# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_tmof3
_database_code_depnum_ccdc_archive 'CCDC 1532007'
_audit_update_record             
;
2017-04-21 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_audit_creation_date             2017-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C40 H48 O16 Zn4), 0.75(O)'
_chemical_formula_sum            'C10 H13.50 O4.75 Zn'
_chemical_formula_weight         275.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   6.1355(4)
_cell_length_b                   13.0213(7)
_cell_length_c                   14.8255(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.798(5)
_cell_angle_gamma                90
_cell_volume                     1183.86(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1366
_cell_measurement_temperature    119.90(14)
_cell_measurement_theta_max      28.6150
_cell_measurement_theta_min      3.6410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
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    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2838
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.90(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  15.00   1.00   10.00    --  -19.63  38.00  90.00   40
  2  ω    -51.00  29.00   1.00   10.00    --   20.88 -38.00-120.00   80
  3  ω    -82.00 -35.00   1.00   10.00    --  -19.63-178.00  90.00   47
  4  ω    -95.00 -40.00   1.00   10.00    --  -19.63 178.00  30.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372378000
_diffrn_orient_matrix_UB_12      -0.0257790000
_diffrn_orient_matrix_UB_13      -0.0397326000
_diffrn_orient_matrix_UB_21      0.0303869000
_diffrn_orient_matrix_UB_22      0.0428874000
_diffrn_orient_matrix_UB_23      -0.0262750000
_diffrn_orient_matrix_UB_31      0.1052047000
_diffrn_orient_matrix_UB_32      -0.0215166000
_diffrn_orient_matrix_UB_33      -0.0047581000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1055
_reflns_number_total             1166
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (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         0.932
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1166
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0975
_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(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) O4S(0.125) O3S(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.2500 0.55813(3) 0.5000 0.0198(2) Uani 1 2 d S T P . .
O1 O 0.2915(3) 0.46957(19) 0.39607(14) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.5267(3) 0.35107(18) 0.44881(13) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.3075(5) 0.3098(3) 0.3176(2) 0.0352(9) Uani 1 1 d . . . . .
C1 C 0.3789(5) 0.3822(3) 0.3932(2) 0.0274(7) Uani 1 1 d . . . . .
C3 C 0.1728(15) 0.2314(8) 0.3449(5) 0.056(2) Uani 0.5 1 d . U . A 3
H3A H 0.0425 0.2610 0.3697 0.068 Uiso 0.5 1 calc R . . A 3
H3B H 0.2472 0.1929 0.3927 0.068 Uiso 0.5 1 calc R . . A 3
C4 C 0.0643(11) 0.2945(7) 0.3134(5) 0.0388(18) Uani 0.5 1 d . . . A 1
H4A H -0.0075 0.3605 0.3066 0.047 Uiso 0.5 1 calc R . . A 1
H4B H 0.0183 0.2638 0.3692 0.047 Uiso 0.5 1 calc R . . A 1
C5 C 0.1553(16) 0.3747(8) 0.2448(7) 0.070(3) Uani 0.5 1 d . . . A 4
H5A H 0.0248 0.3990 0.2734 0.084 Uiso 0.5 1 calc R . . A 4
H5B H 0.2348 0.4339 0.2235 0.084 Uiso 0.5 1 calc R . . A 4
C6 C 0.3940(13) 0.3424(7) 0.2316(5) 0.044(2) Uani 0.5 1 d . . . A 3
H6A H 0.5519 0.3456 0.2369 0.053 Uiso 0.5 1 calc R . . A 3
H6B H 0.3406 0.4107 0.2171 0.053 Uiso 0.5 1 calc R . . A 3
C7 C 0.5031(11) 0.2751(7) 0.2661(5) 0.044(2) Uani 0.5 1 d . . . A 1
H7A H 0.6028 0.2381 0.3065 0.053 Uiso 0.5 1 calc R . . A 1
H7B H 0.5791 0.3347 0.2437 0.053 Uiso 0.5 1 calc R . . A 1
C8 C 0.4076(15) 0.1964(6) 0.3354(6) 0.052(2) Uani 0.5 1 d . . . A 4
H8A H 0.5651 0.2006 0.3423 0.062 Uiso 0.5 1 calc R . . A 4
H8B H 0.3514 0.1684 0.3907 0.062 Uiso 0.5 1 calc R . . A 4
O4S O 0.7500 0.061(4) 0.5000 0.19(3) Uani 0.25 2 d S T P B 2
O3S O 0.601(5) 0.012(3) 0.477(2) 0.166(11) Uani 0.25 1 d . . . C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.948(2) 2_556 ?
Zn1 O1 1.948(2) . ?
Zn1 O2 1.946(2) 5_666 ?
Zn1 O2 1.946(2) 6_565 ?
O1 C1 1.259(4) . ?
O2 Zn1 1.946(2) 5_666 ?
O2 C1 1.273(4) . ?
C2 C1 1.518(4) . ?
C2 C3 1.382(9) . ?
C2 C4 1.505(8) . ?
C2 C5 1.640(9) . ?
C2 C6 1.460(8) . ?
C2 C7 1.512(8) . ?
C2 C8 1.618(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C6 1.533(10) 7 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C7 1.532(9) 7 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C8 1.547(10) 7 ?
C6 C3 1.533(10) 7 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C4 1.532(9) 7 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C5 1.547(10) 7 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O3S O3S 1.46(6) 5_656 ?

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 Zn1 O1 107.39(14) 2_556 . ?
O2 Zn1 O1 99.15(9) 5_666 2_556 ?
O2 Zn1 O1 99.15(9) 6_565 . ?
O2 Zn1 O1 124.09(9) 6_565 2_556 ?
O2 Zn1 O1 124.09(9) 5_666 . ?
O2 Zn1 O2 105.15(13) 5_666 6_565 ?
C1 O1 Zn1 128.9(2) . . ?
C1 O2 Zn1 122.5(2) . 5_666 ?
C1 C2 C5 108.1(4) . . ?
C1 C2 C8 110.3(3) . . ?
C3 C2 C1 113.8(4) . . ?
C3 C2 C6 135.0(5) . . ?
C4 C2 C1 112.1(3) . . ?
C4 C2 C7 137.8(4) . . ?
C6 C2 C1 111.1(4) . . ?
C7 C2 C1 110.1(3) . . ?
C8 C2 C5 141.6(4) . . ?
O1 C1 O2 124.2(3) . . ?
O1 C1 C2 118.2(3) . . ?
O2 C1 C2 117.6(3) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C6 113.3(6) . 7 ?
H3A C3 H3B 107.7 . . ?
C6 C3 H3A 108.9 7 . ?
C6 C3 H3B 108.9 7 . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 C7 110.8(5) . 7 ?
H4A C4 H4B 108.1 . . ?
C7 C4 H4A 109.5 7 . ?
C7 C4 H4B 109.5 7 . ?
C2 C5 H5A 109.9 . . ?
C2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C8 C5 C2 108.7(6) 7 . ?
C8 C5 H5A 109.9 7 . ?
C8 C5 H5B 109.9 7 . ?
C2 C6 C3 111.6(6) . 7 ?
C2 C6 H6A 109.3 . . ?
C2 C6 H6B 109.3 . . ?
C3 C6 H6A 109.3 7 . ?
C3 C6 H6B 109.3 7 . ?
H6A C6 H6B 108.0 . . ?
C2 C7 C4 111.5(5) . 7 ?
C2 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C4 C7 H7A 109.3 7 . ?
C4 C7 H7B 109.3 7 . ?
H7A C7 H7B 108.0 . . ?
C2 C8 H8A 109.7 . . ?
C2 C8 H8B 109.7 . . ?
C5 C8 C2 109.7(5) 7 . ?
C5 C8 H8A 109.7 7 . ?
C5 C8 H8B 109.7 7 . ?
H8A C8 H8B 108.2 . . ?

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
Zn1 O1 C1 O2 -28.0(4) . . . . ?
Zn1 O1 C1 C2 153.3(2) . . . . ?
Zn1 O2 C1 O1 -35.4(4) 5_666 . . . ?
Zn1 O2 C1 C2 143.3(2) 5_666 . . . ?
C1 C2 C3 C6 -178.8(6) . . . 7 ?
C1 C2 C4 C7 177.5(5) . . . 7 ?
C1 C2 C5 C8 176.7(7) . . . 7 ?
C1 C2 C6 C3 178.8(6) . . . 7 ?
C1 C2 C7 C4 -177.5(6) . . . 7 ?
C1 C2 C8 C5 -176.7(7) . . . 7 ?
C3 C2 C1 O1 -104.9(6) . . . . ?
C3 C2 C1 O2 76.3(6) . . . . ?
C3 C2 C6 C3 -3.5(15) . . . 7 ?
C4 C2 C1 O1 -54.0(6) . . . . ?
C4 C2 C1 O2 127.2(5) . . . . ?
C4 C2 C7 C4 0.7(14) . . . 7 ?
C5 C2 C1 O1 10.0(6) . . . . ?
C5 C2 C1 O2 -168.8(5) . . . . ?
C5 C2 C8 C5 2.6(16) . . . 7 ?
C6 C2 C1 O1 73.3(6) . . . . ?
C6 C2 C1 O2 -105.5(5) . . . . ?
C6 C2 C3 C6 3.6(15) . . . 7 ?
C7 C2 C1 O1 124.7(5) . . . . ?
C7 C2 C1 O2 -54.1(6) . . . . ?
C7 C2 C4 C7 -0.7(14) . . . 7 ?
C8 C2 C1 O1 -170.5(4) . . . . ?
C8 C2 C1 O2 10.7(5) . . . . ?
C8 C2 C5 C8 -2.6(16) . . . 7 ?

_shelx_SHELXL_version_number     2014/7
_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 1.891
_oxdiff_exptl_absorpt_empirical_full_min 0.540
####################################################################### 
# 
# 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_pytmof
_database_code_depnum_ccdc_archive 'CCDC 1532006'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_audit_creation_date             2017-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H48 O16 Zn4'
_chemical_formula_sum            'C46 H62 N2 O18 Zn4'
_chemical_formula_weight         1192.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.1210(2)
_cell_length_b                   19.5910(9)
_cell_length_c                   19.6970(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.675(2)
_cell_angle_gamma                90
_cell_volume                     2361.83(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    914
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3902
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1837
_reflns_number_total             2076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.042
_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)+(0.0983P)²+26.9843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          'Refined as a 2-component twin., Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.898(4) 0.102(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C2A(0.5) C2B(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) C3B(0.5) H3BA(0.5)
 H3BB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5) C5A(0.5)
 H5AA(0.5) H5AB(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 C8B(0.5) H8BB(0.5) H8BA(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C9B(0.5) H9BA(0.5)
 H9BB(0.5) C10A(0.5) H10A(0.5) H10B(0.5) C10B(0.5) H10C(0.5) H10D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C3A(H3AA,H3AB), C3B(H3BA,H3BB), C4A(H4AA,H4AB), C4B(H4BA,H4BB), C5A(H5AA,
 H5AB), C5B(H5BA,H5BB), C8A(H8AA,H8AB), C8B(H8BB,H8BA), C9A(H9AA,H9AB),
 C9B(H9BA,H9BB), C10A(H10A,H10B), C10B(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.50147(13) 0.77674(3) 0.52538(3) 0.0192(3) Uani 1 1 d . U . . .
O1 O 0.4597(8) 0.6790(2) 0.5356(3) 0.0332(11) Uani 1 1 d . U . . .
O2 O 0.2137(9) 0.6539(2) 0.4555(3) 0.0387(13) Uani 1 1 d . U . . .
O3 O 0.7212(8) 0.7909(3) 0.5955(2) 0.0333(11) Uani 1 1 d . U . . .
O4 O 0.9616(8) 0.7080(3) 0.5713(2) 0.0310(11) Uani 1 1 d . U . . .
C1 C 0.3640(12) 0.6385(4) 0.4956(5) 0.0401(17) Uani 1 1 d . U . . .
C2A C 0.440(3) 0.5646(8) 0.4811(10) 0.028(3) Uani 0.5 1 d . U P A -1
C2B C 0.561(3) 0.4380(7) 0.4889(9) 0.024(3) Uani 0.5 1 d . U P A -1
C3A C 0.358(2) 0.5304(7) 0.5496(8) 0.030(3) Uani 0.5 1 d . U P A -1
H3AA H 0.4089 0.5578 0.5889 0.036 Uiso 0.5 1 calc R . P A -1
H3AB H 0.1966 0.5292 0.5499 0.036 Uiso 0.5 1 calc R . P A -1
C3B C 0.450(3) 0.4564(7) 0.5556(8) 0.036(3) Uani 0.5 1 d . U P A -1
H3BA H 0.5566 0.4536 0.5937 0.043 Uiso 0.5 1 calc R . P A -1
H3BB H 0.3296 0.4240 0.5645 0.043 Uiso 0.5 1 calc R . P A -1
C4A C 0.343(3) 0.5254(7) 0.4230(8) 0.037(3) Uani 0.5 1 d . U P A -1
H4AA H 0.4004 0.5435 0.3798 0.044 Uiso 0.5 1 calc R . P A -1
H4AB H 0.1823 0.5316 0.4224 0.044 Uiso 0.5 1 calc R . P A -1
C4B C 0.398(3) 0.4466(7) 0.4286(8) 0.038(3) Uani 0.5 1 d . U P A -1
H4BA H 0.2633 0.4200 0.4369 0.046 Uiso 0.5 1 calc R . P A -1
H4BB H 0.4642 0.4302 0.3860 0.046 Uiso 0.5 1 calc R . P A -1
C5A C 0.692(2) 0.5590(6) 0.4836(7) 0.027(3) Uani 0.5 1 d . U P A -1
H5AA H 0.7490 0.5787 0.5265 0.033 Uiso 0.5 1 calc R . P A -1
H5AB H 0.7558 0.5843 0.4452 0.033 Uiso 0.5 1 calc R . P A -1
C5B C 0.753(2) 0.4807(6) 0.4790(8) 0.032(3) Uani 0.5 1 d . U P A -1
H5BA H 0.8161 0.4710 0.4339 0.038 Uiso 0.5 1 calc R . P A -1
H5BB H 0.8649 0.4697 0.5140 0.038 Uiso 0.5 1 calc R . P A -1
C6 C 0.8694(12) 0.7491(5) 0.6129(3) 0.0350(15) Uani 1 1 d . U . . .
C7 C 0.9420(12) 0.7479(5) 0.6866(3) 0.0405(17) Uani 1 1 d . U . . .
C8A C 1.128(3) 0.6914(13) 0.7005(8) 0.053(4) Uani 0.5 1 d . U P B 1
H8AA H 1.2300 0.6869 0.6621 0.064 Uiso 0.5 1 calc R . P B 1
H8AB H 1.0663 0.6462 0.7120 0.064 Uiso 0.5 1 calc R . P B 1
C8B C 1.182(3) 0.7398(11) 0.6959(8) 0.041(4) Uani 0.5 1 d . U P B 2
H8BB H 1.2573 0.7840 0.7022 0.050 Uiso 0.5 1 calc R . P B 2
H8BA H 1.2491 0.7142 0.6582 0.050 Uiso 0.5 1 calc R . P B 2
C9A C 1.047(3) 0.8173(11) 0.7029(7) 0.055(4) Uani 0.5 1 d . U P B 1
H9AA H 0.9831 0.8552 0.6760 0.066 Uiso 0.5 1 calc R . P B 1
H9AB H 1.2082 0.8169 0.6985 0.066 Uiso 0.5 1 calc R . P B 1
C9B C 0.864(3) 0.8158(11) 0.7236(8) 0.054(4) Uani 0.5 1 d . U P B 2
H9BA H 0.7320 0.8098 0.7513 0.064 Uiso 0.5 1 calc R . P B 2
H9BB H 0.8489 0.8555 0.6927 0.064 Uiso 0.5 1 calc R . P B 2
C10A C 0.752(2) 0.7315(10) 0.7297(7) 0.037(3) Uani 0.5 1 d . U P B 1
H10A H 0.6490 0.7006 0.7058 0.044 Uiso 0.5 1 calc R . P B 1
H10B H 0.6741 0.7734 0.7434 0.044 Uiso 0.5 1 calc R . P B 1
C10B C 0.828(3) 0.6888(11) 0.7239(7) 0.046(3) Uani 0.5 1 d . U P B 2
H10C H 0.9189 0.6471 0.7278 0.055 Uiso 0.5 1 calc R . P B 2
H10D H 0.6816 0.6777 0.7050 0.055 Uiso 0.5 1 calc R . P B 2


_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 O1 1.942(5) . ?
Zn1 O2 1.933(5) 7_566 ?
Zn1 O3 1.936(5) . ?
Zn1 O4 1.943(4) 7_666 ?
O1 C1 1.259(9) . ?
O2 Zn1 1.933(5) 7_566 ?
O2 C1 1.243(9) . ?
O3 C6 1.267(9) . ?
O4 Zn1 1.943(4) 7_666 ?
O4 C6 1.285(9) . ?
C1 C2A 1.547(17) . ?
C2A C3A 1.59(2) . ?
C2A C4A 1.49(2) . ?
C2A C5A 1.55(2) . ?
C2B C3B 1.53(2) . ?
C2B C4B 1.55(2) . ?
C2B C5B 1.46(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C3B 1.559(18) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C4B 1.585(17) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C5B 1.583(16) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6 C7 1.513(9) . ?
C7 C8A 1.61(2) . ?
C7 C8B 1.486(18) . ?
C7 C9A 1.54(2) . ?
C7 C9B 1.59(2) . ?
C7 C10A 1.482(16) . ?
C7 C10B 1.54(2) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C10A 1.74(3) 2_756 ?
C8B H8BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B C10B 1.87(2) 2_756 ?
C9A C9A 1.95(3) 2_756 ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9B C9B 1.95(3) 2_756 ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10A C8A 1.74(3) 2_756 ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B C8B 1.87(2) 2_756 ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?

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 Zn1 O4 105.7(2) . 7_666 ?
O2 Zn1 O1 125.6(2) 7_566 . ?
O2 Zn1 O3 103.2(2) 7_566 . ?
O2 Zn1 O4 99.8(2) 7_566 7_666 ?
O3 Zn1 O1 99.1(2) . . ?
O3 Zn1 O4 126.1(2) . 7_666 ?
C1 O1 Zn1 128.1(5) . . ?
C1 O2 Zn1 123.3(5) . 7_566 ?
C6 O3 Zn1 126.1(5) . . ?
C6 O4 Zn1 125.8(5) . 7_666 ?
O1 C1 C2A 124.6(9) . . ?
O2 C1 O1 125.4(7) . . ?
O2 C1 C2A 109.3(9) . . ?
C1 C2A C3A 98.0(12) . . ?
C4A C2A C1 120.3(13) . . ?
C4A C2A C3A 107.9(13) . . ?
C4A C2A C5A 112.0(14) . . ?
C5A C2A C1 111.2(11) . . ?
C5A C2A C3A 105.3(13) . . ?
C3B C2B C4B 110.0(13) . . ?
C5B C2B C3B 110.4(13) . . ?
C5B C2B C4B 110.4(14) . . ?
C2A C3A H3AA 109.7 . . ?
C2A C3A H3AB 109.7 . . ?
H3AA C3A H3AB 108.2 . . ?
C3B C3A C2A 109.8(12) . . ?
C3B C3A H3AA 109.7 . . ?
C3B C3A H3AB 109.7 . . ?
C2B C3B C3A 108.5(12) . . ?
C2B C3B H3BA 110.0 . . ?
C2B C3B H3BB 110.0 . . ?
C3A C3B H3BA 110.0 . . ?
C3A C3B H3BB 110.0 . . ?
H3BA C3B H3BB 108.4 . . ?
C2A C4A H4AA 109.3 . . ?
C2A C4A H4AB 109.3 . . ?
C2A C4A C4B 111.4(12) . . ?
H4AA C4A H4AB 108.0 . . ?
C4B C4A H4AA 109.3 . . ?
C4B C4A H4AB 109.3 . . ?
C2B C4B C4A 107.1(11) . . ?
C2B C4B H4BA 110.3 . . ?
C2B C4B H4BB 110.3 . . ?
C4A C4B H4BA 110.3 . . ?
C4A C4B H4BB 110.3 . . ?
H4BA C4B H4BB 108.5 . . ?
C2A C5A H5AA 110.1 . . ?
C2A C5A H5AB 110.1 . . ?
C2A C5A C5B 107.8(11) . . ?
H5AA C5A H5AB 108.5 . . ?
C5B C5A H5AA 110.1 . . ?
C5B C5A H5AB 110.1 . . ?
C2B C5B C5A 110.8(11) . . ?
C2B C5B H5BA 109.5 . . ?
C2B C5B H5BB 109.5 . . ?
C5A C5B H5BA 109.5 . . ?
C5A C5B H5BB 109.5 . . ?
H5BA C5B H5BB 108.1 . . ?
O3 C6 O4 123.5(6) . . ?
O3 C6 C7 118.2(7) . . ?
O4 C6 C7 118.4(7) . . ?
C6 C7 C8A 112.0(9) . . ?
C6 C7 C9A 107.6(8) . . ?
C6 C7 C9B 109.8(9) . . ?
C6 C7 C10B 109.9(8) . . ?
C8B C7 C6 113.5(8) . . ?
C8B C7 C9B 109.4(11) . . ?
C8B C7 C10B 108.3(12) . . ?
C9A C7 C8A 106.2(12) . . ?
C10A C7 C6 109.3(8) . . ?
C10A C7 C8A 108.1(11) . . ?
C10A C7 C9A 113.7(11) . . ?
C10B C7 C9B 105.7(12) . . ?
C7 C8A H8AA 112.4 . . ?
C7 C8A H8AB 112.4 . . ?
C7 C8A C10A 96.6(13) . 2_756 ?
H8AA C8A H8AB 110.0 . . ?
C10A C8A H8AA 112.4 2_756 . ?
C10A C8A H8AB 112.4 2_756 . ?
C7 C8B H8BB 112.4 . . ?
C7 C8B H8BA 112.4 . . ?
C7 C8B C10B 96.9(12) . 2_756 ?
H8BB C8B H8BA 109.9 . . ?
C10B C8B H8BB 112.4 2_756 . ?
C10B C8B H8BA 112.4 2_756 . ?
C7 C9A C9A 94.0(9) . 2_756 ?
C7 C9A H9AA 112.9 . . ?
C7 C9A H9AB 112.9 . . ?
C9A C9A H9AA 112.9 2_756 . ?
C9A C9A H9AB 112.9 2_756 . ?
H9AA C9A H9AB 110.3 . . ?
C7 C9B C9B 89.3(9) . 2_756 ?
C7 C9B H9BA 113.8 . . ?
C7 C9B H9BB 113.8 . . ?
C9B C9B H9BA 113.8 2_756 . ?
C9B C9B H9BB 113.8 2_756 . ?
H9BA C9B H9BB 111.0 . . ?
C7 C10A C8A 103.1(11) . 2_756 ?
C7 C10A H10A 111.2 . . ?
C7 C10A H10B 111.2 . . ?
C8A C10A H10A 111.2 2_756 . ?
C8A C10A H10B 111.2 2_756 . ?
H10A C10A H10B 109.1 . . ?
C7 C10B C8B 91.2(11) . 2_756 ?
C7 C10B H10C 113.4 . . ?
C7 C10B H10D 113.4 . . ?
C8B C10B H10C 113.4 2_756 . ?
C8B C10B H10D 113.4 2_756 . ?
H10C C10B H10D 110.7 . . ?

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
Zn1 O1 C1 O2 -27.8(12) . . . . ?
Zn1 O1 C1 C2A 142.2(10) . . . . ?
Zn1 O2 C1 O1 -33.1(11) 7_566 . . . ?
Zn1 O2 C1 C2A 155.6(8) 7_566 . . . ?
Zn1 O3 C6 O4 33.2(11) . . . . ?
Zn1 O3 C6 C7 -147.0(6) . . . . ?
Zn1 O4 C6 O3 28.1(11) 7_666 . . . ?
Zn1 O4 C6 C7 -151.7(6) 7_666 . . . ?
O1 C1 C2A C3A 76.0(13) . . . . ?
O1 C1 C2A C4A -167.7(12) . . . . ?
O1 C1 C2A C5A -33.9(18) . . . . ?
O2 C1 C2A C3A -112.5(10) . . . . ?
O2 C1 C2A C4A 3.7(18) . . . . ?
O2 C1 C2A C5A 137.5(12) . . . . ?
O3 C6 C7 C8A 179.1(11) . . . . ?
O3 C6 C7 C8B -139.8(12) . . . . ?
O3 C6 C7 C9A -64.5(12) . . . . ?
O3 C6 C7 C9B -17.0(13) . . . . ?
O3 C6 C7 C10A 59.4(13) . . . . ?
O3 C6 C7 C10B 98.8(12) . . . . ?
O4 C6 C7 C8A -1.1(13) . . . . ?
O4 C6 C7 C8B 40.0(14) . . . . ?
O4 C6 C7 C9A 115.3(11) . . . . ?
O4 C6 C7 C9B 162.8(10) . . . . ?
O4 C6 C7 C10A -120.8(11) . . . . ?
O4 C6 C7 C10B -81.4(11) . . . . ?
C1 C2A C3A C3B -169.9(12) . . . . ?
C1 C2A C4A C4B -165.6(13) . . . . ?
C1 C2A C5A C5B 171.9(12) . . . . ?
C2A C3A C3B C2B -7.8(16) . . . . ?
C2A C4A C4B C2B -7.0(19) . . . . ?
C2A C5A C5B C2B -13(2) . . . . ?
C3A C2A C4A C4B -54.6(17) . . . . ?
C3A C2A C5A C5B 66.8(15) . . . . ?
C3B C2B C4B C4A 65.9(16) . . . . ?
C3B C2B C5B C5A -54.4(17) . . . . ?
C4A C2A C3A C3B 64.5(16) . . . . ?
C4A C2A C5A C5B -50.3(17) . . . . ?
C4B C2B C3B C3A -56.2(16) . . . . ?
C4B C2B C5B C5A 67.4(17) . . . . ?
C5A C2A C3A C3B -55.3(15) . . . . ?
C5A C2A C4A C4B 60.9(18) . . . . ?
C5B C2B C3B C3A 65.8(17) . . . . ?
C5B C2B C4B C4A -56.1(17) . . . . ?
C6 C7 C8A C10A 153.5(9) . . . 2_756 ?
C6 C7 C8B C10B -146.5(10) . . . 2_756 ?
C6 C7 C9A C9A 147.8(9) . . . 2_756 ?
C6 C7 C9B C9B -143.4(9) . . . 2_756 ?
C6 C7 C10A C8A 151.5(11) . . . 2_756 ?
C6 C7 C10B C8B -146.3(9) . . . 2_756 ?
C8A C7 C9A C9A -92.1(13) . . . 2_756 ?
C8A C7 C10A C8A 29.4(13) . . . 2_756 ?
C8B C7 C9B C9B -18.2(14) . . . 2_756 ?
C8B C7 C10B C8B 89.3(10) . . . 2_756 ?
C9A C7 C8A C10A 36.3(12) . . . 2_756 ?
C9A C7 C10A C8A -88.3(15) . . . 2_756 ?
C9B C7 C8B C10B 90.5(14) . . . 2_756 ?
C9B C7 C10B C8B -27.9(12) . . . 2_756 ?
C10A C7 C8A C10A -86.0(11) . . . 2_756 ?
C10A C7 C9A C9A 26.7(15) . . . 2_756 ?
C10B C7 C8B C10B -24.2(12) . . . 2_756 ?
C10B C7 C9B C9B 98.1(11) . . . 2_756 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.898(4)
2 0.102(4)

####################################################################### 
# 
# 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_tmof2
_database_code_depnum_ccdc_archive 'CCDC 1532008'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_audit_creation_date             2017-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.33(C120 H174 N6 O45 Zn12)'
_chemical_formula_sum            'C45 H69 N3 O16 Zn4'
_chemical_formula_weight         1169.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   12.7557(4)
_cell_length_b                   12.7557(4)
_cell_length_c                   30.6370(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4317.1(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      27.5060
_cell_measurement_theta_min      3.2290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.63614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
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    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            5078
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4269
_reflns_number_total             5078
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (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    ?
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 
;
 Flack x determined using 1486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+3.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1745
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O21S-C21S
 1.2 with sigma of 0.02
 N21S-C21S
 1.4 with sigma of 0.02
 N21S-C22S = N21S-C24S
 1.4 with sigma of 0.02
 C23S-C22S
 1.5 with sigma of 0.02
 C25S-C24S
 1.45 with sigma of 0.02
 N21S-C21S = N11S-C14S
 1.33 with sigma of 0.02
 N11S-C12S = N11S-C14S = N21S-C24S = N21S-C22S
 1.47 with sigma of 0.02
 C25S-C24S = C23S-C22S = C13S-C12S = C15S-C14S
 1.53 with sigma of 0.02
 C8-C3 \\sim C7-C5 \\sim C6-C4
 with sigma of 0.02
 C18-C15 \\sim C16-C13 \\sim C17-C14
 with sigma of 0.02
 N11S-C14S \\sim N11S-C12S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.05
Uanis(C14S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
4. Rigid body (RIGU) restrains
 O4, O3, O1, O2, C0AA, C10, C9, C2, C3, C8, C7, C6, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, O8, O7, O5, C11, C12, C13, C15, C14, C19, C18, C17, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21S, C21S, N21S, C24S, C22S, C23S, C25S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11S, C11S, N11S, C12S, C13S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O8(0.5) N11S(0.5) O7(0.5) O11S(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 C15(0.5) H15A(0.5) H15B(0.5) C11S(0.5) H11S(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 C20(0.5) C19(0.5) C18(0.5) H18A(0.5) H18B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) O21S(0.5) C21S(0.5) H21S(0.5) C24S(0.5) H24A(0.5)
 H24B(0.5) N21S(0.5) C22S(0.5) H22A(0.5) H22B(0.5) C12S(0.5) H12A(0.5)
 H12B(0.5) C13S(0.5) H13C(0.5) H13D(0.5) H13E(0.5) C23S(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C14S(0.5) H14C(0.5) H14D(0.5) C15S(0.5) H15C(0.5)
 H15D(0.5) H15E(0.5) C25S(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
6.a Riding coordinates:
 C13(H13A,H13B), C15(H15A,H15B), C14(H14A,H14B), C18(H18A,H18B), C17(H17A,
 H17B), C16(H16A,H16B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B),
 C24S(H24A,H24B), C22S(H22A,H22B), C12S(H12A,H12B), C14S(H14C,H14D)
6.c Me refined with riding coordinates:
 C13S(H13C,H13D,H13E), C23S(H23A,H23B,H23C), C15S(H15C,H15D,H15E), C25S(H25A,
 H25B,H25C)
6.d Aromatic/amide H refined with riding coordinates:
 C11S(H11S), C21S(H21S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60819(10) 0.46880(9) 0.49122(3) 0.0481(3) Uani 1 1 d . . . . .
Zn2 Zn 0.70709(10) 0.72637(13) 0.44872(3) 0.0621(4) Uani 1 1 d . . . . .
O6 O 0.6270(6) 0.6270(6) 0.5000 0.042(2) Uani 1 2 d S T P A .
O4 O 0.6815(8) 0.4498(8) 0.4391(2) 0.073(2) Uani 1 1 d . U . . .
O3 O 0.7433(9) 0.6326(8) 0.4070(3) 0.084(3) Uani 1 1 d . U . . .
O5 O 1.3496(7) 1.4337(7) 0.5204(3) 0.072(2) Uani 1 1 d . U . . .
O1 O 0.8490(9) 0.2790(9) 0.2512(3) 0.087(3) Uani 1 1 d . U . . .
O2 O 0.7736(8) 0.3738(8) 0.2119(2) 0.076(2) Uani 1 1 d . U . . .
C0AA C 0.7987(11) 0.3420(11) 0.2481(4) 0.066(3) Uani 1 1 d . U . . .
C10 C 0.7199(10) 0.5225(12) 0.4062(3) 0.067(3) Uani 1 1 d . U . . .
C9 C 0.7451(13) 0.4737(14) 0.3646(4) 0.083(3) Uani 1 1 d . U . . .
C11 C 1.3478(10) 1.3478(10) 0.5000 0.068(4) Uani 1 2 d S TU P . .
C2 C 0.7686(12) 0.3823(14) 0.2895(4) 0.081(3) Uani 1 1 d . U . . .
O8 O 0.8540(12) 0.8689(11) 0.4503(5) 0.058(4) Uani 0.5 1 d . U . A -1
C12 C 1.2290(12) 1.2290(12) 0.5000 0.077(4) Uani 1 2 d S TU P . .
N11S N 0.799(2) 0.949(2) 0.3336(7) 0.081(6) Uani 0.5 1 d D U . A -3
O7 O 0.8361(19) 0.8749(17) 0.5190(6) 0.103(8) Uani 0.5 1 d . U . A -1
C3 C 0.8660(17) 0.5098(17) 0.2983(5) 0.116(6) Uani 1 1 d D U . . .
H3A H 0.8604 0.5637 0.2763 0.140 Uiso 1 1 calc R . . . .
H3B H 0.9458 0.5154 0.2948 0.140 Uiso 1 1 calc R . . . .
O11S O 0.7891(19) 0.8901(16) 0.4044(5) 0.088(5) Uani 0.5 1 d . U . A -3
C8 C 0.8589(17) 0.5552(19) 0.3443(5) 0.123(6) Uani 1 1 d D U . . .
H8A H 0.9260 0.5617 0.3625 0.147 Uiso 1 1 calc R . . . .
H8B H 0.8679 0.6367 0.3421 0.147 Uiso 1 1 calc R . . . .
C7 C 0.737(2) 0.354(2) 0.3719(5) 0.151(7) Uani 1 1 d D U . . .
H7A H 0.6557 0.2944 0.3829 0.182 Uiso 1 1 calc R . . . .
H7B H 0.7976 0.3621 0.3940 0.182 Uiso 1 1 calc R . . . .
C6 C 0.6466(17) 0.445(2) 0.3321(5) 0.131(6) Uani 1 1 d D U . . .
H6A H 0.6510 0.5209 0.3222 0.157 Uiso 1 1 calc R . . . .
H6B H 0.5668 0.3940 0.3460 0.157 Uiso 1 1 calc R . . . .
C5 C 0.762(2) 0.3070(19) 0.3279(5) 0.139(6) Uani 1 1 d D U . . .
H5A H 0.8391 0.3066 0.3304 0.166 Uiso 1 1 calc R . . . .
H5B H 0.6965 0.2226 0.3229 0.166 Uiso 1 1 calc R . . . .
C4 C 0.6595(18) 0.376(2) 0.2916(6) 0.151(7) Uani 1 1 d D U . . .
H4A H 0.5952 0.2900 0.2931 0.181 Uiso 1 1 calc R . . . .
H4B H 0.6471 0.4109 0.2646 0.181 Uiso 1 1 calc R . . . .
C13 C 1.118(2) 1.257(2) 0.4923(10) 0.082(6) Uani 0.5 1 d D U . A -1
H13A H 1.1214 1.3172 0.5127 0.099 Uiso 0.5 1 d R . . A -1
H13B H 1.1199 1.2851 0.4627 0.099 Uiso 0.5 1 d R . . A -1
C15 C 1.224(2) 1.158(2) 0.4550(10) 0.088(7) Uani 0.5 1 d D U . A -1
H15A H 1.2539 1.2117 0.4300 0.106 Uiso 0.5 1 d R . . A -1
H15B H 1.2764 1.1235 0.4593 0.106 Uiso 0.5 1 d R . . A -1
C11S C 0.777(3) 0.873(3) 0.3678(8) 0.095(8) Uani 0.5 1 d . U . A -3
H11S H 0.7451 0.7902 0.3598 0.114 Uiso 0.5 1 calc R . . A -3
C14 C 1.210(2) 1.155(2) 0.5342(11) 0.094(7) Uani 0.5 1 d D U . A -1
H14A H 1.2023 1.1910 0.5609 0.113 Uiso 0.5 1 d R . . A -1
H14B H 1.2811 1.1456 0.5369 0.113 Uiso 0.5 1 d R . . A -1
C20 C 0.895(2) 0.910(2) 0.4873(7) 0.074(7) Uani 0.5 1 d . U . . .
C19 C 1.014(2) 1.033(2) 0.4889(9) 0.077(6) Uani 0.5 1 d . U . A -1
C18 C 1.092(2) 1.051(2) 0.4474(10) 0.089(7) Uani 0.5 1 d D U . A -1
H18A H 1.0588 1.0717 0.4226 0.107 Uiso 0.5 1 d R . . A -1
H18B H 1.0907 0.9758 0.4406 0.107 Uiso 0.5 1 d R . . A -1
C17 C 1.099(3) 1.024(2) 0.5273(12) 0.097(8) Uani 0.5 1 d D U . A -1
H17A H 1.0512 0.9991 0.5539 0.117 Uiso 0.5 1 d R . . A -1
H17B H 1.1226 0.9644 0.5205 0.117 Uiso 0.5 1 d R . . A -1
C16 C 1.003(2) 1.128(2) 0.4971(13) 0.095(8) Uani 0.5 1 d D U . A -1
H16A H 0.9828 1.1226 0.5278 0.114 Uiso 0.5 1 d R . . A -1
H16B H 0.9363 1.1241 0.4808 0.114 Uiso 0.5 1 d R . . A -1
O21S O 0.673(2) 0.8753(18) 0.4882(6) 0.096(6) Uani 0.5 1 d D U . A .
C21S C 0.660(4) 0.957(3) 0.4731(11) 0.136(14) Uani 0.5 1 d D U . . .
H21S H 0.6759 0.9739 0.4428 0.163 Uiso 0.5 1 calc R . . A .
C24S C 0.653(5) 1.039(5) 0.5403(12) 0.172(15) Uani 0.5 1 d D U . . .
H24A H 0.5757 0.9929 0.5566 0.206 Uiso 0.5 1 calc R . . A 1
H24B H 0.6865 1.1257 0.5482 0.206 Uiso 0.5 1 calc R . . A 1
N21S N 0.625(5) 1.027(3) 0.4956(11) 0.175(12) Uani 0.5 1 d D U . A .
C22S C 0.643(4) 1.138(3) 0.4765(15) 0.164(14) Uani 0.5 1 d D U . . .
H22A H 0.6725 1.1458 0.4460 0.196 Uiso 0.5 1 calc R . . A .
H22B H 0.7027 1.2085 0.4935 0.196 Uiso 0.5 1 calc R . . . .
C12S C 0.762(3) 0.911(3) 0.2886(7) 0.118(10) Uani 0.5 1 d D U . A -3
H12A H 0.7313 0.8224 0.2866 0.141 Uiso 0.5 1 calc R . . A -3
H12B H 0.8349 0.9516 0.2698 0.141 Uiso 0.5 1 calc R . . A -3
C13S C 0.667(3) 0.937(4) 0.2710(12) 0.143(13) Uani 0.5 1 d D U . A -3
H13C H 0.6478 0.9083 0.2408 0.214 Uiso 0.5 1 calc R . . A -3
H13D H 0.5934 0.8945 0.2889 0.214 Uiso 0.5 1 calc R . . A -3
H13E H 0.6973 1.0240 0.2720 0.214 Uiso 0.5 1 calc R . . A -3
C23S C 0.520(4) 1.125(5) 0.478(2) 0.23(3) Uani 0.5 1 d D U . A .
H23A H 0.5236 1.1972 0.4656 0.344 Uiso 0.5 1 calc R . . . .
H23B H 0.4630 1.0534 0.4614 0.344 Uiso 0.5 1 calc R . . . .
H23C H 0.4930 1.1157 0.5086 0.344 Uiso 0.5 1 calc R . . . .
C14S C 0.870(5) 1.072(5) 0.347(3) 0.28(5) Uani 0.5 1 d D U . A -3
H14C H 0.8457 1.0757 0.3776 0.333 Uiso 0.5 1 calc R . . A -3
H14D H 0.8422 1.1187 0.3293 0.333 Uiso 0.5 1 calc R . . A -3
C15S C 1.010(4) 1.144(5) 0.3461(16) 0.18(2) Uani 0.5 1 d D . . A -3
H15C H 1.0390 1.2263 0.3567 0.274 Uiso 0.5 1 calc R . . A -3
H15D H 1.0413 1.1035 0.3648 0.274 Uiso 0.5 1 calc R . . A -3
H15E H 1.0377 1.1469 0.3160 0.274 Uiso 0.5 1 calc R . . A -3
C25S C 0.738(6) 1.001(7) 0.556(2) 0.24(2) Uani 0.5 1 d D U . A 1
H25A H 0.7488 1.0138 0.5876 0.354 Uiso 0.5 1 calc R . . A 1
H25B H 0.7043 0.9144 0.5497 0.354 Uiso 0.5 1 calc R . . A 1
H25C H 0.8156 1.0478 0.5412 0.354 Uiso 0.5 1 calc R . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 3.126(2) 4_556 ?
Zn1 Zn2 3.1523(17) . ?
Zn1 O6 1.929(5) . ?
Zn1 O4 1.926(7) . ?
Zn1 O5 2.002(7) 4_446 ?
Zn1 O2 1.940(8) 2_655 ?
Zn2 O6 1.955(5) . ?
Zn2 O3 1.957(9) . ?
Zn2 O1 1.995(8) 5_565 ?
Zn2 O8 1.848(12) . ?
Zn2 O11S 2.261(16) . ?
Zn2 O21S 2.467(18) . ?
O6 Zn1 1.928(5) 4_556 ?
O6 Zn2 1.955(5) 4_556 ?
O4 C10 1.289(13) . ?
O3 C10 1.282(15) . ?
O5 Zn1 2.002(7) 4_666 ?
O5 C11 1.253(9) . ?
O1 Zn2 1.995(8) 5_665 ?
O1 C0AA 1.258(14) . ?
O2 Zn1 1.940(8) 3_664 ?
O2 C0AA 1.275(14) . ?
C0AA C2 1.491(16) . ?
C10 C9 1.520(15) . ?
C9 C8 1.44(2) . ?
C9 C7 1.50(2) . ?
C9 C6 1.50(2) . ?
C11 O5 1.253(9) 4_556 ?
C11 C12 1.52(2) . ?
C2 C3 1.50(2) . ?
C2 C5 1.49(2) . ?
C2 C4 1.36(2) . ?
O8 C20 1.25(3) . ?
C12 C13 1.65(3) . ?
C12 C15 1.64(3) . ?
C12 C14 1.35(3) . ?
N11S C11S 1.36(3) . ?
N11S C12S 1.46(2) . ?
N11S C14S 1.431(18) . ?
O7 C20 1.17(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C8 1.542(17) . ?
O11S C11S 1.14(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.567(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C4 1.574(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 H13A 0.9704 . ?
C13 H13B 0.9698 . ?
C13 C16 1.57(2) . ?
C15 H15A 0.9708 . ?
C15 H15B 0.9694 . ?
C15 C18 1.57(2) . ?
C11S H11S 0.9500 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9705 . ?
C14 C17 1.57(2) . ?
C20 C20 0.85(5) 4_556 ?
C20 C19 1.54(3) . ?
C19 C18 1.56(4) . ?
C19 C17 1.65(5) . ?
C19 C16 1.30(5) . ?
C18 H18A 0.9697 . ?
C18 H18B 0.9703 . ?
C17 H17A 0.9693 . ?
C17 H17B 0.9705 . ?
C16 H16A 0.9697 . ?
C16 H16B 0.9703 . ?
O21S C21S 1.23(2) . ?
C21S H21S 0.9500 . ?
C21S N21S 1.365(18) . ?
C24S H24A 0.9900 . ?
C24S H24B 0.9900 . ?
C24S N21S 1.405(19) . ?
C24S C25S 1.479(19) . ?
N21S C22S 1.430(19) . ?
C22S H22A 0.9900 . ?
C22S H22B 0.9900 . ?
C22S C23S 1.501(19) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C13S 1.51(3) . ?
C13S H13C 0.9800 . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C15S 1.55(3) . ?
C15S H15C 0.9800 . ?
C15S H15D 0.9800 . ?
C15S H15E 0.9800 . ?
C25S H25A 0.9800 . ?
C25S H25B 0.9800 . ?
C25S H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Zn1 Zn1 Zn2 61.53(4) 4_556 . ?
O6 Zn1 Zn1 35.85(19) . 4_556 ?
O6 Zn1 Zn2 36.03(10) . . ?
O6 Zn1 O5 109.2(3) . 4_446 ?
O6 Zn1 O2 112.0(3) . 2_655 ?
O4 Zn1 Zn1 131.6(3) . 4_556 ?
O4 Zn1 Zn2 79.8(3) . . ?
O4 Zn1 O6 115.7(3) . . ?
O4 Zn1 O5 100.4(3) . 4_446 ?
O4 Zn1 O2 118.3(4) . 2_655 ?
O5 Zn1 Zn1 74.4(2) 4_446 4_556 ?
O5 Zn1 Zn2 115.6(3) 4_446 . ?
O2 Zn1 Zn1 109.9(3) 2_655 4_556 ?
O2 Zn1 Zn2 138.5(3) 2_655 . ?
O2 Zn1 O5 98.4(4) 2_655 4_446 ?
O6 Zn2 Zn1 35.46(10) . . ?
O6 Zn2 O3 109.6(3) . . ?
O6 Zn2 O1 102.9(3) . 5_565 ?
O6 Zn2 O11S 158.6(5) . . ?
O6 Zn2 O21S 82.4(5) . . ?
O3 Zn2 Zn1 74.1(2) . . ?
O3 Zn2 O1 96.7(4) . 5_565 ?
O3 Zn2 O11S 91.8(5) . . ?
O3 Zn2 O21S 167.8(5) . . ?
O1 Zn2 Zn1 106.7(3) 5_565 . ?
O1 Zn2 O11S 73.6(6) 5_565 . ?
O1 Zn2 O21S 77.8(6) 5_565 . ?
O8 Zn2 Zn1 134.0(5) . . ?
O8 Zn2 O6 124.1(5) . . ?
O8 Zn2 O3 100.7(6) . . ?
O8 Zn2 O1 119.2(6) . 5_565 ?
O8 Zn2 O21S 73.2(7) . . ?
O11S Zn2 Zn1 165.9(4) . . ?
O11S Zn2 O21S 76.2(6) . . ?
O21S Zn2 Zn1 117.8(5) . . ?
Zn1 O6 Zn1 108.3(4) 4_556 . ?
Zn1 O6 Zn2 111.58(5) . 4_556 ?
Zn1 O6 Zn2 108.51(5) . . ?
Zn1 O6 Zn2 108.51(5) 4_556 4_556 ?
Zn1 O6 Zn2 111.58(5) 4_556 . ?
Zn2 O6 Zn2 108.4(4) . 4_556 ?
C10 O4 Zn1 126.3(8) . . ?
C10 O3 Zn2 133.3(7) . . ?
C11 O5 Zn1 123.7(7) . 4_666 ?
C0AA O1 Zn2 133.7(8) . 5_665 ?
C0AA O2 Zn1 124.0(8) . 3_664 ?
O1 C0AA O2 124.0(11) . . ?
O1 C0AA C2 117.2(11) . . ?
O2 C0AA C2 118.9(12) . . ?
O4 C10 C9 116.3(12) . . ?
O3 C10 O4 124.7(10) . . ?
O3 C10 C9 119.0(10) . . ?
C8 C9 C10 114.2(12) . . ?
C8 C9 C7 109.3(16) . . ?
C8 C9 C6 107.9(14) . . ?
C7 C9 C10 112.0(11) . . ?
C6 C9 C10 109.6(11) . . ?
C6 C9 C7 103.2(16) . . ?
O5 C11 O5 127.0(12) 4_556 . ?
O5 C11 C12 116.5(6) . . ?
O5 C11 C12 116.5(6) 4_556 . ?
C0AA C2 C3 108.1(11) . . ?
C0AA C2 C5 113.0(13) . . ?
C5 C2 C3 107.9(15) . . ?
C4 C2 C0AA 117.0(13) . . ?
C4 C2 C3 108.9(17) . . ?
C4 C2 C5 101.4(15) . . ?
C20 O8 Zn2 116.5(13) . . ?
C11 C12 C13 108.7(9) . . ?
C11 C12 C15 107.2(9) . . ?
C15 C12 C13 101.9(16) . . ?
C14 C12 C11 116.0(12) . . ?
C14 C12 C13 113.3(17) . . ?
C14 C12 C15 108.6(19) . . ?
C11S N11S C12S 125(2) . . ?
C11S N11S C14S 111(5) . . ?
C14S N11S C12S 124(4) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C8 113.5(14) . . ?
H3A C3 H3B 107.7 . . ?
C8 C3 H3A 108.9 . . ?
C8 C3 H3B 108.9 . . ?
C11S O11S Zn2 117(2) . . ?
C9 C8 C3 110.6(15) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C7 H7A 109.7 . . ?
C9 C7 H7B 109.7 . . ?
C9 C7 C5 109.7(14) . . ?
H7A C7 H7B 108.2 . . ?
C5 C7 H7A 109.7 . . ?
C5 C7 H7B 109.7 . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
C9 C6 C4 110.6(15) . . ?
H6A C6 H6B 108.1 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C2 C5 C7 113.0(16) . . ?
C2 C5 H5A 109.0 . . ?
C2 C5 H5B 109.0 . . ?
C7 C5 H5A 109.0 . . ?
C7 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C2 C4 C6 113.3(16) . . ?
C2 C4 H4A 108.9 . . ?
C2 C4 H4B 108.9 . . ?
C6 C4 H4A 108.9 . . ?
C6 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C12 C13 H13A 111.9 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 C12 102(2) . . ?
C16 C13 H13A 114.9 . . ?
C16 C13 H13B 108.2 . . ?
C12 C15 H15A 112.3 . . ?
C12 C15 H15B 107.1 . . ?
H15A C15 H15B 108.5 . . ?
C18 C15 C12 109.3(19) . . ?
C18 C15 H15A 111.5 . . ?
C18 C15 H15B 108.0 . . ?
N11S C11S H11S 114.3 . . ?
O11S C11S N11S 131(3) . . ?
O11S C11S H11S 114.3 . . ?
C12 C14 H14A 110.1 . . ?
C12 C14 H14B 107.7 . . ?
C12 C14 C17 113(3) . . ?
H14A C14 H14B 108.1 . . ?
C17 C14 H14A 111.2 . . ?
C17 C14 H14B 106.6 . . ?
O8 C20 C19 116.8(19) . . ?
O7 C20 O8 122.1(19) . . ?
O7 C20 C19 119(2) . . ?
C20 C20 O8 146(5) 4_556 . ?
C20 C20 O7 48(3) 4_556 . ?
C20 C20 C19 89.1(13) 4_556 . ?
C20 C19 C18 110(2) . . ?
C20 C19 C17 107(2) . . ?
C18 C19 C17 101(3) . . ?
C16 C19 C20 117(3) . . ?
C16 C19 C18 112(3) . . ?
C16 C19 C17 108(2) . . ?
C15 C18 H18A 107.6 . . ?
C15 C18 H18B 111.5 . . ?
C19 C18 C15 110(2) . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 107.9 . . ?
C14 C17 C19 107(3) . . ?
C14 C17 H17A 108.8 . . ?
C14 C17 H17B 112.9 . . ?
C19 C17 H17A 107.2 . . ?
C19 C17 H17B 112.2 . . ?
H17A C17 H17B 108.3 . . ?
C13 C16 H16A 103.9 . . ?
C13 C16 H16B 109.7 . . ?
C19 C16 C13 119(3) . . ?
C19 C16 H16A 105.7 . . ?
C19 C16 H16B 110.5 . . ?
H16A C16 H16B 107.1 . . ?
C21S O21S Zn2 128.4(19) . . ?
O21S C21S H21S 116.8 . . ?
O21S C21S N21S 126(3) . . ?
N21S C21S H21S 116.8 . . ?
H24A C24S H24B 107.2 . . ?
N21S C24S H24A 107.9 . . ?
N21S C24S H24B 107.9 . . ?
N21S C24S C25S 118(5) . . ?
C25S C24S H24A 107.9 . . ?
C25S C24S H24B 107.9 . . ?
C21S N21S C24S 115(3) . . ?
C21S N21S C22S 119(3) . . ?
C24S N21S C22S 112(4) . . ?
N21S C22S H22A 111.1 . . ?
N21S C22S H22B 111.1 . . ?
N21S C22S C23S 103(3) . . ?
H22A C22S H22B 109.0 . . ?
C23S C22S H22A 111.1 . . ?
C23S C22S H22B 111.1 . . ?
N11S C12S H12A 108.5 . . ?
N11S C12S H12B 108.5 . . ?
N11S C12S C13S 115(3) . . ?
H12A C12S H12B 107.5 . . ?
C13S C12S H12A 108.5 . . ?
C13S C12S H12B 108.5 . . ?
C12S C13S H13C 109.5 . . ?
C12S C13S H13D 109.5 . . ?
C12S C13S H13E 109.5 . . ?
H13C C13S H13D 109.5 . . ?
H13C C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23B 109.5 . . ?
C22S C23S H23C 109.5 . . ?
H23A C23S H23B 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
N11S C14S H14C 106.5 . . ?
N11S C14S H14D 106.5 . . ?
N11S C14S C15S 123(5) . . ?
H14C C14S H14D 106.5 . . ?
C15S C14S H14C 106.5 . . ?
C15S C14S H14D 106.5 . . ?
C14S C15S H15C 109.5 . . ?
C14S C15S H15D 109.5 . . ?
C14S C15S H15E 109.5 . . ?
H15C C15S H15D 109.5 . . ?
H15C C15S H15E 109.5 . . ?
H15D C15S H15E 109.5 . . ?
C24S C25S H25A 109.5 . . ?
C24S C25S H25B 109.5 . . ?
C24S C25S H25C 109.5 . . ?
H25A C25S H25B 109.5 . . ?
H25A C25S H25C 109.5 . . ?
H25B C25S H25C 109.5 . . ?

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
Zn1 Zn2 O8 C20 -54(2) . . . . ?
Zn1 O4 C10 O3 18.2(18) . . . . ?
Zn1 O4 C10 C9 -165.3(8) . . . . ?
Zn1 O5 C11 O5 22.5(4) 4_666 . . 4_556 ?
Zn1 O5 C11 C12 -157.5(4) 4_666 . . . ?
Zn1 O2 C0AA O1 -26.3(17) 3_664 . . . ?
Zn1 O2 C0AA C2 152.9(9) 3_664 . . . ?
Zn2 O3 C10 O4 -13(2) . . . . ?
Zn2 O3 C10 C9 170.4(9) . . . . ?
Zn2 O1 C0AA O2 38.5(19) 5_665 . . . ?
Zn2 O1 C0AA C2 -140.7(10) 5_665 . . . ?
Zn2 O8 C20 O7 -14(4) . . . . ?
Zn2 O8 C20 C20 47(10) . . . 4_556 ?
Zn2 O8 C20 C19 -176(2) . . . . ?
Zn2 O11S C11S N11S 169(3) . . . . ?
Zn2 O21S C21S N21S 170(4) . . . . ?
O6 Zn2 O8 C20 -9(2) . . . . ?
O4 C10 C9 C8 -133.4(15) . . . . ?
O4 C10 C9 C7 -8.4(19) . . . . ?
O4 C10 C9 C6 105.4(15) . . . . ?
O3 Zn2 O8 C20 -132(2) . . . . ?
O3 C10 C9 C8 43.3(19) . . . . ?
O3 C10 C9 C7 168.3(15) . . . . ?
O3 C10 C9 C6 -77.9(17) . . . . ?
O5 C11 C12 C13 -137.3(12) 4_556 . . . ?
O5 C11 C12 C13 42.7(12) . . . . ?
O5 C11 C12 C15 152.1(15) . . . . ?
O5 C11 C12 C15 -27.9(15) 4_556 . . . ?
O5 C11 C12 C14 -86.4(19) . . . . ?
O5 C11 C12 C14 93.6(19) 4_556 . . . ?
O1 Zn2 O8 C20 124(2) 5_565 . . . ?
O1 C0AA C2 C3 98.7(16) . . . . ?
O1 C0AA C2 C5 -20.7(19) . . . . ?
O1 C0AA C2 C4 -138.0(18) . . . . ?
O2 C0AA C2 C3 -80.6(17) . . . . ?
O2 C0AA C2 C5 160.0(15) . . . . ?
O2 C0AA C2 C4 43(2) . . . . ?
C0AA C2 C3 C8 -169.6(16) . . . . ?
C0AA C2 C5 C7 176.9(16) . . . . ?
C0AA C2 C4 C6 -167.9(16) . . . . ?
C10 C9 C8 C3 -169.0(15) . . . . ?
C10 C9 C7 C5 179.1(15) . . . . ?
C10 C9 C6 C4 -171.4(16) . . . . ?
C9 C7 C5 C2 -8(3) . . . . ?
C9 C6 C4 C2 -15(3) . . . . ?
C11 C12 C13 C16 -175.6(19) . . . . ?
C11 C12 C15 C18 -166(2) . . . . ?
C11 C12 C14 C17 -168(2) . . . . ?
C2 C3 C8 C9 -13(3) . . . . ?
O8 C20 C19 C18 -29(4) . . . . ?
O8 C20 C19 C17 -139(3) . . . . ?
O8 C20 C19 C16 101(4) . . . . ?
C12 C13 C16 C19 -25(4) . . . . ?
C12 C15 C18 C19 -10(4) . . . . ?
C12 C14 C17 C19 -19(4) . . . . ?
O7 C20 C19 C18 168(3) . . . . ?
O7 C20 C19 C17 58(4) . . . . ?
O7 C20 C19 C16 -62(5) . . . . ?
C3 C2 C5 C7 57(2) . . . . ?
C3 C2 C4 C6 -45(2) . . . . ?
C8 C9 C7 C5 -53(2) . . . . ?
C8 C9 C6 C4 64(2) . . . . ?
C7 C9 C8 C3 65(2) . . . . ?
C7 C9 C6 C4 -52.0(19) . . . . ?
C6 C9 C8 C3 -47(2) . . . . ?
C6 C9 C7 C5 61(2) . . . . ?
C5 C2 C3 C8 -47(2) . . . . ?
C5 C2 C4 C6 69(2) . . . . ?
C4 C2 C3 C8 62(2) . . . . ?
C4 C2 C5 C7 -57(2) . . . . ?
C13 C12 C15 C18 -52(3) . . . . ?
C13 C12 C14 C17 65(3) . . . . ?
C15 C12 C13 C16 72(2) . . . . ?
C15 C12 C14 C17 -48(3) . . . . ?
C11S N11S C12S C13S 113(4) . . . . ?
C11S N11S C14S C15S 91(9) . . . . ?
C14 C12 C13 C16 -45(2) . . . . ?
C14 C12 C15 C18 68(3) . . . . ?
C20 C20 C19 C18 129(5) 4_556 . . . ?
C20 C20 C19 C17 19(6) 4_556 . . . ?
C20 C20 C19 C16 -101(6) 4_556 . . . ?
C20 C19 C18 C15 -165(3) . . . . ?
C20 C19 C17 C14 -171(3) . . . . ?
C20 C19 C16 C13 -171(3) . . . . ?
C18 C19 C17 C14 73(3) . . . . ?
C18 C19 C16 C13 -42(4) . . . . ?
C17 C19 C18 C15 -52(3) . . . . ?
C17 C19 C16 C13 68(4) . . . . ?
C16 C19 C18 C15 63(4) . . . . ?
C16 C19 C17 C14 -45(3) . . . . ?
O21S Zn2 O8 C20 59(2) . . . . ?
O21S C21S N21S C24S 26(7) . . . . ?
O21S C21S N21S C22S 164(5) . . . . ?
C21S N21S C22S C23S 126(5) . . . . ?
C24S N21S C22S C23S -95(6) . . . . ?
C12S N11S C11S O11S -171(4) . . . . ?
C12S N11S C14S C15S -86(9) . . . . ?
C14S N11S C11S O11S 13(6) . . . . ?
C14S N11S C12S C13S -71(5) . . . . ?
C25S C24S N21S C21S 13(8) . . . . ?
C25S C24S N21S C22S -127(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tmof
_database_code_depnum_ccdc_archive 'CCDC 1532005'
_audit_update_record             
;
2017-05-07 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_audit_creation_date             2017-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C80 H96 O32 Zn8), 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H62 N2 O18 Zn4'
_chemical_formula_weight         1192.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   6.1341(4)
_cell_length_b                   19.5931(11)
_cell_length_c                   19.6981(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.564(6)
_cell_angle_gamma                90
_cell_volume                     2367.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2735
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.6730
_cell_measurement_theta_min      3.2610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8680
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8840    0.0000   30.0000 118

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340  120.0000   43.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -87.00  -61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340 -178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00  -66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6340 -178.0000   30.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0139703000
_diffrn_orient_matrix_UB_12      0.0016079000
_diffrn_orient_matrix_UB_13      -0.0357774000
_diffrn_orient_matrix_UB_21      -0.0251792000
_diffrn_orient_matrix_UB_22      -0.0353233000
_diffrn_orient_matrix_UB_23      -0.0007286000
_diffrn_orient_matrix_UB_31      -0.1119376000
_diffrn_orient_matrix_UB_32      0.0076975000
_diffrn_orient_matrix_UB_33      0.0042901000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             4127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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         0.898
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.040
_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)+(0.1051P)²+6.7870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2227
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.866(3) 0.134(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2S-C21S_$1 \\sim N2S-C21S
 with sigma of 0.02
 N2S-C23S \\sim N2S-C21S
 with sigma of 0.02
 N1S-C13S \\sim N1S-C12S
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C14(0.5) H14a(0.5) H14b(0.5) C15(0.5) H15a(0.5) H15b(0.5) C26(0.5)
 H26a(0.5) H26b(0.5) C17(0.5) H17a(0.5) H17b(0.5) C21(0.5) H21a(0.5) H21b(0.5)
 C16(0.5) H16a(0.5) H16b(0.5) C23(0.5) H23a(0.5) H23b(0.5) C25(0.5) H25a(0.5)
 H25b(0.5) C24(0.5) H24a(0.5) H24b(0.5) C18(0.5) H18a(0.5) H18b(0.5) C13(0.5)
 H13a(0.5) H13b(0.5) N2S(0.5) C21S(0.5) H21c(0.5) H21d(0.5) H21e(0.5) C22S(0.5)
 H22S(0.5) O2S(0.5) C11S(0.5) H11S(0.5) O1S(0.5) C12S(0.5) H12a(0.5) H12b(0.5)
 H12c(0.5) C22(0.5) H22a(0.5) H22b(0.5) C13S(0.5) H13c(0.5) H13d(0.5) H13e(0.5)
 C23S(0.5) H23c(0.5) H23d(0.5) H23e(0.5) N1S(0.5)
6.a Riding coordinates:
 C4(H4a,H4b), C7(H7a,H7b), C5(H5a,H5b), C8(H8a,H8b), C14(H14a,H14b), C15(H15a,
 H15b), C6(H6a,H6b), C26(H26a,H26b), C17(H17a,H17b), C21(H21a,H21b), C16(H16a,
 H16b), C3(H3a,H3b), C23(H23a,H23b), C25(H25a,H25b), C24(H24a,H24b), C18(H18a,
 H18b), C13(H13a,H13b), C22(H22a,H22b)
6.b Me refined with riding coordinates:
 C21S(H21c,H21d,H21e), C12S(H12a,H12b,H12c), C13S(H13c,H13d,H13e), C23S(H23c,
 H23d,H23e)
6.c Aromatic/amide H refined with riding coordinates:
 C22S(H22S), C11S(H11S)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25015(12) 0.47222(4) 0.52523(3) 0.0116(3) Uani 1 1 d . U . . .
Zn2 Zn 0.24719(15) 1.02541(4) 0.47413(4) 0.0214(3) Uani 1 1 d . U . . .
O6 O 0.7112(7) 0.5358(2) 0.5722(2) 0.0163(10) Uani 1 1 d . U . . .
O1 O 0.2091(7) 0.5691(2) 0.5422(3) 0.0219(11) Uani 1 1 d . U . A 1
O7 O -0.2159(8) 0.9518(3) 0.4303(3) 0.0253(11) Uani 1 1 d . U . . .
O2 O -0.0316(7) 0.5981(3) 0.4610(2) 0.0233(12) Uani 1 1 d . U . . .
O4 O 0.2895(8) 0.9268(3) 0.4717(3) 0.0269(12) Uani 1 1 d . U . . .
O8 O 0.0267(9) 1.0337(3) 0.4029(3) 0.0285(13) Uani 1 1 d . U . . .
O3 O 0.5402(8) 0.9068(3) 0.5525(3) 0.0301(13) Uani 1 1 d . U . . .
C11 C 0.6184(10) 0.4936(4) 0.6118(4) 0.0196(14) Uani 1 1 d . U . . .
C12 C 0.6909(11) 0.4938(4) 0.6865(3) 0.0198(15) Uani 1 1 d . U . . .
C1 C 0.1145(10) 0.6121(4) 0.5041(4) 0.0210(14) Uani 1 1 d . U . A 1
C20 C -0.1916(12) 0.9885(4) 0.3134(4) 0.0234(16) Uani 1 1 d . U . . .
C19 C -0.1216(12) 0.9902(4) 0.3886(4) 0.0258(16) Uani 1 1 d . U . . .
C4 C -0.0027(12) 0.7316(4) 0.5199(5) 0.0359(19) Uani 1 1 d . U . . .
H4A H -0.0703 0.7220 0.5631 0.043 Uiso 1 1 d R . . . .
H4B H -0.1088 0.7225 0.4842 0.043 Uiso 1 1 d R . . . .
C10 C 0.3861(12) 0.8881(4) 0.5141(4) 0.0266(16) Uani 1 1 d . U . . .
C9 C 0.3070(12) 0.8148(4) 0.5167(4) 0.0258(15) Uani 1 1 d . U . . .
C2 C 0.1920(11) 0.6862(4) 0.5101(4) 0.0285(16) Uani 1 1 d . U . . .
C7 C 0.0659(13) 0.8077(4) 0.5171(5) 0.040(2) Uani 1 1 d . U . . .
H7A H 0.0071 0.8286 0.4762 0.048 Uiso 1 1 d R . . . .
H7B H 0.0067 0.8317 0.5559 0.048 Uiso 1 1 d R . . . .
C5 C 0.3534(16) 0.6980(4) 0.5697(5) 0.050(2) Uani 1 1 d . U . . .
H5A H 0.2874 0.6818 0.6112 0.059 Uiso 1 1 d R . . . .
H5B H 0.4870 0.6725 0.5627 0.059 Uiso 1 1 d R . . . .
C8 C 0.4033(15) 0.7751(4) 0.5777(4) 0.042(2) Uani 1 1 d . U . . .
H8A H 0.5602 0.7814 0.5792 0.050 Uiso 1 1 d R . . . .
H8B H 0.3439 0.7925 0.6197 0.050 Uiso 1 1 d R . . . .
C14 C 0.626(3) 0.4252(8) 0.7209(8) 0.027(3) Uani 0.5 1 d . U P B 3
H14A H 0.6864 0.3873 0.6955 0.032 Uiso 0.5 1 d R . P B 3
H14B H 0.4684 0.4206 0.7209 0.032 Uiso 0.5 1 d R . P B 3
C15 C 0.495(2) 0.5103(10) 0.7308(8) 0.028(3) Uani 0.5 1 d . U P B 1
H15A H 0.3757 0.4801 0.7188 0.034 Uiso 0.5 1 d R . P B 1
H15B H 0.4482 0.5570 0.7237 0.034 Uiso 0.5 1 d R . P B 1
C6 C 0.3933(14) 0.7805(4) 0.4515(5) 0.040(2) Uani 1 1 d . U . . .
H6A H 0.5514 0.7805 0.4523 0.048 Uiso 1 1 d R . . . .
H6B H 0.3446 0.8061 0.4120 0.048 Uiso 1 1 d R . . . .
O5 O 0.4693(7) 0.4526(3) 0.5948(2) 0.0212(11) Uani 1 1 d . U . C 1
C26 C -0.075(2) 0.9842(11) 0.1969(8) 0.031(4) Uani 0.5 1 d . U P D 2
H26A H -0.0080 1.0253 0.1794 0.037 Uiso 0.5 1 d R . P D 2
H26B H -0.0196 0.9459 0.1712 0.037 Uiso 0.5 1 d R . P D 2
C17 C 0.627(3) 0.5474(10) 0.8003(7) 0.028(4) Uani 0.5 1 d . U P B 2
H17A H 0.4978 0.5364 0.8261 0.034 Uiso 0.5 1 d R . P B 2
H17B H 0.6800 0.5920 0.8138 0.034 Uiso 0.5 1 d R . P B 2
C21 C -0.072(3) 0.9291(10) 0.2756(8) 0.036(4) Uani 0.5 1 d . U P E 5
H21A H 0.0847 0.9341 0.2814 0.043 Uiso 0.5 1 d R . P E 5
H21B H -0.1143 0.8854 0.2943 0.043 Uiso 0.5 1 d R . P E 5
C16 C 0.580(3) 0.5517(9) 0.7210(8) 0.030(4) Uani 0.5 1 d . U P B 2
H16A H 0.4240 0.5488 0.7127 0.037 Uiso 0.5 1 d R . P B 2
H16B H 0.6314 0.5947 0.7030 0.037 Uiso 0.5 1 d R . P B 2
C3 C 0.3083(14) 0.7062(4) 0.4465(5) 0.040(2) Uani 1 1 d . U . . .
H3A H 0.2088 0.7021 0.4081 0.048 Uiso 1 1 d R . . . .
H3B H 0.4296 0.6754 0.4392 0.048 Uiso 1 1 d R . . . .
C23 C -0.106(3) 1.0544(8) 0.2756(8) 0.035(3) Uani 0.5 1 d . U P E 4
H23A H -0.1681 1.0948 0.2963 0.041 Uiso 0.5 1 d R . P E 4
H23B H 0.0512 1.0571 0.2797 0.041 Uiso 0.5 1 d R . P E 4
C25 C -0.129(3) 0.9288(11) 0.1986(8) 0.036(4) Uani 0.5 1 d . U P E 5
H25A H -0.1866 0.8849 0.1844 0.044 Uiso 0.5 1 d R . P E 5
H25B H 0.0014 0.9379 0.1725 0.044 Uiso 0.5 1 d R . P E 5
C24 C -0.316(3) 1.0548(10) 0.3009(9) 0.041(4) Uani 0.5 1 d . U P E 4
H24A H -0.2290 1.0945 0.3127 0.049 Uiso 0.5 1 d R . P E 4
H24B H -0.4454 1.0550 0.3290 0.049 Uiso 0.5 1 d R . P E 4
C18 C 0.555(2) 0.4990(10) 0.8073(8) 0.026(3) Uani 0.5 1 d . U P B 1
H18A H 0.5035 0.5367 0.8347 0.031 Uiso 0.5 1 d R . P B 1
H18B H 0.4908 0.4572 0.8244 0.031 Uiso 0.5 1 d R . P B 1
C13 C 0.784(2) 0.4246(8) 0.7046(7) 0.024(3) Uani 0.5 1 d . U P B 3
H13A H 0.9000 0.4125 0.6737 0.029 Uiso 0.5 1 d R . P B 3
H13B H 0.6699 0.3905 0.7003 0.029 Uiso 0.5 1 d R . P B 3
N2S N -0.180(2) 0.7341(8) 0.2538(5) 0.044(4) Uani 0.5 1 d D U P F -1
C21S C -0.277(4) 0.7217(14) 0.3195(8) 0.055(6) Uani 0.5 1 d D U P F -1
H21C H -0.4212 0.7038 0.3133 0.083 Uiso 0.5 1 calc R . P F -1
H21D H -0.1894 0.6894 0.3443 0.083 Uiso 0.5 1 calc R . P F -1
H21E H -0.2838 0.7637 0.3444 0.083 Uiso 0.5 1 calc R . P F -1
C22S C 0.026(3) 0.7598(11) 0.2465(11) 0.059(5) Uani 0.5 1 d . U P F -1
H22S H 0.0663 0.7707 0.2024 0.071 Uiso 0.5 1 calc R . P F -1
O2S O 0.155(3) 0.7695(11) 0.2873(8) 0.089(6) Uani 0.5 1 d . U P F -1
C11S C -0.039(5) 0.7151(15) 0.7477(15) 0.091(8) Uani 0.5 1 d . U P G -1
H11S H -0.0772 0.6755 0.7708 0.109 Uiso 0.5 1 calc R . P G -1
O1S O 0.126(4) 0.7154(14) 0.7235(12) 0.130(8) Uani 0.5 1 d . U P G -1
C12S C -0.150(6) 0.8260(15) 0.7084(18) 0.142(17) Uani 0.5 1 d D U P G -1
H12A H -0.2731 0.8556 0.7145 0.214 Uiso 0.5 1 calc R . P G -1
H12B H -0.0201 0.8487 0.7242 0.214 Uiso 0.5 1 calc R . P G -1
H12C H -0.1356 0.8151 0.6612 0.214 Uiso 0.5 1 calc R . P G -1
C22 C -0.008(2) 0.9760(9) 0.2740(8) 0.025(3) Uani 0.5 1 d . U P D 2
H22A H 0.0438 0.9299 0.2822 0.030 Uiso 0.5 1 d R . P D 2
H22B H 0.1077 1.0077 0.2858 0.030 Uiso 0.5 1 d R . P D 2
C13S C -0.381(5) 0.7599(16) 0.7874(17) 0.099(11) Uani 0.5 1 d D U P G -1
H13C H -0.4650 0.8005 0.7801 0.149 Uiso 0.5 1 calc R . P G -1
H13D H -0.4648 0.7208 0.7738 0.149 Uiso 0.5 1 calc R . P G -1
H13E H -0.3431 0.7561 0.8347 0.149 Uiso 0.5 1 calc R . P G -1
C23S C -0.325(4) 0.7176(16) 0.1977(11) 0.073(8) Uani 0.5 1 d D U P F -1
H23C H -0.4597 0.7004 0.2149 0.110 Uiso 0.5 1 calc R . P F -1
H23D H -0.3519 0.7578 0.1712 0.110 Uiso 0.5 1 calc R . P F -1
H23E H -0.2580 0.6834 0.1697 0.110 Uiso 0.5 1 calc R . P F -1
N1S N -0.182(3) 0.7632(8) 0.7473(10) 0.052(4) Uani 0.5 1 d D U P G -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.943(5) 3_666 ?
Zn1 O1 1.944(5) . ?
Zn1 O2 1.943(5) 3_566 ?
Zn1 O5 1.948(5) . ?
Zn2 O7 1.946(5) 3_576 ?
Zn2 O4 1.950(5) . ?
Zn2 O8 1.945(5) . ?
Zn2 O3 1.937(5) 3_676 ?
O6 Zn1 1.943(5) 3_666 ?
O6 C11 1.275(9) . ?
O1 C1 1.264(9) . ?
O7 Zn2 1.946(5) 3_576 ?
O7 C19 1.259(10) . ?
O2 Zn1 1.944(5) 3_566 ?
O2 C1 1.259(8) . ?
O4 C10 1.270(9) . ?
O8 C19 1.277(9) . ?
O3 Zn2 1.938(5) 3_676 ?
O3 C10 1.258(8) . ?
C11 C12 1.533(9) . ?
C11 O5 1.261(9) . ?
C12 C14 1.558(17) . ?
C12 C15 1.524(16) . ?
C12 C17 1.553(17) 2_656 ?
C12 C16 1.491(17) . ?
C12 C18 1.563(16) 2_656 ?
C12 C13 1.512(17) . ?
C1 C2 1.532(10) . ?
C20 C19 1.538(10) . ?
C20 C26 1.445(17) 2_455 ?
C20 C21 1.568(18) . ?
C20 C23 1.582(18) . ?
C20 C25 1.623(17) 2_455 ?
C20 C24 1.527(18) . ?
C20 C22 1.395(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C2 1.503(10) . ?
C4 C7 1.550(11) . ?
C10 C9 1.517(10) . ?
C9 C7 1.485(11) . ?
C9 C8 1.544(10) . ?
C9 C6 1.547(11) . ?
C2 C5 1.545(11) . ?
C2 C3 1.500(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9703 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9699 . ?
C5 C8 1.550(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9701 . ?
C14 H14A 0.9702 . ?
C14 H14B 0.9700 . ?
C14 C13 1.563(18) 2_656 ?
C14 H13B 0.8371 . ?
C15 H15A 0.9701 . ?
C15 H15B 0.9699 . ?
C15 C18 1.57(2) . ?
C6 H6A 0.9698 . ?
C6 H6B 0.9706 . ?
C6 C3 1.549(11) . ?
C26 C20 1.445(17) 2_455 ?
C26 H26A 0.9699 . ?
C26 H26B 0.9700 . ?
C26 C22 1.58(2) . ?
C17 C12 1.553(17) 2_656 ?
C17 H17A 0.9696 . ?
C17 H17B 0.9698 . ?
C17 C16 1.59(2) . ?
C17 C16 1.85(2) 2_656 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9701 . ?
C21 C25 1.55(2) . ?
C16 H16A 0.9699 . ?
C16 H16B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9699 . ?
C23 H23A 0.9702 . ?
C23 H23B 0.9702 . ?
C23 C24 1.58(2) 2_455 ?
C25 C20 1.623(17) 2_455 ?
C25 C21 1.91(3) 2_455 ?
C25 H25A 0.9697 . ?
C25 H25B 0.9703 . ?
C24 C23 1.58(2) 2_455 ?
C24 H23A 1.2047 . ?
C24 H24A 0.9698 . ?
C24 H24B 0.9698 . ?
C18 C12 1.563(16) 2_656 ?
C18 H18A 0.9694 . ?
C18 H18B 0.9700 . ?
C13 C14 1.563(18) 2_656 ?
C13 H14A 0.9595 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9703 . ?
N2S C21S 1.451(17) . ?
N2S C22S 1.37(2) . ?
N2S C23S 1.447(18) . ?
C21S H21C 0.9600 . ?
C21S H21D 0.9600 . ?
C21S H21E 0.9600 . ?
C22S H22S 0.9300 . ?
C22S O2S 1.14(2) . ?
C11S H11S 0.9300 . ?
C11S O1S 1.12(3) . ?
C11S N1S 1.28(3) . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C12S N1S 1.46(2) . ?
C22 H22A 0.9702 . ?
C22 H22B 0.9699 . ?
C13S H13C 0.9600 . ?
C13S H13D 0.9600 . ?
C13S H13E 0.9600 . ?
C13S N1S 1.46(2) . ?
C23S H23C 0.9600 . ?
C23S H23D 0.9600 . ?
C23S H23E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Zn1 O1 105.4(2) 3_666 . ?
O6 Zn1 O2 99.9(2) 3_666 3_566 ?
O6 Zn1 O5 126.1(2) 3_666 . ?
O1 Zn1 O5 99.3(2) . . ?
O2 Zn1 O1 125.3(2) 3_566 . ?
O2 Zn1 O5 103.5(2) 3_566 . ?
O7 Zn2 O4 105.4(2) 3_576 . ?
O8 Zn2 O7 127.1(2) . 3_576 ?
O8 Zn2 O4 99.1(2) . . ?
O3 Zn2 O7 100.2(2) 3_676 3_576 ?
O3 Zn2 O4 125.7(2) 3_676 . ?
O3 Zn2 O8 102.3(2) 3_676 . ?
C11 O6 Zn1 127.7(5) . 3_666 ?
C1 O1 Zn1 127.5(5) . . ?
C19 O7 Zn2 123.0(5) . 3_576 ?
C1 O2 Zn1 123.2(5) . 3_566 ?
C10 O4 Zn2 129.5(5) . . ?
C19 O8 Zn2 126.3(5) . . ?
C10 O3 Zn2 122.7(5) . 3_676 ?
O6 C11 C12 117.3(6) . . ?
O5 C11 O6 125.3(7) . . ?
O5 C11 C12 117.4(6) . . ?
C11 C12 C14 110.0(8) . . ?
C11 C12 C17 111.3(8) . 2_656 ?
C11 C12 C18 110.7(8) . 2_656 ?
C15 C12 C11 109.1(7) . . ?
C15 C12 C18 136.9(10) . 2_656 ?
C16 C12 C11 108.1(8) . . ?
C16 C12 C17 75.0(10) . 2_656 ?
C13 C12 C11 109.2(8) . . ?
O1 C1 C2 116.5(6) . . ?
O2 C1 O1 125.1(7) . . ?
O2 C1 C2 118.4(6) . . ?
C19 C20 C21 110.2(8) . . ?
C19 C20 C23 110.2(8) . . ?
C19 C20 C25 109.8(8) . 2_455 ?
C26 C20 C19 113.7(9) 2_455 . ?
C21 C20 C25 73.6(11) . 2_455 ?
C24 C20 C19 105.7(8) . . ?
C24 C20 C23 52.9(10) . . ?
C22 C20 C19 108.7(8) . . ?
C22 C20 C26 135.6(11) . 2_455 ?
O7 C19 O8 125.8(7) . . ?
O7 C19 C20 119.4(6) . . ?
O8 C19 C20 114.8(7) . . ?
H4A C4 H4B 108.1 . . ?
C2 C4 H4A 110.2 . . ?
C2 C4 H4B 109.0 . . ?
C2 C4 C7 110.4(6) . . ?
C7 C4 H4A 109.6 . . ?
C7 C4 H4B 109.5 . . ?
O4 C10 C9 116.1(6) . . ?
O3 C10 O4 124.3(7) . . ?
O3 C10 C9 119.6(7) . . ?
C10 C9 C8 112.5(6) . . ?
C10 C9 C6 105.8(6) . . ?
C7 C9 C10 114.1(7) . . ?
C7 C9 C8 108.8(7) . . ?
C7 C9 C6 108.2(6) . . ?
C8 C9 C6 107.2(7) . . ?
C1 C2 C5 113.3(6) . . ?
C4 C2 C1 109.0(6) . . ?
C4 C2 C5 108.6(7) . . ?
C3 C2 C1 109.5(7) . . ?
C3 C2 C4 109.7(7) . . ?
C3 C2 C5 106.8(7) . . ?
C4 C7 H7A 109.7 . . ?
C4 C7 H7B 109.5 . . ?
C9 C7 C4 111.2(7) . . ?
C9 C7 H7A 108.5 . . ?
C9 C7 H7B 109.8 . . ?
H7A C7 H7B 108.1 . . ?
C2 C5 H5A 108.8 . . ?
C2 C5 H5B 110.6 . . ?
C2 C5 C8 110.3(7) . . ?
H5A C5 H5B 108.1 . . ?
C8 C5 H5A 108.4 . . ?
C8 C5 H5B 110.5 . . ?
C9 C8 C5 109.8(7) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 110.1 . . ?
C5 C8 H8A 108.8 . . ?
C5 C8 H8B 110.7 . . ?
H8A C8 H8B 108.1 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.9 . . ?
C12 C14 C13 109.0(11) . 2_656 ?
C12 C14 H13B 113.9 . . ?
H14A C14 H14B 108.4 . . ?
H14B C14 H13B 104.5 . . ?
C13 C14 H14A 110.1 2_656 . ?
C13 C14 H14B 110.0 2_656 . ?
C13 C14 H13B 109.6 2_656 . ?
C12 C15 H15A 109.3 . . ?
C12 C15 H15B 110.7 . . ?
C12 C15 C18 110.0(11) . . ?
H15A C15 H15B 108.4 . . ?
C18 C15 H15A 108.5 . . ?
C18 C15 H15B 109.8 . . ?
C9 C6 H6A 109.7 . . ?
C9 C6 H6B 109.6 . . ?
C9 C6 C3 110.1(7) . . ?
H6A C6 H6B 108.3 . . ?
C3 C6 H6A 109.7 . . ?
C3 C6 H6B 109.5 . . ?
C11 O5 Zn1 123.7(5) . . ?
C20 C26 H26A 109.0 2_455 . ?
C20 C26 H26B 108.9 2_455 . ?
C20 C26 C22 112.9(12) 2_455 . ?
H26A C26 H26B 107.7 . . ?
C22 C26 H26A 108.6 . . ?
C22 C26 H26B 109.4 . . ?
C12 C17 H17A 110.6 2_656 . ?
C12 C17 H17B 109.0 2_656 . ?
C12 C17 C16 108.9(11) 2_656 . ?
C12 C17 C16 51.0(8) 2_656 2_656 ?
H17A C17 H17B 109.3 . . ?
C16 C17 H17A 112.7 . . ?
C16 C17 H17A 158.2 2_656 . ?
C16 C17 H17B 72.4 2_656 . ?
C16 C17 H17B 106.2 . . ?
C16 C17 C16 86.7(11) . 2_656 ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 110.2 . . ?
H21A C21 H21B 108.2 . . ?
C25 C21 C20 111.4(12) . . ?
C25 C21 H21A 109.2 . . ?
C25 C21 H21B 108.0 . . ?
C12 C16 C17 109.2(12) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 110.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.2 . . ?
C2 C3 C6 110.8(7) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.4 . . ?
C6 C3 H3A 109.7 . . ?
C6 C3 H3B 109.7 . . ?
H3A C3 H3B 108.1 . . ?
C20 C23 H23A 109.7 . . ?
C20 C23 H23B 109.8 . . ?
C20 C23 H24A 91.9 . . ?
H23A C23 H23B 108.2 . . ?
H23B C23 H24A 119.7 . . ?
C24 C23 C20 110.9(12) 2_455 . ?
C24 C23 H23A 106.4 2_455 . ?
C24 C23 H23B 111.7 2_455 . ?
C24 C23 H24A 111.1 2_455 . ?
C20 C25 C21 51.9(8) 2_455 2_455 ?
C20 C25 H25A 110.5 2_455 . ?
C20 C25 H25B 110.5 2_455 . ?
C21 C25 C20 106.6(12) . 2_455 ?
C21 C25 C21 87.0(12) . 2_455 ?
C21 C25 H25A 74.3 2_455 . ?
C21 C25 H25A 111.4 . . ?
C21 C25 H25B 159.7 2_455 . ?
C21 C25 H25B 109.8 . . ?
H25A C25 H25B 108.1 . . ?
C20 C24 C23 107.1(13) . 2_455 ?
C20 C24 H23A 100.9 . . ?
C20 C24 H24A 111.6 . . ?
C20 C24 H24B 108.7 . . ?
C23 C24 H23A 98.7 2_455 . ?
C23 C24 H24A 113.1 2_455 . ?
C23 C24 H24B 107.8 2_455 . ?
H23A C24 H24A 23.3 . . ?
H23A C24 H24B 131.5 . . ?
H24A C24 H24B 108.3 . . ?
C12 C18 C15 107.9(11) 2_656 . ?
C12 C18 H18A 109.7 2_656 . ?
C12 C18 H18B 109.1 2_656 . ?
C15 C18 H18A 110.6 . . ?
C15 C18 H18B 111.1 . . ?
H18A C18 H18B 108.3 . . ?
C12 C13 C14 110.1(11) . 2_656 ?
C12 C13 H14A 113.8 . . ?
C12 C13 H13A 110.3 . . ?
C12 C13 H13B 109.0 . . ?
C14 C13 H14A 113.3 2_656 . ?
C14 C13 H13A 109.7 2_656 . ?
C14 C13 H13B 109.6 2_656 . ?
H14A C13 H13A 99.1 . . ?
H13A C13 H13B 108.1 . . ?
C22S N2S C21S 122.8(16) . . ?
C22S N2S C23S 124.2(17) . . ?
C23S N2S C21S 113.0(14) . . ?
N2S C21S H21C 109.5 . . ?
N2S C21S H21D 109.5 . . ?
N2S C21S H21E 109.5 . . ?
H21C C21S H21D 109.5 . . ?
H21C C21S H21E 109.5 . . ?
H21D C21S H21E 109.5 . . ?
N2S C22S H22S 115.8 . . ?
O2S C22S N2S 128(2) . . ?
O2S C22S H22S 115.8 . . ?
O1S C11S H11S 116.3 . . ?
O1S C11S N1S 127(3) . . ?
N1S C11S H11S 116.3 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N1S C12S H12A 109.5 . . ?
N1S C12S H12B 109.5 . . ?
N1S C12S H12C 109.5 . . ?
C20 C22 C26 108.2(11) . . ?
C20 C22 H22A 109.7 . . ?
C20 C22 H22B 110.4 . . ?
C26 C22 H22A 109.7 . . ?
C26 C22 H22B 110.4 . . ?
H22A C22 H22B 108.5 . . ?
H13C C13S H13D 109.5 . . ?
H13C C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
N1S C13S H13C 109.5 . . ?
N1S C13S H13D 109.5 . . ?
N1S C13S H13E 109.5 . . ?
N2S C23S H23C 109.5 . . ?
N2S C23S H23D 109.5 . . ?
N2S C23S H23E 109.5 . . ?
H23C C23S H23D 109.5 . . ?
H23C C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
C11S N1S C12S 122(2) . . ?
C11S N1S C13S 122(2) . . ?
C13S N1S C12S 116(2) . . ?

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
Zn1 O6 C11 C12 153.8(5) 3_666 . . . ?
Zn1 O6 C11 O5 -27.6(10) 3_666 . . . ?
Zn1 O1 C1 O2 25.8(10) . . . . ?
Zn1 O1 C1 C2 -151.9(5) . . . . ?
Zn1 O2 C1 O1 35.7(10) 3_566 . . . ?
Zn1 O2 C1 C2 -146.7(5) 3_566 . . . ?
Zn2 O7 C19 O8 26.3(11) 3_576 . . . ?
Zn2 O7 C19 C20 -151.1(5) 3_576 . . . ?
Zn2 O4 C10 O3 -28.1(12) . . . . ?
Zn2 O4 C10 C9 152.6(5) . . . . ?
Zn2 O8 C19 O7 33.2(11) . . . . ?
Zn2 O8 C19 C20 -149.3(5) . . . . ?
Zn2 O3 C10 O4 -33.2(11) 3_676 . . . ?
Zn2 O3 C10 C9 146.2(6) 3_676 . . . ?
O6 C11 C12 C14 -160.3(9) . . . . ?
O6 C11 C12 C15 120.0(10) . . . . ?
O6 C11 C12 C17 -0.6(11) . . . 2_656 ?
O6 C11 C12 C16 79.9(10) . . . . ?
O6 C11 C12 C18 -43.1(12) . . . 2_656 ?
O6 C11 C12 C13 -118.9(9) . . . . ?
O6 C11 O5 Zn1 -32.8(10) . . . . ?
O1 C1 C2 C4 -129.1(7) . . . . ?
O1 C1 C2 C5 -8.2(10) . . . . ?
O1 C1 C2 C3 110.9(8) . . . . ?
O2 C1 C2 C4 53.0(9) . . . . ?
O2 C1 C2 C5 173.9(7) . . . . ?
O2 C1 C2 C3 -67.0(8) . . . . ?
O4 C10 C9 C7 -45.3(10) . . . . ?
O4 C10 C9 C8 -169.8(7) . . . . ?
O4 C10 C9 C6 73.5(9) . . . . ?
O3 C10 C9 C7 135.3(8) . . . . ?
O3 C10 C9 C8 10.9(11) . . . . ?
O3 C10 C9 C6 -105.8(8) . . . . ?
C11 C12 C14 C13 176.0(10) . . . 2_656 ?
C11 C12 C15 C18 170.6(12) . . . . ?
C11 C12 C16 C17 172.6(12) . . . . ?
C11 C12 C13 C14 176.0(10) . . . 2_656 ?
C12 C11 O5 Zn1 145.8(5) . . . . ?
C12 C15 C18 C12 15.0(18) . . . 2_656 ?
C12 C17 C16 C12 11.4(19) 2_656 . . . ?
C1 C2 C5 C8 -173.4(7) . . . . ?
C1 C2 C3 C6 -178.8(7) . . . . ?
C20 C26 C22 C20 -11.6(19) 2_455 . . . ?
C20 C21 C25 C20 -4(2) . . . 2_455 ?
C20 C21 C25 C21 -52.4(19) . . . 2_455 ?
C19 C20 C21 C25 -176.7(13) . . . . ?
C19 C20 C23 C24 -178.0(12) . . . 2_455 ?
C19 C20 C24 C23 -179.2(12) . . . 2_455 ?
C19 C20 C22 C26 -172.5(11) . . . . ?
C4 C2 C5 C8 -52.2(10) . . . . ?
C4 C2 C3 C6 61.7(9) . . . . ?
C10 C9 C7 C4 -179.9(7) . . . . ?
C10 C9 C8 C5 -169.0(8) . . . . ?
C10 C9 C6 C3 -176.2(7) . . . . ?
C9 C6 C3 C2 -7.3(10) . . . . ?
C2 C4 C7 C9 -9.0(11) . . . . ?
C2 C5 C8 C9 -9.3(11) . . . . ?
C7 C4 C2 C1 -172.9(7) . . . . ?
C7 C4 C2 C5 63.2(9) . . . . ?
C7 C4 C2 C3 -53.1(9) . . . . ?
C7 C9 C8 C5 63.7(10) . . . . ?
C7 C9 C6 C3 -53.6(9) . . . . ?
C5 C2 C3 C6 -55.7(9) . . . . ?
C8 C9 C7 C4 -53.4(10) . . . . ?
C8 C9 C6 C3 63.6(9) . . . . ?
C14 C12 C13 C14 -85.7(15) . . . 2_656 ?
C6 C9 C7 C4 62.7(9) . . . . ?
C6 C9 C8 C5 -53.2(9) . . . . ?
O5 C11 C12 C15 -58.7(11) . . . . ?
O5 C11 C12 C18 138.1(10) . . . 2_656 ?
C26 C20 C19 O7 41.2(13) 2_455 . . . ?
C26 C20 C19 O8 -136.5(11) 2_455 . . . ?
C26 C20 C22 C26 25.1(18) 2_455 . . . ?
C17 C12 C16 C17 -79.4(13) 2_656 . . . ?
C21 C20 C19 O7 -84.3(11) . . . . ?
C21 C20 C19 O8 98.1(11) . . . . ?
C16 C17 C16 C12 58.0(18) 2_656 . . . ?
C3 C2 C5 C8 66.0(10) . . . . ?
C23 C20 C19 O7 162.9(10) . . . . ?
C23 C20 C19 O8 -14.8(11) . . . . ?
C23 C20 C24 C23 77.1(15) . . . 2_455 ?
C25 C20 C19 O7 -5.1(12) 2_455 . . . ?
C25 C20 C19 O8 177.3(10) 2_455 . . . ?
C25 C20 C21 C25 77.8(14) 2_455 . . . ?
C24 C20 C19 O7 107.2(11) . . . . ?
C24 C20 C19 O8 -70.5(11) . . . . ?
C24 C20 C23 C24 -83.2(15) . . . 2_455 ?
C18 C12 C15 C18 -32.8(19) 2_656 . . . ?
C13 C12 C14 C13 79.9(15) . . . 2_656 ?
C21S N2S C22S O2S 7(4) . . . . ?
O1S C11S N1S C12S 5(5) . . . . ?
O1S C11S N1S C13S -173(4) . . . . ?
C22 C20 C19 O7 -125.5(10) . . . . ?
C22 C20 C19 O8 56.8(11) . . . . ?
C23S N2S C22S O2S -174(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.866(3)
2 0.134(3)

