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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1868491'
_audit_update_record             
;
2018-09-18 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2017-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C48 H52 N4 O20 Zn4)'
_chemical_formula_sum            'C24 H26 N2 O10 Zn2'
_chemical_formula_weight         633.21
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1598(5)
_cell_length_b                   24.1618(15)
_cell_length_c                   10.4735(7)
_cell_angle_alpha                90
_cell_angle_beta                 134.2590(10)
_cell_angle_gamma                90
_cell_volume                     1297.63(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0818 before and 0.0290 after correction.
The Ratio of minimum to maximum transmission is 0.7026.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8827
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.661
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3654
_reflns_number_total             3982
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.2150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          
;
 ?
;
_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 O(H,H) groups
2. Restrained distances
 O5-H5A
 0.87 with sigma of 0.02
3.a Rotating group:
 O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12)
3.e X=CH2 refined with riding coordinates:
 C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31414(3) 0.77815(2) 0.44482(2) 0.01019(5) Uani 1 1 d . . . . .
O1 O 0.2738(2) 0.73913(4) 0.60230(14) 0.01359(19) Uani 1 1 d . . . . .
O2 O 0.4045(2) 0.68085(4) 0.81639(14) 0.0144(2) Uani 1 1 d . . . . .
O3 O 0.6676(2) 0.73513(4) 0.59724(14) 0.01337(19) Uani 1 1 d . . . . .
O4 O 0.9708(2) 0.67705(4) 0.81581(14) 0.0147(2) Uani 1 1 d . . . . .
O5 O 0.1176(2) 0.71384(4) 0.25166(14) 0.0137(2) Uani 1 1 d D . . . .
H5A H 0.1402 0.7174 0.1807 0.021 Uiso 1 1 d DGR . . . .
H5B H -0.0345 0.7261 0.1839 0.021 Uiso 1 1 d GR . . . .
N1 N 0.5205(2) 0.84453(5) 0.63589(16) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.3916(3) 0.69588(6) 0.69613(18) 0.0114(2) Uani 1 1 d . . . . .
C2 C 0.5242(3) 0.65883(6) 0.6587(2) 0.0127(2) Uani 1 1 d . . . . .
H2 H 0.3898 0.6494 0.5289 0.015 Uiso 1 1 calc R . . . .
C3 C 0.7384(3) 0.69275(6) 0.69386(18) 0.0111(2) Uani 1 1 d . . . . .
C4 C 0.6213(3) 0.60434(6) 0.7621(2) 0.0183(3) Uani 1 1 d . . . . .
H4A H 0.7852 0.6115 0.8874 0.022 Uiso 1 1 calc R . . . .
H4B H 0.4907 0.5909 0.7622 0.022 Uiso 1 1 calc R . . . .
C5 C 0.6703(4) 0.55949(7) 0.6887(3) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.5479 0.5556 0.5628 0.034 Uiso 1 1 calc R . . . .
C6 C 0.8677(5) 0.52553(9) 0.7846(3) 0.0386(5) Uani 1 1 d . . . . .
H6A H 0.9943 0.5281 0.9110 0.046 Uiso 1 1 calc R . . . .
H6B H 0.8850 0.4982 0.7282 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6846(3) 0.83562(6) 0.81128(19) 0.0153(3) Uani 1 1 d . . . . .
H7 H 0.6997 0.7991 0.8515 0.018 Uiso 1 1 calc R . . . .
C8 C 0.8339(3) 0.87733(6) 0.93730(19) 0.0151(3) Uani 1 1 d . . . . .
H8 H 0.9454 0.8693 1.0605 0.018 Uiso 1 1 calc R . . . .
C9 C 0.8194(3) 0.93110(6) 0.88199(19) 0.0151(3) Uani 1 1 d . . . . .
C10 C 0.6417(4) 0.94040(7) 0.6978(2) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.6192 0.9765 0.6531 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4991(3) 0.89646(6) 0.5816(2) 0.0213(3) Uani 1 1 d . . . . .
H11 H 0.3802 0.9034 0.4572 0.026 Uiso 1 1 calc R . . . .
C12 C 0.9879(3) 0.97412(6) 1.0166(2) 0.0166(3) Uani 1 1 d . . . . .
H12 H 1.0885 0.9645 1.1375 0.020 Uiso 1 1 calc R . . . .


_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 2.0873(10) . ?
Zn1 O2 2.1032(11) 4_575 ?
Zn1 O3 2.0964(10) . ?
Zn1 O4 2.0988(11) 4_475 ?
Zn1 O5 2.1245(10) . ?
Zn1 N1 2.1525(12) . ?
O1 C1 1.2697(17) . ?
O2 Zn1 2.1031(11) 4_576 ?
O2 C1 1.2508(17) . ?
O3 C3 1.2702(17) . ?
O4 Zn1 2.0987(11) 4_676 ?
O4 C3 1.2558(17) . ?
O5 H5A 0.8680 . ?
O5 H5B 0.8364 . ?
N1 C7 1.3374(19) . ?
N1 C11 1.3414(19) . ?
C1 C2 1.541(2) . ?
C2 H2 1.0000 . ?
C2 C3 1.540(2) . ?
C2 C4 1.529(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.303(3) . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(2) . ?
C9 C10 1.401(2) . ?
C9 C12 1.466(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C12 1.341(3) 3_777 ?
C12 H12 0.9500 . ?

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 O2 172.72(4) . 4_575 ?
O1 Zn1 O3 86.19(4) . . ?
O1 Zn1 O4 89.76(4) . 4_475 ?
O1 Zn1 O5 93.28(4) . . ?
O1 Zn1 N1 89.18(5) . . ?
O2 Zn1 O5 91.74(4) 4_575 . ?
O2 Zn1 N1 85.74(5) 4_575 . ?
O3 Zn1 O2 88.51(4) . 4_575 ?
O3 Zn1 O4 174.37(4) . 4_475 ?
O3 Zn1 O5 90.45(4) . . ?
O3 Zn1 N1 88.91(5) . . ?
O4 Zn1 O2 95.17(4) 4_475 4_575 ?
O4 Zn1 O5 93.70(4) 4_475 . ?
O4 Zn1 N1 87.12(4) 4_475 . ?
O5 Zn1 N1 177.41(5) . . ?
C1 O1 Zn1 126.87(9) . . ?
C1 O2 Zn1 131.89(10) . 4_576 ?
C3 O3 Zn1 127.21(9) . . ?
C3 O4 Zn1 128.61(9) . 4_676 ?
Zn1 O5 H5A 110.4 . . ?
Zn1 O5 H5B 98.8 . . ?
H5A O5 H5B 98.5 . . ?
C7 N1 Zn1 122.14(10) . . ?
C7 N1 C11 117.62(13) . . ?
C11 N1 Zn1 120.12(10) . . ?
O1 C1 C2 118.38(12) . . ?
O2 C1 O1 124.12(13) . . ?
O2 C1 C2 117.50(12) . . ?
C1 C2 H2 107.4 . . ?
C3 C2 C1 108.52(11) . . ?
C3 C2 H2 107.4 . . ?
C4 C2 C1 112.10(12) . . ?
C4 C2 H2 107.4 . . ?
C4 C2 C3 113.85(12) . . ?
O3 C3 C2 117.48(12) . . ?
O4 C3 O3 124.24(13) . . ?
O4 C3 C2 118.28(12) . . ?
C2 C4 H4A 108.7 . . ?
C2 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C2 114.28(14) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5 117.5 . . ?
C6 C5 C4 125.0(2) . . ?
C6 C5 H5 117.5 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 122.94(14) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.71(13) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 116.95(13) . . ?
C8 C9 C12 119.18(13) . . ?
C10 C9 C12 123.88(14) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.43(14) . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 123.28(14) . . ?
N1 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C9 C12 H12 117.3 . . ?
C12 C12 C9 125.45(18) 3_777 . ?
C12 C12 H12 117.3 3_777 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_fin375
_database_code_depnum_ccdc_archive 'CCDC 1876402'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C48 H52 N4 O20 Zn4)'
_chemical_formula_sum            'C24 H26 N2 O10 Zn2'
_chemical_formula_weight         633.21
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.227(13)
_cell_length_b                   25.30(4)
_cell_length_c                   10.480(18)
_cell_angle_alpha                90
_cell_angle_beta                 134.60(4)
_cell_angle_gamma                90
_cell_volume                     1364(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1814
_cell_measurement_temperature    375
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1069 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7785.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12500
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_temperature      375
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2365
_reflns_number_total             4101
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H4AA(0.5) H4AB(0.5) H4BC(0.5) H4BD(0.5) C5(0.5) H5(0.5) C5A(0.5)
 H5AA(0.5) C6(0.5) H6A(0.5) H6B(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4AA,H4AB), C4(H4BC,H4BD)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C5A(H5AA)
3.e X=CH2 refined with riding coordinates:
 C6(H6A,H6B), C6A(H6AA,H6AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.37121(7) 0.27784(2) 0.46707(4) 0.03276(14) Uani 1 1 d . . . . .
O1 O 0.7231(5) 0.23634(10) 0.6212(3) 0.0408(6) Uani 1 1 d . . . . .
O2 O 1.0267(5) 0.17990(10) 0.8365(3) 0.0445(6) Uani 1 1 d . . . . .
O3 O 0.3363(5) 0.23996(10) 0.6271(3) 0.0408(6) Uani 1 1 d . . . . .
O4 O 0.4574(5) 0.18299(9) 0.8364(3) 0.0438(6) Uani 1 1 d . . . . .
O5 O 0.1737(5) 0.21519(9) 0.2724(3) 0.0431(6) Uani 1 1 d . . . . .
H5A H 0.1996 0.2164 0.2001 0.065 Uiso 1 1 d GR . . . .
H5B H 0.0002 0.2186 0.1935 0.065 Uiso 1 1 d GR . . . .
N1 N 0.5701(6) 0.34394(12) 0.6535(3) 0.0401(7) Uani 1 1 d . . . . .
C1 C 0.7949(6) 0.19530(13) 0.7175(4) 0.0318(7) Uani 1 1 d . . . . .
C2 C 0.5878(7) 0.16253(13) 0.6859(4) 0.0363(8) Uani 1 1 d . . . . .
H2 H 0.4561 0.1535 0.5582 0.044 Uiso 1 1 calc R . . . .
C3 C 0.4524(6) 0.19820(14) 0.7201(4) 0.0341(7) Uani 1 1 d . . . . .
C4 C 0.6860(9) 0.10983(16) 0.7899(6) 0.0557(11) Uani 1 1 d . . . . .
H4AA H 0.8229 0.1179 0.9168 0.067 Uiso 0.5 1 calc R . P A 1
H4AB H 0.5443 0.0941 0.7691 0.067 Uiso 0.5 1 calc R . P A 1
H4BC H 0.5781 0.1003 0.8100 0.067 Uiso 0.5 1 calc R . P B 2
H4BD H 0.8623 0.1145 0.9060 0.067 Uiso 0.5 1 calc R . P B 2
C5 C 0.785(2) 0.0702(4) 0.7496(14) 0.055(2) Uiso 0.5 1 d . . P C 1
H5 H 0.7533 0.0799 0.6502 0.066 Uiso 0.5 1 calc R . P C 1
C7 C 0.7461(8) 0.33796(15) 0.8311(4) 0.0479(10) Uani 1 1 d . . . . .
H7 H 0.7754 0.3041 0.8766 0.057 Uiso 1 1 calc R . . . .
C8 C 0.8869(8) 0.37890(16) 0.9511(4) 0.0509(10) Uani 1 1 d . . . . .
H8 H 1.0067 0.3721 1.0735 0.061 Uiso 1 1 calc R . . . .
C9 C 0.8512(8) 0.43055(16) 0.8906(5) 0.0496(10) Uani 1 1 d . . . . .
C10 C 0.6638(10) 0.43752(17) 0.7046(5) 0.0722(16) Uani 1 1 d . . . . .
H10 H 0.6289 0.4710 0.6555 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5309(10) 0.39381(17) 0.5945(5) 0.0638(13) Uani 1 1 d . . . . .
H11 H 0.4061 0.3993 0.4712 0.077 Uiso 1 1 calc R . . . .
C12 C 1.0054(9) 0.47474(15) 1.0186(5) 0.0565(12) Uani 1 1 d . . . . .
H12 H 1.1239 0.4659 1.1395 0.068 Uiso 1 1 calc R . . . .
C5A C 0.681(3) 0.0643(5) 0.6890(17) 0.080(4) Uiso 0.5 1 d . . P C 2
H5AA H 0.6314 0.0758 0.5842 0.096 Uiso 0.5 1 calc R . P C 2
C6 C 0.894(3) 0.0291(6) 0.8082(19) 0.120(5) Uiso 0.5 1 d . . P C 1
H6A H 0.9367 0.0148 0.9080 0.144 Uiso 0.5 1 calc R . P C 1
H6B H 0.9361 0.0111 0.7543 0.144 Uiso 0.5 1 calc R . P C 1
C6A C 0.725(3) 0.0192(6) 0.7123(18) 0.107(4) Uiso 0.5 1 d . . P C 2
H6AA H 0.7765 0.0031 0.8130 0.128 Uiso 0.5 1 calc R . P C 2
H6AB H 0.7079 -0.0009 0.6301 0.128 Uiso 0.5 1 calc R . P C 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 2.100(4) . ?
Zn1 O2 2.105(4) 4_465 ?
Zn1 O3 2.095(3) . ?
Zn1 O4 2.108(3) 4_565 ?
Zn1 O5 2.150(4) . ?
Zn1 N1 2.176(4) . ?
O1 C1 1.277(4) . ?
O2 Zn1 2.105(4) 4_666 ?
O2 C1 1.257(4) . ?
O3 C3 1.274(4) . ?
O4 Zn1 2.108(3) 4_566 ?
O4 C3 1.254(4) . ?
O5 H5A 0.8999 . ?
O5 H5B 0.8982 . ?
N1 C7 1.334(5) . ?
N1 C11 1.345(5) . ?
C1 C2 1.530(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.547(5) . ?
C2 C4 1.544(5) . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 C5 1.454(11) . ?
C4 C5A 1.548(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.183(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.395(6) . ?
C9 C10 1.399(6) . ?
C9 C12 1.481(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9300 . ?
C12 C12 1.322(8) 3_767 ?
C12 H12 0.9300 . ?
C5A H5AA 0.9300 . ?
C5A C6A 1.164(16) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C6A H6AA 0.9300 . ?
C6A H6AB 0.9300 . ?

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 O2 174.20(10) . 4_465 ?
O1 Zn1 O4 89.06(17) . 4_565 ?
O1 Zn1 O5 90.00(14) . . ?
O1 Zn1 N1 90.79(15) . . ?
O2 Zn1 O4 95.34(16) 4_465 4_565 ?
O2 Zn1 O5 93.63(14) 4_465 . ?
O2 Zn1 N1 85.84(15) 4_465 . ?
O3 Zn1 O1 85.27(16) . . ?
O3 Zn1 O2 90.03(15) . 4_465 ?
O3 Zn1 O4 172.63(10) . 4_565 ?
O3 Zn1 O5 92.84(17) . . ?
O3 Zn1 N1 90.43(18) . . ?
O4 Zn1 O5 91.85(17) 4_565 . ?
O4 Zn1 N1 84.95(17) 4_565 . ?
O5 Zn1 N1 176.69(10) . . ?
C1 O1 Zn1 127.9(2) . . ?
C1 O2 Zn1 129.2(3) . 4_666 ?
C3 O3 Zn1 127.4(2) . . ?
C3 O4 Zn1 131.8(2) . 4_566 ?
Zn1 O5 H5A 112.5 . . ?
Zn1 O5 H5B 111.8 . . ?
H5A O5 H5B 101.7 . . ?
C7 N1 Zn1 123.2(3) . . ?
C7 N1 C11 115.8(3) . . ?
C11 N1 Zn1 121.0(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 O1 123.7(3) . . ?
O2 C1 C2 117.8(3) . . ?
C1 C2 H2 106.7 . . ?
C1 C2 C3 108.4(3) . . ?
C1 C2 C4 114.9(3) . . ?
C3 C2 H2 106.7 . . ?
C4 C2 H2 106.7 . . ?
C4 C2 C3 113.1(3) . . ?
O3 C3 C2 119.4(3) . . ?
O4 C3 O3 123.5(3) . . ?
O4 C3 C2 117.1(3) . . ?
C2 C4 H4AA 107.9 . . ?
C2 C4 H4AB 107.9 . . ?
C2 C4 H4BC 109.1 . . ?
C2 C4 H4BD 109.1 . . ?
C2 C4 C5A 112.4(6) . . ?
H4AA C4 H4AB 107.2 . . ?
H4BC C4 H4BD 107.9 . . ?
C5 C4 C2 117.8(5) . . ?
C5 C4 H4AA 107.9 . . ?
C5 C4 H4AB 107.9 . . ?
C5A C4 H4BC 109.1 . . ?
C5A C4 H4BD 109.1 . . ?
C4 C5 H5 111.2 . . ?
C6 C5 C4 137.6(12) . . ?
C6 C5 H5 111.2 . . ?
N1 C7 H7 118.0 . . ?
N1 C7 C8 124.0(4) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 116.1(3) . . ?
C8 C9 C12 120.9(3) . . ?
C10 C9 C12 122.9(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 124.5(4) . . ?
N1 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
C9 C12 H12 116.2 . . ?
C12 C12 C9 127.7(5) 3_767 . ?
C12 C12 H12 116.2 3_767 . ?
C4 C5A H5AA 112.2 . . ?
C6A C5A C4 135.5(14) . . ?
C6A C5A H5AA 112.2 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C5A C6A H6AB 120.0 . . ?
H6AA C6A H6AB 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_fin300
_database_code_depnum_ccdc_archive 'CCDC 1876403'
_audit_update_record             
;
2018-10-31 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C48 H52 N4 O20 Zn4)'
_chemical_formula_sum            'C24 H26 N2 O10 Zn2'
_chemical_formula_weight         633.21
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1977(4)
_cell_length_b                   24.7844(12)
_cell_length_c                   10.4717(6)
_cell_angle_alpha                90
_cell_angle_beta                 134.4830(10)
_cell_angle_gamma                90
_cell_volume                     1332.78(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1814
_cell_measurement_temperature    300.0(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.439
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0509 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.8660.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.574
_diffrn_reflns_theta_min         1.643
_diffrn_ambient_temperature      300.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3627
_reflns_number_total             4915
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.2444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0879
_refine_special_details          
;
 ?
;
_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 O(H,H) groups
2. Others
 Fixed Sof: H5AA(0.5) H5AB(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5)
3.a Rotating group:
 O5(H5A,H5B)
3.b Ternary CH refined with riding coordinates:
 C2(H2)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
3.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C10(H10), C11(H11), C12(H12), C5A(H5AA), C5A(H5AB)
3.e X=CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C6B(H6BA,H6BB)
;
_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 0.36132(4) 0.22228(2) 0.46379(2) 0.02212(7) Uani 1 1 d . . . . .
O1 O 0.7144(2) 0.26411(6) 0.61739(18) 0.0291(3) Uani 1 1 d . . . . .
O2 O 1.0162(2) 0.32055(6) 0.83364(18) 0.0316(3) Uani 1 1 d . . . . .
O3 O 0.3259(3) 0.26025(6) 0.62362(18) 0.0290(3) Uani 1 1 d . . . . .
O4 O 0.4489(3) 0.31742(6) 0.83401(18) 0.0313(3) Uani 1 1 d . . . . .
O5 O 0.1641(3) 0.28502(5) 0.27009(17) 0.0299(3) Uani 1 1 d . . . . .
H5A H -0.0106 0.2816 0.1886 0.045 Uiso 1 1 d GR . . . .
H5B H 0.1940 0.2837 0.1999 0.045 Uiso 1 1 d GR . . . .
N1 N 0.5623(3) 0.15631(7) 0.6514(2) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.7857(3) 0.30526(8) 0.7138(2) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.5748(4) 0.33837(8) 0.6807(2) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.4432 0.3478 0.5533 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4406(3) 0.30259(7) 0.7162(2) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.6742(5) 0.39118(9) 0.7859(3) 0.0384(5) Uani 1 1 d . . . . .
H4A H 0.5439 0.4049 0.7818 0.046 Uiso 1 1 calc R . . . .
H4B H 0.8302 0.3837 0.9101 0.046 Uiso 1 1 calc R . . . .
C7 C 0.7374(4) 0.16344(9) 0.8287(2) 0.0339(4) Uani 1 1 d . . . . .
H7 H 0.7646 0.1982 0.8724 0.041 Uiso 1 1 calc R . . . .
C8 C 0.8799(4) 0.12181(9) 0.9500(2) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.9987 0.1289 1.0722 0.043 Uiso 1 1 calc R . . . .
C9 C 0.8460(4) 0.06956(9) 0.8899(3) 0.0341(4) Uani 1 1 d . . . . .
C10 C 0.6609(5) 0.06208(10) 0.7048(3) 0.0525(7) Uani 1 1 d . . . . .
H10 H 0.6291 0.0278 0.6570 0.063 Uiso 1 1 calc R . . . .
C11 C 0.5259(5) 0.10590(9) 0.5937(3) 0.0462(6) Uani 1 1 d . . . . .
H11 H 0.4016 0.0999 0.4708 0.055 Uiso 1 1 calc R . . . .
C12 C 1.0027(4) 0.02561(9) 1.0187(3) 0.0387(5) Uani 1 1 d . . . . .
H12 H 1.1176 0.0347 1.1393 0.046 Uiso 1 1 calc R . . . .
C5A C 0.7349(8) 0.43394(12) 0.7194(5) 0.0762(10) Uani 1 1 d . . . . .
H5AA H 0.7829 0.4200 0.6635 0.091 Uiso 0.5 1 calc R . P A 1
H5AB H 0.6431 0.4311 0.5990 0.091 Uiso 0.5 1 calc R . P B 2
C6A C 0.735(2) 0.4809(5) 0.7223(18) 0.098(4) Uani 0.5 1 d . . P C 1
H6AA H 0.6902 0.4989 0.7752 0.118 Uiso 0.5 1 calc R . P C 1
H6AB H 0.7807 0.5003 0.6716 0.118 Uiso 0.5 1 calc R . P C 1
C6B C 0.883(2) 0.4715(4) 0.7961(18) 0.092(4) Uani 0.5 1 d . . P C 2
H6BA H 0.9823 0.4772 0.9170 0.111 Uiso 0.5 1 calc R . P C 2
H6BB H 0.8986 0.4949 0.7345 0.111 Uiso 0.5 1 calc R . P C 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 2.0957(13) . ?
Zn1 O2 2.1001(13) 4_465 ?
Zn1 O3 2.0855(13) . ?
Zn1 O4 2.1008(13) 4_565 ?
Zn1 O5 2.1243(13) . ?
Zn1 N1 2.1544(15) . ?
O1 C1 1.263(2) . ?
O2 Zn1 2.1002(13) 4_666 ?
O2 C1 1.246(2) . ?
O3 C3 1.265(2) . ?
O4 Zn1 2.1008(13) 4_566 ?
O4 C3 1.248(2) . ?
O5 H5A 0.9016 . ?
O5 H5B 0.8991 . ?
N1 C7 1.337(2) . ?
N1 C11 1.331(3) . ?
C1 C2 1.536(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.537(2) . ?
C2 C4 1.528(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5A 1.491(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(3) . ?
C9 C10 1.395(3) . ?
C9 C12 1.465(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C12 1.321(4) 3_757 ?
C12 H12 0.9300 . ?
C5A H5AA 0.9300 . ?
C5A H5AB 0.9300 . ?
C5A C6A 1.163(12) . ?
C5A C6B 1.205(11) . ?
C6A H6AA 0.9300 . ?
C6A H6AB 0.9300 . ?
C6B H6BA 0.9300 . ?
C6B H6BB 0.9300 . ?

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 O2 174.24(5) . 4_465 ?
O1 Zn1 O4 88.62(5) . 4_565 ?
O1 Zn1 O5 90.59(5) . . ?
O1 Zn1 N1 89.84(6) . . ?
O2 Zn1 O4 95.63(6) 4_465 4_565 ?
O2 Zn1 O5 93.17(5) 4_465 . ?
O2 Zn1 N1 86.65(6) 4_465 . ?
O3 Zn1 O1 85.71(5) . . ?
O3 Zn1 O2 89.70(5) . 4_465 ?
O3 Zn1 O4 172.45(5) . 4_565 ?
O3 Zn1 O5 93.46(5) . . ?
O3 Zn1 N1 89.57(6) . . ?
O4 Zn1 O5 91.59(5) 4_565 . ?
O4 Zn1 N1 85.42(6) 4_565 . ?
O5 Zn1 N1 176.96(6) . . ?
C1 O1 Zn1 127.43(11) . . ?
C1 O2 Zn1 129.38(13) . 4_666 ?
C3 O3 Zn1 127.43(11) . . ?
C3 O4 Zn1 132.34(13) . 4_566 ?
Zn1 O5 H5A 113.0 . . ?
Zn1 O5 H5B 111.9 . . ?
H5A O5 H5B 101.4 . . ?
C7 N1 Zn1 122.90(14) . . ?
C11 N1 Zn1 120.37(13) . . ?
C11 N1 C7 116.64(17) . . ?
O1 C1 C2 117.82(15) . . ?
O2 C1 O1 123.99(16) . . ?
O2 C1 C2 118.19(16) . . ?
C1 C2 H2 107.1 . . ?
C1 C2 C3 109.03(14) . . ?
C3 C2 H2 107.1 . . ?
C4 C2 C1 113.93(16) . . ?
C4 C2 H2 107.1 . . ?
C4 C2 C3 112.07(15) . . ?
O3 C3 C2 118.48(15) . . ?
O4 C3 O3 123.70(16) . . ?
O4 C3 C2 117.82(16) . . ?
C2 C4 H4A 108.6 . . ?
C2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C5A C4 C2 114.5(2) . . ?
C5A C4 H4A 108.6 . . ?
C5A C4 H4B 108.6 . . ?
N1 C7 H7 118.3 . . ?
N1 C7 C8 123.30(19) . . ?
C8 C7 H7 118.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.00(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 116.63(19) . . ?
C8 C9 C12 119.99(18) . . ?
C10 C9 C12 123.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C10 123.99(19) . . ?
N1 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C9 C12 H12 116.7 . . ?
C12 C12 C9 126.7(2) 3_757 . ?
C12 C12 H12 116.7 3_757 . ?
C4 C5A H5AA 113.0 . . ?
C4 C5A H5AB 114.7 . . ?
C6A C5A C4 134.0(7) . . ?
C6A C5A H5AA 113.0 . . ?
C6B C5A C4 130.6(7) . . ?
C6B C5A H5AB 114.7 . . ?
C5A C6A H6AA 120.0 . . ?
C5A C6A H6AB 120.0 . . ?
H6AA C6A H6AB 120.0 . . ?
C5A C6B H6BA 120.0 . . ?
C5A C6B H6BB 120.0 . . ?
H6BA C6B H6BB 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1868492'
_audit_update_record             
;
2018-10-22 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H26 N2 O10 Zn2'
_chemical_formula_sum            'C24 H26 N2 O10 Zn2'
_chemical_formula_weight         633.21
_chemical_absolute_configuration ad
_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   7.1981(9)
_cell_length_b                   24.070(3)
_cell_length_c                   7.4585(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.750(2)
_cell_angle_gamma                90
_cell_volume                     1292.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.607
_shelx_estimated_absorpt_T_min   0.479
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21602
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_min         0.846
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6543
_reflns_number_total             7852
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.484
_refine_diff_density_min         -2.918
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      0.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+17.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.1980
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H4BC(0.25) H4BD(0.25) H4AA(0.75) H4AB(0.75) Zn2A(0.75) O6A(0.75)
 O7A(0.75) O8A(0.75) O9A(0.75) O10A(0.75) H10A(0.75) H10B(0.75) C7A(0.75)
 H7A(0.75) C8A(0.75) H8A(0.75) C9A(0.75) C19A(0.75) C20A(0.75) H20A(0.75)
 C21A(0.75) C22A(0.75) H22A(0.75) H22B(0.75) C23A(0.75) H23A(0.75) C24A(0.75)
 H24A(0.75) H24B(0.75) Zn2B(0.25) O6B(0.25) O7B(0.25) O8B(0.25) O9B(0.25)
 O10B(0.25) H10C(0.25) H10D(0.25) C5B(0.25) H5BA(0.25) C6B(0.25) H6BA(0.25)
 H6BB(0.25) C9B(0.25) C8B(0.25) H8B(0.25) C7B(0.25) H7B(0.25) H10(0.75)
 H10E(0.25) C19B(0.25) C20B(0.25) H20B(0.25) C21B(0.25) C22B(0.25) H22C(0.25)
 H22D(0.25) C23B(0.25) H23B(0.25) C24B(0.25) H24C(0.25) H24D(0.25) C3AA(0.25)
 H3AA(0.25) C2AA(0.75) H2AA(0.75) C1AA(0.75) H1AA(0.75) C0AA(0.75) H0AA(0.75)
 C6(0.25) H6(0.25) C7(0.75) H7C(0.75) H7D(0.75) C17A(0.75) H17A(0.75)
 C18A(0.75) H18A(0.75) N2A(0.75) C14A(0.75) H14A(0.75) C15A(0.75) H15A(0.75)
 N2B(0.25) C14B(0.25) H14B(0.25) C15B(0.25) H15B(0.25) C17B(0.25) H17B(0.25)
 C18B(0.25) H18B(0.25)
 Fixed Uiso: H5A(0.022) H5B(0.022) H2(0.023) H4BC(0.048) H4BD(0.048)
 H4AA(0.048) H4AB(0.048) H10A(0.103) H10B(0.103) H7A(0.066) H8A(0.08)
 H20A(0.073) H22A(0.113) H22B(0.113) H23A(0.113) H24A(0.113) H24B(0.113)
 H10C(0.094) H10D(0.094) H5BA(0.037) H6BA(0.068) H6BB(0.068) H8B(0.08)
 H7B(0.066) H11(0.04) H10(0.051) H10E(0.051) H20B(0.066) H22C(0.113)
 H22D(0.113) H23B(0.113) H24C(0.113) H24D(0.113) H3AA(0.136) H2AA(0.136)
 H1AA(0.136) H0AA(0.136) H6(0.136) H7C(0.136) H7D(0.136) H17A(0.083)
 H18A(0.069) H14A(0.085) H15A(0.086) H14B(0.058) H15B(0.086) H17B(0.059)
 H18B(0.087)
 Fixed X: H5A(-0.6988) H5B(-0.89) H2(-0.2945) H4BC(-0.427) H4BD(-0.2632) H4AA(-
 0.2976) H4AB(-0.1812) H10A(-0.8828) H10B(-0.7265) H7A(-0.7178) H8A(-0.5671)
 H20A(-0.7849) H22A(-0.9299) H22B(-0.7214) H23A(-0.6819) H24A(-0.8193) H24B(-
 0.7274) H10C(-0.6193) H10D(-0.5001) H5BA(-0.1505) H6BA(-0.1294) H6BB(-0.0285)
 H8B(-0.7335) H7B(-0.76) H11(-0.811) H10(-0.8472) H10E(-0.7845) H20B(-0.6007)
 H22C(-0.4737) H22D(-0.6807) H23B(-0.3871) H24C(-0.6362) H24D(-0.4559) H3AA(-
 0.8021) H2AA(-0.6846) H1AA(-0.5486) H0AA(-0.4437) H6(-0.6638) H7C(-0.2892)
 H7D(-0.4794) H17A(-0.6578) H18A(-0.7747) H14A(-0.7952) H15A(-0.6782) H14B(-
 0.6574) H15B(-0.694) H17B(-0.5943) H18B(-0.5577)
 Fixed Y: H5A(-0.5208) H5B(-0.5203) H2(-0.4006) H4BC(-0.3399) H4BD(-0.3611)
 H4AA(-0.3622) H4AB(-0.3338) H10A(0.0217) H10B(0.0266) H7A(-0.3437) H8A(-
 0.2829) H20A(0.0987) H22A(0.1562) H22B(0.1497) H23A(0.1851) H24A(0.2573)
 H24B(0.2802) H10C(0.0654) H10D(0.0339) H5BA(-0.3108) H6BA(-0.2715) H6BB(-
 0.2461) H8B(-0.2685) H7B(-0.3395) H11(-0.4528) H10(-0.3754) H10E(-0.3818)
 H20B(0.0885) H22C(0.1489) H22D(0.1653) H23B(0.1929) H24C(0.2753) H24D(0.2794)
 H3AA(-0.2844) H2AA(-0.2906) H1AA(-0.3248) H0AA(-0.2213) H6(-0.2184) H7C(-
 0.2448) H7D(-0.2385) H17A(-0.1333) H18A(-0.0584) H14A(-0.1554) H15A(-0.2302)
 H14B(-0.1487) H15B(-0.2233) H17B(-0.1205) H18B(-0.046)
 Fixed Z: H5A(-2.3793) H5B(-2.3793) H2(-1.5577) H4BC(-1.3274) H4BD(-1.1983)
 H4AA(-1.1951) H4AB(-1.3509) H10A(-0.8209) H10B(-0.7778) H7A(-2.1102) H8A(-
 1.8842) H20A(-1.1452) H22A(-1.4025) H22B(-1.4721) H23A(-1.1215) H24A(-1.4083)
 H24B(-1.2192) H10C(-0.8683) H10D(-0.7743) H5BA(-1.5179) H6BA(-1.1759) H6BB(-
 1.3549) H8B(-1.9188) H7B(-2.1321) H11(-1.7338) H10(-1.5364) H10E(-1.5205)
 H20B(-1.0983) H22C(-1.3989) H22D(-1.3565) H23B(-1.128) H24C(-1.2247) H24D(-
 1.0874) H3AA(-1.4497) H2AA(-1.4536) H1AA(-1.2708) H0AA(-1.6236) H6(-1.7237)
 H7C(-1.3527) H7D(-1.2418) H17A(-1.6523) H18A(-1.4885) H14A(-1.0449) H15A(-
 1.2087) H14B(-1.0346) H15B(-1.2333) H17B(-1.6516) H18B(-1.4529)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.79345(17) -0.47055(4) -2.13908(15) 0.01328(19) Uani 1 1 d . . . . .
O1 O -0.4905(9) -0.4890(4) -1.4826(9) 0.0161(13) Uani 1 1 d . . . . .
O2 O -0.5766(10) -0.4295(3) -1.2714(10) 0.0169(14) Uani 1 1 d . . . . .
O3 O -0.0967(9) -0.4879(4) -1.4815(9) 0.0174(14) Uani 1 1 d . . . . .
O4 O -0.0094(9) -0.4279(3) -1.2705(9) 0.0163(14) Uani 1 1 d . . . . .
O5 O -0.7942(9) -0.5353(3) -2.3322(9) 0.0148(13) Uani 1 1 d . . . . .
H5A H -0.6988 -0.5208 -2.3793 0.022 Uiso 1 1 d R . . . .
H5B H -0.8900 -0.5203 -2.3793 0.022 Uiso 1 1 d R . . . .
C1 C -0.4684(12) -0.4458(4) -1.3925(12) 0.0147(17) Uani 1 1 d . . . . .
C2 C -0.2936(14) -0.4097(5) -1.4269(14) 0.0193(18) Uani 1 1 d . . . . .
H2 H -0.2945 -0.4006 -1.5577 0.023 Uiso 1 1 calc R . . . .
C3 C -0.1213(12) -0.4451(4) -1.3909(12) 0.0135(16) Uani 1 1 d . . . . .
C4 C -0.2978(18) -0.3540(5) -1.325(2) 0.040(3) Uani 1 1 d . . . . .
H4BC H -0.4270 -0.3399 -1.3274 0.048 Uiso 0.25 1 calc R . P A 2
H4BD H -0.2632 -0.3611 -1.1983 0.048 Uiso 0.25 1 calc R . P A 2
H4AA H -0.2976 -0.3622 -1.1951 0.048 Uiso 0.75 1 calc R . P B 1
H4AB H -0.1812 -0.3338 -1.3509 0.048 Uiso 0.75 1 calc R . P B 1
Zn2A Zn -0.7920(4) -0.03068(12) -1.0625(3) 0.0502(6) Uani 0.75 1 d . . P C 1
O6A O -0.987(3) 0.0103(8) -1.222(2) 0.061(4) Uani 0.75 1 d . . P C 1
O7A O -1.070(3) 0.0731(8) -1.432(2) 0.062(5) Uani 0.75 1 d . . P C 1
O8A O -0.586(3) 0.0117(8) -1.213(2) 0.058(4) Uani 0.75 1 d . . P C 1
O9A O -0.506(3) 0.0732(8) -1.423(3) 0.067(5) Uani 0.75 1 d . . P C 1
O10A O -0.789(3) 0.0366(7) -0.870(3) 0.069(5) Uani 0.75 1 d . . P C 1
H10A H -0.8828 0.0217 -0.8209 0.103 Uiso 0.75 1 d R . P C 1
H10B H -0.7265 0.0266 -0.7778 0.103 Uiso 0.75 1 d R . P C 1
C7A C -0.718(3) -0.3550(10) -1.988(3) 0.055(5) Uiso 0.75 1 d . . P C 1
H7A H -0.7178 -0.3437 -2.1102 0.066 Uiso 0.75 1 calc R . P C 1
C8A C -0.636(4) -0.3150(12) -1.852(3) 0.066(6) Uiso 0.75 1 d . . P C 1
H8A H -0.5671 -0.2829 -1.8842 0.080 Uiso 0.75 1 calc R . P C 1
C9A C -0.669(4) -0.3293(11) -1.675(3) 0.061(6) Uiso 0.75 1 d . . P C 1
C19A C -0.963(3) 0.0558(10) -1.316(4) 0.050(5) Uani 0.75 1 d . . P C 1
C20A C -0.788(4) 0.0920(9) -1.278(4) 0.061(6) Uani 0.75 1 d D . P C 1
H20A H -0.7849 0.0987 -1.1452 0.073 Uiso 0.75 1 calc R . P C 1
C21A C -0.619(3) 0.0557(10) -1.317(3) 0.046(5) Uani 0.75 1 d . . P C 1
C22A C -0.800(6) 0.1489(11) -1.364(5) 0.094(6) Uani 0.75 1 d D . P C 1
H22A H -0.9299 0.1562 -1.4025 0.113 Uiso 0.75 1 calc R . P C 1
H22B H -0.7214 0.1497 -1.4721 0.113 Uiso 0.75 1 calc R . P C 1
C23A C -0.737(5) 0.1937(10) -1.235(5) 0.094(6) Uani 0.75 1 d D . P C 1
H23A H -0.6819 0.1851 -1.1215 0.113 Uiso 0.75 1 calc R . P C 1
C24A C -0.764(5) 0.2502(13) -1.294(5) 0.094(6) Uani 0.75 1 d . . P C 1
H24A H -0.8193 0.2573 -1.4083 0.113 Uiso 0.75 1 calc R . P C 1
H24B H -0.7274 0.2802 -1.2192 0.113 Uiso 0.75 1 calc R . P C 1
Zn2B Zn -0.6055(14) -0.0274(3) -1.0334(8) 0.056(2) Uani 0.25 1 d . . P C 2
O6B O -0.805(6) 0.0172(17) -1.188(5) 0.045(8) Uani 0.25 1 d . U P C 2
O7B O -0.865(8) 0.078(2) -1.408(7) 0.062(10) Uani 0.25 1 d . U P C 2
O8B O -0.431(8) 0.010(2) -1.187(6) 0.063(11) Uani 0.25 1 d D U P C 2
O9B O -0.324(6) 0.0669(18) -1.413(5) 0.053(9) Uani 0.25 1 d D U P C 2
O10B O -0.606(8) 0.033(2) -0.826(6) 0.063(14) Uani 0.25 1 d . . P C 2
H10C H -0.6193 0.0654 -0.8683 0.094 Uiso 0.25 1 d R . P C 2
H10D H -0.5001 0.0339 -0.7743 0.094 Uiso 0.25 1 d R . P C 2
C5B C -0.177(6) -0.311(2) -1.393(7) 0.031(9) Uani 0.25 1 d . U P D 2
H5BA H -0.1505 -0.3108 -1.5179 0.037 Uiso 0.25 1 calc R . P D 2
C6B C -0.106(9) -0.273(3) -1.301(9) 0.057(19) Uani 0.25 1 d . . P D 2
H6BA H -0.1294 -0.2715 -1.1759 0.068 Uiso 0.25 1 calc R . P D 2
H6BB H -0.0285 -0.2461 -1.3549 0.068 Uiso 0.25 1 calc R . P D 2
C9B C -0.757(5) -0.3185(4) -1.6996(19) 0.061(6) Uiso 0.25 1 d . . P C 2
C8B C -0.749(5) -0.3059(3) -1.881(2) 0.066(6) Uiso 0.25 1 d G . P C 2
H8B H -0.7335 -0.2685 -1.9188 0.080 Uiso 0.25 1 calc R . P C 2
C7B C -0.765(4) -0.3481(5) -2.0080(14) 0.055(5) Uiso 0.25 1 d G . P C 2
H7B H -0.7600 -0.3395 -2.1321 0.066 Uiso 0.25 1 calc R . P C 2
N1 N -0.7880(12) -0.4028(4) -1.9530(9) 0.0204(18) Uani 1 1 d G . . . .
C11 C -0.7952(16) -0.4154(3) -1.7714(9) 0.034(3) Uani 1 1 d G . . . .
H11 H -0.8110 -0.4528 -1.7338 0.040 Uiso 1 1 calc R . . . .
C10 C -0.780(2) -0.3732(5) -1.6447(10) 0.042(3) Uani 1 1 d G . . . .
H10 H -0.8472 -0.3754 -1.5364 0.051 Uiso 0.75 1 calc R . P C 1
H10E H -0.7845 -0.3818 -1.5205 0.051 Uiso 0.25 1 calc R . P C 2
C19B C -0.787(7) 0.054(3) -1.287(9) 0.052(9) Uani 0.25 1 d D U P C 2
C20B C -0.605(11) 0.088(3) -1.232(9) 0.055(10) Uani 0.25 1 d . U P C 2
H20B H -0.6007 0.0885 -1.0983 0.066 Uiso 0.25 1 calc R . P C 2
C21B C -0.442(7) 0.053(2) -1.289(7) 0.058(12) Uani 0.25 1 d D U P C 2
C22B C -0.563(15) 0.153(3) -1.300(13) 0.094(6) Uani 0.25 1 d D . P C 2
H22C H -0.4737 0.1489 -1.3989 0.113 Uiso 0.25 1 calc R . P C 2
H22D H -0.6807 0.1653 -1.3565 0.113 Uiso 0.25 1 calc R . P C 2
C23B C -0.494(16) 0.203(3) -1.196(15) 0.094(6) Uani 0.25 1 d D . P C 2
H23B H -0.3871 0.1929 -1.1280 0.113 Uiso 0.25 1 calc R . P C 2
C24B C -0.533(15) 0.258(3) -1.166(15) 0.094(6) Uani 0.25 1 d D . P C 2
H24C H -0.6362 0.2753 -1.2247 0.113 Uiso 0.25 1 calc R . P C 2
H24D H -0.4559 0.2794 -1.0874 0.113 Uiso 0.25 1 calc R . P C 2
C3AA C -0.755(18) -0.277(5) -1.565(18) 0.114(6) Uani 0.25 1 d . U P C 2
H3AA H -0.8021 -0.2844 -1.4497 0.136 Uiso 0.25 1 calc R . P C 2
C2AA C -0.569(7) -0.2952(14) -1.525(6) 0.114(6) Uani 0.75 1 d D . P C 1
H2AA H -0.6846 -0.2906 -1.4536 0.136 Uiso 0.75 1 calc R . P C 1
C1AA C -0.455(6) -0.3163(15) -1.365(6) 0.114(6) Uani 0.75 1 d D . P C 1
H1AA H -0.5486 -0.3248 -1.2708 0.136 Uiso 0.75 1 calc R . P C 1
C0AA C -0.526(5) -0.2342(13) -1.525(6) 0.114(6) Uani 0.75 1 d D . P C 1
H0AA H -0.4437 -0.2213 -1.6236 0.136 Uiso 0.75 1 calc R . P C 1
C6 C -0.689(17) -0.226(5) -1.602(12) 0.114(6) Uani 0.25 1 d D U P C 2
H6 H -0.6638 -0.2184 -1.7237 0.136 Uiso 0.25 1 calc R . P C 2
C7 C -0.423(6) -0.2542(14) -1.351(5) 0.114(6) Uani 0.75 1 d D . P C 1
H7C H -0.2892 -0.2448 -1.3527 0.136 Uiso 0.75 1 calc R . P C 1
H7D H -0.4794 -0.2385 -1.2418 0.136 Uiso 0.75 1 calc R . P C 1
C16 C -0.657(3) -0.1888(7) -1.446(2) 0.032(17) Uiso 0.35(14) 1 d D . P C 1
C17A C -0.686(3) -0.1378(8) -1.5290(17) 0.069(7) Uiso 0.75 1 d G . P C 1
H17A H -0.6578 -0.1333 -1.6523 0.083 Uiso 0.75 1 calc R . P C 1
C18A C -0.755(3) -0.0933(6) -1.432(2) 0.057(6) Uiso 0.75 1 d G . P C 1
H18A H -0.7747 -0.0584 -1.4885 0.069 Uiso 0.75 1 calc R . P C 1
N2A N -0.796(3) -0.0999(6) -1.251(2) 0.061(5) Uani 0.75 1 d G . P C 1
C14A C -0.767(3) -0.1509(7) -1.1682(18) 0.071(7) Uiso 0.75 1 d G . P C 1
H14A H -0.7952 -0.1554 -1.0449 0.085 Uiso 0.75 1 calc R . P C 1
C15A C -0.698(3) -0.1954(6) -1.266(2) 0.072(6) Uiso 0.75 1 d G . P C 1
H15A H -0.6782 -0.2302 -1.2087 0.086 Uiso 0.75 1 calc R . P C 1
N2B N -0.604(6) -0.0903(13) -1.225(4) 0.042(10) Uani 0.25 1 d . U P C 2
C14B C -0.645(6) -0.1430(15) -1.160(4) 0.048(13) Uiso 0.25 1 d G . P C 2
H14B H -0.6574 -0.1487 -1.0346 0.058 Uiso 0.25 1 calc R . P C 2
C15B C -0.666(6) -0.1873(12) -1.278(6) 0.072(6) Uiso 0.25 1 d DG . P C 2
H15B H -0.6940 -0.2233 -1.2333 0.086 Uiso 0.25 1 calc R . P C 2
C16A C -0.648(5) -0.1789(18) -1.461(6) 0.102(16) Uiso 0.65(14) 1 d DG . P C 2
C17B C -0.607(6) -0.126(2) -1.526(4) 0.049(14) Uiso 0.25 1 d G . P C 2
H17B H -0.5943 -0.1205 -1.6516 0.059 Uiso 0.25 1 calc R . P C 2
C18B C -0.585(7) -0.0819(16) -1.408(5) 0.07(2) Uiso 0.25 1 d G . P C 2
H18B H -0.5577 -0.0460 -1.4529 0.087 Uiso 0.25 1 calc R . P C 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 2.089(7) 2_444 ?
Zn1 O2 2.104(7) 1_554 ?
Zn1 O3 2.084(7) 2_444 ?
Zn1 O4 2.096(7) 1_454 ?
Zn1 O5 2.122(7) . ?
Zn1 N1 2.141(7) . ?
O1 Zn1 2.089(7) 2_545 ?
O1 C1 1.247(13) . ?
O2 Zn1 2.104(7) 1_556 ?
O2 C1 1.262(11) . ?
O3 Zn1 2.084(7) 2_545 ?
O3 C3 1.247(13) . ?
O4 Zn1 2.096(7) 1_656 ?
O4 C3 1.268(11) . ?
O5 H5B 0.8500 . ?
C1 C2 1.554(14) . ?
C2 C3 1.525(14) . ?
C2 C4 1.541(17) . ?
C4 C5B 1.46(5) . ?
C4 C1AA 1.48(4) . ?
Zn2A O6A 2.08(2) . ?
Zn2A O7A 2.124(19) 2 ?
Zn2A O8A 2.135(18) . ?
Zn2A O9A 2.13(2) 2_455 ?
Zn2A O10A 2.16(2) . ?
Zn2A N2A 2.180(14) . ?
O6A C19A 1.31(3) . ?
O7A Zn2A 2.124(19) 2_454 ?
O7A C19A 1.22(3) . ?
O8A C21A 1.33(3) . ?
O9A Zn2A 2.13(2) 2_554 ?
O9A C21A 1.22(3) . ?
C7A C8A 1.52(3) . ?
C7A N1 1.28(3) . ?
C8A C9A 1.38(3) . ?
C9A C10 1.34(3) . ?
C9A C2AA 1.56(5) . ?
C19A C20A 1.56(3) . ?
C20A C21A 1.53(4) . ?
C20A C22A 1.52(2) . ?
C22A C23A 1.51(3) . ?
C23A C24A 1.44(4) . ?
Zn2B O6B 2.12(4) . ?
Zn2B O7B 2.30(6) 2 ?
Zn2B O8B 1.93(5) . ?
Zn2B O9B 2.06(4) 2_455 ?
Zn2B O10B 2.12(5) . ?
Zn2B N2B 2.08(3) . ?
O6B C19B 1.17(8) . ?
O7B Zn2B 2.30(6) 2_454 ?
O7B C19B 1.19(8) . ?
O8B C21B 1.29(3) . ?
O9B Zn2B 2.06(4) 2_554 ?
O9B C21B 1.30(3) . ?
C5B C6B 1.24(7) . ?
C9B C8B 1.3900 . ?
C9B C10 1.3900 . ?
C9B C3AA 1.42(12) . ?
C8B C7B 1.3900 . ?
C7B N1 1.3900 . ?
N1 C11 1.3900 . ?
C11 C10 1.3900 . ?
C19B C20B 1.59(10) . ?
C20B C21B 1.50(9) . ?
C20B C22B 1.68(11) . ?
C22B C23B 1.51(3) . ?
C23B C24B 1.38(3) . ?
C3AA C6 1.33(15) . ?
C2AA C1AA 1.53(6) . ?
C2AA C0AA 1.501(4) . ?
C1AA C7 1.52(4) . ?
C0AA C7 1.56(4) . ?
C0AA C16 1.56(2) . ?
C6 C16A 1.58(4) . ?
C16 C17A 1.3900 . ?
C16 C15A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A N2A 1.3900 . ?
N2A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
N2B C14B 1.3900 . ?
N2B C18B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B C16A 1.3900 . ?
C16A C17B 1.3900 . ?
C17B C18B 1.3900 . ?

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 O2 173.8(3) 2_444 1_554 ?
O1 Zn1 O4 89.1(3) 2_444 1_454 ?
O1 Zn1 O5 92.4(3) 2_444 . ?
O1 Zn1 N1 90.0(3) 2_444 . ?
O2 Zn1 O5 91.2(3) 1_554 . ?
O2 Zn1 N1 86.5(3) 1_554 . ?
O3 Zn1 O1 85.6(3) 2_444 2_444 ?
O3 Zn1 O2 89.2(3) 2_444 1_554 ?
O3 Zn1 O4 173.3(3) 2_444 1_454 ?
O3 Zn1 O5 91.5(3) 2_444 . ?
O3 Zn1 N1 89.6(3) 2_444 . ?
O4 Zn1 O2 95.8(3) 1_454 1_554 ?
O4 Zn1 O5 92.7(3) 1_454 . ?
O4 Zn1 N1 86.4(3) 1_454 . ?
O5 Zn1 N1 177.5(3) . . ?
C1 O1 Zn1 127.4(6) . 2_545 ?
C1 O2 Zn1 131.2(7) . 1_556 ?
C3 O3 Zn1 127.0(6) . 2_545 ?
C3 O4 Zn1 129.2(7) . 1_656 ?
H5B O5 Zn1 88.0 . . ?
O1 C1 O2 124.7(9) . . ?
O1 C1 C2 118.4(8) . . ?
O2 C1 C2 116.9(9) . . ?
C3 C2 C1 108.5(8) . . ?
C3 C2 C4 114.8(8) . . ?
C4 C2 C1 112.6(9) . . ?
O3 C3 O4 124.1(9) . . ?
O3 C3 C2 119.2(8) . . ?
O4 C3 C2 116.7(9) . . ?
C5B C4 C2 116(2) . . ?
C1AA C4 C2 117.1(18) . . ?
O6A Zn2A O7A 172.1(7) . 2 ?
O6A Zn2A O8A 86.7(7) . . ?
O6A Zn2A O9A 91.1(8) . 2_455 ?
O6A Zn2A O10A 91.4(8) . . ?
O6A Zn2A N2A 89.4(7) . . ?
O7A Zn2A O8A 86.9(7) 2 . ?
O7A Zn2A O9A 95.2(8) 2 2_455 ?
O7A Zn2A O10A 93.1(8) 2 . ?
O7A Zn2A N2A 86.1(7) 2 . ?
O8A Zn2A O10A 89.5(7) . . ?
O8A Zn2A N2A 91.6(7) . . ?
O9A Zn2A O8A 177.3(8) 2_455 . ?
O9A Zn2A O10A 92.1(7) 2_455 . ?
O9A Zn2A N2A 86.8(7) 2_455 . ?
O10A Zn2A N2A 178.6(7) . . ?
C19A O6A Zn2A 127.7(17) . . ?
C19A O7A Zn2A 128.5(18) . 2_454 ?
C21A O8A Zn2A 124.3(14) . . ?
C21A O9A Zn2A 130.1(17) . 2_554 ?
N1 C7A C8A 126(2) . . ?
C9A C8A C7A 114(2) . . ?
C8A C9A C2AA 118(3) . . ?
C10 C9A C8A 118(2) . . ?
C10 C9A C2AA 124(2) . . ?
O6A C19A C20A 119(2) . . ?
O7A C19A O6A 125(2) . . ?
O7A C19A C20A 116(2) . . ?
C21A C20A C19A 106.9(18) . . ?
C22A C20A C19A 113(2) . . ?
C22A C20A C21A 119(3) . . ?
O8A C21A C20A 119.0(19) . . ?
O9A C21A O8A 122(2) . . ?
O9A C21A C20A 118(2) . . ?
C20A C22A C23A 111(2) . . ?
C24A C23A C22A 116(3) . . ?
O6B Zn2B O7B 170.9(18) . 2 ?
O8B Zn2B O6B 83(2) . . ?
O8B Zn2B O7B 90(2) . 2 ?
O8B Zn2B O9B 169(2) . 2_455 ?
O8B Zn2B O10B 97(2) . . ?
O8B Zn2B N2B 85.6(19) . . ?
O9B Zn2B O6B 87.5(17) 2_455 . ?
O9B Zn2B O7B 98.9(18) 2_455 2 ?
O9B Zn2B O10B 89.2(19) 2_455 . ?
O9B Zn2B N2B 88.6(15) 2_455 . ?
O10B Zn2B O6B 92.5(16) . . ?
O10B Zn2B O7B 94.1(18) . 2 ?
N2B Zn2B O6B 90.2(15) . . ?
N2B Zn2B O7B 83.5(18) . 2 ?
N2B Zn2B O10B 176.5(17) . . ?
C19B O6B Zn2B 131(4) . . ?
C19B O7B Zn2B 114(5) . 2_454 ?
C21B O8B Zn2B 134(4) . . ?
C21B O9B Zn2B 135(4) . 2_554 ?
C6B C5B C4 125(5) . . ?
C8B C9B C10 120.0 . . ?
C8B C9B C3AA 122(6) . . ?
C10 C9B C3AA 118(6) . . ?
C9B C8B C7B 120.0 . . ?
N1 C7B C8B 120.0 . . ?
C7A N1 Zn1 123.7(12) . . ?
C7A N1 C11 114.4(12) . . ?
C7B N1 Zn1 122.1(5) . . ?
C7B N1 C11 120.0 . . ?
C11 N1 Zn1 117.7(5) . . ?
N1 C11 C10 120.0 . . ?
C9A C10 C11 120.1(13) . . ?
C11 C10 C9B 120.0 . . ?
O6B C19B O7B 142(7) . . ?
O6B C19B C20B 109(6) . . ?
O7B C19B C20B 110(6) . . ?
C19B C20B C22B 123(6) . . ?
C21B C20B C19B 107(5) . . ?
C21B C20B C22B 107(6) . . ?
O8B C21B O9B 126(5) . . ?
O8B C21B C20B 109(5) . . ?
O9B C21B C20B 125(5) . . ?
C23B C22B C20B 131(8) . . ?
C24B C23B C22B 142(10) . . ?
C6 C3AA C9B 120(10) . . ?
C1AA C2AA C9A 129(3) . . ?
C0AA C2AA C9A 128(4) . . ?
C0AA C2AA C1AA 103(4) . . ?
C4 C1AA C2AA 140(4) . . ?
C4 C1AA C7 118(3) . . ?
C7 C1AA C2AA 79(3) . . ?
C2AA C0AA C7 78(3) . . ?
C2AA C0AA C16 124(3) . . ?
C7 C0AA C16 101(3) . . ?
C3AA C6 C16A 126(9) . . ?
C1AA C7 C0AA 100(3) . . ?
C17A C16 C0AA 122.4(19) . . ?
C17A C16 C15A 120.0 . . ?
C15A C16 C0AA 114.9(19) . . ?
C18A C17A C16 120.0 . . ?
C17A C18A N2A 120.0 . . ?
C18A N2A Zn2A 122.5(9) . . ?
C14A N2A Zn2A 112.7(9) . . ?
C14A N2A C18A 120.0 . . ?
N2A C14A C15A 120.0 . . ?
C14A C15A C16 120.0 . . ?
C14B N2B Zn2B 115(2) . . ?
C14B N2B C18B 120.0 . . ?
C18B N2B Zn2B 125(2) . . ?
N2B C14B C15B 120.0 . . ?
C16A C15B C14B 120.0 . . ?
C15B C16A C6 122(6) . . ?
C17B C16A C6 118(6) . . ?
C17B C16A C15B 120.0 . . ?
C16A C17B C18B 120.0 . . ?
C17B C18B N2B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(5)
2 0.49(5)

_vrf_PLAT201_a                   
;
PROBLEM: Isotropic non-H atoms 
RESPONSE: The carbon atoms of disordered pyridyl groups are situated
close to each other and were refined isotropically.
;
_vrf_PLAT220_a                   
;
PROBLEM:Large Non-Solvent    C     Ueq(max)/Ueq(min) 
RESPONSE: The structure contains fully ordered and highly disoreded fragments.
Ueq(C) and Ueq(O) values for the disordered anions are higher than those
for the ordered ones.
;
_vrf_PLAT972_a                   
;
PROBLEM: Check Calcd Resid. Dens.
RESPONSE: The structure was refined as a two-component twin. Thus, high residual
 density in the region of zinc(II) atoms can be associated with presence of 
twinning or absorption effects which could not be completely corrected.
;
_exptl_crystal_recrystallization_method 
'The complex was obtained in the course of photoreaction'
