# 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_11_sq
_audit_block_doi                 10.5517/ccdc.csd.cc1pqt29
_database_code_depnum_ccdc_archive 'CCDC 1571051'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-12-12 downloaded from the CCDC.
;
_audit_creation_date             2017-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H26 N2 O13 Zn3'
_chemical_formula_sum            'C56 H68 N8 O19 Zn3'
_chemical_formula_weight         1353.29
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.0554(9)
_cell_length_b                   14.9560(11)
_cell_length_c                   36.898(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6652.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.533
_diffrn_reflns_theta_max         20.533
_diffrn_reflns_theta_min         1.104
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5812
_reflns_number_total             6670
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.044
_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)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(3)
 0.11(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O13-C36
 1.3 with sigma of 0.02
 C36A-N2A
 1.4 with sigma of 0.02
 C36A-O13
 1.3 with sigma of 0.02
 N2A-O13
 2.3 with sigma of 0.02
 N2A-C38A
 1.4 with sigma of 0.02
 C36A-C38A
 2.5 with sigma of 0.02
 N2-C36 = N2-C38 = N2-C37
 1.4 with sigma of 0.02
 N2A-C37A
 1.4 with sigma of 0.02
 C37A-C36A
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N1 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C19 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
O13: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
O13 \\sim N2 \\sim C36 \\sim C37 \\sim C38: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O13 \\sim N2A \\sim C36A \\sim C37A \\sim C38A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(N2A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(N2)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
6.a Riding coordinates:
 C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C38A(H38D,H38E,H38F)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26), C27(H27),
  C31(H31), C32(H32), C34(H34), C36(H36), C36A(H36A)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_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 1.05014(9) -0.37035(7) 0.82386(3) 0.0297(4) Uani 1 1 d . . . . .
Zn2 Zn 0.46634(8) 0.24195(8) 0.57642(3) 0.0272(3) Uani 1 1 d . . . . .
Zn3 Zn 0.17654(15) 0.15987(14) 0.60421(5) 0.0886(7) Uani 1 1 d . . . . .
O1 O 0.2706(7) 0.3012(6) 0.6035(3) 0.075(3) Uani 1 1 d . . . . .
O2 O 0.4319(6) 0.3592(5) 0.5955(2) 0.061(2) Uani 1 1 d . . . . .
O3 O -0.0393(7) 0.9972(5) 0.6753(2) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.0791(7) 1.0474(6) 0.6361(3) 0.067(3) Uani 1 1 d . . . . .
O5 O 0.3371(7) 0.0781(5) 0.6153(2) 0.052(2) Uani 1 1 d . . . . .
O6 O 0.4961(6) 0.1497(6) 0.6106(2) 0.053(2) Uani 1 1 d . . . . .
O7 O 0.8045(8) -0.2985(7) 0.8355(2) 0.083(3) Uani 1 1 d . . . . .
O8 O 0.9445(7) -0.3039(5) 0.7956(2) 0.057(2) Uani 1 1 d . . . . .
O9 O 0.2357(7) 0.1885(7) 0.5425(2) 0.070(3) Uani 1 1 d . . . . .
O10 O 0.4086(5) 0.2233(6) 0.52780(18) 0.048(2) Uani 1 1 d . . . . .
O11 O 0.3649(5) 0.3162(5) 0.36239(17) 0.0379(19) Uani 1 1 d . . . . .
O12 O 0.5035(5) 0.2702(5) 0.3981(2) 0.049(2) Uani 1 1 d . . . . .
O13 O 1.1668(8) -0.3663(7) 0.7848(3) 0.083(3) Uani 1 1 d D U . . .
N1 N 0.1324(6) 0.2440(6) 0.4380(2) 0.0284(19) Uani 1 1 d . U . . .
C1 C 0.3267(10) 0.3653(8) 0.6039(3) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.2880(10) 0.4534(8) 0.6144(4) 0.056(4) Uani 1 1 d . . . . .
C3 C 0.1779(11) 0.4671(8) 0.6277(4) 0.078(5) Uani 1 1 d . . . . .
H3 H 0.1320 0.4186 0.6326 0.093 Uiso 1 1 calc R . . . .
C4 C 0.1409(12) 0.5529(10) 0.6332(4) 0.087(5) Uani 1 1 d . . . . .
H4 H 0.0668 0.5611 0.6394 0.105 Uiso 1 1 calc R . . . .
C5 C 0.2065(11) 0.6268(9) 0.6301(4) 0.065(4) Uani 1 1 d . . . . .
C6 C 0.3117(12) 0.6122(9) 0.6176(4) 0.085(5) Uani 1 1 d . . . . .
H6 H 0.3568 0.6616 0.6134 0.102 Uiso 1 1 calc R . . . .
C7 C 0.3551(11) 0.5274(8) 0.6108(4) 0.078(5) Uani 1 1 d . . . . .
H7 H 0.4289 0.5209 0.6039 0.093 Uiso 1 1 calc R . . . .
C8 C 0.1602(12) 0.7192(8) 0.6366(4) 0.067(3) Uani 1 1 d . U . . .
C9 C 0.0804(12) 0.7349(9) 0.6600(4) 0.085(4) Uani 1 1 d . U . . .
H9 H 0.0484 0.6869 0.6721 0.102 Uiso 1 1 calc R . . . .
C10 C 0.0415(12) 0.8225(8) 0.6674(4) 0.078(4) Uani 1 1 d . U . . .
H10 H -0.0112 0.8323 0.6853 0.094 Uiso 1 1 calc R . . . .
C11 C 0.0825(10) 0.8922(7) 0.6477(4) 0.058(3) Uani 1 1 d . U . . .
C12 C 0.1670(12) 0.8715(9) 0.6230(4) 0.079(4) Uani 1 1 d . U . . .
H12 H 0.1964 0.9179 0.6093 0.094 Uiso 1 1 calc R . . . .
C13 C 0.2074(13) 0.7913(9) 0.6181(4) 0.084(4) Uani 1 1 d . U . . .
H13 H 0.2669 0.7823 0.6024 0.101 Uiso 1 1 calc R . . . .
C14 C 0.0386(10) 0.9851(8) 0.6527(3) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.4374(10) 0.0896(8) 0.6228(3) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.4889(9) 0.0216(8) 0.6482(3) 0.049(3) Uani 1 1 d . . . . .
C17 C 0.6069(10) 0.0223(9) 0.6504(4) 0.061(4) Uani 1 1 d . . . . .
H17 H 0.6497 0.0589 0.6356 0.073 Uiso 1 1 calc R . . . .
C18 C 0.6541(9) -0.0338(8) 0.6754(4) 0.062(4) Uani 1 1 d . . . . .
H18 H 0.7311 -0.0337 0.6771 0.074 Uiso 1 1 calc R . . . .
C19 C 0.6001(9) -0.0873(8) 0.6969(3) 0.050(3) Uani 1 1 d . U . . .
C20 C 0.4819(11) -0.0867(10) 0.6946(4) 0.088(5) Uani 1 1 d . . . . .
H20 H 0.4405 -0.1208 0.7107 0.105 Uiso 1 1 calc R . . . .
C21 C 0.4293(10) -0.0372(10) 0.6692(4) 0.073(5) Uani 1 1 d . . . . .
H21 H 0.3531 -0.0429 0.6660 0.088 Uiso 1 1 calc R . . . .
C22 C 0.6581(10) -0.1445(9) 0.7242(3) 0.055(3) Uani 1 1 d . U . . .
C23 C 0.7518(11) -0.1840(10) 0.7169(4) 0.070(3) Uani 1 1 d . U . . .
H23 H 0.7777 -0.1809 0.6932 0.084 Uiso 1 1 calc R . . . .
C24 C 0.8151(11) -0.2298(9) 0.7417(4) 0.070(3) Uani 1 1 d . U . . .
H24 H 0.8825 -0.2544 0.7346 0.084 Uiso 1 1 calc R . . . .
C25 C 0.7787(9) -0.2399(8) 0.7779(3) 0.046(3) Uani 1 1 d . U . . .
C26 C 0.6815(12) -0.2014(10) 0.7863(4) 0.077(4) Uani 1 1 d . U . . .
H26 H 0.6561 -0.2038 0.8101 0.093 Uiso 1 1 calc R . . . .
C27 C 0.6154(11) -0.1563(9) 0.7592(4) 0.069(3) Uani 1 1 d . U . . .
H27 H 0.5449 -0.1353 0.7650 0.083 Uiso 1 1 calc R . . . .
C28 C 0.8460(11) -0.2805(8) 0.8046(3) 0.054(3) Uani 1 1 d . U . . .
C29 C 0.3073(10) 0.2093(8) 0.5216(3) 0.041(3) Uani 1 1 d . U . . .
C30 C 0.2758(8) 0.2252(7) 0.4818(3) 0.033(2) Uani 1 1 d . U . . .
C31 C 0.1641(7) 0.2258(7) 0.4721(3) 0.030(2) Uani 1 1 d . U . . .
H31 H 0.1107 0.2134 0.4896 0.036 Uiso 1 1 calc R . . . .
C32 C 0.2087(7) 0.2629(7) 0.4143(2) 0.026(2) Uani 1 1 d . U . . .
H32 H 0.1853 0.2771 0.3910 0.032 Uiso 1 1 calc R . . . .
C33 C 0.3248(7) 0.2638(7) 0.4209(3) 0.029(2) Uani 1 1 d . U . . .
C34 C 0.3546(7) 0.2433(7) 0.4553(3) 0.032(2) Uani 1 1 d . U . . .
H34 H 0.4295 0.2412 0.4613 0.038 Uiso 1 1 calc R . . . .
C35 C 0.4029(8) 0.2832(7) 0.3926(3) 0.034(3) Uani 1 1 d . U . . .
N2 N 1.3364(16) -0.3655(16) 0.7578(5) 0.120(6) Uani 0.853(17) 1 d D U P A 1
C36 C 1.2652(15) -0.3557(14) 0.7868(5) 0.101(5) Uani 0.853(17) 1 d D U P A 1
H36 H 1.2953 -0.3399 0.8091 0.121 Uiso 0.853(17) 1 calc R . P A 1
C37 C 1.4484(18) -0.345(2) 0.7622(8) 0.151(9) Uani 0.853(17) 1 d D U P A 1
H37A H 1.4594 -0.3185 0.7857 0.227 Uiso 0.853(17) 1 d R . P A 1
H37B H 1.4707 -0.3033 0.7438 0.227 Uiso 0.853(17) 1 d R . P A 1
H37C H 1.4921 -0.3983 0.7603 0.227 Uiso 0.853(17) 1 d R . P A 1
C38 C 1.297(2) -0.4158(19) 0.7265(7) 0.144(10) Uani 0.853(17) 1 d D U P A 1
H38A H 1.2269 -0.4425 0.7320 0.215 Uiso 0.853(17) 1 calc GR . P A 1
H38B H 1.3500 -0.4619 0.7208 0.215 Uiso 0.853(17) 1 calc GR . P A 1
H38C H 1.2894 -0.3764 0.7062 0.215 Uiso 0.853(17) 1 calc GR . P A 1
N2A N 1.305(5) -0.370(7) 0.7415(16) 0.099(11) Uani 0.147(17) 1 d D U P A 2
C36A C 1.204(6) -0.401(5) 0.7552(16) 0.093(9) Uani 0.147(17) 1 d D U P A 2
H36A H 1.1653 -0.4459 0.7433 0.111 Uiso 0.147(17) 1 calc R . P A 2
C37A C 1.411(5) -0.400(9) 0.751(4) 0.104(19) Uani 0.147(17) 1 d D U P A 2
H37D H 1.4536 -0.4067 0.7288 0.156 Uiso 0.147(17) 1 d R . P A 2
H37E H 1.4068 -0.4569 0.7628 0.156 Uiso 0.147(17) 1 d R . P A 2
H37F H 1.4466 -0.3575 0.7663 0.156 Uiso 0.147(17) 1 d R . P A 2
C38A C 1.326(8) -0.336(8) 0.707(2) 0.106(19) Uani 0.147(17) 1 d D U P A 2
H38D H 1.4040 -0.3268 0.7033 0.158 Uiso 0.147(17) 1 d R . P A 2
H38E H 1.2871 -0.2808 0.7036 0.158 Uiso 0.147(17) 1 d R . P A 2
H38F H 1.2998 -0.3786 0.6890 0.158 Uiso 0.147(17) 1 d R . P A 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 O3 1.985(7) 3_636 ?
Zn1 O4 2.475(9) 3_636 ?
Zn1 O8 1.923(7) . ?
Zn1 O11 1.931(6) 2_655 ?
Zn1 O13 2.014(9) . ?
Zn1 C14 2.564(11) 3_636 ?
Zn2 O2 1.935(7) . ?
Zn2 O6 1.904(7) . ?
Zn2 O10 1.945(6) . ?
Zn2 N1 2.081(7) 4_556 ?
Zn3 O1 2.399(10) . ?
Zn3 O4 2.365(9) 1_545 ?
Zn3 O5 2.326(8) . ?
Zn3 O7 2.323(9) 3_656 ?
Zn3 O9 2.424(8) . ?
Zn3 O12 2.335(7) 4_456 ?
O1 C1 1.173(13) . ?
O2 C1 1.308(13) . ?
O3 Zn1 1.985(7) 3_666 ?
O3 C14 1.272(13) . ?
O4 Zn1 2.475(9) 3_666 ?
O4 Zn3 2.364(9) 1_565 ?
O4 C14 1.218(14) . ?
O5 C15 1.252(13) . ?
O6 C15 1.229(13) . ?
O7 Zn3 2.323(9) 3_646 ?
O7 C28 1.272(14) . ?
O8 C28 1.282(14) . ?
O9 C29 1.198(13) . ?
O10 C29 1.259(12) . ?
O11 Zn1 1.931(6) 2_654 ?
O11 C35 1.303(12) . ?
O12 Zn3 2.335(7) 4_556 ?
O12 C35 1.244(11) . ?
O13 C36 1.200(17) . ?
O13 C36A 1.29(3) . ?
N1 Zn2 2.081(7) 4_456 ?
N1 C31 1.345(11) . ?
N1 C32 1.301(11) . ?
C1 C2 1.451(16) . ?
C2 C3 1.431(17) . ?
C2 C7 1.378(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(18) . ?
C5 C6 1.367(17) . ?
C5 C8 1.510(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(17) . ?
C7 H7 0.9300 . ?
C8 C9 1.314(17) . ?
C8 C13 1.397(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.419(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.363(16) . ?
C11 C12 1.400(17) . ?
C11 C14 1.498(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.308(18) . ?
C13 H13 0.9300 . ?
C14 Zn1 2.564(11) 3_666 ?
C15 C16 1.517(15) . ?
C16 C17 1.424(15) . ?
C16 C21 1.376(16) . ?
C17 H17 0.9300 . ?
C17 C18 1.370(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.303(15) . ?
C19 C20 1.427(16) . ?
C19 C22 1.494(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.303(17) . ?
C22 C27 1.401(17) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(16) . ?
C24 H24 0.9300 . ?
C24 C25 1.413(16) . ?
C25 C26 1.342(17) . ?
C25 C28 1.415(16) . ?
C26 H26 0.9300 . ?
C26 C27 1.445(17) . ?
C27 H27 0.9300 . ?
C29 C30 1.537(14) . ?
C30 C31 1.393(13) . ?
C30 C34 1.388(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.420(13) . ?
C33 C34 1.354(13) . ?
C33 C35 1.437(14) . ?
C34 H34 0.9300 . ?
N2 C36 1.380(19) . ?
N2 C37 1.39(2) . ?
N2 C38 1.46(2) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9598 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N2A C36A 1.39(3) . ?
N2A C37A 1.40(3) . ?
N2A C38A 1.40(3) . ?
C36A H36A 0.9300 . ?
C37A H37D 0.9598 . ?
C37A H37E 0.9601 . ?
C37A H37F 0.9605 . ?
C38A H38D 0.9603 . ?
C38A H38E 0.9601 . ?
C38A H38F 0.9598 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O4 56.9(3) 3_636 3_636 ?
O3 Zn1 O13 94.9(4) 3_636 . ?
O3 Zn1 C14 29.1(4) 3_636 3_636 ?
O4 Zn1 C14 27.9(3) 3_636 3_636 ?
O8 Zn1 O3 118.7(4) . 3_636 ?
O8 Zn1 O4 99.4(3) . 3_636 ?
O8 Zn1 O11 122.3(4) . 2_655 ?
O8 Zn1 O13 93.4(4) . . ?
O8 Zn1 C14 110.0(4) . 3_636 ?
O11 Zn1 O3 116.3(3) 2_655 3_636 ?
O11 Zn1 O4 95.9(3) 2_655 3_636 ?
O11 Zn1 O13 98.3(4) 2_655 . ?
O11 Zn1 C14 109.1(3) 2_655 3_636 ?
O13 Zn1 O4 151.8(4) . 3_636 ?
O13 Zn1 C14 123.9(4) . 3_636 ?
O2 Zn2 O10 112.9(4) . . ?
O2 Zn2 N1 102.0(3) . 4_556 ?
O6 Zn2 O2 117.1(4) . . ?
O6 Zn2 O10 125.1(4) . . ?
O6 Zn2 N1 93.5(3) . 4_556 ?
O10 Zn2 N1 97.1(3) . 4_556 ?
O1 Zn3 O9 72.2(4) . . ?
O4 Zn3 O1 150.1(4) 1_545 . ?
O4 Zn3 O9 137.6(3) 1_545 . ?
O5 Zn3 O1 94.1(3) . . ?
O5 Zn3 O4 87.2(3) . 1_545 ?
O5 Zn3 O9 90.8(3) . . ?
O5 Zn3 O12 170.1(3) . 4_456 ?
O7 Zn3 O1 74.2(4) 3_656 . ?
O7 Zn3 O4 76.3(3) 3_656 1_545 ?
O7 Zn3 O5 83.7(3) 3_656 . ?
O7 Zn3 O9 145.5(3) 3_656 . ?
O7 Zn3 O12 90.2(3) 3_656 4_456 ?
O12 Zn3 O1 91.6(3) 4_456 . ?
O12 Zn3 O4 83.8(3) 4_456 1_545 ?
O12 Zn3 O9 98.6(3) 4_456 . ?
C1 O1 Zn3 172.9(8) . . ?
C1 O2 Zn2 110.9(7) . . ?
C14 O3 Zn1 101.6(7) . 3_666 ?
Zn3 O4 Zn1 104.9(3) 1_565 3_666 ?
C14 O4 Zn1 80.1(7) . 3_666 ?
C14 O4 Zn3 173.6(8) . 1_565 ?
C15 O5 Zn3 140.4(7) . . ?
C15 O6 Zn2 131.5(7) . . ?
C28 O7 Zn3 151.1(9) . 3_646 ?
C28 O8 Zn1 127.8(8) . . ?
C29 O9 Zn3 149.5(8) . . ?
C29 O10 Zn2 122.5(7) . . ?
C35 O11 Zn1 127.0(6) . 2_654 ?
C35 O12 Zn3 142.6(7) . 4_556 ?
C36 O13 Zn1 130.6(12) . . ?
C36A O13 Zn1 147(3) . . ?
C31 N1 Zn2 122.2(6) . 4_456 ?
C32 N1 Zn2 119.1(6) . 4_456 ?
C32 N1 C31 118.2(8) . . ?
O1 C1 O2 120.0(10) . . ?
O1 C1 C2 124.0(11) . . ?
O2 C1 C2 116.0(11) . . ?
C3 C2 C1 121.4(11) . . ?
C7 C2 C1 121.1(11) . . ?
C7 C2 C3 117.5(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.1(12) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.8(12) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 115.9(12) . . ?
C4 C5 C8 121.0(12) . . ?
C6 C5 C8 122.8(13) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.6(12) . . ?
C7 C6 H6 118.2 . . ?
C2 C7 C6 119.6(12) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C5 122.5(12) . . ?
C9 C8 C13 118.8(11) . . ?
C13 C8 C5 118.6(11) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(12) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(12) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 116.2(11) . . ?
C10 C11 C14 121.0(11) . . ?
C12 C11 C14 122.8(12) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.3(13) . . ?
C13 C12 H12 117.8 . . ?
C8 C13 H13 120.4 . . ?
C12 C13 C8 119.2(13) . . ?
C12 C13 H13 120.4 . . ?
O3 C14 Zn1 49.3(5) . 3_666 ?
O3 C14 C11 118.3(11) . . ?
O4 C14 Zn1 72.0(7) . 3_666 ?
O4 C14 O3 121.2(10) . . ?
O4 C14 C11 120.5(11) . . ?
C11 C14 Zn1 166.2(9) . 3_666 ?
O5 C15 C16 116.1(11) . . ?
O6 C15 O5 125.3(9) . . ?
O6 C15 C16 118.7(10) . . ?
C17 C16 C15 116.1(11) . . ?
C21 C16 C15 124.3(10) . . ?
C21 C16 C17 119.6(11) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 C16 116.7(12) . . ?
C18 C17 H17 121.6 . . ?
C17 C18 H18 117.3 . . ?
C19 C18 C17 125.3(11) . . ?
C19 C18 H18 117.3 . . ?
C18 C19 C20 117.2(11) . . ?
C18 C19 C22 121.9(10) . . ?
C20 C19 C22 120.9(11) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(12) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 H21 120.2 . . ?
C20 C21 C16 119.7(12) . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C19 121.7(12) . . ?
C23 C22 C27 117.0(10) . . ?
C27 C22 C19 121.4(11) . . ?
C22 C23 H23 117.7 . . ?
C22 C23 C24 124.7(13) . . ?
C24 C23 H23 117.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(12) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C28 121.8(11) . . ?
C26 C25 C24 116.4(10) . . ?
C26 C25 C28 121.6(12) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(13) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 119.5(12) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O7 C28 O8 122.7(11) . . ?
O7 C28 C25 119.3(12) . . ?
O8 C28 C25 117.8(11) . . ?
O9 C29 O10 128.7(10) . . ?
O9 C29 C30 118.5(10) . . ?
O10 C29 C30 112.7(10) . . ?
C31 C30 C29 118.9(9) . . ?
C34 C30 C29 122.3(9) . . ?
C34 C30 C31 118.7(9) . . ?
N1 C31 C30 121.0(8) . . ?
N1 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N1 C32 H32 117.2 . . ?
N1 C32 C33 125.6(8) . . ?
C33 C32 H32 117.2 . . ?
C32 C33 C35 121.5(9) . . ?
C34 C33 C32 115.0(8) . . ?
C34 C33 C35 123.6(8) . . ?
C30 C34 H34 119.3 . . ?
C33 C34 C30 121.4(8) . . ?
C33 C34 H34 119.3 . . ?
O11 C35 C33 117.9(9) . . ?
O12 C35 O11 122.7(9) . . ?
O12 C35 C33 119.3(10) . . ?
C36 N2 C37 119(2) . . ?
C36 N2 C38 118(2) . . ?
C37 N2 C38 121(2) . . ?
O13 C36 N2 123.6(19) . . ?
O13 C36 H36 118.2 . . ?
N2 C36 H36 118.2 . . ?
N2 C37 H37A 109.3 . . ?
N2 C37 H37B 109.3 . . ?
N2 C37 H37C 109.8 . . ?
H37A C37 H37B 109.4 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36A N2A C37A 127(4) . . ?
C36A N2A C38A 128(4) . . ?
C37A N2A C38A 100(6) . . ?
O13 C36A N2A 119(4) . . ?
O13 C36A H36A 120.7 . . ?
N2A C36A H36A 120.7 . . ?
N2A C37A H37D 108.5 . . ?
N2A C37A H37E 110.3 . . ?
N2A C37A H37F 109.6 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.4 . . ?
N2A C38A H38D 110.4 . . ?
N2A C38A H38E 109.0 . . ?
N2A C38A H38F 109.1 . . ?
H38D C38A H38E 109.4 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 2.724
0 1 1 1.469

_platon_squeeze_details          
;
TITL 11_a.res in P2(1)2(1)2(1)
CELL   12.0554   14.9560   36.8980     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =      3533
# Electrons Found in S.A.V. =       915
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.578 0.463 0.436 !       4.13 eA-3
Q102 0.074 0.065 0.551 !       4.04 eA-3
C103 0.875 0.441 0.735 !       3.43 eA-3
C104 0.530 0.542 0.227 !       2.18 eA-3
C105 0.315 0.034 0.242 !       1.94 eA-3
C106 0.058 0.998 0.478 !       1.85 eA-3
C107 0.558 0.488 0.502 !       1.84 eA-3
C108 0.373 0.572 0.001 !       1.81 eA-3
C109 0.937 0.532 0.972 !       1.79 eA-3
C110 0.733 0.653 0.234 !       1.71 eA-3
C111 0.144 0.469 0.514 !       1.58 eA-3
C112 0.783 0.613 0.237 !       1.57 eA-3
C113 0.703 0.402 0.725 !       1.57 eA-3
C114 0.422 0.470 0.508 !       1.47 eA-3
C115 0.189 0.067 0.389 !       1.43 eA-3
C116 0.980 0.974 0.994 !       1.39 eA-3
C117 0.964 0.973 0.975 !       1.38 eA-3
C118 0.607 0.486 0.468 !       1.38 eA-3
C119 0.702 0.537 0.647 !       1.36 eA-3
C120 0.296 0.934 0.859 !       1.35 eA-3
C121 0.596 0.363 0.951 !       1.34 eA-3
C122 0.360 0.760 0.533 !       1.34 eA-3
C123 0.873 0.978 0.567 !       1.33 eA-3
C124 0.640 0.459 0.639 !       1.32 eA-3
C125 0.612 0.460 0.220 !       1.31 eA-3
C126 0.209 0.030 0.418 !       1.31 eA-3
C127 0.316 0.533 0.988 !       1.29 eA-3
C128 0.812 0.769 0.590 !       1.29 eA-3
C129 0.689 0.515 0.659 !       1.28 eA-3
C130 0.765 0.496 0.555 !       1.28 eA-3
C131 0.985 1.004 0.518 !       1.28 eA-3
C132 0.966 1.005 0.950 !       1.26 eA-3
C133 0.454 0.473 0.033 !       1.25 eA-3
C134 0.812 1.003 0.565 !       1.25 eA-3
C135 0.767 0.358 0.667 !       1.25 eA-3
C136 0.009 0.705 0.417 !       1.23 eA-3
C137 0.873 0.661 0.495 !       1.23 eA-3
C138 0.405 0.553 0.498 !       1.22 eA-3
C139 0.955 0.080 0.945 !       1.21 eA-3
C140 0.658 0.485 0.665 !       1.20 eA-3
C141 0.624 0.442 0.961 !       1.20 eA-3
C142 0.296 0.482 0.507 !       1.20 eA-3
C143 0.907 0.029 0.528 !       1.19 eA-3
C144 0.031 0.994 0.946 !       1.19 eA-3
C145 0.125 0.109 0.287 !       1.19 eA-3
C146 0.439 0.083 0.319 !       1.19 eA-3
C147 0.730 0.609 0.131 !       1.18 eA-3
C148 0.517 0.367 0.935 !       1.18 eA-3
C149 0.748 0.403 0.984 !       1.18 eA-3
C150 0.950 0.468 0.542 !       1.18 eA-3
C151 0.642 0.196 0.070 !       1.18 eA-3
C152 0.845 0.404 0.164 !       1.17 eA-3
C153 0.660 0.509 0.608 !       1.17 eA-3
C154 0.108 0.799 0.371 !       1.16 eA-3
C155 0.876 0.843 0.586 !       1.15 eA-3
C156 0.016 0.538 0.021 !       1.14 eA-3
C157 0.545 0.433 0.951 !       1.14 eA-3
C158 0.747 0.479 0.096 !       1.14 eA-3
C159 0.122 0.839 0.541 !       1.13 eA-3
C160 0.047 0.105 0.055 !       1.12 eA-3
C161 0.143 0.919 0.368 !       1.12 eA-3
C162 0.643 0.580 0.632 !       1.11 eA-3
C163 0.902 0.894 0.980 !       1.10 eA-3
C164 0.706 0.987 0.469 !       1.10 eA-3
C165 0.249 0.979 0.477 !       1.09 eA-3
C166 0.889 0.015 0.001 !       1.09 eA-3
C167 0.794 0.069 0.512 !       1.09 eA-3
C168 0.766 0.669 0.258 !       1.08 eA-3
C169 0.639 0.516 0.146 !       1.07 eA-3
C170 0.799 0.215 0.100 !       1.07 eA-3
C171 0.246 0.012 0.011 !       1.06 eA-3
C172 0.313 0.888 0.530 !       1.06 eA-3
C173 0.511 0.840 0.534 !       1.06 eA-3
C174 0.374 0.504 0.482 !       1.05 eA-3
C175 0.120 0.245 0.944 !       1.04 eA-3
C176 0.030 0.209 0.048 !       1.04 eA-3
C177 0.656 0.518 0.491 !       1.04 eA-3
C178 0.489 0.348 0.972 !       1.03 eA-3
C179 0.754 0.520 0.496 !       1.02 eA-3
C180 0.647 0.483 0.024 !       1.02 eA-3
C181 0.359 0.699 0.406 !       1.01 eA-3
C182 0.781 0.288 0.038 !       1.01 eA-3
C183 0.923 0.438 0.966 !       1.01 eA-3
C184 0.981 0.661 0.550 !       1.00 eA-3
C185 0.939 0.384 0.975 !       1.00 eA-3
C186 0.252 0.212 0.883 !       1.00 eA-3
C187 0.892 0.102 0.967 !       1.00 eA-3
C188 0.678 0.458 0.156 !       0.98 eA-3
C189 0.707 0.224 0.116 !       0.98 eA-3
C190 0.364 0.410 0.003 !       0.98 eA-3
C191 0.224 0.048 0.884 !       0.97 eA-3
C192 0.155 0.121 0.299 !       0.96 eA-3
C193 0.499 0.721 0.565 !       0.96 eA-3
C194 0.313 0.226 0.993 !       0.95 eA-3
C195 0.503 0.551 0.195 !       0.95 eA-3
C196 0.643 0.596 0.159 !       0.95 eA-3
C197 0.252 0.469 0.478 !       0.95 eA-3
C198 0.655 0.633 0.211 !       0.94 eA-3
C199 0.215 0.226 0.003 !       0.93 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.250 0.000 1773 461 ' '
2 0.105 -0.250 0.500 1773 461 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(3)
2 0.11(3)

