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

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

data_110411a_mjl_cys_15
_database_code_depnum_ccdc_archive 'CCDC 822713'
loop_
_audit_author_name
_audit_author_address
'Guangning Liu'
;University of Jinan 
China
;
_audit_update_record             
;
2019-03-05 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 N4 O12 Zn2, 3(H2 O)'
_chemical_formula_sum            'C32 H44 N4 O15 Zn2'
_chemical_formula_weight         855.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Zn'
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'
Zn Zn 0.2839 1.4301 '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'

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

_cell_length_a                   26.1429(10)
_cell_length_b                   7.5779(2)
_cell_length_c                   18.5411(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.456(3)
_cell_angle_gamma                90
_cell_volume                     3642.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9249
_cell_measurement_theta_min      2.9681
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11598
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00   92.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176  179.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -52.00   43.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176  -37.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   89.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176  179.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   53.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -      -19.2269   37.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -89.00  -63.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -      -19.2269  -77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   -1.00   51.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -      -19.2269   77.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   33.00   1.0000   29.4500
omega____ theta____ kappa____ phi______ frames
    -       17.1176   77.0000  -90.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0252532000
_diffrn_orient_matrix_UB_12      0.0261591000
_diffrn_orient_matrix_UB_13      0.0147605000
_diffrn_orient_matrix_UB_21      -0.0105398000
_diffrn_orient_matrix_UB_22      0.0603441000
_diffrn_orient_matrix_UB_23      0.0233742000
_diffrn_orient_matrix_UB_31      0.0003865000
_diffrn_orient_matrix_UB_32      -0.0666224000
_diffrn_orient_matrix_UB_33      0.0268918000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2815
_reflns_number_total             3715
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+0.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0773
_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 C(H,H,H) groups, All C(H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O6-H6A = O6-H6B
 0.85 with sigma of 0.02
 H5B-H5A
 1.39 with sigma of 0.04
 H6B-H6A
 1.39 with sigma of 0.04
 Zn1-H5A \\sim Zn1-H5B
 with sigma of 0.02
 Zn1-H6A \\sim Zn1-H6B
 with sigma of 0.02
3.a Riding coordinates:
 O7(H7A,H7B), O8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C16(H16), C4(H4), C12(H12), C6(H6), C13(H13), C15(H15)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.06782(2) 0.49519(3) 0.10501(2) 0.02704(10) Uani 1 1 d D . . . .
O1 O 0.06905(7) 0.99187(18) 0.01984(10) 0.0443(5) Uani 1 1 d . . . . .
O5 O -0.00323(7) 0.6019(2) 0.13098(12) 0.0512(5) Uani 1 1 d D . . . .
O6 O 0.02449(7) 0.2947(2) 0.05852(11) 0.0478(5) Uani 1 1 d D . . . .
O3 O 0.08603(8) 0.4443(3) 0.32300(10) 0.0583(6) Uani 1 1 d . . . . .
C2 C 0.27457(10) 0.6430(3) 0.16497(16) 0.0453(7) Uani 1 1 d . . . . .
C3 C 0.24349(10) 0.7396(3) 0.11288(14) 0.0435(6) Uani 1 1 d . . . . .
H3 H 0.2581 0.7856 0.0738 0.052 Uiso 1 1 calc R . . . .
C7 C 0.25101(11) 0.5801(3) 0.22221(14) 0.0455(7) Uani 1 1 d . . . . .
H7 H 0.2705 0.5155 0.2586 0.055 Uiso 1 1 calc R . . . .
C1 C 0.33041(11) 0.6052(4) 0.1573(2) 0.0721(9) Uani 1 1 d . . . . .
H1A H 0.3474 0.5580 0.2022 0.108 Uiso 1 1 calc GR . . . .
H1B H 0.3471 0.7125 0.1459 0.108 Uiso 1 1 calc GR . . . .
H1C H 0.3321 0.5210 0.1190 0.108 Uiso 1 1 calc GR . . . .
O7 O 0.04084(8) -0.0667(2) 0.37354(10) 0.0567(5) Uani 1 1 d . . . . .
H7A H 0.0494 -0.0195 0.4149 0.085 Uiso 1 1 d R . . . .
H7B H 0.0340 0.0161 0.3429 0.085 Uiso 1 1 d R . . . .
C11 C 0.08832(10) 0.4914(3) 0.25957(13) 0.0368(6) Uani 1 1 d . . . . .
O2 O 0.06714(6) 0.70226(18) 0.03473(8) 0.0291(4) Uani 1 1 d . . . . .
O4 O 0.08277(6) 0.3892(2) 0.20503(8) 0.0362(4) Uani 1 1 d . . . . .
N2 N 0.13377(7) 0.3848(2) 0.06397(9) 0.0282(4) Uani 1 1 d . . . . .
C14 C 0.22542(8) 0.2764(3) 0.01344(11) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.16861(9) 0.7043(3) 0.17473(12) 0.0304(5) Uani 1 1 d . . . . .
C16 C 0.17122(9) 0.3031(3) 0.10713(12) 0.0300(5) Uani 1 1 d . . . . .
H16 H 0.1664 0.2818 0.1552 0.036 Uiso 1 1 calc R . . . .
C9 C 0.07535(9) 0.8579(3) 0.05827(12) 0.0284(5) Uani 1 1 d . . . . .
N1 N 0.11480(8) 0.7270(2) 0.17686(10) 0.0313(4) Uani 1 1 d . . . . .
C8 C 0.09205(9) 0.8850(3) 0.13894(12) 0.0337(6) Uani 1 1 d . . . . .
H8A H 0.1171 0.9800 0.1452 0.040 Uiso 1 1 calc R . . . .
H8B H 0.0623 0.9214 0.1616 0.040 Uiso 1 1 calc R . . . .
C4 C 0.19192(10) 0.7705(3) 0.11651(13) 0.0368(6) Uani 1 1 d . . . . .
H4 H 0.1725 0.8355 0.0802 0.044 Uiso 1 1 calc R . . . .
C12 C 0.14135(9) 0.4089(3) -0.00508(12) 0.0391(6) Uani 1 1 d . . . . .
H12 H 0.1155 0.4637 -0.0365 0.047 Uiso 1 1 calc R . . . .
C10 C 0.09645(10) 0.6872(3) 0.24689(12) 0.0383(6) Uani 1 1 d . . . . .
H10A H 0.0641 0.7486 0.2490 0.046 Uiso 1 1 calc R . . . .
H10B H 0.1213 0.7323 0.2859 0.046 Uiso 1 1 calc R . . . .
C6 C 0.19973(10) 0.6096(3) 0.22745(13) 0.0387(6) Uani 1 1 d . . . . .
H6 H 0.1856 0.5651 0.2672 0.046 Uiso 1 1 calc R . . . .
C13 C 0.18530(9) 0.3567(3) -0.03205(12) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.1885 0.3748 -0.0809 0.047 Uiso 1 1 calc R . . . .
C15 C 0.21631(9) 0.2493(3) 0.08419(12) 0.0324(5) Uani 1 1 d . . . . .
H15 H 0.2412 0.1936 0.1168 0.039 Uiso 1 1 calc R . . . .
H5A H -0.0282(7) 0.543(3) 0.1423(15) 0.049 Uiso 1 1 d DR . . . .
H5B H -0.0124(8) 0.706(2) 0.1287(13) 0.049 Uiso 1 1 d DR . . . .
H6A H 0.0408(8) 0.204(2) 0.0448(13) 0.049 Uiso 1 1 d DR . . . .
H6B H -0.0027(7) 0.307(3) 0.0330(13) 0.049 Uiso 1 1 d DR . . . .
O8 O 0.0000 0.1460(3) 0.2500 0.0682(8) Uani 1 2 d S T P . .
H8 H 0.0256 0.2126 0.2458 0.102 Uiso 1 1 d 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 O5 2.1373(18) . ?
Zn1 O6 2.0200(16) . ?
Zn1 O2 2.0382(14) . ?
Zn1 O4 2.0122(15) . ?
Zn1 N2 2.1428(18) . ?
Zn1 N1 2.4384(18) . ?
O1 C9 1.239(2) . ?
O5 H5A 0.839(15) . ?
O5 H5B 0.821(15) . ?
O6 H6A 0.864(15) . ?
O6 H6B 0.807(15) . ?
O3 C11 1.238(3) . ?
C2 C3 1.388(3) . ?
C2 C7 1.379(4) . ?
C2 C1 1.512(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8498 . ?
C11 O4 1.267(3) . ?
C11 C10 1.522(3) . ?
O2 C9 1.267(2) . ?
N2 C16 1.334(3) . ?
N2 C12 1.333(3) . ?
C14 C14 1.492(4) 7 ?
C14 C13 1.397(3) . ?
C14 C15 1.379(3) . ?
C5 N1 1.423(3) . ?
C5 C4 1.400(3) . ?
C5 C6 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.366(3) . ?
C9 C8 1.517(3) . ?
N1 C8 1.474(3) . ?
N1 C10 1.473(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.370(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C15 H15 0.9300 . ?
O8 H8 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 N2 172.10(7) . . ?
O5 Zn1 N1 89.72(7) . . ?
O6 Zn1 O5 85.71(8) . . ?
O6 Zn1 O2 110.39(7) . . ?
O6 Zn1 N2 89.27(7) . . ?
O6 Zn1 N1 171.82(8) . . ?
O2 Zn1 O5 85.24(7) . . ?
O2 Zn1 N2 90.82(6) . . ?
O2 Zn1 N1 75.91(6) . . ?
O4 Zn1 O5 90.80(7) . . ?
O4 Zn1 O6 97.13(7) . . ?
O4 Zn1 O2 151.76(6) . . ?
O4 Zn1 N2 95.88(7) . . ?
O4 Zn1 N1 76.13(6) . . ?
N2 Zn1 N1 95.96(7) . . ?
Zn1 O5 H5A 125.8(15) . . ?
Zn1 O5 H5B 127.4(16) . . ?
H5A O5 H5B 107(2) . . ?
Zn1 O6 H6A 117.0(14) . . ?
Zn1 O6 H6B 124.3(16) . . ?
H6A O6 H6B 111(2) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C3 116.0(3) . . ?
C7 C2 C1 122.7(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.5 . . ?
C2 C7 H7 118.8 . . ?
C6 C7 C2 122.4(2) . . ?
C6 C7 H7 118.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H7A O7 H7B 107.5 . . ?
O3 C11 O4 124.6(2) . . ?
O3 C11 C10 116.9(2) . . ?
O4 C11 C10 118.5(2) . . ?
C9 O2 Zn1 120.65(14) . . ?
C11 O4 Zn1 118.69(14) . . ?
C16 N2 Zn1 122.00(15) . . ?
C12 N2 Zn1 120.95(15) . . ?
C12 N2 C16 116.79(19) . . ?
C13 C14 C14 121.8(2) . 7 ?
C15 C14 C14 122.7(2) . 7 ?
C15 C14 C13 115.5(2) . . ?
C4 C5 N1 120.6(2) . . ?
C6 C5 N1 122.3(2) . . ?
C6 C5 C4 117.0(2) . . ?
N2 C16 H16 118.4 . . ?
N2 C16 C15 123.2(2) . . ?
C15 C16 H16 118.4 . . ?
O1 C9 O2 124.1(2) . . ?
O1 C9 C8 117.17(18) . . ?
O2 C9 C8 118.67(18) . . ?
C5 N1 Zn1 109.10(12) . . ?
C5 N1 C8 115.12(18) . . ?
C5 N1 C10 115.84(18) . . ?
C8 N1 Zn1 100.42(12) . . ?
C10 N1 Zn1 97.77(13) . . ?
C10 N1 C8 115.44(18) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
N1 C8 C9 114.05(17) . . ?
N1 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C13 123.2(2) . . ?
C13 C12 H12 118.4 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N1 C10 C11 113.85(19) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O1 0.85 1.96 2.776(3) 161.2 6_566
O7 H7B O8 0.85 2.08 2.890(2) 158.9 .
O5 H5A O3 0.839(15) 1.875(15) 2.706(2) 171(2) 2
O5 H5B O7 0.821(15) 1.877(15) 2.694(2) 173(2) 2_565
O6 H6A O1 0.864(15) 1.853(15) 2.712(2) 173(2) 1_545
O6 H6B O2 0.807(15) 1.968(15) 2.767(2) 170(2) 5_565

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C9 O1 -170.30(18) . . . . ?
Zn1 O2 C9 C8 7.3(3) . . . . ?
Zn1 N2 C16 C15 -172.34(17) . . . . ?
Zn1 N2 C12 C13 173.2(2) . . . . ?
Zn1 N1 C8 C9 -31.0(2) . . . . ?
Zn1 N1 C10 C11 34.9(2) . . . . ?
O1 C9 C8 N1 -161.2(2) . . . . ?
O3 C11 O4 Zn1 163.0(2) . . . . ?
O3 C11 C10 N1 161.9(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C7 C6 C5 0.3(4) . . . . ?
C3 C2 C7 C6 0.5(4) . . . . ?
C7 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C4 177.2(2) . . . . ?
C1 C2 C7 C6 -177.6(2) . . . . ?
O2 C9 C8 N1 21.1(3) . . . . ?
O4 C11 C10 N1 -20.3(3) . . . . ?
N2 C16 C15 C14 -0.4(3) . . . . ?
N2 C12 C13 C14 -1.1(4) . . . . ?
C14 C14 C13 C12 -177.8(3) 7 . . . ?
C14 C14 C15 C16 178.5(3) 7 . . . ?
C5 N1 C8 C9 86.0(2) . . . . ?
C5 N1 C10 C11 -80.8(3) . . . . ?
C16 N2 C12 C13 -1.0(3) . . . . ?
N1 C5 C4 C3 -176.49(19) . . . . ?
N1 C5 C6 C7 176.1(2) . . . . ?
C8 N1 C10 C11 140.4(2) . . . . ?
C4 C5 N1 Zn1 83.6(2) . . . . ?
C4 C5 N1 C8 -28.4(3) . . . . ?
C4 C5 N1 C10 -167.3(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C12 N2 C16 C15 1.8(3) . . . . ?
C10 C11 O4 Zn1 -14.7(3) . . . . ?
C10 N1 C8 C9 -134.9(2) . . . . ?
C6 C5 N1 Zn1 -93.2(2) . . . . ?
C6 C5 N1 C8 154.8(2) . . . . ?
C6 C5 N1 C10 15.8(3) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C15 C14 C13 C12 2.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
