# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1914670'
loop_
_audit_author_name
_audit_author_address
'Shaikh M Mobin'
;Associate Professor
India
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38 N10 O2 Zn2'
_chemical_formula_weight         653.40

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3912(6)
_cell_length_b                   13.1366(7)
_cell_length_c                   10.9967(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.438(6)
_cell_angle_gamma                90
_cell_volume                     1476.26(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4624
_cell_measurement_theta_min      3.6740
_cell_measurement_theta_max      28.5740

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.667
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_T_min  0.46066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            17141
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5173
_reflns_number_gt                4191
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1011P)²+0.5932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5173
_refine_ls_number_parameters     394
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1725
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.90003(12) 0.55074(11) 0.42568(12) 0.0446(4) Uani 1 1 d . . . . .
Zn2 Zn 0.65357(12) 0.48052(9) 0.54528(12) 0.0454(4) Uani 1 1 d . . . . .
O1 O 0.8457(8) 0.5214(6) 0.5953(7) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.7237(8) 0.4811(8) 0.3798(7) 0.0515(19) Uani 1 1 d . . . . .
N1 N 1.0168(10) 0.6655(8) 0.5204(11) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.8838(11) 0.6712(8) 0.2820(11) 0.053(3) Uani 1 1 d . . . . .
N3 N 1.0367(12) 0.4523(10) 0.3962(11) 0.062(3) Uani 1 1 d . . . . .
N4 N 1.0681(11) 0.4298(10) 0.3046(12) 0.061(3) Uani 1 1 d . . . . .
N5 N 1.1070(16) 0.4102(17) 0.2157(15) 0.106(6) Uani 1 1 d . . . . .
N6 N 0.4727(10) 0.5036(9) 0.4292(11) 0.058(3) Uani 1 1 d . . . . .
N7 N 0.5604(11) 0.5836(9) 0.6647(11) 0.064(3) Uani 1 1 d D U . . .
N8 N 0.6294(13) 0.3392(9) 0.6024(11) 0.063(3) Uani 1 1 d . . . . .
N9 N 0.6563(11) 0.2916(10) 0.6912(12) 0.057(3) Uani 1 1 d . . . . .
N10 N 0.6872(16) 0.2422(13) 0.7788(15) 0.094(5) Uani 1 1 d . . . . .
C1 C 0.9240(12) 0.5261(9) 0.7031(11) 0.046(3) Uani 1 1 d . . . . .
C2 C 0.9072(13) 0.4644(10) 0.8029(11) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.8375 0.4189 0.7923 0.064 Uiso 1 1 calc R U . . .
C3 C 0.9896(14) 0.4681(13) 0.9162(12) 0.064(4) Uani 1 1 d . . . . .
H3 H 0.9750 0.4246 0.9791 0.077 Uiso 1 1 calc R U . . .
C4 C 1.0942(17) 0.5357(18) 0.9381(14) 0.083(5) Uani 1 1 d . . . . .
H4 H 1.1494 0.5383 1.0147 0.100 Uiso 1 1 calc R U . . .
C5 C 1.1131(15) 0.5968(15) 0.8457(14) 0.074(5) Uani 1 1 d . . . . .
H5 H 1.1815 0.6434 0.8600 0.089 Uiso 1 1 calc R U . . .
C6 C 1.0322(12) 0.5934(11) 0.7257(12) 0.057(3) Uani 1 1 d . . . . .
C7 C 1.0638(12) 0.6645(11) 0.6350(13) 0.057(3) Uani 1 1 d . . . . .
H7 H 1.1250 0.7145 0.6638 0.068 Uiso 1 1 calc R U . . .
C8 C 1.0597(16) 0.7411(13) 0.4411(15) 0.073(4) Uani 1 1 d . . . . .
H8A H 1.1540 0.7489 0.4616 0.087 Uiso 1 1 calc R U . . .
H8B H 1.0198 0.8063 0.4527 0.087 Uiso 1 1 calc R U . . .
C9 C 1.0209(15) 0.7075(12) 0.3105(15) 0.068(4) Uani 1 1 d . . . . .
H9A H 1.0314 0.7639 0.2562 0.081 Uiso 1 1 calc R U . . .
H9B H 1.0786 0.6531 0.2943 0.081 Uiso 1 1 calc R U . . .
C10 C 0.8614(18) 0.6271(12) 0.1510(14) 0.073(4) Uani 1 1 d . . . . .
H10A H 0.9272 0.5753 0.1474 0.088 Uiso 1 1 calc R U . . .
H10B H 0.7767 0.5938 0.1353 0.088 Uiso 1 1 calc R U . . .
C11 C 0.866(2) 0.7042(15) 0.0482(16) 0.098(6) Uani 1 1 d . . . . .
H11A H 0.8253 0.7664 0.0667 0.147 Uiso 1 1 calc R U . . .
H11B H 0.8206 0.6773 -0.0288 0.147 Uiso 1 1 calc R U . . .
H11C H 0.9557 0.7173 0.0421 0.147 Uiso 1 1 calc R U . . .
C12 C 0.7948(16) 0.7521(13) 0.2987(19) 0.082(5) Uani 1 1 d . . . . .
H12A H 0.8091 0.8088 0.2462 0.098 Uiso 1 1 calc R U . . .
H12B H 0.8155 0.7753 0.3837 0.098 Uiso 1 1 calc R U . . .
C13 C 0.6510(18) 0.7230(16) 0.270(2) 0.117(8) Uani 1 1 d . . . . .
H13A H 0.6262 0.7091 0.1829 0.175 Uiso 1 1 calc R U . . .
H13B H 0.5991 0.7781 0.2918 0.175 Uiso 1 1 calc R U . . .
H13C H 0.6369 0.6634 0.3160 0.175 Uiso 1 1 calc R U . . .
C14 C 0.6633(13) 0.4405(10) 0.2755(12) 0.055(3) Uani 1 1 d . . . . .
C15 C 0.7334(15) 0.3934(11) 0.1915(12) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.8239 0.3883 0.2134 0.072 Uiso 1 1 calc R U . . .
C16 C 0.674(2) 0.3555(13) 0.0802(15) 0.077(5) Uani 1 1 d . . . . .
H16 H 0.7242 0.3256 0.0279 0.092 Uiso 1 1 calc R U . . .
C17 C 0.539(2) 0.3615(13) 0.0447(16) 0.087(6) Uani 1 1 d . . . . .
H17 H 0.4981 0.3368 -0.0319 0.104 Uiso 1 1 calc R U . . .
C18 C 0.4688(17) 0.4033(13) 0.1227(14) 0.073(5) Uani 1 1 d . . . . .
H18 H 0.3784 0.4068 0.0985 0.087 Uiso 1 1 calc R U . . .
C19 C 0.5253(14) 0.4422(11) 0.2393(13) 0.061(4) Uani 1 1 d . . . . .
C20 C 0.4412(14) 0.4843(13) 0.3179(14) 0.067(4) Uani 1 1 d . . . . .
H20 H 0.3551 0.4982 0.2811 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3742(14) 0.5428(15) 0.4981(16) 0.081(5) Uani 1 1 d D . . . .
H22A H 0.3396 0.4875 0.5409 0.098 Uiso 1 1 calc R U . A 1
H22B H 0.3023 0.5736 0.4414 0.098 Uiso 1 1 calc R U . A 1
C23 C 0.580(2) 0.5447(16) 0.7886(16) 0.089(5) Uani 1 1 d . . . . .
H23A H 0.6727 0.5454 0.8212 0.107 Uiso 1 1 calc R U . . .
H23B H 0.5519 0.4740 0.7842 0.107 Uiso 1 1 calc R U . . .
C24 C 0.511(2) 0.5982(17) 0.882(2) 0.112(7) Uani 1 1 d . . . . .
H24A H 0.4224 0.6136 0.8441 0.168 Uiso 1 1 calc R U . . .
H24B H 0.5563 0.6601 0.9088 0.168 Uiso 1 1 calc R U . . .
H24C H 0.5106 0.5545 0.9519 0.168 Uiso 1 1 calc R U . . .
C25 C 0.646(3) 0.6779(19) 0.697(3) 0.067(9) Uani 0.53(4) 1 d D U P B 1
H25A H 0.5996 0.7256 0.7408 0.081 Uiso 0.53(4) 1 calc R U P B 1
H25B H 0.7250 0.6577 0.7536 0.081 Uiso 0.53(4) 1 calc R U P B 1
C26 C 0.684(3) 0.730(2) 0.592(3) 0.065(9) Uani 0.53(4) 1 d D U P B 1
H26A H 0.7375 0.7882 0.6205 0.098 Uiso 0.53(4) 1 calc R U P B 1
H26B H 0.7328 0.6846 0.5491 0.098 Uiso 0.53(4) 1 calc R U P B 1
H26C H 0.6071 0.7526 0.5362 0.098 Uiso 0.53(4) 1 calc R U P B 1
C25A C 0.551(3) 0.6902(18) 0.634(3) 0.059(8) Uani 0.47(4) 1 d D U P B 2
H25C H 0.4913 0.7245 0.6792 0.071 Uiso 0.47(4) 1 calc R U P B 2
H25D H 0.5192 0.6995 0.5460 0.071 Uiso 0.47(4) 1 calc R U P B 2
C26A C 0.684(3) 0.730(3) 0.670(4) 0.077(13) Uani 0.47(4) 1 d D U P B 2
H26D H 0.6844 0.8013 0.6514 0.116 Uiso 0.47(4) 1 calc R U P B 2
H26E H 0.7132 0.7195 0.7566 0.116 Uiso 0.47(4) 1 calc R U P B 2
H26F H 0.7409 0.6947 0.6243 0.116 Uiso 0.47(4) 1 calc R U P B 2
C21B C 0.438(2) 0.6211(19) 0.590(3) 0.077(11) Uani 0.53(4) 1 d D . P B 1
H21A H 0.4560 0.6819 0.5462 0.092 Uiso 0.53(4) 1 calc R U P B 1
H21B H 0.3778 0.6394 0.6445 0.092 Uiso 0.53(4) 1 calc R U P B 1
C21A C 0.417(2) 0.543(3) 0.634(2) 0.062(11) Uani 0.47(4) 1 d D . P B 2
H21C H 0.4130 0.4749 0.6662 0.074 Uiso 0.47(4) 1 calc R U P B 2
H21D H 0.3602 0.5866 0.6719 0.074 Uiso 0.47(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 1.990(12) . ?
Zn1 O2 2.028(8) . ?
Zn1 O1 2.081(8) . ?
Zn1 N1 2.091(10) . ?
Zn1 N2 2.221(11) . ?
Zn2 N8 1.990(12) . ?
Zn2 O1 2.044(8) . ?
Zn2 O2 2.079(8) . ?
Zn2 N6 2.094(11) . ?
Zn2 N7 2.227(11) . ?
O1 C1 1.312(15) . ?
O2 C14 1.317(15) . ?
N1 C7 1.267(17) . ?
N1 C8 1.444(18) . ?
N2 C12 1.442(18) . ?
N2 C9 1.481(18) . ?
N2 C10 1.531(19) . ?
N3 N4 1.152(16) . ?
N4 N5 1.153(19) . ?
N6 C20 1.235(19) . ?
N6 C22 1.473(18) . ?
N7 C23 1.43(2) . ?
N7 C25A 1.44(2) . ?
N7 C21B 1.47(2) . ?
N7 C25 1.53(2) . ?
N7 C21A 1.56(2) . ?
N8 N9 1.151(17) . ?
N9 N10 1.158(18) . ?
C1 C2 1.400(18) . ?
C1 C6 1.417(18) . ?
C2 C3 1.379(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.432(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.447(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.49(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.53(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.52(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.42(2) . ?
C14 C19 1.42(2) . ?
C15 C16 1.36(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.39(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.34(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.41(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.45(2) . ?
C20 H20 0.9300 . ?
C22 C21A 1.48(2) . ?
C22 C21B 1.51(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.52(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.47(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25A C26A 1.46(3) . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 O2 107.8(5) . . ?
N3 Zn1 O1 110.1(4) . . ?
O2 Zn1 O1 76.1(3) . . ?
N3 Zn1 N1 100.6(5) . . ?
O2 Zn1 N1 149.9(4) . . ?
O1 Zn1 N1 85.1(4) . . ?
N3 Zn1 N2 108.2(5) . . ?
O2 Zn1 N2 101.3(4) . . ?
O1 Zn1 N2 140.5(4) . . ?
N1 Zn1 N2 78.6(4) . . ?
N8 Zn2 O1 109.5(5) . . ?
N8 Zn2 O2 111.3(4) . . ?
O1 Zn2 O2 75.8(3) . . ?
N8 Zn2 N6 100.2(5) . . ?
O1 Zn2 N6 148.3(4) . . ?
O2 Zn2 N6 83.3(4) . . ?
N8 Zn2 N7 106.7(5) . . ?
O1 Zn2 N7 100.9(4) . . ?
O2 Zn2 N7 140.6(4) . . ?
N6 Zn2 N7 80.4(5) . . ?
C1 O1 Zn2 132.1(7) . . ?
C1 O1 Zn1 125.2(7) . . ?
Zn2 O1 Zn1 102.6(4) . . ?
C14 O2 Zn1 131.7(8) . . ?
C14 O2 Zn2 125.0(8) . . ?
Zn1 O2 Zn2 103.2(3) . . ?
C7 N1 C8 120.2(12) . . ?
C7 N1 Zn1 124.9(9) . . ?
C8 N1 Zn1 114.2(9) . . ?
C12 N2 C9 110.5(12) . . ?
C12 N2 C10 114.0(13) . . ?
C9 N2 C10 107.3(12) . . ?
C12 N2 Zn1 113.8(9) . . ?
C9 N2 Zn1 97.6(8) . . ?
C10 N2 Zn1 112.3(8) . . ?
N4 N3 Zn1 129.3(10) . . ?
N3 N4 N5 175.7(17) . . ?
C20 N6 C22 119.8(13) . . ?
C20 N6 Zn2 128.5(11) . . ?
C22 N6 Zn2 111.6(9) . . ?
C23 N7 C25A 124.2(17) . . ?
C23 N7 C21B 127.4(17) . . ?
C23 N7 C25 95.3(16) . . ?
C21B N7 C25 105.6(17) . . ?
C23 N7 C21A 92.8(15) . . ?
C25A N7 C21A 105(2) . . ?
C23 N7 Zn2 110.1(9) . . ?
C25A N7 Zn2 118.2(13) . . ?
C21B N7 Zn2 107.4(13) . . ?
C25 N7 Zn2 109.5(13) . . ?
C21A N7 Zn2 99.5(14) . . ?
N9 N8 Zn2 138.5(11) . . ?
N8 N9 N10 177.5(17) . . ?
O1 C1 C2 122.4(11) . . ?
O1 C1 C6 122.0(11) . . ?
C2 C1 C6 115.6(12) . . ?
C3 C2 C1 122.9(14) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 121.1(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.0(14) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.6(15) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 119.7(13) . . ?
C1 C6 C7 123.7(11) . . ?
C5 C6 C7 116.5(13) . . ?
N1 C7 C6 126.7(12) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
N1 C8 C9 108.6(13) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
N2 C9 C8 112.5(12) . . ?
N2 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 N2 115.2(14) . . ?
C11 C10 H10A 108.5 . . ?
N2 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
N2 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 114.6(16) . . ?
N2 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C15 121.6(13) . . ?
O2 C14 C19 122.4(13) . . ?
C15 C14 C19 115.9(12) . . ?
C16 C15 C14 122.9(15) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 120.1(18) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.8(15) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 123.1(17) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C18 C19 C14 119.0(15) . . ?
C18 C19 C20 119.1(14) . . ?
C14 C19 C20 121.9(12) . . ?
N6 C20 C19 126.2(14) . . ?
N6 C20 H20 116.9 . . ?
C19 C20 H20 116.9 . . ?
N6 C22 C21A 114.1(16) . . ?
N6 C22 C21B 108.7(16) . . ?
N6 C22 H22A 109.9 . . ?
C21B C22 H22A 109.9 . . ?
N6 C22 H22B 109.9 . . ?
C21B C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N7 C23 C24 118.3(15) . . ?
N7 C23 H23A 107.7 . . ?
C24 C23 H23A 107.7 . . ?
N7 C23 H23B 107.7 . . ?
C24 C23 H23B 107.7 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N7 115(2) . . ?
C26 C25 H25A 108.5 . . ?
N7 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
N7 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 C25A C26A 105(3) . . ?
N7 C25A H25C 110.7 . . ?
C26A C25A H25C 110.7 . . ?
N7 C25A H25D 110.7 . . ?
C26A C25A H25D 110.7 . . ?
H25C C25A H25D 108.8 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N7 C21B C22 112.2(17) . . ?
N7 C21B H21A 109.2 . . ?
C22 C21B H21A 109.2 . . ?
N7 C21B H21B 109.2 . . ?
C22 C21B H21B 109.2 . . ?
H21A C21B H21B 107.9 . . ?
C22 C21A N7 108.9(17) . . ?
C22 C21A H21C 109.9 . . ?
N7 C21A H21C 109.9 . . ?
C22 C21A H21D 109.9 . . ?
N7 C21A H21D 109.9 . . ?
H21C C21A H21D 108.3 . . ?

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
Zn2 O1 C1 C2 27.5(16) . . . . ?
Zn1 O1 C1 C2 -149.3(9) . . . . ?
Zn2 O1 C1 C6 -153.2(9) . . . . ?
Zn1 O1 C1 C6 30.0(15) . . . . ?
O1 C1 C2 C3 179.4(12) . . . . ?
C6 C1 C2 C3 0.1(18) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
O1 C1 C6 C5 178.8(12) . . . . ?
C2 C1 C6 C5 -1.8(19) . . . . ?
O1 C1 C6 C7 2(2) . . . . ?
C2 C1 C6 C7 -178.7(12) . . . . ?
C4 C5 C6 C1 3(2) . . . . ?
C4 C5 C6 C7 179.7(16) . . . . ?
C8 N1 C7 C6 -179.2(14) . . . . ?
Zn1 N1 C7 C6 -10(2) . . . . ?
C1 C6 C7 N1 -13(2) . . . . ?
C5 C6 C7 N1 170.1(15) . . . . ?
C7 N1 C8 C9 163.5(14) . . . . ?
Zn1 N1 C8 C9 -7.1(16) . . . . ?
C12 N2 C9 C8 61.9(18) . . . . ?
C10 N2 C9 C8 -173.2(13) . . . . ?
Zn1 N2 C9 C8 -57.0(14) . . . . ?
N1 C8 C9 N2 46.2(18) . . . . ?
C12 N2 C10 C11 56(2) . . . . ?
C9 N2 C10 C11 -66.6(18) . . . . ?
Zn1 N2 C10 C11 -172.7(13) . . . . ?
C9 N2 C12 C13 179.1(16) . . . . ?
C10 N2 C12 C13 58(2) . . . . ?
Zn1 N2 C12 C13 -72.3(18) . . . . ?
Zn1 O2 C14 C15 32.1(19) . . . . ?
Zn2 O2 C14 C15 -144.9(10) . . . . ?
Zn1 O2 C14 C19 -147.0(11) . . . . ?
Zn2 O2 C14 C19 36.0(18) . . . . ?
O2 C14 C15 C16 -176.5(14) . . . . ?
C19 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C14 2(2) . . . . ?
C17 C18 C19 C20 -179.0(15) . . . . ?
O2 C14 C19 C18 175.7(13) . . . . ?
C15 C14 C19 C18 -3(2) . . . . ?
O2 C14 C19 C20 -3(2) . . . . ?
C15 C14 C19 C20 177.7(13) . . . . ?
C22 N6 C20 C19 -177.6(15) . . . . ?
Zn2 N6 C20 C19 -2(2) . . . . ?
C18 C19 C20 N6 165.7(16) . . . . ?
C14 C19 C20 N6 -15(2) . . . . ?
C20 N6 C22 C21A 168.4(19) . . . . ?
Zn2 N6 C22 C21A -8(2) . . . . ?
C20 N6 C22 C21B -142.4(17) . . . . ?
Zn2 N6 C22 C21B 41.0(18) . . . . ?
C25A N7 C23 C24 37(3) . . . . ?
C21B N7 C23 C24 -41(3) . . . . ?
C25 N7 C23 C24 73(2) . . . . ?
C21A N7 C23 C24 -73(2) . . . . ?
Zn2 N7 C23 C24 -173.7(17) . . . . ?
C23 N7 C25 C26 165(3) . . . . ?
C21B N7 C25 C26 -64(3) . . . . ?
Zn2 N7 C25 C26 51(3) . . . . ?
C23 N7 C25A C26A 73(3) . . . . ?
C21A N7 C25A C26A 177(2) . . . . ?
Zn2 N7 C25A C26A -74(3) . . . . ?
C23 N7 C21B C22 -100(3) . . . . ?
C25 N7 C21B C22 150(2) . . . . ?
Zn2 N7 C21B C22 33(2) . . . . ?
N6 C22 C21B N7 -50(3) . . . . ?
N6 C22 C21A N7 43(3) . . . . ?
C23 N7 C21A C22 -163(2) . . . . ?
C25A N7 C21A C22 70(3) . . . . ?
Zn2 N7 C21A C22 -53(2) . . . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1914671'
loop_
_audit_author_name
_audit_author_address
'Shaikh M Mobin'
;Associate Professor
India
;
_audit_update_record             
;
2020-10-07 deposited with the CCDC.	2020-10-20 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C30 H46 N16 O4 Zn3, 1[CH4O]'
_chemical_formula_sum            'C31 H50 N16 O5 Zn3 '
_chemical_formula_weight         923.034
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.8942(2)
_cell_length_b                   12.7087(1)
_cell_length_c                   22.4115(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.455(1)
_cell_angle_gamma                90
_cell_volume                     4241.56(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1680
_cell_measurement_theta_min      3.4820
_exptl_absorpt_coefficient_mu    2.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             1898.302
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9890
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28556
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9890
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         71.36
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9890
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000    0.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   42.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   66.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00  138.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega   51.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
  6 omega   43.00   82.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  102.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   57.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   93.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  170.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000    0.0000 131

#__ type_ start__ end____ width___ exp.time_
 12 omega   86.00  162.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega   63.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 14 omega   35.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00  146.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
 19 omega   42.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -37.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega    5.00   59.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
 21 omega    4.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 22 omega   30.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
 23 omega   13.00   46.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   -7.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 25 omega   24.00   60.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 26 omega  -69.00   12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0834593000
_diffrn_orient_matrix_UB_12      -0.0573826000
_diffrn_orient_matrix_UB_13      -0.0036651000
_diffrn_orient_matrix_UB_21      0.0424812000
_diffrn_orient_matrix_UB_22      0.1066926000
_diffrn_orient_matrix_UB_23      -0.0059230000
_diffrn_orient_matrix_UB_31      0.0439095000
_diffrn_orient_matrix_UB_32      0.0056893000
_diffrn_orient_matrix_UB_33      0.0730010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -19
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -12
_reflns_number_gt                7716
_reflns_number_total             8157
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4283
_refine_diff_density_min         -0.4593
_refine_diff_density_rms         0.0495
_refine_ls_d_res_high            0.8136
_refine_ls_d_res_low             10.8725
_refine_ls_goodness_of_fit_ref   1.0445
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.0445
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+1.6387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0889
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C10(H10a,H10b), C23(H23a,H23b), C25(H25a,H25b)
2.b Me refined with riding coordinates:
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C14(H14a,H14b,
 H14c), C15(H15a,H15b,H15c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c), C28(H28a,
 H28b,H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C18(H18), C19(H19), C20(H20), C22(H22)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Zn1 Zn 0.434191(16) 0.651128(19) 0.865605(11) 0.03925(8) Uani 1.000000 .
Zn2 Zn 0.486570(18) 0.59335(2) 0.743900(11) 0.04353(8) Uani 1.000000 .
Zn3 Zn 0.497408(17) 0.67323(2) 0.610499(11) 0.04238(8) Uani 1.000000 .
O1 O 0.53459(9) 0.58705(11) 0.83901(6) 0.0436(3) Uani 1.000000 .
O2 O 0.61759(11) 0.49814(14) 0.77239(7) 0.0616(4) Uani 1.000000 .
O3 O 0.44677(10) 0.55698(11) 0.65151(6) 0.0492(3) Uani 1.000000 .
O4 O 0.42632(13) 0.42700(13) 0.73396(7) 0.0643(4) Uani 1.000000 .
N1 N 0.44576(12) 0.81427(13) 0.88238(8) 0.0479(4) Uani 1.000000 .
N2 N 0.52371(11) 0.62473(12) 0.95898(7) 0.0401(3) Uani 1.000000 .
N3 N 0.42705(14) 0.81368(15) 0.57594(9) 0.0576(4) Uani 1.000000 .
N4 N 0.42663(11) 0.59846(13) 0.52434(7) 0.0438(3) Uani 1.000000 .
N5 N 0.38020(12) 0.65636(16) 0.76353(8) 0.0533(4) Uani 1.000000 .
N6 N 0.30396(13) 0.66335(18) 0.72900(9) 0.0623(5) Uani 1.000000 .
N7 N 0.23195(18) 0.6731(3) 0.69652(14) 0.1222(13) Uani 1.000000 .
N8 N 0.33041(14) 0.5854(2) 0.88150(10) 0.0674(6) Uani 1.000000 .
N9 N 0.26985(14) 0.54024(19) 0.84767(10) 0.0677(5) Uani 1.000000 .
N10 N 0.2080(3) 0.4960(4) 0.81626(19) 0.1593(19) Uani 1.000000 .
N11 N 0.54234(12) 0.71493(15) 0.71050(8) 0.0523(4) Uani 1.000000 .
N12 N 0.61052(15) 0.7593(2) 0.73847(9) 0.0718(6) Uani 1.000000 .
N13 N 0.6741(3) 0.8037(4) 0.76408(16) 0.156(2) Uani 1.000000 .
N14 N 0.61495(15) 0.6915(2) 0.59848(11) 0.0750(6) Uani 1.000000 .
N15 N 0.68351(16) 0.6559(2) 0.62313(12) 0.0786(7) Uani 1.000000 .
N16 N 0.7549(2) 0.6237(4) 0.6438(2) 0.1641(19) Uani 1.000000 .
C1 C 0.60609(12) 0.53000(14) 0.87122(9) 0.0384(4) Uani 1.000000 .
C2 C 0.65309(13) 0.47932(16) 0.83666(10) 0.0473(4) Uani 1.000000 .
C3 C 0.72752(16) 0.41791(18) 0.86653(12) 0.0582(5) Uani 1.000000 .
H3 H 0.75772(16) 0.38493(18) 0.84287(12) 0.0698(6) Uiso 1.000000 R
C4 C 0.75701(16) 0.40572(19) 0.93231(12) 0.0617(6) Uani 1.000000 .
H4 H 0.80689(16) 0.36406(19) 0.95276(12) 0.0740(7) Uiso 1.000000 R
C5 C 0.71283(14) 0.45485(17) 0.96693(10) 0.0516(5) Uani 1.000000 .
H5 H 0.73344(14) 0.44655(17) 1.01093(10) 0.0619(6) Uiso 1.000000 R
C6 C 0.63665(12) 0.51784(14) 0.93733(9) 0.0401(4) Uani 1.000000 .
C7 C 0.59470(13) 0.56822(14) 0.97767(8) 0.0410(4) Uani 1.000000 .
H7 H 0.62197(13) 0.55857(14) 1.02136(8) 0.0492(5) Uiso 1.000000 R
C8 C 0.49250(16) 0.67257(16) 1.00695(9) 0.0487(5) Uani 1.000000 .
H8a H 0.52763(16) 0.64514(16) 1.04861(9) 0.0584(5) Uiso 1.000000 R
H8b H 0.43029(16) 0.65324(16) 0.99817(9) 0.0584(5) Uiso 1.000000 R
C9 C 0.50046(16) 0.79259(17) 1.00781(10) 0.0513(5) Uani 1.000000 .
C10 C 0.43949(16) 0.84371(16) 0.94543(10) 0.0537(5) Uani 1.000000 .
H10a H 0.37798(16) 0.83100(16) 0.94247(10) 0.0644(6) Uiso 1.000000 R
H10b H 0.44909(16) 0.91908(16) 0.95023(10) 0.0644(6) Uiso 1.000000 R
C11 C 0.6540(3) 0.4444(3) 0.73143(14) 0.1107(14) Uani 1.000000 .
H11a H 0.6226(3) 0.4654(3) 0.68819(14) 0.166(2) Uiso 1.000000 R
H11b H 0.7165(3) 0.4616(3) 0.74301(14) 0.166(2) Uiso 1.000000 R
H11c H 0.6475(3) 0.3699(3) 0.73540(14) 0.166(2) Uiso 1.000000 R
C12 C 0.59917(19) 0.8263(2) 1.02884(13) 0.0708(7) Uani 1.000000 .
H12a H 0.60279(19) 0.9017(2) 1.02909(13) 0.1062(10) Uiso 1.000000 R
H12b H 0.63083(19) 0.7999(2) 1.07087(13) 0.1062(10) Uiso 1.000000 R
H12c H 0.62571(19) 0.7983(2) 0.99974(13) 0.1062(10) Uiso 1.000000 R
C13 C 0.4617(2) 0.8308(2) 1.05825(13) 0.0798(8) Uani 1.000000 .
H13a H 0.4649(2) 0.9062(2) 1.06093(13) 0.1196(13) Uiso 1.000000 R
H13b H 0.4002(2) 0.8089(2) 1.04632(13) 0.1196(13) Uiso 1.000000 R
H13c H 0.4958(2) 0.8011(2) 1.09890(13) 0.1196(13) Uiso 1.000000 R
C14 C 0.53199(19) 0.8469(2) 0.87575(13) 0.0680(7) Uani 1.000000 .
H14a H 0.58082(19) 0.8106(2) 0.90682(13) 0.1021(10) Uiso 1.000000 R
H14b H 0.53097(19) 0.8297(2) 0.83380(13) 0.1021(10) Uiso 1.000000 R
H14c H 0.53980(19) 0.9214(2) 0.88237(13) 0.1021(10) Uiso 1.000000 R
C15 C 0.3721(2) 0.8721(2) 0.83353(13) 0.0773(8) Uani 1.000000 .
H15a H 0.3155(2) 0.8525(2) 0.83673(13) 0.1160(12) Uiso 1.000000 R
H15b H 0.3811(2) 0.9465(2) 0.84044(13) 0.1160(12) Uiso 1.000000 R
H15c H 0.3723(2) 0.8547(2) 0.79188(13) 0.1160(12) Uiso 1.000000 R
C16 C 0.40423(12) 0.46797(15) 0.62839(9) 0.0424(4) Uani 1.000000 .
C17 C 0.39239(15) 0.39452(17) 0.67177(10) 0.0508(5) Uani 1.000000 .
C18 C 0.35002(18) 0.3001(2) 0.65144(12) 0.0656(6) Uani 1.000000 .
H18 H 0.34364(18) 0.2518(2) 0.68072(12) 0.0787(8) Uiso 1.000000 R
C19 C 0.3166(2) 0.2775(2) 0.58645(14) 0.0770(8) Uani 1.000000 .
H19 H 0.2875(2) 0.2139(2) 0.57227(14) 0.0924(10) Uiso 1.000000 R
C20 C 0.32654(18) 0.3482(2) 0.54368(12) 0.0646(6) Uani 1.000000 .
H20 H 0.30317(18) 0.3325(2) 0.50045(12) 0.0775(8) Uiso 1.000000 R
C21 C 0.37121(13) 0.44415(17) 0.56343(9) 0.0462(4) Uani 1.000000 .
C22 C 0.38316(13) 0.51235(17) 0.51531(9) 0.0480(4) Uani 1.000000 .
H22 H 0.35615(13) 0.49091(17) 0.47324(9) 0.0576(5) Uiso 1.000000 R
C23 C 0.43175(15) 0.65417(18) 0.46843(10) 0.0525(5) Uani 1.000000 .
H23a H 0.40851(15) 0.60888(18) 0.43144(10) 0.0630(6) Uiso 1.000000 R
H23b H 0.49420(15) 0.66887(18) 0.47486(10) 0.0630(6) Uiso 1.000000 R
C24 C 0.37923(17) 0.7573(2) 0.45530(10) 0.0595(5) Uani 1.000000 .
C25 C 0.41846(19) 0.83834(19) 0.50905(11) 0.0633(6) Uani 1.000000 .
H25a H 0.47794(19) 0.85651(19) 0.50949(11) 0.0759(7) Uiso 1.000000 R
H25b H 0.38210(19) 0.90142(19) 0.49685(11) 0.0759(7) Uiso 1.000000 R
C26 C 0.4128(3) 0.3640(3) 0.78210(13) 0.0882(10) Uani 1.000000 .
H26a H 0.4404(3) 0.3972(3) 0.82276(13) 0.1323(15) Uiso 1.000000 R
H26b H 0.3496(3) 0.3562(3) 0.77358(13) 0.1323(15) Uiso 1.000000 R
H26c H 0.4393(3) 0.2960(3) 0.78252(13) 0.1323(15) Uiso 1.000000 R
C27 C 0.27916(18) 0.7363(3) 0.43765(14) 0.0822(8) Uani 1.000000 .
H27a H 0.24716(18) 0.8019(3) 0.42956(14) 0.1232(13) Uiso 1.000000 R
H27b H 0.25854(18) 0.6932(3) 0.40013(14) 0.1232(13) Uiso 1.000000 R
H27c H 0.26868(18) 0.7005(3) 0.47214(14) 0.1232(13) Uiso 1.000000 R
C28 C 0.3947(3) 0.8077(3) 0.39715(14) 0.0919(10) Uani 1.000000 .
H28a H 0.4575(3) 0.8216(3) 0.40736(14) 0.1379(15) Uiso 1.000000 R
H28b H 0.3743(3) 0.7603(3) 0.36159(14) 0.1379(15) Uiso 1.000000 R
H28c H 0.3617(3) 0.8725(3) 0.38640(14) 0.1379(15) Uiso 1.000000 R
C29 C 0.3387(2) 0.8049(3) 0.58460(15) 0.0862(9) Uani 1.000000 .
H29a H 0.3481(2) 0.7890(3) 0.62833(15) 0.1294(14) Uiso 1.000000 R
H29b H 0.3069(2) 0.8702(3) 0.57317(15) 0.1294(14) Uiso 1.000000 R
H29c H 0.3042(2) 0.7496(3) 0.55790(15) 0.1294(14) Uiso 1.000000 R
C30 C 0.4759(3) 0.9045(2) 0.61490(15) 0.0974(12) Uani 1.000000 .
H30a H 0.5334(3) 0.9120(2) 0.61018(15) 0.1461(17) Uiso 1.000000 R
H30b H 0.4415(3) 0.9676(2) 0.60073(15) 0.1461(17) Uiso 1.000000 R
H30c H 0.4843(3) 0.8923(2) 0.65888(15) 0.1461(17) Uiso 1.000000 R


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 2.0566(12) . ?
Zn1 N1 2.1037(17) . ?
Zn1 N2 2.1059(15) . ?
Zn1 N5 2.1454(17) . ?
Zn1 N8 1.989(2) . ?
Zn2 O1 1.9989(12) . ?
Zn2 O2 2.2977(15) . ?
Zn2 O3 1.9965(13) . ?
Zn2 O4 2.2994(16) . ?
Zn2 N5 2.0525(18) . ?
Zn2 N11 2.0487(17) . ?
Zn3 O3 2.0474(13) . ?
Zn3 N3 2.1051(19) . ?
Zn3 N4 2.0925(16) . ?
Zn3 N11 2.1668(17) . ?
Zn3 N14 1.992(2) . ?
O1 C1 1.328(2) . ?
O2 C2 1.372(3) . ?
O2 C11 1.420(3) . ?
O3 C16 1.327(2) . ?
O4 C17 1.371(3) . ?
O4 C26 1.419(3) . ?
N1 C10 1.498(3) . ?
N1 C14 1.488(3) . ?
N1 C15 1.488(3) . ?
N2 C7 1.278(2) . ?
N2 C8 1.464(2) . ?
N3 C25 1.490(3) . ?
N3 C29 1.487(4) . ?
N3 C30 1.491(3) . ?
N4 C22 1.272(3) . ?
N4 C23 1.466(3) . ?
N5 N6 1.192(3) . ?
N6 N7 1.128(3) . ?
N8 N9 1.149(3) . ?
N9 N10 1.137(4) . ?
N11 N12 1.188(3) . ?
N12 N13 1.124(3) . ?
N14 N15 1.130(3) . ?
N15 N16 1.141(4) . ?
C1 C2 1.406(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(3) . ?
C6 C7 1.447(3) . ?
C7 H7 0.9300 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.530(3) . ?
C9 C10 1.539(3) . ?
C9 C12 1.533(4) . ?
C9 C13 1.543(3) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 C17 1.407(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.373(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.403(3) . ?
C21 C22 1.447(3) . ?
C22 H22 0.9300 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C23 C24 1.526(3) . ?
C24 C25 1.541(4) . ?
C24 C27 1.522(4) . ?
C24 C28 1.547(3) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 O1 114.44(6) . . ?
N2 Zn1 O1 84.36(5) . . ?
N2 Zn1 N1 89.59(6) . . ?
N5 Zn1 O1 76.41(6) . . ?
N5 Zn1 N1 97.90(7) . . ?
N5 Zn1 N2 160.76(6) . . ?
N8 Zn1 O1 131.42(8) . . ?
N8 Zn1 N1 114.09(9) . . ?
N8 Zn1 N2 94.00(7) . . ?
N8 Zn1 N5 98.99(8) . . ?
O2 Zn2 O1 73.22(5) . . ?
O3 Zn2 O1 164.00(6) . . ?
O3 Zn2 O2 95.40(6) . . ?
O4 Zn2 O1 93.29(6) . . ?
O4 Zn2 O2 81.32(7) . . ?
O4 Zn2 O3 73.53(5) . . ?
N5 Zn2 O1 79.82(6) . . ?
N5 Zn2 O2 151.69(6) . . ?
N5 Zn2 O3 109.05(6) . . ?
N5 Zn2 O4 91.89(8) . . ?
N11 Zn2 O1 111.54(6) . . ?
N11 Zn2 O2 91.88(7) . . ?
N11 Zn2 O3 79.42(6) . . ?
N11 Zn2 O4 151.25(6) . . ?
N11 Zn2 N5 106.15(8) . . ?
N3 Zn3 O3 122.37(7) . . ?
N4 Zn3 O3 85.28(6) . . ?
N4 Zn3 N3 90.02(7) . . ?
N11 Zn3 O3 75.61(6) . . ?
N11 Zn3 N3 96.54(7) . . ?
N11 Zn3 N4 160.41(6) . . ?
N14 Zn3 O3 132.77(9) . . ?
N14 Zn3 N3 104.73(10) . . ?
N14 Zn3 N4 98.93(8) . . ?
N14 Zn3 N11 97.22(8) . . ?
Zn2 O1 Zn1 104.32(6) . . ?
C1 O1 Zn1 131.43(11) . . ?
C1 O1 Zn2 122.45(11) . . ?
C2 O2 Zn2 112.57(11) . . ?
C11 O2 Zn2 127.48(17) . . ?
C11 O2 C2 118.94(19) . . ?
Zn3 O3 Zn2 105.47(6) . . ?
C16 O3 Zn2 122.40(12) . . ?
C16 O3 Zn3 131.80(12) . . ?
C17 O4 Zn2 112.20(12) . . ?
C26 O4 Zn2 127.87(15) . . ?
C26 O4 C17 119.53(19) . . ?
C10 N1 Zn1 112.59(12) . . ?
C14 N1 Zn1 106.43(14) . . ?
C14 N1 C10 113.06(18) . . ?
C15 N1 Zn1 110.99(16) . . ?
C15 N1 C10 106.04(18) . . ?
C15 N1 C14 107.7(2) . . ?
C7 N2 Zn1 128.88(13) . . ?
C8 N2 Zn1 112.26(12) . . ?
C8 N2 C7 118.64(16) . . ?
C25 N3 Zn3 113.49(14) . . ?
C29 N3 Zn3 107.00(17) . . ?
C29 N3 C25 112.9(2) . . ?
C30 N3 Zn3 109.86(17) . . ?
C30 N3 C25 105.8(2) . . ?
C30 N3 C29 107.7(2) . . ?
C22 N4 Zn3 128.64(14) . . ?
C23 N4 Zn3 113.39(13) . . ?
C23 N4 C22 117.96(17) . . ?
Zn2 N5 Zn1 99.43(7) . . ?
N6 N5 Zn1 129.19(15) . . ?
N6 N5 Zn2 128.09(16) . . ?
N7 N6 N5 178.0(3) . . ?
N9 N8 Zn1 130.35(17) . . ?
N10 N9 N8 176.8(3) . . ?
Zn3 N11 Zn2 99.51(7) . . ?
N12 N11 Zn2 126.63(16) . . ?
N12 N11 Zn3 124.91(15) . . ?
N13 N12 N11 178.2(4) . . ?
N15 N14 Zn3 132.6(2) . . ?
N16 N15 N14 173.9(4) . . ?
C2 C1 O1 117.97(16) . . ?
C6 C1 O1 123.43(16) . . ?
C6 C1 C2 118.60(17) . . ?
C1 C2 O2 113.31(17) . . ?
C3 C2 O2 125.20(19) . . ?
C3 C2 C1 121.49(19) . . ?
H3 C3 C2 120.28(13) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.28(12) . . ?
H4 C4 C3 119.95(12) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.95(13) . . ?
H5 C5 C4 119.33(13) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.33(12) . . ?
C5 C6 C1 119.03(18) . . ?
C7 C6 C1 123.26(16) . . ?
C7 C6 C5 117.71(17) . . ?
C6 C7 N2 126.20(16) . . ?
H7 C7 N2 116.90(10) . . ?
H7 C7 C6 116.90(10) . . ?
H8a C8 N2 109.20(10) . . ?
H8b C8 N2 109.20(11) . . ?
H8b C8 H8a 107.9 . . ?
C9 C8 N2 112.05(16) . . ?
C9 C8 H8a 109.20(12) . . ?
C9 C8 H8b 109.20(13) . . ?
C10 C9 C8 112.73(18) . . ?
C12 C9 C8 110.7(2) . . ?
C12 C9 C10 114.4(2) . . ?
C13 C9 C8 105.70(19) . . ?
C13 C9 C10 104.3(2) . . ?
C13 C9 C12 108.3(2) . . ?
C9 C10 N1 121.53(17) . . ?
H10a C10 N1 106.95(12) . . ?
H10a C10 C9 106.95(12) . . ?
H10b C10 N1 106.95(10) . . ?
H10b C10 C9 106.95(11) . . ?
H10b C10 H10a 106.7 . . ?
H11a C11 O2 109.5 . . ?
H11b C11 O2 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 O2 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H13a C13 C9 109.5 . . ?
H13b C13 C9 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C9 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 N1 109.5 . . ?
H14b C14 N1 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N1 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 N1 109.5 . . ?
H15b C15 N1 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 N1 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C17 C16 O3 117.96(17) . . ?
C21 C16 O3 123.10(18) . . ?
C21 C16 C17 118.94(18) . . ?
C16 C17 O4 113.75(17) . . ?
C18 C17 O4 125.0(2) . . ?
C18 C17 C16 121.2(2) . . ?
H18 C18 C17 120.31(14) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.31(14) . . ?
H19 C19 C18 119.91(14) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.91(14) . . ?
H20 C20 C19 119.28(14) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.28(14) . . ?
C20 C21 C16 118.8(2) . . ?
C22 C21 C16 123.19(18) . . ?
C22 C21 C20 118.00(19) . . ?
C21 C22 N4 127.03(18) . . ?
H22 C22 N4 116.48(11) . . ?
H22 C22 C21 116.48(11) . . ?
H23a C23 N4 109.00(11) . . ?
H23b C23 N4 109.00(11) . . ?
H23b C23 H23a 107.8 . . ?
C24 C23 N4 112.93(17) . . ?
C24 C23 H23a 109.00(12) . . ?
C24 C23 H23b 109.00(13) . . ?
C25 C24 C23 112.25(19) . . ?
C27 C24 C23 110.5(2) . . ?
C27 C24 C25 114.9(2) . . ?
C28 C24 C23 106.3(2) . . ?
C28 C24 C25 104.0(2) . . ?
C28 C24 C27 108.2(2) . . ?
C24 C25 N3 121.0(2) . . ?
H25a C25 N3 107.07(14) . . ?
H25a C25 C24 107.07(14) . . ?
H25b C25 N3 107.07(12) . . ?
H25b C25 C24 107.07(13) . . ?
H25b C25 H25a 106.8 . . ?
H26a C26 O4 109.5 . . ?
H26b C26 O4 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 O4 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C24 109.5 . . ?
H28b C28 C24 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C24 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29a C29 N3 109.5 . . ?
H29b C29 N3 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 N3 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 N3 109.5 . . ?
H30b C30 N3 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 N3 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 167.33(17) . . . . ?
Zn1 O1 C1 C6 -12.61(17) . . . . ?
Zn1 N1 C10 C9 53.63(15) . . . . ?
Zn1 N2 C7 C6 7.93(19) . . . . ?
Zn1 N2 C8 C9 -72.05(14) . . . . ?
Zn2 O1 C1 C2 5.11(16) . . . . ?
Zn2 O1 C1 C6 -174.83(13) . . . . ?
Zn2 O2 C2 C1 -5.28(14) . . . . ?
Zn2 O2 C2 C3 175.05(16) . . . . ?
Zn2 O3 C16 C17 -4.12(17) . . . . ?
Zn2 O3 C16 C21 176.05(14) . . . . ?
Zn2 O4 C17 C16 1.82(15) . . . . ?
Zn2 O4 C17 C18 -177.93(17) . . . . ?
Zn3 O3 C16 C17 168.32(18) . . . . ?
Zn3 O3 C16 C21 -11.50(19) . . . . ?
Zn3 N3 C25 C24 53.56(17) . . . . ?
Zn3 N4 C22 C21 0.6(2) . . . . ?
Zn3 N4 C23 C24 -70.28(15) . . . . ?
O1 C1 C2 O2 0.88(19) . . . . ?
O1 C1 C2 C3 -179.43(19) . . . . ?
O1 C1 C6 C5 179.47(19) . . . . ?
O1 C1 C6 C7 -1.5(2) . . . . ?
O2 C2 C1 C6 -179.18(17) . . . . ?
O2 C2 C3 C4 179.6(2) . . . . ?
O3 C16 C17 O4 1.1(2) . . . . ?
O3 C16 C17 C18 -179.2(2) . . . . ?
O3 C16 C21 C20 -179.5(2) . . . . ?
O3 C16 C21 C22 2.4(2) . . . . ?
O4 C17 C16 C21 -179.11(18) . . . . ?
O4 C17 C18 C19 178.6(3) . . . . ?
N1 C10 C9 C8 -56.8(2) . . . . ?
N1 C10 C9 C12 70.8(2) . . . . ?
N1 C10 C9 C13 -171.0(2) . . . . ?
N2 C7 C6 C1 3.6(2) . . . . ?
N2 C7 C6 C5 -177.4(2) . . . . ?
N2 C8 C9 C10 64.4(2) . . . . ?
N2 C8 C9 C12 -65.2(2) . . . . ?
N2 C8 C9 C13 177.7(2) . . . . ?
N3 C25 C24 C23 -57.9(3) . . . . ?
N3 C25 C24 C27 69.5(3) . . . . ?
N3 C25 C24 C28 -172.4(3) . . . . ?
N4 C22 C21 C16 3.0(3) . . . . ?
N4 C22 C21 C20 -175.1(2) . . . . ?
N4 C23 C24 C25 64.7(2) . . . . ?
N4 C23 C24 C27 -65.0(2) . . . . ?
N4 C23 C24 C28 177.8(2) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C6 C5 C4 -0.0(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 -179.1(2) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C16 C21 C20 C19 -1.5(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 176.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.041 0.399 0.255 91.7 16.5 methanol
2 -0.041 0.601 0.745 91.7 16.5 methanol
3 0.183 0.506 0.455 14.7 0.0 ?
4 0.317 0.006 0.045 14.7 0.0 ?
5 0.459 0.899 0.245 91.7 16.5 methanol
6 0.541 0.101 0.755 91.7 16.5 methanol
7 0.683 -0.006 0.955 14.7 0.0 ?
8 0.817 0.494 0.545 14.7 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
