# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1C6H6
_database_code_depnum_ccdc_archive 'CCDC 1855275'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_audit_creation_date             2018-06-30
_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         '0.25(C144 H128 N24 O24 Zn8), 2(C6 H6)'
_chemical_formula_sum            'C48 H44 N6 O6 Zn2'
_chemical_formula_weight         931.63
_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           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
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'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   17.2385(11)
_cell_length_b                   22.5360(14)
_cell_length_c                   23.4694(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9117.6(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3705
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.689
_cell_measurement_theta_min      2.286
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_correction_T_min  0.7325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17687
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3430
_reflns_number_total             4469
_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       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_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         1.059
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4469
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.073
_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)+(0.0696P)²+40.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.36 with sigma of 0.001
 C26-C25
 1.36 with sigma of 0.001
 C27-C26
 1.36 with sigma of 0.001
 C27-C26_$1
 1.36 with sigma of 0.001
 C26_$1-C25_$1
 1.36 with sigma of 0.001
 C25_$1-C24
 1.36 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(C24) = Uanis(C25) = Uanis(C26)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C17(H17), C18(H18), C23(H23),
 C22(H22), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_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 0.60098(2) 0.72890(2) 0.86697(2) 0.02250(16) Uani 1 1 d . . . . .
N1 N 0.76471(19) 0.29412(14) 0.91111(16) 0.0328(8) Uani 1 1 d . . . . .
H1 H 0.7439 0.2600 0.9209 0.039 Uiso 1 1 calc R . . . .
N2 N 0.8353(2) 0.30018(14) 0.88637(16) 0.0302(8) Uani 1 1 d . . . . .
N3 N 0.53860(18) 0.74203(14) 0.79788(13) 0.0241(7) Uani 1 1 d . . . . .
O1 O 0.65926(18) 0.65638(12) 0.85954(13) 0.0361(7) Uani 1 1 d . . . . .
O2 O 0.7590(2) 0.67598(13) 0.91702(17) 0.0505(9) Uani 1 1 d . . . . .
O3 O 0.54154(18) 0.78786(12) 0.43670(12) 0.0331(7) Uani 1 1 d . . . . .
C1 C 0.7177(2) 0.64165(17) 0.8895(2) 0.0309(9) Uani 1 1 d . . . . .
C2 C 0.7358(2) 0.57592(17) 0.8909(2) 0.0308(9) Uani 1 1 d . . . . .
C3 C 0.6938(3) 0.53705(19) 0.8578(2) 0.0402(11) Uani 1 1 d . . . . .
H3 H 0.6541 0.5516 0.8334 0.048 Uiso 1 1 calc R . . . .
C4 C 0.7093(3) 0.47661(19) 0.8600(2) 0.0440(12) Uani 1 1 d . . . . .
H4 H 0.6803 0.4501 0.8368 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7668(2) 0.45432(16) 0.8955(2) 0.0310(9) Uani 1 1 d . . . . .
C6 C 0.8085(3) 0.49418(19) 0.9284(2) 0.0435(12) Uani 1 1 d . . . . .
H6 H 0.8479 0.4800 0.9532 0.052 Uiso 1 1 calc R . . . .
C7 C 0.7936(3) 0.55465(18) 0.9255(2) 0.0432(12) Uani 1 1 d . . . . .
H7 H 0.8236 0.5815 0.9477 0.052 Uiso 1 1 calc R . . . .
C8 C 0.7810(2) 0.38921(18) 0.8982(2) 0.0312(9) Uani 1 1 d . . . . .
C9 C 0.7309(2) 0.34715(17) 0.9187(2) 0.0329(10) Uani 1 1 d . . . . .
C10 C 0.8460(2) 0.35886(17) 0.87877(19) 0.0313(10) Uani 1 1 d . . . . .
C11 C 0.6528(3) 0.3537(2) 0.9463(3) 0.0501(14) Uani 1 1 d . . . . .
H11A H 0.6505 0.3289 0.9805 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.6123 0.3411 0.9195 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.6445 0.3953 0.9568 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.9202(3) 0.38210(19) 0.8537(2) 0.0444(12) Uani 1 1 d . . . . .
H12A H 0.9288 0.3639 0.8163 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.9636 0.3723 0.8790 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.9167 0.4253 0.8494 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.5619(2) 0.73781(18) 0.74335(17) 0.0290(9) Uani 1 1 d . . . . .
C14 C 0.6441(3) 0.7210(3) 0.7289(2) 0.0548(15) Uani 1 1 d . . . . .
H14A H 0.6655 0.6962 0.7594 0.082 Uiso 1 1 calc GR . . . .
H14B H 0.6755 0.7570 0.7250 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.6448 0.6989 0.6929 0.082 Uiso 1 1 calc GR . . . .
C15 C 0.5000 0.7500 0.7075(2) 0.0270(12) Uani 1 2 d S T P . .
C16 C 0.5000 0.7500 0.6444(2) 0.0276(12) Uani 1 2 d S T P . .
C17 C 0.4450(2) 0.71744(18) 0.61378(18) 0.0311(9) Uani 1 1 d . . . . .
H17 H 0.4068 0.6953 0.6338 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4452(2) 0.71684(18) 0.55502(18) 0.0289(9) Uani 1 1 d . . . . .
H18 H 0.4080 0.6938 0.5349 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5000 0.7500 0.5252(2) 0.0242(11) Uani 1 2 d S T P . .
C20 C 0.5000 0.7500 0.4617(2) 0.0284(13) Uani 1 2 d S T P . .
C23 C 0.5254(4) 0.4994(4) 0.9454(3) 0.0766(19) Uani 1 1 d . . . . .
H23 H 0.5433 0.4988 0.9071 0.092 Uiso 1 1 calc R . . . .
C22 C 0.5319(3) 0.5499(3) 0.9769(4) 0.0702(19) Uani 1 1 d . . . . .
H22 H 0.5540 0.5847 0.9607 0.084 Uiso 1 1 calc R . . . .
C21 C 0.5064(4) 0.5502(3) 1.0317(4) 0.0731(19) Uani 1 1 d . . . . .
H21 H 0.5109 0.5852 1.0540 0.088 Uiso 1 1 calc R . . . .
C24 C 0.8670(10) 0.5000 0.7500 0.179(3) Uani 1 2 d DS TU P . .
H24 H 0.8119 0.5000 0.7500 0.215 Uiso 1 2 calc RS T P . .
C25 C 0.9098(5) 0.5384(6) 0.7818(6) 0.179(3) Uani 1 1 d D U . . .
H25 H 0.8824 0.5653 0.8056 0.215 Uiso 1 1 calc R . . . .
C26 C 0.9886(5) 0.5415(5) 0.7823(5) 0.179(3) Uani 1 1 d D U . . .
H26 H 1.0160 0.5705 0.8036 0.215 Uiso 1 1 calc R . . . .
C27 C 1.0253(11) 0.5000 0.7500 0.179(3) Uani 1 2 d DS TU P . .
H27 H 1.0804 0.5000 0.7500 0.215 Uiso 1 2 calc RS T P . .


_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 N2 1.999(3) 12_765 ?
Zn1 N3 1.968(3) . ?
Zn1 O1 1.926(3) . ?
Zn1 O3 1.967(3) 11_576 ?
N1 H1 0.8800 . ?
N1 N2 1.355(5) . ?
N1 C9 1.342(5) . ?
N2 Zn1 1.999(3) 12_755 ?
N2 C10 1.347(5) . ?
N3 N3 1.378(6) 6_564 ?
N3 C13 1.345(5) . ?
O1 C1 1.273(5) . ?
O2 C1 1.234(5) . ?
O3 Zn1 1.967(3) 11_575 ?
O3 C20 1.259(4) . ?
C1 C2 1.514(5) . ?
C2 C3 1.378(6) . ?
C2 C7 1.371(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 C6 1.385(6) . ?
C5 C8 1.489(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(6) . ?
C8 C10 1.389(6) . ?
C9 C11 1.501(6) . ?
C10 C12 1.503(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.505(6) . ?
C13 C15 1.386(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C13 1.386(5) 6_564 ?
C15 C16 1.482(8) . ?
C16 C17 1.398(5) . ?
C16 C17 1.398(5) 6_564 ?
C17 H17 0.9500 . ?
C17 C18 1.379(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(5) . ?
C19 C18 1.393(5) 6_564 ?
C19 C20 1.490(7) . ?
C20 O3 1.259(4) 6_564 ?
C23 H23 0.9500 . ?
C23 C22 1.363(10) . ?
C23 C21 1.354(9) 9_667 ?
C22 H22 0.9500 . ?
C22 C21 1.359(10) . ?
C21 C23 1.354(9) 9_667 ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.3601(7) 8_456 ?
C24 C25 1.3601(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.3599(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.3600(7) . ?
C27 C26 1.3600(7) 8_456 ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N2 111.54(14) . 12_765 ?
O1 Zn1 N2 114.57(14) . 12_765 ?
O1 Zn1 N3 109.75(13) . . ?
O1 Zn1 O3 100.60(13) . 11_576 ?
O3 Zn1 N2 104.54(14) 11_576 12_765 ?
O3 Zn1 N3 115.45(13) 11_576 . ?
N2 N1 H1 124.5 . . ?
C9 N1 H1 124.5 . . ?
C9 N1 N2 110.9(3) . . ?
N1 N2 Zn1 120.7(2) . 12_755 ?
C10 N2 Zn1 133.1(3) . 12_755 ?
C10 N2 N1 106.2(3) . . ?
N3 N3 Zn1 124.52(9) 6_564 . ?
C13 N3 Zn1 127.6(3) . . ?
C13 N3 N3 107.9(2) . 6_564 ?
C1 O1 Zn1 125.7(3) . . ?
C20 O3 Zn1 123.6(3) . 11_575 ?
O1 C1 C2 115.5(4) . . ?
O2 C1 O1 125.6(4) . . ?
O2 C1 C2 118.8(4) . . ?
C3 C2 C1 120.0(4) . . ?
C7 C2 C1 120.3(4) . . ?
C7 C2 C3 119.6(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C8 119.9(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 122.0(4) . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C5 126.3(4) . . ?
C9 C8 C10 106.4(4) . . ?
C10 C8 C5 127.2(4) . . ?
N1 C9 C8 107.2(4) . . ?
N1 C9 C11 122.3(4) . . ?
C8 C9 C11 130.5(4) . . ?
N2 C10 C8 109.3(4) . . ?
N2 C10 C12 120.7(4) . . ?
C8 C10 C12 130.1(4) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 120.9(4) . . ?
N3 C13 C15 109.5(4) . . ?
C15 C13 C14 129.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C13 105.3(5) 6_564 . ?
C13 C15 C16 127.4(2) . . ?
C13 C15 C16 127.4(2) 6_564 . ?
C17 C16 C15 120.9(3) 6_564 . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 C17 118.2(5) 6_564 . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C18 119.7(5) 6_564 . ?
C18 C19 C20 120.2(3) 6_564 . ?
C18 C19 C20 120.2(3) . . ?
O3 C20 O3 124.4(5) 6_564 . ?
O3 C20 C19 117.8(3) . . ?
O3 C20 C19 117.8(3) 6_564 . ?
C22 C23 H23 119.7 . . ?
C21 C23 H23 119.7 9_667 . ?
C21 C23 C22 120.5(7) 9_667 . ?
C23 C22 H22 120.4 . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C21 C22 120.2(6) 9_667 . ?
C23 C21 H21 119.9 9_667 . ?
C22 C21 H21 119.9 . . ?
C25 C24 H24 122.8 . . ?
C25 C24 H24 122.8 8_456 . ?
C25 C24 C25 114.4(19) . 8_456 ?
C24 C25 H25 117.3 . . ?
C26 C25 C24 125.3(16) . . ?
C26 C25 H25 117.3 . . ?
C25 C26 H26 122.4 . . ?
C25 C26 C27 115.2(16) . . ?
C27 C26 H26 122.4 . . ?
C26 C27 C26 124.5(19) 8_456 . ?
C26 C27 H27 117.8 8_456 . ?
C26 C27 H27 117.8 . . ?

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

data_1c6h12
_database_code_depnum_ccdc_archive 'CCDC 1855278'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-12
_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         'C36 H32 N6 O6 Zn2, 1.5(C6), C3 H6'
_chemical_formula_sum            'C48 H38 N6 O6 Zn2'
_chemical_formula_weight         925.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.90(2)
_cell_length_b                   16.978(14)
_cell_length_c                   22.451(18)
_cell_angle_alpha                90
_cell_angle_beta                 127.455(10)
_cell_angle_gamma                90
_cell_volume                     8745(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24081
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      56.39
_cell_measurement_theta_min      2.201
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20182
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.492
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4830
_reflns_number_total             7530
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.279
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7530
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.031
_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)+(0.1544P)²+25.2056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C49 = C49-C45 = C45-C47 = C48-C50 = C50-C46 = C46-C48
 2.54 with sigma of 0.005
 C49-C48 = C50-C49 = C50-C45 = C46-C45 = C47-C46 = C48-C47
 1.53 with sigma of 0.005
 C41-C40 = C42-C41 = C43-C42 = C44-C43 = C44-C39 = C40-C39
 1.53 with sigma of 0.005
 C41-C39 = C39-C43 = C43-C41 = C40-C44 = C44-C42 = C42-C40
 2.54 with sigma of 0.005
3. Restrained angles
 C48-C47-C46
 fixed at 112 with sigma of 0.02
 C46-C47-C48
 fixed at 112 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uiso(C45) = Uiso(C50) = Uiso(C49) = Uiso(C48) = Uiso(C47) = Uiso(C46)
Uiso(C44) = Uiso(C43) = Uiso(C42) = Uiso(C41) = Uiso(C39) = Uiso(C40)
5. Others
 Fixed Sof: C39(0.5) C40(0.5) C41(0.5) C42(0.5) C43(0.5) C44(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), C3(H3), C4(H4A), C6(H6A), C7(H7), C15(H15), C16(H16),
 C18(H18), C26(H26), C27(H27), C29(H29), C30(H30), C84(H84)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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 0.10027(4) 0.34239(5) 0.58910(4) 0.0296(3) Uani 1 1 d . . . . .
Zn2 Zn 0.10107(4) 0.13553(5) 0.62631(4) 0.0278(3) Uani 1 1 d . . . . .
O1 O 0.1771(2) 0.2937(4) 0.6525(3) 0.0496(17) Uani 1 1 d . . . . .
O2 O 0.1630(2) 0.2010(4) 0.7100(3) 0.0400(14) Uani 1 1 d . . . . .
O3 O 0.0982(3) 0.3885(4) 0.5092(3) 0.0485(16) Uani 1 1 d . . . . .
O4 O 0.1487(3) 0.4982(4) 0.5662(3) 0.0502(16) Uani 1 1 d . . . . .
O5 O 0.0965(2) 0.0558(3) 0.6849(3) 0.0389(14) Uani 1 1 d . . . . .
O6 O 0.1880(3) 0.0129(4) 0.7432(3) 0.0442(15) Uani 1 1 d . . . . .
N1 N 0.5293(3) 0.3045(4) 1.0552(3) 0.0285(14) Uani 1 1 d . . . . .
N2 N 0.5315(3) 0.2254(4) 1.0418(3) 0.0295(14) Uani 1 1 d . . . . .
N3 N 0.1029(3) 0.5790(5) 0.1572(4) 0.0440(18) Uani 1 1 d . . . . .
N4 N 0.1375(3) 0.5147(4) 0.1779(4) 0.0380(17) Uani 1 1 d . . . . .
H4 H 0.1535 0.4998 0.1566 0.046 Uiso 1 1 calc R . . . .
N5 N 0.1314(3) -0.0854(4) 1.0756(3) 0.0346(16) Uani 1 1 d . . . . .
N6 N 0.1709(3) -0.0253(4) 1.1106(3) 0.0341(16) Uani 1 1 d . . . . .
H6 H 0.1855 -0.0085 1.1560 0.041 Uiso 1 1 calc R . . . .
C1 C 0.1951(4) 0.2495(5) 0.7090(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.2578(3) 0.2564(5) 0.7753(4) 0.0339(18) Uani 1 1 d . . . . .
C3 C 0.2928(3) 0.3171(5) 0.7803(4) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.2764 0.3556 0.7418 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3501(4) 0.3212(5) 0.8402(5) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.3735 0.3621 0.8423 0.048 Uiso 1 1 calc R . . . .
C5 C 0.3755(3) 0.2660(5) 0.8990(4) 0.037(2) Uani 1 1 d . . . . .
C6 C 0.3396(3) 0.2072(5) 0.8949(4) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.3553 0.1699 0.9344 0.046 Uiso 1 1 calc R . . . .
C7 C 0.2819(3) 0.2033(5) 0.8340(4) 0.0355(19) Uani 1 1 d . . . . .
H7 H 0.2579 0.1635 0.8321 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4389(4) 0.2654(5) 0.9611(4) 0.0368(19) Uani 1 1 d . . . . .
C9 C 0.4737(3) 0.3287(5) 1.0064(4) 0.0357(19) Uani 1 1 d . . . . .
C10 C 0.4766(3) 0.2034(5) 0.9858(4) 0.0357(19) Uani 1 1 d . . . . .
C11 C 0.4578(4) 0.4133(5) 1.0078(6) 0.054(3) Uani 1 1 d . . . . .
H11A H 0.4498 0.4415 0.9644 0.081 Uiso 1 1 calc GR . . . .
H11B H 0.4903 0.4387 1.0541 0.081 Uiso 1 1 calc GR . . . .
H11C H 0.4231 0.4144 1.0060 0.081 Uiso 1 1 calc GR . . . .
C12 C 0.4639(4) 0.1192(6) 0.9580(6) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.4902 0.0836 1.0000 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.4696 0.1132 0.9195 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.4234 0.1063 0.9364 0.104 Uiso 1 1 calc GR . . . .
C13 C 0.1220(4) 0.4542(5) 0.5127(5) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.1166(4) 0.4731(6) 0.4435(5) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.0915(5) 0.4194(7) 0.3845(6) 0.070(3) Uani 1 1 d . . . . .
H15 H 0.0755 0.3715 0.3866 0.084 Uiso 1 1 calc R . . . .
C16 C 0.0899(6) 0.4359(6) 0.3230(6) 0.069(3) Uani 1 1 d . . . . .
H16 H 0.0735 0.3981 0.2838 0.083 Uiso 1 1 calc R . . . .
C17 C 0.1111(4) 0.5045(5) 0.3166(5) 0.043(2) Uani 1 1 d . . . . .
C18 C 0.1343(4) 0.5588(6) 0.3748(5) 0.050(2) Uani 1 1 d . . . . .
H18 H 0.1485 0.6077 0.3714 0.060 Uiso 1 1 calc R . . . .
C19 C 0.1140(4) 0.5189(6) 0.2538(5) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.0883(5) 0.5825(6) 0.2033(5) 0.054(3) Uani 1 1 d . . . . .
C21 C 0.1440(4) 0.4765(5) 0.2352(4) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.0494(6) 0.6455(8) 0.1968(7) 0.091(5) Uani 1 1 d . . . . .
H22A H 0.0090 0.6266 0.1656 0.136 Uiso 1 1 calc GR . . . .
H22B H 0.0522 0.6924 0.1737 0.136 Uiso 1 1 calc GR . . . .
H22C H 0.0614 0.6589 0.2468 0.136 Uiso 1 1 calc GR . . . .
C23 C 0.1796(5) 0.4033(6) 0.2679(5) 0.057(3) Uani 1 1 d . . . . .
H23A H 0.2115 0.4052 0.2638 0.086 Uiso 1 1 calc GR . . . .
H23B H 0.1550 0.3573 0.2405 0.086 Uiso 1 1 calc GR . . . .
H23C H 0.1958 0.3992 0.3209 0.086 Uiso 1 1 calc GR . . . .
C24 C 0.1451(4) 0.0253(5) 0.7414(4) 0.0351(19) Uani 1 1 d . . . . .
C25 C 0.1462(4) 0.0041(5) 0.8066(4) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.1998(4) -0.0061(5) 0.8771(4) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.2349 -0.0038 0.8823 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2017(4) -0.0196(5) 0.9399(4) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.2383 -0.0271 0.9876 0.048 Uiso 1 1 calc R . . . .
C28 C 0.1505(4) -0.0221(5) 0.9335(4) 0.0369(19) Uani 1 1 d . . . . .
C29 C 0.0971(4) -0.0129(6) 0.8629(5) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.0617 -0.0152 0.8573 0.057 Uiso 1 1 calc R . . . .
C30 C 0.0960(4) -0.0002(6) 0.8013(5) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.0594 0.0058 0.7534 0.061 Uiso 1 1 calc R . . . .
C31 C 0.1520(3) -0.0371(5) 1.0004(4) 0.0356(19) Uani 1 1 d . . . . .
C32 C 0.1848(3) 0.0054(5) 1.0685(4) 0.0342(19) Uani 1 1 d . . . . .
C33 C 0.1194(4) -0.0908(6) 1.0070(4) 0.040(2) Uani 1 1 d . . . . .
C34 C 0.2254(4) 0.0733(6) 1.0942(5) 0.051(2) Uani 1 1 d . . . . .
H34A H 0.2607 0.0633 1.1452 0.076 Uiso 1 1 calc GR . . . .
H34B H 0.2064 0.1212 1.0938 0.076 Uiso 1 1 calc GR . . . .
H34C H 0.2359 0.0801 1.0604 0.076 Uiso 1 1 calc GR . . . .
C35 C 0.0761(5) -0.1517(6) 0.9516(5) 0.060(3) Uani 1 1 d . . . . .
H35A H 0.0364 -0.1338 0.9292 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.0833 -0.2018 0.9777 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.0806 -0.1591 0.9121 0.090 Uiso 1 1 calc GR . . . .
C84 C 0.1371(4) 0.5431(6) 0.4369(5) 0.047(2) Uani 1 1 d . . . . .
H84 H 0.1535 0.5811 0.4759 0.057 Uiso 1 1 calc R . . . .
C50 C 0.3711(15) 0.306(2) 0.1730(15) 0.341(10) Uiso 1 1 d D U . A 1
C45 C 0.3222(14) 0.246(2) 0.128(2) 0.341(10) Uiso 1 1 d D U . A 1
C46 C 0.2872(9) 0.258(3) 0.0428(19) 0.341(10) Uiso 1 1 d D U . A 1
C47 C 0.3252(16) 0.286(2) 0.0209(13) 0.341(10) Uiso 1 1 d D U . A 1
C48 C 0.3896(14) 0.2669(19) 0.080(2) 0.341(10) Uiso 1 1 d D U . A 1
C49 C 0.4151(11) 0.304(3) 0.1561(18) 0.341(10) Uiso 1 1 d D U . A 1
C36 C 0.2056(10) 0.2801(14) 0.5064(14) 0.155(8) Uani 1 1 d . . . B 2
H36A H 0.2108 0.3380 0.5108 0.186 Uiso 1 1 calc R . . B 2
H36B H 0.1713 0.2676 0.5048 0.186 Uiso 1 1 calc R . . B 2
C37 C 0.1934(8) 0.2518(12) 0.4310(10) 0.126(6) Uani 1 1 d . . . B 2
H37A H 0.1789 0.1969 0.4209 0.151 Uiso 1 1 calc R . . B 2
H37B H 0.1620 0.2849 0.3894 0.151 Uiso 1 1 calc R . . B 2
C38 C 0.2455(10) 0.2551(12) 0.4310(12) 0.149(8) Uani 1 1 d . . . B 2
H38A H 0.2357 0.2285 0.3854 0.178 Uiso 1 1 calc R . . B 2
H38B H 0.2544 0.3109 0.4290 0.178 Uiso 1 1 calc R . . B 2
C39 C 0.1047(19) 0.194(4) 0.287(3) 0.322(19) Uiso 0.5 1 d D U P C 2
C40 C 0.1052(17) 0.266(3) 0.247(4) 0.322(19) Uiso 0.5 1 d D U P C 2
C41 C 0.044(2) 0.287(3) 0.176(2) 0.322(19) Uiso 0.5 1 d D U P C 2
C42 C 0.0001(19) 0.297(3) 0.192(4) 0.322(19) Uiso 0.5 1 d D U P C 2
C43 C 0.001(2) 0.227(4) 0.236(3) 0.322(19) Uiso 0.5 1 d D U P C 2
C44 C 0.043(2) 0.162(2) 0.249(3) 0.322(19) Uiso 0.5 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.949(6) . ?
Zn1 O3 1.924(6) . ?
Zn1 N2 1.959(6) 8_455 ?
Zn1 N3 1.995(7) 6_566 ?
Zn2 O2 1.969(6) . ?
Zn2 O5 1.947(5) . ?
Zn2 N1 1.965(6) 8_455 ?
Zn2 N5 2.001(6) 6 ?
O1 C1 1.281(10) . ?
O2 C1 1.252(10) . ?
O3 C13 1.288(10) . ?
O4 C13 1.211(10) . ?
O5 C24 1.296(9) . ?
O6 C24 1.236(10) . ?
N1 Zn2 1.965(6) 8_556 ?
N1 N2 1.385(9) . ?
N1 C9 1.345(10) . ?
N2 Zn1 1.959(6) 8_556 ?
N2 C10 1.345(9) . ?
N3 Zn1 1.995(7) 6_565 ?
N3 N4 1.357(9) . ?
N3 C20 1.338(10) . ?
N4 H4 0.8800 . ?
N4 C21 1.349(10) . ?
N5 Zn2 2.001(6) 6_556 ?
N5 N6 1.367(9) . ?
N5 C33 1.359(10) . ?
N6 H6 0.8800 . ?
N6 C32 1.338(10) . ?
C1 C2 1.494(11) . ?
C2 C3 1.400(12) . ?
C2 C7 1.384(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(11) . ?
C4 H4A 0.9500 . ?
C4 C5 1.408(11) . ?
C5 C6 1.401(11) . ?
C5 C8 1.481(11) . ?
C6 H6A 0.9500 . ?
C6 C7 1.373(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(11) . ?
C8 C10 1.367(11) . ?
C9 C11 1.514(12) . ?
C10 C12 1.513(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.497(11) . ?
C14 C15 1.393(13) . ?
C14 C84 1.377(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.364(13) . ?
C17 C18 1.392(12) . ?
C17 C19 1.481(11) . ?
C18 H18 0.9500 . ?
C18 C84 1.374(12) . ?
C19 C20 1.407(13) . ?
C19 C21 1.374(12) . ?
C20 C22 1.492(13) . ?
C21 C23 1.492(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.487(11) . ?
C25 C26 1.397(11) . ?
C25 C30 1.385(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.398(12) . ?
C28 C29 1.394(11) . ?
C28 C31 1.499(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.412(11) . ?
C31 C33 1.382(12) . ?
C32 C34 1.488(12) . ?
C33 C35 1.514(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C84 H84 0.9500 . ?
C50 C45 1.523(5) . ?
C50 C49 1.531(5) . ?
C45 C46 1.531(5) . ?
C46 C46 1.83(4) 7 ?
C46 C47 1.527(5) . ?
C47 C48 1.525(5) . ?
C48 C49 1.525(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.58(3) . ?
C36 C38 1.38(2) 7_556 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.51(2) . ?
C38 C36 1.38(2) 7_556 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.530(5) . ?
C39 C44 1.530(5) . ?
C40 C41 1.530(5) . ?
C41 C42 1.530(5) . ?
C42 C43 2.02(8) 2 ?
C42 C43 1.531(5) . ?
C43 C42 2.02(8) 2 ?
C43 C43 0.67(10) 2 ?
C43 C44 1.86(6) 2 ?
C43 C44 1.530(5) . ?
C44 C43 1.86(6) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 118.5(3) . 8_455 ?
O1 Zn1 N3 103.2(3) . 6_566 ?
O3 Zn1 O1 103.2(3) . . ?
O3 Zn1 N2 106.7(3) . 8_455 ?
O3 Zn1 N3 114.0(3) . 6_566 ?
N2 Zn1 N3 111.2(3) 8_455 6_566 ?
O2 Zn2 N5 108.9(3) . 6 ?
O5 Zn2 O2 98.3(2) . . ?
O5 Zn2 N1 116.0(3) . 8_455 ?
O5 Zn2 N5 108.8(3) . 6 ?
N1 Zn2 O2 112.4(3) 8_455 . ?
N1 Zn2 N5 111.7(3) 8_455 6 ?
C1 O1 Zn1 124.6(6) . . ?
C1 O2 Zn2 127.4(5) . . ?
C13 O3 Zn1 125.7(6) . . ?
C24 O5 Zn2 117.4(5) . . ?
N2 N1 Zn2 120.9(4) . 8_556 ?
C9 N1 Zn2 130.6(6) . 8_556 ?
C9 N1 N2 108.0(6) . . ?
N1 N2 Zn1 128.1(5) . 8_556 ?
C10 N2 Zn1 125.0(5) . 8_556 ?
C10 N2 N1 106.8(6) . . ?
N4 N3 Zn1 118.6(5) . 6_565 ?
C20 N3 Zn1 132.9(7) . 6_565 ?
C20 N3 N4 106.6(7) . . ?
N3 N4 H4 124.5 . . ?
C21 N4 N3 111.1(7) . . ?
C21 N4 H4 124.5 . . ?
N6 N5 Zn2 119.4(5) . 6_556 ?
C33 N5 Zn2 135.8(6) . 6_556 ?
C33 N5 N6 104.5(6) . . ?
N5 N6 H6 123.5 . . ?
C32 N6 N5 112.9(6) . . ?
C32 N6 H6 123.5 . . ?
O1 C1 C2 117.2(8) . . ?
O2 C1 O1 122.9(8) . . ?
O2 C1 C2 119.8(8) . . ?
C3 C2 C1 121.1(7) . . ?
C7 C2 C1 120.0(8) . . ?
C7 C2 C3 118.8(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4A 119.3 . . ?
C3 C4 C5 121.3(8) . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 C8 121.9(8) . . ?
C6 C5 C4 118.0(7) . . ?
C6 C5 C8 120.0(8) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 C5 120.2(8) . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(8) . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C5 127.6(8) . . ?
C10 C8 C5 127.7(8) . . ?
C10 C8 C9 104.6(7) . . ?
N1 C9 C8 109.4(8) . . ?
N1 C9 C11 119.9(7) . . ?
C8 C9 C11 130.6(8) . . ?
N2 C10 C8 111.2(7) . . ?
N2 C10 C12 120.1(8) . . ?
C8 C10 C12 128.7(7) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 114.0(8) . . ?
O4 C13 O3 126.1(8) . . ?
O4 C13 C14 119.9(8) . . ?
C15 C14 C13 120.8(9) . . ?
C84 C14 C13 121.0(8) . . ?
C84 C14 C15 118.2(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(10) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.3(9) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 117.2(8) . . ?
C16 C17 C19 122.0(8) . . ?
C18 C17 C19 120.6(9) . . ?
C17 C18 H18 119.3 . . ?
C84 C18 C17 121.5(9) . . ?
C84 C18 H18 119.3 . . ?
C20 C19 C17 125.8(8) . . ?
C21 C19 C17 127.9(8) . . ?
C21 C19 C20 106.2(7) . . ?
N3 C20 C19 109.2(8) . . ?
N3 C20 C22 122.0(8) . . ?
C19 C20 C22 128.8(8) . . ?
N4 C21 C19 106.9(8) . . ?
N4 C21 C23 121.6(8) . . ?
C19 C21 C23 131.5(8) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C25 115.0(8) . . ?
O6 C24 O5 124.6(7) . . ?
O6 C24 C25 120.3(7) . . ?
C26 C25 C24 119.5(8) . . ?
C30 C25 C24 122.2(7) . . ?
C30 C25 C26 118.1(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(8) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(8) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C31 121.3(7) . . ?
C29 C28 C27 119.1(7) . . ?
C29 C28 C31 119.6(8) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(8) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(8) . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C28 126.0(8) . . ?
C33 C31 C28 127.9(7) . . ?
C33 C31 C32 105.9(7) . . ?
N6 C32 C31 105.8(7) . . ?
N6 C32 C34 122.2(7) . . ?
C31 C32 C34 131.9(7) . . ?
N5 C33 C31 110.9(7) . . ?
N5 C33 C35 119.4(8) . . ?
C31 C33 C35 129.7(7) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C84 H84 119.6 . . ?
C18 C84 C14 120.9(9) . . ?
C18 C84 H84 119.6 . . ?
C45 C50 C49 112.9(5) . . ?
C50 C45 C46 112.8(5) . . ?
C45 C46 C46 139(4) . 7 ?
C47 C46 C45 112.3(4) . . ?
C47 C46 C46 109(4) . 7 ?
C48 C47 C46 113.1(5) . . ?
C47 C48 C49 113.0(5) . . ?
C48 C49 C50 112.3(4) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C38 C36 H36A 109.1 7_556 . ?
C38 C36 H36B 109.1 7_556 . ?
C38 C36 C37 112.4(19) 7_556 . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.6(17) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C38 C37 112.9(19) 7_556 . ?
C36 C38 H38A 109.0 7_556 . ?
C36 C38 H38B 109.0 7_556 . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C44 C39 C40 112.2(4) . . ?
C41 C40 C39 112.2(5) . . ?
C42 C41 C40 112.2(5) . . ?
C41 C42 C43 112.2(4) . . ?
C41 C42 C43 123(2) . 2 ?
C43 C42 C43 15(2) . 2 ?
C42 C43 C42 94(5) . 2 ?
C42 C43 C44 146(5) . 2 ?
C43 C43 C42 129(3) 2 . ?
C43 C43 C42 36(2) 2 2 ?
C43 C43 C44 109(7) 2 . ?
C43 C43 C44 51(5) 2 2 ?
C44 C43 C42 82(3) 2 2 ?
C44 C43 C42 112.2(5) . . ?
C44 C43 C42 131(3) . 2 ?
C44 C43 C44 95(4) . 2 ?
C39 C44 C43 113(3) . 2 ?
C43 C44 C39 112.2(5) . . ?
C43 C44 C43 20(3) . 2 ?

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1855276'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_audit_creation_date             2017-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N6 O6 Zn2'
_chemical_formula_sum            'C36 H32 N6 O6 Zn2'
_chemical_formula_weight         775.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   29.4270(19)
_cell_length_b                   16.4600(10)
_cell_length_c                   22.5860(14)
_cell_angle_alpha                90
_cell_angle_beta                 128.4880(10)
_cell_angle_gamma                90
_cell_volume                     8563.1(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.276
_cell_measurement_theta_min      2.255
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21930
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.521
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6074
_reflns_number_total             8378
_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       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.055
_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)+(0.0577P)²+8.6234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C16(H16), C18(H18), C19(H19),
 C27(H27), C28(H28), C30(H30), C31(H31), N6(H6A), N4(H4A)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60553(2) 0.63284(3) 0.62822(3) 0.01922(13) Uani 1 1 d . . . . .
Zn2 Zn 0.60625(2) 0.84217(3) 0.59047(3) 0.02007(13) Uani 1 1 d . . . . .
O3 O 0.59924(11) 0.54952(17) 0.68360(16) 0.0265(7) Uani 1 1 d . . . . .
O4 O 0.69058(12) 0.50630(17) 0.74600(16) 0.0264(7) Uani 1 1 d . . . . .
O1 O 0.18163(11) 0.71247(18) 0.15242(16) 0.0286(7) Uani 1 1 d . . . . .
O2 O 0.16756(11) 0.80096(17) 0.21473(16) 0.0254(7) Uani 1 1 d . . . . .
O5 O 0.65331(13) 0.99457(19) 1.07046(17) 0.0338(7) Uani 1 1 d . . . . .
O6 O 0.60473(12) 1.10979(18) 1.01176(16) 0.0300(7) Uani 1 1 d . . . . .
C1 C 0.19909(17) 0.7530(2) 0.2107(2) 0.0216(9) Uani 1 1 d . . . . .
C2 C 0.26157(17) 0.7450(2) 0.2784(2) 0.0221(9) Uani 1 1 d . . . . .
C3 C 0.29570(16) 0.6857(2) 0.2801(2) 0.0244(9) Uani 1 1 d . . . . .
H3 H 0.2789 0.6483 0.2394 0.029 Uiso 1 1 calc R . . . .
C4 C 0.35436(16) 0.6806(2) 0.3412(2) 0.0239(9) Uani 1 1 d . . . . .
H4 H 0.3773 0.6387 0.3427 0.029 Uiso 1 1 calc R . . . .
C5 C 0.38009(16) 0.7366(2) 0.4006(2) 0.0241(9) Uani 1 1 d . . . . .
C6 C 0.34486(17) 0.7957(2) 0.3982(2) 0.0235(9) Uani 1 1 d . . . . .
H6 H 0.3615 0.8336 0.4385 0.028 Uiso 1 1 calc R . . . .
C7 C 0.28631(16) 0.7999(2) 0.3383(2) 0.0244(9) Uani 1 1 d . . . . .
H7 H 0.2629 0.8401 0.3377 0.029 Uiso 1 1 calc R . . . .
C8 C 0.44355(16) 0.7353(2) 0.4628(2) 0.0213(9) Uani 1 1 d . . . . .
C9 C 0.47852(16) 0.6711(2) 0.5090(2) 0.0227(9) Uani 1 1 d . . . . .
C10 C 0.48166(16) 0.8001(2) 0.4859(2) 0.0224(9) Uani 1 1 d . . . . .
C11 C 0.46180(17) 0.5854(3) 0.5114(3) 0.0357(12) Uani 1 1 d . . . . .
H11A H 0.4947 0.5584 0.5573 0.054 Uiso 1 1 calc GR . . . .
H11B H 0.4512 0.5557 0.4668 0.054 Uiso 1 1 calc GR . . . .
H11C H 0.4286 0.5865 0.5117 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.46932(18) 0.8856(3) 0.4567(3) 0.0392(12) Uani 1 1 d . . . . .
H12A H 0.5029 0.9071 0.4624 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.4617 0.9194 0.4854 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.4352 0.8861 0.4031 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.64739(17) 0.5194(2) 0.7423(2) 0.0214(9) Uani 1 1 d . . . . .
C14 C 0.64920(18) 0.5016(2) 0.8091(2) 0.0244(9) Uani 1 1 d . . . . .
C15 C 0.70147(18) 0.4853(3) 0.8793(2) 0.0279(10) Uani 1 1 d . . . . .
H15 H 0.7362 0.4827 0.8847 0.033 Uiso 1 1 calc R . . . .
C16 C 0.70361(19) 0.4728(3) 0.9413(3) 0.0308(10) Uani 1 1 d . . . . .
H16 H 0.7400 0.4618 0.9890 0.037 Uiso 1 1 calc R . . . .
C17 C 0.65404(17) 0.4759(2) 0.9359(2) 0.0243(9) Uani 1 1 d . . . . .
C18 C 0.60138(19) 0.4909(3) 0.8646(3) 0.0349(11) Uani 1 1 d . . . . .
H18 H 0.5665 0.4917 0.8588 0.042 Uiso 1 1 calc R . . . .
C19 C 0.59896(19) 0.5046(3) 0.8023(3) 0.0332(11) Uani 1 1 d . . . . .
H19 H 0.5628 0.5161 0.7546 0.040 Uiso 1 1 calc R . . . .
C20 C 0.65528(17) 0.4648(2) 1.0017(2) 0.0248(9) Uani 1 1 d . . . . .
C21 C 0.68358(17) 0.5133(3) 1.0663(2) 0.0247(9) Uani 1 1 d . . . . .
C22 C 0.62660(17) 0.4048(3) 1.0122(2) 0.0257(9) Uani 1 1 d . . . . .
C23 C 0.5907(2) 0.3356(3) 0.9612(3) 0.0407(12) Uani 1 1 d . . . . .
H23A H 0.6070 0.2843 0.9889 0.061 Uiso 1 1 calc GR . . . .
H23B H 0.5906 0.3354 0.9177 0.061 Uiso 1 1 calc GR . . . .
H23C H 0.5508 0.3415 0.9433 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.71857(19) 0.5888(3) 1.0866(3) 0.0335(11) Uani 1 1 d . . . . .
H24A H 0.7553 0.5838 1.1379 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.6968 0.6355 1.0842 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.7266 0.5969 1.0509 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.62972(18) 1.0433(3) 1.0170(3) 0.0267(10) Uani 1 1 d . . . . .
C26 C 0.62822(18) 1.0259(3) 0.9506(2) 0.0279(10) Uani 1 1 d . . . . .
C27 C 0.6124(2) 1.0857(3) 0.8978(3) 0.0399(12) Uani 1 1 d . . . . .
H27 H 0.6016 1.1379 0.9032 0.048 Uiso 1 1 calc R . . . .
C28 C 0.6121(2) 1.0705(3) 0.8375(3) 0.0445(13) Uani 1 1 d . . . . .
H28 H 0.6014 1.1125 0.8021 0.053 Uiso 1 1 calc R . . . .
C29 C 0.62735(19) 0.9942(3) 0.8278(3) 0.0299(10) Uani 1 1 d . . . . .
C30 C 0.6423(2) 0.9339(3) 0.8805(3) 0.0337(11) Uani 1 1 d . . . . .
H30 H 0.6520 0.8812 0.8744 0.040 Uiso 1 1 calc R . . . .
C31 C 0.64327(18) 0.9495(3) 0.9414(3) 0.0295(10) Uani 1 1 d . . . . .
H31 H 0.6543 0.9079 0.9771 0.035 Uiso 1 1 calc R . . . .
C32 C 0.62856(19) 0.9786(3) 0.7648(3) 0.0297(10) Uani 1 1 d . . . . .
C33 C 0.65597(18) 1.0249(2) 0.7440(2) 0.0267(10) Uani 1 1 d . . . . .
C34 C 0.60310(19) 0.9128(3) 0.7135(3) 0.0323(10) Uani 1 1 d . . . . .
C35 C 0.5675(2) 0.8444(3) 0.7084(3) 0.0506(15) Uani 1 1 d . . . . .
H35A H 0.5376 0.8296 0.6553 0.076 Uiso 1 1 calc GR . . . .
H35B H 0.5490 0.8612 0.7305 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.5926 0.7974 0.7362 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.6909(2) 1.1014(3) 0.7772(3) 0.0350(11) Uani 1 1 d . . . . .
H36A H 0.7217 1.1011 0.7722 0.053 Uiso 1 1 calc GR . . . .
H36B H 0.7083 1.1047 0.8309 0.053 Uiso 1 1 calc GR . . . .
H36C H 0.6656 1.1485 0.7503 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.53401(13) 0.69517(19) 0.55618(18) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.53597(13) 0.77581(18) 0.54154(18) 0.0205(7) Uani 1 1 d . . . . .
N5 N 0.61464(14) 0.9195(2) 0.6652(2) 0.0269(8) Uani 1 1 d . . . . .
N6 N 0.64771(14) 0.9878(2) 0.68533(19) 0.0253(8) Uani 1 1 d . . . . .
H6A H 0.6617 1.0051 0.6627 0.030 Uiso 1 1 calc R . . . .
N4 N 0.67132(13) 0.48306(19) 1.11011(19) 0.0216(7) Uani 1 1 d . . . . .
H4A H 0.6842 0.5037 1.1540 0.026 Uiso 1 1 calc R . . . .
N3 N 0.63650(14) 0.4164(2) 1.07814(18) 0.0227(8) Uani 1 1 d . . . . .


_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 1.941(3) . ?
Zn1 O2 1.974(3) 8_566 ?
Zn1 N1 1.966(3) . ?
Zn1 N3 2.012(3) 6_565 ?
Zn2 O1 1.955(3) 8_566 ?
Zn2 O6 1.920(3) 6_575 ?
Zn2 N2 1.961(3) . ?
Zn2 N5 2.003(3) . ?
O3 C13 1.293(5) . ?
O4 C13 1.240(4) . ?
O1 Zn2 1.955(3) 8_465 ?
O1 C1 1.266(5) . ?
O2 Zn1 1.974(3) 8_465 ?
O2 C1 1.263(5) . ?
O5 C25 1.241(5) . ?
O6 Zn2 1.920(3) 6_576 ?
O6 C25 1.282(5) . ?
C1 C2 1.496(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(6) . ?
C5 C6 1.398(5) . ?
C5 C8 1.482(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 C10 1.393(5) . ?
C9 C11 1.505(5) . ?
C9 N1 1.339(5) . ?
C10 C12 1.499(6) . ?
C10 N2 1.339(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.504(6) . ?
C14 C15 1.384(6) . ?
C14 C19 1.389(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(5) . ?
C17 C18 1.396(6) . ?
C17 C20 1.475(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(6) . ?
C20 C22 1.412(6) . ?
C21 C24 1.493(6) . ?
C21 N4 1.342(5) . ?
C22 C23 1.493(6) . ?
C22 N3 1.341(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.502(6) . ?
C26 C27 1.384(6) . ?
C26 C31 1.390(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.397(6) . ?
C29 C30 1.392(6) . ?
C29 C32 1.467(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(6) . ?
C32 C34 1.414(6) . ?
C33 C36 1.498(6) . ?
C33 N6 1.337(5) . ?
C34 C35 1.492(6) . ?
C34 N5 1.335(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 N2 1.378(4) . ?
N5 N6 1.367(4) . ?
N6 H6A 0.8800 . ?
N4 H4A 0.8800 . ?
N4 N3 1.362(4) . ?
N3 Zn1 2.012(3) 6_566 ?

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 O2 98.77(12) . 8_566 ?
O3 Zn1 N1 114.81(12) . . ?
O3 Zn1 N3 109.64(13) . 6_565 ?
O2 Zn1 N3 108.38(12) 8_566 6_565 ?
N1 Zn1 O2 112.65(13) . 8_566 ?
N1 Zn1 N3 111.76(13) . 6_565 ?
O1 Zn2 N2 118.41(13) 8_566 . ?
O1 Zn2 N5 101.50(13) 8_566 . ?
O6 Zn2 O1 102.38(12) 6_575 8_566 ?
O6 Zn2 N2 107.38(13) 6_575 . ?
O6 Zn2 N5 115.96(14) 6_575 . ?
N2 Zn2 N5 111.26(13) . . ?
C13 O3 Zn1 116.6(2) . . ?
C1 O1 Zn2 122.2(3) . 8_465 ?
C1 O2 Zn1 122.8(3) . 8_465 ?
C25 O6 Zn2 125.7(3) . 6_576 ?
O1 C1 C2 117.5(3) . . ?
O2 C1 O1 124.3(4) . . ?
O2 C1 C2 118.2(4) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 119.9(4) . . ?
C7 C2 C1 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C8 120.6(4) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C8 120.9(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C5 129.1(4) . . ?
C9 C8 C10 104.7(3) . . ?
C10 C8 C5 126.1(4) . . ?
C8 C9 C11 129.3(3) . . ?
N1 C9 C8 109.8(3) . . ?
N1 C9 C11 120.9(3) . . ?
C8 C10 C12 129.5(4) . . ?
N2 C10 C8 109.6(3) . . ?
N2 C10 C12 120.9(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 115.8(3) . . ?
O4 C13 O3 124.0(4) . . ?
O4 C13 C14 120.2(4) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 C19 118.7(4) . . ?
C19 C14 C13 120.7(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.3(4) . . ?
C16 C17 C20 122.8(4) . . ?
C18 C17 C20 119.8(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(4) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C17 127.4(4) . . ?
C21 C20 C22 104.7(4) . . ?
C22 C20 C17 127.8(4) . . ?
C20 C21 C24 130.2(4) . . ?
N4 C21 C20 107.4(4) . . ?
N4 C21 C24 122.3(4) . . ?
C20 C22 C23 127.9(4) . . ?
N3 C22 C20 110.4(4) . . ?
N3 C22 C23 121.7(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 O6 125.7(4) . . ?
O5 C25 C26 119.9(4) . . ?
O6 C25 C26 114.3(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 C31 118.8(4) . . ?
C31 C26 C25 120.6(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C32 120.8(4) . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 C32 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(4) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C29 127.1(4) . . ?
C33 C32 C34 105.5(4) . . ?
C34 C32 C29 127.4(4) . . ?
C32 C33 C36 130.9(4) . . ?
N6 C33 C32 107.5(4) . . ?
N6 C33 C36 121.7(4) . . ?
C32 C34 C35 129.1(4) . . ?
N5 C34 C32 109.4(4) . . ?
N5 C34 C35 121.5(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C9 N1 Zn1 130.6(3) . . ?
C9 N1 N2 107.9(3) . . ?
N2 N1 Zn1 121.2(2) . . ?
C10 N2 Zn2 125.9(3) . . ?
C10 N2 N1 108.0(3) . . ?
N1 N2 Zn2 126.0(2) . . ?
C34 N5 Zn2 132.5(3) . . ?
C34 N5 N6 106.7(3) . . ?
N6 N5 Zn2 119.5(2) . . ?
C33 N6 N5 111.0(3) . . ?
C33 N6 H6A 124.5 . . ?
N5 N6 H6A 124.5 . . ?
C21 N4 H4A 124.2 . . ?
C21 N4 N3 111.5(3) . . ?
N3 N4 H4A 124.2 . . ?
C22 N3 Zn1 134.9(3) . 6_566 ?
C22 N3 N4 105.9(3) . . ?
N4 N3 Zn1 118.7(2) . 6_566 ?

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

data_1C7H8
_database_code_depnum_ccdc_archive 'CCDC 1855277'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_audit_creation_date             2018-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C144 H128 N24 O24 Zn8), 1.5(C7 H8)'
_chemical_formula_sum            'C46.50 H44 N6 O6 Zn2'
_chemical_formula_weight         913.61
_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           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
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'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   16.6880(17)
_cell_length_b                   22.617(2)
_cell_length_c                   23.535(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8882.9(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3405
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.619
_cell_measurement_theta_min      2.301
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.8487
_exptl_absorpt_correction_T_min  0.8055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25507
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3285
_reflns_number_total             4350
_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       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_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         1.285
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.138
_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)+(0.0593P)²+79.7050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1828
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32 = C38-C39
 1.5 with sigma of 0.01
 C32-C30 \\sim C32-C26 \\sim C39-C37 \\sim C39-C33
 with sigma of 0.01
3. Restrained planarity
 C2, C3, C4, C5, C6, C7
 with sigma of 0.1
 C2, C5, C8, C9, C10, C11
 with sigma of 0.1
 C26, C27, C28, C29, C30, C31, C32
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) = Uanis(C37) = Uanis(C38) =
Uanis(C39)
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) = Uanis(C31) =
Uanis(C32)
5. Others
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=1-FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(1)
 Fixed Sof: C33(0.25) H33(0.25) C34(0.25) H34(0.25) C35(0.25) H35(0.25)
 C36(0.25) H36(0.25) C37(0.25) H37(0.25) C38(0.25) C39(0.25) H39A(0.25)
 H39B(0.25) H39C(0.25) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5)
 C29(0.5) H29(0.5) C30(0.5) H30(0.5) C31(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C20(H20), C21(H21), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
6.b Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C26(C27,C28,C29,C30,C31)
6.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C32(H32A,H32B,
 H32C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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 0.39575(3) 0.73132(2) 0.64498(2) 0.0244(2) Uani 1 1 d . . . . .
O1 O 0.3318(3) 0.66088(17) 0.65317(17) 0.0425(10) Uani 1 1 d . . . . .
O2 O 0.2476(3) 0.67808(16) 0.5812(2) 0.0450(11) Uani 1 1 d . . . . .
O3 O 0.4562(2) 0.71287(17) 0.57526(15) 0.0366(9) Uani 1 1 d . . . . .
N1 N 0.1672(3) 0.30304(19) 0.6233(2) 0.0388(12) Uani 1 1 d . . . . .
N2 N 0.2349(3) 0.29762(19) 0.59174(19) 0.0296(10) Uani 1 1 d . . . . .
H2 H 0.2538 0.2639 0.5789 0.036 Uiso 1 1 calc R . . . .
N3 N 0.5400(2) 0.74253(19) 0.21444(18) 0.0283(10) Uani 1 1 d . . . . .
C1 C 0.2807(3) 0.6446(2) 0.6155(2) 0.0328(13) Uani 1 1 d . . . . .
C2 C 0.2625(3) 0.5796(2) 0.6145(3) 0.0353(13) Uani 1 1 d . . . . .
C3 C 0.1986(10) 0.5572(6) 0.5829(7) 0.031(4) Uani 0.47(2) 1 d . . . A 2
H3 H 0.1644 0.5839 0.5633 0.037 Uiso 0.47(2) 1 calc R . . A 2
C4 C 0.1837(11) 0.4969(6) 0.5793(7) 0.033(4) Uani 0.47(2) 1 d . . . A 2
H4 H 0.1410 0.4822 0.5566 0.040 Uiso 0.47(2) 1 calc R . . A 2
C5 C 0.2340(3) 0.4573(2) 0.6105(3) 0.0365(14) Uani 1 1 d . . . . .
C6 C 0.3010(10) 0.4778(6) 0.6364(10) 0.045(5) Uani 0.47(2) 1 d . . . A 2
H6 H 0.3385 0.4508 0.6522 0.054 Uiso 0.47(2) 1 calc R . . A 2
C7 C 0.3148(9) 0.5383(6) 0.6398(8) 0.039(5) Uani 0.47(2) 1 d . . . A 2
H7 H 0.3606 0.5522 0.6597 0.047 Uiso 0.47(2) 1 calc R . . A 2
C8 C 0.2605(12) 0.4863(6) 0.6628(7) 0.056(5) Uani 0.53(2) 1 d . . . A 1
H8 H 0.2701 0.4634 0.6959 0.068 Uiso 0.53(2) 1 calc R . . A 1
C9 C 0.2717(12) 0.5473(6) 0.6642(6) 0.055(5) Uani 0.53(2) 1 d . . . A 1
H9 H 0.2855 0.5664 0.6988 0.066 Uiso 0.53(2) 1 calc R . . A 1
C10 C 0.2223(11) 0.4928(6) 0.5665(7) 0.038(4) Uani 0.53(2) 1 d . . . A 1
H10 H 0.2039 0.4752 0.5322 0.046 Uiso 0.53(2) 1 calc R . . A 1
C11 C 0.2347(11) 0.5531(5) 0.5663(7) 0.038(4) Uani 0.53(2) 1 d . . . A 1
H11 H 0.2241 0.5758 0.5332 0.045 Uiso 0.53(2) 1 calc R . . A 1
C12 C 0.2216(3) 0.3929(2) 0.6085(3) 0.0368(14) Uani 1 1 d . . . . .
C13 C 0.2693(3) 0.3508(2) 0.5827(2) 0.0323(12) Uani 1 1 d . . . . .
C14 C 0.1586(4) 0.3608(3) 0.6326(4) 0.057(2) Uani 1 1 d . . . . .
C15 C 0.3447(4) 0.3579(3) 0.5495(3) 0.0478(16) Uani 1 1 d . . . . .
H15A H 0.3396 0.3372 0.5131 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.3896 0.3412 0.5710 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.3544 0.4000 0.5425 0.072 Uiso 1 1 calc GR . . . .
C0AA C 0.5000 0.7500 0.5501(3) 0.0305(17) Uani 1 2 d S T P . .
C19 C 0.5000 0.7500 0.4872(3) 0.0269(16) Uani 1 2 d S T P . .
C20 C 0.5587(3) 0.7810(2) 0.4567(2) 0.0308(12) Uani 1 1 d . . . . .
H20 H 0.5990 0.8022 0.4767 0.037 Uiso 1 1 calc R . . . .
C21 C 0.5586(3) 0.7812(2) 0.3979(2) 0.0310(12) Uani 1 1 d . . . . .
H21 H 0.5986 0.8027 0.3779 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5000 0.7500 0.3675(3) 0.0301(17) Uani 1 2 d S T P . .
C23 C 0.5000 0.7500 0.3051(3) 0.0302(17) Uani 1 2 d S T P . .
C24 C 0.5648(3) 0.7384(2) 0.2684(2) 0.0302(12) Uani 1 1 d . . . . .
C25 C 0.6499(4) 0.7222(3) 0.2834(3) 0.0476(17) Uani 1 1 d . . . . .
H25A H 0.6732 0.6987 0.2525 0.071 Uiso 1 1 calc GR . . . .
H25B H 0.6503 0.6990 0.3185 0.071 Uiso 1 1 calc GR . . . .
H25C H 0.6815 0.7583 0.2887 0.071 Uiso 1 1 calc GR . . . .
C33 C 0.1231(10) 0.4891(10) 0.7656(13) 0.096(5) Uani 0.25 1 d D . . B -1
H33 H 0.1638 0.4656 0.7825 0.115 Uiso 0.25 1 calc R . . B -1
C34 C 0.1434(11) 0.5398(11) 0.7354(13) 0.096(5) Uani 0.25 1 d G . . B -1
H34 H 0.1981 0.5509 0.7318 0.115 Uiso 0.25 1 calc R . . B -1
C35 C 0.0839(15) 0.5741(9) 0.7107(11) 0.096(5) Uani 0.25 1 d G . . B -1
H35 H 0.0978 0.6088 0.6901 0.115 Uiso 0.25 1 calc R . . B -1
C36 C 0.0039(13) 0.5578(11) 0.7160(14) 0.096(5) Uani 0.25 1 d G . . B -1
H36 H -0.0368 0.5813 0.6991 0.115 Uiso 0.25 1 calc R . . B -1
C37 C -0.0164(10) 0.5071(13) 0.7462(16) 0.096(5) Uani 0.25 1 d DG . . B -1
H37 H -0.0711 0.4960 0.7498 0.115 Uiso 0.25 1 calc R . . B -1
C38 C 0.0431(11) 0.4728(11) 0.7709(14) 0.096(5) Uani 0.25 1 d DG . . B -1
C39 C 0.0213(17) 0.4173(13) 0.8028(17) 0.096(5) Uani 0.25 1 d D . . B -1
H39A H 0.0555 0.4136 0.8364 0.143 Uiso 0.25 1 calc GR . . B -1
H39B H 0.0292 0.3829 0.7781 0.143 Uiso 0.25 1 calc GR . . B -1
H39C H -0.0349 0.4194 0.8145 0.143 Uiso 0.25 1 calc GR . . B -1
C26 C 0.0278(8) 0.5364(6) 0.4267(6) 0.122(4) Uani 0.5 1 d D . . C -1
H26 H 0.0482 0.5612 0.3976 0.146 Uiso 0.5 1 calc R . . C -1
C27 C 0.0198(9) 0.5579(6) 0.4818(7) 0.122(4) Uani 0.5 1 d G . . C -1
H27 H 0.0348 0.5975 0.4902 0.146 Uiso 0.5 1 calc R . . C -1
C28 C -0.0101(10) 0.5216(8) 0.5244(6) 0.122(4) Uani 0.5 1 d G . . C -1
H28 H -0.0155 0.5363 0.5620 0.146 Uiso 0.5 1 calc R . . C -1
C29 C -0.0320(9) 0.4637(7) 0.5120(6) 0.122(4) Uani 0.5 1 d G . . C -1
H29 H -0.0524 0.4388 0.5412 0.146 Uiso 0.5 1 calc R . . C -1
C30 C -0.0240(8) 0.4422(5) 0.4570(6) 0.122(4) Uani 0.5 1 d DG . . C -1
H30 H -0.0390 0.4026 0.4485 0.146 Uiso 0.5 1 calc R . . C -1
C31 C 0.0059(8) 0.4785(6) 0.4144(5) 0.122(4) Uani 0.5 1 d DG . . C -1
C32 C 0.0112(12) 0.4560(9) 0.3543(6) 0.122(4) Uani 0.5 1 d D . . C -1
H32A H 0.0486 0.4226 0.3527 0.182 Uiso 0.5 1 calc GR . . C -1
H32B H 0.0303 0.4877 0.3294 0.182 Uiso 0.5 1 calc GR . . C -1
H32C H -0.0419 0.4430 0.3417 0.182 Uiso 0.5 1 calc GR . . C -1
C18 C 0.1008(10) 0.3823(7) 0.6829(8) 0.046(4) Uani 0.5 1 d . . . D 1
H18A H 0.0493 0.3617 0.6800 0.069 Uiso 0.5 1 calc GR . . D 1
H18B H 0.0922 0.4250 0.6798 0.069 Uiso 0.5 1 calc GR . . D 1
H18C H 0.1257 0.3732 0.7196 0.069 Uiso 0.5 1 calc GR . . D 1
C17 C 0.0773(9) 0.3848(6) 0.6498(8) 0.048(4) Uani 0.5 1 d . . . D 2
H17A H 0.0402 0.3819 0.6176 0.072 Uiso 0.5 1 calc GR . . D 2
H17B H 0.0827 0.4263 0.6612 0.072 Uiso 0.5 1 calc GR . . D 2
H17C H 0.0564 0.3617 0.6818 0.072 Uiso 0.5 1 calc GR . . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.927(4) . ?
Zn1 O3 1.971(4) . ?
Zn1 N1 1.999(4) 12_665 ?
Zn1 N3 1.972(4) 16_655 ?
O1 C1 1.284(7) . ?
O2 C1 1.236(7) . ?
O3 C0AA 1.261(5) . ?
N1 Zn1 1.999(4) 12_655 ?
N1 N2 1.357(6) . ?
N1 C14 1.333(7) . ?
N2 H2 0.8800 . ?
N2 C13 1.350(7) . ?
N3 Zn1 1.972(4) 16_654 ?
N3 N3 1.376(8) 6_564 ?
N3 C24 1.340(7) . ?
C1 C2 1.501(7) . ?
C2 C3 1.395(16) . ?
C2 C7 1.410(15) . ?
C2 C9 1.389(15) . ?
C2 C11 1.364(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.429(16) . ?
C5 C6 1.354(15) . ?
C5 C8 1.462(16) . ?
C5 C10 1.324(14) . ?
C5 C12 1.474(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(18) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.391(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.379(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(8) . ?
C12 C14 1.398(8) . ?
C13 C15 1.489(8) . ?
C14 C18 1.601(17) . ?
C14 C17 1.516(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C0AA O3 1.261(5) 6_564 ?
C0AA C19 1.482(10) . ?
C19 C20 1.402(7) . ?
C19 C20 1.402(7) 6_564 ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(7) . ?
C22 C21 1.402(7) 6_564 ?
C22 C23 1.470(11) . ?
C23 C24 1.407(7) . ?
C23 C24 1.407(7) 6_564 ?
C24 C25 1.509(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 C39 1.505(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 C32 1.506(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 101.05(17) . . ?
O1 Zn1 N1 113.92(19) . 12_665 ?
O1 Zn1 N3 108.95(17) . 16_655 ?
O3 Zn1 N1 103.2(2) . 12_665 ?
O3 Zn1 N3 116.05(17) . 16_655 ?
N3 Zn1 N1 113.15(19) 16_655 12_665 ?
C1 O1 Zn1 122.4(4) . . ?
C0AA O3 Zn1 123.1(4) . . ?
N2 N1 Zn1 120.2(3) . 12_655 ?
C14 N1 Zn1 134.2(4) . 12_655 ?
C14 N1 N2 105.5(5) . . ?
N1 N2 H2 124.4 . . ?
C13 N2 N1 111.2(4) . . ?
C13 N2 H2 124.4 . . ?
N3 N3 Zn1 123.99(12) 6_564 16_654 ?
C24 N3 Zn1 127.5(4) . 16_654 ?
C24 N3 N3 108.5(3) . 6_564 ?
O1 C1 C2 115.2(5) . . ?
O2 C1 O1 124.9(5) . . ?
O2 C1 C2 119.9(5) . . ?
C3 C2 C1 121.2(7) . . ?
C3 C2 C7 117.2(9) . . ?
C7 C2 C1 121.1(7) . . ?
C9 C2 C1 118.8(7) . . ?
C11 C2 C1 120.8(7) . . ?
C11 C2 C9 120.4(9) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(12) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(12) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C12 121.4(8) . . ?
C6 C5 C4 120.2(9) . . ?
C6 C5 C12 117.8(7) . . ?
C8 C5 C12 120.8(7) . . ?
C10 C5 C8 115.5(9) . . ?
C10 C5 C12 123.6(8) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(11) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.7(11) . . ?
C6 C7 H7 119.2 . . ?
C5 C8 H8 119.8 . . ?
C9 C8 C5 120.4(11) . . ?
C9 C8 H8 119.8 . . ?
C2 C9 C8 119.1(12) . . ?
C2 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C5 C10 H10 117.3 . . ?
C5 C10 C11 125.3(12) . . ?
C11 C10 H10 117.3 . . ?
C2 C11 C10 119.0(11) . . ?
C2 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C5 127.9(5) . . ?
C13 C12 C14 104.8(5) . . ?
C14 C12 C5 127.3(5) . . ?
N2 C13 C12 107.4(5) . . ?
N2 C13 C15 122.7(5) . . ?
C12 C13 C15 130.0(5) . . ?
N1 C14 C12 111.1(5) . . ?
N1 C14 C18 118.9(8) . . ?
N1 C14 C17 119.4(7) . . ?
C12 C14 C18 126.6(7) . . ?
C12 C14 C17 126.7(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C0AA O3 124.1(7) 6_564 . ?
O3 C0AA C19 118.0(4) . . ?
O3 C0AA C19 118.0(4) 6_564 . ?
C20 C19 C0AA 120.8(3) 6_564 . ?
C20 C19 C0AA 120.8(3) . . ?
C20 C19 C20 118.5(7) . 6_564 ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C21 118.7(7) . 6_564 ?
C21 C22 C23 120.7(4) . . ?
C21 C22 C23 120.7(4) 6_564 . ?
C24 C23 C22 127.8(3) . . ?
C24 C23 C22 127.8(3) 6_564 . ?
C24 C23 C24 104.4(6) . 6_564 ?
N3 C24 C23 109.3(5) . . ?
N3 C24 C25 121.9(5) . . ?
C23 C24 C25 128.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C38 120.0 . . ?
C38 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C39 119.9(4) . . ?
C37 C38 C33 120.0 . . ?
C37 C38 C39 120.1(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C31 120.0 . . ?
C31 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C32 120.0(4) . . ?
C30 C31 C26 120.0 . . ?
C30 C31 C32 119.9(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?


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

data_1meoh
_database_code_depnum_ccdc_archive 'CCDC 1855279'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-08-27 downloaded from the CCDC.
;
_audit_creation_date             2018-07-11
_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         'C36 H32 N6 O6 Zn2, 2(C1 H4 O1), 2(C O)'
_chemical_formula_sum            'C40 H48 N6 O10 Zn2'
_chemical_formula_weight         903.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.3668(17)
_cell_length_b                   16.5004(10)
_cell_length_c                   22.5401(13)
_cell_angle_alpha                90
_cell_angle_beta                 126.7490(10)
_cell_angle_gamma                90
_cell_volume                     8453.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.686
_cell_measurement_theta_min      2.192
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21239
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.525
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6885
_reflns_number_total             8234
_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       'SAINT V6.36A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V6.36A (?, 2016)'
_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         1.437
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.084
_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)+(0.0717P)²+28.7355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-C40 = O9A-C39A = O9-C39 = O7-C37 = O7A-C37A = O8-C38
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C40A \\sim O10 \\sim C40 \\sim C39A \\sim O9A \\sim O9 \\sim C39: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C38 \\sim O8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O7 \\sim C37 \\sim C37A \\sim O7A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(O10A)=Sof(H10A)=Sof(O9A)=Sof(H9A)=
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(1)
 Sof(O10)=Sof(H10)=Sof(O9)=Sof(H9)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
 Sof(C37A)=Sof(O7A)=1-FVAR(2)
 Sof(C37)=Sof(O7)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C3(H3A), C4(H4), C6(H6), C7(H7), C15(H15), C16(H16), C18(H18),
  C19(H19), C27(H27), C28(H28), C30(H30), C31(H31)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F)
5.c Idealised tetrahedral OH refined as rotating group:
 O10(H10), O9(H9), O10A(H10A), O9A(H9A)
;
_atom_sites_solution_hydrogens   geom
_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 0.60518(2) 0.13180(2) 0.62926(2) 0.01819(12) Uani 1 1 d . . . . .
Zn2 Zn 0.60486(2) 0.34080(2) 0.59117(2) 0.01986(12) Uani 1 1 d . . . . .
N1 N 1.03227(12) 0.30797(18) 1.05737(16) 0.0226(6) Uani 1 1 d . . . . .
N2 N 1.03487(12) 0.22793(18) 1.04280(16) 0.0227(6) Uani 1 1 d . . . . .
N3 N 0.67596(13) 0.02119(19) 0.61138(16) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.6897 0.0018 0.6553 0.028 Uiso 1 1 calc R . . . .
N4 N 0.63914(13) 0.08553(18) 0.57974(15) 0.0217(6) Uani 1 1 d . . . . .
N5 N 0.64053(14) 0.51219(18) 0.17937(17) 0.0260(7) Uani 1 1 d . . . . .
H5 H 0.6563 0.4952 0.1578 0.031 Uiso 1 1 calc R . . . .
N6 N 0.60651(14) 0.5796(2) 0.15879(17) 0.0291(7) Uani 1 1 d . . . . .
O1 O 0.66423(10) 0.20128(15) 0.71395(13) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.68229(10) 0.28939(16) 0.65573(13) 0.0276(6) Uani 1 1 d . . . . .
O3 O 0.59998(11) -0.04857(15) 0.18589(13) 0.0254(5) Uani 1 1 d . . . . .
O4 O 0.69417(11) -0.01157(16) 0.24581(13) 0.0274(6) Uani 1 1 d . . . . .
O5 O 0.60919(13) 0.38447(16) 0.51554(14) 0.0325(6) Uani 1 1 d . . . . .
O6 O 0.64578(13) 0.50676(17) 0.56321(15) 0.0350(7) Uani 1 1 d . . . . .
C1 C 0.69756(15) 0.2492(2) 0.71196(19) 0.0234(7) Uani 1 1 d . . . . .
C2 C 0.75981(14) 0.2580(2) 0.77936(18) 0.0213(7) Uani 1 1 d . . . . .
C3 C 0.79459(16) 0.3202(2) 0.7842(2) 0.0261(8) Uani 1 1 d . . . . .
H3A H 0.7782 0.3590 0.7454 0.031 Uiso 1 1 calc R . . . .
C4 C 0.85321(15) 0.3266(2) 0.8450(2) 0.0241(8) Uani 1 1 d . . . . .
H4 H 0.8764 0.3704 0.8483 0.029 Uiso 1 1 calc R . . . .
C5 C 0.87821(15) 0.2683(2) 0.90164(19) 0.0246(8) Uani 1 1 d . . . . .
C6 C 0.84261(16) 0.2064(2) 0.8972(2) 0.0261(8) Uani 1 1 d . . . . .
H6 H 0.8589 0.1674 0.9357 0.031 Uiso 1 1 calc R . . . .
C7 C 0.78364(15) 0.2013(2) 0.83686(19) 0.0244(8) Uani 1 1 d . . . . .
H7 H 0.7596 0.1596 0.8347 0.029 Uiso 1 1 calc R . . . .
C8 C 0.94166(15) 0.2695(2) 0.96316(19) 0.0232(7) Uani 1 1 d . . . . .
C9 C 0.97656(15) 0.3331(2) 1.0097(2) 0.0248(8) Uani 1 1 d . . . . .
C10 C 0.98039(16) 0.2048(2) 0.9860(2) 0.0270(8) Uani 1 1 d . . . . .
C11 C 0.95929(17) 0.4179(3) 1.0118(3) 0.0422(11) Uani 1 1 d . . . . .
H11A H 0.9906 0.4433 1.0588 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.9228 0.4172 1.0074 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.9532 0.4488 0.9706 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.96906(19) 0.1199(3) 0.9561(3) 0.0458(12) Uani 1 1 d . . . . .
H12A H 1.0054 0.0971 0.9671 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.9387 0.1208 0.9024 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.9557 0.0863 0.9793 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.64942(16) -0.0214(2) 0.24280(19) 0.0231(7) Uani 1 1 d . . . . .
C14 C 0.65167(16) -0.0028(2) 0.31021(19) 0.0227(7) Uani 1 1 d . . . . .
C15 C 0.60039(17) -0.0039(2) 0.3053(2) 0.0291(8) Uani 1 1 d . . . . .
H15 H 0.5636 -0.0147 0.2592 0.035 Uiso 1 1 calc R . . . .
C16 C 0.60311(17) 0.0106(3) 0.3675(2) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.5678 0.0113 0.3635 0.037 Uiso 1 1 calc R . . . .
C17 C 0.65683(16) 0.0244(2) 0.43660(19) 0.0240(7) Uani 1 1 d . . . . .
C18 C 0.70775(17) 0.0255(2) 0.4407(2) 0.0293(8) Uani 1 1 d . . . . .
H18 H 0.7447 0.0355 0.4868 0.035 Uiso 1 1 calc R . . . .
C19 C 0.70519(17) 0.0122(2) 0.3781(2) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.7403 0.0134 0.3816 0.036 Uiso 1 1 calc R . . . .
C20 C 0.65918(15) 0.0369(2) 0.50369(19) 0.0238(7) Uani 1 1 d . . . . .
C21 C 0.62811(16) 0.0958(2) 0.51324(19) 0.0246(8) Uani 1 1 d . . . . .
C22 C 0.68905(16) -0.0095(2) 0.56760(19) 0.0248(8) Uani 1 1 d . . . . .
C23 C 0.58934(19) 0.1622(3) 0.4621(2) 0.0331(9) Uani 1 1 d . . . . .
H23A H 0.5492 0.1536 0.4464 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.5893 0.1621 0.4185 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.6041 0.2144 0.4876 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.72656(18) -0.0833(3) 0.5887(2) 0.0335(9) Uani 1 1 d . . . . .
H24A H 0.7614 -0.0784 0.6403 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.7388 -0.0883 0.5564 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.7040 -0.1314 0.5834 0.050 Uiso 1 1 calc GR . . . .
C25 C 0.62591(16) 0.4557(2) 0.5138(2) 0.0255(8) Uani 1 1 d . . . . .
C26 C 0.62085(17) 0.4740(2) 0.4450(2) 0.0294(8) Uani 1 1 d . . . . .
C27 C 0.63311(18) 0.5514(2) 0.4331(2) 0.0316(9) Uani 1 1 d . . . . .
H27 H 0.6438 0.5933 0.4679 0.038 Uiso 1 1 calc R . . . .
C28 C 0.62967(19) 0.5669(2) 0.3705(2) 0.0343(9) Uani 1 1 d . . . . .
H28 H 0.6372 0.6202 0.3622 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6154(2) 0.5066(3) 0.3194(2) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.6018(2) 0.4301(3) 0.3306(3) 0.0506(13) Uani 1 1 d . . . . .
H30 H 0.5908 0.3882 0.2955 0.061 Uiso 1 1 calc R . . . .
C31 C 0.6043(2) 0.4146(3) 0.3930(2) 0.0450(12) Uani 1 1 d . . . . .
H31 H 0.5945 0.3622 0.3999 0.054 Uiso 1 1 calc R . . . .
C32 C 0.6170(2) 0.5213(2) 0.2555(2) 0.0336(9) Uani 1 1 d . . . . .
C33 C 0.59257(19) 0.5861(3) 0.2062(2) 0.0347(9) Uani 1 1 d . . . . .
C34 C 0.64712(19) 0.4748(2) 0.2367(2) 0.0307(9) Uani 1 1 d . . . . .
C35 C 0.5550(3) 0.6537(3) 0.1999(3) 0.0583(15) Uani 1 1 d . . . . .
H35A H 0.5799 0.7004 0.2283 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.5338 0.6362 0.2195 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.5268 0.6690 0.1478 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.6823(2) 0.3995(3) 0.2692(2) 0.0421(11) Uani 1 1 d . . . . .
H36A H 0.6576 0.3526 0.2412 0.063 Uiso 1 1 calc GR . . . .
H36B H 0.6968 0.3949 0.3209 0.063 Uiso 1 1 calc GR . . . .
H36C H 0.7158 0.4015 0.2670 0.063 Uiso 1 1 calc GR . . . .
O10 O 0.7602(4) 0.2634(7) 0.5905(5) 0.094(3) Uiso 0.618(7) 1 d D U P A 1
H10 H 0.7306 0.2553 0.5467 0.141 Uiso 0.618(7) 1 calc GR . P A 1
O9 O 0.9736(5) 0.2322(7) 0.7919(7) 0.138(4) Uiso 0.618(7) 1 d D U P A 1
H9 H 0.9867 0.2278 0.7670 0.207 Uiso 0.618(7) 1 calc GR . P A 1
C39 C 0.9385(4) 0.2957(7) 0.7687(6) 0.067(3) Uiso 0.618(7) 1 d D U P A 1
H39A H 0.9590 0.3402 0.8041 0.101 Uiso 0.618(7) 1 calc GR . P A 1
H39B H 0.9031 0.2814 0.7646 0.101 Uiso 0.618(7) 1 calc GR . P A 1
H39C H 0.9273 0.3126 0.7202 0.101 Uiso 0.618(7) 1 calc GR . P A 1
C40 C 0.8124(5) 0.2477(8) 0.5965(7) 0.092(4) Uiso 0.618(7) 1 d D U P A 1
H40A H 0.8410 0.2911 0.6251 0.138 Uiso 0.618(7) 1 calc GR . P A 1
H40B H 0.8027 0.2456 0.5469 0.138 Uiso 0.618(7) 1 calc GR . P A 1
H40C H 0.8292 0.1957 0.6216 0.138 Uiso 0.618(7) 1 calc GR . P A 1
C40A C 0.7391(15) 0.229(2) 0.5823(19) 0.131(8) Uiso 0.382(7) 1 d . U P A 2
H40D H 0.7613 0.1960 0.5708 0.196 Uiso 0.382(7) 1 calc GR . P A 2
H40E H 0.7083 0.1962 0.5778 0.196 Uiso 0.382(7) 1 calc GR . P A 2
H40F H 0.7657 0.2499 0.6330 0.196 Uiso 0.382(7) 1 calc GR . P A 2
O10A O 0.7119(5) 0.2974(7) 0.5305(6) 0.067(3) Uiso 0.382(7) 1 d . . P A 2
H10A H 0.6928 0.3258 0.5402 0.100 Uiso 0.382(7) 1 calc GR . P A 2
O9A O 0.9309(4) 0.2692(6) 0.7073(5) 0.052(3) Uiso 0.382(7) 1 d D U P A 2
H9A H 0.9518 0.2819 0.7524 0.079 Uiso 0.382(7) 1 calc GR . P A 2
C39A C 0.8709(9) 0.2886(19) 0.6743(16) 0.154(8) Uiso 0.382(7) 1 d D U P A 2
H39D H 0.8565 0.2545 0.6959 0.231 Uiso 0.382(7) 1 calc GR . P A 2
H39E H 0.8471 0.2789 0.6208 0.231 Uiso 0.382(7) 1 calc GR . P A 2
H39F H 0.8679 0.3458 0.6834 0.231 Uiso 0.382(7) 1 calc GR . P A 2
C37 C 0.5657(11) -0.2030(15) 0.3828(14) 0.195(8) Uiso 0.680(14) 1 d D U P B 1
O7 O 0.5566(8) -0.2155(12) 0.3118(11) 0.268(9) Uiso 0.680(14) 1 d D U P B 1
C37A C 0.620(3) -0.209(4) 0.450(4) 0.235(15) Uiso 0.320(14) 1 d D U P B 2
O7A O 0.673(3) -0.260(3) 0.496(3) 0.33(2) Uiso 0.320(14) 1 d D U P B 2
O8 O 0.6685(8) 0.2324(11) 0.8542(11) 0.333(8) Uiso 1 1 d D U . . .
C38 C 0.7258(13) 0.226(2) 0.9370(14) 0.398(13) Uiso 1 1 d D U . . .


_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 N1 1.970(3) 8_455 ?
Zn1 N4 2.011(3) . ?
Zn1 O1 1.984(2) . ?
Zn1 O3 1.940(2) 6_556 ?
Zn2 N2 1.956(3) 8_455 ?
Zn2 N6 1.992(3) 6_566 ?
Zn2 O2 1.959(2) . ?
Zn2 O5 1.921(3) . ?
N1 Zn1 1.970(3) 8_556 ?
N1 N2 1.373(4) . ?
N1 C9 1.339(5) . ?
N2 Zn2 1.956(3) 8_556 ?
N2 C10 1.343(5) . ?
N3 N4 1.355(4) . ?
N3 C22 1.344(5) . ?
N4 C21 1.346(4) . ?
N5 N6 1.359(4) . ?
N5 C34 1.339(5) . ?
N6 Zn2 1.992(3) 6_565 ?
N6 C33 1.348(5) . ?
O1 C1 1.253(4) . ?
O2 C1 1.256(4) . ?
O3 Zn1 1.940(2) 6 ?
O3 C13 1.289(4) . ?
O4 C13 1.241(4) . ?
O5 C25 1.276(4) . ?
O6 C25 1.232(5) . ?
C1 C2 1.496(5) . ?
C2 C3 1.383(5) . ?
C2 C7 1.400(5) . ?
C3 C4 1.388(5) . ?
C4 C5 1.406(5) . ?
C5 C6 1.397(5) . ?
C5 C8 1.475(5) . ?
C6 C7 1.390(5) . ?
C8 C9 1.392(5) . ?
C8 C10 1.391(5) . ?
C9 C11 1.493(5) . ?
C10 C12 1.504(5) . ?
C13 C14 1.513(5) . ?
C14 C15 1.392(5) . ?
C14 C19 1.388(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.399(5) . ?
C17 C18 1.392(5) . ?
C17 C20 1.488(5) . ?
C18 C19 1.386(5) . ?
C20 C21 1.413(5) . ?
C20 C22 1.386(5) . ?
C21 C23 1.490(5) . ?
C22 C24 1.494(5) . ?
C25 C26 1.499(5) . ?
C26 C27 1.391(5) . ?
C26 C31 1.378(6) . ?
C27 C28 1.379(5) . ?
C28 C29 1.387(6) . ?
C29 C30 1.388(6) . ?
C29 C32 1.485(5) . ?
C30 C31 1.390(6) . ?
C32 C33 1.392(6) . ?
C32 C34 1.392(6) . ?
C33 C35 1.489(6) . ?
C34 C36 1.483(6) . ?
O10 C40 1.427(11) . ?
O9 C39 1.319(12) . ?
C40A O10A 1.47(3) . ?
O9A C39A 1.427(17) . ?
C37 O7 1.474(16) . ?
C37A O7A 1.47(2) . ?
O8 C38 1.584(18) . ?

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 N4 110.54(12) 8_455 . ?
N1 Zn1 O1 111.49(12) 8_455 . ?
O1 Zn1 N4 110.15(11) . . ?
O3 Zn1 N1 116.28(11) 6_556 8_455 ?
O3 Zn1 N4 110.28(11) 6_556 . ?
O3 Zn1 O1 97.40(10) 6_556 . ?
N2 Zn2 N6 111.11(13) 8_455 6_566 ?
N2 Zn2 O2 118.43(12) 8_455 . ?
O2 Zn2 N6 102.40(12) . 6_566 ?
O5 Zn2 N2 107.78(12) . 8_455 ?
O5 Zn2 N6 116.55(12) . 6_566 ?
O5 Zn2 O2 100.54(12) . . ?
N2 N1 Zn1 120.1(2) . 8_556 ?
C9 N1 Zn1 131.2(3) . 8_556 ?
C9 N1 N2 108.2(3) . . ?
N1 N2 Zn2 127.3(2) . 8_556 ?
C10 N2 Zn2 124.9(2) . 8_556 ?
C10 N2 N1 107.8(3) . . ?
C22 N3 N4 111.9(3) . . ?
N3 N4 Zn1 118.7(2) . . ?
C21 N4 Zn1 134.5(2) . . ?
C21 N4 N3 106.1(3) . . ?
C34 N5 N6 111.5(3) . . ?
N5 N6 Zn2 119.2(2) . 6_565 ?
C33 N6 Zn2 132.1(3) . 6_565 ?
C33 N6 N5 106.3(3) . . ?
C1 O1 Zn1 123.4(2) . . ?
C1 O2 Zn2 122.3(2) . . ?
C13 O3 Zn1 115.8(2) . 6 ?
C25 O5 Zn2 126.5(2) . . ?
O1 C1 O2 123.9(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 117.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 119.7(3) . . ?
C7 C2 C1 119.9(3) . . ?
C2 C3 C4 120.7(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C8 120.1(3) . . ?
C7 C6 C5 120.6(3) . . ?
C6 C7 C2 119.8(3) . . ?
C9 C8 C5 129.5(3) . . ?
C10 C8 C5 125.9(3) . . ?
C10 C8 C9 104.5(3) . . ?
N1 C9 C8 109.7(3) . . ?
N1 C9 C11 121.1(3) . . ?
C8 C9 C11 129.2(3) . . ?
N2 C10 C8 109.8(3) . . ?
N2 C10 C12 120.5(3) . . ?
C8 C10 C12 129.7(3) . . ?
O3 C13 C14 115.9(3) . . ?
O4 C13 O3 124.6(3) . . ?
O4 C13 C14 119.4(3) . . ?
C15 C14 C13 120.2(3) . . ?
C19 C14 C13 120.2(3) . . ?
C19 C14 C15 119.5(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 121.4(3) . . ?
C16 C17 C20 120.7(3) . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 C20 121.2(3) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C14 120.4(3) . . ?
C21 C20 C17 126.7(3) . . ?
C22 C20 C17 127.4(3) . . ?
C22 C20 C21 105.7(3) . . ?
N4 C21 C20 109.4(3) . . ?
N4 C21 C23 121.8(3) . . ?
C20 C21 C23 128.8(3) . . ?
N3 C22 C20 106.8(3) . . ?
N3 C22 C24 122.0(3) . . ?
C20 C22 C24 131.1(3) . . ?
O5 C25 C26 114.2(3) . . ?
O6 C25 O5 125.4(3) . . ?
O6 C25 C26 120.4(3) . . ?
C27 C26 C25 120.3(3) . . ?
C31 C26 C25 120.6(4) . . ?
C31 C26 C27 119.0(4) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 C29 121.6(4) . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 C32 121.7(4) . . ?
C30 C29 C32 119.8(4) . . ?
C29 C30 C31 120.0(4) . . ?
C26 C31 C30 121.1(4) . . ?
C33 C32 C29 127.6(4) . . ?
C33 C32 C34 106.4(3) . . ?
C34 C32 C29 125.9(4) . . ?
N6 C33 C32 109.3(4) . . ?
N6 C33 C35 121.1(4) . . ?
C32 C33 C35 129.6(4) . . ?
N5 C34 C32 106.5(3) . . ?
N5 C34 C36 121.8(4) . . ?
C32 C34 C36 131.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
