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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1574424'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H20 N3 O8 Zn'
_chemical_formula_weight         663.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3306(3)
_cell_length_b                   12.1953(6)
_cell_length_c                   13.9463(7)
_cell_angle_alpha                106.882(4)
_cell_angle_beta                 96.827(3)
_cell_angle_gamma                110.510(4)
_cell_volume                     1378.53(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3730
_cell_measurement_theta_min      3.176
_cell_measurement_theta_max      28.746

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             678
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.955
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12290
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         29.279
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6332
_reflns_number_gt                5202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0324P)²+0.6224P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6332
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2693(2) 0.0951(2) 0.40325(16) 0.0182(4) Uani 1 1 d . . . . .
C2 C 0.4201(3) 0.0993(2) 0.41783(17) 0.0229(5) Uani 1 1 d . . . . .
H2 H 0.4599 0.0748 0.3610 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5138(3) 0.1406(2) 0.51843(17) 0.0231(5) Uani 1 1 d . . . . .
H3 H 0.6158 0.1439 0.5271 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4586(3) 0.1762(2) 0.60411(17) 0.0211(5) Uani 1 1 d . . . . .
C5 C 0.2437(3) 0.2234(2) 0.67575(17) 0.0222(5) Uani 1 1 d . . . . .
H5 H 0.3053 0.2548 0.7429 0.027 Uiso 1 1 calc R U . . .
C6 C 0.0945(3) 0.2212(2) 0.65931(17) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.0554 0.2492 0.7155 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0011(3) 0.1772(2) 0.55909(17) 0.0234(5) Uani 1 1 d . . . . .
H7 H -0.1004 0.1750 0.5490 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0582(2) 0.1373(2) 0.47519(16) 0.0190(5) Uani 1 1 d . . . . .
C9 C 0.2111(2) 0.1375(2) 0.48973(16) 0.0177(4) Uani 1 1 d . . . . .
C10 C 0.3050(2) 0.1786(2) 0.59179(16) 0.0200(5) Uani 1 1 d . . . . .
C11 C 0.1716(3) 0.0495(2) 0.29713(16) 0.0206(5) Uani 1 1 d . . . . .
C12 C -0.0389(3) 0.0995(2) 0.36977(16) 0.0195(5) Uani 1 1 d . . . . .
C13 C -0.0509(2) 0.1287(2) 0.15250(16) 0.0201(5) Uani 1 1 d . . . . .
H13 H 0.0161 0.2094 0.1968 0.024 Uiso 1 1 calc R U . . .
C14 C -0.0635(2) 0.0296(2) 0.18399(16) 0.0182(4) Uani 1 1 d . . . . .
C15 C -0.1597(3) -0.0918(2) 0.11812(17) 0.0235(5) Uani 1 1 d . . . . .
H15 H -0.1664 -0.1602 0.1371 0.028 Uiso 1 1 calc R U . . .
C16 C -0.2454(3) -0.1078(2) 0.02334(17) 0.0259(5) Uani 1 1 d . . . . .
H16 H -0.3125 -0.1877 -0.0223 0.031 Uiso 1 1 calc R U . . .
C17 C -0.2305(3) -0.0046(2) -0.00281(16) 0.0215(5) Uani 1 1 d . . . . .
H17 H -0.2905 -0.0164 -0.0661 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8028(3) 0.3080(2) 0.83581(17) 0.0232(5) Uani 1 1 d . . . . .
H18 H 0.9080 0.3645 0.8571 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7142(3) 0.2901(2) 0.74161(17) 0.0237(5) Uani 1 1 d . . . . .
H19 H 0.7593 0.3343 0.7009 0.028 Uiso 1 1 calc R U . . .
C20 C 0.5562(3) 0.2051(2) 0.70802(16) 0.0204(5) Uani 1 1 d . . . . .
C21 C 0.4954(3) 0.1433(2) 0.77346(17) 0.0234(5) Uani 1 1 d . . . . .
H21 H 0.3905 0.0864 0.7542 0.028 Uiso 1 1 calc R U . . .
C22 C 0.5915(3) 0.1669(2) 0.86705(17) 0.0230(5) Uani 1 1 d . . . . .
H22 H 0.5490 0.1254 0.9100 0.028 Uiso 1 1 calc R U . . .
C23 C -0.2711(3) 0.3839(2) 0.28889(17) 0.0236(5) Uani 1 1 d . . . . .
C24 C -0.4034(3) 0.3372(2) 0.32460(18) 0.0275(5) Uani 1 1 d . . . . .
H24 H -0.4933 0.2695 0.2799 0.033 Uiso 1 1 calc R U . . .
C25 C -0.4017(3) 0.3920(2) 0.42798(18) 0.0270(5) Uani 1 1 d . . . . .
H25 H -0.4888 0.3588 0.4530 0.032 Uiso 1 1 calc R U . . .
C26 C -0.2697(3) 0.4962(2) 0.49312(17) 0.0233(5) Uani 1 1 d . . . . .
C27 C -0.1382(3) 0.5429(2) 0.45709(18) 0.0282(5) Uani 1 1 d . . . . .
H27 H -0.0495 0.6123 0.5012 0.034 Uiso 1 1 calc R U . . .
C28 C -0.1382(3) 0.4869(2) 0.35569(18) 0.0267(5) Uani 1 1 d . . . . .
H28 H -0.0490 0.5181 0.3319 0.032 Uiso 1 1 calc R U . . .
C29 C -0.2669(3) 0.3230(2) 0.17922(17) 0.0243(5) Uani 1 1 d . . . . .
C30 C -0.2614(3) 0.5623(2) 0.60355(18) 0.0257(5) Uani 1 1 d . . . . .
C31 C 0.3624(2) 0.4502(2) 0.03092(16) 0.0177(4) Uani 1 1 d . . . . .
C32 C 0.3549(3) 0.4770(2) -0.05908(17) 0.0222(5) Uani 1 1 d . . . . .
H32 H 0.2579 0.4616 -0.0989 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4917(3) 0.5266(2) -0.08991(17) 0.0224(5) Uani 1 1 d . . . . .
H33 H 0.4859 0.5445 -0.1503 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2142(2) 0.3925(2) 0.06376(16) 0.0193(5) Uani 1 1 d . . . . .
N1 N 0.0235(2) 0.05573(17) 0.28680(13) 0.0174(4) Uani 1 1 d . . . . .
N2 N -0.1327(2) 0.11261(17) 0.05953(13) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.7438(2) 0.24743(17) 0.89814(13) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.2134(2) 0.00740(18) 0.22067(12) 0.0349(4) Uani 1 1 d . . . . .
O2 O -0.16746(18) 0.10303(16) 0.35351(12) 0.0278(4) Uani 1 1 d . . . . .
O3 O -0.13711(19) 0.37759(15) 0.15578(12) 0.0276(4) Uani 1 1 d . . . . .
O4 O -0.3801(2) 0.22779(17) 0.11907(12) 0.0333(4) Uani 1 1 d . . . . .
O5 O -0.1864(2) 0.67417(16) 0.64628(13) 0.0353(4) Uani 1 1 d . . . . .
O6 O -0.3422(2) 0.48881(16) 0.64932(12) 0.0326(4) Uani 1 1 d . . . . .
H101 H -0.3212 0.5283 0.7115 0.049 Uiso 1 1 calc R U . . .
O7 O 0.08450(17) 0.35356(16) -0.00412(12) 0.0249(4) Uani 1 1 d . . . . .
O8 O 0.22129(18) 0.38179(16) 0.14930(12) 0.0264(4) Uani 1 1 d . . . . .
Zn01 Zn -0.11297(3) 0.27184(2) 0.03114(2) 0.01933(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
C1 C2 1.377(3) . ?
C1 C9 1.417(3) . ?
C1 C11 1.475(3) . ?
C2 C3 1.406(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(3) . ?
C3 H3 0.9300 . ?
C4 C10 1.435(3) . ?
C4 C20 1.490(3) . ?
C5 C6 1.373(3) . ?
C5 C10 1.415(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.416(3) . ?
C8 C12 1.480(3) . ?
C9 C10 1.423(3) . ?
C11 O1 1.214(3) . ?
C11 N1 1.404(3) . ?
C12 O2 1.212(2) . ?
C12 N1 1.408(3) . ?
C13 N2 1.347(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 N1 1.447(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 N2 1.345(3) . ?
C17 H17 0.9300 . ?
C18 N3 1.344(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
C22 N3 1.342(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(3) . ?
C23 C28 1.391(3) . ?
C23 C29 1.506(3) . ?
C24 C25 1.397(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(3) . ?
C26 C30 1.495(3) . ?
C27 C28 1.380(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O4 1.238(3) . ?
C29 O3 1.293(3) . ?
C30 O5 1.210(3) . ?
C30 O6 1.324(3) . ?
C31 C32 1.386(3) . ?
C31 C33 1.393(3) 2_665 ?
C31 C34 1.507(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9300 . ?
C33 C31 1.393(3) 2_665 ?
C33 H33 0.9300 . ?
C34 O8 1.234(3) . ?
C34 O7 1.285(2) . ?
N2 Zn01 2.0433(19) . ?
N3 Zn01 2.0312(18) 1_656 ?
O3 Zn01 1.9313(15) . ?
O6 H101 0.8200 . ?
O7 Zn01 1.9604(15) . ?
Zn01 N3 2.0312(18) 1_454 ?

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
C2 C1 C9 119.96(19) . . ?
C2 C1 C11 119.37(19) . . ?
C9 C1 C11 120.65(18) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C10 119.6(2) . . ?
C3 C4 C20 119.10(19) . . ?
C10 C4 C20 121.18(19) . . ?
C6 C5 C10 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C10 C5 H5 119.6 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 C12 119.31(19) . . ?
C9 C8 C12 120.41(19) . . ?
C8 C9 C1 120.23(19) . . ?
C8 C9 C10 119.58(19) . . ?
C1 C9 C10 120.18(19) . . ?
C5 C10 C9 118.20(19) . . ?
C5 C10 C4 123.5(2) . . ?
C9 C10 C4 118.32(19) . . ?
O1 C11 N1 119.93(19) . . ?
O1 C11 C1 123.2(2) . . ?
N1 C11 C1 116.89(18) . . ?
O2 C12 N1 120.33(19) . . ?
O2 C12 C8 122.9(2) . . ?
N1 C12 C8 116.78(18) . . ?
N2 C13 C14 122.1(2) . . ?
N2 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 119.9(2) . . ?
C13 C14 N1 118.44(19) . . ?
C15 C14 N1 121.6(2) . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
N2 C17 C16 122.6(2) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N3 C18 C19 123.0(2) . . ?
N3 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 119.4(2) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 117.4(2) . . ?
C21 C20 C4 121.1(2) . . ?
C19 C20 C4 121.5(2) . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N3 C22 C21 122.4(2) . . ?
N3 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C28 119.7(2) . . ?
C24 C23 C29 121.0(2) . . ?
C28 C23 C29 119.3(2) . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 C30 117.0(2) . . ?
C25 C26 C30 122.8(2) . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.3(2) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
O4 C29 O3 124.5(2) . . ?
O4 C29 C23 121.1(2) . . ?
O3 C29 C23 114.4(2) . . ?
O5 C30 O6 123.6(2) . . ?
O5 C30 C26 121.8(2) . . ?
O6 C30 C26 114.5(2) . . ?
C32 C31 C33 119.4(2) . 2_665 ?
C32 C31 C34 120.82(19) . . ?
C33 C31 C34 119.7(2) 2_665 . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C31 120.4(2) . 2_665 ?
C32 C33 H33 119.8 . . ?
C31 C33 H33 119.8 2_665 . ?
O8 C34 O7 123.9(2) . . ?
O8 C34 C31 120.87(19) . . ?
O7 C34 C31 115.22(19) . . ?
C11 N1 C12 124.86(17) . . ?
C11 N1 C14 117.57(17) . . ?
C12 N1 C14 117.13(16) . . ?
C17 N2 C13 118.1(2) . . ?
C17 N2 Zn01 125.22(15) . . ?
C13 N2 Zn01 116.42(14) . . ?
C22 N3 C18 118.00(19) . . ?
C22 N3 Zn01 121.86(16) . 1_656 ?
C18 N3 Zn01 120.05(15) . 1_656 ?
C29 O3 Zn01 112.37(14) . . ?
C30 O6 H101 109.5 . . ?
C34 O7 Zn01 117.58(14) . . ?
O3 Zn01 O7 112.54(7) . . ?
O3 Zn01 N3 114.96(7) . 1_454 ?
O7 Zn01 N3 95.27(7) . 1_454 ?
O3 Zn01 N2 104.14(7) . . ?
O7 Zn01 N2 114.18(7) . . ?
N3 Zn01 N2 116.14(7) 1_454 . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.069

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1574426'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N3 O11 Zn'
_chemical_formula_weight         678.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9165(6)
_cell_length_b                   11.2086(8)
_cell_length_c                   15.7088(13)
_cell_angle_alpha                69.766(7)
_cell_angle_beta                 83.974(6)
_cell_angle_gamma                65.283(6)
_cell_volume                     1486.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3105
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      28.435

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92218
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12259
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         29.359
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6883
_reflns_number_gt                5495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+7.0274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6883
_refine_ls_number_parameters     541
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001

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
C1 C 0.2254(12) -0.0516(12) 0.5163(7) 0.028(2) Uani 0.6 1 d . . P A 1
C2 C 0.1658(11) -0.1114(10) 0.5928(6) 0.029(2) Uani 0.6 1 d . . P A 1
H2 H 0.1300 -0.1761 0.5931 0.035 Uiso 0.6 1 calc R U P A 1
C3 C 0.159(3) -0.076(3) 0.6712(14) 0.024(4) Uani 0.6 1 d . . P A 1
H3 H 0.1179 -0.1170 0.7230 0.028 Uiso 0.6 1 calc R U P A 1
C4 C 0.2103(12) 0.0194(12) 0.6724(7) 0.030(2) Uani 0.6 1 d . . P A 1
C5 C 0.2792(11) 0.0822(9) 0.5943(7) 0.029(2) Uani 0.6 1 d . . P A 1
C6 C 0.3388(14) 0.1779(11) 0.5895(7) 0.032(2) Uani 0.6 1 d . . P A 1
H6 H 0.3354 0.2033 0.6404 0.039 Uiso 0.6 1 calc R U P A 1
C7 C 0.4015(13) 0.2355(10) 0.5138(6) 0.036(2) Uani 0.6 1 d . . P A 1
H7 H 0.4400 0.2982 0.5139 0.043 Uiso 0.6 1 calc R U P A 1
C8 C 0.4072(12) 0.1995(10) 0.4362(6) 0.032(2) Uani 0.6 1 d . . P A 1
H8 H 0.4522 0.2360 0.3850 0.038 Uiso 0.6 1 calc R U P A 1
C9 C 0.3450(11) 0.1084(10) 0.4363(6) 0.0270(19) Uani 0.6 1 d . . P A 1
C10 C 0.2821(12) 0.0467(10) 0.5145(8) 0.027(2) Uani 0.6 1 d . . P A 1
C11 C 0.2233(12) -0.0830(11) 0.4315(7) 0.029(2) Uani 0.6 1 d . . P A 1
C12 C 0.3508(17) 0.0795(15) 0.3499(11) 0.022(3) Uani 0.6 1 d . . P A 1
C1' C 0.2709(17) 0.0714(17) 0.4680(11) 0.024(3) Uani 0.4 1 d . . P A 2
C2' C 0.3061(19) 0.1623(17) 0.4913(9) 0.036(3) Uani 0.4 1 d . U P A 2
H2' H 0.3459 0.2183 0.4482 0.043 Uiso 0.4 1 calc R U P A 2
C3' C 0.284(2) 0.173(2) 0.5785(12) 0.031(4) Uiso 0.4 1 d . U P A 2
H3' H 0.3080 0.2359 0.5924 0.038 Uiso 0.4 1 calc R U P A 2
C4' C 0.2249(15) 0.0895(18) 0.6445(10) 0.022(3) Uani 0.4 1 d . U P A 2
C5' C 0.1876(15) -0.0064(15) 0.6251(9) 0.022(3) Uani 0.4 1 d . U P A 2
C6' C 0.133(5) -0.098(5) 0.690(3) 0.027(6) Uani 0.4 1 d . . P A 2
H6' H 0.1190 -0.0946 0.7489 0.032 Uiso 0.4 1 calc R U P A 2
C7' C 0.1020(14) -0.1921(12) 0.6676(8) 0.022(3) Uani 0.4 1 d . . P A 2
H7' H 0.0692 -0.2532 0.7117 0.026 Uiso 0.4 1 calc R U P A 2
C8' C 0.1185(13) -0.1970(13) 0.5797(8) 0.019(2) Uani 0.4 1 d . . P A 2
H8' H 0.0919 -0.2579 0.5648 0.023 Uiso 0.4 1 calc R U P A 2
C9' C 0.1744(14) -0.1116(13) 0.5141(8) 0.019(2) Uani 0.4 1 d . . P A 2
C10' C 0.2102(18) -0.0131(18) 0.5333(11) 0.021(4) Uiso 0.4 1 d . . P A 2
C11' C 0.299(2) 0.061(2) 0.3751(12) 0.022(4) Uani 0.4 1 d . . P A 2
C12' C 0.187(2) -0.120(2) 0.4229(13) 0.017(4) Uiso 0.4 1 d . . P A 2
C13 C 0.1995(5) 0.0699(5) 0.1962(3) 0.0215(10) Uani 1 1 d . . . . .
H13 H 0.1446 0.1558 0.2038 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2762(6) -0.0422(6) 0.2706(3) 0.0245(11) Uani 1 1 d . . . . .
C15 C 0.3611(6) -0.1704(6) 0.2604(4) 0.0303(12) Uani 1 1 d . . . . .
H15 H 0.4149 -0.2474 0.3095 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3633(8) -0.1803(6) 0.1751(4) 0.0383(15) Uani 1 1 d . . . . .
H16 H 0.4186 -0.2647 0.1656 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2821(7) -0.0631(6) 0.1041(4) 0.0333(13) Uani 1 1 d . . . . .
H17 H 0.2845 -0.0709 0.0469 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2884(6) 0.1022(7) 0.8737(4) 0.0330(13) Uani 1 1 d . . . . .
H18 H 0.3690 0.0871 0.9077 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3159(7) 0.0570(9) 0.7996(4) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.4129 0.0103 0.7853 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1962(8) 0.0826(9) 0.7466(5) 0.058(2) Uani 1 1 d . U . . .
C21 C 0.0532(7) 0.1472(7) 0.7733(4) 0.0437(17) Uani 1 1 d . . . . .
H21 H -0.0292 0.1631 0.7407 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0360(6) 0.1872(6) 0.8487(4) 0.0314(13) Uani 1 1 d . . . . .
H22 H -0.0599 0.2306 0.8659 0.038 Uiso 1 1 calc R U . . .
C23 C -0.5589(5) 0.3331(5) 1.0808(3) 0.0203(10) Uani 1 1 d . . . . .
C24 C -0.4128(5) 0.3100(5) 1.0578(3) 0.0215(10) Uani 1 1 d . . . . .
H24 H -0.3727 0.2724 1.0120 0.026 Uiso 1 1 calc R U . . .
C25 C -0.3254(5) 0.3427(5) 1.1031(4) 0.0234(10) Uani 1 1 d . . . . .
C26 C -0.3858(6) 0.3978(6) 1.1719(4) 0.0284(12) Uani 1 1 d . . . . .
H26 H -0.3283 0.4190 1.2027 0.034 Uiso 1 1 calc R U . . .
C27 C -0.5319(6) 0.4215(6) 1.1952(4) 0.0313(12) Uani 1 1 d . . . . .
C28 C -0.6183(6) 0.3893(6) 1.1491(4) 0.0273(11) Uani 1 1 d . . . . .
H28 H -0.7161 0.4057 1.1644 0.033 Uiso 1 1 calc R U . . .
C29 C -0.6476(6) 0.2889(6) 1.0348(3) 0.0246(11) Uani 1 1 d . . . . .
C30 C -0.1655(6) 0.3149(6) 1.0804(4) 0.0323(13) Uani 1 1 d . . . . .
C31 C -0.5920(8) 0.4723(8) 1.2717(5) 0.0478(18) Uani 1 1 d . . . . .
N1 N 0.284(2) -0.015(2) 0.3546(14) 0.024(4) Uani 0.6 1 d . . P A 1
N1' N 0.250(3) -0.034(3) 0.361(2) 0.016(4) Uani 0.4 1 d . . P A 2
N2 N 0.2007(5) 0.0605(5) 0.1135(3) 0.0228(9) Uani 1 1 d . . . . .
N3 N 0.1510(5) 0.1667(5) 0.8988(3) 0.0228(9) Uani 1 1 d . . . . .
O1 O 0.1751(10) -0.1661(11) 0.4276(6) 0.036(2) Uani 0.6 1 d . . P A 1
O2 O 0.4032(10) 0.1243(11) 0.2843(6) 0.033(2) Uani 0.6 1 d . . P A 1
O1' O 0.353(2) 0.130(2) 0.3170(10) 0.034(4) Uani 0.4 1 d . . P A 2
O2' O 0.1530(12) -0.1965(12) 0.3980(7) 0.029(2) Uani 0.4 1 d . . P A 2
O3 O -0.7875(4) 0.3347(4) 1.0462(2) 0.0246(8) Uani 1 1 d . . . . .
O4 O -0.5832(5) 0.2136(5) 0.9888(3) 0.0442(12) Uani 1 1 d . . . . .
O5 O -0.1138(4) 0.2646(5) 1.0177(3) 0.0407(11) Uani 1 1 d . . . . .
O6 O -0.0922(4) 0.3407(4) 1.1263(4) 0.0449(12) Uani 1 1 d . . . . .
O7 O -0.5057(6) 0.4738(7) 1.3244(4) 0.0645(16) Uani 1 1 d . . . . .
O8 O -0.7305(6) 0.5113(8) 1.2827(5) 0.083(2) Uani 1 1 d . . . . .
H101 H -0.7805 0.5368 1.3240 0.125 Uiso 1 1 d R U . . .
O9 O -0.0002(4) 0.4572(4) 0.8975(2) 0.0264(8) Uani 1 1 d . . . . .
H102 H -0.0866 0.5100 0.9156 0.040 Uiso 1 1 d R U . . .
H103 H 0.0572 0.4971 0.8867 0.040 Uiso 1 1 d R U . . .
Zn1 Zn 0.09853(6) 0.25298(6) 1.00195(4) 0.01797(17) Uani 1 1 d . . . . .
O10 O 0.2998(14) 0.4457(13) 0.6361(8) 0.055(3) Uiso 0.42 1 d . . P . .
O11 O 0.1230(15) 0.5525(14) 0.4158(9) 0.054(3) Uiso 0.4 1 d . . P . .
O12 O 0.0266(15) 0.5296(14) 0.6943(9) 0.054(3) Uiso 0.39 1 d . . P . .
O13 O 0.3921(19) 0.5500(17) 0.4655(11) 0.056(4) Uiso 0.32 1 d . . P B -1
O14 O 0.076(2) 0.511(2) 0.5616(14) 0.053(5) Uiso 0.25 1 d . . P C -1
O15 O 0.152(3) 0.553(2) 0.4832(16) 0.054(6) Uiso 0.22 1 d . . 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
C1 C2 1.366(14) . ?
C1 C10 1.423(16) . ?
C1 C11 1.496(16) . ?
C2 C3 1.41(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.37(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.447(14) . ?
C4 C20 1.527(12) . ?
C5 C6 1.404(15) . ?
C5 C10 1.435(14) . ?
C6 C7 1.367(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(13) . ?
C9 C12 1.489(15) . ?
C11 O1 1.232(14) . ?
C11 N1 1.415(18) . ?
C12 O2 1.154(18) . ?
C12 N1 1.444(19) . ?
C1' C2' 1.37(2) . ?
C1' C10' 1.41(2) . ?
C1' C11' 1.49(2) . ?
C2' C3' 1.40(2) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.40(3) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.40(2) . ?
C4' C20 1.580(15) . ?
C5' C6' 1.42(3) . ?
C5' C10' 1.46(2) . ?
C6' C7' 1.37(4) . ?
C6' H6' 0.9300 . ?
C7' C8' 1.390(16) . ?
C7' H7' 0.9300 . ?
C8' C9' 1.389(18) . ?
C8' H8' 0.9300 . ?
C9' C10' 1.420(19) . ?
C9' C12' 1.46(2) . ?
C11' O1' 1.21(2) . ?
C11' N1' 1.43(2) . ?
C12' O2' 1.22(2) . ?
C12' N1' 1.41(3) . ?
C13 N2 1.338(6) . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(8) . ?
C14 N1' 1.44(3) . ?
C14 N1 1.47(2) . ?
C15 C16 1.379(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(8) . ?
C16 H16 0.9300 . ?
C17 N2 1.332(7) . ?
C17 H17 0.9300 . ?
C18 N3 1.340(7) . ?
C18 C19 1.382(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(9) . ?
C21 C22 1.376(7) . ?
C21 H21 0.9300 . ?
C22 N3 1.348(7) . ?
C22 H22 0.9300 . ?
C23 C28 1.386(7) . ?
C23 C24 1.392(7) . ?
C23 C29 1.512(7) . ?
C24 C25 1.402(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(8) . ?
C25 C30 1.512(7) . ?
C26 C27 1.393(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(7) . ?
C27 C31 1.470(8) . ?
C28 H28 0.9300 . ?
C29 O4 1.231(6) . ?
C29 O3 1.279(6) . ?
C30 O6 1.250(8) . ?
C30 O5 1.259(8) . ?
C31 O7 1.261(8) . ?
C31 O8 1.267(8) . ?
N2 Zn1 2.164(4) 1_554 ?
N3 Zn1 2.078(4) . ?
O3 Zn1 2.017(4) 1_455 ?
O5 Zn1 2.048(4) . ?
O8 H101 0.8316 . ?
O9 Zn1 2.181(4) . ?
O9 H102 0.8972 . ?
O9 H103 0.8329 . ?
Zn1 O3 2.017(4) 1_655 ?
Zn1 N2 2.164(4) 1_556 ?

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
C2 C1 C10 120.9(11) . . ?
C2 C1 C11 119.9(11) . . ?
C10 C1 C11 119.1(10) . . ?
C1 C2 C3 120.3(11) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.9(12) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.0(12) . . ?
C3 C4 C20 128.1(12) . . ?
C5 C4 C20 110.7(10) . . ?
C6 C5 C10 117.6(10) . . ?
C6 C5 C4 125.3(10) . . ?
C10 C5 C4 117.0(9) . . ?
C7 C6 C5 123.2(10) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 119.5(10) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.6(9) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.3(8) . . ?
C8 C9 C12 116.3(10) . . ?
C10 C9 C12 122.4(11) . . ?
C9 C10 C1 121.5(10) . . ?
C9 C10 C5 118.7(9) . . ?
C1 C10 C5 119.8(10) . . ?
O1 C11 N1 120.4(12) . . ?
O1 C11 C1 122.9(9) . . ?
N1 C11 C1 116.6(14) . . ?
O2 C12 N1 120.7(13) . . ?
O2 C12 C9 125.9(14) . . ?
N1 C12 C9 113.4(14) . . ?
C2' C1' C10' 119.1(15) . . ?
C2' C1' C11' 120.1(16) . . ?
C10' C1' C11' 120.8(15) . . ?
C3' C2' C1' 121.6(15) . . ?
C3' C2' H2' 119.2 . . ?
C1' C2' H2' 119.2 . . ?
C2' C3' C4' 120.4(17) . . ?
C2' C3' H3' 119.8 . . ?
C4' C3' H3' 119.8 . . ?
C5' C4' C3' 120.8(14) . . ?
C5' C4' C20 111.2(14) . . ?
C3' C4' C20 128.0(14) . . ?
C4' C5' C6' 123(2) . . ?
C4' C5' C10' 117.4(15) . . ?
C6' C5' C10' 119(2) . . ?
C7' C6' C5' 121(3) . . ?
C7' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
C6' C7' C8' 120.9(17) . . ?
C6' C7' H7' 119.6 . . ?
C8' C7' H7' 119.6 . . ?
C7' C8' C9' 120.5(11) . . ?
C7' C8' H8' 119.7 . . ?
C9' C8' H8' 119.7 . . ?
C8' C9' C10' 121.3(12) . . ?
C8' C9' C12' 117.8(14) . . ?
C10' C9' C12' 120.8(14) . . ?
C1' C10' C9' 121.8(14) . . ?
C1' C10' C5' 120.8(16) . . ?
C9' C10' C5' 117.3(14) . . ?
O1' C11' N1' 124(2) . . ?
O1' C11' C1' 123(2) . . ?
N1' C11' C1' 112.8(19) . . ?
O2' C12' N1' 119(2) . . ?
O2' C12' C9' 126.1(17) . . ?
N1' C12' C9' 115(2) . . ?
N2 C13 C14 122.7(5) . . ?
N2 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 N1' 120.6(13) . . ?
C15 C14 N1' 118.9(13) . . ?
C13 C14 N1 117.6(9) . . ?
C15 C14 N1 122.0(9) . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N2 C17 C16 123.2(5) . . ?
N2 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N3 C18 C19 122.9(5) . . ?
N3 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.2(5) . . ?
C21 C20 C4 116.6(7) . . ?
C19 C20 C4 124.0(7) . . ?
C21 C20 C4' 120.6(7) . . ?
C19 C20 C4' 117.3(7) . . ?
C22 C21 C20 118.8(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N3 C22 C21 123.4(5) . . ?
N3 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C28 C23 C24 119.4(5) . . ?
C28 C23 C29 120.9(4) . . ?
C24 C23 C29 119.6(4) . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.3(5) . . ?
C26 C25 C30 119.4(5) . . ?
C24 C25 C30 121.3(5) . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.9(5) . . ?
C26 C27 C31 119.9(5) . . ?
C28 C27 C31 120.2(5) . . ?
C23 C28 C27 120.4(5) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
O4 C29 O3 124.2(5) . . ?
O4 C29 C23 119.2(5) . . ?
O3 C29 C23 116.6(4) . . ?
O6 C30 O5 124.2(5) . . ?
O6 C30 C25 117.8(6) . . ?
O5 C30 C25 118.0(5) . . ?
O7 C31 O8 122.3(6) . . ?
O7 C31 C27 119.8(6) . . ?
O8 C31 C27 117.9(6) . . ?
C11 N1 C12 126.8(17) . . ?
C11 N1 C14 116.1(12) . . ?
C12 N1 C14 117.1(13) . . ?
C12' N1' C14 119(2) . . ?
C12' N1' C11' 129(3) . . ?
C14 N1' C11' 112.2(15) . . ?
C17 N2 C13 117.5(4) . . ?
C17 N2 Zn1 124.6(3) . 1_554 ?
C13 N2 Zn1 117.2(3) . 1_554 ?
C18 N3 C22 117.5(4) . . ?
C18 N3 Zn1 125.6(4) . . ?
C22 N3 Zn1 116.6(3) . . ?
C29 O3 Zn1 116.8(3) . 1_455 ?
C30 O5 Zn1 106.6(4) . . ?
C31 O8 H101 129.9 . . ?
Zn1 O9 H102 110.1 . . ?
Zn1 O9 H103 110.5 . . ?
H102 O9 H103 109.5 . . ?
O3 Zn1 O5 133.55(17) 1_655 . ?
O3 Zn1 N3 128.01(16) 1_655 . ?
O5 Zn1 N3 97.13(19) . . ?
O3 Zn1 N2 89.05(16) 1_655 1_556 ?
O5 Zn1 N2 96.37(17) . 1_556 ?
N3 Zn1 N2 97.13(16) . 1_556 ?
O3 Zn1 O9 85.81(14) 1_655 . ?
O5 Zn1 O9 85.57(16) . . ?
N3 Zn1 O9 87.83(15) . . ?
N2 Zn1 O9 174.38(15) 1_556 . ?

_refine_diff_density_max         1.535
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.122

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

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1574425'
_audit_update_record             
;
2018-06-23 deposited with the CCDC.
2018-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H48 N6 O17 Zn2'
_chemical_formula_weight         1495.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   22.9944(14)
_cell_length_b                   9.5069(6)
_cell_length_c                   14.6854(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.394(2)
_cell_angle_gamma                90
_cell_volume                     3204.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.17

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31915
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6471
_reflns_number_gt                5621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+69.6310P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6471
_refine_ls_number_parameters     452
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.1435
_refine_ls_wR_factor_ref         0.3086
_refine_ls_wR_factor_gt          0.3024
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2632(3) 0.7421(7) 0.3418(4) 0.062(3) Uani 1 1 d G U . . .
C2 C 0.2047(3) 0.7221(9) 0.3147(5) 0.075(4) Uani 1 1 d G U . . .
H2 H 0.1898 0.6315 0.3083 0.090 Uiso 1 1 calc R U . . .
C3 C 0.1686(3) 0.8377(8) 0.2973(4) 0.055(3) Uani 1 1 d G U . . .
H3 H 0.1296 0.8243 0.2793 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1910(3) 0.9734(7) 0.3070(4) 0.068(3) Uani 1 1 d G U . . .
C5 C 0.2494(2) 0.9934(5) 0.3340(3) 0.064(3) Uani 1 1 d G U . . .
C6 C 0.2856(2) 0.8778(6) 0.3514(3) 0.064(3) Uani 1 1 d G U . . .
C7 C 0.3440(3) 0.8978(7) 0.3784(5) 0.068(3) Uani 1 1 d G U . . .
C8 C 0.3664(3) 1.0334(8) 0.3881(5) 0.066(3) Uani 1 1 d G U . . .
H8 H 0.4054 1.0468 0.4061 0.080 Uiso 1 1 calc R U . . .
C9 C 0.3303(3) 1.1490(8) 0.3707(5) 0.072(4) Uani 1 1 d G U . . .
H9 H 0.3452 1.2396 0.3771 0.086 Uiso 1 1 calc R U . . .
C10 C 0.2718(3) 1.1290(7) 0.3436(4) 0.041(2) Uani 1 1 d G U . . .
H10 H 0.2477 1.2062 0.3320 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3001(5) 0.6078(18) 0.3647(7) 0.054(4) Uani 1 1 d . . . . .
C12 C 0.3810(9) 0.7843(14) 0.3938(8) 0.067(5) Uani 1 1 d . . . . .
C13 C 0.4256(4) 0.4708(10) 0.3370(6) 0.0277(19) Uani 1 1 d . . . . .
H13 H 0.4175 0.5024 0.2776 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3980(4) 0.5311(9) 0.4073(7) 0.0279(19) Uani 1 1 d . . . . .
C15 C 0.4084(4) 0.4852(10) 0.4958(6) 0.0286(19) Uani 1 1 d . . . . .
H15 H 0.3901 0.5269 0.5437 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4471(4) 0.3744(11) 0.5106(7) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.4547 0.3381 0.5689 0.041 Uiso 1 1 calc R U . . .
C17 C 0.4744(4) 0.3188(11) 0.4369(6) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.5008 0.2455 0.4470 0.038 Uiso 1 1 calc R U . . .
C18 C 0.0613(6) 1.2044(14) 0.3230(10) 0.068(5) Uani 1 1 d . . . . .
H18 H 0.0285 1.2018 0.3570 0.081 Uiso 1 1 calc R U . . .
C19 C 0.1018(8) 1.101(2) 0.3367(11) 0.109(8) Uani 1 1 d . . . . .
H19 H 0.0947 1.0258 0.3746 0.131 Uiso 1 1 calc R U . . .
C20 C 0.1539(6) 1.1100(19) 0.2936(8) 0.079(6) Uani 1 1 d . . . . .
C21 C 0.1602(5) 1.2218(15) 0.2375(7) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.1947 1.2322 0.2082 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1165(4) 1.3205(11) 0.2226(6) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.1222 1.3958 0.1838 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6439(4) -0.0589(11) 0.3521(6) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.6087 -0.0909 0.3255 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6529(4) 0.0824(11) 0.3656(6) 0.031(2) Uani 1 1 d . . . . .
C25 C 0.7065(4) 0.1337(11) 0.4044(6) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.7124 0.2299 0.4115 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7498(4) 0.0408(11) 0.4315(6) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.7847 0.0746 0.4581 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7418(4) -0.1052(11) 0.4197(6) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.7844(4) -0.2049(11) 0.4488(7) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.8193 -0.1742 0.4773 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7755(5) -0.3451(12) 0.4361(7) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.7229(5) -0.3939(12) 0.3937(7) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.7174 -0.4899 0.3848 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6800(4) -0.3023(11) 0.3656(7) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.6453 -0.3357 0.3379 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6884(4) -0.1555(10) 0.3788(6) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.6059(4) 0.1858(12) 0.3361(6) 0.034(2) Uani 1 1 d . . . . .
C34 C 0.8204(5) -0.4511(14) 0.4701(9) 0.049(3) Uani 1 1 d . . . . .
C35 C 0.0685(4) 1.9131(11) 0.5454(7) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.1002 1.9328 0.5856 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0639(5) 1.7861(10) 0.5019(8) 0.038(2) Uani 1 1 d . . . . .
H36 H 0.0932 1.7194 0.5114 0.046 Uiso 1 1 calc R U . . .
C37 C 0.0140(5) 1.7548(10) 0.4414(7) 0.037(2) Uani 1 1 d . . . . .
C38 C -0.0287(5) 1.8490(11) 0.4275(7) 0.035(2) Uani 1 1 d . . . . .
H38 H -0.0613 1.8276 0.3896 0.041 Uiso 1 1 calc R U . . .
C39 C -0.0238(4) 1.9854(9) 0.4722(6) 0.0231(18) Uani 1 1 d . . . . .
C40 C 0.0129(5) 1.6181(10) 0.3905(8) 0.043(3) Uani 1 1 d . . . . .
N1 N 0.3569(4) 0.6417(9) 0.3853(6) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.4642(3) 0.3661(8) 0.3530(5) 0.0285(16) Uani 1 1 d . . . . .
N3 N 0.0661(3) 1.3092(9) 0.2634(6) 0.0331(18) Uani 1 1 d . . . . .
O1 O 0.2862(4) 0.4820(14) 0.3626(7) 0.075(3) Uani 1 1 d . . . . .
O2 O 0.4314(6) 0.7997(11) 0.4130(7) 0.076(3) Uani 1 1 d . . . . .
O3 O 0.5570(3) 0.1295(8) 0.3031(5) 0.0416(17) Uani 1 1 d . . . . .
O4 O 0.6141(3) 0.3138(8) 0.3407(5) 0.0436(18) Uani 1 1 d . . . . .
O5 O 0.8638(4) -0.3941(10) 0.5190(8) 0.076(3) Uani 1 1 d . . . . .
H5A H 0.8932 -0.4462 0.5176 0.114 Uiso 1 1 d R U . . .
O6 O 0.8157(4) -0.5764(9) 0.4532(6) 0.055(2) Uani 1 1 d . . . . .
O7 O -0.0300(4) 1.5910(8) 0.3358(5) 0.049(2) Uani 1 1 d . . . . .
O8 O 0.0534(5) 1.5377(12) 0.3982(9) 0.110(5) Uani 1 1 d . . . . .
O9 O 0.5000 0.748(2) 0.2500 0.107(6) Uani 1 2 d S T P . .
H101 H 0.5124 0.7982 0.2110 0.161 Uiso 1 1 d R U . . .
Zn1 Zn 0.5000 0.25855(18) 0.2500 0.0318(4) Uani 1 2 d S T P . .
Zn2 Zn 0.0000 1.45136(15) 0.2500 0.0275(4) Uani 1 2 d S 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
C1 C2 1.392(4) . ?
C1 C6 1.392(4) . ?
C1 C11 1.559(15) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 C20 1.559(14) . ?
C5 C6 1.392(4) . ?
C5 C10 1.392(4) . ?
C6 C7 1.392(4) . ?
C7 C12 1.383(14) . ?
C7 C8 1.392(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 O1 1.238(18) . ?
C11 N1 1.360(15) . ?
C12 O2 1.187(19) . ?
C12 N1 1.467(19) . ?
C13 N2 1.345(11) . ?
C13 C14 1.369(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(13) . ?
C14 N1 1.439(11) . ?
C15 C16 1.389(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(13) . ?
C16 H16 0.9300 . ?
C17 N2 1.320(12) . ?
C17 H17 0.9300 . ?
C18 N3 1.335(13) . ?
C18 C19 1.358(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(19) . ?
C21 C22 1.382(14) . ?
C21 H21 0.9300 . ?
C22 N3 1.341(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(14) . ?
C23 C32 1.412(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.413(14) . ?
C24 C33 1.506(13) . ?
C25 C26 1.371(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.411(14) . ?
C27 C32 1.420(13) . ?
C28 C29 1.360(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.405(15) . ?
C29 C34 1.506(15) . ?
C30 C31 1.362(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.420(14) . ?
C31 H31 0.9300 . ?
C33 O4 1.233(13) . ?
C33 O3 1.311(12) . ?
C34 O6 1.220(15) . ?
C34 O5 1.313(15) . ?
C35 C36 1.367(14) . ?
C35 C39 1.422(13) 3_596 ?
C35 H35 0.9300 . ?
C36 C37 1.440(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.336(14) . ?
C37 C40 1.498(13) . ?
C38 C39 1.454(13) . ?
C38 H38 0.9300 . ?
C39 C39 1.356(16) 3_596 ?
C39 C35 1.422(13) 3_596 ?
C40 O8 1.205(14) . ?
C40 O7 1.262(13) . ?
N2 Zn1 2.039(8) . ?
N3 Zn2 2.034(8) . ?
O3 Zn1 1.926(7) . ?
O5 H5A 0.8400 . ?
O7 Zn2 1.982(8) . ?
O9 H101 0.8096 . ?
Zn1 O3 1.926(7) 2_655 ?
Zn1 N2 2.039(8) 2_655 ?
Zn2 O7 1.982(8) 2 ?
Zn2 N3 2.034(8) 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
C2 C1 C6 120.0 . . ?
C2 C1 C11 117.0(7) . . ?
C6 C1 C11 122.9(7) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C20 124.3(8) . . ?
C5 C4 C20 115.6(8) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C1 120.0 . . ?
C5 C6 C1 120.0 . . ?
C12 C7 C8 119.1(9) . . ?
C12 C7 C6 120.9(9) . . ?
C8 C7 C6 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
O1 C11 N1 118.5(11) . . ?
O1 C11 C1 130.5(11) . . ?
N1 C11 C1 110.9(12) . . ?
O2 C12 C7 121.7(15) . . ?
O2 C12 N1 119.5(11) . . ?
C7 C12 N1 118.8(15) . . ?
N2 C13 C14 120.5(8) . . ?
N2 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.2(8) . . ?
C13 C14 N1 117.6(8) . . ?
C15 C14 N1 121.2(9) . . ?
C14 C15 C16 117.4(8) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C17 C16 C15 118.8(9) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N2 C17 C16 122.4(9) . . ?
N2 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
N3 C18 C19 123.6(11) . . ?
N3 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C18 C19 C20 119.5(13) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 116.5(11) . . ?
C21 C20 C4 130.7(10) . . ?
C19 C20 C4 111.9(12) . . ?
C20 C21 C22 121.7(10) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
N3 C22 C21 121.0(10) . . ?
N3 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C32 119.8(9) . . ?
C24 C23 H23 120.1 . . ?
C32 C23 H23 120.1 . . ?
C23 C24 C25 121.1(9) . . ?
C23 C24 C33 119.8(9) . . ?
C25 C24 C33 119.0(9) . . ?
C26 C25 C24 119.7(10) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.8(9) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 122.8(9) . . ?
C26 C27 C32 119.1(9) . . ?
C28 C27 C32 118.0(9) . . ?
C29 C28 C27 121.4(10) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.2(10) . . ?
C28 C29 C34 121.0(11) . . ?
C30 C29 C34 118.7(10) . . ?
C31 C30 C29 120.8(10) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.8(10) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C23 C32 C27 119.5(9) . . ?
C23 C32 C31 120.8(9) . . ?
C27 C32 C31 119.8(9) . . ?
O4 C33 O3 123.3(9) . . ?
O4 C33 C24 121.5(10) . . ?
O3 C33 C24 115.2(9) . . ?
O6 C34 O5 124.7(11) . . ?
O6 C34 C29 122.4(12) . . ?
O5 C34 C29 112.9(11) . . ?
C36 C35 C39 118.6(9) . 3_596 ?
C36 C35 H35 120.7 . . ?
C39 C35 H35 120.7 3_596 . ?
C35 C36 C37 120.5(9) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.4(9) . . ?
C38 C37 C40 121.0(10) . . ?
C36 C37 C40 118.4(9) . . ?
C37 C38 C39 119.5(9) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C39 C39 C35 121.3(11) 3_596 3_596 ?
C39 C39 C38 119.5(10) 3_596 . ?
C35 C39 C38 119.1(8) 3_596 . ?
O8 C40 O7 120.1(10) . . ?
O8 C40 C37 120.9(11) . . ?
O7 C40 C37 118.9(10) . . ?
C11 N1 C14 119.1(10) . . ?
C11 N1 C12 126.2(11) . . ?
C14 N1 C12 114.6(9) . . ?
C17 N2 C13 119.6(8) . . ?
C17 N2 Zn1 117.7(6) . . ?
C13 N2 Zn1 122.2(6) . . ?
C18 N3 C22 117.3(9) . . ?
C18 N3 Zn2 118.0(7) . . ?
C22 N3 Zn2 124.4(7) . . ?
C33 O3 Zn1 116.0(7) . . ?
C34 O5 H5A 109.2 . . ?
C40 O7 Zn2 104.6(7) . . ?
O3 Zn1 O3 100.9(5) 2_655 . ?
O3 Zn1 N2 108.3(3) 2_655 2_655 ?
O3 Zn1 N2 108.9(3) . 2_655 ?
O3 Zn1 N2 108.9(3) 2_655 . ?
O3 Zn1 N2 108.3(3) . . ?
N2 Zn1 N2 119.8(4) 2_655 . ?
O7 Zn2 O7 96.0(5) . 2 ?
O7 Zn2 N3 102.7(3) . 2 ?
O7 Zn2 N3 132.0(3) 2 2 ?
O7 Zn2 N3 132.0(3) . . ?
O7 Zn2 N3 102.7(3) 2 . ?
N3 Zn2 N3 96.7(5) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
C11 C1 C2 C3 177.0(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C20 -177.1(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C20 C4 C5 C6 177.3(6) . . . . ?
C3 C4 C5 C10 180.0 . . . . ?
C20 C4 C5 C10 -2.7(6) . . . . ?
C4 C5 C6 C7 180.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C10 C5 C6 C1 180.0 . . . . ?
C2 C1 C6 C7 180.0 . . . . ?
C11 C1 C6 C7 3.1(7) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C11 C1 C6 C5 -176.9(7) . . . . ?
C5 C6 C7 C12 -178.3(8) . . . . ?
C1 C6 C7 C12 1.7(8) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C1 C6 C7 C8 180.0 . . . . ?
C12 C7 C8 C9 178.4(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 180.0 . . . . ?
C2 C1 C11 O1 0.3(15) . . . . ?
C6 C1 C11 O1 177.3(11) . . . . ?
C2 C1 C11 N1 176.8(6) . . . . ?
C6 C1 C11 N1 -6.3(11) . . . . ?
C8 C7 C12 O2 -1.7(15) . . . . ?
C6 C7 C12 O2 176.7(10) . . . . ?
C8 C7 C12 N1 178.8(7) . . . . ?
C6 C7 C12 N1 -2.8(13) . . . . ?
N2 C13 C14 C15 -0.9(14) . . . . ?
N2 C13 C14 N1 -179.5(8) . . . . ?
C13 C14 C15 C16 -0.9(14) . . . . ?
N1 C14 C15 C16 177.6(9) . . . . ?
C14 C15 C16 C17 1.8(14) . . . . ?
C15 C16 C17 N2 -1.0(15) . . . . ?
N3 C18 C19 C20 6(3) . . . . ?
C18 C19 C20 C21 -2(3) . . . . ?
C18 C19 C20 C4 -172.2(16) . . . . ?
C3 C4 C20 C21 -123.6(16) . . . . ?
C5 C4 C20 C21 59.2(18) . . . . ?
C3 C4 C20 C19 45.1(16) . . . . ?
C5 C4 C20 C19 -132.1(14) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C4 C20 C21 C22 167.2(13) . . . . ?
C20 C21 C22 N3 -0.1(19) . . . . ?
C32 C23 C24 C25 1.2(14) . . . . ?
C32 C23 C24 C33 179.2(8) . . . . ?
C23 C24 C25 C26 -1.9(14) . . . . ?
C33 C24 C25 C26 -180.0(8) . . . . ?
C24 C25 C26 C27 1.2(14) . . . . ?
C25 C26 C27 C28 -178.2(9) . . . . ?
C25 C26 C27 C32 0.2(13) . . . . ?
C26 C27 C28 C29 -179.8(9) . . . . ?
C32 C27 C28 C29 1.8(14) . . . . ?
C27 C28 C29 C30 -0.4(15) . . . . ?
C27 C28 C29 C34 -178.0(9) . . . . ?
C28 C29 C30 C31 -0.6(16) . . . . ?
C34 C29 C30 C31 177.0(10) . . . . ?
C29 C30 C31 C32 0.3(15) . . . . ?
C24 C23 C32 C27 0.3(13) . . . . ?
C24 C23 C32 C31 179.9(9) . . . . ?
C26 C27 C32 C23 -1.0(13) . . . . ?
C28 C27 C32 C23 177.5(8) . . . . ?
C26 C27 C32 C31 179.4(9) . . . . ?
C28 C27 C32 C31 -2.1(13) . . . . ?
C30 C31 C32 C23 -178.5(9) . . . . ?
C30 C31 C32 C27 1.1(14) . . . . ?
C23 C24 C33 O4 -174.3(9) . . . . ?
C25 C24 C33 O4 3.8(14) . . . . ?
C23 C24 C33 O3 3.7(13) . . . . ?
C25 C24 C33 O3 -178.2(8) . . . . ?
C28 C29 C34 O6 -173.9(11) . . . . ?
C30 C29 C34 O6 8.5(17) . . . . ?
C28 C29 C34 O5 6.3(16) . . . . ?
C30 C29 C34 O5 -171.3(10) . . . . ?
C39 C35 C36 C37 -1.6(15) 3_596 . . . ?
C35 C36 C37 C38 -0.6(16) . . . . ?
C35 C36 C37 C40 175.9(10) . . . . ?
C36 C37 C38 C39 1.6(15) . . . . ?
C40 C37 C38 C39 -174.8(9) . . . . ?
C37 C38 C39 C39 -0.4(16) . . . 3_596 ?
C37 C38 C39 C35 177.9(9) . . . 3_596 ?
C38 C37 C40 O8 174.7(13) . . . . ?
C36 C37 C40 O8 -1.8(18) . . . . ?
C38 C37 C40 O7 -2.0(16) . . . . ?
C36 C37 C40 O7 -178.5(10) . . . . ?
O1 C11 N1 C14 -2.4(16) . . . . ?
C1 C11 N1 C14 -179.3(8) . . . . ?
O1 C11 N1 C12 -177.8(11) . . . . ?
C1 C11 N1 C12 5.3(14) . . . . ?
C13 C14 N1 C11 89.1(11) . . . . ?
C15 C14 N1 C11 -89.5(12) . . . . ?
C13 C14 N1 C12 -94.9(11) . . . . ?
C15 C14 N1 C12 86.5(11) . . . . ?
O2 C12 N1 C11 179.3(12) . . . . ?
C7 C12 N1 C11 -1.2(16) . . . . ?
O2 C12 N1 C14 3.6(16) . . . . ?
C7 C12 N1 C14 -176.8(9) . . . . ?
C16 C17 N2 C13 -0.9(15) . . . . ?
C16 C17 N2 Zn1 -172.8(8) . . . . ?
C14 C13 N2 C17 1.8(14) . . . . ?
C14 C13 N2 Zn1 173.4(7) . . . . ?
C19 C18 N3 C22 -7(2) . . . . ?
C19 C18 N3 Zn2 178.5(16) . . . . ?
C21 C22 N3 C18 4.2(17) . . . . ?
C21 C22 N3 Zn2 177.8(8) . . . . ?
O4 C33 O3 Zn1 5.9(13) . . . . ?
C24 C33 O3 Zn1 -172.0(6) . . . . ?
O8 C40 O7 Zn2 -19.8(15) . . . . ?
C37 C40 O7 Zn2 156.9(8) . . . . ?

_refine_diff_density_max         2.429
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.172

