# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1410679'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-10-10 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         'C27 H32 Cu2 N4 O10'
_chemical_formula_sum            'C27 H32 Cu2 N4 O10'
_chemical_formula_weight         699.64

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   12.2643(7)
_cell_length_b                   10.4917(6)
_cell_length_c                   12.4618(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.610(2)
_cell_angle_gamma                90
_cell_volume                     1469.28(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2087
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_process_details   BRUKER

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9150
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.115
_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 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             2983
_reflns_number_gt                2549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_max     0.836
_reflns_Friedel_fraction_full    0.927

_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 SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'

_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)+(0.0637P)²+0.7150P] 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_abs_structure_details 
;
 Flack x determined using 953 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.094(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2983
_refine_ls_number_parameters     200
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.073
_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
Cu1 Cu 0.5000 0.30970(7) 0.0000 0.0517(4) Uani 1 2 d S T P . .
Cu2 Cu 0.5000 0.02655(6) 0.0000 0.0411(3) Uani 1 2 d S T P . .
N2 N 0.5748(7) -0.0944(7) -0.0673(7) 0.0429(17) Uani 1 1 d . . . . .
O1 O 0.5712(2) 0.1699(7) -0.0500(3) 0.0398(7) Uani 1 1 d . . . . .
O2 O 0.5658(6) 0.4375(5) -0.0694(7) 0.0548(17) Uani 1 1 d . . . . .
C1 C 0.6070(4) 0.1772(9) -0.1367(4) 0.0340(10) Uani 1 1 d . . . . .
C2 C 0.6251(7) 0.2905(8) -0.1831(7) 0.0438(18) Uani 1 1 d . . . . .
C7 C 0.6332(7) 0.0603(6) -0.1815(6) 0.0399(18) Uani 1 1 d . . . . .
C8 C 0.6202(8) -0.0651(8) -0.1433(7) 0.0413(18) Uani 1 1 d . . . . .
H8 H 0.6465 -0.1324 -0.1754 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5709(7) -0.2344(5) -0.0498(7) 0.0561(16) Uani 1 1 d . . . . .
H9A H 0.5067 -0.2706 -0.1173 0.067 Uiso 0.5 1 calc R U P A 1
H9B H 0.6448 -0.2718 -0.0456 0.067 Uiso 0.5 1 calc R U P A 1
H9C H 0.6238 -0.2642 0.0295 0.067 Uiso 0.5 1 d G U P B 2
H9D H 0.5823 -0.2995 -0.1036 0.067 Uiso 0.5 1 d G U P B 2
C10 C 0.5532(11) -0.2690(12) 0.0571(11) 0.057(3) Uani 0.5 1 d . . P . .
H10A H 0.6124 -0.2257 0.1237 0.068 Uiso 0.5 1 calc R U P . .
H10B H 0.5653 -0.3600 0.0702 0.068 Uiso 0.5 1 calc R U P . .
C11 C 0.6045(8) 0.4124(8) -0.1412(8) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.6244 0.4826 -0.1753 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6848(14) 0.2879(17) -0.2639(13) 0.049(4) Uiso 0.560(11) 1 d . . P C 1
H3 H 0.7006 0.3659 -0.2901 0.058 Uiso 0.560(11) 1 calc R U P C 1
C4 C 0.7183(8) 0.1828(11) -0.3031(7) 0.037(2) Uiso 0.560(11) 1 d . . P C 1
C6 C 0.6956(12) 0.0659(12) -0.2593(10) 0.035(3) Uiso 0.560(11) 1 d . . P C 1
H6 H 0.7212 -0.0096 -0.2808 0.042 Uiso 0.560(11) 1 calc R U P C 1
C5 C 0.7703(10) 0.1847(12) -0.3982(8) 0.046(2) Uiso 0.560(11) 1 d . . P C 1
C5A C 0.8681(13) 0.0805(16) -0.3699(12) 0.067(4) Uiso 0.560(11) 1 d . . P C 1
H5A H 0.8339 -0.0018 -0.3698 0.101 Uiso 0.560(11) 1 calc R U P C 1
H5B H 0.9008 0.0822 -0.4282 0.101 Uiso 0.560(11) 1 calc R U P C 1
H5C H 0.9301 0.0967 -0.2943 0.101 Uiso 0.560(11) 1 calc R U P C 1
C5B C 0.6733(13) 0.1385(17) -0.5133(14) 0.083(5) Uiso 0.560(11) 1 d . . P C 1
H5D H 0.6405 0.0599 -0.5002 0.125 Uiso 0.560(11) 1 calc R U P C 1
H5E H 0.6115 0.2014 -0.5421 0.125 Uiso 0.560(11) 1 calc R U P C 1
H5F H 0.7070 0.1251 -0.5699 0.125 Uiso 0.560(11) 1 calc R U P C 1
C5C C 0.8327(16) 0.3008(16) -0.3955(16) 0.085(5) Uiso 0.560(11) 1 d . . P C 1
H5G H 0.8901 0.3160 -0.3173 0.128 Uiso 0.560(11) 1 calc R U P C 1
H5H H 0.8726 0.2939 -0.4476 0.128 Uiso 0.560(11) 1 calc R U P C 1
H5I H 0.7771 0.3702 -0.4198 0.128 Uiso 0.560(11) 1 calc R U P C 1
C31 C 0.6492(13) 0.2964(16) -0.2785(13) 0.033(4) Uiso 0.440(11) 1 d . . P C 2
H31 H 0.6562 0.3754 -0.3091 0.040 Uiso 0.440(11) 1 calc R U P C 2
C41 C 0.6638(11) 0.1870(12) -0.3317(9) 0.033(3) Uiso 0.440(11) 1 d . . P C 2
C61 C 0.6468(15) 0.0700(15) -0.2880(13) 0.039(4) Uiso 0.440(11) 1 d . . P C 2
H61 H 0.6444 -0.0037 -0.3304 0.047 Uiso 0.440(11) 1 calc R U P C 2
C51 C 0.7013(13) 0.1865(16) -0.4352(12) 0.053(4) Uiso 0.440(11) 1 d . . P C 2
C5D C 0.664(2) 0.292(2) -0.506(2) 0.096(7) Uiso 0.440(11) 1 d . . P C 2
H5J H 0.5829 0.3109 -0.5186 0.145 Uiso 0.440(11) 1 calc R U P C 2
H5K H 0.7135 0.3635 -0.4680 0.145 Uiso 0.440(11) 1 calc R U P C 2
H5L H 0.6690 0.2759 -0.5792 0.145 Uiso 0.440(11) 1 calc R U P C 2
C5E C 0.8243(17) 0.1334(18) -0.3991(16) 0.071(5) Uiso 0.440(11) 1 d . . P C 2
H5M H 0.8331 0.0600 -0.3504 0.106 Uiso 0.440(11) 1 calc R U P C 2
H5N H 0.8370 0.1094 -0.4675 0.106 Uiso 0.440(11) 1 calc R U P C 2
H5O H 0.8815 0.1970 -0.3562 0.106 Uiso 0.440(11) 1 calc R U P C 2
C5F C 0.6208(16) 0.0884(19) -0.5307(15) 0.065(4) Uiso 0.440(11) 1 d . . P C 2
H5P H 0.6338 0.0040 -0.4982 0.097 Uiso 0.440(11) 1 calc R U P C 2
H5Q H 0.5386 0.1109 -0.5544 0.097 Uiso 0.440(11) 1 calc R U P C 2
H5R H 0.6412 0.0908 -0.5975 0.097 Uiso 0.440(11) 1 calc R U P C 2
N3 N 0.2778(4) 0.1714(9) -0.2210(3) 0.0472(9) Uani 1 1 d . . . . .
O3 O 0.3329(5) 0.2747(5) -0.1929(5) 0.0595(16) Uani 1 1 d . . . . .
O4 O 0.3311(6) 0.0680(6) -0.1914(6) 0.0634(16) Uani 1 1 d . . . . .
O5 O 0.1696(3) 0.1733(10) -0.2784(4) 0.0768(12) 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
Cu1 O1 1.933(6) 2_655 ?
Cu1 O1 1.933(6) . ?
Cu1 O2 1.938(6) 2_655 ?
Cu1 O2 1.938(6) . ?
Cu1 Cu2 2.9707(9) . ?
Cu2 N2 1.942(8) 2_655 ?
Cu2 N2 1.942(8) . ?
Cu2 O1 1.962(6) 2_655 ?
Cu2 O1 1.962(6) . ?
N2 C8 1.314(12) . ?
N2 C9 1.488(10) . ?
O1 C1 1.321(5) . ?
O2 C11 1.199(12) . ?
C1 C2 1.378(11) . ?
C1 C7 1.437(11) . ?
C2 C31 1.336(18) . ?
C2 C11 1.442(12) . ?
C2 C3 1.462(19) . ?
C7 C61 1.406(16) . ?
C7 C8 1.429(11) . ?
C7 C6 1.457(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.479(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.99(12) . ?
C9 H9D 1.0050 . ?
C10 C9 1.532(13) 2_655 ?
C10 H9C 1.05(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C3 C4 1.34(2) . ?
C3 H3 0.9300 . ?
C4 C6 1.415(17) . ?
C4 C5 1.554(11) . ?
C6 H6 0.9300 . ?
C5 C5C 1.432(19) . ?
C5 C5B 1.530(19) . ?
C5 C5A 1.556(18) . ?
C5A H5A 0.9600 . ?
C5A H5B 0.9600 . ?
C5A H5C 0.9600 . ?
C5B H5D 0.9600 . ?
C5B H5E 0.9600 . ?
C5B H5F 0.9600 . ?
C5C H5G 0.9600 . ?
C5C H5H 0.9600 . ?
C5C H5I 0.9600 . ?
C31 C41 1.37(2) . ?
C31 H31 0.9300 . ?
C41 C61 1.39(2) . ?
C41 C51 1.534(14) . ?
C61 H61 0.9300 . ?
C51 C5D 1.37(3) . ?
C51 C5E 1.50(2) . ?
C51 C5F 1.58(2) . ?
C5D H5J 0.9600 . ?
C5D H5K 0.9600 . ?
C5D H5L 0.9600 . ?
C5E H5M 0.9600 . ?
C5E H5N 0.9600 . ?
C5E H5O 0.9600 . ?
C5F H5P 0.9600 . ?
C5F H5Q 0.9600 . ?
C5F H5R 0.9600 . ?
N3 O5 1.230(5) . ?
N3 O4 1.243(10) . ?
N3 O3 1.251(10) . ?

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 Cu1 O1 81.3(3) 2_655 . ?
O1 Cu1 O2 93.4(2) 2_655 2_655 ?
O1 Cu1 O2 172.4(3) . 2_655 ?
O1 Cu1 O2 172.4(3) 2_655 . ?
O1 Cu1 O2 93.4(2) . . ?
O2 Cu1 O2 92.4(4) 2_655 . ?
O1 Cu1 Cu2 40.66(15) 2_655 . ?
O1 Cu1 Cu2 40.66(15) . . ?
O2 Cu1 Cu2 133.79(18) 2_655 . ?
O2 Cu1 Cu2 133.79(18) . . ?
N2 Cu2 N2 98.4(4) 2_655 . ?
N2 Cu2 O1 90.9(3) 2_655 2_655 ?
N2 Cu2 O1 170.2(3) . 2_655 ?
N2 Cu2 O1 170.2(3) 2_655 . ?
N2 Cu2 O1 90.9(3) . . ?
O1 Cu2 O1 79.9(3) 2_655 . ?
N2 Cu2 Cu1 130.8(2) 2_655 . ?
N2 Cu2 Cu1 130.8(2) . . ?
O1 Cu2 Cu1 39.95(15) 2_655 . ?
O1 Cu2 Cu1 39.95(15) . . ?
C8 N2 C9 112.6(7) . . ?
C8 N2 Cu2 124.6(7) . . ?
C9 N2 Cu2 122.2(5) . . ?
C1 O1 Cu1 124.1(6) . . ?
C1 O1 Cu2 129.8(6) . . ?
Cu1 O1 Cu2 99.39(11) . . ?
C11 O2 Cu1 122.8(6) . . ?
O1 C1 C2 123.8(8) . . ?
O1 C1 C7 117.9(8) . . ?
C2 C1 C7 118.3(4) . . ?
C31 C2 C1 123.0(10) . . ?
C31 C2 C11 114.4(10) . . ?
C1 C2 C11 122.1(7) . . ?
C1 C2 C3 118.9(9) . . ?
C11 C2 C3 118.3(10) . . ?
C61 C7 C8 116.9(8) . . ?
C61 C7 C1 115.8(8) . . ?
C8 C7 C1 125.7(7) . . ?
C8 C7 C6 114.6(7) . . ?
C1 C7 C6 118.9(7) . . ?
N2 C8 C7 126.3(8) . . ?
N2 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
C10 C9 N2 113.5(7) . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9C 45(7) . . ?
N2 C9 H9C 114(8) . . ?
C10 C9 H9D 122.9 . . ?
N2 C9 H9D 123.5 . . ?
H9C C9 H9D 103.9 . . ?
C9 C10 C9 112.9(9) . 2_655 ?
C9 C10 H9C 42(7) . . ?
C9 C10 H9C 154(8) 2_655 . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 2_655 . ?
H9C C10 H10A 79.9 . . ?
C9 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 2_655 . ?
H9C C10 H10B 90.6 . . ?
H10A C10 H10B 107.8 . . ?
O2 C11 C2 130.2(9) . . ?
O2 C11 H11 114.9 . . ?
C2 C11 H11 114.9 . . ?
C4 C3 C2 125.4(14) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C3 C4 C6 115.9(8) . . ?
C3 C4 C5 123.3(12) . . ?
C6 C4 C5 120.6(10) . . ?
C4 C6 C7 121.9(10) . . ?
C4 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C5C C5 C5B 119.9(12) . . ?
C5C C5 C4 111.8(11) . . ?
C5B C5 C4 108.0(10) . . ?
C5C C5 C5A 103.6(13) . . ?
C5B C5 C5A 103.3(11) . . ?
C4 C5 C5A 109.5(9) . . ?
C5 C5A H5A 109.5 . . ?
C5 C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
C5 C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
C5 C5B H5D 109.5 . . ?
C5 C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C5 C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
C5 C5C H5G 109.5 . . ?
C5 C5C H5H 109.5 . . ?
H5G C5C H5H 109.5 . . ?
C5 C5C H5I 109.5 . . ?
H5G C5C H5I 109.5 . . ?
H5H C5C H5I 109.5 . . ?
C2 C31 C41 120.5(14) . . ?
C2 C31 H31 119.7 . . ?
C41 C31 H31 119.7 . . ?
C31 C41 C61 118.7(9) . . ?
C31 C41 C51 123.4(12) . . ?
C61 C41 C51 117.9(12) . . ?
C41 C61 C7 121.7(12) . . ?
C41 C61 H61 119.2 . . ?
C7 C61 H61 119.2 . . ?
C5D C51 C5E 122.1(16) . . ?
C5D C51 C41 113.4(15) . . ?
C5E C51 C41 110.7(13) . . ?
C5D C51 C5F 95.5(17) . . ?
C5E C51 C5F 103.5(13) . . ?
C41 C51 C5F 109.1(11) . . ?
C51 C5D H5J 109.5 . . ?
C51 C5D H5K 109.5 . . ?
H5J C5D H5K 109.5 . . ?
C51 C5D H5L 109.5 . . ?
H5J C5D H5L 109.5 . . ?
H5K C5D H5L 109.5 . . ?
C51 C5E H5M 109.5 . . ?
C51 C5E H5N 109.5 . . ?
H5M C5E H5N 109.5 . . ?
C51 C5E H5O 109.5 . . ?
H5M C5E H5O 109.5 . . ?
H5N C5E H5O 109.5 . . ?
C51 C5F H5P 109.5 . . ?
C51 C5F H5Q 109.5 . . ?
H5P C5F H5Q 109.5 . . ?
C51 C5F H5R 109.5 . . ?
H5P C5F H5R 109.5 . . ?
H5Q C5F H5R 109.5 . . ?
O5 N3 O4 120.2(9) . . ?
O5 N3 O3 119.0(9) . . ?
O4 N3 O3 120.8(4) . . ?

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
Cu1 O1 C1 C2 16.4(6) . . . . ?
Cu2 O1 C1 C2 161.5(5) . . . . ?
Cu1 O1 C1 C7 -166.3(4) . . . . ?
Cu2 O1 C1 C7 -21.2(6) . . . . ?
O1 C1 C2 C31 -172.8(8) . . . . ?
C7 C1 C2 C31 9.9(9) . . . . ?
O1 C1 C2 C11 -0.9(10) . . . . ?
C7 C1 C2 C11 -178.2(8) . . . . ?
O1 C1 C2 C3 169.1(7) . . . . ?
C7 C1 C2 C3 -8.2(8) . . . . ?
O1 C1 C7 C61 167.3(9) . . . . ?
C2 C1 C7 C61 -15.2(10) . . . . ?
O1 C1 C7 C8 2.2(10) . . . . ?
C2 C1 C7 C8 179.7(8) . . . . ?
O1 C1 C7 C6 -167.4(7) . . . . ?
C2 C1 C7 C6 10.0(9) . . . . ?
C9 N2 C8 C7 178.2(8) . . . . ?
Cu2 N2 C8 C7 6.3(13) . . . . ?
C61 C7 C8 N2 -159.9(11) . . . . ?
C1 C7 C8 N2 5.1(14) . . . . ?
C6 C7 C8 N2 175.1(9) . . . . ?
C8 N2 C9 C10 163.6(8) . . . . ?
Cu2 N2 C9 C10 -24.4(11) . . . . ?
N2 C9 C10 C9 68.5(11) . . . 2_655 ?
Cu1 O2 C11 C2 -7.7(15) . . . . ?
C31 C2 C11 O2 168.6(11) . . . . ?
C1 C2 C11 O2 -3.9(15) . . . . ?
C3 C2 C11 O2 -174.0(11) . . . . ?
C1 C2 C3 C4 4.1(14) . . . . ?
C11 C2 C3 C4 174.5(11) . . . . ?
C2 C3 C4 C6 -1.5(15) . . . . ?
C2 C3 C4 C5 173.8(9) . . . . ?
C3 C4 C6 C7 3.4(14) . . . . ?
C5 C4 C6 C7 -172.0(9) . . . . ?
C8 C7 C6 C4 -178.6(10) . . . . ?
C1 C7 C6 C4 -7.8(14) . . . . ?
C3 C4 C5 C5C 29.7(16) . . . . ?
C6 C4 C5 C5C -155.2(12) . . . . ?
C3 C4 C5 C5B -104.3(14) . . . . ?
C6 C4 C5 C5B 70.8(14) . . . . ?
C3 C4 C5 C5A 143.9(12) . . . . ?
C6 C4 C5 C5A -41.0(14) . . . . ?
C1 C2 C31 C41 -3.7(15) . . . . ?
C11 C2 C31 C41 -176.2(11) . . . . ?
C2 C31 C41 C61 3.3(17) . . . . ?
C2 C31 C41 C51 -174.9(11) . . . . ?
C31 C41 C61 C7 -9.8(19) . . . . ?
C51 C41 C61 C7 168.6(12) . . . . ?
C8 C7 C61 C41 -178.0(11) . . . . ?
C1 C7 C61 C41 15.5(17) . . . . ?
C31 C41 C51 C5D -30(2) . . . . ?
C61 C41 C51 C5D 151.3(17) . . . . ?
C31 C41 C51 C5E 111.1(16) . . . . ?
C61 C41 C51 C5E -67.2(17) . . . . ?
C31 C41 C51 C5F -135.6(14) . . . . ?
C61 C41 C51 C5F 46.2(17) . . . . ?

_refine_diff_density_max         0.596
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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 1410680'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystal was low diffracting.
;
_vrf_PLAT023_I                   
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      22.26 Degree
RESPONSE: Crystal was low diffracting.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 N6 O8 Zn2'
_chemical_formula_sum            'C30 H38 N6 O8 Zn2'
_chemical_formula_weight         741.40

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1937(15)
_cell_length_b                   19.343(4)
_cell_length_c                   11.985(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.105(9)
_cell_angle_gamma                90
_cell_volume                     1624.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3199
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      22.26

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_process_details   BRUKER

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14895
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.038
_diffrn_reflns_theta_max         22.256
_diffrn_reflns_theta_full        22.256
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2055
_reflns_number_gt                1753
_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 SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'

_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)+(0.0475P)²+0.6267P] 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         2055
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.09312(5) 0.42299(2) 0.02044(3) 0.03078(18) Uani 1 1 d . . . . .
N1 N -0.0418(4) 0.65218(14) 0.1034(2) 0.0341(7) Uani 1 1 d . . . . .
N2 N 0.3833(4) 0.40651(14) 0.0706(3) 0.0377(8) Uani 1 1 d . . . . .
N3 N -0.0137(5) 0.34105(19) 0.1929(3) 0.0516(9) Uani 1 1 d . . . . .
O1 O 0.1433(3) 0.52448(10) 0.07211(19) 0.0331(6) Uani 1 1 d . . . . .
O2 O -0.0392(4) 0.40061(14) 0.1484(2) 0.0533(7) Uani 1 1 d . . . . .
O3 O 0.1089(6) 0.30375(16) 0.1670(3) 0.0833(11) Uani 1 1 d . . . . .
O4 O -0.1078(5) 0.32423(19) 0.2616(3) 0.0874(12) Uani 1 1 d . . . . .
C1 C 0.2779(4) 0.54573(17) 0.1594(3) 0.0297(8) Uani 1 1 d . . . . .
C2 C 0.4497(5) 0.50718(17) 0.1977(3) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.5875(5) 0.52970(18) 0.2923(3) 0.0379(9) Uani 1 1 d . . . . .
H3 H 0.6993 0.5041 0.3139 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5679(5) 0.58793(17) 0.3562(3) 0.0361(9) Uani 1 1 d . . . . .
C5 C 0.7208(5) 0.60869(19) 0.4622(3) 0.0433(10) Uani 1 1 d . . . . .
C6 C 0.9029(7) 0.6313(3) 0.4245(4) 0.0806(16) Uani 1 1 d . . . . .
H6A H 0.9453 0.5944 0.3827 0.121 Uiso 1 1 calc R U . . .
H6B H 0.8757 0.6714 0.3763 0.121 Uiso 1 1 calc R U . . .
H6C H 1.0012 0.6421 0.4909 0.121 Uiso 1 1 calc R U . . .
C7 C 0.6571(8) 0.6668(3) 0.5270(4) 0.107(2) Uani 1 1 d . . . . .
H7A H 0.6238 0.7060 0.4772 0.160 Uiso 1 1 calc R U . . .
H7B H 0.5480 0.6525 0.5547 0.160 Uiso 1 1 calc R U . . .
H7C H 0.7588 0.6793 0.5906 0.160 Uiso 1 1 calc R U . . .
C8 C 0.7730(7) 0.5472(3) 0.5423(4) 0.0718(14) Uani 1 1 d . . . . .
H8A H 0.8141 0.5095 0.5017 0.108 Uiso 1 1 calc R U . . .
H8B H 0.8743 0.5600 0.6059 0.108 Uiso 1 1 calc R U . . .
H8C H 0.6635 0.5332 0.5700 0.108 Uiso 1 1 calc R U . . .
C9 C 0.4038(5) 0.62585(18) 0.3154(3) 0.0371(9) Uani 1 1 d . . . . .
H9 H 0.3860 0.6660 0.3544 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2621(5) 0.60746(17) 0.2187(3) 0.0330(8) Uani 1 1 d . . . . .
C11 C 0.1045(5) 0.65546(18) 0.1878(3) 0.0368(9) Uani 1 1 d . . . . .
H11 H 0.1097 0.6938 0.2354 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1838(5) 0.70848(18) 0.0960(3) 0.0444(10) Uani 1 1 d . . . . .
H12A H -0.1778 0.7382 0.0317 0.053 Uiso 1 1 calc R U . . .
H12B H -0.1519 0.7362 0.1652 0.053 Uiso 1 1 calc R U . . .
C13 C -0.3837(5) 0.68118(19) 0.0813(3) 0.0458(10) Uani 1 1 d . . . . .
H13A H -0.3818 0.6432 0.1344 0.055 Uiso 1 1 calc R U . . .
H13B H -0.4629 0.7174 0.1021 0.055 Uiso 1 1 calc R U . . .
C14 C -0.4734(5) 0.6567(2) -0.0364(4) 0.0522(11) Uani 1 1 d . . . . .
H14A H -0.6074 0.6474 -0.0409 0.063 Uiso 1 1 calc R U . . .
H14B H -0.4658 0.6933 -0.0905 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4961(5) 0.44433(18) 0.1438(3) 0.0394(9) Uani 1 1 d . . . . .
H15 H 0.6225 0.4298 0.1648 0.047 Uiso 1 1 calc R 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 O2 2.026(3) . ?
Zn1 N1 2.051(3) 3_565 ?
Zn1 N2 2.062(3) . ?
Zn1 O1 2.066(2) . ?
Zn1 O1 2.074(2) 3_565 ?
N1 C11 1.285(4) . ?
N1 C12 1.482(4) . ?
N1 Zn1 2.051(3) 3_565 ?
N2 C15 1.281(4) . ?
N2 C14 1.484(4) 3_565 ?
N3 O4 1.223(4) . ?
N3 O3 1.232(4) . ?
N3 O2 1.265(4) . ?
O1 C1 1.319(4) . ?
O1 Zn1 2.074(2) 3_565 ?
C1 C10 1.407(5) . ?
C1 C2 1.428(5) . ?
C2 C3 1.396(5) . ?
C2 C15 1.451(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.382(5) . ?
C4 C5 1.534(5) . ?
C5 C7 1.496(6) . ?
C5 C8 1.522(6) . ?
C5 C6 1.543(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.405(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.447(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.504(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.490(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.484(4) 3_565 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?

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
O2 Zn1 N1 110.97(12) . 3_565 ?
O2 Zn1 N2 111.39(12) . . ?
N1 Zn1 N2 96.06(11) 3_565 . ?
O2 Zn1 O1 93.23(11) . . ?
N1 Zn1 O1 151.82(11) 3_565 . ?
N2 Zn1 O1 87.87(10) . . ?
O2 Zn1 O1 92.32(10) . 3_565 ?
N1 Zn1 O1 88.22(10) 3_565 3_565 ?
N2 Zn1 O1 152.25(11) . 3_565 ?
O1 Zn1 O1 76.18(9) . 3_565 ?
C11 N1 C12 116.2(3) . . ?
C11 N1 Zn1 125.9(2) . 3_565 ?
C12 N1 Zn1 118.0(2) . 3_565 ?
C15 N2 C14 114.3(3) . 3_565 ?
C15 N2 Zn1 123.6(2) . . ?
C14 N2 Zn1 121.6(2) 3_565 . ?
O4 N3 O3 123.4(4) . . ?
O4 N3 O2 118.5(4) . . ?
O3 N3 O2 118.0(4) . . ?
C1 O1 Zn1 125.50(19) . . ?
C1 O1 Zn1 129.5(2) . 3_565 ?
Zn1 O1 Zn1 103.82(9) . 3_565 ?
N3 O2 Zn1 117.8(3) . . ?
O1 C1 C10 122.4(3) . . ?
O1 C1 C2 121.2(3) . . ?
C10 C1 C2 116.4(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C15 115.5(3) . . ?
C1 C2 C15 124.3(3) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C9 C4 C3 114.9(3) . . ?
C9 C4 C5 123.3(3) . . ?
C3 C4 C5 121.8(3) . . ?
C7 C5 C8 108.7(4) . . ?
C7 C5 C4 112.4(3) . . ?
C8 C5 C4 110.3(3) . . ?
C7 C5 C6 108.6(4) . . ?
C8 C5 C6 107.6(4) . . ?
C4 C5 C6 109.2(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 124.0(3) . . ?
C4 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C9 C10 C1 120.3(3) . . ?
C9 C10 C11 115.4(3) . . ?
C1 C10 C11 124.3(3) . . ?
N1 C11 C10 128.6(3) . . ?
N1 C11 H11 115.7 . . ?
C10 C11 H11 115.7 . . ?
N1 C12 C13 112.1(3) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C12 114.8(3) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 113.6(3) 3_565 . ?
N2 C14 H14A 108.8 3_565 . ?
C13 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 3_565 . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C2 127.6(3) . . ?
N2 C15 H15 116.2 . . ?
C2 C15 H15 116.2 . . ?

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
O4 N3 O2 Zn1 -172.5(3) . . . . ?
O3 N3 O2 Zn1 9.5(4) . . . . ?
Zn1 O1 C1 C10 -154.0(3) . . . . ?
Zn1 O1 C1 C10 11.8(5) 3_565 . . . ?
Zn1 O1 C1 C2 26.9(4) . . . . ?
Zn1 O1 C1 C2 -167.3(2) 3_565 . . . ?
O1 C1 C2 C3 -178.1(3) . . . . ?
C10 C1 C2 C3 2.7(5) . . . . ?
O1 C1 C2 C15 2.5(5) . . . . ?
C10 C1 C2 C15 -176.7(3) . . . . ?
C1 C2 C3 C4 1.6(6) . . . . ?
C15 C2 C3 C4 -178.9(4) . . . . ?
C2 C3 C4 C9 -3.7(5) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C9 C4 C5 C7 9.8(6) . . . . ?
C3 C4 C5 C7 -171.7(4) . . . . ?
C9 C4 C5 C8 131.2(4) . . . . ?
C3 C4 C5 C8 -50.2(5) . . . . ?
C9 C4 C5 C6 -110.8(4) . . . . ?
C3 C4 C5 C6 67.7(5) . . . . ?
C3 C4 C9 C10 1.6(5) . . . . ?
C5 C4 C9 C10 -179.8(3) . . . . ?
C4 C9 C10 C1 2.7(6) . . . . ?
C4 C9 C10 C11 -177.9(3) . . . . ?
O1 C1 C10 C9 176.2(3) . . . . ?
C2 C1 C10 C9 -4.7(5) . . . . ?
O1 C1 C10 C11 -3.2(5) . . . . ?
C2 C1 C10 C11 175.9(3) . . . . ?
C12 N1 C11 C10 178.1(3) . . . . ?
Zn1 N1 C11 C10 -2.3(5) 3_565 . . . ?
C9 C10 C11 N1 178.9(4) . . . . ?
C1 C10 C11 N1 -1.7(6) . . . . ?
C11 N1 C12 C13 -129.9(3) . . . . ?
Zn1 N1 C12 C13 50.5(4) 3_565 . . . ?
N1 C12 C13 C14 -76.9(4) . . . . ?
C12 C13 C14 N2 67.9(5) . . . 3_565 ?
C14 N2 C15 C2 -176.9(4) 3_565 . . . ?
Zn1 N2 C15 C2 -5.3(6) . . . . ?
C3 C2 C15 N2 166.3(4) . . . . ?
C1 C2 C15 N2 -14.3(6) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.062

