# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1539476'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C56 H24 N48 O48 Zn12), O'
_chemical_formula_sum            'C14 H8 N12 O13 Zn3'
_chemical_formula_weight         748.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1335(8)
_cell_length_b                   7.9549(5)
_cell_length_c                   20.8717(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.331(1)
_cell_angle_gamma                90
_cell_volume                     2227.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.588
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1829
_reflns_number_total             1984
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1984
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+5.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Restrained distances
 N6-O5A = N6-O5B = N6-O6A = N6-O6B
 1.22 with sigma of 0.02
 O1-H1
 0.84 with sigma of 0.02
 C4-O5A \\sim C4-O5B \\sim C4-O6A \\sim C4-O6B
 with sigma of 0.01
3. Rigid bond restraints
 N6, O5A, O5B, O6A, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N6 \\sim O5A \\sim O5B \\sim O6A \\sim O6B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(O5B)=Sof(O6B)=1-FVAR(1)
 Sof(O5A)=Sof(O6A)=FVAR(1)
 Fixed Sof: O7(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60644(18) 0.3102(3) 0.67490(12) 0.0188(5) Uani 1 1 d . . . . .
C2 C 0.52021(18) 0.3384(3) 0.61359(12) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.4361(2) 0.4216(4) 0.61901(13) 0.0242(6) Uani 1 1 d . . . . .
H3 H 0.434439 0.459312 0.660812 0.029 Uiso 1 1 calc R . . . .
C4 C 0.35597(19) 0.4474(3) 0.56230(13) 0.0237(6) Uani 1 1 d D . . . .
C5 C 0.35033(19) 0.3914(4) 0.49672(13) 0.0218(6) Uani 1 1 d . . . . .
C6 C 0.43834(19) 0.3084(3) 0.49452(12) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.52093(19) 0.2821(3) 0.55150(13) 0.0218(6) Uani 1 1 d . . . . .
H7 H 0.576595 0.226294 0.547442 0.026 Uiso 1 1 calc R . . . .
N5 N 0.44691(17) 0.2443(3) 0.43172(11) 0.0279(5) Uani 1 1 d . . . . .
N6 N 0.2729(2) 0.5429(4) 0.57104(14) 0.0404(7) Uani 1 1 d D U . . .
N1 N 0.60331(14) 0.2162(3) 0.72638(10) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.69624(15) 0.2236(3) 0.77121(10) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.75249(16) 0.3175(3) 0.74812(11) 0.0274(5) Uani 1 1 d . . . . .
N4 N 0.69732(15) 0.3750(3) 0.68713(11) 0.0230(5) Uani 1 1 d . . . . .
O1 O 0.59556(14) -0.0197(3) 0.82846(10) 0.0288(5) Uani 1 1 d D . . . .
H1 H 0.581(2) -0.065(4) 0.8579(14) 0.035 Uiso 1 1 d DR . . . .
O2 O 0.51357(18) 0.1453(4) 0.43410(11) 0.0578(8) Uani 1 1 d . . . . .
O3 O 0.38822(16) 0.2914(3) 0.37762(9) 0.0400(5) Uani 1 1 d . . . . .
O4 O 0.27006(14) 0.4161(3) 0.44753(10) 0.0339(5) Uani 1 1 d . . . . .
O5A O 0.2892(5) 0.6494(11) 0.6137(4) 0.105(3) Uani 0.503(6) 1 d D U . A 1
O6A O 0.1885(3) 0.4924(7) 0.5442(3) 0.0548(17) Uani 0.503(6) 1 d D U . A 1
O5B O 0.2344(5) 0.5062(9) 0.6097(4) 0.078(2) Uani 0.497(6) 1 d D U . A 2
O6B O 0.2525(5) 0.6796(8) 0.5367(4) 0.081(2) Uani 0.497(6) 1 d D U . A 2
Zn1 Zn 0.500000 0.06935(6) 0.750000 0.02399(14) Uani 1 2 d S T P . .
Zn2 Zn 0.73467(2) 0.05300(4) 0.85260(2) 0.02147(12) Uani 1 1 d . . . . .
O7 O 0.4627(5) 0.6516(8) 0.7536(3) 0.078(2) Uani 0.5 1 d . . . B -1


_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 1.481(3) . ?
C1 N1 1.321(3) . ?
C1 N4 1.332(3) . ?
C2 C3 1.395(4) . ?
C2 C7 1.374(4) . ?
C3 C4 1.372(4) . ?
C4 C5 1.418(4) . ?
C4 N6 1.457(4) . ?
C5 C6 1.422(4) . ?
C5 O4 1.283(3) . ?
C6 C7 1.395(3) . ?
C6 N5 1.447(3) . ?
N5 O2 1.217(3) . ?
N5 O3 1.231(3) . ?
N6 O5A 1.198(6) . ?
N6 O6A 1.216(5) . ?
N6 O5B 1.145(6) . ?
N6 O6B 1.285(6) . ?
N1 N2 1.353(3) . ?
N1 Zn1 2.048(2) . ?
N2 N3 1.290(3) . ?
N2 Zn2 2.108(2) . ?
N3 N4 1.347(3) . ?
N4 Zn2 2.029(2) 4_656 ?
O1 Zn1 1.9016(19) . ?
O1 Zn2 1.9573(19) . ?
O3 Zn2 2.409(2) 8_455 ?
O4 Zn2 1.9007(19) 8_455 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.0(2) . . ?
N1 C1 N4 109.9(2) . . ?
N4 C1 C2 126.1(2) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 121.1(2) . . ?
C7 C2 C3 119.4(2) . . ?
C4 C3 C2 119.6(2) . . ?
C3 C4 C5 124.5(3) . . ?
C3 C4 N6 116.7(2) . . ?
C5 C4 N6 118.8(2) . . ?
C4 C5 C6 113.1(2) . . ?
O4 C5 C4 119.4(2) . . ?
O4 C5 C6 127.4(2) . . ?
C5 C6 N5 121.1(2) . . ?
C7 C6 C5 123.2(2) . . ?
C7 C6 N5 115.7(2) . . ?
C2 C7 C6 120.2(2) . . ?
O2 N5 C6 118.4(2) . . ?
O2 N5 O3 121.6(2) . . ?
O3 N5 C6 120.0(2) . . ?
O5A N6 C4 119.3(4) . . ?
O5A N6 O6A 120.5(5) . . ?
O6A N6 C4 118.8(3) . . ?
O5B N6 C4 122.4(4) . . ?
O5B N6 O6B 122.4(5) . . ?
O6B N6 C4 114.9(4) . . ?
C1 N1 N2 105.3(2) . . ?
C1 N1 Zn1 136.68(17) . . ?
N2 N1 Zn1 117.95(16) . . ?
N1 N2 Zn2 118.53(16) . . ?
N3 N2 N1 110.2(2) . . ?
N3 N2 Zn2 129.88(16) . . ?
N2 N3 N4 107.9(2) . . ?
C1 N4 N3 106.6(2) . . ?
C1 N4 Zn2 138.07(18) . 4_656 ?
N3 N4 Zn2 114.55(16) . 4_656 ?
Zn1 O1 Zn2 119.71(10) . . ?
N5 O3 Zn2 131.05(18) . 8_455 ?
C5 O4 Zn2 136.92(19) . 8_455 ?
N1 Zn1 N1 110.40(13) 2_656 . ?
O1 Zn1 N1 111.86(8) 2_656 . ?
O1 Zn1 N1 93.02(8) . . ?
O1 Zn1 N1 111.86(8) . 2_656 ?
O1 Zn1 N1 93.02(8) 2_656 2_656 ?
O1 Zn1 O1 136.27(14) . 2_656 ?
N2 Zn2 O3 80.21(8) . 8_556 ?
N4 Zn2 N2 98.92(9) 4_646 . ?
N4 Zn2 O3 86.39(9) 4_646 8_556 ?
O1 Zn2 N2 89.96(8) . . ?
O1 Zn2 N4 104.78(9) . 4_646 ?
O1 Zn2 O3 166.23(9) . 8_556 ?
O4 Zn2 N2 132.33(10) 8_556 . ?
O4 Zn2 N4 120.87(9) 8_556 4_646 ?
O4 Zn2 O1 102.73(8) 8_556 . ?
O4 Zn2 O3 77.51(8) 8_556 8_556 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.797(18) 2.19(2) 2.968(3) 167(3) 6_556 yes

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
C1 C2 C3 C4 -179.8(3) . . . . ?
C1 C2 C7 C6 179.2(2) . . . . ?
C1 N1 N2 N3 0.2(3) . . . . ?
C1 N1 N2 Zn2 -167.59(17) . . . . ?
C2 C1 N1 N2 -179.9(2) . . . . ?
C2 C1 N1 Zn1 2.4(4) . . . . ?
C2 C1 N4 N3 -180.0(3) . . . . ?
C2 C1 N4 Zn2 11.1(5) . . . 4_656 ?
C2 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 N6 -176.8(3) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C3 C4 C5 O4 177.1(3) . . . . ?
C3 C4 N6 O5A 31.0(8) . . . . ?
C3 C4 N6 O6A -135.3(5) . . . . ?
C3 C4 N6 O5B -54.3(7) . . . . ?
C3 C4 N6 O6B 119.5(5) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C4 C5 C6 N5 -179.2(2) . . . . ?
C4 C5 O4 Zn2 151.6(2) . . . 8_455 ?
C5 C4 N6 O5A -147.4(7) . . . . ?
C5 C4 N6 O6A 46.3(5) . . . . ?
C5 C4 N6 O5B 127.3(6) . . . . ?
C5 C4 N6 O6B -58.9(5) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C5 C6 N5 O2 -165.0(3) . . . . ?
C5 C6 N5 O3 15.7(4) . . . . ?
C6 C5 O4 Zn2 -29.8(5) . . . 8_455 ?
C6 N5 O3 Zn2 -11.8(4) . . . 8_455 ?
C7 C2 C3 C4 -0.7(4) . . . . ?
C7 C6 N5 O2 14.6(4) . . . . ?
C7 C6 N5 O3 -164.7(3) . . . . ?
N5 C6 C7 C2 179.9(2) . . . . ?
N6 C4 C5 C6 176.6(3) . . . . ?
N6 C4 C5 O4 -4.6(4) . . . . ?
N1 C1 C2 C3 63.6(4) . . . . ?
N1 C1 C2 C7 -115.5(3) . . . . ?
N1 C1 N4 N3 0.6(3) . . . . ?
N1 C1 N4 Zn2 -168.3(2) . . . 4_656 ?
N1 N2 N3 N4 0.2(3) . . . . ?
N2 N3 N4 C1 -0.5(3) . . . . ?
N2 N3 N4 Zn2 171.43(18) . . . 4_656 ?
N4 C1 C2 C3 -115.7(3) . . . . ?
N4 C1 C2 C7 65.2(4) . . . . ?
N4 C1 N1 N2 -0.5(3) . . . . ?
N4 C1 N1 Zn1 -178.2(2) . . . . ?
O2 N5 O3 Zn2 169.0(2) . . . 8_455 ?
O4 C5 C6 C7 -177.5(3) . . . . ?
O4 C5 C6 N5 2.0(4) . . . . ?
Zn1 N1 N2 N3 178.41(18) . . . . ?
Zn1 N1 N2 Zn2 10.6(2) . . . . ?
Zn2 N2 N3 N4 166.17(19) . . . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1539478'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H4 Cu3 N12 O12, 0.5(O)'
_chemical_formula_sum            'C14 H12 Cu3 N12 O13'
_chemical_formula_weight         746.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.243(13)
_cell_length_b                   10.444(13)
_cell_length_c                   11.595(14)
_cell_angle_alpha                113.73(4)
_cell_angle_beta                 102.22(4)
_cell_angle_gamma                104.23(4)
_cell_volume                     1031(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.599
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  0.5989
_exptl_absorpt_correction_T_min  0.5419
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.380
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.1578
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6550
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.187
_diffrn_reflns_theta_max         25.187
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1956
_reflns_number_total             3644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.915
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     994
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Cu1, O12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N11, O9, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim N10 \\sim N9 \\sim N12
\\sim N11 \\sim N1 \\sim N2 \\sim N3 \\sim N4 \\sim N5 \\sim N6 \\sim N7 \\sim
N8 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8
\\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: O13(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C11(C12,C13,C14,C15,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3469(15) -0.1419(16) 0.7391(14) 0.022(2) Uani 1 1 d . U . . .
C2 C -0.2493(9) -0.1202(10) 0.8669(7) 0.022(2) Uani 1 1 d . U . . .
C3 C -0.1574(10) -0.1985(9) 0.8659(7) 0.026(2) Uani 1 1 d G U . . .
H3 H -0.153620 -0.263927 0.784694 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0710(9) -0.1790(10) 0.9862(9) 0.026(2) Uani 1 1 d G U . . .
C5 C -0.0766(10) -0.0813(11) 1.1076(7) 0.030(2) Uani 1 1 d G U . . .
C6 C -0.1686(10) -0.0030(10) 1.1086(7) 0.028(2) Uani 1 1 d G U . . .
C7 C -0.2550(9) -0.0225(10) 0.9882(8) 0.029(2) Uani 1 1 d G U . . .
H7 H -0.316486 0.029931 0.988853 0.035 Uiso 1 1 calc R . . . .
N10 N -0.1798(14) 0.1020(15) 1.2290(13) 0.032(2) Uani 1 1 d . U . . .
N9 N 0.0162(13) -0.2655(14) 0.9755(13) 0.029(2) Uani 1 1 d . U . . .
C10 C 0.1417(15) 0.3804(15) 0.7548(15) 0.022(2) Uani 1 1 d . U . . .
C11 C 0.2514(8) 0.3676(10) 0.8544(8) 0.022(2) Uani 1 1 d . U . . .
C12 C 0.3275(10) 0.2769(10) 0.8070(7) 0.026(2) Uani 1 1 d G U . . .
H12 H 0.311607 0.227236 0.715473 0.031 Uiso 1 1 calc R . . . .
C13 C 0.4273(9) 0.2604(10) 0.8965(9) 0.026(2) Uani 1 1 d G U . . .
C14 C 0.4510(9) 0.3346(10) 1.0333(8) 0.028(2) Uani 1 1 d G U . . .
C15 C 0.3749(10) 0.4252(10) 1.0807(6) 0.023(2) Uani 1 1 d G U . . .
C16 C 0.2751(9) 0.4417(10) 0.9913(8) 0.026(2) Uani 1 1 d G U . . .
H16 H 0.224136 0.502409 1.023001 0.032 Uiso 1 1 calc R . . . .
N12 N 0.3936(13) 0.5074(14) 1.2201(13) 0.028(2) Uani 1 1 d . U . . .
N11 N 0.4998(14) 0.1656(15) 0.8442(15) 0.037(2) Uani 1 1 d . U . . .
Cu1 Cu -0.14638(17) 0.11695(19) 0.70073(17) 0.0215(5) Uani 1 1 d . U . . .
Cu2 Cu -0.26146(17) 0.29985(19) 0.54084(17) 0.0195(5) Uani 1 1 d . . . . .
Cu3 Cu 0.35348(16) 0.61207(18) 0.69734(16) 0.0183(5) Uani 1 1 d . . . . .
N1 N -0.3122(12) -0.0710(13) 0.6709(12) 0.024(2) Uani 1 1 d . U . . .
N2 N -0.4332(12) -0.1166(13) 0.5680(12) 0.0224(18) Uani 1 1 d . U . . .
N3 N -0.5346(12) -0.2149(13) 0.5715(11) 0.020(2) Uani 1 1 d . U . . .
N4 N -0.4855(12) -0.2335(13) 0.6783(12) 0.0227(18) Uani 1 1 d . U . . .
N5 N 0.0032(12) 0.3097(12) 0.7117(11) 0.0195(19) Uani 1 1 d . U . . .
N6 N -0.0509(12) 0.3609(12) 0.6319(12) 0.019(2) Uani 1 1 d . U . . .
N7 N 0.0500(12) 0.4568(13) 0.6233(12) 0.023(2) Uani 1 1 d . U . . .
N8 N 0.1751(12) 0.4703(13) 0.7020(12) 0.023(2) Uani 1 1 d . U . . .
O1 O -0.2390(14) 0.1878(15) 1.2208(12) 0.057(3) Uani 1 1 d . U . . .
O2 O -0.1637(16) 0.0851(17) 1.3253(14) 0.071(4) Uani 1 1 d . U . . .
O3 O -0.0010(11) -0.0602(11) 1.2307(10) 0.0272(19) Uani 1 1 d . U . . .
O4 O 0.0956(12) -0.2599(13) 1.0746(11) 0.039(2) Uani 1 1 d . U . . .
O5 O 0.0184(14) -0.3424(15) 0.8650(12) 0.055(3) Uani 1 1 d . U . . .
O6 O 0.2944(11) 0.5440(13) 1.2457(11) 0.037(2) Uani 1 1 d . U . . .
O7 O 0.5031(11) 0.5374(12) 1.3125(10) 0.033(2) Uani 1 1 d . U . . .
O8 O 0.5459(10) 0.3087(11) 1.1134(10) 0.0283(19) Uani 1 1 d . U . . .
O9 O 0.5018(16) 0.0658(15) 0.8691(14) 0.064(3) Uani 1 1 d . U . . .
O10 O 0.5555(16) 0.1821(18) 0.7706(15) 0.075(3) Uani 1 1 d . U . . .
O11 O 0.2439(10) 0.5516(11) 0.5163(10) 0.027(2) Uani 1 1 d . U . . .
O12 O -0.2814(10) 0.1541(10) 0.5953(9) 0.0206(14) Uani 1 1 d . U . . .
O13 O -0.080(2) -0.041(2) 0.502(2) 0.035(3) Uani 0.5 1 d . U 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 1.495(14) . ?
C1 N1 1.327(17) . ?
C1 N4 1.339(18) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 N9 1.408(14) . ?
C5 C6 1.3900 . ?
C5 O3 1.372(11) . ?
C6 C7 1.3900 . ?
C6 N10 1.437(15) . ?
C7 H7 0.9300 . ?
N10 O1 1.221(17) . ?
N10 O2 1.184(17) . ?
N9 O4 1.229(15) . ?
N9 O5 1.216(17) . ?
C10 C11 1.505(14) . ?
C10 N5 1.301(17) . ?
C10 N8 1.330(16) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 N11 1.404(16) . ?
C14 C15 1.3900 . ?
C14 O8 1.352(10) . ?
C15 C16 1.3900 . ?
C15 N12 1.434(15) . ?
C16 H16 0.9300 . ?
N12 O6 1.222(16) . ?
N12 O7 1.245(14) . ?
N11 O9 1.191(18) . ?
N11 O10 1.166(19) . ?
Cu1 Cu2 3.392(3) . ?
Cu1 N1 2.103(12) . ?
Cu1 N5 2.148(11) . ?
Cu1 O3 1.890(9) 2_557 ?
Cu1 O4 2.281(12) 2_557 ?
Cu1 O12 1.867(9) . ?
Cu1 O13 2.58(2) . ?
Cu2 Cu3 3.276(4) 2_566 ?
Cu2 N3 1.963(11) 2_456 ?
Cu2 N6 1.998(11) . ?
Cu2 O6 2.505(12) 2_567 ?
Cu2 O11 1.902(9) 2_566 ?
Cu2 O12 1.853(9) . ?
Cu3 N4 2.123(12) 1_665 ?
Cu3 N8 2.076(11) . ?
Cu3 O1 2.593(14) 2_567 ?
Cu3 O7 2.380(11) 2_667 ?
Cu3 O8 1.930(10) 2_667 ?
Cu3 O11 1.911(10) . ?
N1 N2 1.347(15) . ?
N2 N3 1.289(16) . ?
N3 N4 1.342(15) . ?
N5 N6 1.333(14) . ?
N6 N7 1.302(15) . ?
N7 N8 1.344(15) . ?
O13 O13 1.67(4) 2_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
N1 C1 C2 125.9(12) . . ?
N1 C1 N4 109.5(11) . . ?
N4 C1 C2 124.6(12) . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 118.5(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 N9 116.1(8) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N9 123.9(8) . . ?
C4 C5 C6 120.0 . . ?
O3 C5 C4 124.3(7) . . ?
O3 C5 C6 115.7(7) . . ?
C5 C6 N10 123.9(7) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N10 116.1(7) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
O1 N10 C6 118.0(12) . . ?
O2 N10 C6 121.2(13) . . ?
O2 N10 O1 118.6(16) . . ?
O4 N9 C4 122.2(13) . . ?
O5 N9 C4 118.8(11) . . ?
O5 N9 O4 118.9(13) . . ?
N5 C10 C11 125.4(11) . . ?
N5 C10 N8 111.1(11) . . ?
N8 C10 C11 123.5(11) . . ?
C12 C11 C10 118.8(8) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C10 121.2(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 N11 118.2(8) . . ?
C14 C13 N11 121.8(8) . . ?
C15 C14 C13 120.0 . . ?
O8 C14 C13 116.5(8) . . ?
O8 C14 C15 123.4(8) . . ?
C14 C15 N12 123.8(7) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 N12 116.2(7) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
O6 N12 C15 116.9(11) . . ?
O6 N12 O7 120.4(13) . . ?
O7 N12 C15 122.6(12) . . ?
O9 N11 C13 121.9(16) . . ?
O10 N11 C13 118.8(15) . . ?
O10 N11 O9 119.2(18) . . ?
N1 Cu1 Cu2 113.4(3) . . ?
N1 Cu1 N5 172.7(4) . . ?
N1 Cu1 O4 97.2(5) . 2_557 ?
N1 Cu1 O13 93.3(6) . . ?
N5 Cu1 Cu2 59.4(3) . . ?
N5 Cu1 O4 86.9(4) . 2_557 ?
N5 Cu1 O13 85.9(6) . . ?
O3 Cu1 Cu2 149.6(3) 2_557 . ?
O3 Cu1 N1 93.7(4) 2_557 . ?
O3 Cu1 N5 93.0(4) 2_557 . ?
O3 Cu1 O4 80.4(4) 2_557 2_557 ?
O3 Cu1 O13 72.3(6) 2_557 . ?
O4 Cu1 Cu2 108.4(3) 2_557 . ?
O4 Cu1 O13 151.3(5) 2_557 . ?
O12 Cu1 Cu2 24.2(3) . . ?
O12 Cu1 N1 89.2(4) . . ?
O12 Cu1 N5 83.6(4) . . ?
O12 Cu1 O3 166.2(5) . 2_557 ?
O12 Cu1 O4 112.7(4) . 2_557 ?
O12 Cu1 O13 94.1(6) . . ?
O13 Cu1 Cu2 91.6(5) . . ?
Cu3 Cu2 Cu1 160.09(8) 2_566 . ?
N3 Cu2 Cu1 117.8(3) 2_456 . ?
N3 Cu2 Cu3 61.9(3) 2_456 2_566 ?
N3 Cu2 N6 171.2(5) 2_456 . ?
N3 Cu2 O6 95.4(5) 2_456 2_567 ?
N6 Cu2 Cu1 60.5(3) . . ?
N6 Cu2 Cu3 116.4(3) . 2_566 ?
N6 Cu2 O6 93.1(4) . 2_567 ?
O6 Cu2 Cu1 85.7(3) 2_567 . ?
O6 Cu2 Cu3 114.2(3) 2_567 2_566 ?
O11 Cu2 Cu1 156.5(3) 2_566 . ?
O11 Cu2 Cu3 30.9(3) 2_566 2_566 ?
O11 Cu2 N3 85.7(4) 2_566 2_456 ?
O11 Cu2 N6 96.0(4) 2_566 . ?
O11 Cu2 O6 94.4(4) 2_566 2_567 ?
O12 Cu2 Cu1 24.4(3) . . ?
O12 Cu2 Cu3 148.5(3) . 2_566 ?
O12 Cu2 N3 93.5(4) . 2_456 ?
O12 Cu2 N6 84.8(4) . . ?
O12 Cu2 O6 85.6(4) . 2_567 ?
O12 Cu2 O11 179.2(4) . 2_566 ?
N4 Cu3 Cu2 61.3(3) 1_665 2_566 ?
N4 Cu3 O1 89.7(5) 1_665 2_567 ?
N4 Cu3 O7 89.7(4) 1_665 2_667 ?
N8 Cu3 Cu2 111.0(3) . 2_566 ?
N8 Cu3 N4 171.7(4) . 1_665 ?
N8 Cu3 O1 84.5(5) . 2_567 ?
N8 Cu3 O7 97.5(4) . 2_667 ?
O1 Cu3 Cu2 72.0(3) 2_567 2_566 ?
O7 Cu3 Cu2 121.4(3) 2_667 2_566 ?
O7 Cu3 O1 163.9(4) 2_667 2_567 ?
O8 Cu3 Cu2 144.8(3) 2_667 2_566 ?
O8 Cu3 N4 93.7(4) 2_667 1_665 ?
O8 Cu3 N8 91.7(4) 2_667 . ?
O8 Cu3 O1 84.4(4) 2_667 2_567 ?
O8 Cu3 O7 79.6(4) 2_667 2_667 ?
O11 Cu3 Cu2 30.7(3) . 2_566 ?
O11 Cu3 N4 86.0(4) . 1_665 ?
O11 Cu3 N8 87.9(4) . . ?
O11 Cu3 O1 88.7(4) . 2_567 ?
O11 Cu3 O7 107.3(4) . 2_667 ?
O11 Cu3 O8 173.1(4) . 2_667 ?
C1 N1 Cu1 138.3(9) . . ?
C1 N1 N2 106.4(11) . . ?
N2 N1 Cu1 113.4(8) . . ?
N3 N2 N1 108.7(10) . . ?
N2 N3 Cu2 125.8(8) . 2_456 ?
N2 N3 N4 109.8(11) . . ?
N4 N3 Cu2 123.5(9) . 2_456 ?
C1 N4 Cu3 141.5(10) . 1_445 ?
N3 N4 C1 105.6(11) . . ?
N3 N4 Cu3 112.9(8) . 1_445 ?
C10 N5 Cu1 138.7(9) . . ?
C10 N5 N6 104.6(11) . . ?
N6 N5 Cu1 115.2(8) . . ?
N5 N6 Cu2 123.5(9) . . ?
N7 N6 Cu2 124.8(8) . . ?
N7 N6 N5 111.7(10) . . ?
N6 N7 N8 106.2(10) . . ?
C10 N8 Cu3 140.5(9) . . ?
C10 N8 N7 106.4(11) . . ?
N7 N8 Cu3 113.1(8) . . ?
N10 O1 Cu3 156.3(12) . 2_567 ?
C5 O3 Cu1 136.7(8) . 2_557 ?
N9 O4 Cu1 131.9(10) . 2_557 ?
N12 O6 Cu2 133.8(9) . 2_567 ?
N12 O7 Cu3 125.8(9) . 2_667 ?
C14 O8 Cu3 138.7(8) . 2_667 ?
Cu2 O11 Cu3 118.4(5) 2_566 . ?
Cu2 O12 Cu1 131.5(5) . . ?
O13 O13 Cu1 116.1(17) 2_556 . ?

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
C1 C2 C3 C4 -178.2(10) . . . . ?
C1 C2 C7 C6 178.2(10) . . . . ?
C1 N1 N2 N3 -2.3(15) . . . . ?
C2 C1 N1 Cu1 -14(2) . . . . ?
C2 C1 N1 N2 -176.2(13) . . . . ?
C2 C1 N4 Cu3 -1(3) . . . 1_445 ?
C2 C1 N4 N3 177.4(12) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 N9 178.6(10) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 O3 176.7(11) . . . . ?
C3 C4 N9 O4 -178.9(11) . . . . ?
C3 C4 N9 O5 4.9(16) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 N10 -178.9(11) . . . . ?
C4 C5 O3 Cu1 9.4(16) . . . 2_557 ?
C4 N9 O4 Cu1 -3(2) . . . 2_557 ?
C5 C4 N9 O4 -0.4(18) . . . . ?
C5 C4 N9 O5 -176.6(11) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 N10 O1 164.3(12) . . . . ?
C5 C6 N10 O2 -32.8(19) . . . . ?
C6 C5 O3 Cu1 -173.8(8) . . . 2_557 ?
C6 N10 O1 Cu3 170(2) . . . 2_567 ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C6 N10 O1 -14.7(17) . . . . ?
C7 C6 N10 O2 148.2(13) . . . . ?
N10 C6 C7 C2 179.0(10) . . . . ?
N9 C4 C5 C6 -178.4(11) . . . . ?
N9 C4 C5 O3 -1.8(12) . . . . ?
C10 C11 C12 C13 -178.6(9) . . . . ?
C10 C11 C16 C15 178.6(10) . . . . ?
C10 N5 N6 Cu2 -177.3(10) . . . . ?
C10 N5 N6 N7 1.4(16) . . . . ?
C11 C10 N5 Cu1 -19(2) . . . . ?
C11 C10 N5 N6 176.7(13) . . . . ?
C11 C10 N8 Cu3 6(3) . . . . ?
C11 C10 N8 N7 -177.1(13) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 N11 178.8(10) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 O8 177.7(9) . . . . ?
C12 C13 N11 O9 -126.5(13) . . . . ?
C12 C13 N11 O10 50.8(17) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 N12 -179.2(10) . . . . ?
C13 C14 O8 Cu3 169.3(8) . . . 2_667 ?
C14 C13 N11 O9 52.3(17) . . . . ?
C14 C13 N11 O10 -130.3(13) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C15 N12 O6 -158.2(9) . . . . ?
C14 C15 N12 O7 19.7(15) . . . . ?
C15 C14 O8 Cu3 -13.1(15) . . . 2_667 ?
C15 N12 O6 Cu2 -174.8(8) . . . 2_567 ?
C15 N12 O7 Cu3 -31.0(16) . . . 2_667 ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C15 N12 O6 22.6(14) . . . . ?
C16 C15 N12 O7 -159.5(10) . . . . ?
N12 C15 C16 C11 179.2(9) . . . . ?
N11 C13 C14 C15 -178.8(11) . . . . ?
N11 C13 C14 O8 -1.1(11) . . . . ?
Cu1 N1 N2 N3 -169.6(9) . . . . ?
Cu1 N5 N6 Cu2 14.1(14) . . . . ?
Cu1 N5 N6 N7 -167.2(9) . . . . ?
Cu2 N3 N4 C1 -171.1(10) 2_456 . . . ?
Cu2 N3 N4 Cu3 7.7(13) 2_456 . . 1_445 ?
Cu2 N6 N7 N8 178.0(9) . . . . ?
Cu3 Cu2 O12 Cu1 139.3(4) 2_566 . . . ?
N1 C1 C2 C3 -85.3(15) . . . . ?
N1 C1 C2 C7 96.5(15) . . . . ?
N1 C1 N4 Cu3 -178.9(11) . . . 1_445 ?
N1 C1 N4 N3 -0.7(16) . . . . ?
N1 Cu1 O12 Cu2 -178.1(8) . . . . ?
N1 N2 N3 Cu2 171.9(9) . . . 2_456 ?
N1 N2 N3 N4 2.0(15) . . . . ?
N2 N3 N4 C1 -0.8(16) . . . . ?
N2 N3 N4 Cu3 178.0(9) . . . 1_445 ?
N3 Cu2 O12 Cu1 175.6(8) 2_456 . . . ?
N4 C1 C2 C3 97.0(15) . . . . ?
N4 C1 C2 C7 -81.2(15) . . . . ?
N4 C1 N1 Cu1 164.2(11) . . . . ?
N4 C1 N1 N2 1.8(16) . . . . ?
N5 C10 C11 C12 101.3(15) . . . . ?
N5 C10 C11 C16 -77.4(16) . . . . ?
N5 C10 N8 Cu3 -175.5(12) . . . . ?
N5 C10 N8 N7 1.2(17) . . . . ?
N5 Cu1 O12 Cu2 0.5(7) . . . . ?
N5 N6 N7 N8 -0.7(16) . . . . ?
N6 Cu2 O12 Cu1 4.3(8) . . . . ?
N6 N7 N8 C10 -0.3(15) . . . . ?
N6 N7 N8 Cu3 177.4(9) . . . . ?
N8 C10 C11 C12 -80.6(15) . . . . ?
N8 C10 C11 C16 100.7(15) . . . . ?
N8 C10 N5 Cu1 162.7(11) . . . . ?
N8 C10 N5 N6 -1.6(17) . . . . ?
O2 N10 O1 Cu3 7(4) . . . 2_567 ?
O3 C5 C6 C7 -176.9(10) . . . . ?
O3 C5 C6 N10 4.1(11) . . . . ?
O3 Cu1 O12 Cu2 -75.9(19) 2_557 . . . ?
O4 Cu1 O12 Cu2 84.4(8) 2_557 . . . ?
O5 N9 O4 Cu1 173.0(11) . . . 2_557 ?
O6 N12 O7 Cu3 146.8(11) . . . 2_667 ?
O6 Cu2 O12 Cu1 -89.3(7) 2_567 . . . ?
O7 N12 O6 Cu2 7(2) . . . 2_567 ?
O8 C14 C15 C16 -177.5(10) . . . . ?
O8 C14 C15 N12 3.3(11) . . . . ?
O13 Cu1 O12 Cu2 -84.9(8) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1539477'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 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            'C7 H2 Ag2 N6 O5'
_chemical_formula_weight         465.89

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.523(10)
_cell_length_b                   11.003(8)
_cell_length_c                   9.244(8)
_cell_angle_alpha                90
_cell_angle_beta                 130.792(15)
_cell_angle_gamma                90
_cell_volume                     1041.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1059
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      24.77

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.972
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.796
_shelx_estimated_absorpt_T_min   0.659
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_T_max  0.7510
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2651
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.718
_diffrn_reflns_theta_max         24.937
_diffrn_reflns_theta_full        24.937
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             903
_reflns_number_gt                712
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0951P)²] 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         903
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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
Ag1 Ag 0.68066(6) 0.41355(5) 0.44563(10) 0.0397(4) Uani 1 1 d . . . . .
C1 C 0.5000 0.9157(9) 0.2500 0.029(3) Uani 1 2 d S T P . .
C2 C 0.5844(7) 0.8540(7) 0.4193(13) 0.0309(19) Uani 1 1 d . . . . .
H2 H 0.6420 0.8962 0.5338 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5829(7) 0.7290(7) 0.4182(13) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.5000 0.6580(10) 0.2500 0.029(3) Uani 1 2 d S T P . .
N1 N 0.6756(8) 0.6749(7) 0.6086(12) 0.0417(19) Uani 1 1 d . . . . .
O1 O 0.5000 0.5395(7) 0.2500 0.034(2) Uani 1 2 d S T P . .
O2 O 0.7665(7) 0.7356(7) 0.7394(10) 0.0544(19) Uani 1 1 d . . . . .
O3 O 0.6595(8) 0.5667(6) 0.6285(12) 0.059(2) Uani 1 1 d . . . . .
C5 C 0.5000 1.0473(10) 0.2500 0.030(3) Uani 1 2 d S T P . .
N3 N 0.6059(6) 1.1211(6) 0.3496(11) 0.0349(18) Uani 1 1 d . . . . .
N2 N 0.5643(6) 1.2334(6) 0.3118(11) 0.041(2) 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
Ag1 N3 2.218(7) 7_666 ?
Ag1 O1 2.321(5) . ?
Ag1 N2 2.322(7) 1_545 ?
Ag1 O3 2.532(8) . ?
C1 C2 1.371(10) . ?
C1 C2 1.371(10) 2_655 ?
C1 C5 1.448(14) . ?
C2 C3 1.375(12) . ?
C3 C4 1.417(10) . ?
C3 N1 1.463(11) . ?
C4 O1 1.303(14) . ?
C4 C3 1.417(10) 2_655 ?
N1 O2 1.215(10) . ?
N1 O3 1.246(10) . ?
O1 Ag1 2.321(5) 2_655 ?
C5 N3 1.355(9) . ?
C5 N3 1.355(9) 2_655 ?
N3 N2 1.307(9) . ?
N3 Ag1 2.218(7) 7_666 ?
N2 N2 1.316(13) 2_655 ?
N2 Ag1 2.322(7) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ag1 O1 152.6(2) 7_666 . ?
N3 Ag1 N2 111.0(2) 7_666 1_545 ?
O1 Ag1 N2 95.3(2) . 1_545 ?
N3 Ag1 O3 101.3(3) 7_666 . ?
O1 Ag1 O3 66.6(2) . . ?
N2 Ag1 O3 126.2(3) 1_545 . ?
C2 C1 C2 120.6(10) . 2_655 ?
C2 C1 C5 119.7(5) . . ?
C2 C1 C5 119.7(5) 2_655 . ?
C1 C2 C3 119.3(8) . . ?
C2 C3 C4 123.8(8) . . ?
C2 C3 N1 113.7(8) . . ?
C4 C3 N1 122.5(7) . . ?
O1 C4 C3 123.5(5) . 2_655 ?
O1 C4 C3 123.5(5) . . ?
C3 C4 C3 113.0(10) 2_655 . ?
O2 N1 O3 122.6(8) . . ?
O2 N1 C3 119.2(8) . . ?
O3 N1 C3 118.2(8) . . ?
C4 O1 Ag1 126.67(16) . . ?
C4 O1 Ag1 126.67(16) . 2_655 ?
Ag1 O1 Ag1 106.7(3) . 2_655 ?
N1 O3 Ag1 115.5(7) . . ?
N3 C5 N3 106.3(10) . 2_655 ?
N3 C5 C1 126.8(5) . . ?
N3 C5 C1 126.8(5) 2_655 . ?
N2 N3 C5 107.8(7) . . ?
N2 N3 Ag1 118.9(5) . 7_666 ?
C5 N3 Ag1 133.3(6) . 7_666 ?
N3 N2 N2 109.0(4) . 2_655 ?
N3 N2 Ag1 129.9(5) . 1_565 ?
N2 N2 Ag1 120.90(18) 2_655 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 -0.6(6) 2_655 . . . ?
C5 C1 C2 C3 179.4(6) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C2 C3 N1 -178.7(7) . . . . ?
C2 C3 C4 O1 179.4(6) . . . . ?
N1 C3 C4 O1 -0.7(9) . . . . ?
C2 C3 C4 C3 -0.6(6) . . . 2_655 ?
N1 C3 C4 C3 179.3(9) . . . 2_655 ?
C2 C3 N1 O2 -19.6(12) . . . . ?
C4 C3 N1 O2 160.5(8) . . . . ?
C2 C3 N1 O3 162.0(9) . . . . ?
C4 C3 N1 O3 -17.9(12) . . . . ?
C3 C4 O1 Ag1 142.5(4) 2_655 . . . ?
C3 C4 O1 Ag1 -37.5(4) . . . . ?
C3 C4 O1 Ag1 -37.5(4) 2_655 . . 2_655 ?
C3 C4 O1 Ag1 142.5(4) . . . 2_655 ?
O2 N1 O3 Ag1 -114.6(9) . . . . ?
C3 N1 O3 Ag1 63.7(9) . . . . ?
C2 C1 C5 N3 44.3(6) . . . . ?
C2 C1 C5 N3 -135.7(6) 2_655 . . . ?
C2 C1 C5 N3 -135.7(6) . . . 2_655 ?
C2 C1 C5 N3 44.3(6) 2_655 . . 2_655 ?
N3 C5 N3 N2 0.6(5) 2_655 . . . ?
C1 C5 N3 N2 -179.4(5) . . . . ?
N3 C5 N3 Ag1 178.7(10) 2_655 . . 7_666 ?
C1 C5 N3 Ag1 -1.3(10) . . . 7_666 ?
C5 N3 N2 N2 -1.5(13) . . . 2_655 ?
Ag1 N3 N2 N2 -179.9(8) 7_666 . . 2_655 ?
C5 N3 N2 Ag1 173.0(5) . . . 1_565 ?
Ag1 N3 N2 Ag1 -5.4(12) 7_666 . . 1_565 ?

_refine_diff_density_max         1.760
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.224

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1539484'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H6 Cu N6 O7'
_chemical_formula_weight         349.70

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 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+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.66(2)
_cell_length_b                   11.62(1)
_cell_length_c                   18.53(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.62(4)
_cell_angle_gamma                90
_cell_volume                     2450(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1009
_cell_measurement_theta_min      21.90
_cell_measurement_theta_max      3.54

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.831
_shelx_estimated_absorpt_T_min   0.689
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_T_max  0.7341
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2106
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_full        24.964
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2106
_reflns_number_gt                1275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1917P)²+26.2325P] 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         2106
_refine_ls_number_parameters     191
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.3500
_refine_ls_wR_factor_gt          0.3194
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.098
_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 0.0640(12) 0.2590(10) 0.0908(8) 0.028(3) Uani 1 1 d . . . . .
C2 C -0.0147(12) 0.2007(10) 0.1286(8) 0.029(3) Uani 1 1 d . . . . .
C3 C -0.0919(12) 0.2532(11) 0.1645(8) 0.030(3) Uani 1 1 d . . . . .
H3 H -0.141483 0.210748 0.187344 0.036 Uiso 1 1 calc R U . . .
C4 C -0.0925(13) 0.3745(12) 0.1650(9) 0.037(3) Uani 1 1 d . . . . .
C5 C -0.0179(13) 0.4391(12) 0.1326(8) 0.033(3) Uani 1 1 d . . . . .
H5 H -0.017542 0.518893 0.136368 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0568(11) 0.3841(10) 0.0942(8) 0.024(3) Uani 1 1 d . . . . .
C7 C 0.1304(12) 0.4524(11) 0.0589(8) 0.030(3) Uani 1 1 d . . . . .
Cu1 Cu 0.22583(15) 0.25536(12) -0.01180(10) 0.0301(7) Uani 1 1 d . . . . .
N1 N -0.0161(12) 0.0741(10) 0.1309(8) 0.046(3) Uani 1 1 d . U . . .
N2 N -0.1749(14) 0.4321(11) 0.2019(8) 0.051(4) Uani 1 1 d . . . . .
N3 N 0.1437(11) 0.5701(8) 0.0662(7) 0.035(3) Uani 1 1 d . . . . .
N4 N 0.2219(10) 0.5957(9) 0.0230(7) 0.030(3) Uani 1 1 d . . . . .
N5 N 0.2578(10) 0.5053(8) -0.0069(6) 0.030(3) Uani 1 1 d . . . . .
N6 N 0.2030(10) 0.4140(8) 0.0141(7) 0.032(3) Uani 1 1 d . . . . .
O1 O 0.0477(15) 0.0197(13) 0.0987(9) 0.077(4) Uani 1 1 d . U . . .
O2 O -0.0823(15) 0.0251(11) 0.1628(10) 0.092(6) Uani 1 1 d . . . . .
O3 O -0.2412(12) 0.3753(10) 0.2293(8) 0.064(4) Uani 1 1 d . . . . .
O4 O -0.1712(13) 0.5375(10) 0.2047(8) 0.077(5) Uani 1 1 d . . . . .
O5 O 0.1305(9) 0.2071(8) 0.0551(6) 0.041(3) Uani 1 1 d . . . . .
O6 O 0.3432(11) 0.3079(8) -0.0700(7) 0.059(4) Uani 1 1 d . . . . .
O7 O 0.0726(13) 0.2345(11) -0.1212(9) 0.073(4) 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 O5 1.275(17) . ?
C1 C2 1.440(18) . ?
C1 C6 1.459(16) . ?
C2 C3 1.373(19) . ?
C2 N1 1.471(17) . ?
C3 C4 1.409(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(19) . ?
C4 N2 1.458(18) . ?
C5 C6 1.394(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(19) . ?
C7 N3 1.379(17) . ?
C7 N6 1.383(16) . ?
Cu1 O5 1.921(9) . ?
Cu1 N6 1.938(10) . ?
Cu1 N4 1.977(10) 4_544 ?
Cu1 O6 2.013(10) . ?
Cu1 O7 2.403(16) . ?
N1 O2 1.212(16) . ?
N1 O1 1.226(19) . ?
N2 O3 1.210(17) . ?
N2 O4 1.227(18) . ?
N3 N4 1.371(15) . ?
N4 N5 1.299(15) . ?
N5 N6 1.339(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 C1 C2 123.6(11) . . ?
O5 C1 C6 122.8(12) . . ?
C2 C1 C6 113.5(11) . . ?
C3 C2 C1 125.5(12) . . ?
C3 C2 N1 114.7(11) . . ?
C1 C2 N1 119.8(11) . . ?
C2 C3 C4 116.9(12) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 122.4(13) . . ?
C5 C4 N2 119.8(12) . . ?
C3 C4 N2 117.8(12) . . ?
C4 C5 C6 119.7(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 119.0(11) . . ?
C5 C6 C1 121.8(12) . . ?
C7 C6 C1 119.2(11) . . ?
N3 C7 N6 107.9(11) . . ?
N3 C7 C6 124.9(11) . . ?
N6 C7 C6 127.1(11) . . ?
O5 Cu1 N6 89.3(4) . . ?
O5 Cu1 N4 91.6(4) . 4_544 ?
N6 Cu1 N4 168.7(5) . 4_544 ?
O5 Cu1 O6 172.4(5) . . ?
N6 Cu1 O6 89.4(4) . . ?
N4 Cu1 O6 88.1(4) 4_544 . ?
O5 Cu1 O7 95.0(5) . . ?
N6 Cu1 O7 100.8(5) . . ?
N4 Cu1 O7 90.4(5) 4_544 . ?
O6 Cu1 O7 92.6(6) . . ?
O2 N1 O1 120.9(13) . . ?
O2 N1 C2 119.8(13) . . ?
O1 N1 C2 119.3(12) . . ?
O3 N2 O4 123.2(12) . . ?
O3 N2 C4 119.6(12) . . ?
O4 N2 C4 117.2(12) . . ?
N4 N3 C7 103.5(10) . . ?
N5 N4 N3 113.0(10) . . ?
N5 N4 Cu1 125.4(9) . 4_554 ?
N3 N4 Cu1 121.7(8) . 4_554 ?
N4 N5 N6 107.4(10) . . ?
N5 N6 C7 108.2(10) . . ?
N5 N6 Cu1 125.6(8) . . ?
C7 N6 Cu1 126.2(8) . . ?
C1 O5 Cu1 134.4(8) . . ?

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
O5 C1 C2 C3 -176.6(15) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
O5 C1 C2 N1 4(2) . . . . ?
C6 C1 C2 N1 -179.0(12) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
N1 C2 C3 C4 178.9(13) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 N2 179.2(14) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
N2 C4 C5 C6 -176.9(14) . . . . ?
C4 C5 C6 C7 177.9(14) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
O5 C1 C6 C5 179.0(14) . . . . ?
C2 C1 C6 C5 1.5(19) . . . . ?
O5 C1 C6 C7 -3(2) . . . . ?
C2 C1 C6 C7 179.9(13) . . . . ?
C5 C6 C7 N3 7(2) . . . . ?
C1 C6 C7 N3 -170.9(13) . . . . ?
C5 C6 C7 N6 -174.8(14) . . . . ?
C1 C6 C7 N6 7(2) . . . . ?
C3 C2 N1 O2 0(2) . . . . ?
C1 C2 N1 O2 180.0(17) . . . . ?
C3 C2 N1 O1 178.1(16) . . . . ?
C1 C2 N1 O1 -2(2) . . . . ?
C5 C4 N2 O3 179.0(16) . . . . ?
C3 C4 N2 O3 -1(2) . . . . ?
C5 C4 N2 O4 -2(2) . . . . ?
C3 C4 N2 O4 177.0(16) . . . . ?
N6 C7 N3 N4 1.7(15) . . . . ?
C6 C7 N3 N4 179.8(14) . . . . ?
C7 N3 N4 N5 -1.7(15) . . . . ?
C7 N3 N4 Cu1 179.7(9) . . . 4_554 ?
N3 N4 N5 N6 1.1(16) . . . . ?
Cu1 N4 N5 N6 179.6(9) 4_554 . . . ?
N4 N5 N6 C7 0.0(16) . . . . ?
N4 N5 N6 Cu1 -178.2(9) . . . . ?
N3 C7 N6 N5 -1.1(16) . . . . ?
C6 C7 N6 N5 -179.2(14) . . . . ?
N3 C7 N6 Cu1 177.1(10) . . . . ?
C6 C7 N6 Cu1 -1(2) . . . . ?
C2 C1 O5 Cu1 169.2(10) . . . . ?
C6 C1 O5 Cu1 -8(2) . . . . ?

_refine_diff_density_max         2.068
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.245

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1539480'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H24 Cu N6 O16'
_chemical_formula_weight         511.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   7.83(3)
_cell_length_b                   8.07(4)
_cell_length_c                   12.27(7)
_cell_angle_alpha                92.9(3)
_cell_angle_beta                 108.43(16)
_cell_angle_gamma                90.0(2)
_cell_volume                     735(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    316
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.62
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.770
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.1217
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4525
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         1.751
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1544
_reflns_number_total             2579
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.922
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.321
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     389
_refine_ls_R_factor_all          0.2221
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4291
_refine_ls_wR_factor_ref         0.2747
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1A-O2A = N1A-O3A = N1B-O2B = N1B-O3B = N2A-O4A = N2A-O5A = N2B-O4B = N2B-O5B
 1.22 with sigma of 0.02
 C2A-N1A = C2B-N1B = C6A-N2A = C6B-N2B
 1.46 with sigma of 0.02
 C1-C2B = C2B-C3B = C3B-C4 = C4-C5B = C5B-C6B = C6B-C1
 1.39 with sigma of 0.02
 C1-C2A = C2A-C3A = C3A-C4 = C4-C5A = C5A-C6A = C6A-C1
 1.39 with sigma of 0.02
 C2A-O2A \\sim C2A-O3A \\sim C6A-O4A \\sim C6A-O5A \\sim C2B-O2B \\sim C2B-O3B
\\sim C6B-O4B \\sim C6B-O5B
 with sigma of 0.01
 O2A-O3A \\sim O2B-O3B \\sim O4A-O5A \\sim O4B-O5B
 with sigma of 0.01
 C1-C3B \\sim C2B-C4 \\sim C3B-C5B \\sim C4-C6B \\sim C5B-C1 \\sim C6B-C2B
 with sigma of 0.01
 C1-C3A \\sim C2A-C4 \\sim C3A-C5A \\sim C4-C6A \\sim C5A-C1 \\sim C6A-C2A
 with sigma of 0.01
3. Restrained planarity
 C1, C2B, C3B, C4, C5B, C6B, N1B, N2B, O2B, O3B, O4B, O5B
 with sigma of 0.01
 C1, C2A, C3A, C4, C5A, C6A, N1A, N2A, O2A, O3A, O4A, O5A
 with sigma of 0.01
4. Rigid bond restraints
 O1, C1, C4, C2A, C3A, C5A, C6A, N1A, N2A, O2A, O3A, O4A, O5A, C2B, C3B, C5B,
 C6B, N1B, N2B, O2B, O3B, O4B, O5B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
O1 \\sim C1 \\sim C4 \\sim C2A \\sim C3A \\sim C5A \\sim C6A \\sim N1A \\sim
N2A \\sim O2A \\sim O3A \\sim O4A \\sim O5A \\sim C2B \\sim C3B \\sim C5B \\sim
C6B \\sim N1B \\sim N2B \\sim O2B \\sim O3B \\sim O4B \\sim O5B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Sof(C2B)=Sof(C3B)=Sof(H3B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(N1B)=Sof(N2B)=
 Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=1-FVAR(1)
 Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(N1A)=Sof(N2A)=
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C5A(H5A), C3B(H3B), C5B(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5730(17) 0.3020(11) 0.6553(9) 0.066(3) Uani 1 1 d D U . . .
C4 C 0.464(2) 0.1932(19) 0.4222(10) 0.057(4) Uani 1 1 d D U . . .
C7 C 0.399(2) 0.1589(19) 0.2997(13) 0.024(3) Uani 1 1 d . U . . .
C2A C 0.6712(16) 0.3334(12) 0.5900(12) 0.062(4) Uani 0.541(9) 1 d D U . A 1
C3A C 0.626(2) 0.2828(18) 0.4715(13) 0.063(4) Uani 0.541(9) 1 d D U . A 1
H3A H 0.700660 0.307948 0.428554 0.076 Uiso 0.541(9) 1 calc R . . A 1
C5A C 0.356(2) 0.1580(19) 0.4909(14) 0.060(4) Uani 0.541(9) 1 d D U . A 1
H5A H 0.249610 0.098288 0.456876 0.072 Uiso 0.541(9) 1 calc R . . A 1
C6A C 0.399(2) 0.2061(16) 0.6041(13) 0.061(4) Uani 0.541(9) 1 d D U . A 1
N1A N 0.835(2) 0.427(2) 0.6493(15) 0.058(5) Uani 0.541(9) 1 d D U . A 1
N2A N 0.266(3) 0.156(2) 0.6611(16) 0.068(5) Uani 0.541(9) 1 d D U . A 1
O2A O 0.872(3) 0.469(2) 0.7509(13) 0.057(7) Uani 0.541(9) 1 d D U . A 1
O3A O 0.937(2) 0.463(2) 0.5955(19) 0.074(7) Uani 0.541(9) 1 d D U . A 1
O4A O 0.299(4) 0.197(3) 0.7626(14) 0.096(8) Uani 0.541(9) 1 d D U . A 1
O5A O 0.134(2) 0.078(2) 0.607(2) 0.088(8) Uani 0.541(9) 1 d D U . A 1
C2B C 0.6985(19) 0.2063(14) 0.6069(13) 0.066(4) Uani 0.459(9) 1 d D U . A 2
C3B C 0.636(2) 0.1586(17) 0.4944(15) 0.063(4) Uani 0.459(9) 1 d D U . A 2
H3B H 0.712193 0.098990 0.462856 0.076 Uiso 0.459(9) 1 calc R . . A 2
C5B C 0.347(2) 0.284(2) 0.4686(13) 0.060(4) Uani 0.459(9) 1 d D U . A 2
H5B H 0.231307 0.309194 0.423462 0.072 Uiso 0.459(9) 1 calc R . . A 2
C6B C 0.412(2) 0.3335(15) 0.5861(12) 0.059(4) Uani 0.459(9) 1 d D U . A 2
N1B N 0.885(3) 0.150(2) 0.6580(19) 0.075(6) Uani 0.459(9) 1 d D U . A 2
N2B N 0.306(3) 0.427(2) 0.6448(16) 0.052(5) Uani 0.459(9) 1 d D U . A 2
O2B O 0.961(3) 0.184(3) 0.7603(17) 0.115(11) Uani 0.459(9) 1 d D U . A 2
O3B O 0.958(3) 0.072(2) 0.599(2) 0.097(9) Uani 0.459(9) 1 d D U . A 2
O4B O 0.368(3) 0.467(2) 0.7468(13) 0.056(7) Uani 0.459(9) 1 d D U . A 2
O5B O 0.151(2) 0.465(3) 0.5892(19) 0.062(7) Uani 0.459(9) 1 d D U . A 2
Cu1 Cu 0.500000 0.000000 0.000000 0.0270(9) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.000000 0.000000 0.0265(9) Uani 1 2 d S T P . .
N3 N 0.222(3) 0.124(2) 0.2339(16) 0.053(5) Uani 1 1 d . U . . .
N4 N 0.2292(18) 0.0809(16) 0.1266(11) 0.024(3) Uani 1 1 d . U . . .
N5 N 0.3982(19) 0.0787(17) 0.1276(10) 0.026(3) Uani 1 1 d . . . . .
N6 N 0.512(2) 0.128(2) 0.2335(14) 0.046(4) Uani 1 1 d . U . . .
O1 O 0.640(2) 0.2977(18) 0.7763(11) 0.065(4) Uani 1 1 d . U . . .
O6 O -0.0477(16) 0.2329(14) -0.0438(11) 0.035(3) Uani 1 1 d . . . B 1
O7 O 0.5018(17) 0.2334(15) -0.0438(11) 0.038(3) Uani 1 1 d . . . C 1
O8 O 0.8080(15) 0.0320(14) 0.1157(9) 0.029(3) Uani 1 1 d . . . D 1


_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 C2A 1.307(14) . ?
C1 C6A 1.504(15) . ?
C1 C2B 1.496(15) . ?
C1 C6B 1.311(15) . ?
C1 O1 1.412(19) . ?
C4 C7 1.44(2) . ?
C4 C3A 1.406(16) . ?
C4 C5A 1.405(15) . ?
C4 C3B 1.397(16) . ?
C4 C5B 1.408(16) . ?
C7 N3 1.39(2) . ?
C7 N6 1.39(2) . ?
C2A C3A 1.422(17) . ?
C2A N1A 1.446(17) . ?
C3A H3A 0.9300 . ?
C5A H5A 0.9300 . ?
C5A C6A 1.358(17) . ?
C6A N2A 1.493(17) . ?
N1A O2A 1.220(18) . ?
N1A O3A 1.234(17) . ?
N2A O4A 1.219(18) . ?
N2A O5A 1.200(17) . ?
C2B C3B 1.347(18) . ?
C2B N1B 1.481(18) . ?
C3B H3B 0.9300 . ?
C5B H5B 0.9300 . ?
C5B C6B 1.406(18) . ?
C6B N2B 1.450(17) . ?
N1B O2B 1.225(18) . ?
N1B O3B 1.205(18) . ?
N2B O4B 1.219(18) . ?
N2B O5B 1.234(18) . ?
Cu1 N5 2.045(14) 2_655 ?
Cu1 N5 2.045(14) . ?
Cu1 O7 1.986(16) . ?
Cu1 O7 1.986(16) 2_655 ?
Cu1 O8 2.388(15) 2_655 ?
Cu1 O8 2.388(15) . ?
Cu2 N4 2.049(15) . ?
Cu2 N4 2.049(15) 2 ?
Cu2 O6 1.983(16) . ?
Cu2 O6 1.983(16) 2 ?
Cu2 O8 2.378(14) 2_655 ?
Cu2 O8 2.378(14) 1_455 ?
N3 N4 1.36(2) . ?
N4 N5 1.321(19) . ?
N5 N6 1.36(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
C2A C1 C6A 119.1(8) . . ?
C2A C1 O1 124.4(12) . . ?
C6B C1 C2B 118.2(9) . . ?
C6B C1 O1 131.2(13) . . ?
O1 C1 C6A 112.8(11) . . ?
O1 C1 C2B 107.8(12) . . ?
C3A C4 C7 119.3(12) . . ?
C5A C4 C7 121.0(12) . . ?
C5A C4 C3A 119.2(8) . . ?
C3B C4 C7 125.4(13) . . ?
C3B C4 C5B 118.6(9) . . ?
C5B C4 C7 115.7(13) . . ?
N3 C7 C4 125.9(14) . . ?
N6 C7 C4 123.5(15) . . ?
N6 C7 N3 109.7(15) . . ?
C1 C2A C3A 124.7(9) . . ?
C1 C2A N1A 113.7(12) . . ?
C3A C2A N1A 121.6(13) . . ?
C4 C3A C2A 117.0(8) . . ?
C4 C3A H3A 121.5 . . ?
C2A C3A H3A 121.5 . . ?
C4 C5A H5A 118.1 . . ?
C6A C5A C4 123.9(9) . . ?
C6A C5A H5A 118.1 . . ?
C5A C6A C1 116.1(8) . . ?
C5A C6A N2A 115.2(13) . . ?
N2A C6A C1 128.6(12) . . ?
O2A N1A C2A 120.9(14) . . ?
O2A N1A O3A 120.1(18) . . ?
O3A N1A C2A 119.0(14) . . ?
O4A N2A C6A 117.5(14) . . ?
O5A N2A C6A 119.6(14) . . ?
O5A N2A O4A 122.9(18) . . ?
C3B C2B C1 116.8(9) . . ?
C3B C2B N1B 110.3(14) . . ?
N1B C2B C1 133.0(13) . . ?
C4 C3B H3B 118.0 . . ?
C2B C3B C4 124.1(9) . . ?
C2B C3B H3B 118.0 . . ?
C4 C5B H5B 121.3 . . ?
C6B C5B C4 117.4(9) . . ?
C6B C5B H5B 121.3 . . ?
C1 C6B C5B 124.9(9) . . ?
C1 C6B N2B 112.0(12) . . ?
C5B C6B N2B 123.0(13) . . ?
O2B N1B C2B 118.1(14) . . ?
O3B N1B C2B 119.8(14) . . ?
O3B N1B O2B 122.1(19) . . ?
O4B N2B C6B 120.8(15) . . ?
O4B N2B O5B 120.6(18) . . ?
O5B N2B C6B 118.6(14) . . ?
N5 Cu1 N5 180.0 2_655 . ?
N5 Cu1 O8 84.9(6) . 2_655 ?
N5 Cu1 O8 95.1(6) . . ?
N5 Cu1 O8 84.9(6) 2_655 . ?
N5 Cu1 O8 95.1(6) 2_655 2_655 ?
O7 Cu1 N5 91.0(6) . 2_655 ?
O7 Cu1 N5 90.9(6) 2_655 . ?
O7 Cu1 N5 89.1(6) 2_655 2_655 ?
O7 Cu1 N5 89.0(6) . . ?
O7 Cu1 O7 180.0 . 2_655 ?
O7 Cu1 O8 89.6(5) . . ?
O7 Cu1 O8 90.4(5) 2_655 . ?
O7 Cu1 O8 89.6(5) 2_655 2_655 ?
O7 Cu1 O8 90.4(5) . 2_655 ?
O8 Cu1 O8 180.0 2_655 . ?
N4 Cu2 N4 180.0 2 . ?
N4 Cu2 O8 95.4(6) 2 2_655 ?
N4 Cu2 O8 95.4(6) . 1_455 ?
N4 Cu2 O8 84.6(6) . 2_655 ?
N4 Cu2 O8 84.6(6) 2 1_455 ?
O6 Cu2 N4 88.8(6) . . ?
O6 Cu2 N4 91.2(6) . 2 ?
O6 Cu2 N4 91.2(6) 2 . ?
O6 Cu2 N4 88.8(6) 2 2 ?
O6 Cu2 O6 180.0 . 2 ?
O6 Cu2 O8 89.2(5) . 1_455 ?
O6 Cu2 O8 90.8(5) . 2_655 ?
O6 Cu2 O8 89.2(5) 2 2_655 ?
O6 Cu2 O8 90.8(5) 2 1_455 ?
O8 Cu2 O8 180.0(4) 2_655 1_455 ?
N4 N3 C7 104.9(15) . . ?
N3 N4 Cu2 119.6(12) . . ?
N5 N4 Cu2 129.7(10) . . ?
N5 N4 N3 110.0(14) . . ?
N4 N5 Cu1 129.0(10) . . ?
N4 N5 N6 110.8(12) . . ?
N6 N5 Cu1 120.1(12) . . ?
N5 N6 C7 104.4(15) . . ?
Cu2 O8 Cu1 110.5(6) 1_655 . ?

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
C1 C2A C3A C4 0.1(3) . . . . ?
C1 C2A N1A O2A -0.1(8) . . . . ?
C1 C2A N1A O3A 180.0(5) . . . . ?
C1 C6A N2A O4A 0.3(11) . . . . ?
C1 C6A N2A O5A -179.5(6) . . . . ?
C1 C2B C3B C4 0.0(3) . . . . ?
C1 C2B N1B O2B 0.0(7) . . . . ?
C1 C2B N1B O3B 179.8(4) . . . . ?
C1 C6B N2B O4B 0.1(8) . . . . ?
C1 C6B N2B O5B 180.0(5) . . . . ?
C4 C7 N3 N4 -173.0(15) . . . . ?
C4 C7 N6 N5 171.4(15) . . . . ?
C4 C5A C6A C1 -0.1(10) . . . . ?
C4 C5A C6A N2A 179.9(6) . . . . ?
C4 C5B C6B C1 -0.1(9) . . . . ?
C4 C5B C6B N2B -179.9(5) . . . . ?
C7 C4 C3A C2A 171.5(14) . . . . ?
C7 C4 C5A C6A -171.4(15) . . . . ?
C7 C4 C3B C2B 173.4(14) . . . . ?
C7 C4 C5B C6B -173.9(13) . . . . ?
C7 N3 N4 Cu2 175.3(10) . . . . ?
C7 N3 N4 N5 3.9(19) . . . . ?
C2A C1 C6A C5A 0.0(7) . . . . ?
C2A C1 C6A N2A -180.0(5) . . . . ?
C3A C4 C7 N3 -157.2(14) . . . . ?
C3A C4 C7 N6 34(2) . . . . ?
C3A C4 C5A C6A 0.2(10) . . . . ?
C3A C2A N1A O2A 179.9(5) . . . . ?
C3A C2A N1A O3A 0.0(8) . . . . ?
C5A C4 C7 N3 14(2) . . . . ?
C5A C4 C7 N6 -154.1(13) . . . . ?
C5A C4 C3A C2A -0.2(7) . . . . ?
C5A C6A N2A O4A -179.6(7) . . . . ?
C5A C6A N2A O5A 0.5(10) . . . . ?
C6A C1 C2A C3A 0.0(3) . . . . ?
C6A C1 C2A N1A 179.9(4) . . . . ?
N1A C2A C3A C4 -179.8(4) . . . . ?
C2B C1 C6B C5B 0.2(7) . . . . ?
C2B C1 C6B N2B 180.0(3) . . . . ?
C3B C4 C7 N3 150.6(14) . . . . ?
C3B C4 C7 N6 -18(2) . . . . ?
C3B C4 C5B C6B 0.0(8) . . . . ?
C3B C2B N1B O2B 179.9(5) . . . . ?
C3B C2B N1B O3B -0.4(6) . . . . ?
C5B C4 C7 N3 -36(2) . . . . ?
C5B C4 C7 N6 155.5(13) . . . . ?
C5B C4 C3B C2B 0.1(6) . . . . ?
C5B C6B N2B O4B 179.9(6) . . . . ?
C5B C6B N2B O5B -0.2(9) . . . . ?
C6B C1 C2B C3B -0.1(3) . . . . ?
C6B C1 C2B N1B 179.8(4) . . . . ?
N1B C2B C3B C4 -179.9(4) . . . . ?
Cu1 N5 N6 C7 -175.1(10) . . . . ?
Cu2 N4 N5 Cu1 2(2) . . . . ?
Cu2 N4 N5 N6 -173.5(11) . . . . ?
N3 C7 N6 N5 1.3(19) . . . . ?
N3 N4 N5 Cu1 172.5(11) . . . . ?
N3 N4 N5 N6 -3.3(19) . . . . ?
N4 N5 N6 C7 1.2(18) . . . . ?
N6 C7 N3 N4 -3.2(19) . . . . ?
O1 C1 C2A C3A 156.6(12) . . . . ?
O1 C1 C2A N1A -23.5(12) . . . . ?
O1 C1 C6A C5A -159.2(12) . . . . ?
O1 C1 C6A N2A 20.8(14) . . . . ?
O1 C1 C2B C3B 163.1(10) . . . . ?
O1 C1 C2B N1B -17.0(11) . . . . ?
O1 C1 C6B C5B -158.4(13) . . . . ?
O1 C1 C6B N2B 21.4(14) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 -3 2 8.209

_platon_squeeze_details          
;
TITL 20161020_8_0m_a.res in P-1
CELL    7.8300    8.0700   12.2700     92.90    108.43     90.00
SPGR P-1
# Solvent Accessible Volume =        50
# Electrons Found in S.A.V. =        23
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.251 0.445 0.000 !       8.47 eA-3
Q102 0.784 0.367 0.181 !       4.04 eA-3
Q103 0.885 0.377 0.166 !       3.60 eA-3
Q104 0.019 0.975 0.378 !       3.37 eA-3
Q105 0.787 0.741 0.266 !       3.10 eA-3
Q106 0.807 0.530 0.425 !       2.64 eA-3
Q107 0.073 0.831 0.344 !       2.49 eA-3
Q108 0.846 1.002 0.372 !       2.45 eA-3
Q109 0.244 0.181 0.235 !       2.39 eA-3
Q110 0.967 0.752 0.251 !       2.38 eA-3
Q111 0.265 0.819 0.387 !       2.34 eA-3
Q112 0.542 0.696 0.387 !       2.26 eA-3
Q113 0.428 0.699 0.218 !       2.15 eA-3
Q114 0.666 0.161 0.467 !       2.00 eA-3
Q115 0.489 0.181 0.240 !       1.97 eA-3
Q116 0.784 0.841 0.339 !       1.88 eA-3
Q117 0.178 0.601 0.345 !       1.83 eA-3
Q118 0.102 0.558 0.422 !       1.79 eA-3
Q119 0.473 0.742 0.322 !       1.78 eA-3
C120 0.290 0.404 0.091 !       1.71 eA-3
Q121 0.284 0.693 0.215 !       1.63 eA-3
Q122 0.662 0.772 0.407 !       1.61 eA-3
Q123 0.244 0.497 0.114 !       1.53 eA-3
Q124 0.373 0.757 0.320 !       1.51 eA-3
Q125 0.285 0.157 0.485 !       1.51 eA-3
Q126 0.377 0.650 0.408 !       1.42 eA-3
Q127 0.881 0.133 0.003 !       1.35 eA-3
Q128 0.403 0.469 0.109 !       1.34 eA-3
Q129 0.647 0.605 0.342 !       1.33 eA-3
Q130 0.584 0.847 0.360 !       1.25 eA-3
Q131 0.580 0.280 0.487 !       1.19 eA-3
Q132 0.776 0.122 0.115 !       1.18 eA-3
Q133 0.824 0.879 0.217 !       1.14 eA-3
Q134 0.505 0.746 0.094 !       1.13 eA-3
Q135 0.401 0.204 0.268 !       1.11 eA-3
Q136 0.638 0.130 0.025 !       1.09 eA-3
Q137 0.397 0.382 0.204 !       1.06 eA-3
Q138 0.836 0.934 0.143 !       1.06 eA-3
Q139 0.862 0.432 0.357 !       1.03 eA-3
Q140 0.124 0.183 0.469 !       1.03 eA-3
Q141 0.898 0.755 0.323 !       1.02 eA-3
Q142 0.437 0.802 0.023 !       1.00 eA-3
Q143 0.802 0.157 0.474 !       1.00 eA-3
Q144 0.397 0.094 0.289 !       1.00 eA-3
Q145 0.748 0.187 0.227 !       0.96 eA-3
Q146 0.058 0.187 0.335 !       0.95 eA-3
Q147 0.431 0.242 0.418 !       0.95 eA-3
Q148 0.581 0.651 0.022 !       0.95 eA-3
Q149 0.314 0.963 0.010 !       0.94 eA-3
Q150 0.245 0.474 0.400 !       0.93 eA-3
Q151 0.102 0.601 0.250 !       0.92 eA-3
Q152 0.590 0.586 0.238 !       0.92 eA-3
Q153 0.645 0.188 0.250 !       0.91 eA-3
Q154 0.650 0.088 0.304 !       0.91 eA-3
Q155 0.230 0.194 0.122 !       0.91 eA-3
Q156 0.031 0.124 0.165 !       0.91 eA-3
Q157 0.502 0.622 0.144 !       0.89 eA-3
Q158 0.318 0.542 0.402 !       0.88 eA-3
Q159 0.309 0.584 0.139 !       0.88 eA-3
Q160 0.346 0.152 0.105 !       0.88 eA-3
Q161 0.697 0.308-0.010 !       0.86 eA-3
Q162 1.011 0.905 0.194 !       0.85 eA-3
Q163 0.665 0.601 0.070 !       0.85 eA-3
Q164 0.312 0.491 0.504 !       0.85 eA-3
Q165 0.248 0.808 0.031 !       0.84 eA-3
Q166 0.515 0.065 0.231 !       0.84 eA-3
Q167 0.573 0.436 0.259 !       0.83 eA-3
Q168 0.027 0.190 0.097 !       0.83 eA-3
Q169 0.182 0.226 0.308 !       0.82 eA-3
Q170 0.815 0.232 0.036 !       0.82 eA-3
Q171 0.046 0.665 0.395 !       0.82 eA-3
Q172 0.921 0.690 0.014 !       0.81 eA-3
Q173 0.599 0.147 0.086 !       0.80 eA-3
Q174 0.867 0.511 0.250 !       0.79 eA-3
Q175 0.909 0.884 0.094 !       0.79 eA-3
Q176 0.906 0.084 0.368 !       0.78 eA-3
Q177 0.321 0.367 0.204 !       0.78 eA-3
Q178 0.721 0.439 0.296 !       0.77 eA-3
Q179 0.279 0.936 0.455 !       0.76 eA-3
Q180 0.065 0.758 0.098 !       0.76 eA-3
Q181 0.135 0.437 0.105 !       0.76 eA-3
Q182 0.857 0.685 0.209 !       0.76 eA-3
Q183 0.914 0.410 0.014 !       0.75 eA-3
Q184 0.101 0.753 0.198 !       0.74 eA-3
Q185 0.966 0.184 0.234 !       0.73 eA-3
Q186 0.496 0.968 0.381 !       0.73 eA-3
Q187 0.782 0.181 0.323 !       0.73 eA-3
Q188 0.066 0.859 0.155 !       0.73 eA-3
Q189 1.007 0.625 0.481 !       0.73 eA-3
Q190 0.690 0.658 0.183 !       0.72 eA-3
Q191 0.788 0.404 0.487 !       0.72 eA-3
Q192 0.949 0.310 0.360 !       0.72 eA-3
Q193 0.284 0.812 0.159 !       0.72 eA-3
Q194 0.779 0.817 0.412 !       0.71 eA-3
Q195 0.816 0.314-0.004 !       0.71 eA-3
Q196 0.417 0.899 0.190 !       0.71 eA-3
Q197 0.668 0.314 0.107 !       0.70 eA-3
Q198 0.489 0.246 0.329 !       0.70 eA-3
Q199 0.097 0.405 0.362 !       0.70 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.254 0.478 1.001 24 11 ' '
2 0.746 0.522 0.998 25 11 ' '

_platon_squeeze_void_probe_radius 1.20

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1539479'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 Co N12 O16'
_chemical_formula_sum            'C14 H18 Co N12 O16'
_chemical_formula_weight         669.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

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

_cell_length_a                   6.688(3)
_cell_length_b                   7.946(3)
_cell_length_c                   12.609(5)
_cell_angle_alpha                75.352(8)
_cell_angle_beta                 78.014(12)
_cell_angle_gamma                67.635(12)
_cell_volume                     594.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4876
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.754
_cell_measurement_theta_min      2.560
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             321
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3793
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.032
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         1.682
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1749
_reflns_number_total             2077
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+16.3831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2648
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), N1(H1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7273(15) 0.4104(12) 0.6740(7) 0.0182(19) Uani 1 1 d . . . . .
C2 C 0.7462(15) 0.4621(13) 0.5555(7) 0.0192(19) Uani 1 1 d . . . . .
C3 C 0.8432(16) 0.3275(13) 0.4886(7) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.893861 0.202684 0.521557 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8641(15) 0.3770(12) 0.3764(7) 0.0176(19) Uani 1 1 d . . . . .
C5 C 0.7875(16) 0.5631(13) 0.3151(8) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.6860(16) 0.6947(13) 0.3888(8) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.6653(16) 0.6459(13) 0.5020(7) 0.020(2) Uani 1 1 d . . . . .
H7 H 0.595573 0.737968 0.543869 0.024 Uiso 1 1 calc R . . . .
Co1 Co 0.500000 0.500000 1.000000 0.0154(5) Uani 1 2 d S T P . .
N1 N 0.8065(14) 0.2380(12) 0.7324(6) 0.0276(19) Uani 1 1 d . . . . .
H1 H 0.879999 0.140969 0.704227 0.033 Uiso 1 1 calc R . . . .
N2 N 0.7548(15) 0.2387(12) 0.8405(6) 0.031(2) Uani 1 1 d . . . . .
N3 N 0.6454(14) 0.4087(11) 0.8472(6) 0.0259(19) Uani 1 1 d . . . . .
N4 N 0.6247(14) 0.5196(11) 0.7467(6) 0.0262(19) Uani 1 1 d . . . . .
N5 N 0.9642(14) 0.2256(11) 0.3166(6) 0.0266(19) Uani 1 1 d . . . . .
N6 N 0.5844(14) 0.8864(11) 0.3411(7) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.9331(14) 0.0774(10) 0.3628(6) 0.040(2) Uani 1 1 d . . . . .
O2 O 1.0720(14) 0.2443(11) 0.2257(6) 0.045(2) Uani 1 1 d . . . . .
O3 O 0.7956(13) 0.6059(9) 0.2129(5) 0.0302(17) Uani 1 1 d . . . . .
O4 O 0.6676(16) 0.9542(11) 0.2528(6) 0.048(2) Uani 1 1 d . . . . .
O5 O 0.4145(14) 0.9813(11) 0.3921(8) 0.051(2) Uani 1 1 d . . . . .
O7 O 0.5147(12) 0.7637(10) 0.9326(6) 0.0345(18) Uani 1 1 d . . . . .
H7A H 0.504998 0.822124 0.984692 0.052 Uiso 1 1 d GR . . . .
H7B H 0.400711 0.834162 0.898743 0.052 Uiso 1 1 d GR . . . .
O8 O 0.7943(13) 0.4168(11) 1.0546(7) 0.0390(19) Uani 1 1 d . . . . .
H8A H 0.803769 0.494229 1.093916 0.058 Uiso 1 1 d GR . . . .
H8B H 0.901230 0.422868 0.998150 0.058 Uiso 1 1 d GR . . . .


_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 1.438(12) . ?
C1 N1 1.341(12) . ?
C1 N4 1.324(12) . ?
C2 C3 1.406(12) . ?
C2 C7 1.390(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.362(12) . ?
C4 C5 1.434(12) . ?
C4 N5 1.449(11) . ?
C5 C6 1.452(13) . ?
C5 O3 1.242(11) . ?
C6 C7 1.373(13) . ?
C6 N6 1.436(12) . ?
C7 H7 0.9300 . ?
Co1 N3 2.139(8) 2_667 ?
Co1 N3 2.139(8) . ?
Co1 O7 2.084(7) 2_667 ?
Co1 O7 2.084(7) . ?
Co1 O8 2.032(8) . ?
Co1 O8 2.032(8) 2_667 ?
N1 H1 0.8600 . ?
N1 N2 1.335(11) . ?
N2 N3 1.284(12) . ?
N3 N4 1.348(11) . ?
N5 O1 1.248(11) . ?
N5 O2 1.228(11) . ?
N6 O4 1.227(11) . ?
N6 O5 1.250(12) . ?
O7 H7A 0.8744 . ?
O7 H7B 0.8756 . ?
O8 H8A 0.9079 . ?
O8 H8B 0.9045 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 125.9(8) . . ?
N4 C1 C2 127.6(8) . . ?
N4 C1 N1 106.5(8) . . ?
C3 C2 C1 121.1(8) . . ?
C7 C2 C1 121.8(8) . . ?
C7 C2 C3 117.0(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(9) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 125.3(8) . . ?
C3 C4 N5 115.8(8) . . ?
C5 C4 N5 118.8(8) . . ?
C4 C5 C6 110.9(8) . . ?
O3 C5 C4 124.8(8) . . ?
O3 C5 C6 124.2(8) . . ?
C7 C6 C5 124.1(9) . . ?
C7 C6 N6 117.5(9) . . ?
N6 C6 C5 118.2(8) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.6(9) . . ?
C6 C7 H7 119.2 . . ?
N3 Co1 N3 180.0 2_667 . ?
O7 Co1 N3 88.5(3) 2_667 . ?
O7 Co1 N3 91.5(3) . . ?
O7 Co1 N3 88.5(3) . 2_667 ?
O7 Co1 N3 91.5(3) 2_667 2_667 ?
O7 Co1 O7 180.0 . 2_667 ?
O8 Co1 N3 87.7(3) 2_667 . ?
O8 Co1 N3 92.3(3) 2_667 2_667 ?
O8 Co1 N3 87.7(3) . 2_667 ?
O8 Co1 N3 92.3(3) . . ?
O8 Co1 O7 90.8(3) 2_667 2_667 ?
O8 Co1 O7 90.8(3) . . ?
O8 Co1 O7 89.2(3) 2_667 . ?
O8 Co1 O7 89.2(3) . 2_667 ?
O8 Co1 O8 180.0 . 2_667 ?
C1 N1 H1 124.9 . . ?
N2 N1 C1 110.3(8) . . ?
N2 N1 H1 124.9 . . ?
N3 N2 N1 105.2(8) . . ?
N2 N3 Co1 123.6(6) . . ?
N2 N3 N4 111.8(8) . . ?
N4 N3 Co1 124.5(6) . . ?
C1 N4 N3 106.2(8) . . ?
O1 N5 C4 116.1(8) . . ?
O2 N5 C4 121.3(8) . . ?
O2 N5 O1 122.6(8) . . ?
O4 N6 C6 119.6(9) . . ?
O4 N6 O5 121.6(9) . . ?
O5 N6 C6 118.8(9) . . ?
Co1 O7 H7A 110.8 . . ?
Co1 O7 H7B 111.0 . . ?
H7A O7 H7B 103.2 . . ?
Co1 O8 H8A 113.6 . . ?
Co1 O8 H8B 111.7 . . ?
H8A O8 H8B 100.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.86 1.98 2.843(11) 176.1 2_756 yes
O7 H7A N2 0.87 2.57 3.049(11) 115.1 2_667 yes
O7 H7B O4 0.88 2.20 2.904(11) 137.1 2_676 yes
O8 H8A O2 0.91 2.60 2.866(11) 97.4 1_556 yes
O8 H8B O8 0.90 2.68 3.389(17) 135.7 2_767 yes

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
C1 C2 C3 C4 -178.9(9) . . . . ?
C1 C2 C7 C6 179.2(9) . . . . ?
C1 N1 N2 N3 0.2(12) . . . . ?
C2 C1 N1 N2 -178.3(9) . . . . ?
C2 C1 N4 N3 178.1(9) . . . . ?
C2 C3 C4 C5 -2.0(16) . . . . ?
C2 C3 C4 N5 -179.3(9) . . . . ?
C3 C2 C7 C6 -2.3(14) . . . . ?
C3 C4 C5 C6 0.9(14) . . . . ?
C3 C4 C5 O3 -175.5(10) . . . . ?
C3 C4 N5 O1 31.1(13) . . . . ?
C3 C4 N5 O2 -149.3(10) . . . . ?
C4 C5 C6 C7 -0.5(14) . . . . ?
C4 C5 C6 N6 -175.0(8) . . . . ?
C5 C4 N5 O1 -146.4(9) . . . . ?
C5 C4 N5 O2 33.2(14) . . . . ?
C5 C6 C7 C2 1.3(15) . . . . ?
C5 C6 N6 O4 -37.3(14) . . . . ?
C5 C6 N6 O5 144.1(10) . . . . ?
C7 C2 C3 C4 2.6(14) . . . . ?
C7 C6 N6 O4 147.8(10) . . . . ?
C7 C6 N6 O5 -30.8(14) . . . . ?
Co1 N3 N4 C1 -176.6(6) . . . . ?
N1 C1 C2 C3 3.9(15) . . . . ?
N1 C1 C2 C7 -177.7(9) . . . . ?
N1 C1 N4 N3 0.0(11) . . . . ?
N1 N2 N3 Co1 176.6(6) . . . . ?
N1 N2 N3 N4 -0.3(12) . . . . ?
N2 N3 N4 C1 0.2(11) . . . . ?
N4 C1 C2 C3 -173.9(9) . . . . ?
N4 C1 C2 C7 4.6(15) . . . . ?
N4 C1 N1 N2 -0.1(11) . . . . ?
N5 C4 C5 C6 178.1(8) . . . . ?
N5 C4 C5 O3 1.8(15) . . . . ?
N6 C6 C7 C2 175.8(9) . . . . ?
O3 C5 C6 C7 175.8(10) . . . . ?
O3 C5 C6 N6 1.3(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version = 150616)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 29 20 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1539483'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H8 Ag8 N24 O21'
_chemical_formula_sum            'C28 H8 Ag8 N24 O21'
_chemical_formula_weight         1879.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'

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

_cell_length_a                   7.8452(3)
_cell_length_b                   11.966(5)
_cell_length_c                   12.7005(4)
_cell_angle_alpha                107.692(1)
_cell_angle_beta                 91.398(1)
_cell_angle_gamma                101.232(1)
_cell_volume                     1109.66(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3592
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.566
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.5662
_exptl_absorpt_correction_T_min  0.5076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7301
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.210
_diffrn_reflns_theta_max         25.210
_diffrn_reflns_theta_min         1.690
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3527
_reflns_number_total             3979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.136
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.8811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O11(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C10(H10), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 1.0434(15) 0.9854(12) -0.0413(10) 0.087(4) Uani 0.5 1 d . . P . .
Ag1 Ag 0.40707(5) 0.85055(4) 0.26633(3) 0.03071(12) Uani 1 1 d . . . . .
Ag2 Ag -0.02214(5) 1.02635(4) 0.65071(3) 0.02946(11) Uani 1 1 d . . . . .
Ag3 Ag 0.31959(5) 0.84242(4) 0.76217(3) 0.03249(12) Uani 1 1 d . . . . .
Ag4 Ag 0.75316(5) 0.94299(4) -0.14777(3) 0.04244(13) Uani 1 1 d . . . . .
C1 C 0.5959(6) 0.5739(4) 0.4111(4) 0.0265(10) Uani 1 1 d . . . . .
C2 C 0.7389(6) 0.5998(4) 0.4846(4) 0.0286(11) Uani 1 1 d . . . . .
H2 H 0.813821 0.546925 0.476016 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7708(6) 0.7061(4) 0.5720(4) 0.0246(10) Uani 1 1 d . . . . .
C4 C 0.6605(6) 0.7926(4) 0.5886(3) 0.0200(9) Uani 1 1 d . . . . .
C5 C 0.5136(6) 0.7573(4) 0.5069(3) 0.0195(9) Uani 1 1 d . . . . .
C6 C 0.4825(6) 0.6524(4) 0.4210(4) 0.0246(10) Uani 1 1 d . . . . .
H6 H 0.386576 0.633288 0.369468 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3897(5) 0.8366(4) 0.5165(3) 0.0185(9) Uani 1 1 d . . . . .
C8 C 0.3258(5) 0.8080(4) 0.0088(3) 0.0181(9) Uani 1 1 d . . . . .
C9 C 0.1462(6) 0.7405(4) 0.0017(3) 0.0212(9) Uani 1 1 d . . . . .
C10 C 0.0907(6) 0.6408(4) -0.0891(4) 0.0277(10) Uani 1 1 d . . . . .
H10 H 0.161347 0.622252 -0.146979 0.033 Uiso 1 1 calc R . . . .
C11 C -0.0732(7) 0.5674(4) -0.0938(4) 0.0299(11) Uani 1 1 d . . . . .
C12 C -0.1780(6) 0.5922(5) -0.0093(4) 0.0322(11) Uani 1 1 d . . . . .
H12 H -0.285070 0.540865 -0.012800 0.039 Uiso 1 1 calc R . . . .
C13 C -0.1249(6) 0.6929(5) 0.0807(4) 0.0272(10) Uani 1 1 d . . . . .
C14 C 0.0383(6) 0.7760(4) 0.0920(4) 0.0228(10) Uani 1 1 d . . . . .
N1 N 0.5551(6) 0.4596(4) 0.3236(4) 0.0351(10) Uani 1 1 d . . . . .
N2 N 0.9205(5) 0.7269(4) 0.6495(4) 0.0379(11) Uani 1 1 d . . . . .
N3 N 0.3038(5) 0.8779(4) 0.6044(3) 0.0229(8) Uani 1 1 d . . . . .
N4 N 0.1908(5) 0.9350(4) 0.5721(3) 0.0239(8) Uani 1 1 d . . . . .
N5 N 0.2098(5) 0.9296(4) 0.4689(3) 0.0256(9) Uani 1 1 d . . . . .
N6 N 0.3349(5) 0.8682(4) 0.4311(3) 0.0228(8) Uani 1 1 d . . . . .
N7 N -0.2436(6) 0.7089(5) 0.1677(4) 0.0444(12) Uani 1 1 d . . . . .
N8 N -0.1250(7) 0.4574(4) -0.1869(4) 0.0433(12) Uani 1 1 d . . . . .
N9 N 0.4017(5) 0.8308(3) -0.0774(3) 0.0227(8) Uani 1 1 d . . . . .
N10 N 0.5696(5) 0.8830(4) -0.0397(3) 0.0248(9) Uani 1 1 d . . . . .
N11 N 0.5952(5) 0.8929(4) 0.0646(3) 0.0271(9) Uani 1 1 d . . . . .
N12 N 0.4431(5) 0.8472(4) 0.0974(3) 0.0238(8) Uani 1 1 d . . . . .
O1 O 0.4191(6) 0.4317(4) 0.2639(4) 0.0563(12) Uani 1 1 d . . . . .
O2 O 0.6589(6) 0.3932(4) 0.3149(4) 0.0657(13) Uani 1 1 d . . . . .
O3 O 1.0145(7) 0.6547(5) 0.6300(5) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.9573(5) 0.8178(4) 0.7305(3) 0.0448(10) Uani 1 1 d . . . . .
O5 O 0.6846(4) 0.8924(3) 0.6639(3) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.0920(4) 0.8731(3) 0.1710(3) 0.0335(8) Uani 1 1 d . . . . .
O7 O -0.2246(6) 0.8028(5) 0.2418(4) 0.0729(16) Uani 1 1 d . . . . .
O8 O -0.3656(7) 0.6302(6) 0.1625(5) 0.110(3) Uani 1 1 d . . . . .
O9 O -0.2593(6) 0.3877(4) -0.1811(4) 0.0549(12) Uani 1 1 d . . . . .
O10 O -0.0370(7) 0.4373(5) -0.2633(4) 0.0782(17) 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
O11 O11 1.26(2) 2_775 ?
O11 Ag4 2.501(11) . ?
Ag1 N6 2.140(4) . ?
Ag1 N12 2.160(3) . ?
Ag2 N4 2.261(4) . ?
Ag2 N5 2.330(3) 2_576 ?
Ag2 O5 2.576(3) 1_455 ?
Ag2 O6 2.353(3) 2_576 ?
Ag2 O7 2.535(5) 2_576 ?
Ag3 N3 2.176(3) . ?
Ag3 N9 2.174(3) 1_556 ?
Ag4 N10 2.183(3) . ?
Ag4 O5 2.303(3) 1_554 ?
Ag4 O6 2.403(3) 2_675 ?
C1 C2 1.365(7) . ?
C1 C6 1.396(7) . ?
C1 N1 1.448(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(7) . ?
C3 C4 1.445(6) . ?
C3 N2 1.446(6) . ?
C4 C5 1.438(6) . ?
C4 O5 1.260(6) . ?
C5 C6 1.365(6) . ?
C5 C7 1.468(6) . ?
C6 H6 0.9300 . ?
C7 N3 1.332(5) . ?
C7 N6 1.340(5) . ?
C8 C9 1.467(6) . ?
C8 N9 1.334(5) . ?
C8 N12 1.339(5) . ?
C9 C10 1.371(6) . ?
C9 C14 1.449(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(7) . ?
C11 C12 1.364(7) . ?
C11 N8 1.455(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(7) . ?
C13 C14 1.434(6) . ?
C13 N7 1.454(6) . ?
C14 O6 1.271(6) . ?
N1 O1 1.222(6) . ?
N1 O2 1.229(6) . ?
N2 O3 1.216(6) . ?
N2 O4 1.228(6) . ?
N3 N4 1.345(5) . ?
N4 N5 1.306(5) . ?
N5 N6 1.351(5) . ?
N7 O7 1.206(7) . ?
N7 O8 1.190(6) . ?
N8 O9 1.229(6) . ?
N8 O10 1.197(7) . ?
N9 N10 1.350(5) . ?
N10 N11 1.300(5) . ?
N11 N12 1.344(5) . ?

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
O11 O11 Ag4 83.0(10) 2_775 . ?
N6 Ag1 N12 170.15(14) . . ?
N4 Ag2 N5 116.15(12) . 2_576 ?
N4 Ag2 O5 117.83(13) . 1_455 ?
N4 Ag2 O6 138.54(13) . 2_576 ?
N4 Ag2 O7 85.53(15) . 2_576 ?
N5 Ag2 O5 78.30(12) 2_576 1_455 ?
N5 Ag2 O6 104.20(13) 2_576 2_576 ?
N5 Ag2 O7 116.25(17) 2_576 2_576 ?
O6 Ag2 O5 78.09(11) 2_576 1_455 ?
O6 Ag2 O7 67.72(12) 2_576 2_576 ?
O7 Ag2 O5 145.04(12) 2_576 1_455 ?
N9 Ag3 N3 165.81(14) 1_556 . ?
N10 Ag4 O11 103.5(3) . . ?
N10 Ag4 O5 121.87(13) . 1_554 ?
N10 Ag4 O6 139.35(14) . 2_675 ?
O5 Ag4 O11 129.6(3) 1_554 . ?
O5 Ag4 O6 82.68(11) 1_554 2_675 ?
O6 Ag4 O11 75.5(3) 2_675 . ?
C2 C1 C6 121.7(4) . . ?
C2 C1 N1 119.5(4) . . ?
C6 C1 N1 118.7(4) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 N2 116.7(4) . . ?
C4 C3 N2 120.3(4) . . ?
C5 C4 C3 113.8(4) . . ?
O5 C4 C3 126.3(4) . . ?
O5 C4 C5 119.8(4) . . ?
C4 C5 C7 118.9(4) . . ?
C6 C5 C4 123.0(4) . . ?
C6 C5 C7 118.1(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
N3 C7 C5 126.6(4) . . ?
N3 C7 N6 110.2(4) . . ?
N6 C7 C5 122.9(4) . . ?
N9 C8 C9 123.9(4) . . ?
N9 C8 N12 109.2(4) . . ?
N12 C8 C9 126.7(4) . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C14 122.5(4) . . ?
C14 C9 C8 119.9(4) . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 N8 118.6(5) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 N8 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 123.3(4) . . ?
C12 C13 N7 115.3(4) . . ?
C14 C13 N7 121.4(4) . . ?
C13 C14 C9 113.8(4) . . ?
O6 C14 C9 119.9(4) . . ?
O6 C14 C13 126.3(4) . . ?
O1 N1 C1 119.6(4) . . ?
O1 N1 O2 122.9(5) . . ?
O2 N1 C1 117.6(5) . . ?
O3 N2 C3 118.4(5) . . ?
O3 N2 O4 120.3(5) . . ?
O4 N2 C3 121.2(4) . . ?
C7 N3 Ag3 127.1(3) . . ?
C7 N3 N4 106.2(3) . . ?
N4 N3 Ag3 126.4(3) . . ?
N3 N4 Ag2 135.4(3) . . ?
N5 N4 Ag2 115.7(3) . . ?
N5 N4 N3 108.9(3) . . ?
N4 N5 Ag2 127.3(3) . 2_576 ?
N4 N5 N6 109.4(3) . . ?
N6 N5 Ag2 121.8(3) . 2_576 ?
C7 N6 Ag1 135.7(3) . . ?
C7 N6 N5 105.3(3) . . ?
N5 N6 Ag1 118.9(2) . . ?
O7 N7 C13 120.8(5) . . ?
O8 N7 C13 119.3(5) . . ?
O8 N7 O7 119.8(5) . . ?
O9 N8 C11 116.7(5) . . ?
O10 N8 C11 120.2(5) . . ?
O10 N8 O9 123.1(5) . . ?
C8 N9 Ag3 137.3(3) . 1_554 ?
C8 N9 N10 105.6(3) . . ?
N10 N9 Ag3 115.4(3) . 1_554 ?
N9 N10 Ag4 120.8(3) . . ?
N11 N10 Ag4 129.0(3) . . ?
N11 N10 N9 110.2(3) . . ?
N10 N11 N12 107.9(3) . . ?
C8 N12 Ag1 129.3(3) . . ?
C8 N12 N11 107.1(3) . . ?
N11 N12 Ag1 123.6(3) . . ?
Ag4 O5 Ag2 89.03(10) 1_556 1_655 ?
C4 O5 Ag2 110.5(3) . 1_655 ?
C4 O5 Ag4 130.8(3) . 1_556 ?
Ag2 O6 Ag4 92.16(12) 2_576 2_675 ?
C14 O6 Ag2 139.9(3) . 2_576 ?
C14 O6 Ag4 124.4(3) . 2_675 ?
N7 O7 Ag2 138.4(4) . 2_576 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6 O9 0.93 2.49 3.332(6) 150.6 2_565 yes
C10 H10 O2 0.93 2.57 3.482(7) 168.7 2_665 yes

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
Ag2 N4 N5 Ag2 -11.2(5) . . . 2_576 ?
Ag2 N4 N5 N6 -177.1(3) . . . . ?
Ag2 N5 N6 Ag1 16.1(5) 2_576 . . . ?
Ag2 N5 N6 C7 -166.7(3) 2_576 . . . ?
Ag3 N3 N4 Ag2 2.6(6) . . . . ?
Ag3 N3 N4 N5 -174.3(3) . . . . ?
Ag3 N9 N10 Ag4 -11.0(4) 1_554 . . . ?
Ag3 N9 N10 N11 166.9(3) 1_554 . . . ?
Ag4 N10 N11 N12 177.6(3) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C2 C3 N2 177.9(4) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
C2 C1 N1 O1 173.5(5) . . . . ?
C2 C1 N1 O2 -4.7(7) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 O5 -177.5(4) . . . . ?
C2 C3 N2 O3 4.3(7) . . . . ?
C2 C3 N2 O4 -178.9(5) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C5 C7 178.6(4) . . . . ?
C3 C4 O5 Ag2 60.1(5) . . . 1_655 ?
C3 C4 O5 Ag4 -47.3(6) . . . 1_556 ?
C4 C3 N2 O3 -176.8(5) . . . . ?
C4 C3 N2 O4 0.0(7) . . . . ?
C4 C5 C6 C1 0.7(7) . . . . ?
C4 C5 C7 N3 -55.0(6) . . . . ?
C4 C5 C7 N6 131.8(4) . . . . ?
C5 C4 O5 Ag2 -118.2(3) . . . 1_655 ?
C5 C4 O5 Ag4 134.4(3) . . . 1_556 ?
C5 C7 N3 Ag3 0.4(6) . . . . ?
C5 C7 N3 N4 -173.0(4) . . . . ?
C5 C7 N6 Ag1 -10.0(7) . . . . ?
C5 C7 N6 N5 173.5(4) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
C6 C1 N1 O1 -3.5(7) . . . . ?
C6 C1 N1 O2 178.4(5) . . . . ?
C6 C5 C7 N3 124.3(5) . . . . ?
C6 C5 C7 N6 -48.9(6) . . . . ?
C7 C5 C6 C1 -178.6(4) . . . . ?
C7 N3 N4 Ag2 176.0(3) . . . . ?
C7 N3 N4 N5 -0.8(5) . . . . ?
C8 C9 C10 C11 173.8(4) . . . . ?
C8 C9 C14 C13 -172.1(4) . . . . ?
C8 C9 C14 O6 8.1(7) . . . . ?
C8 N9 N10 Ag4 -178.6(3) . . . . ?
C8 N9 N10 N11 -0.7(5) . . . . ?
C9 C8 N9 Ag3 22.9(7) . . . 1_554 ?
C9 C8 N9 N10 -173.7(4) . . . . ?
C9 C8 N12 Ag1 -9.7(7) . . . . ?
C9 C8 N12 N11 173.5(4) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C9 C10 C11 N8 -175.7(4) . . . . ?
C9 C14 O6 Ag2 -168.1(3) . . . 2_576 ?
C9 C14 O6 Ag4 39.6(6) . . . 2_675 ?
C10 C9 C14 C13 4.2(6) . . . . ?
C10 C9 C14 O6 -175.7(4) . . . . ?
C10 C11 C12 C13 2.1(8) . . . . ?
C10 C11 N8 O9 170.8(5) . . . . ?
C10 C11 N8 O10 -7.8(8) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C11 C12 C13 N7 -178.1(5) . . . . ?
C12 C11 N8 O9 -4.1(7) . . . . ?
C12 C11 N8 O10 177.2(6) . . . . ?
C12 C13 C14 C9 -2.8(7) . . . . ?
C12 C13 C14 O6 177.0(5) . . . . ?
C12 C13 N7 O7 -168.1(6) . . . . ?
C12 C13 N7 O8 8.3(8) . . . . ?
C13 C14 O6 Ag2 12.0(8) . . . 2_576 ?
C13 C14 O6 Ag4 -140.2(4) . . . 2_675 ?
C13 N7 O7 Ag2 -30.7(10) . . . 2_576 ?
C14 C9 C10 C11 -2.5(7) . . . . ?
C14 C13 N7 O7 13.9(8) . . . . ?
C14 C13 N7 O8 -169.7(6) . . . . ?
N1 C1 C2 C3 -176.0(4) . . . . ?
N1 C1 C6 C5 176.1(4) . . . . ?
N2 C3 C4 C5 -178.0(4) . . . . ?
N2 C3 C4 O5 3.7(7) . . . . ?
N3 C7 N6 Ag1 175.8(3) . . . . ?
N3 C7 N6 N5 -0.7(5) . . . . ?
N3 N4 N5 Ag2 166.4(3) . . . 2_576 ?
N3 N4 N5 N6 0.4(5) . . . . ?
N4 N5 N6 Ag1 -177.0(3) . . . . ?
N4 N5 N6 C7 0.2(5) . . . . ?
N6 C7 N3 Ag3 174.3(3) . . . . ?
N6 C7 N3 N4 1.0(5) . . . . ?
N7 C13 C14 C9 175.0(4) . . . . ?
N7 C13 C14 O6 -5.1(8) . . . . ?
N8 C11 C12 C13 176.9(5) . . . . ?
N9 C8 C9 C10 41.2(6) . . . . ?
N9 C8 C9 C14 -142.4(4) . . . . ?
N9 C8 N12 Ag1 175.5(3) . . . . ?
N9 C8 N12 N11 -1.3(5) . . . . ?
N9 N10 N11 N12 -0.1(5) . . . . ?
N10 N11 N12 Ag1 -176.1(3) . . . . ?
N10 N11 N12 C8 0.9(5) . . . . ?
N12 C8 C9 C10 -132.9(5) . . . . ?
N12 C8 C9 C14 43.5(7) . . . . ?
N12 C8 N9 Ag3 -162.1(3) . . . 1_554 ?
N12 C8 N9 N10 1.2(5) . . . . ?
O5 C4 C5 C6 177.8(4) . . . . ?
O5 C4 C5 C7 -2.9(6) . . . . ?
O8 N7 O7 Ag2 152.9(6) . . . 2_576 ?

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1539481'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C28 H4 Ag8 N28 O28)'
_chemical_formula_sum            'C7 H Ag2 N7 O7'
_chemical_formula_weight         510.89
_chemical_absolute_configuration ukn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   6.6521(8)
_cell_length_b                   16.2005(16)
_cell_length_c                   11.0651(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1192.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.584
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    3.343
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.290
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1077
_reflns_number_total             1101
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.847
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1101
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1006P)²+24.9701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(2)
 0.5(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim N1 \\sim N2
\\sim N3 \\sim N4 \\sim N5 \\sim O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim
O6 \\sim O7: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O4(0.5) O5(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.250000 0.78086(9) 0.4636(2) 0.0275(5) Uani 1 2 d S T P . .
Ag2 Ag 0.500000 1.000000 0.5575(2) 0.0494(7) Uani 1 2 d S T P . .
C1 C 0.750000 0.4999(14) 0.444(3) 0.047(3) Uani 1 2 d S TU P . .
C2 C 0.750000 0.5323(17) 0.553(3) 0.046(3) Uani 1 2 d S TU P . .
H2 H 0.750000 0.497040 0.618844 0.055 Uiso 1 2 calc RS T P . .
C3 C 0.750000 0.6173(17) 0.573(3) 0.041(3) Uani 1 2 d S TU P . .
C4 C 0.750000 0.6708(14) 0.470(4) 0.041(3) Uani 1 2 d S TU P . .
C5 C 0.750000 0.6343(17) 0.360(3) 0.041(3) Uani 1 2 d S TU P A .
C6 C 0.750000 0.5490(18) 0.336(3) 0.046(3) Uani 1 2 d S TU P . .
C7 C 0.750000 0.7603(16) 0.479(3) 0.042(3) Uani 1 2 d S TU P . .
N1 N 0.750000 0.4127(15) 0.436(3) 0.049(3) Uani 1 2 d S TU P . .
N2 N 0.750000 0.6899(16) 0.260(3) 0.047(3) Uani 1 2 d S TU P . .
N3 N 0.750000 0.6460(14) 0.697(2) 0.043(3) Uani 1 2 d S TU P . .
N4 N 0.585(2) 0.8072(8) 0.4915(15) 0.038(3) Uani 1 1 d . U . . .
N5 N 0.651(2) 0.8857(8) 0.5044(15) 0.035(3) Uani 1 1 d . U . . .
O1 O 0.750000 0.3751(17) 0.338(3) 0.071(5) Uani 1 2 d S TU P . .
O2 O 0.750000 0.3738(15) 0.523(3) 0.061(4) Uani 1 2 d S TU P . .
O3 O 0.750000 0.5182(14) 0.229(2) 0.054(3) Uani 1 2 d S TU P . .
O4 O 0.864(6) 0.676(2) 0.178(3) 0.061(5) Uani 0.5 1 d . U . A -1
O5 O 0.628(6) 0.7414(18) 0.241(3) 0.054(5) Uani 0.5 1 d . U . A -1
O6 O 0.750000 0.5934(16) 0.783(3) 0.070(5) Uani 1 2 d S TU P . .
O7 O 0.750000 0.7149(13) 0.718(3) 0.060(5) Uani 1 2 d S TU 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
Ag1 N4 2.293(16) 4 ?
Ag1 N4 2.293(16) . ?
Ag1 O2 2.59(2) 2_665 ?
Ag2 Ag2 3.3261(4) 3_575 ?
Ag2 Ag2 3.3261(4) 3_475 ?
Ag2 N5 2.188(13) . ?
Ag2 N5 2.188(13) 2_675 ?
Ag2 O3 2.541(19) 5 ?
Ag2 O3 2.541(19) 6_665 ?
C1 C2 1.31(5) . ?
C1 C6 1.43(5) . ?
C1 N1 1.42(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.40(4) . ?
C3 C4 1.43(5) . ?
C3 N3 1.45(4) . ?
C4 C5 1.35(5) . ?
C4 C7 1.45(3) . ?
C5 C6 1.41(4) . ?
C5 N2 1.43(5) . ?
C6 O3 1.29(4) . ?
C7 N4 1.34(2) 4_655 ?
C7 N4 1.34(2) . ?
N1 O1 1.24(4) . ?
N1 O2 1.15(4) . ?
N2 O4 1.20(4) . ?
N2 O5 1.18(4) . ?
N3 O6 1.27(4) . ?
N3 O7 1.14(3) . ?
N4 N5 1.352(19) . ?
N5 N5 1.31(3) 4_655 ?

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
N4 Ag1 N4 153.4(7) 4 . ?
N4 Ag1 O2 98.4(4) 4 2_665 ?
N4 Ag1 O2 98.4(4) . 2_665 ?
Ag2 Ag2 Ag2 180.0 3_475 3_575 ?
N5 Ag2 Ag2 62.6(4) . 3_575 ?
N5 Ag2 Ag2 62.6(4) 2_675 3_475 ?
N5 Ag2 Ag2 117.4(4) . 3_475 ?
N5 Ag2 Ag2 117.4(4) 2_675 3_575 ?
N5 Ag2 N5 148.9(9) . 2_675 ?
N5 Ag2 O3 113.8(6) 2_675 5 ?
N5 Ag2 O3 89.9(6) . 5 ?
N5 Ag2 O3 89.9(6) 2_675 6_665 ?
N5 Ag2 O3 113.8(6) . 6_665 ?
O3 Ag2 Ag2 130.9(4) 6_665 3_575 ?
O3 Ag2 Ag2 49.1(4) 5 3_575 ?
O3 Ag2 Ag2 49.1(4) 6_665 3_475 ?
O3 Ag2 Ag2 130.9(4) 5 3_475 ?
O3 Ag2 O3 83.3(8) 5 6_665 ?
C2 C1 C6 123(2) . . ?
C2 C1 N1 117(3) . . ?
N1 C1 C6 120(3) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123(3) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C4 118(3) . . ?
C2 C3 N3 118(3) . . ?
C4 C3 N3 124(2) . . ?
C3 C4 C7 124(3) . . ?
C5 C4 C3 117(2) . . ?
C5 C4 C7 120(3) . . ?
C4 C5 C6 127(3) . . ?
C4 C5 N2 115(2) . . ?
C6 C5 N2 118(3) . . ?
C5 C6 C1 113(3) . . ?
O3 C6 C1 124(3) . . ?
O3 C6 C5 124(3) . . ?
N4 C7 C4 124.9(11) . . ?
N4 C7 C4 124.9(11) 4_655 . ?
N4 C7 N4 109(2) . 4_655 ?
O1 N1 C1 123(3) . . ?
O2 N1 C1 119(3) . . ?
O2 N1 O1 117(3) . . ?
O4 N2 C5 118(2) . . ?
O5 N2 C5 126(3) . . ?
O5 N2 O4 116(4) . . ?
O6 N3 C3 119(2) . . ?
O7 N3 C3 121(3) . . ?
O7 N3 O6 120(3) . . ?
C7 N4 Ag1 132.4(13) . . ?
C7 N4 N5 106.3(15) . . ?
N5 N4 Ag1 120.3(11) . . ?
N4 N5 Ag2 132.4(12) . . ?
N5 N5 Ag2 117.4(4) 4_655 . ?
N5 N5 N4 108.9(9) 4_655 . ?
N1 O2 Ag1 109(2) . 2_665 ?
Ag2 O3 Ag2 81.8(7) 5_544 7_564 ?
C6 O3 Ag2 137.2(6) . 5_544 ?
C6 O3 Ag2 137.2(6) . 7_564 ?

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
Ag1 N4 N5 Ag2 21(2) . . . . ?
Ag1 N4 N5 N5 -172.5(7) . . . 4_655 ?
C1 C2 C3 C4 0.000(16) . . . . ?
C1 C2 C3 N3 180.000(11) . . . . ?
C1 C6 O3 Ag2 -106(2) . . . 7_564 ?
C1 C6 O3 Ag2 106(2) . . . 5_544 ?
C1 N1 O2 Ag1 180.000(5) . . . 2_665 ?
C2 C1 C6 C5 0.000(12) . . . . ?
C2 C1 C6 O3 180.000(10) . . . . ?
C2 C1 N1 O1 180.000(9) . . . . ?
C2 C1 N1 O2 0.000(11) . . . . ?
C2 C3 C4 C5 0.000(16) . . . . ?
C2 C3 C4 C7 180.000(13) . . . . ?
C2 C3 N3 O6 0.000(15) . . . . ?
C2 C3 N3 O7 180.000(14) . . . . ?
C3 C4 C5 C6 0.000(15) . . . . ?
C3 C4 C5 N2 180.000(11) . . . . ?
C3 C4 C7 N4 -85(3) . . . . ?
C3 C4 C7 N4 85(3) . . . 4_655 ?
C4 C3 N3 O6 180.000(14) . . . . ?
C4 C3 N3 O7 0.000(16) . . . . ?
C4 C5 C6 C1 0.000(13) . . . . ?
C4 C5 C6 O3 180.000(11) . . . . ?
C4 C5 N2 O4 134(3) . . . . ?
C4 C5 N2 O5 -57(3) . . . . ?
C4 C7 N4 Ag1 -16(5) . . . . ?
C4 C7 N4 N5 176(3) . . . . ?
C5 C4 C7 N4 -95(3) . . . 4_655 ?
C5 C4 C7 N4 95(3) . . . . ?
C5 C6 O3 Ag2 74(2) . . . 7_564 ?
C5 C6 O3 Ag2 -74(2) . . . 5_544 ?
C6 C1 C2 C3 0.000(15) . . . . ?
C6 C1 N1 O1 0.000(11) . . . . ?
C6 C1 N1 O2 180.000(9) . . . . ?
C6 C5 N2 O4 -46(3) . . . . ?
C6 C5 N2 O5 123(3) . . . . ?
C7 C4 C5 C6 180.000(13) . . . . ?
C7 C4 C5 N2 0.000(15) . . . . ?
C7 N4 N5 Ag2 -169(2) . . . . ?
C7 N4 N5 N5 -3(2) . . . 4_655 ?
N1 C1 C2 C3 180.000(12) . . . . ?
N1 C1 C6 C5 180.000(10) . . . . ?
N1 C1 C6 O3 0.000(11) . . . . ?
N2 C5 C6 C1 180.000(10) . . . . ?
N2 C5 C6 O3 0.000(12) . . . . ?
N3 C3 C4 C5 180.000(12) . . . . ?
N3 C3 C4 C7 0.000(16) . . . . ?
N4 C7 N4 Ag1 172.4(9) 4_655 . . . ?
N4 C7 N4 N5 4(3) 4_655 . . . ?
O1 N1 O2 Ag1 0.000(7) . . . 2_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(2)
2 0.5(2)

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1539482'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;
_audit_creation_date             2017-10-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H52.2 Cu7 N48 O57.1'
_chemical_formula_sum            'C56 H52.2 Cu7 N48 O57.1'
_chemical_formula_weight         2755.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

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

_cell_length_a                   13.080(16)
_cell_length_b                   13.109(16)
_cell_length_c                   16.91(2)
_cell_angle_alpha                109.170(19)
_cell_angle_beta                 92.97(2)
_cell_angle_gamma                118.923(16)
_cell_volume                     2318(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    621
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.46
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1273
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1256
_diffrn_reflns_av_unetI/netI     0.2709
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13000
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.318
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3147
_reflns_number_total             8107
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     203
_refine_ls_R_factor_all          0.2352
_refine_ls_R_factor_gt           0.0740
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.3221
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N12-O12A = N12-O13A = N12-O12B = N12-O13B
 1.22 with sigma of 0.02
 N1-O1A = N1-O1B = N1-O2A = N1-O2B
 1.22 with sigma of 0.02
 O1A-O2A \\sim O1B-O2B \\sim O12A-O13A \\sim O12B-O13B
 with sigma of 0.01
 C11-O12A \\sim C11-O12B \\sim C11-O13A \\sim C11-O13B
 with sigma of 0.01
 C2-O2A \\sim C2-O1A \\sim C2-O1B \\sim C2-O2B
 with sigma of 0.01
3. Rigid bond restraints
 Cu3, N16, Cu4, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N2, O4, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, N1, O1A, O1B, O2A, O2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, N12, O12A, O12B, O13A, O13B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C2 \\sim N1 \\sim O1A \\sim O1B \\sim O2A \\sim O2B: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C11 \\sim N12 \\sim O12A \\sim O12B \\sim O13A \\sim O13B: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(N15) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(O1B)=Sof(O2B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=FVAR(1)
 Sof(O12B)=Sof(O13B)=1-FVAR(2)
 Sof(O12A)=Sof(O13A)=FVAR(2)
6.a Rotating group:
 O6(H6A,H6B), O8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C14(H14), C17(H17), C21(H21), C24(H24), C28(H28),
 N19(H19)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O21(H21A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1981(19) 0.315(2) -0.3504(13) 0.074(7) Uani 1 1 d . . . . .
C2 C 1.1083(18) 0.327(2) -0.3273(17) 0.087(5) Uani 1 1 d D U . . .
C3 C 1.0655(18) 0.309(2) -0.2607(13) 0.065(6) Uani 1 1 d . . . . .
H3 H 1.006090 0.326785 -0.247149 0.078 Uiso 1 1 calc R . . . .
C4 C 1.1057(13) 0.2665(16) -0.2120(11) 0.038(4) Uani 1 1 d . . . . .
C5 C 1.1984(14) 0.2432(19) -0.2316(12) 0.051(5) Uani 1 1 d . . . . .
H5 H 1.228556 0.212634 -0.200404 0.061 Uiso 1 1 calc R . . . .
C6 C 1.2415(17) 0.269(2) -0.3005(14) 0.070(7) Uani 1 1 d . . . . .
C7 C 1.0608(12) 0.2477(17) -0.1395(11) 0.037(4) Uani 1 1 d . . . . .
C8 C 1.1233(13) 0.0918(17) 0.2733(11) 0.042(5) Uani 1 1 d . . . . .
C9 C 1.1716(15) 0.0438(18) 0.3217(12) 0.049(5) Uani 1 1 d . . . . .
C10 C 1.1380(16) 0.0235(18) 0.3911(12) 0.051(5) Uani 1 1 d . . . . .
H10 H 1.077903 0.036797 0.409098 0.061 Uiso 1 1 calc R . . . .
C11 C 1.1899(16) -0.016(2) 0.4360(14) 0.071(5) Uani 1 1 d D U . . .
C12 C 1.2925(18) -0.021(2) 0.4189(15) 0.069(6) Uani 1 1 d . U . . .
C13 C 1.3243(18) -0.007(2) 0.3438(14) 0.070(7) Uani 1 1 d . . . . .
C14 C 1.2649(15) 0.0259(19) 0.2962(13) 0.057(6) Uani 1 1 d . . . . .
H14 H 1.286752 0.035996 0.246521 0.069 Uiso 1 1 calc R . . . .
C15 C 0.6951(11) -0.1168(15) 0.0329(11) 0.029(4) Uani 1 1 d . . . . .
C16 C 0.5757(12) -0.1625(15) 0.0464(10) 0.026(3) Uani 1 1 d . U . . .
C17 C 0.5015(11) -0.2869(16) 0.0279(11) 0.038(4) Uani 1 1 d . . . . .
H17 H 0.531594 -0.340168 0.016097 0.045 Uiso 1 1 calc R . . . .
C18 C 0.3805(11) -0.3363(15) 0.0262(11) 0.032(4) Uani 1 1 d . . . . .
C19 C 0.3247(11) -0.2624(15) 0.0389(11) 0.033(4) Uani 1 1 d . . . . .
C20 C 0.4087(11) -0.1337(14) 0.0621(9) 0.024(3) Uani 1 1 d . U . . .
C21 C 0.5284(13) -0.0817(17) 0.0646(11) 0.038(4) Uani 1 1 d . . . . .
H21 H 0.578410 0.004825 0.078017 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6758(12) 0.3255(17) 0.2158(11) 0.038(4) Uani 1 1 d . . . . .
C23 C 0.5879(12) 0.3523(16) 0.2486(11) 0.036(4) Uani 1 1 d . . . . .
C24 C 0.5561(13) 0.3342(19) 0.3187(11) 0.052(5) Uani 1 1 d . . . . .
H24 H 0.589139 0.302762 0.346981 0.063 Uiso 1 1 calc R . . . .
C25 C 0.4724(13) 0.3632(17) 0.3488(12) 0.045(5) Uani 1 1 d . . . . .
C26 C 0.4119(13) 0.3987(18) 0.3036(12) 0.045(5) Uani 1 1 d . . . . .
C27 C 0.4475(13) 0.4183(17) 0.2330(11) 0.041(5) Uani 1 1 d . . . . .
C28 C 0.5351(12) 0.3940(16) 0.2052(12) 0.041(4) Uani 1 1 d . . . . .
H28 H 0.558268 0.406150 0.156362 0.049 Uiso 1 1 calc R . . . .
Cu1 Cu 1.06192(14) 0.17509(19) 0.07461(14) 0.0316(6) Uani 1 1 d . . . . .
Cu2 Cu 0.89076(14) 0.3008(2) 0.05221(13) 0.0322(6) Uani 1 1 d . . . . .
Cu3 Cu 0.88404(16) 0.1757(2) 0.19985(15) 0.0397(6) Uani 1 1 d . U . . .
Cu4 Cu 1.500000 0.000000 0.500000 0.131(2) Uani 1 2 d S TU P . .
N1 N 1.0565(15) 0.377(2) -0.3752(14) 0.100(5) Uani 1 1 d D U . . .
N2 N 1.3365(19) 0.244(2) -0.3169(15) 0.093(6) Uani 1 1 d . U . . .
N3 N 0.9930(10) 0.2937(14) -0.1002(10) 0.042(4) Uani 1 1 d . . . . .
N4 N 0.9804(10) 0.2678(13) -0.0322(9) 0.036(3) Uani 1 1 d . . . . .
N5 N 1.0391(9) 0.2093(12) -0.0261(9) 0.029(3) Uani 1 1 d . . . . .
N6 N 1.0871(10) 0.1942(13) -0.0936(9) 0.033(3) Uani 1 1 d . . . . .
N7 N 1.1601(10) 0.1223(14) 0.2097(10) 0.046(4) Uani 1 1 d . . . . .
N8 N 1.0898(10) 0.1529(14) 0.1823(9) 0.040(4) Uani 1 1 d . . . . .
N9 N 1.0109(11) 0.1420(15) 0.2289(9) 0.045(4) Uani 1 1 d . . . . .
N10 N 1.0270(11) 0.1004(15) 0.2858(9) 0.043(4) Uani 1 1 d . . . . .
N11 N 1.4225(19) -0.012(2) 0.3153(16) 0.091(6) Uani 1 1 d . U . . .
N12 N 1.1413(14) -0.0409(17) 0.5101(11) 0.078(4) Uani 1 1 d D U . . .
N13 N 0.7191(9) -0.1903(13) -0.0295(9) 0.039(4) Uani 1 1 d . . . . .
N14 N 0.8355(9) -0.1147(12) -0.0244(9) 0.030(3) Uani 1 1 d . . . . .
N15 N 0.8790(10) -0.0045(13) 0.0361(8) 0.029(3) Uani 1 1 d . U . . .
N16 N 0.7923(13) -0.0035(16) 0.0726(11) 0.060(2) Uani 1 1 d . U . . .
N17 N 0.3014(10) -0.4752(12) 0.0000(9) 0.031(3) Uani 1 1 d . . . . .
N18 N 0.3722(12) -0.0430(15) 0.0809(10) 0.040(4) Uani 1 1 d . . . . .
N19 N 0.7118(10) 0.2605(13) 0.2404(9) 0.042(4) Uani 1 1 d . . . . .
H19 H 0.690139 0.229939 0.278730 0.050 Uiso 1 1 calc R . . . .
N20 N 0.7912(10) 0.2510(14) 0.1928(10) 0.045(4) Uani 1 1 d . . . . .
N21 N 0.7957(10) 0.3071(14) 0.1382(9) 0.040(4) Uani 1 1 d . . . . .
N22 N 0.7254(11) 0.3549(13) 0.1517(9) 0.042(4) Uani 1 1 d . . . . .
N23 N 0.3934(13) 0.4576(16) 0.1847(12) 0.060(5) Uani 1 1 d . . . . .
N24 N 0.4406(14) 0.3391(18) 0.4269(11) 0.066(5) Uani 1 1 d . . . . .
O1A O 1.1247(17) 0.457(2) -0.3984(17) 0.117(7) Uani 0.791(19) 1 d D U . A 1
O2A O 0.9454(14) 0.327(3) -0.3893(18) 0.117(7) Uani 0.791(19) 1 d D U . A 1
O1B O 1.052(7) 0.344(7) -0.4528(18) 0.114(10) Uani 0.209(19) 1 d D U . A 2
O2B O 1.010(7) 0.432(7) -0.336(3) 0.103(9) Uani 0.209(19) 1 d D U . A 2
O3 O 1.2382(16) 0.337(2) -0.4158(10) 0.099(6) Uani 1 1 d . . . . .
H3A H 1.194644 0.351194 -0.441468 0.148 Uiso 1 1 calc GR . . . .
O4 O 1.3875(16) 0.2785(19) -0.3732(13) 0.127(7) Uani 1 1 d . U . . .
O5 O 1.3599(14) 0.1915(18) -0.2760(11) 0.093(5) Uani 1 1 d . U . . .
O6 O 1.0469(10) 0.5134(11) 0.1103(8) 0.049(3) Uani 1 1 d . . . . .
H6A H 1.063732 0.547503 0.168580 0.074 Uiso 1 1 d GR . . . .
H6B H 1.026510 0.563453 0.096721 0.074 Uiso 1 1 d GR . . . .
O7 O 0.9828(8) 0.2682(10) 0.1299(7) 0.036(3) Uani 1 1 d . . . . .
O8 O 0.8030(12) 0.1067(16) 0.2802(11) 0.094(6) Uani 1 1 d . . . . .
H8A H 0.837337 0.114522 0.333164 0.141 Uiso 1 1 d GR . . . .
H8B H 0.720417 0.057925 0.275065 0.141 Uiso 1 1 d GR . . . .
O9 O 1.422(3) -0.047(4) 0.2481(17) 0.31(2) Uani 1 1 d . . . . .
O10 O 1.5057(16) 0.015(3) 0.3665(13) 0.155(10) Uani 1 1 d . U . . .
O11 O 1.3382(14) -0.058(2) 0.4660(12) 0.120(8) Uani 1 1 d . . . . .
O12A O 1.2110(19) -0.028(3) 0.5690(13) 0.100(7) Uani 0.597(16) 1 d D U . B 1
O13A O 1.0306(14) -0.099(3) 0.4970(15) 0.094(7) Uani 0.597(16) 1 d D U . B 1
O12B O 1.122(4) -0.140(3) 0.515(2) 0.098(7) Uani 0.403(16) 1 d D U . B 2
O13B O 1.117(3) 0.033(3) 0.5551(17) 0.085(7) Uani 0.403(16) 1 d D U . B 2
O14 O 0.3343(10) -0.5395(13) -0.0484(10) 0.067(4) Uani 1 1 d . . . . .
O15 O 0.2249(9) -0.5122(11) 0.0381(9) 0.055(4) Uani 1 1 d . . . . .
O16 O 0.2092(8) -0.3179(9) 0.0259(6) 0.029(2) Uani 1 1 d . U . . .
O17 O 0.2643(9) -0.0815(12) 0.0558(10) 0.063(4) Uani 1 1 d . . . . .
O18 O 0.4439(11) 0.0666(14) 0.1245(12) 0.084(6) Uani 1 1 d . . . . .
O19 O 0.4905(15) 0.3048(18) 0.4626(11) 0.096(6) Uani 1 1 d . . . . .
O20 O 0.3699(14) 0.3698(18) 0.4591(10) 0.097(6) Uani 1 1 d . . . . .
O21 O 0.3332(11) 0.4301(15) 0.3324(10) 0.067(4) Uani 1 1 d . . . . .
H21A H 0.295228 0.386133 0.357886 0.101 Uiso 1 1 calc GR . . . .
O22 O 0.2881(11) 0.4230(15) 0.1783(10) 0.075(5) Uani 1 1 d . . . . .
O23 O 0.4550(12) 0.5223(16) 0.1483(12) 0.089(6) 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 1.32(3) . ?
C1 C6 1.41(3) . ?
C1 O3 1.31(2) . ?
C2 C3 1.32(3) . ?
C2 N1 1.51(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(2) . ?
C4 C5 1.42(2) . ?
C4 C7 1.43(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.39(2) . ?
C6 N2 1.45(3) . ?
C7 N3 1.380(19) . ?
C7 N6 1.333(19) . ?
C8 C9 1.46(2) . ?
C8 N7 1.30(2) . ?
C8 N10 1.338(18) . ?
C9 C10 1.34(2) . ?
C9 C14 1.41(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.36(2) . ?
C11 C12 1.41(3) . ?
C11 N12 1.49(2) . ?
C12 C13 1.40(3) . ?
C12 O11 1.31(2) . ?
C13 C14 1.38(2) . ?
C13 N11 1.42(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.439(17) . ?
C15 N13 1.34(2) . ?
C15 N16 1.31(2) . ?
C16 C17 1.34(2) . ?
C16 C21 1.43(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(17) . ?
C18 C19 1.443(19) . ?
C18 N17 1.478(19) . ?
C19 C20 1.39(2) . ?
C19 O16 1.287(14) . ?
C20 C21 1.364(18) . ?
C20 N18 1.435(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.444(19) . ?
C22 N19 1.313(18) . ?
C22 N22 1.360(19) . ?
C23 C24 1.33(2) . ?
C23 C28 1.37(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.39(2) . ?
C25 C26 1.40(2) . ?
C25 N24 1.49(2) . ?
C26 C27 1.36(2) . ?
C26 O21 1.340(17) . ?
C27 C28 1.40(2) . ?
C27 N23 1.42(2) . ?
C28 H28 0.9300 . ?
Cu1 N5 1.942(13) . ?
Cu1 N8 1.979(13) . ?
Cu1 N14 1.962(12) 2_755 ?
Cu1 N15 2.253(13) . ?
Cu1 O7 2.002(10) . ?
Cu2 N4 1.965(12) . ?
Cu2 N21 1.969(13) . ?
Cu2 O6 2.321(11) . ?
Cu2 O7 2.016(10) . ?
Cu2 O16 1.950(9) 2_655 ?
Cu3 N9 1.990(12) . ?
Cu3 N16 2.297(18) . ?
Cu3 N20 1.920(12) . ?
Cu3 O7 2.031(10) . ?
Cu3 O8 1.954(12) . ?
Cu4 O10 2.33(2) 2_856 ?
Cu4 O10 2.33(2) . ?
Cu4 O11 1.848(14) 2_856 ?
Cu4 O11 1.848(14) . ?
N1 O1A 1.199(15) . ?
N1 O2A 1.239(14) . ?
N1 O1B 1.227(17) . ?
N1 O2B 1.215(17) . ?
N2 O4 1.27(2) . ?
N2 O5 1.24(2) . ?
N3 N4 1.297(17) . ?
N4 N5 1.342(15) . ?
N5 N6 1.334(17) . ?
N7 N8 1.286(15) . ?
N8 N9 1.312(16) . ?
N9 N10 1.305(17) . ?
N11 O9 1.08(3) . ?
N11 O10 1.18(2) . ?
N12 O12A 1.222(14) . ?
N12 O13A 1.231(14) . ?
N12 O12B 1.225(15) . ?
N12 O13B 1.215(16) . ?
N13 N14 1.334(14) . ?
N14 N15 1.277(17) . ?
N15 N16 1.323(18) . ?
N17 O14 1.225(17) . ?
N17 O15 1.205(15) . ?
N18 O17 1.238(15) . ?
N18 O18 1.190(17) . ?
N19 H19 0.8600 . ?
N19 N20 1.373(17) . ?
N20 N21 1.344(17) . ?
N21 N22 1.332(15) . ?
N23 O22 1.209(16) . ?
N23 O23 1.217(19) . ?
N24 O19 1.190(19) . ?
N24 O20 1.258(19) . ?
O3 H3A 0.8200 . ?
O6 H6A 0.9017 . ?
O6 H6B 0.9041 . ?
O8 H8A 0.9315 . ?
O8 H8B 0.9318 . ?
O21 H21A 0.8200 . ?

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 113.6(17) . . ?
O3 C1 C2 122(2) . . ?
O3 C1 C6 124(2) . . ?
C1 C2 C3 126(2) . . ?
C1 C2 N1 118.1(17) . . ?
C3 C2 N1 115.9(18) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 122(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 118.9(16) . . ?
C3 C4 C7 122.3(16) . . ?
C5 C4 C7 118.8(15) . . ?
C4 C5 H5 122.2 . . ?
C6 C5 C4 115.6(17) . . ?
C6 C5 H5 122.2 . . ?
C1 C6 N2 122.9(19) . . ?
C5 C6 C1 124.4(19) . . ?
C5 C6 N2 113(2) . . ?
N3 C7 C4 125.3(15) . . ?
N6 C7 C4 125.8(14) . . ?
N6 C7 N3 108.7(13) . . ?
N7 C8 C9 126.0(15) . . ?
N7 C8 N10 111.3(14) . . ?
N10 C8 C9 122.5(15) . . ?
C10 C9 C8 124.0(16) . . ?
C10 C9 C14 118.6(15) . . ?
C14 C9 C8 117.2(16) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(18) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 121(2) . . ?
C10 C11 N12 116.6(16) . . ?
C12 C11 N12 121.8(15) . . ?
C13 C12 C11 116.9(19) . . ?
O11 C12 C11 118(2) . . ?
O11 C12 C13 125(2) . . ?
C12 C13 N11 124.7(19) . . ?
C14 C13 C12 119.7(18) . . ?
C14 C13 N11 115.4(19) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(18) . . ?
C13 C14 H14 119.5 . . ?
N13 C15 C16 121.7(14) . . ?
N16 C15 C16 128.6(16) . . ?
N16 C15 N13 109.6(13) . . ?
C17 C16 C15 119.6(13) . . ?
C17 C16 C21 119.2(13) . . ?
C21 C16 C15 120.3(13) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(14) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 123.6(14) . . ?
C17 C18 N17 118.1(13) . . ?
C19 C18 N17 117.9(11) . . ?
C20 C19 C18 112.2(11) . . ?
O16 C19 C18 120.0(13) . . ?
O16 C19 C20 127.7(13) . . ?
C19 C20 N18 120.9(12) . . ?
C21 C20 C19 125.4(13) . . ?
C21 C20 N18 113.5(13) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 C16 118.9(15) . . ?
C20 C21 H21 120.6 . . ?
N19 C22 C23 123.5(14) . . ?
N19 C22 N22 110.9(13) . . ?
N22 C22 C23 125.4(14) . . ?
C24 C23 C22 120.6(15) . . ?
C24 C23 C28 120.4(15) . . ?
C28 C23 C22 118.9(15) . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.6(17) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 122.4(16) . . ?
C24 C25 N24 115.4(15) . . ?
C26 C25 N24 121.9(14) . . ?
C27 C26 C25 117.4(13) . . ?
O21 C26 C25 123.3(16) . . ?
O21 C26 C27 118.7(15) . . ?
C26 C27 C28 119.7(14) . . ?
C26 C27 N23 121.2(14) . . ?
C28 C27 N23 119.0(16) . . ?
C23 C28 C27 121.2(16) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
N5 Cu1 N8 176.0(6) . . ?
N5 Cu1 N14 88.9(5) . 2_755 ?
N5 Cu1 N15 96.5(5) . . ?
N5 Cu1 O7 88.1(5) . . ?
N8 Cu1 N15 86.3(5) . . ?
N8 Cu1 O7 89.3(5) . . ?
N14 Cu1 N8 93.2(5) 2_755 . ?
N14 Cu1 N15 104.0(4) 2_755 . ?
N14 Cu1 O7 169.6(4) 2_755 . ?
O7 Cu1 N15 86.3(4) . . ?
N4 Cu2 N21 170.3(5) . . ?
N4 Cu2 O6 87.9(5) . . ?
N4 Cu2 O7 87.0(5) . . ?
N21 Cu2 O6 99.3(5) . . ?
N21 Cu2 O7 86.6(4) . . ?
O7 Cu2 O6 88.8(4) . . ?
O16 Cu2 N4 93.7(5) 2_655 . ?
O16 Cu2 N21 92.2(4) 2_655 . ?
O16 Cu2 O6 95.8(4) 2_655 . ?
O16 Cu2 O7 175.3(4) 2_655 . ?
N9 Cu3 N16 91.2(6) . . ?
N9 Cu3 O7 89.6(5) . . ?
N20 Cu3 N9 165.5(6) . . ?
N20 Cu3 N16 102.4(6) . . ?
N20 Cu3 O7 86.6(5) . . ?
N20 Cu3 O8 92.9(5) . . ?
O7 Cu3 N16 85.9(5) . . ?
O8 Cu3 N9 89.1(5) . . ?
O8 Cu3 N16 101.4(7) . . ?
O8 Cu3 O7 172.6(6) . . ?
O10 Cu4 O10 180.0 . 2_856 ?
O11 Cu4 O10 84.1(6) . . ?
O11 Cu4 O10 84.1(6) 2_856 2_856 ?
O11 Cu4 O10 95.9(6) 2_856 . ?
O11 Cu4 O10 95.9(6) . 2_856 ?
O11 Cu4 O11 180.0 . 2_856 ?
O1A N1 C2 117.7(13) . . ?
O1A N1 O2A 126.9(19) . . ?
O2A N1 C2 115.3(13) . . ?
O1B N1 C2 116.0(15) . . ?
O2B N1 C2 116.7(14) . . ?
O2B N1 O1B 127(2) . . ?
O4 N2 C6 115(2) . . ?
O5 N2 C6 118.3(19) . . ?
O5 N2 O4 127(2) . . ?
N4 N3 C7 106.7(12) . . ?
N3 N4 Cu2 129.1(10) . . ?
N3 N4 N5 109.2(12) . . ?
N5 N4 Cu2 121.7(10) . . ?
N4 N5 Cu1 122.5(10) . . ?
N6 N5 Cu1 128.0(9) . . ?
N6 N5 N4 109.0(11) . . ?
C7 N6 N5 106.4(12) . . ?
N8 N7 C8 106.1(12) . . ?
N7 N8 Cu1 131.4(11) . . ?
N7 N8 N9 109.0(12) . . ?
N9 N8 Cu1 118.1(9) . . ?
N8 N9 Cu3 119.2(10) . . ?
N10 N9 Cu3 130.4(10) . . ?
N10 N9 N8 110.2(12) . . ?
N9 N10 C8 103.4(13) . . ?
O9 N11 C13 123(3) . . ?
O9 N11 O10 117(3) . . ?
O10 N11 C13 119(2) . . ?
O12A N12 C11 116.6(13) . . ?
O12A N12 O13A 125.4(19) . . ?
O13A N12 C11 115.9(13) . . ?
O12B N12 C11 116.2(14) . . ?
O13B N12 C11 116.9(13) . . ?
O13B N12 O12B 127(2) . . ?
N14 N13 C15 104.4(13) . . ?
N13 N14 Cu1 124.6(11) . 2_755 ?
N15 N14 Cu1 122.5(8) . 2_755 ?
N15 N14 N13 110.3(12) . . ?
N14 N15 Cu1 130.4(9) . . ?
N14 N15 N16 108.6(12) . . ?
N16 N15 Cu1 120.7(11) . . ?
C15 N16 Cu3 143.3(13) . . ?
C15 N16 N15 107.1(15) . . ?
N15 N16 Cu3 106.9(11) . . ?
O14 N17 C18 114.9(12) . . ?
O15 N17 C18 118.0(13) . . ?
O15 N17 O14 125.9(14) . . ?
O17 N18 C20 119.1(15) . . ?
O18 N18 C20 119.9(12) . . ?
O18 N18 O17 120.8(14) . . ?
C22 N19 H19 126.9 . . ?
C22 N19 N20 106.2(12) . . ?
N20 N19 H19 126.9 . . ?
N19 N20 Cu3 128.5(10) . . ?
N21 N20 Cu3 123.9(9) . . ?
N21 N20 N19 107.6(11) . . ?
N20 N21 Cu2 119.6(9) . . ?
N22 N21 Cu2 131.0(10) . . ?
N22 N21 N20 109.4(12) . . ?
N21 N22 C22 105.8(12) . . ?
O22 N23 C27 119.8(16) . . ?
O22 N23 O23 122.4(17) . . ?
O23 N23 C27 117.8(14) . . ?
O19 N24 C25 120.7(16) . . ?
O19 N24 O20 121.0(17) . . ?
O20 N24 C25 117.8(16) . . ?
C1 O3 H3A 109.5 . . ?
Cu2 O6 H6A 111.4 . . ?
Cu2 O6 H6B 112.6 . . ?
H6A O6 H6B 101.7 . . ?
Cu1 O7 Cu2 117.2(6) . . ?
Cu1 O7 Cu3 106.3(5) . . ?
Cu2 O7 Cu3 113.9(4) . . ?
Cu3 O8 H8A 128.6 . . ?
Cu3 O8 H8B 128.6 . . ?
H8A O8 H8B 102.9 . . ?
N11 O10 Cu4 125.5(17) . . ?
C12 O11 Cu4 125.8(15) . . ?
C19 O16 Cu2 123.6(9) . 2_655 ?
C26 O21 H21A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -5(4) . . . . ?
C1 C2 N1 O1A -35(4) . . . . ?
C1 C2 N1 O2A 142(3) . . . . ?
C1 C2 N1 O1B 36(5) . . . . ?
C1 C2 N1 O2B -153(5) . . . . ?
C1 C6 N2 O4 8(3) . . . . ?
C1 C6 N2 O5 -173(2) . . . . ?
C2 C1 C6 C5 -2(4) . . . . ?
C2 C1 C6 N2 177(2) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C2 C3 C4 C7 180(2) . . . . ?
C3 C2 N1 O1A 139(3) . . . . ?
C3 C2 N1 O2A -44(4) . . . . ?
C3 C2 N1 O1B -149(5) . . . . ?
C3 C2 N1 O2B 21(6) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C3 C4 C7 N3 -14(3) . . . . ?
C3 C4 C7 N6 173.0(18) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C4 C5 C6 N2 179.9(17) . . . . ?
C4 C7 N3 N4 -173.7(16) . . . . ?
C4 C7 N6 N5 172.5(16) . . . . ?
C5 C4 C7 N3 163.9(16) . . . . ?
C5 C4 C7 N6 -9(3) . . . . ?
C5 C6 N2 O4 -173(2) . . . . ?
C5 C6 N2 O5 7(3) . . . . ?
C6 C1 C2 C3 5(4) . . . . ?
C6 C1 C2 N1 179(2) . . . . ?
C7 C4 C5 C6 -177.1(18) . . . . ?
C7 N3 N4 Cu2 -178.0(11) . . . . ?
C7 N3 N4 N5 1.0(17) . . . . ?
C8 C9 C10 C11 -177.2(19) . . . . ?
C8 C9 C14 C13 173(2) . . . . ?
C8 N7 N8 Cu1 -165.3(13) . . . . ?
C8 N7 N8 N9 0.3(19) . . . . ?
C9 C8 N7 N8 176.4(17) . . . . ?
C9 C8 N10 N9 -177.7(17) . . . . ?
C9 C10 C11 C12 9(3) . . . . ?
C9 C10 C11 N12 -177.6(18) . . . . ?
C10 C9 C14 C13 -3(3) . . . . ?
C10 C11 C12 C13 -12(3) . . . . ?
C10 C11 C12 O11 179(2) . . . . ?
C10 C11 N12 O12A -152(3) . . . . ?
C10 C11 N12 O13A 43(3) . . . . ?
C10 C11 N12 O12B 135(3) . . . . ?
C10 C11 N12 O13B -40(3) . . . . ?
C11 C12 C13 C14 8(3) . . . . ?
C11 C12 C13 N11 -178(2) . . . . ?
C11 C12 O11 Cu4 -146.5(18) . . . . ?
C12 C11 N12 O12A 21(3) . . . . ?
C12 C11 N12 O13A -143(3) . . . . ?
C12 C11 N12 O12B -52(3) . . . . ?
C12 C11 N12 O13B 133(3) . . . . ?
C12 C13 C14 C9 -1(3) . . . . ?
C12 C13 N11 O9 149(4) . . . . ?
C12 C13 N11 O10 -26(4) . . . . ?
C13 C12 O11 Cu4 45(4) . . . . ?
C13 N11 O10 Cu4 25(4) . . . . ?
C14 C9 C10 C11 -1(3) . . . . ?
C14 C13 N11 O9 -37(5) . . . . ?
C14 C13 N11 O10 148(3) . . . . ?
C15 C16 C17 C18 -168.9(15) . . . . ?
C15 C16 C21 C20 168.6(15) . . . . ?
C15 N13 N14 Cu1 162.1(10) . . . 2_755 ?
C15 N13 N14 N15 0.1(16) . . . . ?
C16 C15 N13 N14 177.4(13) . . . . ?
C16 C15 N16 Cu3 26(3) . . . . ?
C16 C15 N16 N15 -177.4(14) . . . . ?
C16 C17 C18 C19 4(3) . . . . ?
C16 C17 C18 N17 176.2(15) . . . . ?
C17 C16 C21 C20 0(2) . . . . ?
C17 C18 C19 C20 -7(2) . . . . ?
C17 C18 C19 O16 171.4(15) . . . . ?
C17 C18 N17 O14 -27(2) . . . . ?
C17 C18 N17 O15 141.0(14) . . . . ?
C18 C19 C20 C21 6(2) . . . . ?
C18 C19 C20 N18 -177.6(14) . . . . ?
C18 C19 O16 Cu2 -125.2(13) . . . 2_655 ?
C19 C18 N17 O14 145.9(15) . . . . ?
C19 C18 N17 O15 -46.0(19) . . . . ?
C19 C20 C21 C16 -3(2) . . . . ?
C19 C20 N18 O17 -18(2) . . . . ?
C19 C20 N18 O18 157.4(17) . . . . ?
C20 C19 O16 Cu2 52(2) . . . 2_655 ?
C21 C16 C17 C18 0(2) . . . . ?
C21 C20 N18 O17 158.2(15) . . . . ?
C21 C20 N18 O18 -26(2) . . . . ?
C22 C23 C24 C25 179.0(16) . . . . ?
C22 C23 C28 C27 178.4(16) . . . . ?
C22 N19 N20 Cu3 176.6(12) . . . . ?
C22 N19 N20 N21 -2.5(18) . . . . ?
C23 C22 N19 N20 177.7(15) . . . . ?
C23 C22 N22 N21 -176.4(16) . . . . ?
C23 C24 C25 C26 6(3) . . . . ?
C23 C24 C25 N24 179.4(17) . . . . ?
C24 C23 C28 C27 0(3) . . . . ?
C24 C25 C26 C27 -7(3) . . . . ?
C24 C25 C26 O21 -178.3(18) . . . . ?
C24 C25 N24 O19 4(3) . . . . ?
C24 C25 N24 O20 176.5(18) . . . . ?
C25 C26 C27 C28 5(3) . . . . ?
C25 C26 C27 N23 -178.4(17) . . . . ?
C26 C25 N24 O19 177(2) . . . . ?
C26 C25 N24 O20 -10(3) . . . . ?
C26 C27 C28 C23 -1(3) . . . . ?
C26 C27 N23 O22 -32(3) . . . . ?
C26 C27 N23 O23 150(2) . . . . ?
C28 C23 C24 C25 -3(3) . . . . ?
C28 C27 N23 O22 144.8(18) . . . . ?
C28 C27 N23 O23 -33(3) . . . . ?
Cu1 N5 N6 C7 -170.8(11) . . . . ?
Cu1 N8 N9 Cu3 -9.7(17) . . . . ?
Cu1 N8 N9 N10 166.0(11) . . . . ?
Cu1 N14 N15 Cu1 23.6(16) 2_755 . . . ?
Cu1 N14 N15 N16 -162.8(10) 2_755 . . . ?
Cu1 N15 N16 C15 174.9(10) . . . . ?
Cu1 N15 N16 Cu3 -19.4(13) . . . . ?
Cu2 N4 N5 Cu1 -9.5(15) . . . . ?
Cu2 N4 N5 N6 177.2(10) . . . . ?
Cu2 N21 N22 C22 176.1(12) . . . . ?
Cu3 N9 N10 C8 177.5(13) . . . . ?
Cu3 N20 N21 Cu2 5.7(18) . . . . ?
Cu3 N20 N21 N22 -177.2(11) . . . . ?
N1 C2 C3 C4 -179.0(19) . . . . ?
N3 C7 N6 N5 -1.4(17) . . . . ?
N3 N4 N5 Cu1 171.3(10) . . . . ?
N3 N4 N5 N6 -1.9(17) . . . . ?
N4 N5 N6 C7 2.0(16) . . . . ?
N6 C7 N3 N4 0.2(18) . . . . ?
N7 C8 C9 C10 174.3(19) . . . . ?
N7 C8 C9 C14 -2(3) . . . . ?
N7 C8 N10 N9 -2(2) . . . . ?
N7 N8 N9 Cu3 -177.5(11) . . . . ?
N7 N8 N9 N10 -2(2) . . . . ?
N8 N9 N10 C8 2.5(19) . . . . ?
N10 C8 C9 C10 -11(3) . . . . ?
N10 C8 C9 C14 173.1(17) . . . . ?
N10 C8 N7 N8 1(2) . . . . ?
N11 C13 C14 C9 -175.2(19) . . . . ?
N12 C11 C12 C13 174.9(19) . . . . ?
N12 C11 C12 O11 6(3) . . . . ?
N13 C15 C16 C17 30(2) . . . . ?
N13 C15 C16 C21 -138.6(16) . . . . ?
N13 C15 N16 Cu3 -157.2(15) . . . . ?
N13 C15 N16 N15 -0.4(18) . . . . ?
N13 N14 N15 Cu1 -174.0(9) . . . . ?
N13 N14 N15 N16 -0.4(16) . . . . ?
N14 N15 N16 C15 0.5(17) . . . . ?
N14 N15 N16 Cu3 166.2(9) . . . . ?
N16 C15 C16 C17 -152.9(17) . . . . ?
N16 C15 C16 C21 38(2) . . . . ?
N16 C15 N13 N14 0.2(17) . . . . ?
N17 C18 C19 C20 -179.2(13) . . . . ?
N17 C18 C19 O16 -1(2) . . . . ?
N18 C20 C21 C16 -179.5(14) . . . . ?
N19 C22 C23 C24 14(3) . . . . ?
N19 C22 C23 C28 -164.8(17) . . . . ?
N19 C22 N22 N21 -1.0(19) . . . . ?
N19 N20 N21 Cu2 -175.2(10) . . . . ?
N19 N20 N21 N22 2.0(18) . . . . ?
N20 N21 N22 C22 -0.7(18) . . . . ?
N22 C22 C23 C24 -171.5(18) . . . . ?
N22 C22 C23 C28 10(3) . . . . ?
N22 C22 N19 N20 2.1(19) . . . . ?
N23 C27 C28 C23 -178.2(17) . . . . ?
N24 C25 C26 C27 -179.8(18) . . . . ?
N24 C25 C26 O21 9(3) . . . . ?
O3 C1 C2 C3 -178(3) . . . . ?
O3 C1 C2 N1 -4(4) . . . . ?
O3 C1 C6 C5 -179(2) . . . . ?
O3 C1 C6 N2 0(4) . . . . ?
O9 N11 O10 Cu4 -150(3) . . . . ?
O10 Cu4 O11 C12 -34(2) . . . . ?
O10 Cu4 O11 C12 146(2) 2_856 . . . ?
O11 C12 C13 C14 176(2) . . . . ?
O11 C12 C13 N11 -10(4) . . . . ?
O16 C19 C20 C21 -171.3(16) . . . . ?
O16 C19 C20 N18 5(3) . . . . ?
O21 C26 C27 C28 175.9(16) . . . . ?
O21 C26 C27 N23 -7(3) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 5 0 9.748
-1 3 1 5.719
-3 3 2 6.508
-3 4 2 7.854
-4 1 4 7.707
-1 0 7 8.973

_platon_squeeze_details          
;
TITL 1 in P-1
CELL   13.0800   13.1100   16.9100    109.17     92.97    118.92
SPGR P-1
# Solvent Accessible Volume =       278
# Electrons Found in S.A.V. =       111
# Note: Atoms in Void as Cxxx and Qxxx all others
Q101 0.452 0.813 0.438 !       4.87 eA-3
Q102 0.127 0.453 0.267 !       3.62 eA-3
Q103 0.978 0.381 0.361 !       3.14 eA-3
C104 0.203 0.452 0.450 !       3.07 eA-3
Q105 0.689 0.979 0.136 !       2.95 eA-3
Q106 0.111 0.460 0.330 !       2.72 eA-3
C107 0.249 0.523 0.467 !       2.69 eA-3
C108 0.294 0.728 0.295 !       2.57 eA-3
Q109 0.846 0.834 0.176 !       2.52 eA-3
C110 0.760 0.286 0.453 !       2.46 eA-3
Q111 0.500 1.000 0.500 !       2.23 eA-3
C112 0.313 0.691 0.263 !       2.22 eA-3
C113 0.368 0.701 0.421 !       2.20 eA-3
Q114 0.312 0.793 0.279 !       2.13 eA-3
Q115 0.030 0.370 0.310 !       2.07 eA-3
C116 0.254 0.643 0.266 !       2.03 eA-3
C117 0.740 0.223 0.423 !       2.01 eA-3
Q118 0.497 0.763 0.407 !       2.00 eA-3
Q119 0.830 0.304 0.499 !       1.99 eA-3
Q120 0.900 0.378 0.051 !       1.97 eA-3
C121 0.283 0.687 0.452 !       1.85 eA-3
C122 0.251 0.729 0.230 !       1.84 eA-3
C123 0.426 0.750 0.376 !       1.82 eA-3
Q124 0.297 0.595 0.373 !       1.82 eA-3
Q125 0.030 0.459 0.426 !       1.82 eA-3
C126 0.268 0.674 0.229 !       1.80 eA-3
C127 0.238 0.594 0.447 !       1.80 eA-3
Q128 0.035 0.438 0.278 !       1.78 eA-3
C129 0.329 0.691 0.328 !       1.75 eA-3
Q130 0.154 0.562 0.243 !       1.70 eA-3
Q131 0.864 0.942 0.030 !       1.65 eA-3
Q132 0.792 1.000 0.077 !       1.64 eA-3
Q133 0.906 0.046 0.081 !       1.61 eA-3
Q134 0.620 0.084 0.316 !       1.58 eA-3
Q135 0.208 0.678 0.403 !       1.57 eA-3
Q136 0.190 0.790 0.077 !       1.56 eA-3
C137 0.073 0.374 0.376 !       1.56 eA-3
Q138 0.934 0.425 0.391 !       1.55 eA-3
Q139 1.001 0.245 0.341 !       1.55 eA-3
C140 0.265 0.654 0.380 !       1.53 eA-3
Q141 0.108 0.565 0.459 !       1.52 eA-3
Q142 0.062 0.450 0.364 !       1.52 eA-3
C143 0.829 0.366 0.463 !       1.52 eA-3
C144 0.144 0.484 0.422 !       1.51 eA-3
Q145 0.515 0.061 0.452 !       1.50 eA-3
Q146 0.155 0.705 0.015 !       1.50 eA-3
Q147 0.659 0.165 0.378 !       1.50 eA-3
Q148 0.220 0.741 0.324 !       1.49 eA-3
Q149 0.811 0.951 0.340 !       1.49 eA-3
Q150 0.267 0.729 0.372 !       1.48 eA-3
Q151 0.062 0.188 0.402 !       1.47 eA-3
Q152 0.361 0.542 0.236 !       1.46 eA-3
Q153 0.218 0.615 0.373 !       1.45 eA-3
Q154 0.844 0.894 0.078 !       1.45 eA-3
Q155 0.078 0.466 0.470 !       1.45 eA-3
Q156 0.826 0.125 0.078 !       1.45 eA-3
Q157 0.779 0.106 0.142 !       1.44 eA-3
Q158 0.922 0.350 0.110 !       1.44 eA-3
Q159 0.359 0.756 0.235 !       1.43 eA-3
Q160 0.686 0.186 0.461 !       1.43 eA-3
Q161 0.877 0.656 0.093 !       1.43 eA-3
Q162 0.470 0.522 0.392 !       1.43 eA-3
Q163 0.815 0.962 0.439 !       1.41 eA-3
Q164 0.075 0.276 0.438 !       1.37 eA-3
Q165 0.059 0.298 0.392 !       1.37 eA-3
Q166 0.034 0.148 0.015 !       1.36 eA-3
Q167 0.130 0.686 0.435 !       1.35 eA-3
Q168 0.341 0.834 0.345 !       1.35 eA-3
Q169 0.018 0.416 0.144 !       1.34 eA-3
C170 0.311 0.691 0.391 !       1.34 eA-3
Q171 0.956 0.360 0.424 !       1.33 eA-3
Q172 0.204 0.374 0.450 !       1.33 eA-3
Q173 0.097 0.503 0.104 !       1.33 eA-3
C174 0.096 0.464 0.407 !       1.31 eA-3
Q175 0.423 0.713 0.295 !       1.31 eA-3
Q176 0.238 0.637 0.173 !       1.30 eA-3
Q177 0.232 0.556 0.207 !       1.30 eA-3
Q178 0.267 0.924 0.088 !       1.30 eA-3
Q179 0.313 0.772 0.434 !       1.30 eA-3
Q180 0.433 0.667 0.388 !       1.29 eA-3
Q181 0.063 0.229 0.315 !       1.29 eA-3
Q182 0.168 0.992 0.033 !       1.29 eA-3
C183 0.721 0.361 0.462 !       1.29 eA-3
Q184 0.568 0.903 0.123 !       1.29 eA-3
Q185 0.670 0.104 0.391 !       1.28 eA-3
Q186 0.105 0.009 0.092 !       1.28 eA-3
C187 0.237 0.604 0.401 !       1.28 eA-3
Q188 0.065 0.320 0.215 !       1.27 eA-3
Q189 0.968 0.880 0.125 !       1.27 eA-3
Q190 0.388 0.808 0.252 !       1.26 eA-3
Q191 0.253 0.993 0.060 !       1.26 eA-3
Q192 0.889 0.223 0.330 !       1.26 eA-3
Q193 1.000 0.632 0.027 !       1.26 eA-3
Q194 0.247 0.751 0.047 !       1.26 eA-3
Q195 0.831 0.506 0.191 !       1.25 eA-3
Q196 0.950 0.500 0.460 !       1.25 eA-3
Q197 0.641 0.227 0.160 !       1.25 eA-3
Q198 0.640 0.018 0.437 !       1.25 eA-3
Q199 0.370 0.782 0.329 !       1.24 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 276 111 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
