# 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_exp_180
_database_code_depnum_ccdc_archive 'CCDC 1564322'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C64 H40 Cd2 N16 O4), Cl O3, Cl O4'
_chemical_formula_sum            'C32 H20 Cd Cl2 N8 O9'
_chemical_formula_weight         843.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cd1'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.783(3)
_cell_length_b                   10.9091(10)
_cell_length_c                   28.532(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 145.631(6)
_cell_angle_gamma                90.00
_cell_volume                     4706.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2115
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      24.8410
_cell_measurement_theta_min      3.5890
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11075
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      103(4)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -57.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   37.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega  -73.00  -47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3450  120.0000  176.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0189337000
_diffrn_orient_matrix_UB_12      -0.0016003000
_diffrn_orient_matrix_UB_13      -0.0369348000
_diffrn_orient_matrix_UB_21      0.0189865000
_diffrn_orient_matrix_UB_22      -0.0119791000
_diffrn_orient_matrix_UB_23      -0.0235511000
_diffrn_orient_matrix_UB_31      -0.0031131000
_diffrn_orient_matrix_UB_32      -0.0638222000
_diffrn_orient_matrix_UB_33      0.0053241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3055
_reflns_number_total             4811
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.901
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1049
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3075
_refine_ls_wR_factor_ref         0.3391
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O4-O5 \\sim O4-O6 \\sim O4-O7 \\sim O5-O6 \\sim O5-O7 \\sim O6-O7
 with sigma of 0.01
 Cl2-O4 \\sim Cl2-O5 \\sim Cl2-O6 \\sim Cl2-O7
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O7) = Uanis(O4)
4. Others
 Fixed Sof: Cl2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C -0.1764(5) 0.1132(7) -0.0609(5) 0.0320(18) Uani 1 d . . 1 . . .
H1 H -0.1752 0.0487 -0.0813 0.038 Uiso 1 calc . . 1 R . .
C2 C -0.2532(6) 0.1428(8) -0.0992(6) 0.041(2) Uani 1 d . . 1 . . .
H2 H -0.3039 0.0979 -0.1452 0.049 Uiso 1 calc . . 1 R . .
C3 C -0.2573(7) 0.2396(9) -0.0708(7) 0.051(3) Uani 1 d . . 1 . . .
H3 H -0.3112 0.2607 -0.0990 0.062 Uiso 1 calc . . 1 R . .
C4 C -0.1835(6) 0.3034(8) -0.0024(7) 0.047(2) Uani 1 d . . 1 . . .
H4 H -0.1867 0.3655 0.0174 0.057 Uiso 1 calc . . 1 R . .
C5 C -0.1024(6) 0.2773(7) 0.0389(6) 0.037(2) Uani 1 d . . 1 . . .
C6 C -0.0993(5) 0.1770(7) 0.0081(5) 0.0316(18) Uani 1 d . . 1 . . .
C7 C 0.0498(6) 0.2183(8) 0.1123(6) 0.037(2) Uani 1 d . . 1 . . .
C8 C 0.0524(7) 0.3105(9) 0.1473(6) 0.048(2) Uani 1 d . . 1 . . .
H8 H 0.1046 0.3516 0.1948 0.058 Uiso 1 calc . . 1 R . .
C9 C -0.0242(7) 0.3386(10) 0.1097(7) 0.056(3) Uani 1 d . . 1 . . .
H9 H -0.0247 0.4007 0.1317 0.067 Uiso 1 calc . . 1 R . .
C10 C 0.1300(5) 0.1819(7) 0.1491(5) 0.0289(17) Uani 1 d . . 1 . . .
C11 C 0.2618(5) 0.1853(7) 0.2281(5) 0.0352(19) Uani 1 d . . 1 . . .
C12 C 0.3544(5) 0.2301(7) 0.2977(5) 0.040(2) Uani 1 d . . 1 . . .
C13 C 0.4114(6) 0.1926(8) 0.3071(6) 0.047(2) Uani 1 d . . 1 . . .
H13 H 0.3924 0.1392 0.2691 0.057 Uiso 1 calc . . 1 R . .
C14 C 0.4965(6) 0.2352(9) 0.3735(6) 0.050(3) Uani 1 d . . 1 . . .
H14 H 0.5370 0.2091 0.3825 0.060 Uiso 1 calc . . 1 R . .
C15 C 0.5212(6) 0.3181(8) 0.4271(6) 0.047(2) Uani 1 d . . 1 . . .
H15 H 0.5788 0.3482 0.4710 0.056 Uiso 1 calc . . 1 R . .
C16 C 0.3840(5) 0.3124(7) 0.3546(5) 0.0304(18) Uani 1 d . . 1 . . .
H16 H 0.3448 0.3371 0.3475 0.037 Uiso 1 calc . . 1 R . .
Cd1 Cd 0.0000 0.0000 0.0000 0.0256(4) Uani 1 d . . 2 S T P
Cl1 Cl 0.0000 0.4981(3) 0.2500 0.0621(13) Uani 1 d . . 2 S T P
Cl2 Cl 0.1792(6) 0.4903(4) 0.1271(5) 0.083(2) Uani 0.50 d . . 1 D . .
N1 N 0.2254(4) 0.1025(6) 0.1752(4) 0.0413(18) Uani 1 d . . 1 . . .
N2 N 0.1378(4) 0.0989(6) 0.1223(4) 0.0353(16) Uani 1 d . . 1 . . .
N3 N -0.0218(4) 0.1508(6) 0.0457(4) 0.0341(16) Uani 1 d . . 1 . . .
N4 N 0.4671(4) 0.3579(6) 0.4195(4) 0.0320(16) Uani 1 d . . 1 . . .
O1 O 0.2078(4) 0.2370(5) 0.2180(4) 0.0360(14) Uani 1 d . . 1 . . .
O2 O 0.0342(9) 0.5521(14) 0.2382(9) 0.135(5) Uani 1 d . . 1 . . .
O3 O 0.0616(13) 0.4001(14) 0.3078(15) 0.111(8) Uani 0.50 d . . 1 . . .
O4 O 0.1413(10) 0.6000(13) 0.0811(10) 0.088(4) Uani 0.50 d . . 1 D U .
O5 O 0.2744(11) 0.4952(14) 0.1950(12) 0.186(17) Uani 0.50 d . . 1 D U .
O6 O 0.1458(10) 0.3821(12) 0.0790(9) 0.083(5) Uani 0.50 d . . 1 D U .
O7 O 0.1627(13) 0.4846(10) 0.1646(12) 0.088(4) Uani 0.50 d . . 1 D U .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.348(10) . ?
C1 C6 1.384(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.354(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(12) . ?
C5 C6 1.449(11) . ?
C5 C9 1.389(13) . ?
C6 N3 1.365(10) . ?
C7 C8 1.379(12) . ?
C7 C10 1.466(11) . ?
C7 N3 1.348(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(13) . ?
C9 H9 0.9300 . ?
C10 N2 1.310(10) . ?
C10 O1 1.344(9) . ?
C11 C12 1.484(11) . ?
C11 N1 1.272(10) . ?
C11 O1 1.342(9) . ?
C12 C13 1.376(13) . ?
C12 C16 1.393(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(13) . ?
C15 H15 0.9300 . ?
C15 N4 1.350(11) . ?
C16 H16 0.9300 . ?
C16 N4 1.351(10) . ?
Cd1 N2 2.388(6) 5 ?
Cd1 N2 2.388(6) . ?
Cd1 N3 2.451(7) 5 ?
Cd1 N3 2.451(7) . ?
Cd1 N4 2.261(7) 4_545 ?
Cd1 N4 2.261(7) 8_455 ?
Cl1 O2 1.344(10) . ?
Cl1 O2 1.344(10) 2 ?
Cl1 O3 1.446(15) . ?
Cl1 O3 1.446(15) 2 ?
Cl2 O4 1.408(14) . ?
Cl2 O5 1.449(15) . ?
Cl2 O6 1.431(14) . ?
Cl2 O7 1.461(15) . ?
N1 N2 1.392(9) . ?
N4 Cd1 2.261(7) 4 ?

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 H1 119.3 . . ?
C2 C1 C6 121.3(8) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(8) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(8) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.0(8) . . ?
C9 C5 C4 123.8(8) . . ?
C9 C5 C6 118.2(8) . . ?
C1 C6 C5 118.5(7) . . ?
N3 C6 C1 121.9(7) . . ?
N3 C6 C5 119.5(7) . . ?
C8 C7 C10 120.8(8) . . ?
N3 C7 C8 125.6(8) . . ?
N3 C7 C10 113.6(7) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 C7 117.1(9) . . ?
C9 C8 H8 121.4 . . ?
C5 C9 H9 119.1 . . ?
C8 C9 C5 121.7(9) . . ?
C8 C9 H9 119.1 . . ?
N2 C10 C7 128.0(7) . . ?
N2 C10 O1 111.1(7) . . ?
O1 C10 C7 120.8(7) . . ?
N1 C11 C12 128.1(7) . . ?
N1 C11 O1 114.2(7) . . ?
O1 C11 C12 117.6(7) . . ?
C13 C12 C11 121.5(8) . . ?
C13 C12 C16 119.4(8) . . ?
C16 C12 C11 119.1(8) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(9) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(8) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 117.9 . . ?
N4 C15 C14 124.2(8) . . ?
N4 C15 H15 117.9 . . ?
C12 C16 H16 118.5 . . ?
N4 C16 C12 123.0(8) . . ?
N4 C16 H16 118.5 . . ?
N2 Cd1 N2 180.0(10) . 5 ?
N2 Cd1 N3 108.7(2) 5 . ?
N2 Cd1 N3 108.7(2) . 5 ?
N2 Cd1 N3 71.3(2) 5 5 ?
N2 Cd1 N3 71.3(2) . . ?
N3 Cd1 N3 180.0(2) 5 . ?
N4 Cd1 N2 89.4(2) 8_455 5 ?
N4 Cd1 N2 89.4(2) 4_545 . ?
N4 Cd1 N2 90.6(2) 4_545 5 ?
N4 Cd1 N2 90.6(2) 8_455 . ?
N4 Cd1 N3 89.1(2) 4_545 . ?
N4 Cd1 N3 89.1(2) 8_455 5 ?
N4 Cd1 N3 90.9(2) 4_545 5 ?
N4 Cd1 N3 90.9(2) 8_455 . ?
N4 Cd1 N4 180.0(5) 8_455 4_545 ?
O2 Cl1 O2 128.1(13) . 2 ?
O2 Cl1 O3 103.8(9) . . ?
O2 Cl1 O3 114.1(9) . 2 ?
O2 Cl1 O3 114.1(9) 2 . ?
O2 Cl1 O3 103.8(9) 2 2 ?
O3 Cl1 O3 84.7(18) 2 . ?
O4 Cl2 O5 109.6(6) . . ?
O4 Cl2 O6 114.1(6) . . ?
O4 Cl2 O7 107.3(5) . . ?
O5 Cl2 O7 106.5(6) . . ?
O6 Cl2 O5 109.3(6) . . ?
O6 Cl2 O7 109.7(5) . . ?
C11 N1 N2 105.0(6) . . ?
C10 N2 Cd1 111.4(5) . . ?
C10 N2 N1 106.7(6) . . ?
N1 N2 Cd1 141.8(5) . . ?
C6 N3 Cd1 126.7(5) . . ?
C7 N3 C6 117.7(7) . . ?
C7 N3 Cd1 115.5(5) . . ?
C15 N4 C16 115.9(8) . . ?
C15 N4 Cd1 126.3(6) . 4 ?
C16 N4 Cd1 117.7(5) . 4 ?
C11 O1 C10 102.8(6) . . ?

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
C1 H1 N1 0.93 2.40 3.289(10) 160.3 5
C9 H9 O2 0.93 2.56 3.442(15) 159.0 .
C9 H9 O3 0.93 2.60 3.299(19) 132.0 2
C13 H13 O2 0.93 2.34 3.043(14) 131.8 4_545
C16 H16 O1 0.93 2.43 2.788(10) 102.5 .

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 -2.2(15) . . . . ?
C1 C6 N3 C7 179.6(8) . . . . ?
C1 C6 N3 Cd1 3.5(11) . . . . ?
C2 C1 C6 C5 -0.1(12) . . . . ?
C2 C1 C6 N3 -177.7(7) . . . . ?
C2 C3 C4 C5 3.0(15) . . . . ?
C3 C4 C5 C6 -2.3(14) . . . . ?
C3 C4 C5 C9 -179.5(10) . . . . ?
C4 C5 C6 C1 0.8(12) . . . . ?
C4 C5 C6 N3 178.5(8) . . . . ?
C4 C5 C9 C8 -179.9(9) . . . . ?
C5 C6 N3 C7 2.0(11) . . . . ?
C5 C6 N3 Cd1 -174.1(6) . . . . ?
C6 C1 C2 C3 0.7(13) . . . . ?
C6 C5 C9 C8 3.0(15) . . . . ?
C7 C8 C9 C5 0.3(16) . . . . ?
C7 C10 N2 Cd1 -1.5(11) . . . . ?
C7 C10 N2 N1 176.7(8) . . . . ?
C7 C10 O1 C11 -175.9(7) . . . . ?
C8 C7 C10 N2 -178.1(9) . . . . ?
C8 C7 C10 O1 0.5(13) . . . . ?
C8 C7 N3 C6 1.5(14) . . . . ?
C8 C7 N3 Cd1 178.1(8) . . . . ?
C9 C5 C6 C1 178.2(8) . . . . ?
C9 C5 C6 N3 -4.2(12) . . . . ?
C10 C7 C8 C9 179.9(9) . . . . ?
C10 C7 N3 C6 179.0(7) . . . . ?
C10 C7 N3 Cd1 -4.4(10) . . . . ?
C11 C12 C13 C14 -178.7(9) . . . . ?
C11 C12 C16 N4 -179.9(7) . . . . ?
C11 N1 N2 C10 0.2(9) . . . . ?
C11 N1 N2 Cd1 177.4(7) . . . . ?
C12 C11 N1 N2 -178.1(8) . . . . ?
C12 C11 O1 C10 176.9(7) . . . . ?
C12 C13 C14 C15 -2.3(16) . . . . ?
C12 C16 N4 C15 -0.5(12) . . . . ?
C12 C16 N4 Cd1 176.0(6) . . . 4 ?
C13 C12 C16 N4 -0.1(13) . . . . ?
C13 C14 C15 N4 1.8(16) . . . . ?
C14 C15 N4 C16 -0.4(13) . . . . ?
C14 C15 N4 Cd1 -176.5(7) . . . 4 ?
C16 C12 C13 C14 1.5(14) . . . . ?
N1 C11 C12 C13 7.3(15) . . . . ?
N1 C11 C12 C16 -172.9(9) . . . . ?
N1 C11 O1 C10 -2.9(10) . . . . ?
N2 C10 O1 C11 2.9(9) . . . . ?
N2 Cd1 N2 C10 -32(40) 5 . . . ?
N2 Cd1 N2 N1 150(40) 5 . . . ?
N2 Cd1 N3 C6 179.1(7) . . . . ?
N2 Cd1 N3 C6 -0.9(7) 5 . . . ?
N2 Cd1 N3 C7 2.9(6) . . . . ?
N2 Cd1 N3 C7 -177.1(6) 5 . . . ?
N3 C7 C8 C9 -2.7(16) . . . . ?
N3 C7 C10 N2 4.2(13) . . . . ?
N3 C7 C10 O1 -177.2(7) . . . . ?
N3 Cd1 N2 C10 179.2(5) 5 . . . ?
N3 Cd1 N2 C10 -0.8(5) . . . . ?
N3 Cd1 N2 N1 -177.9(9) . . . . ?
N3 Cd1 N2 N1 2.1(9) 5 . . . ?
N3 Cd1 N3 C6 -44.6(7) 5 . . . ?
N3 Cd1 N3 C7 139.2(5) 5 . . . ?
N4 Cd1 N2 C10 90.0(6) 8_455 . . . ?
N4 Cd1 N2 C10 -90.0(6) 4_545 . . . ?
N4 Cd1 N2 N1 92.8(8) 4_545 . . . ?
N4 Cd1 N2 N1 -87.2(8) 8_455 . . . ?
N4 Cd1 N3 C6 88.8(6) 8_455 . . . ?
N4 Cd1 N3 C6 -91.2(6) 4_545 . . . ?
N4 Cd1 N3 C7 92.6(6) 4_545 . . . ?
N4 Cd1 N3 C7 -87.4(6) 8_455 . . . ?
O1 C10 N2 Cd1 179.8(5) . . . . ?
O1 C10 N2 N1 -2.0(9) . . . . ?
O1 C11 C12 C13 -172.5(8) . . . . ?
O1 C11 C12 C16 7.3(12) . . . . ?
O1 C11 N1 N2 1.7(10) . . . . ?

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 -0.076 -0.250 0.174 737 122 ' '
2 -0.075 1.250 0.675 737 122 ' '

_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_exp_215
_database_code_depnum_ccdc_archive 'CCDC 1564321'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H10 N6 O7 Zn'
_chemical_formula_sum            'C16 H10 N6 O7 Zn'
_chemical_formula_weight         463.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Zn1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   7.8558(3)
_cell_length_b                   13.5861(5)
_cell_length_c                   31.5006(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3362.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    289.0(5)
_cell_measurement_theta_max      27.0370
_cell_measurement_theta_min      3.5700
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11286
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      289.0(5)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   67.00   1.0000   10.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   38.00   93.00   1.0000   10.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  3 omega   18.00   45.00   1.0000   10.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -99.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00  -28.00   1.0000   10.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -19.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00   62.00   1.0000   10.4200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -19.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   23.00   1.0000   10.4200
omega____ theta____ kappa____ phi______ frames
    -      -18.3450  -19.0000 -180.0000 43
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0091379000
_diffrn_orient_matrix_UB_12      0.0249291000
_diffrn_orient_matrix_UB_13      0.0196451000
_diffrn_orient_matrix_UB_21      0.0544548000
_diffrn_orient_matrix_UB_22      -0.0348860000
_diffrn_orient_matrix_UB_23      0.0098184000
_diffrn_orient_matrix_UB_31      0.0714668000
_diffrn_orient_matrix_UB_32      0.0297672000
_diffrn_orient_matrix_UB_33      -0.0049630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5
_diffrn_standards_number         13081
_reflns_number_gt                2445
_reflns_number_total             3139
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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         0.631
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0384P)²+3.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.1647(4) 0.6712(2) 0.71073(10) 0.0259(7) Uani 1 d . . .
C2 C 0.2540(5) 0.5828(3) 0.72071(12) 0.0326(8) Uani 1 d . . .
H2 H 0.2977 0.5435 0.6991 0.039 Uiso 1 calc . . R
C3 C 0.2747(5) 0.5564(3) 0.76211(12) 0.0377(9) Uani 1 d . . .
H3 H 0.3307 0.4979 0.7685 0.045 Uiso 1 calc . . R
C4 C 0.2139(5) 0.6149(3) 0.79527(12) 0.0366(9) Uani 1 d . . .
H4 H 0.2310 0.5954 0.8232 0.044 Uiso 1 calc . . R
C5 C 0.1302(5) 0.7001(3) 0.78693(11) 0.0352(8) Uani 1 d . . .
H5 H 0.0903 0.7386 0.8092 0.042 Uiso 1 calc . . R
C6 C 0.1030(4) 0.7309(2) 0.74431(11) 0.0286(8) Uani 1 d . . .
C7 C 0.0145(5) 0.8177(2) 0.73402(11) 0.0331(8) Uani 1 d . . .
H7 H -0.0264 0.8584 0.7555 0.040 Uiso 1 calc . . R
C8 C -0.0111(5) 0.8419(2) 0.69250(11) 0.0314(8) Uani 1 d . . .
H8 H -0.0693 0.8990 0.6851 0.038 Uiso 1 calc . . R
C9 C 0.0527(4) 0.7784(2) 0.66126(10) 0.0253(7) Uani 1 d . . .
C10 C 0.0218(4) 0.7938(2) 0.61615(11) 0.0247(7) Uani 1 d . . .
C11 C -0.0697(4) 0.8515(2) 0.55835(10) 0.0267(7) Uani 1 d . . .
C12 C -0.1586(4) 0.9177(2) 0.52969(10) 0.0255(7) Uani 1 d . . .
C13 C -0.1874(4) 0.8869(2) 0.48810(11) 0.0293(8) Uani 1 d . . .
H13 H -0.1522 0.8241 0.4803 0.035 Uiso 1 calc . . R
C14 C -0.3129(4) 1.0333(2) 0.47057(12) 0.0316(8) Uani 1 d . . .
H14 H -0.3640 1.0737 0.4504 0.038 Uiso 1 calc . . R
C15 C -0.2916(5) 1.0688(2) 0.51146(12) 0.0342(8) Uani 1 d . . .
H15 H -0.3293 1.1316 0.5185 0.041 Uiso 1 calc . . R
C16 C -0.2141(4) 1.0107(2) 0.54165(11) 0.0300(8) Uani 1 d . . .
H16 H -0.1994 1.0332 0.5693 0.036 Uiso 1 calc . . R
N1 N 0.1387(4) 0.69552(19) 0.66906(9) 0.0269(6) Uani 1 d . . .
N2 N 0.0688(4) 0.73388(19) 0.58693(9) 0.0277(6) Uani 1 d . . .
N3 N 0.0105(4) 0.77147(19) 0.54844(8) 0.0285(6) Uani 1 d . . .
N4 N -0.2628(4) 0.9429(2) 0.45890(9) 0.0283(6) Uani 1 d . . .
N5 N 0.0587(5) 0.4608(2) 0.63916(10) 0.0437(9) Uani 1 d . . .
N6 N 0.5341(4) 0.7060(2) 0.59929(10) 0.0379(8) Uani 1 d . . .
O1 O -0.0642(3) 0.87142(15) 0.60087(7) 0.0269(5) Uani 1 d . . .
O2 O -0.0333(4) 0.5228(2) 0.62153(10) 0.0604(9) Uani 1 d . . .
O3 O 0.2180(4) 0.4706(2) 0.63195(9) 0.0486(7) Uani 1 d . . .
O4 O 0.0066(6) 0.3967(2) 0.66220(11) 0.0845(13) Uani 1 d . . .
O5 O 0.4612(3) 0.62877(19) 0.61475(9) 0.0414(6) Uani 1 d . . .
O6 O 0.6875(4) 0.7135(2) 0.60366(11) 0.0585(9) Uani 1 d . . .
O7 O 0.4462(4) 0.7661(2) 0.58048(11) 0.0634(9) Uani 1 d . . .
Zn1 Zn 0.21022(5) 0.61316(3) 0.604298(12) 0.02870(15) Uani 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 1.426(5) . ?
C1 C6 1.418(5) . ?
C1 N1 1.369(4) . ?
C2 C3 1.362(5) . ?
C3 C4 1.397(5) . ?
C4 C5 1.357(5) . ?
C5 C6 1.423(5) . ?
C6 C7 1.406(5) . ?
C7 C8 1.364(5) . ?
C8 C9 1.402(5) . ?
C9 C10 1.457(4) . ?
C9 N1 1.336(4) . ?
C10 N2 1.283(4) . ?
C10 O1 1.342(4) . ?
C11 C12 1.453(5) . ?
C11 N3 1.295(4) . ?
C11 O1 1.367(4) . ?
C12 C13 1.394(5) . ?
C12 C16 1.390(4) . ?
C13 N4 1.333(4) . ?
C14 C15 1.386(5) . ?
C14 N4 1.341(4) . ?
C15 C16 1.377(5) . ?
N1 Zn1 2.394(3) . ?
N2 N3 1.393(4) . ?
N2 Zn1 2.055(3) . ?
N4 Zn1 2.142(3) 3_466 ?
N5 O2 1.241(4) . ?
N5 O3 1.279(4) . ?
N5 O4 1.205(4) . ?
N6 O5 1.290(4) . ?
N6 O6 1.217(4) . ?
N6 O7 1.223(4) . ?
O2 Zn1 2.337(3) . ?
O3 Zn1 2.124(3) . ?
O5 Zn1 2.010(3) . ?
Zn1 N4 2.142(3) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.0(3) . . ?
N1 C1 C2 119.2(3) . . ?
N1 C1 C6 121.8(3) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C3 C4 121.7(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.4(3) . . ?
C1 C6 C5 118.9(3) . . ?
C7 C6 C1 118.5(3) . . ?
C7 C6 C5 122.6(3) . . ?
C8 C7 C6 119.8(3) . . ?
C7 C8 C9 118.1(3) . . ?
C8 C9 C10 122.4(3) . . ?
N1 C9 C8 124.8(3) . . ?
N1 C9 C10 112.7(3) . . ?
N2 C10 C9 124.1(3) . . ?
N2 C10 O1 112.7(3) . . ?
O1 C10 C9 123.2(3) . . ?
N3 C11 C12 127.1(3) . . ?
N3 C11 O1 112.8(3) . . ?
O1 C11 C12 120.1(3) . . ?
C13 C12 C11 118.5(3) . . ?
C16 C12 C11 123.1(3) . . ?
C16 C12 C13 118.5(3) . . ?
N4 C13 C12 123.3(3) . . ?
N4 C14 C15 122.5(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C12 118.2(3) . . ?
C1 N1 Zn1 132.0(2) . . ?
C9 N1 C1 117.1(3) . . ?
C9 N1 Zn1 110.9(2) . . ?
C10 N2 N3 107.3(3) . . ?
C10 N2 Zn1 118.1(2) . . ?
N3 N2 Zn1 134.6(2) . . ?
C11 N3 N2 105.0(3) . . ?
C13 N4 C14 117.7(3) . . ?
C13 N4 Zn1 118.9(2) . 3_466 ?
C14 N4 Zn1 123.4(2) . 3_466 ?
O2 N5 O3 114.8(3) . . ?
O4 N5 O2 124.2(4) . . ?
O4 N5 O3 121.0(4) . . ?
O6 N6 O5 117.7(3) . . ?
O6 N6 O7 123.9(4) . . ?
O7 N6 O5 118.4(3) . . ?
C10 O1 C11 102.2(2) . . ?
N5 O2 Zn1 89.0(2) . . ?
N5 O3 Zn1 98.0(2) . . ?
N6 O5 Zn1 117.3(2) . . ?
N2 Zn1 N1 74.15(10) . . ?
N2 Zn1 N4 95.15(11) . 3_566 ?
N2 Zn1 O2 92.22(11) . . ?
N2 Zn1 O3 148.47(12) . . ?
N4 Zn1 N1 168.98(10) 3_566 . ?
N4 Zn1 O2 96.32(11) 3_566 . ?
O2 Zn1 N1 81.70(10) . . ?
O3 Zn1 N1 94.79(10) . . ?
O3 Zn1 N4 93.11(11) . 3_566 ?
O3 Zn1 O2 56.59(11) . . ?
O5 Zn1 N1 92.36(10) . . ?
O5 Zn1 N2 119.31(11) . . ?
O5 Zn1 N4 95.31(11) . 3_566 ?
O5 Zn1 O2 145.11(11) . . ?
O5 Zn1 O3 90.04(11) . . ?

_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_exp_217
_database_code_depnum_ccdc_archive 'CCDC 1564325'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '4(C32 H20 Cu2 N12 O14)'
_chemical_formula_sum            'C128 H80 Cu8 N48 O56'
_chemical_formula_weight         3694.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cu1'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   7.838(3)
_cell_length_b                   13.665(8)
_cell_length_c                   30.941(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3314(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    812
_cell_measurement_temperature    289.73(11)
_cell_measurement_theta_max      25.8510
_cell_measurement_theta_min      3.5890
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_temperature      289.73(11)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3450 -178.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3450  -99.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5012  -37.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -35.00  -10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5012   57.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -21.00    6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5012  -37.0000  -60.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0269923000
_diffrn_orient_matrix_UB_12      -0.0196782000
_diffrn_orient_matrix_UB_13      0.0215602000
_diffrn_orient_matrix_UB_21      -0.0271394000
_diffrn_orient_matrix_UB_22      -0.0114222000
_diffrn_orient_matrix_UB_23      -0.0421514000
_diffrn_orient_matrix_UB_31      0.0820672000
_diffrn_orient_matrix_UB_32      0.0026960000
_diffrn_orient_matrix_UB_33      -0.0212832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1558
_reflns_number_total             3960
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.202
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2927
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O2(0.6498) O3(0.6498) O4(0.6498) O2'(0.3502) O3'(0.3502) O4'(0.3502)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.80809(15) 0.61474(9) 0.89334(3) 0.0377(4) Uani 1 d . . .
O1 O 1.0661(8) 0.8711(5) 0.90280(17) 0.0386(16) Uani 1 d . . .
O2 O 0.794(2) 0.4797(10) 0.8680(5) 0.047(4) Uani 0.65 d . . .
O3 O 0.952(3) 0.3865(13) 0.8324(5) 0.083(5) Uani 0.65 d . . .
O4 O 1.060(3) 0.4978(16) 0.8712(7) 0.069(6) Uani 0.65 d . . .
O5 O 0.5414(8) 0.6266(6) 0.8861(2) 0.0517(19) Uani 1 d . . .
O6 O 0.3064(10) 0.7072(7) 0.8963(2) 0.070(2) Uani 1 d . . .
O7 O 0.5420(13) 0.7670(7) 0.9172(3) 0.094(3) Uani 1 d . . .
N1 N 1.2743(10) 0.9432(6) 1.0466(2) 0.0397(19) Uani 1 d . . .
N2 N 0.9967(10) 0.7716(6) 0.9566(2) 0.042(2) Uani 1 d . . .
N3 N 0.9375(9) 0.7335(6) 0.9174(2) 0.042(2) Uani 1 d . . .
N4 N 0.8667(9) 0.6935(6) 0.8354(2) 0.0376(19) Uani 1 d . . .
N5 N 0.4662(12) 0.7032(8) 0.8986(3) 0.051(2) Uani 1 d . . .
N6 N 0.946(2) 0.4532(8) 0.8574(3) 0.066(3) Uani 1 d . . .
C1 C 0.7480(14) 0.5795(7) 0.7832(3) 0.046(3) Uani 1 d . . .
H1 H 0.7112 0.5393 0.8056 0.056 Uiso 1 calc . . R
C2 C 0.7194(13) 0.5520(8) 0.7410(3) 0.051(3) Uani 1 d . . .
H2 H 0.6592 0.4951 0.7348 0.062 Uiso 1 calc . . R
C3 C 0.7826(12) 0.6113(9) 0.7072(3) 0.050(3) Uani 1 d . . .
H3 H 0.7667 0.5915 0.6787 0.060 Uiso 1 calc . . R
C4 C 0.8654(12) 0.6960(8) 0.7153(3) 0.043(3) Uani 1 d . . .
H4 H 0.9042 0.7342 0.6924 0.052 Uiso 1 calc . . R
C5 C 0.8935(12) 0.7269(8) 0.7586(3) 0.041(2) Uani 1 d . . .
C6 C 0.8330(11) 0.6683(8) 0.7928(3) 0.039(2) Uani 1 d . . .
C7 C 0.9505(11) 0.7765(7) 0.8418(2) 0.035(2) Uani 1 d . . .
C8 C 1.0081(11) 0.8397(7) 0.8099(3) 0.038(2) Uani 1 d . . .
H8 H 1.0618 0.8982 0.8171 0.046 Uiso 1 calc . . R
C9 C 0.9841(12) 0.8140(8) 0.7683(3) 0.043(3) Uani 1 d . . .
H9 H 1.0265 0.8531 0.7461 0.052 Uiso 1 calc . . R
C10 C 0.9850(11) 0.7939(8) 0.8881(2) 0.034(2) Uani 1 d . . .
C11 C 1.0746(12) 0.8488(8) 0.9469(3) 0.041(2) Uani 1 d . . .
C12 C 1.1626(11) 0.9160(8) 0.9752(3) 0.039(2) Uani 1 d . . .
C13 C 1.1954(11) 0.8842(7) 1.0174(3) 0.036(2) Uani 1 d . . .
H13 H 1.1626 0.8215 1.0257 0.043 Uiso 1 calc . . R
C14 C 1.3205(12) 1.0325(7) 1.0350(3) 0.041(2) Uani 1 d . . .
H14 H 1.3699 1.0734 1.0555 0.049 Uiso 1 calc . . R
C15 C 1.2977(12) 1.0669(8) 0.9935(3) 0.044(2) Uani 1 d . . .
H15 H 1.3377 1.1286 0.9859 0.052 Uiso 1 calc . . R
C16 C 1.2161(12) 1.0100(7) 0.9633(3) 0.043(2) Uani 1 d . . .
H16 H 1.1967 1.0334 0.9355 0.051 Uiso 1 calc . . R
O2' O 1.012(5) 0.534(2) 0.8809(12) 0.054(9) Uani 0.35 d . . .
O3' O 1.078(4) 0.409(3) 0.8418(11) 0.105(14) Uani 0.35 d . . .
O4' O 0.796(7) 0.424(3) 0.8625(16) 0.13(2) Uani 0.35 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 2.008(14) . ?
Cu1 O5 2.108(7) . ?
Cu1 N1 2.038(7) 3_467 ?
Cu1 N3 2.053(8) . ?
Cu1 N4 2.142(7) . ?
Cu1 O2' 1.98(3) . ?
O1 C10 1.313(11) . ?
O1 C11 1.398(9) . ?
O2 N6 1.29(2) . ?
O2 O4' 0.78(5) . ?
O3 N6 1.197(17) . ?
O3 O3' 1.07(4) . ?
O3 O4' 1.62(7) . ?
O4 N6 1.16(3) . ?
O4 O2' 0.69(2) . ?
O4 O3' 1.52(4) . ?
O5 N5 1.262(12) . ?
O6 N5 1.256(11) . ?
O7 N5 1.202(11) . ?
N1 Cu1 2.038(7) 3_567 ?
N1 C13 1.357(11) . ?
N1 C14 1.323(12) . ?
N2 N3 1.400(10) . ?
N2 C11 1.256(12) . ?
N3 C10 1.280(11) . ?
N4 C6 1.388(10) . ?
N4 C7 1.325(12) . ?
N6 O2' 1.41(4) . ?
N6 O3' 1.29(3) . ?
N6 O4' 1.25(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(12) . ?
C1 C6 1.416(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.350(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.423(11) . ?
C5 C6 1.408(12) . ?
C5 C9 1.418(14) . ?
C7 C8 1.388(12) . ?
C7 C10 1.477(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(11) . ?
C9 H9 0.9300 . ?
C11 C12 1.445(13) . ?
C12 C13 1.402(11) . ?
C12 C16 1.400(13) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.378(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(12) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O5 88.6(6) . . ?
O2 Cu1 N1 89.6(5) . 3_467 ?
O2 Cu1 N3 153.4(6) . . ?
O2 Cu1 N4 98.4(5) . . ?
O2 Cu1 O2' 56.9(13) . . ?
O5 Cu1 N4 94.9(3) . . ?
N1 Cu1 O5 89.9(3) 3_467 . ?
N1 Cu1 N3 92.3(3) 3_467 . ?
N1 Cu1 N4 170.8(3) 3_467 . ?
N3 Cu1 O5 117.9(3) . . ?
N3 Cu1 N4 78.5(3) . . ?
O2' Cu1 O5 145.2(12) . . ?
O2' Cu1 N1 93.7(11) . 3_467 ?
O2' Cu1 N3 96.6(12) . . ?
O2' Cu1 N4 86.9(12) . . ?
C10 O1 C11 100.6(7) . . ?
N6 O2 Cu1 107.9(11) . . ?
O4' O2 Cu1 169(4) . . ?
O4' O2 N6 69(5) . . ?
N6 O3 O4' 49.9(14) . . ?
O3' O3 N6 69(2) . . ?
O3' O3 O4' 116(3) . . ?
N6 O4 O3' 55.4(18) . . ?
O2' O4 N6 97(6) . . ?
O2' O4 O3' 152(7) . . ?
N5 O5 Cu1 119.7(6) . . ?
C13 N1 Cu1 115.7(6) . 3_567 ?
C14 N1 Cu1 124.8(6) . 3_567 ?
C14 N1 C13 119.5(8) . . ?
C11 N2 N3 105.4(7) . . ?
N2 N3 Cu1 140.5(6) . . ?
C10 N3 Cu1 113.4(6) . . ?
C10 N3 N2 106.0(8) . . ?
C6 N4 Cu1 129.0(7) . . ?
C7 N4 Cu1 114.2(5) . . ?
C7 N4 C6 116.7(8) . . ?
O6 N5 O5 119.0(10) . . ?
O7 N5 O5 121.1(10) . . ?
O7 N5 O6 119.2(12) . . ?
O2 N6 O2' 89.3(16) . . ?
O3 N6 O2 114.4(18) . . ?
O3 N6 O2' 156(2) . . ?
O3 N6 O3' 50.8(19) . . ?
O4 N6 O2 118.0(14) . . ?
O4 N6 O3 127(2) . . ?
O4 N6 O2' 28.9(15) . . ?
O4 N6 O3' 77(3) . . ?
O4 N6 O4' 147(3) . . ?
O3' N6 O2 165(3) . . ?
O3' N6 O2' 106(3) . . ?
O4' N6 O2 36(2) . . ?
O4' N6 O3 83(3) . . ?
O4' N6 O2' 122(3) . . ?
O4' N6 O3' 130(4) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(9) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(10) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(9) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(9) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.1(10) . . ?
C9 C5 C4 121.7(9) . . ?
C9 C5 C6 119.2(8) . . ?
N4 C6 C1 120.1(8) . . ?
N4 C6 C5 120.5(9) . . ?
C1 C6 C5 119.3(8) . . ?
N4 C7 C8 125.9(8) . . ?
N4 C7 C10 112.0(8) . . ?
C8 C7 C10 122.0(9) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(9) . . ?
C9 C8 H8 120.9 . . ?
C5 C9 H9 120.3 . . ?
C8 C9 C5 119.3(9) . . ?
C8 C9 H9 120.3 . . ?
O1 C10 C7 123.6(8) . . ?
N3 C10 O1 114.5(7) . . ?
N3 C10 C7 121.9(9) . . ?
O1 C11 C12 118.4(9) . . ?
N2 C11 O1 113.2(8) . . ?
N2 C11 C12 128.4(8) . . ?
C13 C12 C11 117.2(9) . . ?
C13 C12 C16 118.3(8) . . ?
C16 C12 C11 124.5(8) . . ?
N1 C13 C12 121.2(9) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N1 C14 H14 118.9 . . ?
N1 C14 C15 122.1(9) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(9) . . ?
C16 C15 H15 120.0 . . ?
C12 C16 H16 120.6 . . ?
C15 C16 C12 118.7(8) . . ?
C15 C16 H16 120.6 . . ?
O4 O2' Cu1 158(7) . . ?
O4 O2' N6 55(5) . . ?
N6 O2' Cu1 104(2) . . ?
O3 O3' O4 108(2) . . ?
O3 O3' N6 60.2(16) . . ?
N6 O3' O4 47.8(16) . . ?
O2 O4' O3 117(5) . . ?
O2 O4' N6 75(3) . . ?
N6 O4' O3 47(2) . . ?

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

data_exp_216
_database_code_depnum_ccdc_archive 'CCDC 1564326'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H10 Cd N6 O7, C H Cl3'
_chemical_formula_sum            'C17 H11 Cd Cl3 N6 O7'
_chemical_formula_weight         630.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cd1'
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'
Cd Cd -0.8075 1.2024 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5455(4)
_cell_length_b                   13.8394(6)
_cell_length_c                   17.2740(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.492(4)
_cell_angle_gamma                90.00
_cell_volume                     2227.93(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4571
_cell_measurement_temperature    289.50(10)
_cell_measurement_theta_max      26.5080
_cell_measurement_theta_min      3.2400
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13208
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.09
_diffrn_ambient_temperature      289.50(10)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   34.00   60.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -       18.1887 -178.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -19.00   44.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -99.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega   46.00   95.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -       18.1887 -178.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   84.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -       18.1887   57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   83.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega  -71.00  -40.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -      -18.3450  -37.0000   60.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00   70.00   1.0000    1.9200
omega____ theta____ kappa____ phi______ frames
    -       18.1887   77.0000 -150.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0409727000
_diffrn_orient_matrix_UB_12      0.0412998000
_diffrn_orient_matrix_UB_13      -0.0150093000
_diffrn_orient_matrix_UB_21      0.0044015000
_diffrn_orient_matrix_UB_22      0.0167536000
_diffrn_orient_matrix_UB_23      0.0392696000
_diffrn_orient_matrix_UB_31      0.0639487000
_diffrn_orient_matrix_UB_32      0.0253201000
_diffrn_orient_matrix_UB_33      -0.0015106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  1.9200
_diffrn_standards_number         15268
_reflns_number_gt                3313
_reflns_number_total             4151
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0184P)²+2.4961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.4572(4) 0.6354(3) 0.5572(2) 0.0402(9) Uani 1 d . . .
H1 H 0.4483 0.6851 0.5201 0.048 Uiso 1 calc . . R
C2 C 0.5643(4) 0.6383(3) 0.6238(2) 0.0470(11) Uani 1 d . . .
H2 H 0.6291 0.6894 0.6315 0.056 Uiso 1 calc . . R
C3 C 0.5776(4) 0.5646(3) 0.6811(2) 0.0496(11) Uani 1 d . . .
H3 H 0.6498 0.5683 0.7267 0.060 Uiso 1 calc . . R
C4 C 0.4861(4) 0.4883(3) 0.6703(2) 0.0436(10) Uani 1 d . . .
H4 H 0.4958 0.4404 0.7089 0.052 Uiso 1 calc . . R
C5 C 0.3758(4) 0.4809(3) 0.6008(2) 0.0341(9) Uani 1 d . . .
C6 C 0.3598(4) 0.5573(3) 0.54430(19) 0.0315(8) Uani 1 d . . .
C7 C 0.1701(3) 0.4776(3) 0.46415(19) 0.0298(8) Uani 1 d . . .
C8 C 0.1803(4) 0.3985(3) 0.5160(2) 0.0373(9) Uani 1 d . . .
H8 H 0.1193 0.3457 0.5040 0.045 Uiso 1 calc . . R
C9 C 0.2832(4) 0.4019(3) 0.5846(2) 0.0401(9) Uani 1 d . . .
H9 H 0.2915 0.3513 0.6207 0.048 Uiso 1 calc . . R
C10 C 0.0648(3) 0.4811(3) 0.3894(2) 0.0294(8) Uani 1 d . . .
C11 C -0.1070(4) 0.4412(3) 0.29476(19) 0.0284(8) Uani 1 d . . .
C12 C -0.2246(3) 0.3820(3) 0.2517(2) 0.0296(8) Uani 1 d . . .
C13 C -0.2979(4) 0.4106(3) 0.1769(2) 0.0415(10) Uani 1 d . . .
H13 H -0.2709 0.4658 0.1532 0.050 Uiso 1 calc . . R
C14 C -0.4110(4) 0.3555(3) 0.1389(2) 0.0451(10) Uani 1 d . . .
H14 H -0.4580 0.3740 0.0881 0.054 Uiso 1 calc . . R
C15 C -0.3861(4) 0.2504(3) 0.2425(2) 0.0368(9) Uani 1 d . . .
H15 H -0.4165 0.1956 0.2653 0.044 Uiso 1 calc . . R
C16 C -0.2694(4) 0.3004(3) 0.2848(2) 0.0346(8) Uani 1 d . . .
H16 H -0.2220 0.2794 0.3347 0.041 Uiso 1 calc . . R
C17 C 0.7030(5) 0.9348(4) 0.5599(3) 0.0704(14) Uani 1 d . . .
H17 H 0.7009 0.9991 0.5359 0.085 Uiso 1 calc . . R
Cd1 Cd 0.16980(3) 0.694828(19) 0.388938(15) 0.03099(9) Uani 1 d . . .
Cl2 Cl 0.6143(2) 0.94196(14) 0.63740(11) 0.1207(6) Uani 1 d . . .
Cl4 Cl 0.88019(18) 0.90165(17) 0.59204(12) 0.1336(8) Uani 1 d . . .
Cl5 Cl 0.61640(17) 0.85522(12) 0.48735(9) 0.0948(5) Uani 1 d . . .
N1 N 0.2542(3) 0.5556(2) 0.47703(16) 0.0301(7) Uani 1 d . . .
N2 N 0.0478(3) 0.5510(2) 0.33870(16) 0.0347(7) Uani 1 d . . .
N3 N -0.0656(3) 0.5242(2) 0.27616(17) 0.0370(7) Uani 1 d . . .
N4 N -0.4578(3) 0.2770(2) 0.17009(17) 0.0355(7) Uani 1 d . . .
N5 N 0.1950(3) 0.8224(3) 0.5196(2) 0.0433(8) Uani 1 d . . .
N6 N 0.3740(4) 0.7477(3) 0.3039(2) 0.0535(9) Uani 1 d . . .
O2 O 0.2455(3) 0.8412(2) 0.46005(17) 0.0552(8) Uani 1 d . . .
O3 O 0.2129(4) 0.8763(2) 0.57662(18) 0.0691(9) Uani 1 d . . .
O4 O 0.1255(3) 0.7447(2) 0.51770(15) 0.0478(7) Uani 1 d . . .
O1 O -0.0289(2) 0.40855(17) 0.36656(13) 0.0319(6) Uani 1 d . . .
O5 O 0.4642(5) 0.7736(3) 0.2689(3) 0.1122(15) Uani 1 d . . .
O6 O 0.2431(4) 0.7540(3) 0.27555(18) 0.0790(11) Uani 1 d . . .
O7 O 0.4067(3) 0.7086(2) 0.37076(18) 0.0646(9) Uani 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 H1 0.9300 . ?
C1 C2 1.366(5) . ?
C1 C6 1.412(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.407(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.358(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.419(5) . ?
C5 C6 1.425(5) . ?
C5 C9 1.396(5) . ?
C6 N1 1.364(4) . ?
C7 C8 1.404(5) . ?
C7 C10 1.456(5) . ?
C7 N1 1.335(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.292(4) . ?
C10 O1 1.346(4) . ?
C11 C12 1.457(5) . ?
C11 N3 1.278(4) . ?
C11 O1 1.378(4) . ?
C12 C13 1.387(5) . ?
C12 C16 1.376(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(5) . ?
C14 H14 0.9300 . ?
C14 N4 1.333(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(5) . ?
C15 N4 1.341(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9800 . ?
C17 Cl2 1.734(5) . ?
C17 Cl4 1.724(5) . ?
C17 Cl5 1.738(5) . ?
Cd1 N1 2.479(3) . ?
Cd1 N2 2.373(3) . ?
Cd1 N4 2.353(3) 2_455 ?
Cd1 O2 2.399(3) . ?
Cd1 O4 2.452(3) . ?
Cd1 O6 2.364(3) . ?
Cd1 O7 2.357(3) . ?
N2 N3 1.404(4) . ?
N4 Cd1 2.353(3) 2_445 ?
N5 O2 1.255(4) . ?
N5 O3 1.216(4) . ?
N5 O4 1.261(4) . ?
N6 O5 1.208(4) . ?
N6 O6 1.243(4) . ?
N6 O7 1.252(4) . ?

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 H1 119.9 . . ?
C2 C1 C6 120.2(4) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.4(3) . . ?
C9 C5 C4 123.3(4) . . ?
C9 C5 C6 118.3(3) . . ?
C1 C6 C5 119.4(3) . . ?
N1 C6 C1 119.2(3) . . ?
N1 C6 C5 121.4(3) . . ?
C8 C7 C10 122.1(3) . . ?
N1 C7 C8 124.6(3) . . ?
N1 C7 C10 113.3(3) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
C5 C9 H9 119.8 . . ?
C8 C9 C5 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C7 126.0(3) . . ?
N2 C10 O1 112.5(3) . . ?
O1 C10 C7 121.5(3) . . ?
N3 C11 C12 128.5(3) . . ?
N3 C11 O1 112.6(3) . . ?
O1 C11 C12 118.8(3) . . ?
C13 C12 C11 119.6(3) . . ?
C16 C12 C11 121.6(3) . . ?
C16 C12 C13 118.8(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 118.0 . . ?
N4 C14 C13 124.0(3) . . ?
N4 C14 H14 118.0 . . ?
C16 C15 H15 118.4 . . ?
N4 C15 H15 118.4 . . ?
N4 C15 C16 123.1(3) . . ?
C12 C16 C15 118.7(3) . . ?
C12 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
Cl2 C17 H17 107.8 . . ?
Cl2 C17 Cl5 111.0(3) . . ?
Cl4 C17 H17 107.8 . . ?
Cl4 C17 Cl2 112.1(3) . . ?
Cl4 C17 Cl5 110.1(3) . . ?
Cl5 C17 H17 107.8 . . ?
N2 Cd1 N1 68.98(9) . . ?
N2 Cd1 O2 164.87(10) . . ?
N2 Cd1 O4 113.61(10) . . ?
N4 Cd1 N1 140.92(10) 2_455 . ?
N4 Cd1 N2 86.49(10) 2_455 . ?
N4 Cd1 O2 87.10(10) 2_455 . ?
N4 Cd1 O4 87.47(10) 2_455 . ?
N4 Cd1 O6 81.65(11) 2_455 . ?
N4 Cd1 O7 131.55(11) 2_455 . ?
O2 Cd1 N1 108.68(10) . . ?
O2 Cd1 O4 52.38(9) . . ?
O4 Cd1 N1 76.05(9) . . ?
O6 Cd1 N1 131.49(11) . . ?
O6 Cd1 N2 101.37(12) . . ?
O6 Cd1 O2 91.23(12) . . ?
O6 Cd1 O4 142.60(12) . . ?
O7 Cd1 N1 87.19(10) . . ?
O7 Cd1 N2 115.35(11) . . ?
O7 Cd1 O2 78.95(11) . . ?
O7 Cd1 O4 117.20(10) . . ?
O7 Cd1 O6 52.93(10) . . ?
C6 N1 Cd1 126.3(2) . . ?
C7 N1 C6 117.6(3) . . ?
C7 N1 Cd1 115.0(2) . . ?
C10 N2 Cd1 113.6(2) . . ?
C10 N2 N3 106.6(3) . . ?
N3 N2 Cd1 137.7(2) . . ?
C11 N3 N2 105.9(3) . . ?
C14 N4 C15 117.0(3) . . ?
C14 N4 Cd1 123.4(2) . 2_445 ?
C15 N4 Cd1 119.3(2) . 2_445 ?
O2 N5 O4 116.7(3) . . ?
O3 N5 O2 121.6(4) . . ?
O3 N5 O4 121.7(4) . . ?
O5 N6 O6 123.1(4) . . ?
O5 N6 O7 121.8(4) . . ?
O6 N6 O7 115.0(3) . . ?
N5 O2 Cd1 96.8(2) . . ?
N5 O4 Cd1 94.1(2) . . ?
C10 O1 C11 102.4(3) . . ?
N6 O6 Cd1 95.9(2) . . ?
N6 O7 Cd1 95.9(2) . . ?

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
C1 H1 O7 0.93 2.55 3.310(5) 139.7 .
C13 H13 O3 0.93 2.54 3.434(5) 160.8 4_575
C15 H15 N3 0.93 2.47 3.171(5) 131.9 2_445
C16 H16 O4 0.93 2.54 3.448(4) 166.1 3_566
C17 H17 O2 0.98 2.27 3.169(6) 152.7 3_676

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 1.4(6) . . . . ?
C1 C6 N1 C7 175.5(3) . . . . ?
C1 C6 N1 Cd1 -17.4(4) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C1 C6 N1 -179.5(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -2.5(6) . . . . ?
C3 C4 C5 C9 176.7(4) . . . . ?
C4 C5 C6 C1 2.8(5) . . . . ?
C4 C5 C6 N1 -178.7(3) . . . . ?
C4 C5 C9 C8 -179.0(4) . . . . ?
C5 C6 N1 C7 -3.0(5) . . . . ?
C5 C6 N1 Cd1 164.0(2) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
C6 C5 C9 C8 0.1(5) . . . . ?
C7 C8 C9 C5 -1.3(5) . . . . ?
C7 C10 N2 Cd1 -13.1(4) . . . . ?
C7 C10 N2 N3 -179.6(3) . . . . ?
C7 C10 O1 C11 179.6(3) . . . . ?
C8 C7 C10 N2 179.6(3) . . . . ?
C8 C7 C10 O1 0.4(5) . . . . ?
C8 C7 N1 C6 1.8(5) . . . . ?
C8 C7 N1 Cd1 -166.6(3) . . . . ?
C9 C5 C6 C1 -176.5(3) . . . . ?
C9 C5 C6 N1 2.1(5) . . . . ?
C10 C7 C8 C9 179.7(3) . . . . ?
C10 C7 N1 C6 -177.7(3) . . . . ?
C10 C7 N1 Cd1 13.9(4) . . . . ?
C10 N2 N3 C11 0.3(4) . . . . ?
C11 C12 C13 C14 -177.8(3) . . . . ?
C11 C12 C16 C15 176.7(3) . . . . ?
C12 C11 N3 N2 177.8(3) . . . . ?
C12 C11 O1 C10 -178.2(3) . . . . ?
C12 C13 C14 N4 1.8(6) . . . . ?
C13 C12 C16 C15 -0.4(5) . . . . ?
C13 C14 N4 C15 -1.6(6) . . . . ?
C13 C14 N4 Cd1 171.8(3) . . . 2_445 ?
C16 C12 C13 C14 -0.7(6) . . . . ?
C16 C15 N4 C14 0.4(6) . . . . ?
C16 C15 N4 Cd1 -173.3(3) . . . 2_445 ?
Cd1 N2 N3 C11 -161.2(3) . . . . ?
N1 C7 C8 C9 0.3(5) . . . . ?
N1 C7 C10 N2 -0.9(5) . . . . ?
N1 C7 C10 O1 179.9(3) . . . . ?
N1 Cd1 N2 C10 13.6(2) . . . . ?
N1 Cd1 N2 N3 174.2(4) . . . . ?
N1 Cd1 O2 N5 -52.6(2) . . . . ?
N1 Cd1 O4 N5 125.7(2) . . . . ?
N1 Cd1 O6 N6 -44.7(3) . . . . ?
N1 Cd1 O7 N6 153.6(3) . . . . ?
N2 C10 O1 C11 0.3(4) . . . . ?
N2 Cd1 N1 C6 177.7(3) . . . . ?
N2 Cd1 N1 C7 -15.0(2) . . . . ?
N2 Cd1 O2 N5 25.8(5) . . . . ?
N2 Cd1 O4 N5 -175.11(19) . . . . ?
N2 Cd1 O6 N6 -116.6(3) . . . . ?
N2 Cd1 O7 N6 88.5(3) . . . . ?
N3 C11 C12 C13 6.6(6) . . . . ?
N3 C11 C12 C16 -170.4(4) . . . . ?
N3 C11 O1 C10 -0.1(4) . . . . ?
N4 C15 C16 C12 0.6(6) . . . . ?
N4 Cd1 N1 C6 -127.5(3) 2_455 . . . ?
N4 Cd1 N1 C7 39.8(3) 2_455 . . . ?
N4 Cd1 N2 C10 -135.3(3) 2_455 . . . ?
N4 Cd1 N2 N3 25.3(3) 2_455 . . . ?
N4 Cd1 O2 N5 90.8(2) 2_455 . . . ?
N4 Cd1 O4 N5 -90.1(2) 2_455 . . . ?
N4 Cd1 O6 N6 158.7(3) 2_455 . . . ?
N4 Cd1 O7 N6 -20.8(3) 2_455 . . . ?
O2 Cd1 N1 C6 -18.2(3) . . . . ?
O2 Cd1 N1 C7 149.1(2) . . . . ?
O2 Cd1 N2 C10 -70.3(5) . . . . ?
O2 Cd1 N2 N3 90.4(5) . . . . ?
O2 Cd1 O4 N5 -1.77(19) . . . . ?
O2 Cd1 O6 N6 71.8(3) . . . . ?
O2 Cd1 O7 N6 -96.8(3) . . . . ?
O2 N5 O4 Cd1 3.0(3) . . . . ?
O3 N5 O2 Cd1 176.5(3) . . . . ?
O3 N5 O4 Cd1 -176.6(3) . . . . ?
O4 Cd1 N1 C6 -59.7(3) . . . . ?
O4 Cd1 N1 C7 107.6(2) . . . . ?
O4 Cd1 N2 C10 -49.6(3) . . . . ?
O4 Cd1 N2 N3 111.0(3) . . . . ?
O4 Cd1 O2 N5 1.79(19) . . . . ?
O4 Cd1 O6 N6 84.1(3) . . . . ?
O4 Cd1 O7 N6 -133.7(2) . . . . ?
O4 N5 O2 Cd1 -3.1(3) . . . . ?
O1 C10 N2 Cd1 166.2(2) . . . . ?
O1 C10 N2 N3 -0.3(4) . . . . ?
O1 C11 C12 C13 -175.6(3) . . . . ?
O1 C11 C12 C16 7.4(5) . . . . ?
O1 C11 N3 N2 -0.1(4) . . . . ?
O5 N6 O6 Cd1 -177.2(4) . . . . ?
O5 N6 O7 Cd1 177.2(4) . . . . ?
O6 Cd1 N1 C6 91.1(3) . . . . ?
O6 Cd1 N1 C7 -101.6(3) . . . . ?
O6 Cd1 N2 C10 143.9(2) . . . . ?
O6 Cd1 N2 N3 -55.5(3) . . . . ?
O6 Cd1 O2 N5 172.4(2) . . . . ?
O6 Cd1 O4 N5 -17.3(3) . . . . ?
O6 Cd1 O7 N6 3.3(2) . . . . ?
O6 N6 O7 Cd1 -5.6(4) . . . . ?
O7 Cd1 N1 C6 59.2(3) . . . . ?
O7 Cd1 N1 C7 -133.5(2) . . . . ?
O7 Cd1 N2 C10 89.7(3) . . . . ?
O7 Cd1 N2 N3 -109.6(3) . . . . ?
O7 Cd1 O2 N5 -135.8(2) . . . . ?
O7 Cd1 O4 N5 46.3(2) . . . . ?
O7 Cd1 O6 N6 -3.3(2) . . . . ?
O7 N6 O6 Cd1 5.5(4) . . . . ?

_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_exp_210
_database_code_depnum_ccdc_archive 'CCDC 1564323'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H10 Cd N6 O7'
_chemical_formula_sum            'C16 H10 Cd N6 O7'
_chemical_formula_weight         510.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cd1'
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'
Cd Cd -0.8075 1.2024 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   17.3051(5)
_cell_length_b                   8.1682(2)
_cell_length_c                   12.9742(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.332(3)
_cell_angle_gamma                90.00
_cell_volume                     1740.85(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4931
_cell_measurement_temperature    288.88(16)
_cell_measurement_theta_max      28.0370
_cell_measurement_theta_min      3.5120
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10759
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      288.88(16)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   58.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00    0.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -37.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -57.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   57.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   77.0000  150.0000 69
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0273622000
_diffrn_orient_matrix_UB_12      0.0043868000
_diffrn_orient_matrix_UB_13      0.0304566000
_diffrn_orient_matrix_UB_21      0.0295945000
_diffrn_orient_matrix_UB_22      -0.0167691000
_diffrn_orient_matrix_UB_23      0.0461509000
_diffrn_orient_matrix_UB_31      0.0154803000
_diffrn_orient_matrix_UB_32      0.0398112000
_diffrn_orient_matrix_UB_33      0.0161016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5
_diffrn_standards_number         23865
_reflns_number_gt                2989
_reflns_number_total             3556
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0217P)²+0.2070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
C1 C 0.40944(17) 0.6686(3) 0.4222(2) 0.0267(7) Uani 1 d . . .
C2 C 0.43718(19) 0.7703(4) 0.5139(3) 0.0349(8) Uani 1 d . . .
H2 H 0.4012 0.8066 0.5492 0.042 Uiso 1 calc . . R
C3 C 0.5172(2) 0.8157(4) 0.5510(3) 0.0413(9) Uani 1 d . . .
H3 H 0.5354 0.8817 0.6123 0.050 Uiso 1 calc . . R
C4 C 0.57229(19) 0.7645(4) 0.4980(3) 0.0424(9) Uani 1 d . . .
H4 H 0.6264 0.7979 0.5236 0.051 Uiso 1 calc . . R
C5 C 0.54670(18) 0.6666(4) 0.4100(3) 0.0403(9) Uani 1 d . . .
H5 H 0.5837 0.6325 0.3757 0.048 Uiso 1 calc . . R
C6 C 0.46462(17) 0.6149(4) 0.3688(2) 0.0295(7) Uani 1 d . . .
C7 C 0.43551(18) 0.5086(4) 0.2793(3) 0.0348(8) Uani 1 d . . .
H7 H 0.4709 0.4695 0.2440 0.042 Uiso 1 calc . . R
C8 C 0.35590(18) 0.4630(4) 0.2443(2) 0.0323(7) Uani 1 d . . .
H8 H 0.3360 0.3924 0.1857 0.039 Uiso 1 calc . . R
C9 C 0.30524(17) 0.5258(3) 0.2996(2) 0.0252(7) Uani 1 d . . .
C10 C 0.21782(17) 0.4908(3) 0.2638(2) 0.0252(7) Uani 1 d . . .
C11 C 0.10285(16) 0.3997(4) 0.1710(2) 0.0259(7) Uani 1 d . . .
C12 C 0.04261(17) 0.3137(3) 0.0834(2) 0.0258(7) Uani 1 d . . .
C13 C -0.03584(17) 0.3030(4) 0.0889(2) 0.0298(7) Uani 1 d . . .
H13 H -0.0463 0.3473 0.1492 0.036 Uiso 1 calc . . R
C14 C -0.08011(19) 0.1696(4) -0.0735(2) 0.0339(8) Uani 1 d . . .
H14 H -0.1220 0.1208 -0.1282 0.041 Uiso 1 calc . . R
C15 C -0.0040(2) 0.1739(4) -0.0844(3) 0.0379(8) Uani 1 d . . .
H15 H 0.0050 0.1283 -0.1453 0.045 Uiso 1 calc . . R
C16 C 0.05950(19) 0.2462(4) -0.0047(3) 0.0334(7) Uani 1 d . . .
H16 H 0.1118 0.2493 -0.0103 0.040 Uiso 1 calc . . R
Cd1 Cd 0.224645(12) 0.70486(3) 0.461007(17) 0.02717(9) Uani 1 d . . .
N1 N 0.32885(13) 0.6234(3) 0.38594(18) 0.0243(5) Uani 1 d . . .
N2 N 0.16662(14) 0.5396(3) 0.31037(19) 0.0277(6) Uani 1 d . . .
N3 N 0.09042(14) 0.4813(3) 0.2496(2) 0.0301(6) Uani 1 d . . .
N4 N 0.29260(16) 0.5390(4) 0.6588(2) 0.0424(7) Uani 1 d . . .
N5 N 0.21055(16) 1.0336(3) 0.3874(2) 0.0372(7) Uani 1 d . . .
N6 N -0.09715(14) 0.2327(3) 0.0125(2) 0.0286(6) Uani 1 d . . .
O1 O 0.18237(11) 0.4006(2) 0.17399(15) 0.0276(5) Uani 1 d . . .
O2 O 0.25223(16) 0.4561(3) 0.5786(2) 0.0580(7) Uani 1 d . . .
O3 O 0.29367(16) 0.6922(3) 0.64506(19) 0.0531(7) Uani 1 d . . .
O4 O 0.32981(17) 0.4775(4) 0.7452(2) 0.0743(9) Uani 1 d . . .
O5 O 0.25416(15) 0.9841(3) 0.48027(18) 0.0482(6) Uani 1 d . . .
O6 O 0.17358(14) 0.9257(3) 0.32113(18) 0.0489(6) Uani 1 d . . .
O7 O 0.20546(19) 1.1786(3) 0.3652(2) 0.0661(8) Uani 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 1.405(4) . ?
C1 C6 1.415(4) . ?
C1 N1 1.375(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.349(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.416(4) . ?
C6 C7 1.410(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.360(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(4) . ?
C9 C10 1.464(4) . ?
C9 N1 1.331(3) . ?
C10 N2 1.283(4) . ?
C10 O1 1.352(3) . ?
C11 C12 1.458(4) . ?
C11 N3 1.291(4) . ?
C11 O1 1.364(3) . ?
C12 C13 1.384(4) . ?
C12 C16 1.381(4) . ?
C13 H13 0.9300 . ?
C13 N6 1.333(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C14 N6 1.343(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9300 . ?
Cd1 N1 2.397(2) . ?
Cd1 N2 2.327(2) . ?
Cd1 N6 2.348(2) 2 ?
Cd1 O2 2.495(2) . ?
Cd1 O3 2.312(2) . ?
Cd1 O5 2.333(2) . ?
Cd1 O6 2.514(2) . ?
N2 N3 1.391(3) . ?
N4 O2 1.253(3) . ?
N4 O3 1.266(3) . ?
N4 O4 1.213(3) . ?
N5 O5 1.270(3) . ?
N5 O6 1.257(3) . ?
N5 O7 1.216(3) . ?
N6 Cd1 2.348(2) 2_545 ?

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 119.6(3) . . ?
N1 C1 C2 119.2(3) . . ?
N1 C1 C6 121.1(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.3(3) . . ?
C7 C6 C1 118.2(3) . . ?
C7 C6 C5 123.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.6(3) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 C10 121.3(3) . . ?
N1 C9 C8 125.3(3) . . ?
N1 C9 C10 113.4(3) . . ?
N2 C10 C9 126.0(3) . . ?
N2 C10 O1 112.5(2) . . ?
O1 C10 C9 121.5(3) . . ?
N3 C11 C12 127.4(3) . . ?
N3 C11 O1 113.0(2) . . ?
O1 C11 C12 119.5(3) . . ?
C13 C12 C11 117.5(3) . . ?
C16 C12 C11 123.5(3) . . ?
C16 C12 C13 118.9(3) . . ?
C12 C13 H13 118.2 . . ?
N6 C13 C12 123.6(3) . . ?
N6 C13 H13 118.2 . . ?
C15 C14 H14 118.5 . . ?
N6 C14 H14 118.5 . . ?
N6 C14 C15 123.1(3) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C12 C16 C15 117.7(3) . . ?
C12 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
N1 Cd1 O2 89.93(8) . . ?
N1 Cd1 O6 92.55(8) . . ?
N2 Cd1 N1 71.27(8) . . ?
N2 Cd1 N6 90.10(8) . 2 ?
N2 Cd1 O2 89.44(8) . . ?
N2 Cd1 O5 132.76(8) . . ?
N2 Cd1 O6 81.32(8) . . ?
N6 Cd1 N1 161.37(8) 2 . ?
N6 Cd1 O2 89.84(9) 2 . ?
N6 Cd1 O6 84.43(8) 2 . ?
O2 Cd1 O6 169.10(8) . . ?
O3 Cd1 N1 101.36(9) . . ?
O3 Cd1 N2 141.99(8) . . ?
O3 Cd1 N6 93.29(9) . 2 ?
O3 Cd1 O2 52.76(8) . . ?
O3 Cd1 O5 84.74(8) . . ?
O3 Cd1 O6 136.69(8) . . ?
O5 Cd1 N1 98.49(8) . . ?
O5 Cd1 N6 94.23(9) . 2 ?
O5 Cd1 O2 137.48(8) . . ?
O5 Cd1 O6 52.51(7) . . ?
C1 N1 Cd1 126.71(19) . . ?
C9 N1 C1 117.3(3) . . ?
C9 N1 Cd1 115.95(18) . . ?
C10 N2 Cd1 113.35(18) . . ?
C10 N2 N3 107.4(2) . . ?
N3 N2 Cd1 139.19(19) . . ?
C11 N3 N2 105.1(2) . . ?
O2 N4 O3 116.5(3) . . ?
O4 N4 O2 122.7(3) . . ?
O4 N4 O3 120.8(3) . . ?
O6 N5 O5 116.7(3) . . ?
O7 N5 O5 120.8(3) . . ?
O7 N5 O6 122.5(3) . . ?
C13 N6 C14 116.8(3) . . ?
C13 N6 Cd1 119.9(2) . 2_545 ?
C14 N6 Cd1 123.10(19) . 2_545 ?
C10 O1 C11 102.0(2) . . ?
N4 O2 Cd1 90.99(19) . . ?
N4 O3 Cd1 99.41(19) . . ?
N5 O5 Cd1 99.48(18) . . ?
N5 O6 Cd1 91.21(17) . . ?

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 1.0(5) . . . . ?
C1 C6 C7 C8 1.6(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C2 C1 C6 C7 177.9(3) . . . . ?
C2 C1 N1 C9 -179.4(3) . . . . ?
C2 C1 N1 Cd1 1.4(4) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C4 C5 C6 C7 -177.9(3) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C6 C1 N1 C9 0.8(4) . . . . ?
C6 C1 N1 Cd1 -178.43(19) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C8 C9 C10 176.5(3) . . . . ?
C7 C8 C9 N1 -2.0(5) . . . . ?
C8 C9 C10 N2 178.4(3) . . . . ?
C8 C9 C10 O1 -2.2(4) . . . . ?
C8 C9 N1 C1 1.4(4) . . . . ?
C8 C9 N1 Cd1 -179.3(2) . . . . ?
C9 C10 N2 Cd1 2.1(4) . . . . ?
C9 C10 N2 N3 179.2(3) . . . . ?
C9 C10 O1 C11 -179.7(3) . . . . ?
C10 C9 N1 C1 -177.2(2) . . . . ?
C10 C9 N1 Cd1 2.1(3) . . . . ?
C10 N2 N3 C11 0.6(3) . . . . ?
C11 C12 C13 N6 177.7(3) . . . . ?
C11 C12 C16 C15 -177.4(3) . . . . ?
C12 C11 N3 N2 -179.7(3) . . . . ?
C12 C11 O1 C10 179.6(3) . . . . ?
C12 C13 N6 C14 0.1(5) . . . . ?
C12 C13 N6 Cd1 175.2(2) . . . 2_545 ?
C13 C12 C16 C15 1.3(5) . . . . ?
C14 C15 C16 C12 -0.7(5) . . . . ?
C15 C14 N6 C13 0.6(5) . . . . ?
C15 C14 N6 Cd1 -174.4(2) . . . 2_545 ?
C16 C12 C13 N6 -1.0(5) . . . . ?
Cd1 N2 N3 C11 176.6(2) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
N1 C1 C6 C5 179.7(3) . . . . ?
N1 C1 C6 C7 -2.2(4) . . . . ?
N1 C9 C10 N2 -2.9(4) . . . . ?
N1 C9 C10 O1 176.5(2) . . . . ?
N1 Cd1 N2 C10 -0.56(19) . . . . ?
N1 Cd1 N2 N3 -176.4(3) . . . . ?
N1 Cd1 O2 N4 101.12(19) . . . . ?
N1 Cd1 O3 N4 -77.8(2) . . . . ?
N1 Cd1 O5 N5 88.66(19) . . . . ?
N1 Cd1 O6 N5 -100.71(17) . . . . ?
N2 C10 O1 C11 -0.1(3) . . . . ?
N2 Cd1 N1 C1 178.3(2) . . . . ?
N2 Cd1 N1 C9 -0.93(19) . . . . ?
N2 Cd1 O2 N4 172.38(19) . . . . ?
N2 Cd1 O3 N4 -3.8(3) . . . . ?
N2 Cd1 O5 N5 16.4(2) . . . . ?
N2 Cd1 O6 N5 -171.32(18) . . . . ?
N3 C11 C12 C13 -6.9(5) . . . . ?
N3 C11 C12 C16 171.8(3) . . . . ?
N3 C11 O1 C10 0.5(3) . . . . ?
N6 C14 C15 C16 -0.3(5) . . . . ?
N6 Cd1 N1 C1 178.4(2) 2 . . . ?
N6 Cd1 N1 C9 -0.8(4) 2 . . . ?
N6 Cd1 N2 C10 179.5(2) 2 . . . ?
N6 Cd1 N2 N3 3.7(3) 2 . . . ?
N6 Cd1 O2 N4 -97.51(19) 2 . . . ?
N6 Cd1 O3 N4 90.6(2) 2 . . . ?
N6 Cd1 O5 N5 -77.69(19) 2 . . . ?
N6 Cd1 O6 N5 97.72(18) 2 . . . ?
O1 C10 N2 Cd1 -177.44(17) . . . . ?
O1 C10 N2 N3 -0.3(3) . . . . ?
O1 C11 C12 C13 174.2(2) . . . . ?
O1 C11 C12 C16 -7.1(4) . . . . ?
O1 C11 N3 N2 -0.7(3) . . . . ?
O2 Cd1 N1 C1 -92.3(2) . . . . ?
O2 Cd1 N1 C9 88.5(2) . . . . ?
O2 Cd1 N2 C10 -90.7(2) . . . . ?
O2 Cd1 N2 N3 93.5(3) . . . . ?
O2 Cd1 O3 N4 3.27(18) . . . . ?
O2 Cd1 O5 N5 -172.09(17) . . . . ?
O2 Cd1 O6 N5 156.3(4) . . . . ?
O2 N4 O3 Cd1 -5.8(3) . . . . ?
O3 Cd1 N1 C1 -40.4(2) . . . . ?
O3 Cd1 N1 C9 140.37(19) . . . . ?
O3 Cd1 N2 C10 -85.0(2) . . . . ?
O3 Cd1 N2 N3 99.1(3) . . . . ?
O3 Cd1 O2 N4 -3.26(18) . . . . ?
O3 Cd1 O5 N5 -170.61(19) . . . . ?
O3 Cd1 O6 N5 8.8(2) . . . . ?
O3 N4 O2 Cd1 5.3(3) . . . . ?
O4 N4 O2 Cd1 -173.9(3) . . . . ?
O4 N4 O3 Cd1 173.4(3) . . . . ?
O5 Cd1 N1 C1 45.9(2) . . . . ?
O5 Cd1 N1 C9 -133.33(19) . . . . ?
O5 Cd1 N2 C10 83.6(2) . . . . ?
O5 Cd1 N2 N3 -92.2(3) . . . . ?
O5 Cd1 O2 N4 -1.4(3) . . . . ?
O5 Cd1 O3 N4 -175.5(2) . . . . ?
O5 Cd1 O6 N5 -1.97(16) . . . . ?
O5 N5 O6 Cd1 3.2(3) . . . . ?
O6 Cd1 N1 C1 98.4(2) . . . . ?
O6 Cd1 N1 C9 -80.9(2) . . . . ?
O6 Cd1 N2 C10 95.1(2) . . . . ?
O6 Cd1 N2 N3 -80.7(3) . . . . ?
O6 Cd1 O2 N4 -155.7(4) . . . . ?
O6 Cd1 O3 N4 175.94(16) . . . . ?
O6 Cd1 O5 N5 1.98(16) . . . . ?
O6 N5 O5 Cd1 -3.5(3) . . . . ?
O7 N5 O5 Cd1 176.4(3) . . . . ?
O7 N5 O6 Cd1 -176.7(3) . . . . ?

_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_exp_165
_database_code_depnum_ccdc_archive 'CCDC 1564324'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_audit_creation_date             2017-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H20 Cu N8 O2, 2(Cl O4)'
_chemical_formula_sum            'C32 H20 Cl2 Cu N8 O10'
_chemical_formula_weight         811.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cu1 Cl1'
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'
Cl Cl 0.1484 0.1585 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x+2/3, y+1/3, z+1/3'
5 '-y+2/3, x-y+1/3, z+1/3'
6 '-x+y+2/3, -x+1/3, z+1/3'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-x, -y, -z'
11 'y, -x+y, -z'
12 'x-y, x, -z'
13 '-x+2/3, -y+1/3, -z+1/3'
14 'y+2/3, -x+y+1/3, -z+1/3'
15 'x-y+2/3, x+1/3, -z+1/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   30.6123(10)
_cell_length_b                   30.6123(10)
_cell_length_c                   29.4707(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     23917.4(15)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    8446
_cell_measurement_temperature    108(11)
_cell_measurement_theta_max      28.5880
_cell_measurement_theta_min      3.4270
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7398
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32450
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.10
_diffrn_ambient_temperature      108(11)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   83.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   19.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   -1.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -      -18.3450  -57.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   25.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   77.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   94.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000 -120.0000 59
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0032189000
_diffrn_orient_matrix_UB_12      0.0043464000
_diffrn_orient_matrix_UB_13      0.0237207000
_diffrn_orient_matrix_UB_21      -0.0262240000
_diffrn_orient_matrix_UB_22      -0.0165314000
_diffrn_orient_matrix_UB_23      0.0033046000
_diffrn_orient_matrix_UB_31      0.0043526000
_diffrn_orient_matrix_UB_32      -0.0205688000
_diffrn_orient_matrix_UB_33      0.0023235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7317
_reflns_number_total             10855
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1114
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1788P)²+198.2837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3184
_refine_ls_wR_factor_ref         0.3363
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29),
  C32(H32), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.0644(3) 0.5964(2) 0.6097(2) 0.0425(14) Uani 1 d . . 1 . . .
H1 H 0.0328 0.5851 0.5967 0.26(10) Uiso 1 calc . . 1 R . .
C2 C 0.0818(3) 0.6324(3) 0.6450(2) 0.0548(18) Uani 1 d . . 1 . . .
H2 H 0.0625 0.6466 0.6541 0.12(4) Uiso 1 calc . . 1 R . .
C3 C 0.1292(4) 0.6473(3) 0.6669(3) 0.073(2) Uani 1 d . . 1 . . .
H3 H 0.1394 0.6698 0.6911 0.09(3) Uiso 1 calc . . 1 R . .
C4 C 0.1593(3) 0.6289(3) 0.6528(3) 0.0602(19) Uani 1 d . . 1 . . .
H4 H 0.1897 0.6388 0.6676 0.08(3) Uiso 1 calc . . 1 R . .
C5 C 0.1448(2) 0.5948(2) 0.6158(2) 0.0407(13) Uani 1 d . . 1 . . .
C6 C 0.0954(2) 0.5781(2) 0.59450(19) 0.0359(12) Uani 1 d . . 1 . . .
C7 C 0.11146(19) 0.53001(18) 0.54452(18) 0.0278(11) Uani 1 d . . 1 . . .
C8 C 0.1590(2) 0.5441(2) 0.5634(2) 0.0375(13) Uani 1 d . . 1 . . .
H8 H 0.1790 0.5319 0.5515 0.09(3) Uiso 1 calc . . 1 R . .
C9 C 0.1750(2) 0.5761(2) 0.5997(2) 0.0422(14) Uani 1 d . . 1 . . .
H9 H 0.2057 0.5854 0.6135 0.08(3) Uiso 1 calc . . 1 R . .
C10 C 0.09353(19) 0.49652(18) 0.50412(17) 0.0261(10) Uani 1 d . . 1 . . .
C11 C 0.09255(19) 0.4516(2) 0.45072(17) 0.0290(11) Uani 1 d . . 1 . . .
C12 C 0.11042(18) 0.42570(19) 0.42285(17) 0.0263(10) Uani 1 d . . 1 . . .
C13 C 0.0928(2) 0.4114(2) 0.37771(18) 0.0312(11) Uani 1 d . . 1 . . .
H13 H 0.0692 0.4188 0.3654 0.08(3) Uiso 1 calc . . 1 R . .
C14 C 0.1115(2) 0.3862(2) 0.3524(2) 0.0357(12) Uani 1 d . . 1 . . .
H14 H 0.1015 0.3784 0.3223 0.029(15) Uiso 1 calc . . 1 R . .
C15 C 0.1604(2) 0.3868(2) 0.41230(19) 0.0351(12) Uani 1 d . . 1 . . .
H15 H 0.1837 0.3786 0.4237 0.08(3) Uiso 1 calc . . 1 R . .
C16 C 0.1456(2) 0.4122(2) 0.4393(2) 0.0354(12) Uani 1 d . . 1 . . .
H16 H 0.1583 0.4209 0.4686 0.12(4) Uiso 1 calc . . 1 R . .
C17 C 0.1896(2) 0.4167(2) 0.2281(2) 0.0382(13) Uani 1 d . . 1 . . .
C18 C 0.1409(2) 0.3814(3) 0.2112(2) 0.0439(14) Uani 1 d . . 1 . . .
H18 H 0.1205 0.3512 0.2263 0.39(16) Uiso 1 calc . . 1 R . .
C19 C 0.1248(3) 0.3932(3) 0.1712(2) 0.0530(17) Uani 1 d . . 1 . . .
H19 H 0.0933 0.3704 0.1593 0.10(3) Uiso 1 calc . . 1 R . .
C20 C 0.1553(3) 0.4392(3) 0.1487(3) 0.0574(18) Uani 1 d . . 1 . . .
H20 H 0.1436 0.4471 0.1226 0.08(3) Uiso 1 calc . . 1 R . .
C21 C 0.2022(4) 0.4723(3) 0.1650(3) 0.069(2) Uani 1 d . . 1 . . .
H21 H 0.2225 0.5024 0.1499 0.13(5) Uiso 1 calc . . 1 R . .
C22 C 0.2199(3) 0.4606(3) 0.2051(2) 0.0472(15) Uani 1 d . . 1 . . .
C23 C 0.2688(3) 0.4956(3) 0.2201(3) 0.064(2) Uani 1 d . . 1 . . .
H23 H 0.2893 0.5256 0.2048 0.13(5) Uiso 1 calc . . 1 R . .
C24 C 0.2847(3) 0.4818(3) 0.2606(2) 0.0493(16) Uani 1 d . . 1 . . .
H24 H 0.3166 0.5028 0.2727 0.31(12) Uiso 1 calc . . 1 R . .
C25 C 0.2518(2) 0.4368(2) 0.28121(18) 0.0352(12) Uani 1 d . . 1 . . .
C26 C 0.2657(2) 0.4211(2) 0.3229(2) 0.0364(12) Uani 1 d . . 1 . . .
C27 C 0.3100(2) 0.4214(2) 0.37790(19) 0.0348(12) Uani 1 d . . 1 . . .
C28 C 0.3560(2) 0.4395(2) 0.4064(2) 0.0368(13) Uani 1 d . . 1 . . .
Cl1 Cl 0.04940(6) 0.36389(6) 0.05896(5) 0.0441(4) Uani 1 d . . 1 . . .
Cl2 Cl 0.06445(14) 0.91070(14) 0.76840(13) 0.1073(10) Uani 1 d . . 1 . . .
Cu1 Cu 0.0000 0.5000 0.5000 0.0255(3) Uani 1 d . . 2 S T P
Cu2 Cu 0.1667 0.3333 0.3333 0.0369(3) Uani 1 d . . 2 S T P
N1 N 0.05075(15) 0.45290(15) 0.44689(14) 0.0256(9) Uani 1 d . . 1 . . .
N2 N 0.05282(16) 0.48285(15) 0.48298(14) 0.0271(9) Uani 1 d . . 1 . . .
N3 N 0.07977(17) 0.54533(16) 0.55861(15) 0.0297(9) Uani 1 d . . 1 . . .
N4 N 0.14367(18) 0.37256(19) 0.36974(17) 0.0369(11) Uani 1 d . . 1 . . .
N5 N 0.23760(17) 0.38227(19) 0.34862(16) 0.0353(11) Uani 1 d . . 1 . . .
N6 N 0.26674(18) 0.38379(19) 0.38513(16) 0.0368(11) Uani 1 d . . 1 . . .
N7 N 0.20558(18) 0.4043(2) 0.26780(16) 0.0374(11) Uani 1 d . . 1 . . .
O1 O 0.12076(13) 0.47886(14) 0.48639(12) 0.0300(8) Uani 1 d . . 1 . . .
O2 O 0.31296(14) 0.44763(15) 0.33884(13) 0.0354(9) Uani 1 d . . 1 . . .
O3 O 0.0221(2) 0.32107(19) 0.08801(18) 0.0635(14) Uani 1 d . . 1 . . .
O4 O 0.04706(18) 0.40579(17) 0.07701(17) 0.0521(12) Uani 1 d . . 1 . . .
O5 O 0.02756(18) 0.35217(18) 0.01357(16) 0.0504(11) Uani 1 d . . 1 . . .
O6 O 0.1024(2) 0.3769(2) 0.05535(18) 0.0636(14) Uani 1 d . . 1 . . .
O7 O 0.0651(4) 0.8837(5) 0.8030(3) 0.149(4) Uani 1 d . . 1 . . .
O8 O 0.0568(6) 0.9512(5) 0.7805(6) 0.205(6) Uani 1 d . . 1 . . .
O9 O 0.0247(4) 0.8783(4) 0.7337(4) 0.148(4) Uani 1 d . . 1 . . .
O10 O 0.1117(4) 0.9311(3) 0.7478(3) 0.112(3) Uani 1 d . . 1 . . .
C29 C 0.4027(2) 0.4678(2) 0.38791(18) 0.0329(12) Uani 1 d . . 1 . . .
H29 H 0.4064 0.4758 0.3572 0.27(10) Uiso 1 calc . . 1 R . .
C32 C 0.3507(2) 0.4257(2) 0.4512(2) 0.0421(14) Uani 1 d . . 1 . . .
H32 H 0.3189 0.4059 0.4639 0.06(2) Uiso 1 calc . . 1 R . .
C30 C 0.44492(19) 0.4847(2) 0.41591(18) 0.0288(11) Uani 1 d . . 1 . . .
H30 H 0.4770 0.5048 0.4039 0.06(2) Uiso 1 calc . . 1 R . .
C31 C 0.3939(2) 0.4419(2) 0.47707(19) 0.0331(12) Uani 1 d . . 1 . . .
H31 H 0.3910 0.4315 0.5071 0.22(8) Uiso 1 calc . . 1 R . .
N8 N 0.43941(15) 0.47193(15) 0.45991(14) 0.0246(9) Uani 1 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 H1 0.9300 . ?
C1 C2 1.412(9) . ?
C1 C6 1.396(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.440(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(9) . ?
C5 C6 1.474(8) . ?
C5 C9 1.391(9) . ?
C6 N3 1.369(7) . ?
C7 C8 1.410(8) . ?
C7 C10 1.486(7) . ?
C7 N3 1.337(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(8) . ?
C9 H9 0.9300 . ?
C10 N2 1.263(7) . ?
C10 O1 1.308(6) . ?
C11 C12 1.427(7) . ?
C11 N1 1.305(7) . ?
C11 O1 1.351(6) . ?
C12 C13 1.420(7) . ?
C12 C16 1.419(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(8) . ?
C14 H14 0.9300 . ?
C14 N4 1.348(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.339(8) . ?
C15 N4 1.343(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.424(9) . ?
C17 C22 1.371(9) . ?
C17 N7 1.392(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(10) . ?
C22 C23 1.406(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.429(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(10) . ?
C25 C26 1.457(8) . ?
C25 N7 1.320(8) . ?
C26 N5 1.306(8) . ?
C26 O2 1.341(7) . ?
C27 C28 1.489(7) . ?
C27 N6 1.265(8) . ?
C27 O2 1.380(7) . ?
C28 C29 1.361(8) . ?
C28 C32 1.369(9) . ?
Cl1 O3 1.433(5) . ?
Cl1 O4 1.423(5) . ?
Cl1 O5 1.458(5) . ?
Cl1 O6 1.470(6) . ?
Cl2 O7 1.319(10) . ?
Cl2 O8 1.418(12) . ?
Cl2 O9 1.519(10) . ?
Cl2 O10 1.395(10) . ?
Cu1 N2 1.998(4) 10_566 ?
Cu1 N2 1.998(4) . ?
Cu1 N3 2.736(4) . ?
Cu1 N8 1.995(4) 3_565 ?
Cu1 N8 1.995(4) 12_556 ?
Cu2 N4 1.984(5) . ?
Cu2 N4 1.984(5) 16 ?
Cu2 N5 1.977(5) . ?
Cu2 N5 1.977(5) 16 ?
Cu2 N7 2.698(5) . ?
N1 N2 1.385(6) . ?
N5 N6 1.383(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.398(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.386(8) . ?
C30 H30 0.9300 . ?
C30 N8 1.340(7) . ?
C31 H31 0.9300 . ?
C31 N8 1.326(7) . ?
N8 Cu1 1.995(4) 2_665 ?

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 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.9(6) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(7) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(7) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.3(6) . . ?
C9 C5 C4 122.5(6) . . ?
C9 C5 C6 119.3(5) . . ?
C1 C6 C5 120.7(5) . . ?
N3 C6 C1 118.9(5) . . ?
N3 C6 C5 120.4(5) . . ?
C8 C7 C10 119.8(5) . . ?
N3 C7 C8 126.1(5) . . ?
N3 C7 C10 114.1(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.3(5) . . ?
C9 C8 H8 120.9 . . ?
C5 C9 H9 120.3 . . ?
C8 C9 C5 119.3(6) . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C7 125.9(5) . . ?
N2 C10 O1 113.1(4) . . ?
O1 C10 C7 120.9(5) . . ?
N1 C11 C12 128.4(5) . . ?
N1 C11 O1 112.5(4) . . ?
O1 C11 C12 119.1(5) . . ?
C13 C12 C11 121.2(5) . . ?
C16 C12 C11 121.5(5) . . ?
C16 C12 C13 117.2(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(5) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 118.8 . . ?
N4 C14 C13 122.4(5) . . ?
N4 C14 H14 118.8 . . ?
C16 C15 H15 118.0 . . ?
C16 C15 N4 124.0(5) . . ?
N4 C15 H15 118.0 . . ?
C12 C16 H16 120.3 . . ?
C15 C16 C12 119.5(5) . . ?
C15 C16 H16 120.3 . . ?
C22 C17 C18 120.7(6) . . ?
C22 C17 N7 121.6(6) . . ?
N7 C17 C18 117.7(6) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.1(6) . . ?
C19 C18 H18 120.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.1(8) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.1(7) . . ?
C17 C22 C23 122.1(6) . . ?
C23 C22 C21 117.8(7) . . ?
C22 C23 H23 122.3 . . ?
C22 C23 C24 115.3(7) . . ?
C24 C23 H23 122.3 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.5(6) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 121.0(5) . . ?
N7 C25 C24 126.5(5) . . ?
N7 C25 C26 112.5(5) . . ?
N5 C26 C25 128.5(5) . . ?
N5 C26 O2 111.6(5) . . ?
O2 C26 C25 120.0(5) . . ?
N6 C27 C28 127.5(5) . . ?
N6 C27 O2 113.8(5) . . ?
O2 C27 C28 118.7(5) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 C32 120.5(5) . . ?
C32 C28 C27 119.0(5) . . ?
O3 Cl1 O5 109.7(3) . . ?
O3 Cl1 O6 110.5(3) . . ?
O4 Cl1 O3 109.4(3) . . ?
O4 Cl1 O5 110.0(3) . . ?
O4 Cl1 O6 109.3(3) . . ?
O5 Cl1 O6 108.0(3) . . ?
O7 Cl2 O8 114.5(8) . . ?
O7 Cl2 O9 111.7(7) . . ?
O7 Cl2 O10 106.3(7) . . ?
O8 Cl2 O9 108.1(8) . . ?
O10 Cl2 O8 107.8(8) . . ?
O10 Cl2 O9 108.3(6) . . ?
N2 Cu1 N2 180.000(1) . 10_566 ?
N2 Cu1 N3 69.96(15) . . ?
N2 Cu1 N3 110.04(15) 10_566 . ?
N8 Cu1 N2 90.14(17) 3_565 . ?
N8 Cu1 N2 89.86(17) 3_565 10_566 ?
N8 Cu1 N2 89.86(17) 12_556 . ?
N8 Cu1 N2 90.14(17) 12_556 10_566 ?
N8 Cu1 N3 90.09(15) 12_556 . ?
N8 Cu1 N3 89.91(15) 3_565 . ?
N8 Cu1 N8 180.00(19) 3_565 12_556 ?
N4 Cu2 N4 180.0(2) . 16 ?
N4 Cu2 N7 87.30(19) 16 . ?
N4 Cu2 N7 92.70(19) . . ?
N5 Cu2 N4 89.67(19) 16 . ?
N5 Cu2 N4 90.33(19) 16 16 ?
N5 Cu2 N4 90.33(19) . . ?
N5 Cu2 N4 89.66(19) . 16 ?
N5 Cu2 N5 179.996(1) 16 . ?
N5 Cu2 N7 108.81(18) 16 . ?
N5 Cu2 N7 71.19(18) . . ?
C11 N1 N2 103.5(4) . . ?
C10 N2 Cu1 125.7(3) . . ?
C10 N2 N1 108.0(4) . . ?
N1 N2 Cu1 126.3(3) . . ?
C6 N3 Cu1 139.1(4) . . ?
C7 N3 C6 116.7(5) . . ?
C7 N3 Cu1 104.2(3) . . ?
C14 N4 Cu2 121.1(4) . . ?
C15 N4 C14 118.3(5) . . ?
C15 N4 Cu2 120.6(4) . . ?
C26 N5 Cu2 122.1(4) . . ?
C26 N5 N6 107.5(5) . . ?
N6 N5 Cu2 130.4(4) . . ?
C27 N6 N5 105.3(5) . . ?
C17 N7 Cu2 138.3(4) . . ?
C25 N7 C17 115.9(5) . . ?
C25 N7 Cu2 105.5(4) . . ?
C10 O1 C11 102.9(4) . . ?
C26 O2 C27 101.7(4) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C32 H32 120.8 . . ?
C28 C32 C31 118.3(6) . . ?
C31 C32 H32 120.8 . . ?
C29 C30 H30 119.8 . . ?
N8 C30 C29 120.3(5) . . ?
N8 C30 H30 119.8 . . ?
C32 C31 H31 119.3 . . ?
N8 C31 C32 121.5(5) . . ?
N8 C31 H31 119.3 . . ?
C30 N8 Cu1 119.5(3) . 2_665 ?
C31 N8 Cu1 120.0(4) . 2_665 ?
C31 N8 C30 120.4(4) . . ?

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
C29 H29 O6 0.93 2.57 3.353(8) 142.2 15

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 3.1(13) . . . . ?
C1 C6 N3 C7 178.1(5) . . . . ?
C1 C6 N3 Cu1 1.0(9) . . . . ?
C2 C1 C6 C5 1.8(9) . . . . ?
C2 C1 C6 N3 -176.4(6) . . . . ?
C2 C3 C4 C5 0.5(14) . . . . ?
C3 C4 C5 C6 -2.9(11) . . . . ?
C3 C4 C5 C9 178.4(8) . . . . ?
C4 C5 C6 C1 1.7(9) . . . . ?
C4 C5 C6 N3 179.8(6) . . . . ?
C4 C5 C9 C8 -178.9(7) . . . . ?
C5 C6 N3 C7 -0.1(8) . . . . ?
C5 C6 N3 Cu1 -177.1(4) . . . . ?
C6 C1 C2 C3 -4.2(11) . . . . ?
C6 C5 C9 C8 2.4(9) . . . . ?
C7 C8 C9 C5 -1.9(9) . . . . ?
C7 C10 N2 Cu1 -3.1(7) . . . . ?
C7 C10 N2 N1 178.5(4) . . . . ?
C7 C10 O1 C11 -178.9(4) . . . . ?
C8 C7 C10 N2 -177.0(5) . . . . ?
C8 C7 C10 O1 1.6(7) . . . . ?
C8 C7 N3 C6 0.6(8) . . . . ?
C8 C7 N3 Cu1 178.6(5) . . . . ?
C9 C5 C6 C1 -179.5(6) . . . . ?
C9 C5 C6 N3 -1.4(9) . . . . ?
C10 C7 C8 C9 178.1(5) . . . . ?
C10 C7 N3 C6 -177.2(4) . . . . ?
C10 C7 N3 Cu1 0.8(5) . . . . ?
C11 C12 C13 C14 -179.8(5) . . . . ?
C11 C12 C16 C15 178.4(5) . . . . ?
C11 N1 N2 C10 0.4(5) . . . . ?
C11 N1 N2 Cu1 -178.0(3) . . . . ?
C12 C11 N1 N2 179.3(5) . . . . ?
C12 C11 O1 C10 -179.4(5) . . . . ?
C12 C13 C14 N4 3.5(9) . . . . ?
C13 C12 C16 C15 -0.2(8) . . . . ?
C13 C14 N4 C15 -4.2(9) . . . . ?
C13 C14 N4 Cu2 176.7(4) . . . . ?
C16 C12 C13 C14 -1.2(8) . . . . ?
C16 C15 N4 C14 2.7(9) . . . . ?
C16 C15 N4 Cu2 -178.2(5) . . . . ?
C17 C18 C19 C20 -1.1(11) . . . . ?
C17 C22 C23 C24 0.6(11) . . . . ?
C18 C17 C22 C21 2.4(10) . . . . ?
C18 C17 C22 C23 -178.0(7) . . . . ?
C18 C17 N7 C25 176.8(5) . . . . ?
C18 C17 N7 Cu2 -9.2(9) . . . . ?
C18 C19 C20 C21 2.1(12) . . . . ?
C19 C20 C21 C22 -0.8(13) . . . . ?
C20 C21 C22 C17 -1.4(12) . . . . ?
C20 C21 C22 C23 178.9(8) . . . . ?
C21 C22 C23 C24 -179.8(7) . . . . ?
C22 C17 C18 C19 -1.1(10) . . . . ?
C22 C17 N7 C25 -1.6(8) . . . . ?
C22 C17 N7 Cu2 172.4(5) . . . . ?
C22 C23 C24 C25 -0.2(11) . . . . ?
C23 C24 C25 C26 -179.1(6) . . . . ?
C23 C24 C25 N7 -1.1(10) . . . . ?
C24 C25 C26 N5 173.3(6) . . . . ?
C24 C25 C26 O2 -7.8(8) . . . . ?
C24 C25 N7 C17 2.0(9) . . . . ?
C24 C25 N7 Cu2 -173.8(5) . . . . ?
C25 C26 N5 Cu2 1.9(8) . . . . ?
C25 C26 N5 N6 -178.2(5) . . . . ?
C25 C26 O2 C27 179.1(5) . . . . ?
C26 C25 N7 C17 -179.9(5) . . . . ?
C26 C25 N7 Cu2 4.2(5) . . . . ?
C26 N5 N6 C27 -2.7(6) . . . . ?
C27 C28 C29 C30 179.1(5) . . . . ?
C27 C28 C32 C31 178.6(5) . . . . ?
C28 C27 N6 N5 -178.7(5) . . . . ?
C28 C27 O2 C26 -179.7(5) . . . . ?
C28 C29 C30 N8 1.8(8) . . . . ?
C28 C32 C31 N8 3.0(9) . . . . ?
Cu2 N5 N6 C27 177.2(4) . . . . ?
N1 C11 C12 C13 22.0(8) . . . . ?
N1 C11 C12 C16 -156.6(5) . . . . ?
N1 C11 O1 C10 0.3(5) . . . . ?
N2 C10 O1 C11 -0.1(5) . . . . ?
N2 Cu1 N2 C10 3(100) 10_566 . . . ?
N2 Cu1 N2 N1 -179(100) 10_566 . . . ?
N2 Cu1 N3 C6 175.7(6) . . . . ?
N2 Cu1 N3 C6 -4.3(6) 10_566 . . . ?
N2 Cu1 N3 C7 178.4(3) 10_566 . . . ?
N2 Cu1 N3 C7 -1.6(3) . . . . ?
N3 C7 C8 C9 0.4(9) . . . . ?
N3 C7 C10 N2 1.0(7) . . . . ?
N3 C7 C10 O1 179.6(4) . . . . ?
N3 Cu1 N2 C10 2.4(4) . . . . ?
N3 Cu1 N2 N1 -179.5(4) . . . . ?
N4 C15 C16 C12 -0.5(9) . . . . ?
N4 Cu2 N4 C14 133(34) 16 . . . ?
N4 Cu2 N4 C15 -46(34) 16 . . . ?
N4 Cu2 N5 C26 87.9(5) 16 . . . ?
N4 Cu2 N5 C26 -92.1(5) . . . . ?
N4 Cu2 N5 N6 88.0(5) . . . . ?
N4 Cu2 N5 N6 -92.0(5) 16 . . . ?
N4 Cu2 N7 C17 92.1(6) 16 . . . ?
N4 Cu2 N7 C17 -87.9(6) . . . . ?
N4 Cu2 N7 C25 86.5(4) . . . . ?
N4 Cu2 N7 C25 -93.5(4) 16 . . . ?
N5 C26 O2 C27 -1.8(6) . . . . ?
N5 Cu2 N4 C14 129.5(5) . . . . ?
N5 Cu2 N4 C14 -50.5(5) 16 . . . ?
N5 Cu2 N4 C15 -49.6(5) . . . . ?
N5 Cu2 N4 C15 130.4(5) 16 . . . ?
N5 Cu2 N5 C26 88(10) 16 . . . ?
N5 Cu2 N5 N6 -92(10) 16 . . . ?
N5 Cu2 N7 C17 -177.3(6) . . . . ?
N5 Cu2 N7 C17 2.7(6) 16 . . . ?
N5 Cu2 N7 C25 -3.0(3) . . . . ?
N5 Cu2 N7 C25 177.0(3) 16 . . . ?
N6 C27 C28 C29 156.4(6) . . . . ?
N6 C27 C28 C32 -21.3(9) . . . . ?
N6 C27 O2 C26 0.0(6) . . . . ?
N7 C17 C18 C19 -179.5(6) . . . . ?
N7 C17 C22 C21 -179.3(7) . . . . ?
N7 C17 C22 C23 0.3(10) . . . . ?
N7 C25 C26 N5 -4.9(8) . . . . ?
N7 C25 C26 O2 174.0(5) . . . . ?
N7 Cu2 N4 C14 58.3(5) . . . . ?
N7 Cu2 N4 C15 -120.7(5) . . . . ?
N7 Cu2 N5 C26 0.7(4) . . . . ?
N7 Cu2 N5 N6 -179.3(5) . . . . ?
O1 C10 N2 Cu1 178.2(3) . . . . ?
O1 C10 N2 N1 -0.2(6) . . . . ?
O1 C11 C12 C13 -158.2(5) . . . . ?
O1 C11 C12 C16 23.2(7) . . . . ?
O1 C11 N1 N2 -0.4(5) . . . . ?
O2 C26 N5 Cu2 -177.1(3) . . . . ?
O2 C26 N5 N6 2.9(6) . . . . ?
O2 C27 C28 C29 -24.0(8) . . . . ?
O2 C27 C28 C32 158.3(6) . . . . ?
O2 C27 N6 N5 1.7(6) . . . . ?
C29 C28 C32 C31 1.0(9) . . . . ?
C29 C30 N8 Cu1 -176.2(4) . . . 2_665 ?
C29 C30 N8 C31 2.1(8) . . . . ?
C32 C28 C29 C30 -3.3(9) . . . . ?
C32 C31 N8 Cu1 173.7(4) . . . 2_665 ?
C32 C31 N8 C30 -4.5(8) . . . . ?
N8 Cu1 N2 C10 -87.8(4) 12_556 . . . ?
N8 Cu1 N2 C10 92.2(4) 3_565 . . . ?
N8 Cu1 N2 N1 90.3(4) 12_556 . . . ?
N8 Cu1 N2 N1 -89.7(4) 3_565 . . . ?
N8 Cu1 N3 C6 -94.5(5) 12_556 . . . ?
N8 Cu1 N3 C6 85.5(5) 3_565 . . . ?
N8 Cu1 N3 C7 88.2(3) 12_556 . . . ?
N8 Cu1 N3 C7 -91.8(3) 3_565 . . . ?

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 -0.028 -0.019 0.000 11815 3492 ' '

_olex2_submission_special_instructions 'No special instructions were received'
