# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1029487'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Cu2 N6 O13'
_chemical_formula_weight         895.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.976(4)
_cell_length_b                   10.699(5)
_cell_length_c                   11.570(6)
_cell_angle_alpha                99.393(8)
_cell_angle_beta                 104.513(8)
_cell_angle_gamma                102.434(8)
_cell_volume                     1022.3(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4278
_cell_measurement_theta_min      3.136
_cell_measurement_theta_max      27.866

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.109
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15767
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5055
_reflns_number_gt                3762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5055
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 1.0000 0.0000 0.03068(18) Uani 1 2 d S . P . .
Cu2 Cu 0.5000 0.0000 0.5000 0.02342(17) Uani 1 2 d S . P . .
O3 O 0.9568(3) 0.7556(2) 0.5181(2) 0.0315(5) Uani 1 1 d . . . . .
O5 O 0.7326(4) 0.2016(3) 0.6465(3) 0.0440(7) Uani 1 1 d . . . . .
O4 O 0.5603(3) 0.1714(2) 0.4629(2) 0.0304(5) Uani 1 1 d . . . . .
O1 O 0.9680(3) 0.9452(3) 0.1471(2) 0.0402(6) Uani 1 1 d . . . . .
O2 O 0.8078(4) 1.0784(3) 0.1488(3) 0.0571(9) Uani 1 1 d . . . . .
C3 C 0.9142(4) 0.8684(3) 0.3557(3) 0.0267(7) Uani 1 1 d . . . . .
H3 H 0.9960 0.8435 0.3302 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8833(4) 0.4613(3) 0.6346(3) 0.0318(7) Uani 1 1 d . . . . .
H11 H 0.9319 0.4300 0.7005 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9506(4) 0.5874(3) 0.6249(3) 0.0298(7) Uani 1 1 d . . . . .
H12 H 1.0435 0.6403 0.6836 0.036 Uiso 1 1 calc R U . . .
N1 N 0.6702(3) 0.9437(3) 0.4337(3) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.8771(4) 0.6329(3) 0.5263(3) 0.0249(6) Uani 1 1 d . . . . .
C2 C 0.8324(4) 0.9492(3) 0.2976(3) 0.0264(7) Uani 1 1 d . . . . .
C10 C 0.7449(4) 0.3815(3) 0.5477(3) 0.0284(7) Uani 1 1 d . . . . .
C4 C 0.8700(4) 0.8267(3) 0.4521(3) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.7473(4) 0.8639(3) 0.4875(3) 0.0266(7) Uani 1 1 d . . . . .
H5 H 0.7168 0.8327 0.5509 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6768(4) 0.2428(3) 0.5551(3) 0.0300(7) Uani 1 1 d . . . . .
C6 C 0.7136(4) 0.9861(3) 0.3405(3) 0.0262(7) Uani 1 1 d . . . . .
H6 H 0.6619 1.0423 0.3035 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7378(5) 0.5569(3) 0.4398(4) 0.0384(9) Uani 1 1 d . . . . .
H8 H 0.6878 0.5897 0.3754 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6728(4) 0.4298(3) 0.4502(4) 0.0379(9) Uani 1 1 d . . . . .
H9 H 0.5801 0.3770 0.3912 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8697(4) 0.9968(4) 0.1893(3) 0.0360(8) Uani 1 1 d . . . . .
N2 N 1.2163(4) 1.1178(4) 0.0993(3) 0.0456(9) Uani 1 1 d . . . . .
C14 C 1.2040(7) 1.2321(5) 0.1834(5) 0.0642(14) Uani 1 1 d . . . . .
H14A H 1.1462 1.2021 0.2375 0.096 Uiso 1 1 calc R U . . .
H14B H 1.1486 1.2835 0.1367 0.096 Uiso 1 1 calc R U . . .
H14C H 1.3092 1.2851 0.2307 0.096 Uiso 1 1 calc R U . . .
C15 C 1.3240(6) 1.0486(6) 0.1640(5) 0.0693(15) Uani 1 1 d . . . . .
H15A H 1.4272 1.1090 0.2046 0.104 Uiso 1 1 calc R U . . .
H15B H 1.3341 0.9781 0.1060 0.104 Uiso 1 1 calc R U . . .
H15C H 1.2809 1.0135 0.2236 0.104 Uiso 1 1 calc R U . . .
N3 N 0.3492(6) 0.6673(6) 0.0470(6) 0.0948(19) Uani 1 1 d . . . . .
O6 O 0.5832(7) 0.7319(7) 0.0169(7) 0.147(3) Uani 1 1 d . . . . .
C18 C 0.4314(12) 0.7226(10) -0.0115(11) 0.135(4) Uani 1 1 d . . . . .
H027 H 0.3841 0.7572 -0.0755 0.162 Uiso 1 1 calc R U . . .
C17 C 0.4092(14) 0.6082(11) 0.1453(10) 0.143(4) Uani 1 1 d . . . . .
H17A H 0.5222 0.6211 0.1604 0.214 Uiso 1 1 calc R U . . .
H17B H 0.3570 0.5157 0.1232 0.214 Uiso 1 1 calc R U . . .
H17C H 0.3885 0.6482 0.2181 0.214 Uiso 1 1 calc R U . . .
C16 C 0.1833(9) 0.6740(11) 0.0324(10) 0.142(4) Uani 1 1 d . . . . .
H16A H 0.1749 0.7163 0.1094 0.213 Uiso 1 1 calc R U . . .
H16B H 0.1130 0.5866 0.0061 0.213 Uiso 1 1 calc R U . . .
H16C H 0.1540 0.7233 -0.0278 0.213 Uiso 1 1 calc R U . . .
H2A H 1.269(6) 1.149(5) 0.051(5) 0.062(15) Uiso 1 1 d . . . . .
O1W O 0.140(2) 0.3599(13) 0.8969(11) 0.165(6) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.954(3) . ?
Cu1 O1 1.954(3) 2_775 ?
Cu1 N2 2.008(4) 2_775 ?
Cu1 N2 2.008(4) . ?
Cu2 O4 1.946(2) . ?
Cu2 O4 1.946(2) 2_656 ?
Cu2 N1 2.029(3) 2_666 ?
Cu2 N1 2.029(3) 1_545 ?
O3 C7 1.383(4) . ?
O3 C4 1.385(4) . ?
O5 C13 1.242(4) . ?
O4 C13 1.284(4) . ?
O1 C1 1.288(5) . ?
O2 C1 1.227(5) . ?
C3 C4 1.382(4) . ?
C3 C2 1.396(5) . ?
C11 C10 1.386(5) . ?
C11 C12 1.389(5) . ?
C12 C7 1.384(5) . ?
N1 C5 1.345(4) . ?
N1 C6 1.346(4) . ?
N1 Cu2 2.029(3) 1_565 ?
C7 C8 1.377(5) . ?
C2 C6 1.386(4) . ?
C2 C1 1.513(4) . ?
C10 C9 1.389(5) . ?
C10 C13 1.503(4) . ?
C4 C5 1.379(4) . ?
C8 C9 1.397(5) . ?
N2 C15 1.473(6) . ?
N2 C14 1.476(6) . ?
N3 C18 1.243(9) . ?
N3 C17 1.434(10) . ?
N3 C16 1.474(9) . ?
O6 C18 1.297(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.00(16) . 2_775 ?
O1 Cu1 N2 89.95(14) . 2_775 ?
O1 Cu1 N2 90.05(14) 2_775 2_775 ?
O1 Cu1 N2 90.05(14) . . ?
O1 Cu1 N2 89.95(14) 2_775 . ?
N2 Cu1 N2 180.0(2) 2_775 . ?
O4 Cu2 O4 180.0 . 2_656 ?
O4 Cu2 N1 89.64(10) . 2_666 ?
O4 Cu2 N1 90.36(10) 2_656 2_666 ?
O4 Cu2 N1 90.36(10) . 1_545 ?
O4 Cu2 N1 89.64(10) 2_656 1_545 ?
N1 Cu2 N1 180.00(14) 2_666 1_545 ?
C7 O3 C4 118.4(3) . . ?
C13 O4 Cu2 106.5(2) . . ?
C1 O1 Cu1 113.1(2) . . ?
C4 C3 C2 118.1(3) . . ?
C10 C11 C12 121.2(3) . . ?
C7 C12 C11 118.9(3) . . ?
C5 N1 C6 118.1(3) . . ?
C5 N1 Cu2 118.8(2) . 1_565 ?
C6 N1 Cu2 123.1(2) . 1_565 ?
C8 C7 O3 123.0(3) . . ?
C8 C7 C12 121.4(3) . . ?
O3 C7 C12 115.6(3) . . ?
C6 C2 C3 118.9(3) . . ?
C6 C2 C1 119.3(3) . . ?
C3 C2 C1 121.8(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C13 121.0(3) . . ?
C9 C10 C13 120.1(3) . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 O3 120.3(3) . . ?
C3 C4 O3 119.6(3) . . ?
N1 C5 C4 122.3(3) . . ?
O5 C13 O4 122.9(3) . . ?
O5 C13 C10 120.7(3) . . ?
O4 C13 C10 116.4(3) . . ?
N1 C6 C2 122.6(3) . . ?
C7 C8 C9 119.0(3) . . ?
C10 C9 C8 120.8(3) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 114.7(3) . . ?
C15 N2 C14 111.7(4) . . ?
C15 N2 Cu1 113.8(3) . . ?
C14 N2 Cu1 111.6(3) . . ?
C18 N3 C17 124.6(8) . . ?
C18 N3 C16 121.6(8) . . ?
C17 N3 C16 113.2(7) . . ?
N3 C18 O6 119.8(10) . . ?

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
C10 C11 C12 C7 0.0(5) . . . . ?
C4 O3 C7 C8 25.4(5) . . . . ?
C4 O3 C7 C12 -157.6(3) . . . . ?
C11 C12 C7 C8 1.3(5) . . . . ?
C11 C12 C7 O3 -175.7(3) . . . . ?
C4 C3 C2 C6 1.4(5) . . . . ?
C4 C3 C2 C1 -178.4(3) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
C12 C11 C10 C13 177.0(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C2 C3 C4 O3 -174.8(3) . . . . ?
C7 O3 C4 C5 61.5(4) . . . . ?
C7 O3 C4 C3 -123.2(3) . . . . ?
C6 N1 C5 C4 1.2(5) . . . . ?
Cu2 N1 C5 C4 -176.6(2) 1_565 . . . ?
C3 C4 C5 N1 -2.0(5) . . . . ?
O3 C4 C5 N1 173.3(3) . . . . ?
Cu2 O4 C13 O5 0.1(4) . . . . ?
Cu2 O4 C13 C10 180.0(2) . . . . ?
C11 C10 C13 O5 8.2(5) . . . . ?
C9 C10 C13 O5 -174.4(4) . . . . ?
C11 C10 C13 O4 -171.6(3) . . . . ?
C9 C10 C13 O4 5.8(5) . . . . ?
C5 N1 C6 C2 0.9(5) . . . . ?
Cu2 N1 C6 C2 178.6(2) 1_565 . . . ?
C3 C2 C6 N1 -2.2(5) . . . . ?
C1 C2 C6 N1 177.6(3) . . . . ?
O3 C7 C8 C9 174.8(3) . . . . ?
C12 C7 C8 C9 -2.1(6) . . . . ?
C11 C10 C9 C8 -0.3(6) . . . . ?
C13 C10 C9 C8 -177.8(4) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
Cu1 O1 C1 O2 -4.4(5) . . . . ?
Cu1 O1 C1 C2 175.7(2) . . . . ?
C6 C2 C1 O2 7.9(5) . . . . ?
C3 C2 C1 O2 -172.3(4) . . . . ?
C6 C2 C1 O1 -172.2(3) . . . . ?
C3 C2 C1 O1 7.6(5) . . . . ?
C17 N3 C18 O6 -1.4(16) . . . . ?
C16 N3 C18 O6 169.5(10) . . . . ?

_refine_diff_density_max         0.765
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.191

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1029488'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 Cu2 N4 O12'
_chemical_formula_weight         767.67

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

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

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

_cell_length_a                   10.665(15)
_cell_length_b                   12.107(16)
_cell_length_c                   16.77(2)
_cell_angle_alpha                80.14(2)
_cell_angle_beta                 88.09(2)
_cell_angle_gamma                69.37(2)
_cell_volume                     1996(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2078
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.122
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2713
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10534
_diffrn_reflns_av_unetI/netI     0.1934
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         25.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             7208
_reflns_number_gt                3074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7208
_refine_ls_number_parameters     439
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.2889
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.00954(13) 0.27775(13) 0.75440(7) 0.0648(5) Uani 1 1 d . . . . .
Cu2 Cu 0.01310(11) 0.24937(11) 0.25632(7) 0.0536(4) Uani 1 1 d . . . . .
O1 O -0.0247(7) 0.2279(8) 0.6524(4) 0.078(2) Uani 1 1 d . . . . .
O2 O 0.1022(10) 0.3073(9) 0.5696(5) 0.098(3) Uani 1 1 d . . . . .
O1W O 0.0294(8) 0.4647(8) 0.7003(5) 0.089(3) Uani 1 1 d . . . . .
H1WA H 0.0775 0.4580 0.6509 0.107 Uiso 1 1 d R U . . .
H1WB H 0.0773 0.4868 0.7386 0.107 Uiso 1 1 d R U . . .
O3 O -0.8010(8) 0.2148(9) 0.2928(4) 0.077(2) Uani 1 1 d . . . . .
O2W O 0.0329(10) 0.0557(9) 0.2306(7) 0.123(4) Uani 1 1 d . . . . .
H2WA H 0.1098 -0.0038 0.2598 0.147 Uiso 1 1 d R U . . .
H2WB H 0.0429 0.0542 0.1737 0.147 Uiso 1 1 d R U . . .
O4 O -0.7454(13) 0.0163(10) 0.3008(8) 0.143(5) Uani 1 1 d . . . . .
O5 O -0.2397(7) 0.0370(7) 0.4788(5) 0.076(2) Uani 1 1 d . . . . .
O6 O -0.0542(12) 0.2020(10) -0.0570(5) 0.114(4) Uani 1 1 d . . . . .
O7 O 0.0368(8) 0.3184(7) -0.1423(4) 0.076(2) Uani 1 1 d . . . . .
O8 O 0.7879(8) 0.4918(8) 0.2047(5) 0.083(2) Uani 1 1 d . . . . .
O9 O 0.8245(6) 0.2949(8) 0.2207(4) 0.068(2) Uani 1 1 d . . . . .
O10 O 0.2524(6) 0.4923(6) 0.0425(4) 0.0614(19) Uani 1 1 d . . . . .
N1 N -0.0373(7) 0.2079(7) 0.3711(4) 0.0528(17) Uani 1 1 d . U . . .
N2 N 0.0623(7) 0.3078(7) 0.1417(5) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.2071(10) 0.1740(10) 0.7509(6) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.2240 0.1777 0.6929 0.091 Uiso 1 1 calc R U . . .
N4 N -0.1963(10) 0.3409(10) 0.7668(6) 0.081(3) Uani 1 1 d . . . . .
H4 H -0.2112 0.3669 0.8196 0.097 Uiso 1 1 calc R U . . .
C1 C 0.0194(10) 0.2566(10) 0.5832(5) 0.059(3) Uani 1 1 d . . . . .
C2 C -0.0301(10) 0.2115(9) 0.5145(6) 0.057(3) Uani 1 1 d . . . . .
C3 C -0.1167(9) 0.1451(9) 0.5295(7) 0.063(3) Uani 1 1 d . . . . .
H3 H -0.1431 0.1244 0.5817 0.076 Uiso 1 1 calc R U . . .
C4 C -0.1617(9) 0.1117(10) 0.4623(6) 0.057(3) Uani 1 1 d . . . . .
C5 C -0.1214(9) 0.1445(10) 0.3855(6) 0.061(3) Uani 1 1 d . . . . .
H5 H -0.1528 0.1225 0.3418 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0049(9) 0.2401(9) 0.4333(5) 0.0534(18) Uani 1 1 d . U . . .
H6A H 0.0612 0.2844 0.4233 0.064 Uiso 1 1 calc R U . . .
C7 C -0.3518(10) 0.0630(11) 0.4293(5) 0.055(3) Uani 1 1 d . . . . .
C8 C -0.4338(11) 0.1774(11) 0.3975(7) 0.070(3) Uani 1 1 d . . . . .
H8 H -0.4117 0.2433 0.4037 0.084 Uiso 1 1 calc R U . . .
C9 C -0.5518(11) 0.1918(11) 0.3557(7) 0.076(3) Uani 1 1 d . . . . .
H9 H -0.6064 0.2677 0.3309 0.091 Uiso 1 1 calc R U . . .
C10 C -0.5880(11) 0.0924(11) 0.3509(6) 0.063(3) Uani 1 1 d . . . . .
C11 C -0.5011(12) -0.0227(12) 0.3812(7) 0.071(3) Uani 1 1 d . . . . .
H11 H -0.5210 -0.0894 0.3743 0.085 Uiso 1 1 calc R U . . .
C12 C -0.3870(11) -0.0355(9) 0.4210(6) 0.060(3) Uani 1 1 d . . . . .
H12 H -0.3304 -0.1120 0.4434 0.072 Uiso 1 1 calc R U . . .
C13 C -0.7180(13) 0.1028(16) 0.3117(8) 0.083(4) Uani 1 1 d . . . . .
C14 C 0.0085(12) 0.2760(10) -0.0726(7) 0.068(3) Uani 1 1 d D . . . .
C15 C 0.0562(10) 0.3109(9) -0.0011(5) 0.053(2) Uani 1 1 d D . . . .
C16 C 0.1396(9) 0.3795(9) -0.0132(6) 0.057(3) Uani 1 1 d . . . . .
H16 H 0.1668 0.4023 -0.0647 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1800(9) 0.4121(8) 0.0539(6) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.1432(8) 0.3757(8) 0.1296(5) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.1733 0.3972 0.1740 0.058 Uiso 1 1 calc R U . . .
C19 C 0.0181(10) 0.2811(9) 0.0762(5) 0.057(3) Uani 1 1 d . . . . .
H19 H -0.0417 0.2401 0.0835 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3714(8) 0.4650(8) 0.0852(6) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.4485(10) 0.3499(10) 0.1210(7) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.4178 0.2871 0.1201 0.077 Uiso 1 1 calc R U . . .
C22 C 0.5716(10) 0.3276(9) 0.1583(6) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.6225 0.2496 0.1815 0.071 Uiso 1 1 calc R U . . .
C23 C 0.6213(9) 0.4218(10) 0.1617(6) 0.061(3) Uani 1 1 d . . . . .
C24 C 0.5378(10) 0.5389(10) 0.1220(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.5683 0.6021 0.1214 0.065 Uiso 1 1 calc R U . . .
C25 C 0.4177(9) 0.5625(9) 0.0855(6) 0.054(2) Uani 1 1 d . . . . .
H25 H 0.3666 0.6400 0.0612 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7532(10) 0.4060(12) 0.1975(6) 0.056(3) Uani 1 1 d . . . . .
C27 C 0.2342(14) 0.0489(13) 0.7801(10) 0.112(5) Uani 1 1 d . . . . .
H27A H 0.3231 0.0033 0.7659 0.167 Uiso 1 1 calc R U . . .
H27B H 0.1705 0.0239 0.7560 0.167 Uiso 1 1 calc R U . . .
H27C H 0.2270 0.0358 0.8379 0.167 Uiso 1 1 calc R U . . .
C28 C 0.3095(17) 0.2087(15) 0.7811(12) 0.136(7) Uani 1 1 d . . . . .
H28A H 0.3931 0.1703 0.7571 0.205 Uiso 1 1 calc R U . . .
H28B H 0.3184 0.1849 0.8389 0.205 Uiso 1 1 calc R U . . .
H28C H 0.2854 0.2940 0.7676 0.205 Uiso 1 1 calc R U . . .
C29 C -0.2727(13) 0.4502(14) 0.7055(10) 0.111(5) Uani 1 1 d . . . . .
H29A H -0.2793 0.4263 0.6546 0.166 Uiso 1 1 calc R U . . .
H29B H -0.2261 0.5060 0.6987 0.166 Uiso 1 1 calc R U . . .
H29C H -0.3610 0.4876 0.7245 0.166 Uiso 1 1 calc R U . . .
C30 C -0.2557(15) 0.2474(13) 0.7708(9) 0.107(5) Uani 1 1 d . . . . .
H30A H -0.2176 0.1858 0.8166 0.161 Uiso 1 1 calc R U . . .
H30B H -0.2372 0.2134 0.7221 0.161 Uiso 1 1 calc R U . . .
H30C H -0.3508 0.2818 0.7763 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.937(8) 1_556 ?
Cu1 O1 1.994(8) . ?
Cu1 N3 2.043(11) . ?
Cu1 N4 2.071(10) . ?
Cu1 O1W 2.369(8) . ?
Cu2 O3 1.972(8) 1_655 ?
Cu2 O9 1.973(7) 1_455 ?
Cu2 N1 2.009(7) . ?
Cu2 N2 2.049(8) . ?
Cu2 O2W 2.391(11) . ?
O1 C1 1.276(11) . ?
O2 C1 1.238(12) . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
O3 C13 1.322(15) . ?
O3 Cu2 1.972(8) 1_455 ?
O2W H2WA 0.9600 . ?
O2W H2WB 0.9600 . ?
O4 C13 1.225(16) . ?
O5 C7 1.390(11) . ?
O5 C4 1.419(11) . ?
O6 C14 1.284(12) . ?
O7 C14 1.266(12) . ?
O7 Cu1 1.937(8) 1_554 ?
O8 C26 1.244(12) . ?
O9 C26 1.288(12) . ?
O9 Cu2 1.973(7) 1_655 ?
O10 C20 1.384(10) . ?
O10 C17 1.425(10) . ?
N1 C6 1.318(12) . ?
N1 C5 1.364(11) . ?
N2 C19 1.341(12) . ?
N2 C18 1.376(10) . ?
N3 C28 1.434(18) . ?
N3 C27 1.437(16) . ?
N3 H3A 0.9800 . ?
N4 C30 1.472(15) . ?
N4 C29 1.517(16) . ?
N4 H4 0.9800 . ?
C1 C2 1.537(14) . ?
C2 C3 1.414(13) . ?
C2 C6 1.417(12) . ?
C3 C4 1.413(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.375(14) . ?
C7 C12 1.400(14) . ?
C8 C9 1.404(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.402(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(15) . ?
C10 C13 1.510(15) . ?
C11 C12 1.355(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.496(12) . ?
C15 C19 1.372(12) . ?
C15 C16 1.405(12) . ?
C16 C17 1.383(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.363(12) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.385(13) . ?
C20 C25 1.432(13) . ?
C21 C22 1.391(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.427(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.440(14) . ?
C23 C26 1.484(13) . ?
C24 C25 1.354(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
O7 Cu1 O1 175.9(3) 1_556 . ?
O7 Cu1 N3 91.9(4) 1_556 . ?
O1 Cu1 N3 89.2(4) . . ?
O7 Cu1 N4 91.2(4) 1_556 . ?
O1 Cu1 N4 86.8(4) . . ?
N3 Cu1 N4 165.4(4) . . ?
O7 Cu1 O1W 84.1(3) 1_556 . ?
O1 Cu1 O1W 99.7(3) . . ?
N3 Cu1 O1W 97.7(4) . . ?
N4 Cu1 O1W 96.8(4) . . ?
O3 Cu2 O9 176.3(4) 1_655 1_455 ?
O3 Cu2 N1 90.3(3) 1_655 . ?
O9 Cu2 N1 89.7(3) 1_455 . ?
O3 Cu2 N2 88.8(3) 1_655 . ?
O9 Cu2 N2 90.7(3) 1_455 . ?
N1 Cu2 N2 174.4(3) . . ?
O3 Cu2 O2W 99.4(4) 1_655 . ?
O9 Cu2 O2W 84.3(4) 1_455 . ?
N1 Cu2 O2W 90.9(4) . . ?
N2 Cu2 O2W 94.7(4) . . ?
C1 O1 Cu1 125.2(7) . . ?
Cu1 O1W H1WA 109.2 . . ?
Cu1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
C13 O3 Cu2 120.2(7) . 1_455 ?
Cu2 O2W H2WA 109.6 . . ?
Cu2 O2W H2WB 109.5 . . ?
H2WA O2W H2WB 109.5 . . ?
C7 O5 C4 117.9(8) . . ?
C14 O7 Cu1 128.3(7) . 1_554 ?
C26 O9 Cu2 119.9(6) . 1_655 ?
C20 O10 C17 120.7(7) . . ?
C6 N1 C5 118.1(8) . . ?
C6 N1 Cu2 123.6(6) . . ?
C5 N1 Cu2 118.3(7) . . ?
C19 N2 C18 117.7(8) . . ?
C19 N2 Cu2 121.7(6) . . ?
C18 N2 Cu2 120.6(6) . . ?
C28 N3 C27 109.4(12) . . ?
C28 N3 Cu1 120.6(9) . . ?
C27 N3 Cu1 113.6(8) . . ?
C28 N3 H3A 103.7 . . ?
C27 N3 H3A 103.7 . . ?
Cu1 N3 H3A 103.7 . . ?
C30 N4 C29 110.7(11) . . ?
C30 N4 Cu1 113.2(9) . . ?
C29 N4 Cu1 115.0(7) . . ?
C30 N4 H4 105.7 . . ?
C29 N4 H4 105.7 . . ?
Cu1 N4 H4 105.7 . . ?
O2 C1 O1 126.1(9) . . ?
O2 C1 C2 120.0(8) . . ?
O1 C1 C2 113.7(9) . . ?
C3 C2 C6 117.9(9) . . ?
C3 C2 C1 121.3(9) . . ?
C6 C2 C1 120.8(9) . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 O5 123.1(9) . . ?
C3 C4 O5 116.9(8) . . ?
N1 C5 C4 122.6(9) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N1 C6 C2 124.1(9) . . ?
N1 C6 H6A 118.0 . . ?
C2 C6 H6A 118.0 . . ?
C8 C7 O5 123.8(9) . . ?
C8 C7 C12 120.6(9) . . ?
O5 C7 C12 115.2(10) . . ?
C7 C8 C9 118.1(10) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.4(11) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(10) . . ?
C11 C10 C13 116.8(11) . . ?
C9 C10 C13 123.0(12) . . ?
C12 C11 C10 118.6(11) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 121.9(10) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
O4 C13 O3 123.5(12) . . ?
O4 C13 C10 123.5(15) . . ?
O3 C13 C10 113.0(12) . . ?
O7 C14 O6 125.9(9) . . ?
O7 C14 C15 117.7(9) . . ?
O6 C14 C15 116.4(10) . . ?
C19 C15 C16 118.4(8) . . ?
C19 C15 C14 122.2(9) . . ?
C16 C15 C14 119.3(8) . . ?
C17 C16 C15 118.0(8) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 O10 119.9(9) . . ?
C16 C17 O10 119.0(8) . . ?
C17 C18 N2 121.2(9) . . ?
C17 C18 H18 119.4 . . ?
N2 C18 H18 119.4 . . ?
N2 C19 C15 123.6(8) . . ?
N2 C19 H19 118.2 . . ?
C15 C19 H19 118.2 . . ?
O10 C20 C21 123.4(8) . . ?
O10 C20 C25 115.9(8) . . ?
C21 C20 C25 120.5(8) . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 115.5(9) . . ?
C22 C23 C26 125.2(10) . . ?
C24 C23 C26 119.2(9) . . ?
C25 C24 C23 124.0(9) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C24 C25 C20 118.1(9) . . ?
C24 C25 H25 120.9 . . ?
C20 C25 H25 120.9 . . ?
O8 C26 O9 124.9(10) . . ?
O8 C26 C23 122.8(11) . . ?
O9 C26 C23 112.2(9) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.500 1.000 1.000 243.1 104.8
2 0.500 0.500 0.500 236.9 99.1
_platon_squeeze_details          
;
;


_refine_diff_density_max         0.964
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.118

