# Electronic Supplementary Material (ESI) for ChemComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1034129'
_audit_update_record             
;
2015-01-31 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        Cu-BTT
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C35H41Cu5N40
_chemical_formula_sum            'C35 H41 Cu5 N40 O0'
_chemical_formula_weight         1339.78

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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.180(2)
_cell_length_b                   43.077(5)
_cell_length_c                   45.485(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     31702(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.417
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             10816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    1.368
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68489
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.417
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6997
_reflns_number_gt                4643
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0903P)²+17.1421P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6997
_refine_ls_number_parameters     334
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1360
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6250 0.42783(2) 0.1250 0.0323(2) Uani 1 2 d S T P . .
Cu2 Cu 0.50118(3) 0.42879(2) 0.06245(2) 0.03371(18) Uani 1 1 d . . . . .
Cu3 Cu 0.43155(4) 0.40796(2) -0.01052(2) 0.0421(2) Uani 1 1 d . . . . .
C2 C 0.5333(3) 0.49541(9) 0.16348(9) 0.0436(12) Uani 1 1 d . . . . .
C3 C 0.5823(3) 0.47863(9) 0.18251(9) 0.0380(11) Uani 1 1 d . . . . .
H3A H 0.5962 0.4583 0.1778 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6116(3) 0.49157(9) 0.20858(9) 0.0348(11) Uani 1 1 d . . . . .
C6 C 0.5909(3) 0.52226(9) 0.21518(10) 0.0468(13) Uani 1 1 d . . . . .
H6A H 0.6100 0.5313 0.2325 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5421(3) 0.53926(10) 0.19614(10) 0.0514(14) Uani 1 1 d . . . . .
C9 C 0.5118(3) 0.52553(10) 0.17050(10) 0.0528(14) Uani 1 1 d . . . . .
H9A H 0.4770 0.5367 0.1581 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3750 0.3750 0.10576(11) 0.0261(13) Uani 1 2 d S T P . .
C11 C 0.3026(3) 0.36899(9) 0.12112(8) 0.0344(10) Uani 1 1 d . . . . .
H11A H 0.2540 0.3650 0.1109 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3023(3) 0.36891(10) 0.15178(9) 0.0390(11) Uani 1 1 d . . . . .
C13 C 0.3750 0.3750 0.16647(13) 0.0462(17) Uani 1 2 d S T P . .
H13A H 0.3750 0.3750 0.1869 0.055 Uiso 1 2 calc R U P . .
C15 C 0.3750 0.3750 0.07342(11) 0.0268(13) Uani 1 2 d S T P . .
N1 N 0.4347(2) 0.49453(7) 0.12222(7) 0.0895(19) Uani 1 1 d G . . . .
C1 C 0.4994(2) 0.48255(7) 0.13639(6) 0.0462(13) Uani 1 1 d G . . . .
N4 N 0.52790(16) 0.45872(5) 0.12062(5) 0.0306(8) Uani 1 1 d G . . . .
N3 N 0.48074(17) 0.45600(6) 0.09671(5) 0.0378(9) Uani 1 1 d G . . . .
N2 N 0.4231(2) 0.47812(7) 0.09769(6) 0.0745(15) Uani 1 1 d G . . . .
N5 N 0.53537(16) 0.45163(5) 0.02447(4) 0.0297(8) Uani 1 1 d G . . . .
N6 N 0.50750(17) 0.44224(5) -0.00162(5) 0.0341(9) Uani 1 1 d G . . . .
N7 N 0.54430(18) 0.45930(6) -0.02226(5) 0.0494(11) Uani 1 1 d G . . . .
N8 N 0.59490(19) 0.47923(6) -0.00892(5) 0.0516(11) Uani 1 1 d G . . . .
C5 C 0.58938(19) 0.47448(6) 0.01996(5) 0.0356(11) Uani 1 1 d G . . . .
N10 N 0.4749(3) 0.36853(8) -0.03153(8) 0.0581(12) Uani 1 1 d . . . . .
N11 N 0.5431(3) 0.36507(9) -0.04687(11) 0.0891(19) Uani 1 1 d . . . . .
N12 N 0.5471(3) 0.33603(9) -0.05754(11) 0.0887(19) Uani 1 1 d . . . . .
N13 N 0.3986(2) 0.38740(7) 0.02872(6) 0.0292(8) Uani 1 1 d D . . . .
N14 N 0.4150(2) 0.39574(7) 0.05676(6) 0.0283(8) Uani 1 1 d D . . . .
C14 C 0.72713(17) 0.38610(7) 0.08120(6) 0.0413(11) Uani 1 1 d G . . . .
N15 N 0.7183(2) 0.37770(8) 0.05321(6) 0.0814(17) Uani 1 1 d G . . . .
N16 N 0.64379(19) 0.38679(8) 0.04426(6) 0.0717(14) Uani 1 1 d G . . . .
N17 N 0.60657(15) 0.40081(6) 0.06674(5) 0.0367(9) Uani 1 1 d G . . . .
N18 N 0.65806(15) 0.40039(6) 0.08956(5) 0.0277(8) Uani 1 1 d G . . . .
N20 N 0.8261(13) 0.5497(4) -0.0568(5) 0.398(14) Uani 1 1 d D . . . .
H20D H 0.7932 0.5309 -0.0581 0.477 Uiso 1 1 calc R U . . .
H20E H 0.8837 0.5435 -0.0560 0.477 Uiso 1 1 calc R U . . .
N21 N 1.197(2) 0.4377(4) -0.1662(3) 0.45(2) Uani 1 1 d D . . . .
H21D H 1.1914 0.4276 -0.1851 0.537 Uiso 1 1 calc R U . . .
H21E H 1.2108 0.4592 -0.1704 0.537 Uiso 1 1 calc R U . . .
C20 C 0.8123(18) 0.5690(5) -0.0850(6) 0.59(4) Uani 1 1 d D . . . .
H20A H 0.8240 0.5564 -0.1019 0.883 Uiso 1 1 calc R U . . .
H20B H 0.8484 0.5867 -0.0849 0.883 Uiso 1 1 calc R U . . .
H20C H 0.7559 0.5759 -0.0858 0.883 Uiso 1 1 calc R U . . .
C21 C 0.8044(14) 0.5664(4) -0.0280(4) 0.319(12) Uani 1 1 d D . . . .
H21A H 0.8091 0.5522 -0.0119 0.479 Uiso 1 1 calc R U . . .
H21B H 0.7488 0.5741 -0.0291 0.479 Uiso 1 1 calc R U . . .
H21C H 0.8417 0.5835 -0.0251 0.479 Uiso 1 1 calc R U . . .
C22 C 1.1066(19) 0.4392(11) -0.1538(11) 0.70(4) Uiso 1 1 d D . . . .
H22A H 1.0710 0.4486 -0.1681 1.050 Uiso 1 1 calc R U . . .
H22B H 1.1060 0.4513 -0.1361 1.050 Uiso 1 1 calc R U . . .
H22C H 1.0876 0.4185 -0.1497 1.050 Uiso 1 1 calc R U . . .
C23 C 1.2749(19) 0.4241(8) -0.1529(6) 0.55(3) Uani 1 1 d D . . . .
H23A H 1.3159 0.4217 -0.1679 0.828 Uiso 1 1 calc R U . . .
H23B H 1.2626 0.4042 -0.1444 0.828 Uiso 1 1 calc R U . . .
H23C H 1.2955 0.4377 -0.1379 0.828 Uiso 1 1 calc R U . . .
C8 C 0.4792(4) 0.32175(10) -0.04741(11) 0.0577(16) Uani 1 1 d . . . . .
N9 N 0.4324(3) 0.34127(7) -0.03126(8) 0.0480(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 2.068(7) 11_554 ?
Cu1 N4 2.068(2) . ?
Cu1 N18 2.069(2) . ?
Cu1 N18 2.070(7) 11_554 ?
Cu2 N3 1.978(2) . ?
Cu2 N14 2.010(3) . ?
Cu2 N5 2.064(2) . ?
Cu2 N17 2.097(2) . ?
Cu3 N6 1.963(2) . ?
Cu3 N13 2.063(3) . ?
Cu3 N9 2.071(4) 2 ?
Cu3 N10 2.071(4) . ?
C2 C3 1.379(5) . ?
C2 C9 1.381(6) . ?
C2 C1 1.458(5) . ?
C3 C4 1.393(5) . ?
C3 H3A 0.9300 . ?
C4 C6 1.396(5) . ?
C4 C5 1.458(14) 11_554 ?
C6 C7 1.382(6) . ?
C6 H6A 0.9300 . ?
C7 C9 1.397(6) . ?
C7 C8 1.471(6) 20_666 ?
C9 H9A 0.9300 . ?
C10 C11 1.388(5) 2 ?
C10 C11 1.388(5) . ?
C10 C15 1.471(7) . ?
C11 C12 1.395(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(5) . ?
C12 C14 1.458(5) 12_454 ?
C13 C12 1.378(5) 2 ?
C13 H13A 0.9300 . ?
C15 N14 1.338(4) 2 ?
C15 N14 1.338(4) . ?
N1 C1 1.3337(19) . ?
N1 N2 1.3340(19) . ?
C1 N4 1.3342(19) . ?
N4 N3 1.3337(19) . ?
N3 N2 1.3335(19) . ?
N5 C5 1.3321(17) . ?
N5 N6 1.3324(17) . ?
N6 N7 1.3326(17) . ?
N7 N8 1.3324(17) . ?
N8 C5 1.3324(17) . ?
C5 C4 1.458(4) 11_554 ?
N10 N11 1.315(6) . ?
N10 N9 1.361(5) . ?
N11 N12 1.343(5) . ?
N12 C8 1.341(6) . ?
N13 N13 1.313(6) 2 ?
N13 N14 1.351(4) . ?
C14 N15 1.3312(19) . ?
C14 N18 1.3312(19) . ?
C14 C12 1.458(5) 12_554 ?
N15 N16 1.3314(19) . ?
N16 N17 1.3314(19) . ?
N17 N18 1.3310(19) . ?
N20 C21 1.537(14) . ?
N20 C20 1.545(18) . ?
N20 H20D 0.9700 . ?
N20 H20E 0.9700 . ?
N21 C23 1.520(19) . ?
N21 C22 1.564(19) . ?
N21 H21D 0.9700 . ?
N21 H21E 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C8 N9 1.349(6) . ?
C8 C7 1.471(6) 24_655 ?
N9 Cu3 2.071(4) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N4 99.9(3) 11_554 . ?
N4 Cu1 N18 104.2(3) 11_554 . ?
N4 Cu1 N18 119.26(9) . . ?
N4 Cu1 N18 119.3(3) 11_554 11_554 ?
N4 Cu1 N18 104.3(3) . 11_554 ?
N18 Cu1 N18 110.3(3) . 11_554 ?
N3 Cu2 N14 113.91(13) . . ?
N3 Cu2 N5 114.95(11) . . ?
N14 Cu2 N5 114.57(10) . . ?
N3 Cu2 N17 113.78(10) . . ?
N14 Cu2 N17 99.74(12) . . ?
N5 Cu2 N17 97.70(11) . . ?
N6 Cu3 N13 107.84(10) . . ?
N6 Cu3 N9 129.71(12) . 2 ?
N13 Cu3 N9 99.84(13) . 2 ?
N6 Cu3 N10 120.02(15) . . ?
N13 Cu3 N10 97.75(13) . . ?
N9 Cu3 N10 95.98(17) 2 . ?
C3 C2 C9 119.5(4) . . ?
C3 C2 C1 123.2(3) . . ?
C9 C2 C1 117.2(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C6 118.7(4) . . ?
C3 C4 C5 123.6(7) . 11_554 ?
C6 C4 C5 117.7(7) . 11_554 ?
C7 C6 C4 120.3(4) . . ?
C7 C6 H6A 119.9 . . ?
C4 C6 H6A 119.9 . . ?
C6 C7 C9 119.9(4) . . ?
C6 C7 C8 120.9(4) . 20_666 ?
C9 C7 C8 119.2(4) . 20_666 ?
C2 C9 C7 120.2(4) . . ?
C2 C9 H9A 119.9 . . ?
C7 C9 H9A 119.9 . . ?
C11 C10 C11 119.6(5) 2 . ?
C11 C10 C15 120.2(2) 2 . ?
C11 C10 C15 120.2(2) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 C14 118.9(4) . 12_454 ?
C11 C12 C14 122.3(4) . 12_454 ?
C12 C13 C12 122.0(5) . 2 ?
C12 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 2 . ?
N14 C15 N14 111.0(4) 2 . ?
N14 C15 C10 124.5(2) 2 . ?
N14 C15 C10 124.5(2) . . ?
C1 N1 N2 108.0 . . ?
N1 C1 N4 108.0 . . ?
N1 C1 C2 123.8(2) . . ?
N4 C1 C2 128.1(2) . . ?
N3 N4 C1 108.0 . . ?
N3 N4 Cu1 117.17(14) . . ?
C1 N4 Cu1 134.85(14) . . ?
N2 N3 N4 108.0 . . ?
N2 N3 Cu2 124.52(14) . . ?
N4 N3 Cu2 126.79(15) . . ?
N3 N2 N1 108.0 . . ?
C5 N5 N6 108.0 . . ?
C5 N5 Cu2 131.07(13) . . ?
N6 N5 Cu2 120.68(13) . . ?
N5 N6 N7 108.0 . . ?
N5 N6 Cu3 128.58(13) . . ?
N7 N6 Cu3 123.32(13) . . ?
N8 N7 N6 108.0 . . ?
C5 N8 N7 108.0 . . ?
N5 C5 N8 108.0 . . ?
N5 C5 C4 128.9(2) . 11_554 ?
N8 C5 C4 123.1(2) . 11_554 ?
N11 N10 N9 109.3(3) . . ?
N11 N10 Cu3 128.5(3) . . ?
N9 N10 Cu3 122.2(3) . . ?
N10 N11 N12 109.7(4) . . ?
C8 N12 N11 105.3(4) . . ?
N13 N13 N14 109.28(18) 2 . ?
N13 N13 Cu3 119.98(8) 2 . ?
N14 N13 Cu3 130.7(2) . . ?
C15 N14 N13 105.2(3) . . ?
C15 N14 Cu2 137.3(3) . . ?
N13 N14 Cu2 116.5(2) . . ?
N15 C14 N18 108.0 . . ?
N15 C14 C12 123.9(2) . 12_554 ?
N18 C14 C12 128.1(2) . 12_554 ?
C14 N15 N16 108.0 . . ?
N15 N16 N17 107.9 . . ?
N18 N17 N16 108.0 . . ?
N18 N17 Cu2 126.11(15) . . ?
N16 N17 Cu2 123.84(14) . . ?
N17 N18 C14 108.0 . . ?
N17 N18 Cu1 115.97(14) . . ?
C14 N18 Cu1 134.72(15) . . ?
C21 N20 C20 115.0(17) . . ?
C21 N20 H20D 108.5 . . ?
C20 N20 H20D 108.5 . . ?
C21 N20 H20E 108.5 . . ?
C20 N20 H20E 108.5 . . ?
H20D N20 H20E 107.5 . . ?
C23 N21 C22 130(2) . . ?
C23 N21 H21D 104.7 . . ?
C22 N21 H21D 104.7 . . ?
C23 N21 H21E 104.7 . . ?
C22 N21 H21E 104.7 . . ?
H21D N21 H21E 105.7 . . ?
N20 C20 H20A 109.5 . . ?
N20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N20 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N20 C21 H21A 109.5 . . ?
N20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N21 C22 H22A 109.5 . . ?
N21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N21 C23 H23A 109.5 . . ?
N21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N12 C8 N9 111.2(4) . . ?
N12 C8 C7 124.1(4) . 24_655 ?
N9 C8 C7 124.7(4) . 24_655 ?
C8 N9 N10 104.4(3) . . ?
C8 N9 Cu3 139.3(3) . 2 ?
N10 N9 Cu3 116.1(3) . 2 ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.078

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 0.457 -0.025 -0.020 13976 3881 ' '
2 0.112 0.039 0.289 11 3 ' '
3 0.638 0.039 0.461 11 3 ' '
4 0.612 0.039 0.789 11 3 ' '
5 0.138 0.039 0.961 11 3 ' '
6 0.137 0.211 0.289 10 1 ' '
7 0.613 0.211 0.461 11 2 ' '
8 0.637 0.211 0.789 10 1 ' '
9 0.113 0.211 0.961 11 2 ' '
10 0.388 0.289 0.039 11 2 ' '
11 0.862 0.289 0.211 11 3 ' '
12 0.888 0.289 0.539 11 2 ' '
13 0.362 0.289 0.711 11 3 ' '
14 0.363 0.461 0.039 10 1 ' '
15 0.887 0.461 0.211 10 1 ' '
16 0.863 0.461 0.539 10 1 ' '
17 0.387 0.461 0.711 10 1 ' '
18 0.612 0.539 0.289 11 3 ' '
19 0.138 0.539 0.461 11 3 ' '
20 0.112 0.539 0.789 11 3 ' '
21 0.638 0.539 0.961 11 3 ' '
22 0.637 0.711 0.289 10 1 ' '
23 0.113 0.711 0.461 11 2 ' '
24 0.137 0.711 0.789 10 1 ' '
25 0.613 0.711 0.961 11 2 ' '
26 0.888 0.789 0.039 11 2 ' '
27 0.362 0.789 0.211 11 3 ' '
28 0.388 0.789 0.539 11 2 ' '
29 0.862 0.789 0.711 11 3 ' '
30 0.863 0.961 0.039 10 1 ' '
31 0.387 0.961 0.211 10 1 ' '
32 0.363 0.961 0.539 10 1 ' '
33 0.887 0.961 0.711 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_shelxl_version_number           2013-2



