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

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

data_Compound_I
_database_code_depnum_ccdc_archive 'CCDC 1435115'
_audit_update_record             
;
2016-01-30 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            Mixedamine1
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H22 Cu7 N47'
_chemical_formula_sum            'C7 H22 Cu7 N47'
_chemical_formula_weight         1209.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2870(3)
_cell_length_b                   13.4591(3)
_cell_length_c                   23.1223(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.809(2)
_cell_angle_gamma                90
_cell_volume                     3819.19(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7511
_cell_measurement_theta_min      2.442
_cell_measurement_theta_max      25.999

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.904
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30111
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7511
_reflns_number_gt                6532
_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       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+34.2762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7511
_refine_ls_number_parameters     524
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4907(9) 0.2295(7) 0.8652(5) 0.088(3) Uani 1 1 d D . . . .
H1 H 0.5476 0.2351 0.8371 0.106 Uiso 1 1 calc R U . A 2
C2 C 0.4921(9) 0.3297(8) 0.8823(4) 0.088(3) Uani 1 1 d D . . . .
H2 H 0.5485 0.3513 0.8566 0.106 Uiso 1 1 calc R U . B 1
C3 C 0.3982(10) 0.3798(12) 0.8498(7) 0.038(5) Uani 0.453(14) 1 d . . P C 1
H3A H 0.3963 0.4488 0.8603 0.058 Uiso 0.453(14) 1 calc R U P C 1
H3B H 0.4073 0.3741 0.8089 0.058 Uiso 0.453(14) 1 calc R U P C 1
H3C H 0.3312 0.3486 0.8593 0.058 Uiso 0.453(14) 1 calc R U P C 1
C3A C 0.3983(11) 0.2147(17) 0.8221(9) 0.088(3) Uani 0.547(14) 1 d . . P C 2
H3A1 H 0.3962 0.1466 0.8099 0.132 Uiso 0.547(14) 1 calc R U P C 2
H3A2 H 0.3312 0.2314 0.8394 0.132 Uiso 0.547(14) 1 calc R U P C 2
H3A3 H 0.4079 0.2568 0.7892 0.132 Uiso 0.547(14) 1 calc R U P C 2
C4 C 1.5403(7) 0.0679(7) 1.2242(4) 0.072(2) Uani 1 1 d D . . . .
H4A H 1.5500 0.0015 1.2399 0.087 Uiso 1 1 calc R U . . .
H4B H 1.5468 0.0646 1.1826 0.087 Uiso 1 1 calc R U . . .
C5 C 1.6244(9) 0.1342(7) 1.2499(4) 0.072(2) Uani 1 1 d D . . . .
H5A H 1.6298 0.1250 1.2915 0.087 Uiso 1 1 calc R U . . .
H5B H 1.6944 0.1181 1.2347 0.087 Uiso 1 1 calc R U . . .
C6 C 1.6548(8) 0.3203(6) 1.2605(6) 0.094(3) Uani 1 1 d D . . . .
H6A H 1.6656 0.3125 1.3021 0.113 Uiso 1 1 calc R U . . .
H6B H 1.7259 0.3244 1.2442 0.113 Uiso 1 1 calc R U . . .
C7 C 1.5972(6) 0.4083(6) 1.2485(5) 0.0657(18) Uani 1 1 d . . . . .
H7A H 1.6195 0.4349 1.2120 0.079 Uiso 1 1 calc R U . . .
H7B H 1.6164 0.4566 1.2784 0.079 Uiso 1 1 calc R U . . .
N1 N 0.5502(5) 0.1556(5) 0.9049(3) 0.0422(17) Uani 1 1 d . . . . .
H1C H 0.5987 0.1221 0.8851 0.051 Uiso 1 1 calc R U . . .
H1D H 0.5029 0.1124 0.9183 0.051 Uiso 1 1 calc R U . . .
N2 N 0.5566(6) 0.3521(6) 0.9391(3) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.5122 0.3770 0.9647 0.070 Uiso 1 1 calc R U . . .
H2B H 0.6078 0.3971 0.9329 0.070 Uiso 1 1 calc R U . . .
N3 N 1.4273(6) 0.1074(5) 1.2378(3) 0.052(2) Uani 1 1 d D . . . .
H3D H 1.4097 0.0877 1.2729 0.062 Uiso 1 1 calc R U . . .
H3E H 1.3772 0.0847 1.2120 0.062 Uiso 1 1 calc R U . . .
N4 N 1.5975(7) 0.2352(6) 1.2368(5) 0.094(3) Uani 1 1 d D . . . .
H4 H 1.6133 0.2395 1.1957 0.113 Uiso 1 1 calc R U . . .
N5 N 1.4783(5) 0.3952(6) 1.2453(4) 0.0657(18) Uani 1 1 d . . . . .
H5C H 1.4498 0.4313 1.2160 0.079 Uiso 1 1 calc R U . . .
H5D H 1.4513 0.4179 1.2778 0.079 Uiso 1 1 calc R U . . .
N6 N 0.7169(4) 0.3060(4) 1.0311(2) 0.0224(11) Uani 1 1 d . . . . .
N7 N 0.6784(5) 0.3477(4) 1.0716(2) 0.0283(12) Uani 1 1 d . . . . .
N8 N 0.6411(6) 0.3872(7) 1.1092(3) 0.065(3) Uani 1 1 d . . . . .
N9 N 0.6980(4) 0.0978(4) 0.9966(2) 0.0216(11) Uani 1 1 d . . . . .
N10 N 0.6549(5) 0.0467(4) 1.0320(3) 0.0384(15) Uani 1 1 d . . . . .
N11 N 0.6129(7) 0.0001(7) 1.0659(5) 0.086(3) Uani 1 1 d . . . . .
N12 N 0.8126(4) 0.2589(4) 0.9350(2) 0.0221(11) Uani 1 1 d . . . . .
N13 N 0.8531(4) 0.2551(4) 0.8888(2) 0.0232(11) Uani 1 1 d . . . . .
N14 N 0.8895(6) 0.2482(6) 0.8442(3) 0.0490(19) Uani 1 1 d . . . . .
N15 N 0.8524(5) 0.0027(4) 0.9193(3) 0.0333(14) Uani 1 1 d . . . . .
N16 N 0.7651(5) -0.0179(4) 0.8965(3) 0.0308(13) Uani 1 1 d . . . . .
N17 N 0.6840(5) -0.0424(5) 0.8743(3) 0.0454(17) Uani 1 1 d . . . . .
N18 N 0.9420(4) 0.3768(4) 1.0771(2) 0.0244(12) Uani 1 1 d . . . . .
N19 N 0.9172(4) 0.3742(4) 1.1274(2) 0.0272(12) Uani 1 1 d . . . . .
N20 N 0.8953(6) 0.3711(6) 1.1744(3) 0.0460(17) Uani 1 1 d . . . . .
N21 N 1.0039(4) 0.3907(4) 0.9746(2) 0.0236(11) Uani 1 1 d . . . . .
N22 N 1.0552(5) 0.3718(4) 0.9331(2) 0.0299(13) Uani 1 1 d . . . . .
N23 N 1.1076(7) 0.3546(8) 0.8957(4) 0.080(3) Uani 1 1 d . . . . .
N24 N 0.9014(4) 0.1259(4) 1.0672(2) 0.0256(12) Uani 1 1 d . . . . .
N25 N 0.8423(4) 0.1392(4) 1.1070(2) 0.0266(12) Uani 1 1 d . . . . .
N26 N 0.7856(6) 0.1517(6) 1.1435(3) 0.0477(18) Uani 1 1 d . . . . .
N27 N 1.0154(4) 0.1225(4) 0.9800(2) 0.0245(12) Uani 1 1 d . . . . .
N28 N 1.0660(4) 0.1104(4) 0.9372(2) 0.0217(11) Uani 1 1 d . . . . .
N29 N 1.1117(6) 0.0974(6) 0.8965(3) 0.0484(18) Uani 1 1 d . . . . .
N30 N 0.7993(4) 0.5072(4) 0.9867(2) 0.0239(11) Uani 1 1 d . . . . .
N31 N 0.7068(5) 0.5364(4) 0.9848(2) 0.0282(12) Uani 1 1 d . . . . .
N32 N 0.6173(6) 0.5602(5) 0.9834(4) 0.058(2) Uani 1 1 d . . . . .
N33 N 1.1584(4) 0.4224(4) 1.1277(2) 0.0280(12) Uani 1 1 d . . . . .
N34 N 1.2230(5) 0.4854(4) 1.1444(2) 0.0278(12) Uani 1 1 d . . . . .
N35 N 1.2860(6) 0.5413(5) 1.1614(3) 0.0509(19) Uani 1 1 d . . . . .
N36 N 0.9078(4) -0.1991(4) 0.8574(2) 0.0190(10) Uani 1 1 d . . . . .
N37 N 0.9371(4) -0.1578(4) 0.8141(2) 0.0252(12) Uani 1 1 d . . . . .
N38 N 0.9657(6) -0.1202(6) 0.7736(3) 0.056(2) Uani 1 1 d . . . . .
N39 N 0.8076(4) -0.2337(4) 0.9489(2) 0.0239(11) Uani 1 1 d . . . . .
N40 N 0.7558(6) -0.2254(8) 0.9909(3) 0.073(2) Uani 1 1 d . . . . .
N41 N 0.7067(6) -0.2180(8) 1.0306(3) 0.073(2) Uani 1 1 d . . . . .
N42 N 1.3979(4) 0.2738(4) 1.1257(2) 0.0285(13) Uani 1 1 d . . . . .
N43 N 1.4457(4) 0.2395(4) 1.0860(2) 0.0281(12) Uani 1 1 d . . . . .
N44 N 1.4942(5) 0.2076(5) 1.0493(3) 0.0425(16) Uani 1 1 d . . . . .
N45 N 1.2754(4) 0.2764(5) 1.2180(2) 0.0292(13) Uani 1 1 d . . . . .
N46 N 1.2171(5) 0.3216(5) 1.2499(2) 0.0337(14) Uani 1 1 d . . . . .
N47 N 1.1612(7) 0.3627(7) 1.2794(3) 0.061(2) Uani 1 1 d . . . . .
Cu1 Cu 0.62608(6) 0.22741(6) 0.97079(3) 0.02042(18) Uani 1 1 d . . . . .
Cu2 Cu 0.85933(6) 0.34546(5) 1.00179(3) 0.01572(16) Uani 1 1 d . . . . .
Cu3 Cu 0.85725(6) 0.09225(5) 0.98630(3) 0.01917(17) Uani 1 1 d . . . . .
Cu4 Cu 0.94354(6) -0.15764(5) 0.93819(3) 0.01597(16) Uani 1 1 d . . . . .
Cu5 Cu 1.08378(6) 0.42445(5) 1.05097(3) 0.02016(17) Uani 1 1 d . . . . .
Cu6 Cu 1.24018(6) 0.25972(5) 1.13382(3) 0.01906(17) Uani 1 1 d . . . . .
Cu7 Cu 1.43481(7) 0.25683(6) 1.23426(4) 0.0295(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.407(9) . ?
C1 C3A 1.486(11) . ?
C1 N1 1.516(7) . ?
C2 C3 1.505(10) . ?
C2 N2 1.530(8) . ?
C4 C5 1.468(9) . ?
C4 N3 1.534(8) . ?
C5 N4 1.427(9) . ?
C6 C7 1.400(7) . ?
C6 N4 1.439(7) . ?
C7 N5 1.469(6) . ?
N1 Cu1 1.997(6) . ?
N2 Cu1 2.005(6) . ?
N3 Cu7 2.015(6) . ?
N4 Cu7 2.018(9) . ?
N5 Cu7 1.951(7) . ?
N6 N7 1.208(7) . ?
N6 Cu2 1.979(5) . ?
N6 Cu1 2.039(5) . ?
N7 N8 1.135(8) . ?
N9 N10 1.212(8) . ?
N9 Cu3 1.984(5) . ?
N9 Cu1 2.032(5) . ?
N10 N11 1.145(9) . ?
N12 N13 1.201(7) . ?
N12 Cu2 1.997(5) . ?
N13 N14 1.149(8) . ?
N15 N16 1.204(8) . ?
N15 Cu3 1.961(5) . ?
N15 Cu4 2.460(6) . ?
N16 N17 1.146(8) . ?
N18 N19 1.215(7) . ?
N18 Cu5 1.979(5) . ?
N18 Cu2 2.017(5) . ?
N19 N20 1.134(8) . ?
N21 N22 1.200(7) . ?
N21 Cu2 2.008(5) . ?
N21 Cu5 2.028(5) . ?
N22 N23 1.128(9) . ?
N24 N25 1.214(7) . ?
N24 Cu4 1.962(5) 3_757 ?
N24 Cu3 1.974(5) . ?
N25 N26 1.132(8) . ?
N27 N28 1.205(7) . ?
N27 Cu4 1.991(5) 3_757 ?
N27 Cu3 1.998(5) . ?
N28 N29 1.133(8) . ?
N30 N31 1.201(7) . ?
N30 Cu5 1.948(5) 3_767 ?
N30 Cu2 2.320(5) . ?
N31 N32 1.144(8) . ?
N33 N34 1.212(8) . ?
N33 Cu5 1.957(5) . ?
N33 Cu6 2.411(6) . ?
N34 N35 1.136(8) . ?
N36 N37 1.214(7) . ?
N36 Cu4 1.979(5) . ?
N36 Cu6 2.013(5) 3_757 ?
N37 N38 1.136(8) . ?
N39 N40 1.193(8) . ?
N39 Cu4 1.985(5) . ?
N39 Cu6 2.003(5) 3_757 ?
N40 N41 1.127(10) . ?
N42 N43 1.205(8) . ?
N42 Cu6 1.965(5) . ?
N43 N44 1.145(8) . ?
N45 N46 1.216(8) . ?
N45 Cu6 1.986(5) . ?
N45 Cu7 1.994(6) . ?
N46 N47 1.134(9) . ?
Cu4 N24 1.962(5) 3_757 ?
Cu4 N27 1.991(5) 3_757 ?
Cu5 N30 1.948(5) 3_767 ?
Cu6 N39 2.003(5) 3_757 ?
Cu6 N36 2.013(5) 3_757 ?

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 C3A 108.4(10) . . ?
C2 C1 N1 117.3(8) . . ?
C3A C1 N1 130.4(12) . . ?
C1 C2 C3 106.9(8) . . ?
C1 C2 N2 115.4(8) . . ?
C3 C2 N2 133.9(10) . . ?
C5 C4 N3 109.4(8) . . ?
N4 C5 C4 110.0(7) . . ?
C7 C6 N4 111.4(6) . . ?
C6 C7 N5 113.6(7) . . ?
C1 N1 Cu1 109.8(5) . . ?
C2 N2 Cu1 110.0(6) . . ?
C4 N3 Cu7 107.1(5) . . ?
C5 N4 C6 125.0(7) . . ?
C5 N4 Cu7 111.2(7) . . ?
C6 N4 Cu7 111.2(6) . . ?
C7 N5 Cu7 112.7(5) . . ?
N7 N6 Cu2 121.8(4) . . ?
N7 N6 Cu1 123.3(4) . . ?
Cu2 N6 Cu1 111.6(2) . . ?
N8 N7 N6 179.1(8) . . ?
N10 N9 Cu3 121.8(4) . . ?
N10 N9 Cu1 119.1(5) . . ?
Cu3 N9 Cu1 114.5(2) . . ?
N11 N10 N9 178.6(9) . . ?
N13 N12 Cu2 126.6(4) . . ?
N14 N13 N12 177.3(7) . . ?
N16 N15 Cu3 118.7(5) . . ?
N16 N15 Cu4 105.3(4) . . ?
Cu3 N15 Cu4 113.8(3) . . ?
N17 N16 N15 176.4(7) . . ?
N19 N18 Cu5 124.5(4) . . ?
N19 N18 Cu2 132.9(4) . . ?
Cu5 N18 Cu2 102.5(2) . . ?
N20 N19 N18 179.0(8) . . ?
N22 N21 Cu2 133.8(4) . . ?
N22 N21 Cu5 119.5(4) . . ?
Cu2 N21 Cu5 101.1(2) . . ?
N23 N22 N21 176.8(8) . . ?
N25 N24 Cu4 129.4(4) . 3_757 ?
N25 N24 Cu3 127.3(4) . . ?
Cu4 N24 Cu3 102.3(2) 3_757 . ?
N26 N25 N24 178.8(7) . . ?
N28 N27 Cu4 134.0(4) . 3_757 ?
N28 N27 Cu3 125.1(4) . . ?
Cu4 N27 Cu3 100.4(2) 3_757 . ?
N29 N28 N27 178.2(7) . . ?
N31 N30 Cu5 123.2(4) . 3_767 ?
N31 N30 Cu2 127.3(4) . . ?
Cu5 N30 Cu2 105.9(2) 3_767 . ?
N32 N31 N30 177.2(7) . . ?
N34 N33 Cu5 123.3(4) . . ?
N34 N33 Cu6 110.6(4) . . ?
Cu5 N33 Cu6 104.0(2) . . ?
N35 N34 N33 177.0(7) . . ?
N37 N36 Cu4 126.0(4) . . ?
N37 N36 Cu6 125.1(4) . 3_757 ?
Cu4 N36 Cu6 100.3(2) . 3_757 ?
N38 N37 N36 178.9(8) . . ?
N40 N39 Cu4 122.6(5) . . ?
N40 N39 Cu6 130.6(5) . 3_757 ?
Cu4 N39 Cu6 100.4(2) . 3_757 ?
N41 N40 N39 179.7(11) . . ?
N43 N42 Cu6 123.7(4) . . ?
N44 N43 N42 177.8(7) . . ?
N46 N45 Cu6 123.0(5) . . ?
N46 N45 Cu7 123.7(5) . . ?
Cu6 N45 Cu7 109.5(2) . . ?
N47 N46 N45 178.8(8) . . ?
N1 Cu1 N2 87.2(3) . . ?
N1 Cu1 N9 89.4(2) . . ?
N2 Cu1 N9 175.7(2) . . ?
N1 Cu1 N6 173.0(2) . . ?
N2 Cu1 N6 91.4(3) . . ?
N9 Cu1 N6 91.7(2) . . ?
N6 Cu2 N12 83.3(2) . . ?
N6 Cu2 N21 177.4(2) . . ?
N12 Cu2 N21 99.2(2) . . ?
N6 Cu2 N18 100.2(2) . . ?
N12 Cu2 N18 154.6(2) . . ?
N21 Cu2 N18 77.9(2) . . ?
N6 Cu2 N30 91.3(2) . . ?
N12 Cu2 N30 110.7(2) . . ?
N21 Cu2 N30 87.0(2) . . ?
N18 Cu2 N30 94.4(2) . . ?
N15 Cu3 N24 152.3(2) . . ?
N15 Cu3 N9 97.2(2) . . ?
N24 Cu3 N9 96.0(2) . . ?
N15 Cu3 N27 93.4(2) . . ?
N24 Cu3 N27 78.4(2) . . ?
N9 Cu3 N27 165.8(2) . . ?
N24 Cu4 N36 99.9(2) 3_757 . ?
N24 Cu4 N39 161.0(2) 3_757 . ?
N36 Cu4 N39 79.8(2) . . ?
N24 Cu4 N27 78.8(2) 3_757 3_757 ?
N36 Cu4 N27 176.8(2) . 3_757 ?
N39 Cu4 N27 100.4(2) . 3_757 ?
N24 Cu4 N15 103.5(2) 3_757 . ?
N36 Cu4 N15 90.1(2) . . ?
N39 Cu4 N15 95.5(2) . . ?
N27 Cu4 N15 93.0(2) 3_757 . ?
N30 Cu5 N33 95.1(2) 3_767 . ?
N30 Cu5 N18 165.9(2) 3_767 . ?
N33 Cu5 N18 95.6(2) . . ?
N30 Cu5 N21 93.0(2) 3_767 . ?
N33 Cu5 N21 166.1(2) . . ?
N18 Cu5 N21 78.3(2) . . ?
N42 Cu6 N45 85.1(2) . . ?
N42 Cu6 N39 99.8(2) . 3_757 ?
N45 Cu6 N39 174.2(2) . 3_757 ?
N42 Cu6 N36 161.6(2) . 3_757 ?
N45 Cu6 N36 95.8(2) . 3_757 ?
N39 Cu6 N36 78.6(2) 3_757 3_757 ?
N42 Cu6 N33 108.5(2) . . ?
N45 Cu6 N33 91.4(2) . . ?
N39 Cu6 N33 90.1(2) 3_757 . ?
N36 Cu6 N33 89.87(19) 3_757 . ?
N5 Cu7 N45 99.1(3) . . ?
N5 Cu7 N3 163.8(3) . . ?
N45 Cu7 N3 95.3(3) . . ?
N5 Cu7 N4 82.5(3) . . ?
N45 Cu7 N4 170.8(4) . . ?
N3 Cu7 N4 84.4(3) . . ?

_refine_diff_density_max         2.814
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_Compound_II
_database_code_depnum_ccdc_archive 'CCDC 1435116'
_audit_update_record             
;
2016-01-30 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            Mixedamine2
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H24 Cu7 N47'
_chemical_formula_sum            'C8 H24 Cu7 N47'
_chemical_formula_weight         1223.52

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.333(2)
_cell_length_b                   13.499(3)
_cell_length_c                   23.155(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.365(9)
_cell_angle_gamma                90
_cell_volume                     3848.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7569
_cell_measurement_theta_min      1.747
_cell_measurement_theta_max      25.998

_exptl_crystal_description       block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_F_000             2416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.876
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57433
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7569
_reflns_number_gt                6654
_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       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+59.7497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7569
_refine_ls_number_parameters     521
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.106
_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
C1 C 0.4786(10) 0.2201(9) -0.1287(4) 0.062(3) Uani 1 1 d D . . . .
H1 H 0.4147 0.2108 -0.1060 0.074 Uiso 1 1 calc R U . A 2
C2 C 0.4964(8) 0.3221(7) -0.1165(4) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.5568 0.3374 -0.1406 0.059 Uiso 1 1 calc R U . B 1
C3 C 0.4123(10) 0.3870(9) -0.1406(6) 0.043(3) Uani 0.764(16) 1 d . . P C 1
H3A H 0.4300 0.4543 -0.1305 0.065 Uiso 0.764(16) 1 calc R U P C 1
H3B H 0.4069 0.3802 -0.1819 0.065 Uiso 0.764(16) 1 calc R U P C 1
H3C H 0.3442 0.3696 -0.1253 0.065 Uiso 0.764(16) 1 calc R U P C 1
C3A C 0.4410(12) 0.1614(17) -0.1800(7) 0.062(3) Uani 0.236(16) 1 d D . P C 2
H3A1 H 0.4402 0.0924 -0.1700 0.092 Uiso 0.236(16) 1 calc R U P C 2
H3A2 H 0.3690 0.1820 -0.1928 0.092 Uiso 0.236(16) 1 calc R U P C 2
H3A3 H 0.4893 0.1718 -0.2105 0.092 Uiso 0.236(16) 1 calc R U P C 2
C4 C 1.4986(11) 0.0550(11) 0.2611(6) 0.142(7) Uani 1 1 d D . . . .
H4A H 1.4894 -0.0135 0.2491 0.170 Uiso 1 1 calc R U . . .
H4B H 1.5048 0.0573 0.3031 0.170 Uiso 1 1 calc R U . . .
C5 C 1.5984(13) 0.0981(8) 0.2367(7) 0.142(7) Uani 1 1 d D . . . .
H5A H 1.6033 0.0749 0.1973 0.170 Uiso 1 1 calc R U . . .
H5B H 1.6621 0.0746 0.2593 0.170 Uiso 1 1 calc R U . . .
C6 C 1.6787(13) 0.2605(11) 0.2732(8) 0.127(6) Uani 1 1 d D U . . .
H6A H 1.7504 0.2358 0.2657 0.153 Uiso 1 1 calc R U . . .
H6B H 1.6662 0.2489 0.3136 0.153 Uiso 1 1 calc R U . . .
C7 C 1.6712(9) 0.3670(10) 0.2600(6) 0.080(4) Uani 1 1 d D U . . .
H7A H 1.6902 0.3735 0.2202 0.096 Uiso 1 1 calc R U . . .
H7B H 1.7296 0.3980 0.2834 0.096 Uiso 1 1 calc R U . . .
C8 C 1.5757(8) 0.4310(8) 0.2656(7) 0.091(5) Uani 1 1 d D . . . .
H8A H 1.5632 0.4384 0.3064 0.109 Uiso 1 1 calc R U . . .
H8B H 1.5918 0.4961 0.2507 0.109 Uiso 1 1 calc R U . . .
N1 N 0.5536(5) 0.1544(5) -0.0949(3) 0.0331(16) Uani 1 1 d . . . . .
H1C H 0.6036 0.1315 -0.1177 0.040 Uiso 1 1 calc R U . . .
H1D H 0.5168 0.1027 -0.0823 0.040 Uiso 1 1 calc R U . . .
N2 N 0.5454(7) 0.3401(6) -0.0581(3) 0.051(2) Uani 1 1 d . . . . .
H2A H 0.4932 0.3549 -0.0345 0.061 Uiso 1 1 calc R U . . .
H2B H 0.5898 0.3919 -0.0590 0.061 Uiso 1 1 calc R U . . .
N3 N 1.4069(7) 0.1136(5) 0.2393(3) 0.050(2) Uani 1 1 d D . . . .
H3D H 1.3520 0.1048 0.2621 0.060 Uiso 1 1 calc R U . . .
H3E H 1.3855 0.0922 0.2041 0.060 Uiso 1 1 calc R U . . .
N4 N 1.5980(10) 0.2110(8) 0.2370(7) 0.107(5) Uani 1 1 d D U . . .
H4 H 1.6190 0.2274 0.1980 0.128 Uiso 1 1 calc R U . . .
N5 N 1.4783(8) 0.3956(6) 0.2364(7) 0.107(5) Uani 1 1 d D . . . .
H5C H 1.4799 0.4147 0.1997 0.128 Uiso 1 1 calc R U . . .
H5D H 1.4234 0.4278 0.2513 0.128 Uiso 1 1 calc R U . . .
N6 N 0.7196(5) 0.3028(4) 0.0317(3) 0.0194(12) Uani 1 1 d . . . . .
N7 N 0.6835(6) 0.3411(7) 0.0737(3) 0.0463(15) Uani 1 1 d . . . . .
N8 N 0.6483(6) 0.3725(7) 0.1137(3) 0.0463(15) Uani 1 1 d . . . . .
N9 N 0.7027(5) 0.0966(4) -0.0014(3) 0.0211(13) Uani 1 1 d . . . . .
N10 N 0.6587(6) 0.0423(6) 0.0316(4) 0.0588(19) Uani 1 1 d . . . . .
N11 N 0.6169(6) -0.0070(6) 0.0634(4) 0.0588(19) Uani 1 1 d . . . . .
N12 N 0.8128(5) 0.2577(4) -0.0647(3) 0.0222(13) Uani 1 1 d . . . . .
N13 N 0.8544(5) 0.2530(4) -0.1098(2) 0.0198(13) Uani 1 1 d . . . . .
N14 N 0.8912(7) 0.2456(6) -0.1538(3) 0.0398(18) Uani 1 1 d . . . . .
N15 N 0.8539(5) 0.0021(5) -0.0784(3) 0.0317(16) Uani 1 1 d . . . . .
N16 N 0.7662(6) -0.0164(5) -0.1019(3) 0.0402(19) Uani 1 1 d . . . . .
N17 N 0.6834(7) -0.0389(6) -0.1243(4) 0.060(3) Uani 1 1 d . . . . .
N18 N 0.9449(4) 0.3765(5) 0.0763(2) 0.0204(13) Uani 1 1 d . . . . .
N19 N 0.9236(5) 0.3691(4) 0.1263(3) 0.0200(13) Uani 1 1 d . . . . .
N20 N 0.9040(6) 0.3614(6) 0.1733(3) 0.0358(17) Uani 1 1 d . . . . .
N21 N 1.0027(5) 0.3918(5) -0.0265(3) 0.0216(13) Uani 1 1 d . . . . .
N22 N 1.0521(6) 0.3746(7) -0.0679(3) 0.0463(15) Uani 1 1 d . . . . .
N23 N 1.1031(6) 0.3594(7) -0.1056(3) 0.0463(15) Uani 1 1 d . . . . .
N24 N 0.9053(5) 0.1276(5) 0.0685(3) 0.0240(13) Uani 1 1 d . . . . .
N25 N 0.8469(5) 0.1335(5) 0.1083(3) 0.0281(15) Uani 1 1 d . . . . .
N26 N 0.7914(7) 0.1399(8) 0.1455(4) 0.060(3) Uani 1 1 d . . . . .
N27 N 1.0163(5) 0.1263(5) -0.0185(3) 0.0240(14) Uani 1 1 d . . . . .
N28 N 1.0706(5) 0.1115(4) -0.0593(3) 0.0235(13) Uani 1 1 d . . . . .
N29 N 1.1219(8) 0.0965(7) -0.0973(4) 0.061(3) Uani 1 1 d . . . . .
N30 N 1.2006(5) 0.4934(4) 0.0116(3) 0.0230(13) Uani 1 1 d . . . . .
N31 N 1.2942(5) 0.4674(4) 0.0173(3) 0.0271(14) Uani 1 1 d . . . . .
N32 N 1.3835(6) 0.4445(6) 0.0225(4) 0.053(2) Uani 1 1 d . . . . .
N33 N 1.1620(5) 0.4205(5) 0.1257(3) 0.0250(14) Uani 1 1 d . . . . .
N34 N 1.2193(5) 0.4866(4) 0.1449(3) 0.0245(14) Uani 1 1 d . . . . .
N35 N 1.2760(7) 0.5458(6) 0.1640(4) 0.050(2) Uani 1 1 d . . . . .
N36 N 1.0990(4) 0.1985(4) 0.1437(2) 0.0179(12) Uani 1 1 d . . . . .
N37 N 1.0713(7) 0.1631(7) 0.1876(3) 0.0573(18) Uani 1 1 d . . . . .
N38 N 1.0455(7) 0.1332(7) 0.2309(3) 0.0573(18) Uani 1 1 d . . . . .
N39 N 1.1964(5) 0.2328(5) 0.0525(3) 0.0272(14) Uani 1 1 d . . . . .
N40 N 1.2460(7) 0.2323(8) 0.0104(3) 0.0596(19) Uani 1 1 d . . . . .
N41 N 1.2909(7) 0.2397(8) -0.0301(3) 0.0596(19) Uani 1 1 d . . . . .
N42 N 1.4017(5) 0.2692(5) 0.1284(3) 0.0304(15) Uani 1 1 d . . . . .
N43 N 1.4492(5) 0.2346(5) 0.0880(3) 0.0302(15) Uani 1 1 d . . . . .
N44 N 1.4974(6) 0.2022(7) 0.0515(3) 0.045(2) Uani 1 1 d . . . . .
N45 N 1.2807(5) 0.2832(6) 0.2178(3) 0.0318(16) Uani 1 1 d . . . . .
N46 N 1.2216(7) 0.3213(8) 0.2511(3) 0.0565(17) Uani 1 1 d . . . . .
N47 N 1.1665(7) 0.3583(8) 0.2823(3) 0.0565(17) Uani 1 1 d . . . . .
Cu1 Cu 0.62755(7) 0.22383(6) -0.02715(4) 0.0194(2) Uani 1 1 d . . . . .
Cu2 Cu 0.86049(6) 0.34372(6) 0.00173(3) 0.01412(18) Uani 1 1 d . . . . .
Cu3 Cu 0.85993(6) 0.09239(6) -0.01234(4) 0.01746(19) Uani 1 1 d . . . . .
Cu4 Cu 1.05990(6) 0.15742(6) 0.06347(3) 0.01458(18) Uani 1 1 d . . . . .
Cu5 Cu 1.08446(6) 0.42567(6) 0.04970(4) 0.01668(19) Uani 1 1 d . . . . .
Cu6 Cu 1.24422(7) 0.26305(7) 0.13444(4) 0.0218(2) Uani 1 1 d . . . . .
Cu7 Cu 1.44025(8) 0.25555(7) 0.23547(5) 0.0338(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.419(14) . ?
C1 N1 1.474(10) . ?
C1 C3A 1.480(9) . ?
C2 C3 1.444(14) . ?
C2 N2 1.469(10) . ?
C4 N3 1.446(9) . ?
C4 C5 1.501(9) . ?
C5 N4 1.524(8) . ?
C6 N4 1.429(9) . ?
C6 C7 1.472(9) . ?
C7 C8 1.472(9) . ?
C8 N5 1.426(7) . ?
N1 Cu1 2.001(7) . ?
N2 Cu1 1.980(7) . ?
N3 Cu7 1.963(7) . ?
N4 Cu7 2.035(12) . ?
N5 Cu7 1.947(8) . ?
N6 N7 1.208(9) . ?
N6 Cu2 1.987(6) . ?
N6 Cu1 2.025(6) . ?
N7 N8 1.129(10) . ?
N9 N10 1.211(9) . ?
N9 Cu3 1.971(6) . ?
N9 Cu1 2.025(6) . ?
N10 N11 1.139(11) . ?
N12 N13 1.192(8) . ?
N12 Cu2 1.989(6) . ?
N13 N14 1.143(9) . ?
N15 N16 1.207(9) . ?
N15 Cu3 1.955(6) . ?
N15 Cu4 2.417(6) 3_755 ?
N16 N17 1.159(10) . ?
N18 N19 1.207(8) . ?
N18 Cu5 1.976(6) . ?
N18 Cu2 2.012(6) . ?
N19 N20 1.135(9) . ?
N21 N22 1.187(9) . ?
N21 Cu2 2.016(6) . ?
N21 Cu5 2.033(6) . ?
N22 N23 1.126(10) . ?
N24 N25 1.204(9) . ?
N24 Cu4 1.959(6) . ?
N24 Cu3 1.981(6) . ?
N25 N26 1.134(10) . ?
N27 N28 1.205(8) . ?
N27 Cu4 1.988(6) . ?
N27 Cu3 1.996(6) . ?
N28 N29 1.133(9) . ?
N30 N31 1.206(9) . ?
N30 Cu5 1.954(6) . ?
N30 Cu2 2.339(6) 3_765 ?
N31 N32 1.143(9) . ?
N33 N34 1.207(8) . ?
N33 Cu5 1.953(6) . ?
N33 Cu6 2.359(6) . ?
N34 N35 1.135(9) . ?
N36 N37 1.192(9) . ?
N36 Cu4 1.972(6) . ?
N36 Cu6 2.015(6) . ?
N37 N38 1.143(10) . ?
N39 N40 1.182(10) . ?
N39 Cu6 1.995(6) . ?
N39 Cu4 1.996(6) . ?
N40 N41 1.119(10) . ?
N42 N43 1.226(9) . ?
N42 Cu6 1.957(6) . ?
N43 N44 1.148(10) . ?
N45 N46 1.206(10) . ?
N45 Cu6 1.975(6) . ?
N45 Cu7 2.021(7) . ?
N46 N47 1.136(11) . ?
Cu2 N30 2.339(6) 3_765 ?
Cu4 N15 2.417(6) 3_755 ?

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 N1 113.2(8) . . ?
C2 C1 C3A 135.8(12) . . ?
N1 C1 C3A 105.2(10) . . ?
C1 C2 C3 114.4(9) . . ?
C1 C2 N2 113.2(7) . . ?
C3 C2 N2 120.1(10) . . ?
N3 C4 C5 107.4(11) . . ?
C4 C5 N4 112.5(12) . . ?
N4 C6 C7 107.6(13) . . ?
C6 C7 C8 126.6(13) . . ?
N5 C8 C7 114.7(10) . . ?
C1 N1 Cu1 112.1(6) . . ?
C2 N2 Cu1 112.1(6) . . ?
C4 N3 Cu7 112.8(8) . . ?
C6 N4 C5 117.9(12) . . ?
C6 N4 Cu7 120.3(11) . . ?
C5 N4 Cu7 107.4(9) . . ?
C8 N5 Cu7 121.8(7) . . ?
N7 N6 Cu2 122.2(5) . . ?
N7 N6 Cu1 123.2(5) . . ?
Cu2 N6 Cu1 112.2(3) . . ?
N8 N7 N6 176.7(11) . . ?
N10 N9 Cu3 123.0(5) . . ?
N10 N9 Cu1 119.0(6) . . ?
Cu3 N9 Cu1 115.1(3) . . ?
N11 N10 N9 178.4(13) . . ?
N13 N12 Cu2 125.8(5) . . ?
N14 N13 N12 177.1(8) . . ?
N16 N15 Cu3 118.2(6) . . ?
N16 N15 Cu4 104.8(5) . 3_755 ?
Cu3 N15 Cu4 116.6(3) . 3_755 ?
N17 N16 N15 176.6(9) . . ?
N19 N18 Cu5 124.7(5) . . ?
N19 N18 Cu2 132.4(5) . . ?
Cu5 N18 Cu2 102.9(2) . . ?
N20 N19 N18 179.4(8) . . ?
N22 N21 Cu2 134.1(6) . . ?
N22 N21 Cu5 119.5(5) . . ?
Cu2 N21 Cu5 100.8(3) . . ?
N23 N22 N21 176.8(9) . . ?
N25 N24 Cu4 131.3(5) . . ?
N25 N24 Cu3 126.2(5) . . ?
Cu4 N24 Cu3 102.4(3) . . ?
N26 N25 N24 179.3(10) . . ?
N28 N27 Cu4 130.6(5) . . ?
N28 N27 Cu3 127.0(5) . . ?
Cu4 N27 Cu3 100.8(3) . . ?
N29 N28 N27 179.2(9) . . ?
N31 N30 Cu5 122.5(5) . . ?
N31 N30 Cu2 125.9(5) . 3_765 ?
Cu5 N30 Cu2 105.1(3) . 3_765 ?
N32 N31 N30 178.8(8) . . ?
N34 N33 Cu5 123.5(5) . . ?
N34 N33 Cu6 113.2(5) . . ?
Cu5 N33 Cu6 107.2(3) . . ?
N35 N34 N33 177.2(8) . . ?
N37 N36 Cu4 128.7(6) . . ?
N37 N36 Cu6 124.4(6) . . ?
Cu4 N36 Cu6 101.0(3) . . ?
N38 N37 N36 176.9(11) . . ?
N40 N39 Cu6 130.4(6) . . ?
N40 N39 Cu4 125.7(6) . . ?
Cu6 N39 Cu4 100.8(3) . . ?
N41 N40 N39 174.4(14) . . ?
N43 N42 Cu6 124.0(5) . . ?
N44 N43 N42 177.4(8) . . ?
N46 N45 Cu6 124.8(6) . . ?
N46 N45 Cu7 124.6(6) . . ?
Cu6 N45 Cu7 109.6(3) . . ?
N47 N46 N45 179.1(13) . . ?
N2 Cu1 N1 83.6(3) . . ?
N2 Cu1 N9 174.2(3) . . ?
N1 Cu1 N9 90.7(3) . . ?
N2 Cu1 N6 94.7(3) . . ?
N1 Cu1 N6 170.4(3) . . ?
N9 Cu1 N6 91.1(2) . . ?
N6 Cu2 N12 83.3(2) . . ?
N6 Cu2 N18 100.4(2) . . ?
N12 Cu2 N18 155.1(3) . . ?
N6 Cu2 N21 177.1(2) . . ?
N12 Cu2 N21 99.2(2) . . ?
N18 Cu2 N21 78.0(2) . . ?
N6 Cu2 N30 91.5(2) . 3_765 ?
N12 Cu2 N30 111.7(2) . 3_765 ?
N18 Cu2 N30 93.0(2) . 3_765 ?
N21 Cu2 N30 86.2(2) . 3_765 ?
N15 Cu3 N9 97.3(3) . . ?
N15 Cu3 N24 152.3(3) . . ?
N9 Cu3 N24 95.6(2) . . ?
N15 Cu3 N27 94.5(3) . . ?
N9 Cu3 N27 164.7(3) . . ?
N24 Cu3 N27 78.0(2) . . ?
N24 Cu4 N36 100.7(2) . . ?
N24 Cu4 N27 78.7(2) . . ?
N36 Cu4 N27 175.7(3) . . ?
N24 Cu4 N39 160.7(3) . . ?
N36 Cu4 N39 79.3(2) . . ?
N27 Cu4 N39 99.7(2) . . ?
N24 Cu4 N15 103.3(3) . 3_755 ?
N36 Cu4 N15 92.0(2) . 3_755 ?
N27 Cu4 N15 92.3(2) . 3_755 ?
N39 Cu4 N15 96.0(3) . 3_755 ?
N33 Cu5 N30 95.2(3) . . ?
N33 Cu5 N18 95.6(2) . . ?
N30 Cu5 N18 166.7(2) . . ?
N33 Cu5 N21 164.9(3) . . ?
N30 Cu5 N21 93.0(2) . . ?
N18 Cu5 N21 78.4(2) . . ?
N42 Cu6 N45 83.9(3) . . ?
N42 Cu6 N39 100.4(3) . . ?
N45 Cu6 N39 174.3(3) . . ?
N42 Cu6 N36 156.7(3) . . ?
N45 Cu6 N36 96.2(3) . . ?
N39 Cu6 N36 78.4(2) . . ?
N42 Cu6 N33 112.3(3) . . ?
N45 Cu6 N33 91.9(3) . . ?
N39 Cu6 N33 90.0(3) . . ?
N36 Cu6 N33 91.1(2) . . ?
N5 Cu7 N3 176.4(4) . . ?
N5 Cu7 N45 93.1(4) . . ?
N3 Cu7 N45 89.1(3) . . ?
N5 Cu7 N4 93.3(5) . . ?
N3 Cu7 N4 85.0(4) . . ?
N45 Cu7 N4 167.6(4) . . ?

_refine_diff_density_max         2.159
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.169

