# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_Structure_2
_database_code_depnum_ccdc_archive 'CCDC 1029318'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C60 H130 Cu3 N6 O13, 19(O)'
_chemical_formula_sum            'C60 H130 Cu3 N6 O32'
_chemical_compound_source        Synthesized
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue

_diffrn_ambient_temperature      298(2)
_chemical_formula_weight         1638.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 64 2 2'
_symmetry_int_tables_number      181
_chemical_absolute_configuration syn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+2/3'
'-y, x-y, z+1/3'
'-x, -y, z'
'-x+y, -x, z+2/3'
'y, -x+y, z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'y, x, -z+1/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'

_cell_length_a                   27.0118(2)
_cell_length_b                   27.0118(2)
_cell_length_c                   25.0254(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15813.2(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5010
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33522
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         66.88
_reflns_number_total             9306
_reflns_number_gt                9072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Wingx
_computing_publication_material  Wingx

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+9.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         9306
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2350
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_restrained_S_all      1.285
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.62380(19) -0.1163(2) -0.24421(18) 0.0341(9) Uani 1 1 d . . .
C2 C 0.6274(2) -0.0842(2) -0.19240(18) 0.0374(9) Uani 1 1 d . . .
H2 H 0.6560 -0.0437 -0.1968 0.045 Uiso 1 1 calc R . .
C3 C 0.5686(3) -0.0900(3) -0.1815(2) 0.0490(12) Uani 1 1 d . . .
H3A H 0.5419 -0.1292 -0.1715 0.059 Uiso 1 1 calc R . .
H3B H 0.5547 -0.0819 -0.2142 0.059 Uiso 1 1 calc R . .
C4 C 0.5697(4) -0.0494(4) -0.1367(2) 0.072(2) Uani 1 1 d . . .
H4 H 0.5870 -0.0558 -0.1050 0.086 Uiso 1 1 calc R . .
C5 C 0.5106(5) -0.0649(5) -0.1225(4) 0.102(4) Uani 1 1 d . . .
H5A H 0.4892 -0.1047 -0.1133 0.153 Uiso 1 1 calc R . .
H5B H 0.4928 -0.0576 -0.1524 0.153 Uiso 1 1 calc R . .
H5C H 0.5113 -0.0423 -0.0925 0.153 Uiso 1 1 calc R . .
C6 C 0.6060(5) 0.0135(4) -0.1519(3) 0.090(3) Uani 1 1 d . . .
H6A H 0.6438 0.0216 -0.1615 0.135 Uiso 1 1 calc R . .
H6B H 0.6083 0.0369 -0.1221 0.135 Uiso 1 1 calc R . .
H6C H 0.5889 0.0217 -0.1818 0.135 Uiso 1 1 calc R . .
C7 C 0.7064(2) -0.0797(2) -0.1391(2) 0.0397(10) Uani 1 1 d . . .
H7A H 0.7240 -0.0846 -0.1709 0.048 Uiso 1 1 calc R . .
H7B H 0.7140 -0.0985 -0.1098 0.048 Uiso 1 1 calc R . .
C8 C 0.7342(2) -0.01627(19) -0.12669(19) 0.0400(10) Uani 1 1 d . . .
C9 C 0.7226(3) 0.0018(2) -0.0790(2) 0.0546(15) Uani 1 1 d . . .
H9 H 0.6991 -0.0253 -0.0540 0.066 Uiso 1 1 calc R . .
C10 C 0.7706(3) 0.0243(2) -0.1628(2) 0.0492(12) Uani 1 1 d . . .
H10 H 0.7794 0.0127 -0.1947 0.059 Uiso 1 1 calc R . .
C11 C 0.7451(3) 0.0598(2) -0.0674(2) 0.0548(15) Uani 1 1 d . . .
H11 H 0.7363 0.0710 -0.0354 0.066 Uiso 1 1 calc R . .
C12 C 0.7946(3) 0.0831(2) -0.1520(2) 0.0536(14) Uani 1 1 d . . .
H12 H 0.8192 0.1101 -0.1765 0.064 Uiso 1 1 calc R . .
C13 C 0.7811(2) 0.1007(2) -0.10452(19) 0.0435(11) Uani 1 1 d . . .
C14 C 0.8049(2) 0.1632(2) -0.0925(2) 0.0443(11) Uani 1 1 d . . .
H14A H 0.8246 0.1852 -0.1240 0.053 Uiso 1 1 calc R . .
H14B H 0.7734 0.1698 -0.0853 0.053 Uiso 1 1 calc R . .
C15 C 0.9450(3) 0.2449(3) -0.0755(3) 0.0595(15) Uani 1 1 d . . .
C16 C 0.8995(2) 0.1853(2) -0.0568(2) 0.0483(12) Uani 1 1 d . . .
H16 H 0.8934 0.1575 -0.0849 0.058 Uiso 1 1 calc R . .
C17 C 0.9227(3) 0.1711(3) -0.0071(3) 0.0566(13) Uani 1 1 d . B .
H17A H 0.9623 0.1822 -0.0133 0.068 Uiso 1 1 calc R . .
H17B H 0.9217 0.1938 0.0225 0.068 Uiso 1 1 calc R . .
C21 C 0.7683(3) 0.2770(2) -0.0145(2) 0.0454(11) Uani 1 1 d . . .
C22 C 0.8137(3) 0.3386(2) -0.0296(2) 0.0462(11) Uani 1 1 d . . .
H22 H 0.7970 0.3549 -0.0538 0.055 Uiso 1 1 calc R . .
C23 C 0.8338(3) 0.3737(2) 0.0216(3) 0.0566(14) Uani 1 1 d . . .
H23A H 0.8006 0.3646 0.0435 0.068 Uiso 1 1 calc R . .
H23B H 0.8575 0.3626 0.0414 0.068 Uiso 1 1 calc R . .
C24 C 0.8673(3) 0.4381(3) 0.0125(4) 0.076(2) Uani 1 1 d . . .
H24 H 0.8993 0.4464 -0.0114 0.091 Uiso 1 1 calc R . .
C25 C 0.8918(6) 0.4687(4) 0.0642(5) 0.120(4) Uani 1 1 d . . .
H25A H 0.9131 0.5091 0.0579 0.180 Uiso 1 1 calc R . .
H25B H 0.9167 0.4564 0.0790 0.180 Uiso 1 1 calc R . .
H25C H 0.8614 0.4601 0.0889 0.180 Uiso 1 1 calc R . .
C26 C 0.8318(6) 0.4608(4) -0.0136(7) 0.133(5) Uani 1 1 d . . .
H26A H 0.8162 0.4409 -0.0466 0.199 Uiso 1 1 calc R . .
H26B H 0.8555 0.5009 -0.0206 0.199 Uiso 1 1 calc R . .
H26C H 0.8012 0.4549 0.0099 0.199 Uiso 1 1 calc R . .
C27 C 0.8540(3) 0.3302(2) -0.1166(2) 0.0472(12) Uani 1 1 d . . .
H27A H 0.8844 0.3254 -0.1319 0.057 Uiso 1 1 calc R . .
H27B H 0.8180 0.2959 -0.1241 0.057 Uiso 1 1 calc R . .
C28 C 0.8542(2) 0.3799(2) -0.14278(19) 0.0429(11) Uani 1 1 d . . .
C29 C 0.9052(2) 0.4292(2) -0.15468(18) 0.0387(10) Uani 1 1 d . . .
H29 H 0.9398 0.4311 -0.1466 0.046 Uiso 1 1 calc R . .
C30 C 0.8032(2) 0.3788(3) -0.1560(3) 0.0614(16) Uani 1 1 d . . .
H30 H 0.7685 0.3456 -0.1500 0.074 Uiso 1 1 calc R . .
O1 O 0.62777(15) -0.16134(14) -0.23986(12) 0.0374(7) Uani 1 1 d . . .
O2 O 0.61839(16) -0.09668(15) -0.28666(12) 0.0408(7) Uani 1 1 d . . .
O3 O 0.93483(17) 0.28587(15) -0.06799(15) 0.0484(8) Uani 1 1 d . . .
O4 O 0.9887(3) 0.2501(3) -0.0963(3) 0.104(2) Uani 1 1 d . . .
O5 O 0.78523(15) 0.24053(13) -0.01097(14) 0.0422(8) Uani 1 1 d . . .
O6 O 0.71940(18) 0.26720(18) -0.0036(2) 0.0585(10) Uani 1 1 d . . .
O7 O 0.5283(2) -0.23583(12) -0.1667 0.0571(13) Uani 1 2 d S . .
O8 O 0.4624(4) -0.3208(4) -0.2342(4) 0.134(3) Uani 1 1 d . . .
O9 O 0.6242(3) 0.0098(2) -0.2958(2) 0.0731(13) Uani 1 1 d . . .
O11 O 0.72864(17) 0.12899(15) 0.03744(15) 0.0501(9) Uani 1 1 d . . .
O12 O 0.66698(18) 0.3340(4) 0.0000 0.086(2) Uani 1 2 d S . .
O13 O 0.7104(6) 0.3927(7) 0.0963(6) 0.196(6) Uani 1 1 d . . .
O14 O 0.9878(2) 0.44247(17) -0.04230(17) 0.0607(11) Uani 1 1 d . . .
O15 O 1.0200(2) 0.38733(19) -0.11537(18) 0.0642(11) Uani 1 1 d . . .
O16 O 1.1293(4) 0.4104(5) -0.0807(5) 0.148(4) Uani 1 1 d . . .
O10 O 0.7306(8) 0.1085(6) -0.3041(4) 0.229(8) Uani 1 1 d . . .
O17 O 0.8965(5) 0.2123(9) -0.2105(6) 0.283(12) Uani 1 1 d . . .
Cu1 Cu 0.62195(4) -0.18902(2) -0.1667 0.0315(2) Uani 1 2 d S . .
Cu2 Cu 0.86294(3) 0.26566(3) -0.03297(3) 0.0358(2) Uani 1 1 d . . .
N1 N 0.64454(18) -0.10812(16) -0.14741(15) 0.0348(8) Uani 1 1 d . . .
H1 H 0.6267 -0.1075 -0.1168 0.042 Uiso 1 1 calc R . .
N2 N 0.84512(18) 0.18456(16) -0.04649(15) 0.0380(8) Uani 1 1 d . . .
H2A H 0.8278 0.1627 -0.0172 0.046 Uiso 1 1 calc R . .
N3 N 0.8622(2) 0.33693(17) -0.05689(16) 0.0419(9) Uani 1 1 d . . .
H3 H 0.8960 0.3687 -0.0488 0.050 Uiso 1 1 calc R . .
C20 C 0.9149(5) 0.0993(4) 0.0614(3) 0.083(2) Uani 1 1 d . B .
H20A H 0.8938 0.0597 0.0714 0.124 Uiso 1 1 calc R . .
H20B H 0.9121 0.1222 0.0892 0.124 Uiso 1 1 calc R . .
H20C H 0.9544 0.1104 0.0561 0.124 Uiso 1 1 calc R . .
C18 C 0.8901(5) 0.1083(3) 0.0089(3) 0.085(3) Uani 1 1 d . . .
H18A H 0.8485 0.0915 0.0091 0.102 Uiso 0.50 1 calc PR A 1
C19A C 0.9139(8) 0.0803(8) -0.0358(7) 0.076(4) Uiso 0.50 1 d P B 1
H19A H 0.8958 0.0397 -0.0302 0.115 Uiso 0.50 1 calc PR B 1
H19B H 0.9545 0.0971 -0.0321 0.115 Uiso 0.50 1 calc PR B 1
H19C H 0.9051 0.0877 -0.0710 0.115 Uiso 0.50 1 calc PR B 1
C19B C 0.8746(7) 0.0607(7) -0.0333(6) 0.069(3) Uiso 0.50 1 d P B 2
H19D H 0.8550 0.0240 -0.0162 0.103 Uiso 0.50 1 calc PR B 2
H19E H 0.9089 0.0657 -0.0498 0.103 Uiso 0.50 1 calc PR B 2
H19F H 0.8503 0.0629 -0.0601 0.103 Uiso 0.50 1 calc PR B 2
H18B H 0.865(8) 0.053(8) 0.074(7) 0.082 Uiso 0.50 1 d P C 2


_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 O2 1.228(6) . ?
C1 O1 1.279(5) . ?
C1 C2 1.536(6) . ?
C2 N1 1.483(6) . ?
C2 C3 1.540(7) . ?
C3 C4 1.557(8) . ?
C4 C5 1.477(13) . ?
C4 C6 1.527(13) . ?
C7 N1 1.463(7) . ?
C7 C8 1.520(6) . ?
C8 C10 1.381(7) . ?
C8 C9 1.385(7) . ?
C9 C11 1.396(7) . ?
C10 C12 1.409(7) . ?
C11 C13 1.398(7) . ?
C12 C13 1.395(7) . ?
C13 C14 1.505(6) . ?
C14 N2 1.488(6) . ?
C15 O4 1.231(8) . ?
C15 O3 1.281(8) . ?
C15 C16 1.530(8) . ?
C16 N2 1.483(7) . ?
C16 C17 1.525(9) . ?
C17 C18 1.522(9) . ?
C21 O6 1.240(7) . ?
C21 O5 1.280(7) . ?
C21 C22 1.542(7) . ?
C22 N3 1.496(7) . ?
C22 C23 1.524(8) . ?
C23 C24 1.524(9) . ?
C24 C25 1.500(13) . ?
C24 C26 1.522(15) . ?
C27 C28 1.492(7) . ?
C27 N3 1.508(6) . ?
C28 C29 1.388(7) . ?
C28 C30 1.401(8) . ?
C29 C29 1.401(9) 12_554 ?
C30 C30 1.343(14) 12_554 ?
O1 Cu1 1.955(3) . ?
O2 Cu2 2.206(3) 2_544 ?
O3 Cu2 1.943(4) . ?
O5 Cu2 1.935(4) . ?
O7 Cu1 2.190(6) . ?
Cu1 O1 1.955(3) 12_544 ?
Cu1 N1 2.012(4) 12_544 ?
Cu1 N1 2.012(4) . ?
Cu2 N2 2.022(4) . ?
Cu2 N3 2.026(4) . ?
Cu2 O2 2.206(3) 6_665 ?
C20 C18 1.549(10) . ?
C18 C19B 1.551(16) . ?
C18 C19A 1.650(18) . ?

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 C1 O1 124.7(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 117.0(4) . . ?
N1 C2 C1 109.9(3) . . ?
N1 C2 C3 110.6(4) . . ?
C1 C2 C3 108.7(4) . . ?
C2 C3 C4 113.6(5) . . ?
C5 C4 C6 112.1(6) . . ?
C5 C4 C3 109.7(8) . . ?
C6 C4 C3 112.3(5) . . ?
N1 C7 C8 114.4(4) . . ?
C10 C8 C9 118.8(4) . . ?
C10 C8 C7 121.1(4) . . ?
C9 C8 C7 120.1(4) . . ?
C8 C9 C11 121.7(5) . . ?
C8 C10 C12 120.9(5) . . ?
C9 C11 C13 119.4(5) . . ?
C13 C12 C10 119.7(5) . . ?
C12 C13 C11 119.5(4) . . ?
C12 C13 C14 120.9(5) . . ?
C11 C13 C14 119.5(4) . . ?
N2 C14 C13 114.2(4) . . ?
O4 C15 O3 124.7(6) . . ?
O4 C15 C16 118.0(6) . . ?
O3 C15 C16 117.3(5) . . ?
N2 C16 C17 112.5(4) . . ?
N2 C16 C15 109.6(4) . . ?
C17 C16 C15 107.4(5) . . ?
C18 C17 C16 114.4(6) . . ?
O6 C21 O5 125.0(5) . . ?
O6 C21 C22 118.2(5) . . ?
O5 C21 C22 116.7(5) . . ?
N3 C22 C23 111.0(5) . . ?
N3 C22 C21 108.4(4) . . ?
C23 C22 C21 107.9(4) . . ?
C24 C23 C22 114.0(6) . . ?
C25 C24 C26 110.0(9) . . ?
C25 C24 C23 110.3(7) . . ?
C26 C24 C23 112.9(7) . . ?
C28 C27 N3 113.1(4) . . ?
C29 C28 C30 117.6(5) . . ?
C29 C28 C27 120.8(5) . . ?
C30 C28 C27 121.6(5) . . ?
C28 C29 C29 120.6(3) . 12_554 ?
C30 C30 C28 121.7(3) 12_554 . ?
C1 O1 Cu1 114.5(3) . . ?
C1 O2 Cu2 128.7(3) . 2_544 ?
C15 O3 Cu2 116.1(3) . . ?
C21 O5 Cu2 117.0(3) . . ?
O1 Cu1 O1 172.0(2) . 12_544 ?
O1 Cu1 N1 94.43(14) . 12_544 ?
O1 Cu1 N1 83.47(14) 12_544 12_544 ?
O1 Cu1 N1 83.47(14) . . ?
O1 Cu1 N1 94.43(14) 12_544 . ?
N1 Cu1 N1 149.5(2) 12_544 . ?
O1 Cu1 O7 94.00(11) . . ?
O1 Cu1 O7 94.00(11) 12_544 . ?
N1 Cu1 O7 105.23(12) 12_544 . ?
N1 Cu1 O7 105.23(12) . . ?
O5 Cu2 O3 169.43(16) . . ?
O5 Cu2 N2 92.22(16) . . ?
O3 Cu2 N2 83.81(16) . . ?
O5 Cu2 N3 83.85(16) . . ?
O3 Cu2 N3 94.77(18) . . ?
N2 Cu2 N3 150.43(16) . . ?
O5 Cu2 O2 98.48(14) . 6_665 ?
O3 Cu2 O2 91.98(15) . 6_665 ?
N2 Cu2 O2 103.22(15) . 6_665 ?
N3 Cu2 O2 106.34(15) . 6_665 ?
C7 N1 C2 113.8(4) . . ?
C7 N1 Cu1 104.5(3) . . ?
C2 N1 Cu1 107.5(3) . . ?
C16 N2 C14 113.4(4) . . ?
C16 N2 Cu2 108.5(3) . . ?
C14 N2 Cu2 106.4(3) . . ?
C22 N3 C27 112.2(4) . . ?
C22 N3 Cu2 108.6(3) . . ?
C27 N3 Cu2 104.4(3) . . ?
C17 C18 C20 110.0(7) . . ?
C17 C18 C19B 120.8(8) . . ?
C20 C18 C19B 113.9(8) . . ?
C17 C18 C19A 101.1(9) . . ?
C20 C18 C19A 101.7(9) . . ?
C19B C18 C19A 33.3(8) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        66.88
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.155

####################################################################### 
# 
# 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_Structure_1
_database_code_depnum_ccdc_archive 'CCDC 1425737'
_audit_update_record             
;
2015-09-18 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H82 Cu3 N4 O18.25'
_chemical_formula_sum            'C44 H82 Cu3 N4 O18.25'
_chemical_compound_source        Synthesized
_chemical_melting_point          ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1149.77

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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4 21 2'
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_int_tables_number      90
_chemical_absolute_configuration syn

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

_cell_length_a                   21.5599(3)
_cell_length_b                   21.5599(3)
_cell_length_c                   12.8974(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5995.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2364
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7092
_exptl_absorpt_correction_T_max  0.7991
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79195
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         32.64
_reflns_number_total             10366
_reflns_number_gt                5630
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Wingx
_computing_publication_material  Wingx

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.034(16)
_refine_ls_number_reflns         10366
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20949(2) 0.20949(2) 0.5000 0.03528(15) Uani 1 2 d S B .
Cu2 Cu 0.05811(2) 0.31312(2) 0.68583(3) 0.03464(12) Uani 1 1 d . . .
O1 O 0.14609(12) 0.26223(13) 0.56017(19) 0.0410(6) Uani 1 1 d . B .
O2 O 0.05301(12) 0.30176(13) 0.5315(2) 0.0446(7) Uani 1 1 d . B .
O5 O 0.02488(13) 0.23001(13) 0.7017(2) 0.0490(7) Uani 1 1 d . . .
O6 O 0.10980(15) 0.18649(15) 0.7671(3) 0.0593(8) Uani 1 1 d . . .
O3 O 0.09447(13) 0.39403(12) -0.3344(2) 0.0432(7) Uani 1 1 d . . .
O7 O 0.28229(13) 0.28229(13) 0.5000 0.0587(11) Uani 1 2 d S . .
N1 N 0.16340(15) 0.22915(15) 0.3651(2) 0.0384(8) Uani 1 1 d . . .
H1 H 0.1632 0.1936 0.3242 0.046 Uiso 1 1 calc R A 1
N2 N 0.09806(13) 0.31816(14) -0.1741(2) 0.0351(6) Uani 1 1 d . . .
H2 H 0.1213 0.2820 -0.1676 0.042 Uiso 1 1 calc R . .
C1 C 0.09945(17) 0.27202(17) 0.5022(3) 0.0357(8) Uani 1 1 d . . .
C2A C 0.09806(18) 0.2431(2) 0.3958(3) 0.0415(9) Uani 0.517(15) 1 d P B 1
H2A H 0.0801 0.2736 0.3455 0.050 Uiso 0.517(15) 1 calc PR B 1
C3A C 0.0578(3) 0.1858(3) 0.3981(4) 0.0755(16) Uani 0.517(15) 1 d P B 1
H3A1 H 0.0845 0.1505 0.4189 0.091 Uiso 0.517(15) 1 calc PR B 1
H3A2 H 0.0268 0.1915 0.4540 0.091 Uiso 0.517(15) 1 calc PR B 1
C4A C 0.0235(5) 0.1667(6) 0.3027(9) 0.074(4) Uani 0.517(15) 1 d P B 1
H4A H 0.0566 0.1518 0.2545 0.088 Uiso 0.517(15) 1 calc PR B 1
C5A C -0.0089(9) 0.2140(17) 0.2442(14) 0.134(10) Uani 0.517(15) 1 d P B 1
H5A1 H 0.0186 0.2496 0.2336 0.201 Uiso 0.517(15) 1 calc PR B 1
H5A2 H -0.0458 0.2273 0.2827 0.201 Uiso 0.517(15) 1 calc PR B 1
H5A3 H -0.0214 0.1971 0.1768 0.201 Uiso 0.517(15) 1 calc PR B 1
C6A C -0.0176(8) 0.1110(10) 0.3183(17) 0.117(7) Uani 0.517(15) 1 d P B 1
H6A1 H 0.0049 0.0793 0.3576 0.176 Uiso 0.517(15) 1 calc PR B 1
H6A2 H -0.0297 0.0941 0.2506 0.176 Uiso 0.517(15) 1 calc PR B 1
H6A3 H -0.0549 0.1233 0.3567 0.176 Uiso 0.517(15) 1 calc PR B 1
C2B C 0.09806(18) 0.2431(2) 0.3958(3) 0.0415(9) Uani 0.483(15) 1 d P B 2
H2B H 0.0801 0.2736 0.3455 0.050 Uiso 0.483(15) 1 calc PR B 2
C3B C 0.0578(3) 0.1858(3) 0.3981(4) 0.0755(16) Uani 0.483(15) 1 d P B 2
H3B1 H 0.0736 0.1583 0.3426 0.091 Uiso 0.483(15) 1 calc PR B 2
H3B2 H 0.0672 0.1647 0.4645 0.091 Uiso 0.483(15) 1 calc PR B 2
C4B C -0.0016(6) 0.1854(8) 0.3894(15) 0.116(7) Uani 0.483(15) 1 d P B 2
H4B H -0.0174 0.2064 0.4534 0.139 Uiso 0.483(15) 1 calc PR B 2
C5B C -0.0303(11) 0.2233(16) 0.295(3) 0.186(17) Uani 0.483(15) 1 d P B 2
H5B1 H -0.0755 0.2250 0.3026 0.280 Uiso 0.483(15) 1 calc PR B 2
H5B2 H -0.0196 0.2028 0.2299 0.280 Uiso 0.483(15) 1 calc PR B 2
H5B3 H -0.0135 0.2655 0.2953 0.280 Uiso 0.483(15) 1 calc PR B 2
C6B C -0.0279(10) 0.1146(10) 0.395(2) 0.156(10) Uani 0.483(15) 1 d P B 2
H6B1 H -0.0734 0.1152 0.3938 0.234 Uiso 0.483(15) 1 calc PR B 2
H6B2 H -0.0138 0.0950 0.4595 0.234 Uiso 0.483(15) 1 calc PR B 2
H6B3 H -0.0125 0.0909 0.3356 0.234 Uiso 0.483(15) 1 calc PR B 2
C7 C 0.19145(19) 0.2804(2) 0.3038(3) 0.0465(10) Uani 1 1 d . B .
H7A H 0.2354 0.2703 0.2892 0.056 Uiso 1 1 calc R . .
H7B H 0.1905 0.3189 0.3454 0.056 Uiso 1 1 calc R . .
C8 C 0.15772(18) 0.2914(2) 0.2017(3) 0.0434(9) Uani 1 1 d . . .
C9 C 0.1537(2) 0.2461(2) 0.1275(3) 0.0554(12) Uani 1 1 d . B .
H9 H 0.1743 0.2077 0.1388 0.067 Uiso 1 1 calc R . .
C11 C 0.1211(2) 0.2544(2) 0.0381(3) 0.0563(12) Uani 1 1 d . . .
H10 H 0.1192 0.2217 -0.0111 0.068 Uiso 1 1 calc R B .
C13 C 0.09084(18) 0.30936(19) 0.0177(3) 0.0438(9) Uani 1 1 d . B .
C12 C 0.0958(2) 0.3560(2) 0.0922(3) 0.0579(12) Uani 1 1 d . . .
H12 H 0.0761 0.3948 0.0805 0.070 Uiso 1 1 calc R B .
C10 C 0.1286(2) 0.3469(2) 0.1817(3) 0.0527(11) Uani 1 1 d . B .
H13 H 0.1312 0.3795 0.2311 0.063 Uiso 1 1 calc R . .
C21 C 0.0558(2) 0.1850(2) 0.7364(4) 0.0535(11) Uani 1 1 d . . .
C22 C 0.0198(4) 0.1234(3) 0.7338(7) 0.125(3) Uani 1 1 d . . .
H22A H 0.0429 0.0918 0.7723 0.187 Uiso 1 1 calc R . .
H22B H 0.0146 0.1100 0.6618 0.187 Uiso 1 1 calc R . .
H22C H -0.0211 0.1293 0.7657 0.187 Uiso 1 1 calc R . .
C16 C 0.12940(18) 0.41435(18) -0.2630(3) 0.0365(9) Uani 1 1 d . . .
C15 C 0.14377(17) 0.36950(17) -0.1741(3) 0.0382(8) Uani 1 1 d . . .
H17 H 0.1412 0.3923 -0.1066 0.046 Uiso 1 1 calc R . .
C17 C 0.20985(18) 0.34292(19) -0.1874(4) 0.0512(10) Uani 1 1 d . . .
H18A H 0.2127 0.3039 -0.1472 0.061 Uiso 1 1 calc R . .
H18B H 0.2158 0.3322 -0.2614 0.061 Uiso 1 1 calc R . .
C18 C 0.2624(2) 0.3851(2) -0.1543(5) 0.0708(16) Uani 1 1 d . . .
H19 H 0.2576 0.4252 -0.1922 0.085 Uiso 1 1 calc R . .
C20 C 0.2626(3) 0.3993(3) -0.0404(5) 0.097(2) Uani 1 1 d . . .
H20A H 0.2977 0.4264 -0.0241 0.146 Uiso 1 1 calc R . .
H20B H 0.2664 0.3605 -0.0011 0.146 Uiso 1 1 calc R . .
H20C H 0.2238 0.4201 -0.0216 0.146 Uiso 1 1 calc R . .
C19 C 0.3233(2) 0.3563(3) -0.1879(6) 0.102(2) Uani 1 1 d . . .
H21A H 0.3577 0.3833 -0.1668 0.152 Uiso 1 1 calc R . .
H21B H 0.3236 0.3516 -0.2635 0.152 Uiso 1 1 calc R . .
H21C H 0.3280 0.3156 -0.1553 0.152 Uiso 1 1 calc R . .
C14 C 0.0564(2) 0.3192(2) -0.0826(3) 0.0449(9) Uani 1 1 d . . .
H14A H 0.0247 0.2864 -0.0903 0.054 Uiso 1 1 calc R B .
H14B H 0.0347 0.3596 -0.0799 0.054 Uiso 1 1 calc R . .
O8 O 0.2544(3) 0.4035(2) 0.5609(4) 0.1180(18) Uani 1 1 d . . .
O9 O 0.1400(3) 0.4307(3) 0.4635(5) 0.144(2) Uani 1 1 d . . .
O4 O 0.15384(16) 0.46520(13) -0.2620(2) 0.0554(8) Uani 1 1 d . . .
O10A O 0.0000 0.5000 -0.2170(12) 0.162(8) Uiso 1.02(4) 4 d SP C 1
O10B O 0.0000 0.5000 -0.067(2) 0.40(2) Uiso 1.36(7) 4 d SP D 2


_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 1.940(3) . ?
Cu1 O1 1.940(3) 7_556 ?
Cu1 N1 2.048(3) . ?
Cu1 N1 2.048(3) 7_556 ?
Cu1 O7 2.220(4) . ?
Cu2 O3 1.930(3) 1_556 ?
Cu2 O5 1.941(3) . ?
Cu2 N2 2.004(3) 1_556 ?
Cu2 O2 2.008(3) . ?
Cu2 O4 2.230(3) 4_456 ?
O1 C1 1.271(4) . ?
O2 C1 1.248(4) . ?
O5 C21 1.259(5) . ?
O6 C21 1.231(5) . ?
O3 C16 1.268(5) . ?
O3 Cu2 1.930(3) 1_554 ?
N1 C7 1.487(5) . ?
N1 C2A 1.494(5) . ?
N1 H1 0.9300 . ?
N2 C15 1.482(5) . ?
N2 C14 1.483(5) . ?
N2 Cu2 2.004(3) 1_554 ?
N2 H2 0.9300 . ?
C1 C2A 1.508(5) . ?
C2A C3A 1.512(6) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.493(12) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.45(3) . ?
C4A C6A 1.51(2) . ?
C4A H4A 1.0000 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C4B C5B 1.59(4) . ?
C4B C6B 1.63(2) . ?
C4B H4B 1.0000 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7 C8 1.523(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.371(6) . ?
C8 C10 1.376(6) . ?
C9 C11 1.362(6) . ?
C9 H9 0.9500 . ?
C11 C13 1.378(6) . ?
C11 H10 0.9500 . ?
C13 C12 1.395(6) . ?
C13 C14 1.506(5) . ?
C12 C10 1.368(6) . ?
C12 H12 0.9500 . ?
C10 H13 0.9500 . ?
C21 C22 1.538(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 O4 1.217(5) . ?
C16 C15 1.532(5) . ?
C15 C17 1.545(5) . ?
C15 H17 1.0000 . ?
C17 C18 1.515(6) . ?
C17 H18A 0.9900 . ?
C17 H18B 0.9900 . ?
C18 C20 1.500(8) . ?
C18 C19 1.515(8) . ?
C18 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H21A 0.9800 . ?
C19 H21B 0.9800 . ?
C19 H21C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O4 Cu2 2.230(3) 2_554 ?

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 170.39(17) . 7_556 ?
O1 Cu1 N1 82.92(12) . . ?
O1 Cu1 N1 95.18(12) 7_556 . ?
O1 Cu1 N1 95.18(12) . 7_556 ?
O1 Cu1 N1 82.92(12) 7_556 7_556 ?
N1 Cu1 N1 157.31(19) . 7_556 ?
O1 Cu1 O7 94.81(8) . . ?
O1 Cu1 O7 94.81(8) 7_556 . ?
N1 Cu1 O7 101.34(9) . . ?
N1 Cu1 O7 101.34(9) 7_556 . ?
O3 Cu2 O5 177.04(12) 1_556 . ?
O3 Cu2 N2 84.17(11) 1_556 1_556 ?
O5 Cu2 N2 96.54(13) . 1_556 ?
O3 Cu2 O2 89.91(12) 1_556 . ?
O5 Cu2 O2 88.36(12) . . ?
N2 Cu2 O2 157.43(12) 1_556 . ?
O3 Cu2 O4 96.72(12) 1_556 4_456 ?
O5 Cu2 O4 86.08(12) . 4_456 ?
N2 Cu2 O4 95.56(12) 1_556 4_456 ?
O2 Cu2 O4 106.78(12) . 4_456 ?
C1 O1 Cu1 114.8(2) . . ?
C1 O2 Cu2 108.6(2) . . ?
C21 O5 Cu2 123.6(3) . . ?
C16 O3 Cu2 117.1(2) . 1_554 ?
C7 N1 C2A 112.0(3) . . ?
C7 N1 Cu1 114.1(2) . . ?
C2A N1 Cu1 105.9(2) . . ?
C7 N1 H1 108.2 . . ?
C2A N1 H1 108.2 . . ?
Cu1 N1 H1 108.2 . . ?
C15 N2 C14 113.0(3) . . ?
C15 N2 Cu2 109.1(2) . 1_554 ?
C14 N2 Cu2 117.3(2) . 1_554 ?
C15 N2 H2 105.5 . . ?
C14 N2 H2 105.5 . . ?
Cu2 N2 H2 105.5 1_554 . ?
O2 C1 O1 122.8(3) . . ?
O2 C1 C2A 118.2(3) . . ?
O1 C1 C2A 118.9(3) . . ?
N1 C2A C1 107.8(3) . . ?
N1 C2A C3A 112.4(4) . . ?
C1 C2A C3A 109.3(3) . . ?
N1 C2A H2A 109.1 . . ?
C1 C2A H2A 109.1 . . ?
C3A C2A H2A 109.1 . . ?
C4A C3A C2A 119.5(6) . . ?
C4A C3A H3A1 107.4 . . ?
C2A C3A H3A1 107.4 . . ?
C4A C3A H3A2 107.4 . . ?
C2A C3A H3A2 107.4 . . ?
H3A1 C3A H3A2 107.0 . . ?
C5A C4A C3A 118.4(13) . . ?
C5A C4A C6A 110.3(15) . . ?
C3A C4A C6A 113.7(12) . . ?
C5A C4A H4A 104.3 . . ?
C3A C4A H4A 104.3 . . ?
C6A C4A H4A 104.3 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C5B C4B C6B 112.4(18) . . ?
C5B C4B H4B 105.4 . . ?
C6B C4B H4B 105.4 . . ?
C4B C5B H5B1 109.5 . . ?
C4B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C4B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C4B C6B H6B1 109.5 . . ?
C4B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C4B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N1 C7 C8 112.5(3) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C10 117.4(4) . . ?
C9 C8 C7 121.4(4) . . ?
C10 C8 C7 121.1(4) . . ?
C11 C9 C8 122.0(4) . . ?
C11 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C11 C13 121.3(4) . . ?
C9 C11 H10 119.4 . . ?
C13 C11 H10 119.4 . . ?
C11 C13 C12 116.9(4) . . ?
C11 C13 C14 121.2(4) . . ?
C12 C13 C14 121.8(4) . . ?
C10 C12 C13 121.2(4) . . ?
C10 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C10 C8 121.3(4) . . ?
C12 C10 H13 119.4 . . ?
C8 C10 H13 119.4 . . ?
O6 C21 O5 126.5(4) . . ?
O6 C21 C22 120.5(5) . . ?
O5 C21 C22 113.0(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C16 O3 125.1(4) . . ?
O4 C16 C15 118.3(4) . . ?
O3 C16 C15 116.5(3) . . ?
N2 C15 C16 109.7(3) . . ?
N2 C15 C17 109.7(3) . . ?
C16 C15 C17 109.7(3) . . ?
N2 C15 H17 109.3 . . ?
C16 C15 H17 109.3 . . ?
C17 C15 H17 109.3 . . ?
C18 C17 C15 115.9(4) . . ?
C18 C17 H18A 108.3 . . ?
C15 C17 H18A 108.3 . . ?
C18 C17 H18B 108.3 . . ?
C15 C17 H18B 108.3 . . ?
H18A C17 H18B 107.4 . . ?
C20 C18 C17 113.6(5) . . ?
C20 C18 C19 111.2(5) . . ?
C17 C18 C19 108.8(5) . . ?
C20 C18 H19 107.7 . . ?
C17 C18 H19 107.7 . . ?
C19 C18 H19 107.7 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H21A 109.5 . . ?
C18 C19 H21B 109.5 . . ?
H21A C19 H21B 109.5 . . ?
C18 C19 H21C 109.5 . . ?
H21A C19 H21C 109.5 . . ?
H21B C19 H21C 109.5 . . ?
N2 C14 C13 112.5(3) . . ?
N2 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 O4 Cu2 160.9(3) . 2_554 ?

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
O1 Cu1 O1 C1 -63.3(3) 7_556 . . . ?
N1 Cu1 O1 C1 15.9(3) . . . . ?
N1 Cu1 O1 C1 -141.4(3) 7_556 . . . ?
O7 Cu1 O1 C1 116.7(3) . . . . ?
O3 Cu2 O2 C1 95.9(3) 1_556 . . . ?
O5 Cu2 O2 C1 -81.7(3) . . . . ?
N2 Cu2 O2 C1 21.5(5) 1_556 . . . ?
O4 Cu2 O2 C1 -167.1(2) 4_456 . . . ?
O3 Cu2 O5 C21 57(2) 1_556 . . . ?
N2 Cu2 O5 C21 -46.5(4) 1_556 . . . ?
O2 Cu2 O5 C21 111.4(3) . . . . ?
O4 Cu2 O5 C21 -141.7(3) 4_456 . . . ?
O1 Cu1 N1 C7 97.3(3) . . . . ?
O1 Cu1 N1 C7 -92.2(3) 7_556 . . . ?
N1 Cu1 N1 C7 -176.2(3) 7_556 . . . ?
O7 Cu1 N1 C7 3.8(3) . . . . ?
O1 Cu1 N1 C2A -26.4(2) . . . . ?
O1 Cu1 N1 C2A 144.1(2) 7_556 . . . ?
N1 Cu1 N1 C2A 60.1(2) 7_556 . . . ?
O7 Cu1 N1 C2A -119.9(2) . . . . ?
Cu2 O2 C1 O1 -12.0(4) . . . . ?
Cu2 O2 C1 C2A 164.0(3) . . . . ?
Cu1 O1 C1 O2 175.5(3) . . . . ?
Cu1 O1 C1 C2A -0.4(4) . . . . ?
C7 N1 C2A C1 -93.6(4) . . . . ?
Cu1 N1 C2A C1 31.4(3) . . . . ?
C7 N1 C2A C3A 145.9(3) . . . . ?
Cu1 N1 C2A C3A -89.2(3) . . . . ?
O2 C1 C2A N1 161.6(3) . . . . ?
O1 C1 C2A N1 -22.3(5) . . . . ?
O2 C1 C2A C3A -75.9(5) . . . . ?
O1 C1 C2A C3A 100.2(5) . . . . ?
N1 C2A C3A C4A -90.4(7) . . . . ?
C1 C2A C3A C4A 149.9(7) . . . . ?
C2A C3A C4A C5A -44.8(14) . . . . ?
C2A C3A C4A C6A -176.6(10) . . . . ?
C2A N1 C7 C8 -62.5(4) . . . . ?
Cu1 N1 C7 C8 177.2(3) . . . . ?
N1 C7 C8 C9 -60.9(5) . . . . ?
N1 C7 C8 C10 117.2(4) . . . . ?
C10 C8 C9 C11 -1.4(7) . . . . ?
C7 C8 C9 C11 176.7(4) . . . . ?
C8 C9 C11 C13 0.5(8) . . . . ?
C9 C11 C13 C12 0.7(7) . . . . ?
C9 C11 C13 C14 178.1(4) . . . . ?
C11 C13 C12 C10 -1.0(7) . . . . ?
C14 C13 C12 C10 -178.3(4) . . . . ?
C13 C12 C10 C8 0.0(8) . . . . ?
C9 C8 C10 C12 1.2(7) . . . . ?
C7 C8 C10 C12 -177.0(4) . . . . ?
Cu2 O5 C21 O6 1.6(7) . . . . ?
Cu2 O5 C21 C22 -176.0(4) . . . . ?
Cu2 O3 C16 O4 -177.0(3) 1_554 . . . ?
Cu2 O3 C16 C15 6.0(4) 1_554 . . . ?
C14 N2 C15 C16 -112.5(3) . . . . ?
Cu2 N2 C15 C16 19.8(3) 1_554 . . . ?
C14 N2 C15 C17 126.9(4) . . . . ?
Cu2 N2 C15 C17 -100.7(3) 1_554 . . . ?
O4 C16 C15 N2 165.2(3) . . . . ?
O3 C16 C15 N2 -17.6(5) . . . . ?
O4 C16 C15 C17 -74.3(5) . . . . ?
O3 C16 C15 C17 102.9(4) . . . . ?
N2 C15 C17 C18 -160.6(4) . . . . ?
C16 C15 C17 C18 78.9(5) . . . . ?
C15 C17 C18 C20 64.3(6) . . . . ?
C15 C17 C18 C19 -171.2(5) . . . . ?
C15 N2 C14 C13 -64.0(4) . . . . ?
Cu2 N2 C14 C13 167.8(3) 1_554 . . . ?
C11 C13 C14 N2 -64.0(5) . . . . ?
C12 C13 C14 N2 113.3(5) . . . . ?
O3 C16 O4 Cu2 -10.1(12) . . . 2_554 ?
C15 C16 O4 Cu2 166.9(7) . . . 2_554 ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.072
