# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_HNUST-4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C75 H38 Cu6 N6 O36'
_chemical_formula_weight         1980.41

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   I4/mmm

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

_cell_length_a                   29.627(3)
_cell_length_b                   29.627(3)
_cell_length_c                   29.627
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26005(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7934
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7913
_exptl_absorpt_correction_T_max  0.8216
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            96935
_diffrn_reflns_av_R_equivalents  0.1435
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6535
_reflns_number_gt                4420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  HELXTL

_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)+(0.2000P)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_number_reflns         6535
_refine_ls_number_parameters     324
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.3233
_refine_ls_wR_factor_gt          0.3059
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_restrained_S_all      1.831
_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
O13' O 0.2802(11) 0.0609(10) 0.3961(10) 0.157(10) Uani 0.50 1 d PDU . .
Cu1 Cu 0.17844(4) 0.17844(4) 0.25768(6) 0.0454(6) Uani 1 2 d S . .
Cu2 Cu 0.13220(4) 0.13220(4) 0.19742(6) 0.0450(6) Uani 1 2 d S . .
Cu3 Cu 0.35308(8) 0.0000 0.0000 0.0503(7) Uani 1 4 d S . .
Cu4 Cu 0.26384(8) 0.0000 0.0000 0.0528(8) Uani 1 4 d S . .
O1 O 0.2706(2) 0.0469(3) 0.0464(2) 0.067(2) Uani 1 1 d . . .
O2 O 0.3466(3) 0.0462(3) 0.0458(2) 0.069(2) Uani 1 1 d . . .
O5 O 0.2292(2) 0.1637(3) 0.2181(2) 0.0595(19) Uani 1 1 d . . .
O6 O 0.1898(2) 0.1245(3) 0.1670(3) 0.060(2) Uani 1 1 d . . .
O7 O 0.1869(3) 0.1206(2) 0.2881(3) 0.060(2) Uani 1 1 d . . .
O8 O 0.1477(3) 0.0811(2) 0.2356(3) 0.063(2) Uani 1 1 d . . .
O15 O 0.4382(8) 0.1512(10) 0.1236(6) 0.119(9) Uani 0.50 1 d P . .
O15' O 0.3834(7) 0.1385(7) 0.2337(6) 0.101(7) Uani 0.50 1 d P . .
O19 O 0.2176(4) 0.2176(4) 0.3035(6) 0.120(6) Uani 1 2 d S . .
O20 O 0.0939(4) 0.0939(4) 0.1492(6) 0.180(11) Uani 1 2 d S . .
O21 O 0.4254(5) 0.0000 0.0000 0.124(9) Uani 1 4 d S . .
O22 O 0.1912(7) 0.0000 0.0000 0.191(16) Uani 1 4 d S . .
N1 N 0.3912(4) 0.1537(5) 0.1703(5) 0.096(4) Uani 1 1 d U . .
N2 N 0.2416(5) 0.0000 0.3961(5) 0.076(4) Uani 1 2 d SD . .
H2A H 0.2366 -0.0257 0.4115 0.091 Uiso 0.50 1 d PR . .
C1 C 0.3086(4) 0.0588(4) 0.0603(3) 0.057(3) Uani 1 1 d . . .
C2 C 0.3089(4) 0.0928(4) 0.0988(4) 0.060(3) Uani 1 1 d . . .
C3 C 0.2684(3) 0.1027(4) 0.1207(3) 0.054(3) Uani 1 1 d . . .
H3A H 0.2413 0.0911 0.1100 0.065 Uiso 1 1 calc R . .
C4 C 0.2695(3) 0.1305(4) 0.1589(3) 0.050(2) Uani 1 1 d . . .
C5 C 0.3096(4) 0.1472(4) 0.1748(4) 0.056(3) Uani 1 1 d . . .
H5A H 0.3098 0.1658 0.2000 0.067 Uiso 1 1 calc R . .
C6 C 0.3497(4) 0.1365(5) 0.1535(4) 0.068(3) Uani 1 1 d . . .
C7 C 0.4299(8) 0.1567(10) 0.1634(7) 0.068(7) Uani 0.50 1 d PU . .
C7' C 0.4053(10) 0.1552(8) 0.2021(9) 0.067(7) Uani 0.50 1 d PU . .
C9 C 0.4608(4) 0.1945(5) 0.2418(6) 0.092(5) Uani 1 1 d . . .
H9 H 0.4332 0.2007 0.2555 0.110 Uiso 1 1 calc R . .
C10 C 0.4622(6) 0.1705(6) 0.2011(7) 0.114(7) Uani 1 1 d . . .
C11 C 0.5000 0.1587(9) 0.1838(9) 0.099(7) Uani 1 2 d SU . .
H11 H 0.5000 0.1411 0.1578 0.119 Uiso 1 2 calc SR . .
C14 C 0.5000 0.2088(7) 0.2613(5) 0.083(5) Uani 1 2 d SDU . .
C15 C 0.5000 0.2349(5) 0.3037(4) 0.055 Uani 1 2 d SDU . .
H15A H 0.4695 0.2415 0.3123 0.082 Uiso 0.50 1 calc PR . .
H15B H 0.5162 0.2627 0.2993 0.082 Uiso 0.50 1 calc PR . .
H15C H 0.5144 0.2177 0.3270 0.082 Uiso 0.50 1 calc PR . .
C16 C 0.2264(3) 0.1403(4) 0.1835(4) 0.053(3) Uani 1 1 d . . .
C20 C 0.1715(4) 0.0839(4) 0.2706(4) 0.056(3) Uani 1 1 d . . .
C21 C 0.1823(4) 0.0404(3) 0.2941(4) 0.055(3) Uani 1 1 d . . .
C22 C 0.2060(4) 0.0409(4) 0.3349(4) 0.061(3) Uani 1 1 d . . .
H22A H 0.2142 0.0681 0.3483 0.073 Uiso 1 1 calc R . .
C23 C 0.1700(6) 0.0000 0.2752(5) 0.058(4) Uani 1 2 d S . .
H23 H 0.1530 0.0000 0.2489 0.070 Uiso 1 2 calc SR . .
C27 C 0.2173(6) 0.0000 0.3552(5) 0.058(4) Uani 1 2 d S . .
C28 C 0.3321(8) 0.0000 0.4596(4) 0.200(14) Uani 1 2 d SDU . .
H28 H 0.3474 0.0000 0.4322 0.241 Uiso 1 2 calc SR . .
C29 C 0.2856(7) 0.0000 0.4596(4) 0.134(9) Uani 1 2 d SDU . .
C30 C 0.3496(4) 0.1085(4) 0.1158(4) 0.068(3) Uani 1 1 d . . .
H30A H 0.3766 0.1004 0.1021 0.082 Uiso 1 1 calc R . .
C32 C 0.2612(10) 0.0000 0.5000 0.135(16) Uani 1 4 d SD . .
H32 H 0.2298 0.0000 0.5000 0.162 Uiso 1 4 calc SR . .
C8 C 0.2700(11) 0.0262(9) 0.4182(10) 0.109 Uani 0.50 1 d PDU . .
C40 C 0.4064(6) 0.0000 0.5000 0.055 Uani 1 4 d SDU . .
H40A H 0.4172 -0.0007 0.5305 0.082 Uiso 0.50 2 calc SPR . .
H40B H 0.4172 0.0268 0.4853 0.082 Uiso 0.25 1 calc PR . .
H40C H 0.4172 -0.0261 0.4841 0.082 Uiso 0.25 1 calc PR . .
C31 C 0.3570(7) 0.0000 0.5000 0.160(11) Uani 1 4 d SDU . .


_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
O13' C8 1.256(15) . ?
Cu1 O7 1.952(7) 24 ?
Cu1 O7 1.952(7) . ?
Cu1 O5 1.956(7) 24 ?
Cu1 O5 1.957(7) . ?
Cu1 O19 2.128(15) . ?
Cu1 Cu2 2.635(2) . ?
Cu2 O6 1.941(7) 24 ?
Cu2 O6 1.942(7) . ?
Cu2 O8 1.946(7) . ?
Cu2 O8 1.946(7) 24 ?
Cu2 O20 2.149(15) . ?
Cu3 O2 1.936(8) 5 ?
Cu3 O2 1.936(8) 23 ?
Cu3 O2 1.936(8) 19 ?
Cu3 O2 1.936(8) . ?
Cu3 O21 2.143(16) . ?
Cu3 Cu4 2.644(3) . ?
Cu4 O1 1.964(8) . ?
Cu4 O1 1.964(8) 5 ?
Cu4 O1 1.964(8) 23 ?
Cu4 O1 1.964(8) 19 ?
Cu4 O22 2.15(2) . ?
O1 C1 1.248(12) . ?
O2 C1 1.263(12) . ?
O5 C16 1.241(12) . ?
O6 C16 1.278(12) . ?
O7 C20 1.289(12) . ?
O8 C20 1.257(12) . ?
O15 C7 1.21(2) . ?
O15' C7' 1.24(3) . ?
O15' O15' 1.33(4) 16 ?
N1 C7' 1.03(3) . ?
N1 C7 1.17(3) . ?
N1 C6 1.422(15) . ?
N2 C8 1.32(2) 23 ?
N2 C8 1.32(2) . ?
N2 C27 1.41(2) . ?
N2 H2A 0.9001 . ?
C1 C2 1.522(15) . ?
C2 C30 1.386(15) . ?
C2 C3 1.395(14) . ?
C3 C4 1.400(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(14) . ?
C4 C16 1.498(14) . ?
C5 C6 1.381(15) . ?
C5 H5A 0.9300 . ?
C6 C30 1.392(16) . ?
C7 C10 1.53(3) . ?
C7' C10 1.75(3) . ?
C9 C14 1.366(16) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.28(2) . ?
C11 C10 1.28(2) 21_655 ?
C11 H11 0.9300 . ?
C14 C9 1.366(16) 21_655 ?
C14 C15 1.474(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20 C21 1.498(15) . ?
C21 C23 1.371(13) . ?
C21 C22 1.398(15) . ?
C22 C27 1.394(13) . ?
C22 H22A 0.9300 . ?
C23 C21 1.371(13) 23 ?
C23 H23 0.9300 . ?
C27 C22 1.394(13) 23 ?
C28 C29 1.376(13) . ?
C28 C31 1.407(12) . ?
C28 H28 0.9300 . ?
C29 C32 1.398(12) . ?
C29 C8 1.53(2) . ?
C29 C8 1.53(2) 23 ?
C30 H30A 0.9300 . ?
C32 C29 1.398(12) 19_556 ?
C32 H32 0.9300 . ?
C8 C8 1.56(5) 23 ?
C40 C31 1.465(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C31 C28 1.407(12) 19_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O7 90.8(5) 24 . ?
O7 Cu1 O5 89.0(3) 24 24 ?
O7 Cu1 O5 168.6(3) . 24 ?
O7 Cu1 O5 168.6(3) 24 . ?
O7 Cu1 O5 89.0(3) . . ?
O5 Cu1 O5 89.0(5) 24 . ?
O7 Cu1 O19 96.5(4) 24 . ?
O7 Cu1 O19 96.5(4) . . ?
O5 Cu1 O19 94.9(5) 24 . ?
O5 Cu1 O19 94.9(5) . . ?
O7 Cu1 Cu2 85.6(2) 24 . ?
O7 Cu1 Cu2 85.6(2) . . ?
O5 Cu1 Cu2 83.0(2) 24 . ?
O5 Cu1 Cu2 83.0(2) . . ?
O19 Cu1 Cu2 177.0(6) . . ?
O6 Cu2 O6 89.5(5) 24 . ?
O6 Cu2 O8 168.8(3) 24 . ?
O6 Cu2 O8 88.4(3) . . ?
O6 Cu2 O8 88.4(3) 24 24 ?
O6 Cu2 O8 168.8(3) . 24 ?
O8 Cu2 O8 91.6(5) . 24 ?
O6 Cu2 O20 95.4(4) 24 . ?
O6 Cu2 O20 95.4(4) . . ?
O8 Cu2 O20 95.8(4) . . ?
O8 Cu2 O20 95.8(4) 24 . ?
O6 Cu2 Cu1 85.3(2) 24 . ?
O6 Cu2 Cu1 85.3(2) . . ?
O8 Cu2 Cu1 83.5(2) . . ?
O8 Cu2 Cu1 83.5(2) 24 . ?
O20 Cu2 Cu1 179.0(6) . . ?
O2 Cu3 O2 89.0(5) 5 23 ?
O2 Cu3 O2 89.9(5) 5 19 ?
O2 Cu3 O2 168.7(5) 23 19 ?
O2 Cu3 O2 168.7(5) 5 . ?
O2 Cu3 O2 89.9(5) 23 . ?
O2 Cu3 O2 89.0(5) 19 . ?
O2 Cu3 O21 95.7(2) 5 . ?
O2 Cu3 O21 95.7(2) 23 . ?
O2 Cu3 O21 95.7(2) 19 . ?
O2 Cu3 O21 95.7(2) . . ?
O2 Cu3 Cu4 84.3(2) 5 . ?
O2 Cu3 Cu4 84.3(2) 23 . ?
O2 Cu3 Cu4 84.3(2) 19 . ?
O2 Cu3 Cu4 84.3(2) . . ?
O21 Cu3 Cu4 180.0 . . ?
O1 Cu4 O1 168.3(4) . 5 ?
O1 Cu4 O1 90.1(5) . 23 ?
O1 Cu4 O1 88.7(5) 5 23 ?
O1 Cu4 O1 88.7(5) . 19 ?
O1 Cu4 O1 90.1(5) 5 19 ?
O1 Cu4 O1 168.3(4) 23 19 ?
O1 Cu4 O22 95.8(2) . . ?
O1 Cu4 O22 95.8(2) 5 . ?
O1 Cu4 O22 95.8(2) 23 . ?
O1 Cu4 O22 95.8(2) 19 . ?
O1 Cu4 Cu3 84.2(2) . . ?
O1 Cu4 Cu3 84.2(2) 5 . ?
O1 Cu4 Cu3 84.2(2) 23 . ?
O1 Cu4 Cu3 84.2(2) 19 . ?
O22 Cu4 Cu3 180.0 . . ?
C1 O1 Cu4 121.4(7) . . ?
C1 O2 Cu3 122.3(7) . . ?
C16 O5 Cu1 124.6(7) . . ?
C16 O6 Cu2 121.7(7) . . ?
C20 O7 Cu1 120.7(7) . . ?
C20 O8 Cu2 124.2(7) . . ?
C7' O15' O15' 174(2) . 16 ?
C7' N1 C7 76.1(19) . . ?
C7' N1 C6 133(2) . . ?
C7 N1 C6 144.5(17) . . ?
C8 N2 C8 72(2) 23 . ?
C8 N2 C27 138.8(13) 23 . ?
C8 N2 C27 138.8(13) . . ?
C8 N2 H2A 49.8 23 . ?
C8 N2 H2A 110.5 . . ?
C27 N2 H2A 110.7 . . ?
O1 C1 O2 127.6(11) . . ?
O1 C1 C2 116.1(10) . . ?
O2 C1 C2 116.3(9) . . ?
C30 C2 C3 120.5(10) . . ?
C30 C2 C1 120.0(10) . . ?
C3 C2 C1 118.8(10) . . ?
C2 C3 C4 118.8(10) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 120.5(10) . . ?
C5 C4 C16 120.1(9) . . ?
C3 C4 C16 119.3(9) . . ?
C4 C5 C6 120.5(10) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C30 120.1(11) . . ?
C5 C6 N1 120.1(11) . . ?
C30 C6 N1 119.8(11) . . ?
N1 C7 O15 111(2) . . ?
N1 C7 C10 120.4(18) . . ?
O15 C7 C10 128(2) . . ?
N1 C7' O15' 117(3) . . ?
N1 C7' C10 113(2) . . ?
O15' C7' C10 128(3) . . ?
C14 C9 C10 119.8(13) . . ?
C14 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.7(16) . . ?
C11 C10 C7 100.5(18) . . ?
C9 C10 C7 138.3(18) . . ?
C11 C10 C7' 141.3(19) . . ?
C9 C10 C7' 95.1(16) . . ?
C7 C10 C7' 48.6(12) . . ?
C10 C11 C10 122(3) 21_655 . ?
C10 C11 H11 119.0 21_655 . ?
C10 C11 H11 119.0 . . ?
C9 C14 C9 116.6(16) 21_655 . ?
C9 C14 C15 121.6(8) 21_655 . ?
C9 C14 C15 121.6(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 O6 125.2(10) . . ?
O5 C16 C4 116.9(9) . . ?
O6 C16 C4 117.8(9) . . ?
O8 C20 O7 125.8(10) . . ?
O8 C20 C21 116.5(10) . . ?
O7 C20 C21 117.6(9) . . ?
C23 C21 C22 119.7(11) . . ?
C23 C21 C20 120.3(10) . . ?
C22 C21 C20 120.0(9) . . ?
C27 C22 C21 118.9(11) . . ?
C27 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C21 C23 C21 121.7(15) . 23 ?
C21 C23 H23 119.2 . . ?
C21 C23 H23 119.2 23 . ?
C22 C27 C22 120.9(14) 23 . ?
C22 C27 N2 119.5(7) 23 . ?
C22 C27 N2 119.5(7) . . ?
C29 C28 C31 121.6(12) . . ?
C29 C28 H28 119.2 . . ?
C31 C28 H28 119.2 . . ?
C28 C29 C32 121.2(13) . . ?
C28 C29 C8 107.6(16) . . ?
C32 C29 C8 122.1(18) . . ?
C28 C29 C8 107.6(16) . 23 ?
C32 C29 C8 122.1(18) . 23 ?
C8 C29 C8 61(2) . 23 ?
C2 C30 C6 119.5(10) . . ?
C2 C30 H30A 120.2 . . ?
C6 C30 H30A 120.2 . . ?
C29 C32 C29 117.7(18) 19_556 . ?
C29 C32 H32 121.2 19_556 . ?
C29 C32 H32 121.2 . . ?
O13' C8 N2 112(2) . . ?
O13' C8 C29 140(2) . . ?
N2 C8 C29 107.0(18) . . ?
O13' C8 C8 145(2) . 23 ?
N2 C8 C8 53.9(12) . 23 ?
C29 C8 C8 59.3(10) . 23 ?
C31 C40 H40A 109.5 . . ?
C31 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C31 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C31 C28 116.7(17) . 19_556 ?
C28 C31 C40 121.6(9) . . ?
C28 C31 C40 121.6(9) 19_556 . ?

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
O7 Cu1 Cu2 O6 89.5(3) 24 . . 24 ?
O7 Cu1 Cu2 O6 -179.4(3) . . . 24 ?
O5 Cu1 Cu2 O6 0.0(3) 24 . . 24 ?
O5 Cu1 Cu2 O6 -89.9(4) . . . 24 ?
O19 Cu1 Cu2 O6 -44.9(2) . . . 24 ?
O7 Cu1 Cu2 O6 179.4(3) 24 . . . ?
O7 Cu1 Cu2 O6 -89.5(3) . . . . ?
O5 Cu1 Cu2 O6 89.9(4) 24 . . . ?
O5 Cu1 Cu2 O6 0.0(3) . . . . ?
O19 Cu1 Cu2 O6 44.9(2) . . . . ?
O7 Cu1 Cu2 O8 -91.7(4) 24 . . . ?
O7 Cu1 Cu2 O8 -0.6(3) . . . . ?
O5 Cu1 Cu2 O8 178.8(3) 24 . . . ?
O5 Cu1 Cu2 O8 88.9(4) . . . . ?
O19 Cu1 Cu2 O8 133.8(3) . . . . ?
O7 Cu1 Cu2 O8 0.6(3) 24 . . 24 ?
O7 Cu1 Cu2 O8 91.7(4) . . . 24 ?
O5 Cu1 Cu2 O8 -88.9(4) 24 . . 24 ?
O5 Cu1 Cu2 O8 -178.8(3) . . . 24 ?
O19 Cu1 Cu2 O8 -133.8(3) . . . 24 ?
O7 Cu1 Cu2 O20 -45.6(2) 24 . . . ?
O7 Cu1 Cu2 O20 45.6(2) . . . . ?
O5 Cu1 Cu2 O20 -135.1(2) 24 . . . ?
O5 Cu1 Cu2 O20 135.1(2) . . . . ?
O19 Cu1 Cu2 O20 180(3) . . . . ?
O2 Cu3 Cu4 O1 -179.9(4) 5 . . . ?
O2 Cu3 Cu4 O1 90.6(4) 23 . . . ?
O2 Cu3 Cu4 O1 -89.4(4) 19 . . . ?
O2 Cu3 Cu4 O1 0.1(4) . . . . ?
O21 Cu3 Cu4 O1 0.0 . . . . ?
O2 Cu3 Cu4 O1 0.1(4) 5 . . 5 ?
O2 Cu3 Cu4 O1 -89.4(4) 23 . . 5 ?
O2 Cu3 Cu4 O1 90.6(4) 19 . . 5 ?
O2 Cu3 Cu4 O1 -179.9(4) . . . 5 ?
O21 Cu3 Cu4 O1 0.0 . . . 5 ?
O2 Cu3 Cu4 O1 89.4(4) 5 . . 23 ?
O2 Cu3 Cu4 O1 -0.1(4) 23 . . 23 ?
O2 Cu3 Cu4 O1 179.9(4) 19 . . 23 ?
O2 Cu3 Cu4 O1 -90.6(4) . . . 23 ?
O21 Cu3 Cu4 O1 0.0 . . . 23 ?
O2 Cu3 Cu4 O1 -90.6(4) 5 . . 19 ?
O2 Cu3 Cu4 O1 179.9(4) 23 . . 19 ?
O2 Cu3 Cu4 O1 -0.1(4) 19 . . 19 ?
O2 Cu3 Cu4 O1 89.4(4) . . . 19 ?
O21 Cu3 Cu4 O1 0.0 . . . 19 ?
O2 Cu3 Cu4 O22 0.0 5 . . . ?
O2 Cu3 Cu4 O22 0.0 23 . . . ?
O2 Cu3 Cu4 O22 0.0 19 . . . ?
O2 Cu3 Cu4 O22 0.0 . . . . ?
O21 Cu3 Cu4 O22 0.0 . . . . ?
O1 Cu4 O1 C1 -2.5(9) 5 . . . ?
O1 Cu4 O1 C1 81.6(9) 23 . . . ?
O1 Cu4 O1 C1 -86.8(9) 19 . . . ?
O22 Cu4 O1 C1 177.5(9) . . . . ?
Cu3 Cu4 O1 C1 -2.5(9) . . . . ?
O2 Cu3 O2 C1 2.2(9) 5 . . . ?
O2 Cu3 O2 C1 -82.1(10) 23 . . . ?
O2 Cu3 O2 C1 86.6(10) 19 . . . ?
O21 Cu3 O2 C1 -177.8(9) . . . . ?
Cu4 Cu3 O2 C1 2.2(9) . . . . ?
O7 Cu1 O5 C16 -5(2) 24 . . . ?
O7 Cu1 O5 C16 83.6(9) . . . . ?
O5 Cu1 O5 C16 -85.2(9) 24 . . . ?
O19 Cu1 O5 C16 -180.0(9) . . . . ?
Cu2 Cu1 O5 C16 -2.1(9) . . . . ?
O6 Cu2 O6 C16 87.4(9) 24 . . . ?
O8 Cu2 O6 C16 -81.6(9) . . . . ?
O8 Cu2 O6 C16 8(2) 24 . . . ?
O20 Cu2 O6 C16 -177.3(9) . . . . ?
Cu1 Cu2 O6 C16 2.0(8) . . . . ?
O7 Cu1 O7 C20 88.4(9) 24 . . . ?
O5 Cu1 O7 C20 0(2) 24 . . . ?
O5 Cu1 O7 C20 -80.1(9) . . . . ?
O19 Cu1 O7 C20 -174.9(9) . . . . ?
Cu2 Cu1 O7 C20 2.9(8) . . . . ?
O6 Cu2 O8 C20 5(2) 24 . . . ?
O6 Cu2 O8 C20 83.9(9) . . . . ?
O8 Cu2 O8 C20 -84.9(10) 24 . . . ?
O20 Cu2 O8 C20 179.1(10) . . . . ?
Cu1 Cu2 O8 C20 -1.6(9) . . . . ?
Cu4 O1 C1 O2 5.4(18) . . . . ?
Cu4 O1 C1 C2 -175.4(7) . . . . ?
Cu3 O2 C1 O1 -5.2(18) . . . . ?
Cu3 O2 C1 C2 175.6(7) . . . . ?
O1 C1 C2 C30 -178.7(12) . . . . ?
O2 C1 C2 C30 0.5(17) . . . . ?
O1 C1 C2 C3 10.4(17) . . . . ?
O2 C1 C2 C3 -170.4(11) . . . . ?
C30 C2 C3 C4 2.8(18) . . . . ?
C1 C2 C3 C4 173.6(10) . . . . ?
C2 C3 C4 C5 -0.7(17) . . . . ?
C2 C3 C4 C16 -178.2(10) . . . . ?
C3 C4 C5 C6 -0.5(18) . . . . ?
C16 C4 C5 C6 176.9(11) . . . . ?
C4 C5 C6 C30 -0.4(19) . . . . ?
C4 C5 C6 N1 -179.5(13) . . . . ?
C7' N1 C6 C5 48(3) . . . . ?
C7 N1 C6 C5 -173(3) . . . . ?
C7' N1 C6 C30 -131(3) . . . . ?
C7 N1 C6 C30 8(4) . . . . ?
C7' N1 C7 O15 171(3) . . . . ?
C6 N1 C7 O15 21(5) . . . . ?
C7' N1 C7 C10 -14(3) . . . . ?
C6 N1 C7 C10 -165(2) . . . . ?
C7 N1 C7' O15' -156(3) . . . . ?
C6 N1 C7' O15' 1(5) . . . . ?
C7 N1 C7' C10 11(2) . . . . ?
C6 N1 C7' C10 168.4(15) . . . . ?
O15' O15' C7' N1 81(30) 16 . . . ?
O15' O15' C7' C10 -84(30) 16 . . . ?
C14 C9 C10 C11 5(3) . . . . ?
C14 C9 C10 C7 -164(2) . . . . ?
C14 C9 C10 C7' 169.9(19) . . . . ?
N1 C7 C10 C11 164(3) . . . . ?
O15 C7 C10 C11 -22(4) . . . . ?
N1 C7 C10 C9 -25(4) . . . . ?
O15 C7 C10 C9 149(3) . . . . ?
N1 C7 C10 C7' 11(2) . . . . ?
O15 C7 C10 C7' -176(4) . . . . ?
N1 C7' C10 C11 -56(4) . . . . ?
O15' C7' C10 C11 110(4) . . . . ?
N1 C7' C10 C9 146(2) . . . . ?
O15' C7' C10 C9 -48(3) . . . . ?
N1 C7' C10 C7 -11(2) . . . . ?
O15' C7' C10 C7 154(4) . . . . ?
C9 C10 C11 C10 -4(4) . . . 21_655 ?
C7 C10 C11 C10 169(2) . . . 21_655 ?
C7' C10 C11 C10 -159.0(18) . . . 21_655 ?
C10 C9 C14 C9 -7(3) . . . 21_655 ?
C10 C9 C14 C15 178.9(16) . . . . ?
Cu1 O5 C16 O6 4.5(16) . . . . ?
Cu1 O5 C16 C4 -176.6(7) . . . . ?
Cu2 O6 C16 O5 -4.4(16) . . . . ?
Cu2 O6 C16 C4 176.8(7) . . . . ?
C5 C4 C16 O5 0.1(16) . . . . ?
C3 C4 C16 O5 177.6(10) . . . . ?
C5 C4 C16 O6 179.0(10) . . . . ?
C3 C4 C16 O6 -3.5(15) . . . . ?
Cu2 O8 C20 O7 4.6(17) . . . . ?
Cu2 O8 C20 C21 -176.3(7) . . . . ?
Cu1 O7 C20 O8 -5.3(16) . . . . ?
Cu1 O7 C20 C21 175.6(7) . . . . ?
O8 C20 C21 C23 6.2(18) . . . . ?
O7 C20 C21 C23 -174.6(12) . . . . ?
O8 C20 C21 C22 -175.7(11) . . . . ?
O7 C20 C21 C22 3.5(17) . . . . ?
C23 C21 C22 C27 1(2) . . . . ?
C20 C21 C22 C27 -177.3(12) . . . . ?
C22 C21 C23 C21 -3(2) . . . 23 ?
C20 C21 C23 C21 175.0(10) . . . 23 ?
C21 C22 C27 C22 1(2) . . . 23 ?
C21 C22 C27 N2 179.5(13) . . . . ?
C8 N2 C27 C22 26(4) 23 . . 23 ?
C8 N2 C27 C22 152(3) . . . 23 ?
C8 N2 C27 C22 -152(3) 23 . . . ?
C8 N2 C27 C22 -26(4) . . . . ?
C31 C28 C29 C32 0.000(3) . . . . ?
C31 C28 C29 C8 147.7(12) . . . . ?
C31 C28 C29 C8 -147.7(12) . . . 23 ?
C3 C2 C30 C6 -4(2) . . . . ?
C1 C2 C30 C6 -174.4(11) . . . . ?
C5 C6 C30 C2 2(2) . . . . ?
N1 C6 C30 C2 -178.4(13) . . . . ?
C28 C29 C32 C29 0.000(3) . . . 19_556 ?
C8 C29 C32 C29 -143.0(12) . . . 19_556 ?
C8 C29 C32 C29 143.0(12) 23 . . 19_556 ?
C8 N2 C8 O13' 143(2) 23 . . . ?
C27 N2 C8 O13' -4(5) . . . . ?
C8 N2 C8 C29 -28(3) 23 . . . ?
C27 N2 C8 C29 -174.3(18) . . . . ?
C27 N2 C8 C8 -146(4) . . . 23 ?
C28 C29 C8 O13' -40(6) . . . . ?
C32 C29 C8 O13' 108(5) . . . . ?
C8 C29 C8 O13' -141(5) 23 . . . ?
C28 C29 C8 N2 127(2) . . . . ?
C32 C29 C8 N2 -86(3) . . . . ?
C8 C29 C8 N2 26(3) 23 . . . ?
C28 C29 C8 C8 100.9(12) . . . 23 ?
C32 C29 C8 C8 -111.8(15) . . . 23 ?
C29 C28 C31 C28 0.000(5) . . . 19_556 ?
C29 C28 C31 C40 180.000(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.444
_refine_diff_density_min         -3.997
_refine_diff_density_rms         0.148
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 -0.019 -0.026 -0.011 12916 3826 ' '
_database_code_depnum_ccdc_archive 'CCDC 1006012'
