#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:24:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180181 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107776.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7107776
loop_
_publ_author_name
'Zhouqing Xu'
'Qiang Wang'
'Huijun Li'
'Wei Meng'
'Yi Han'
'Hongwei Hou'
'Yaoting Fan'
_publ_section_title
;
 Self-assembly of unprecedented [8 + 12] Cu-metallamacrocycle-based 3D
 metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              5736
_journal_paper_doi               10.1039/c2cc31590d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C28 H49 Cu4 N17 O19 S2'
_chemical_formula_sum            'C28 H49 Cu4 N17 O19 S2'
_chemical_formula_weight         1246.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   41.3528(18)
_cell_length_b                   41.3528(18)
_cell_length_c                   18.2765(15)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.25
_cell_volume                     27067(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58156
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             11448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         14834
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+61.0308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                7871
_reflns_number_total             14834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31590d.txt
_cod_data_source_block           complex-1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu1 Cu 0.422512(14) 0.127703(14) 0.42765(3) 0.03565(14) Uani 1 1 d .
Cu2 Cu 0.408526(15) 0.028816(15) 0.49975(3) 0.03887(15) Uani 1 1 d .
Cu3 Cu 0.413739(16) 0.226419(15) 0.39486(3) 0.04015(15) Uani 1 1 d .
Cu4 Cu 0.408245(16) -0.074350(15) 0.52230(3) 0.04179(15) Uani 1 1 d .
N1 N 0.45036(11) -0.08155(11) 0.4794(2) 0.0457(9) Uani 1 1 d .
N2 N 0.43882(10) -0.02562(10) 0.4746(2) 0.0406(9) Uani 1 1 d .
N3 N 0.43618(10) 0.00508(10) 0.46152(19) 0.0392(8) Uani 1 1 d .
N4 N 0.48336(10) 0.00913(10) 0.3924(2) 0.0421(9) Uani 1 1 d .
N5 N 0.44373(9) 0.06901(9) 0.42756(18) 0.0334(8) Uani 1 1 d .
N6 N 0.45073(9) 0.10263(9) 0.39928(18) 0.0336(8) Uani 1 1 d .
N8 N 0.38306(13) 0.24014(12) 0.4644(2) 0.0586(12) Uani 1 1 d .
N9 N 0.39657(11) 0.18545(10) 0.4651(2) 0.0454(9) Uani 1 1 d .
N10 N 0.39834(11) 0.15376(10) 0.47479(19) 0.0400(9) Uani 1 1 d .
N11 N 0.36188(15) 0.15547(13) 0.5641(2) 0.0694(14) Uani 1 1 d .
N12 N 0.39496(11) 0.09204(10) 0.5111(2) 0.0438(9) Uani 1 1 d .
N13 N 0.38862(12) 0.05881(11) 0.5380(2) 0.0499(10) Uani 1 1 d .
N14 N 0.35573(16) 0.07774(14) 0.6052(3) 0.0835(18) Uani 1 1 d .
N15 N 0.5251(2) 0.2901(3) 0.4913(6) 0.170(4) Uani 1 1 d D
N16 N 0.3213(4) -0.1410(5) 0.3610(7) 0.318(9) Uani 1 1 d DU
O1 O 0.42660(9) 0.20013(9) 0.32078(16) 0.0464(8) Uani 1 1 d .
O2 O 0.49369(9) 0.22954(9) 0.31060(19) 0.0582(9) Uani 1 1 d .
O3 O 0.46095(8) 0.17358(8) 0.37815(16) 0.0436(7) Uani 1 1 d .
O5 O 0.33700(9) -0.04276(10) 0.63298(18) 0.0557(9) Uani 1 1 d .
O6 O 0.37018(8) -0.06225(8) 0.55402(17) 0.0463(8) Uani 1 1 d .
O7 O 0.39917(9) 0.00220(8) 0.59299(16) 0.0457(8) Uani 1 1 d .
O9 O 0.36222(11) 0.00066(12) 0.4161(2) 0.0632(11) Uani 1 1 d .
O10 O 0.46760(13) 0.26689(12) 0.4446(2) 0.0808(13) Uani 1 1 d .
O11 O 0.37410(14) -0.10413(13) 0.4216(2) 0.0844(13) Uani 1 1 d .
O12 O 0.5453(5) 0.3131(4) 0.2447(9) 0.417(11) Uani 1 1 d .
O13 O 0.4201(5) 0.0464(4) 0.7768(8) 0.399(10) Uani 1 1 d .
O14 O 0.4313(6) 0.9299(6) 0.2461(11) 0.490(13) Uani 1 1 d .
O15 O 0.5288(4) 0.8258(4) 0.3898(11) 0.411(11) Uani 1 1 d .
S2 S 0.37402(3) -0.03716(3) 0.61581(6) 0.0381(3) Uani 1 1 d .
S1 S 0.45917(3) 0.19469(3) 0.31442(6) 0.0381(3) Uani 1 1 d .
C1 C 0.45462(16) -0.11113(14) 0.4857(3) 0.0560(13) Uani 1 1 d .
H1 H 0.4374 -0.1313 0.5135 0.067 Uiso 1 1 calc R
C2 C 0.48362(17) -0.11335(16) 0.4525(3) 0.0618(15) Uani 1 1 d .
H2 H 0.4862 -0.1343 0.4586 0.074 Uiso 1 1 calc R
C3 C 0.50851(16) -0.08356(17) 0.4101(3) 0.0663(15) Uani 1 1 d .
H3 H 0.5281 -0.0845 0.3870 0.080 Uiso 1 1 calc R
C4 C 0.50476(14) -0.05271(15) 0.4019(3) 0.0531(12) Uani 1 1 d .
H4 H 0.5215 -0.0324 0.3738 0.064 Uiso 1 1 calc R
C5 C 0.47505(13) -0.05294(13) 0.4368(2) 0.0433(11) Uani 1 1 d .
C6 C 0.46661(12) -0.02237(12) 0.4331(2) 0.0397(10) Uani 1 1 d .
C7 C 0.46352(12) 0.02492(12) 0.4127(2) 0.0370(10) Uani 1 1 d .
C8 C 0.46632(11) 0.06032(11) 0.3930(2) 0.0336(9) Uani 1 1 d .
C10 C 0.3780(2) 0.27004(16) 0.4602(3) 0.080(2) Uani 1 1 d .
H10 H 0.3881 0.2862 0.4206 0.096 Uiso 1 1 calc R
C11 C 0.3586(3) 0.2773(2) 0.5121(4) 0.119(3) Uani 1 1 d .
H11 H 0.3562 0.2985 0.5086 0.143 Uiso 1 1 calc R
C12 C 0.3428(3) 0.2532(2) 0.5687(4) 0.138(4) Uani 1 1 d .
H12 H 0.3288 0.2572 0.6035 0.165 Uiso 1 1 calc R
C13 C 0.3478(2) 0.2224(2) 0.5745(4) 0.106(3) Uani 1 1 d .
H13 H 0.3376 0.2058 0.6133 0.127 Uiso 1 1 calc R
C14 C 0.36834(18) 0.21721(16) 0.5210(3) 0.0672(17) Uani 1 1 d .
C15 C 0.37472(16) 0.18498(14) 0.5191(3) 0.0548(13) Uani 1 1 d .
C16 C 0.37718(15) 0.13715(13) 0.5331(3) 0.0509(13) Uani 1 1 d .
C17 C 0.37496(15) 0.10214(14) 0.5530(3) 0.0543(13) Uani 1 1 d .
C18 C 0.36525(19) 0.05142(17) 0.5938(3) 0.079(2) Uani 1 1 d .
H18 H 0.3563 0.0300 0.6223 0.095 Uiso 1 1 calc R
C20 C 0.4907(3) 0.2630(3) 0.4676(5) 0.128(3) Uani 1 1 d .
H20 H 0.4859 0.2386 0.4709 0.153 Uiso 1 1 calc R
C21 C 0.5365(4) 0.3289(3) 0.4880(10) 0.258(9) Uani 1 1 d D
H21A H 0.5209 0.3311 0.4519 0.387 Uiso 1 1 d R
H21B H 0.5621 0.3425 0.4723 0.387 Uiso 1 1 d R
H21C H 0.5340 0.3388 0.5337 0.387 Uiso 1 1 d R
C22 C 0.5525(5) 0.2808(5) 0.5253(13) 0.375(16) Uani 1 1 d D
H22A H 0.5492 0.2809 0.5773 0.562 Uiso 1 1 d R
H22B H 0.5774 0.2999 0.5126 0.562 Uiso 1 1 d R
H22C H 0.5488 0.2569 0.5105 0.562 Uiso 1 1 d R
C23 C 0.3401(4) -0.1242(4) 0.4193(6) 0.169(5) Uani 1 1 d U
H23 H 0.3268 -0.1276 0.4625 0.203 Uiso 1 1 calc R
C24 C 0.2795(5) -0.1675(8) 0.3669(13) 0.50(2) Uani 1 1 d DU
H24A H 0.2767 -0.1891 0.3417 0.745 Uiso 1 1 d R
H24B H 0.2636 -0.1596 0.3448 0.745 Uiso 1 1 d R
H24C H 0.2727 -0.1736 0.4174 0.745 Uiso 1 1 d R
C25 C 0.3412(7) -0.1226(9) 0.2879(9) 0.58(3) Uani 1 1 d DU
H25A H 0.3427 -0.1404 0.2565 0.871 Uiso 1 1 d R
H25B H 0.3659 -0.1036 0.3016 0.871 Uiso 1 1 d R
H25C H 0.3290 -0.1113 0.2625 0.871 Uiso 1 1 d R
O4 O 0.45362(8) 0.17252(9) 0.24696(17) 0.0478(8) Uani 1 1 d .
O8 O 0.39168(9) -0.04405(9) 0.67808(17) 0.0506(8) Uani 1 1 d .
N7 N 0.48782(9) 0.08605(10) 0.34356(18) 0.0354(8) Uani 1 1 d .
C9 C 0.47695(12) 0.11174(12) 0.3495(2) 0.0380(10) Uani 1 1 d .
H9 H 0.4868 0.1334 0.3216 0.046 Uiso 1 1 calc R
C19 C 0.3588(2) -0.0300(2) 0.3738(4) 0.105(3) Uani 1 1 d .
H19A H 0.3799 -0.0214 0.3416 0.157 Uiso 1 1 calc R
H19B H 0.3363 -0.0405 0.3454 0.157 Uiso 1 1 calc R
H19C H 0.3580 -0.0488 0.4059 0.157 Uiso 1 1 calc R
H9A H 0.3675(19) 0.0163(19) 0.392(4) 0.08(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
N6 Cu1 O3 88.92(13) . .
N6 Cu1 N10 169.18(15) . .
O3 Cu1 N10 93.37(14) . .
N6 Cu1 N12 94.58(14) . .
O3 Cu1 N12 158.24(15) . .
N10 Cu1 N12 79.46(14) . .
N6 Cu1 O8 98.69(13) . 8_544
O3 Cu1 O8 102.86(12) . 8_544
N10 Cu1 O8 91.11(14) . 8_544
N12 Cu1 O8 97.83(14) . 8_544
N13 Cu2 O7 91.06(14) . .
N13 Cu2 N3 171.42(17) . .
O7 Cu2 N3 91.69(14) . .
N13 Cu2 N5 94.01(14) . .
O7 Cu2 N5 151.14(14) . .
N3 Cu2 N5 79.73(14) . .
N13 Cu2 O9 92.98(17) . .
O7 Cu2 O9 114.80(15) . .
N3 Cu2 O9 93.25(16) . .
N5 Cu2 O9 93.30(15) . .
N9 Cu3 O1 93.13(14) . .
N9 Cu3 N7 167.35(16) . 17
O1 Cu3 N7 91.84(13) . 17
N9 Cu3 N8 80.05(15) . .
O1 Cu3 N8 161.34(16) . .
N7 Cu3 N8 91.64(15) 17 .
N9 Cu3 O10 100.28(17) . .
O1 Cu3 O10 104.68(16) . .
N7 Cu3 O10 89.69(15) 17 .
N8 Cu3 O10 93.66(19) . .
O4 Cu4 O6 91.79(13) 6 .
O4 Cu4 N2 169.99(14) 6 .
O6 Cu4 N2 93.23(14) . .
O4 Cu4 N1 95.47(14) 6 .
O6 Cu4 N1 172.63(14) . .
N2 Cu4 N1 79.80(15) . .
O4 Cu4 O11 92.65(16) 6 .
O6 Cu4 O11 90.98(16) . .
N2 Cu4 O11 95.92(17) . .
N1 Cu4 O11 87.39(17) . .
C1 N1 C5 117.7(4) . .
C1 N1 Cu4 127.7(4) . .
C5 N1 Cu4 114.4(3) . .
C6 N2 N3 106.1(3) . .
C6 N2 Cu4 116.0(3) . .
N3 N2 Cu4 136.9(3) . .
C7 N3 N2 104.6(3) . .
C7 N3 Cu2 116.8(3) . .
N2 N3 Cu2 138.3(3) . .
C7 N4 C6 100.1(3) . .
C8 N5 N6 106.1(3) . .
C8 N5 Cu2 113.6(3) . .
N6 N5 Cu2 140.2(3) . .
C9 N6 N5 106.0(3) . .
C9 N6 Cu1 130.3(3) . .
N5 N6 Cu1 123.5(2) . .
C14 N8 C10 118.1(4) . .
C14 N8 Cu3 114.1(3) . .
C10 N8 Cu3 127.7(4) . .
C15 N9 N10 104.7(4) . .
C15 N9 Cu3 116.7(3) . .
N10 N9 Cu3 138.5(3) . .
C16 N10 N9 105.2(3) . .
C16 N10 Cu1 116.4(3) . .
N9 N10 Cu1 138.4(3) . .
C16 N11 C15 100.0(4) . .
C17 N12 N13 105.8(3) . .
C17 N12 Cu1 114.4(3) . .
N13 N12 Cu1 139.7(3) . .
C18 N13 N12 105.1(4) . .
C18 N13 Cu2 128.6(3) . .
N12 N13 Cu2 126.3(3) . .
C17 N14 C18 101.4(4) . .
C20 N15 C21 122.1(10) . .
C20 N15 C22 122.0(11) . .
C21 N15 C22 115.8(11) . .
C23 N16 C24 119.2(16) . .
C23 N16 C25 114.5(15) . .
C24 N16 C25 123.3(16) . .
S1 O1 Cu3 131.06(19) . .
S1 O3 Cu1 132.18(18) . .
S2 O6 Cu4 125.63(19) . .
S2 O7 Cu2 133.8(2) . .
C19 O9 Cu2 120.2(4) . .
C19 O9 H9A 109(6) . .
Cu2 O9 H9A 98(6) . .
C20 O10 Cu3 130.8(6) . .
C23 O11 Cu4 125.9(7) . .
O5 S2 O8 112.9(2) . .
O5 S2 O7 109.7(2) . .
O8 S2 O7 106.79(19) . .
O5 S2 O6 108.30(19) . .
O8 S2 O6 110.25(19) . .
O7 S2 O6 108.83(18) . .
O2 S1 O3 108.22(19) . .
O2 S1 O4 110.4(2) . .
O3 S1 O4 109.10(19) . .
O2 S1 O1 112.1(2) . .
O3 S1 O1 110.26(18) . .
O4 S1 O1 106.76(18) . .
N1 C1 C2 122.8(5) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 118.0(5) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C2 C3 C4 120.8(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 117.2(5) . .
C5 C4 H4 121.4 . .
C3 C4 H4 121.4 . .
N1 C5 C4 123.4(4) . .
N1 C5 C6 112.2(4) . .
C4 C5 C6 124.4(4) . .
N2 C6 N4 114.4(4) . .
N2 C6 C5 116.8(4) . .
N4 C6 C5 128.8(4) . .
N4 C7 N3 114.8(4) . .
N4 C7 C8 131.8(4) . .
N3 C7 C8 113.3(4) . .
N5 C8 N7 112.7(4) . .
N5 C8 C7 116.5(4) . .
N7 C8 C7 130.8(4) . .
N8 C10 C11 122.4(5) . .
N8 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C10 119.0(6) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C11 C12 C13 119.6(6) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 118.2(6) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
N8 C14 C13 122.6(5) . .
N8 C14 C15 113.6(4) . .
C13 C14 C15 123.7(5) . .
N9 C15 N11 115.1(4) . .
N9 C15 C14 115.4(4) . .
N11 C15 C14 129.6(4) . .
N10 C16 N11 115.0(4) . .
N10 C16 C17 114.4(4) . .
N11 C16 C17 130.6(4) . .
N14 C17 N12 113.8(4) . .
N14 C17 C16 130.9(4) . .
N12 C17 C16 115.3(4) . .
N13 C18 N14 113.9(5) . .
N13 C18 H18 123.1 . .
N14 C18 H18 123.1 . .
O10 C20 N15 127.6(10) . .
O10 C20 H20 116.2 . .
N15 C20 H20 116.2 . .
N15 C21 H21A 106.1 . .
N15 C21 H21B 108.8 . .
H21A C21 H21B 109.5 . .
N15 C21 H21C 113.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N15 C22 H22A 106.3 . .
N15 C22 H22B 108.9 . .
H22A C22 H22B 109.5 . .
N15 C22 H22C 113.1 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O11 C23 N16 124.6(13) . .
O11 C23 H23 117.7 . .
N16 C23 H23 117.7 . .
N16 C24 H24A 101.6 . .
N16 C24 H24B 116.7 . .
H24A C24 H24B 109.5 . .
N16 C24 H24C 109.7 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N16 C25 H25A 110.9 . .
N16 C25 H25B 105.3 . .
H25A C25 H25B 109.5 . .
N16 C25 H25C 112.0 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S1 O4 Cu4 124.45(18) . 8_544
S2 O8 Cu1 133.5(2) . 6
C8 N7 C9 102.8(3) . .
C8 N7 Cu3 125.1(3) . 18_545
C9 N7 Cu3 131.5(3) . 18_545
N6 C9 N7 112.4(4) . .
N6 C9 H9 123.8 . .
N7 C9 H9 123.8 . .
O9 C19 H19A 109.5 . .
O9 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O9 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.979(3) .
Cu1 O3 1.982(3) .
Cu1 N10 1.995(3) .
Cu1 N12 2.029(3) .
Cu1 O8 2.218(3) 8_544
Cu2 N13 1.930(4) .
Cu2 O7 1.959(3) .
Cu2 N3 1.970(3) .
Cu2 N5 2.050(3) .
Cu2 O9 2.265(4) .
Cu3 N9 1.955(4) .
Cu3 O1 1.969(3) .
Cu3 N7 1.983(3) 17
Cu3 N8 2.065(4) .
Cu3 O10 2.204(4) .
Cu4 O4 1.957(3) 6
Cu4 O6 1.963(3) .
Cu4 N2 1.968(4) .
Cu4 N1 2.063(4) .
Cu4 O11 2.271(4) .
N1 C1 1.325(6) .
N1 C5 1.356(6) .
N2 C6 1.327(5) .
N2 N3 1.349(5) .
N3 C7 1.350(5) .
N4 C7 1.331(5) .
N4 C6 1.351(6) .
N5 C8 1.317(5) .
N5 N6 1.371(4) .
N6 C9 1.318(5) .
N8 C14 1.327(6) .
N8 C10 1.356(6) .
N9 C15 1.332(6) .
N9 N10 1.360(5) .
N10 C16 1.332(5) .
N11 C16 1.332(6) .
N11 C15 1.341(6) .
N12 C17 1.338(6) .
N12 N13 1.355(5) .
N13 C18 1.331(6) .
N14 C17 1.326(6) .
N14 C18 1.346(7) .
N15 C20 1.367(11) .
N15 C21 1.427(11) .
N15 C22 1.504(12) .
N16 C23 1.298(14) .
N16 C24 1.519(15) .
N16 C25 1.553(15) .
O1 S1 1.477(3) .
O2 S1 1.436(3) .
O3 S1 1.479(3) .
O5 S2 1.463(3) .
O6 S2 1.487(3) .
O7 S2 1.487(3) .
O9 C19 1.431(8) .
O9 H9A 0.72(6) .
O10 C20 1.127(10) .
O11 C23 1.225(13) .
S2 O8 1.455(3) .
S1 O4 1.484(3) .
C1 C2 1.387(7) .
C1 H1 0.9300 .
C2 C3 1.381(8) .
C2 H2 0.9300 .
C3 C4 1.368(7) .
C3 H3 0.9300 .
C4 C5 1.381(6) .
C4 H4 0.9300 .
C5 C6 1.472(6) .
C7 C8 1.454(6) .
C8 N7 1.339(5) .
C10 C11 1.371(8) .
C10 H10 0.9300 .
C11 C12 1.356(9) .
C11 H11 0.9300 .
C12 C13 1.393(9) .
C12 H12 0.9300 .
C13 C14 1.379(7) .
C13 H13 0.9300 .
C14 C15 1.482(7) .
C16 C17 1.450(6) .
C18 H18 0.9300 .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O4 Cu4 1.957(3) 8_544
O8 Cu1 2.218(3) 6
N7 C9 1.349(5) .
N7 Cu3 1.984(3) 18_545
C9 H9 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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 0.000 0.000 -0.006 3035 701 ' '
2 0.333 0.667 0.187 3035 701 ' '
3 0.667 0.333 0.853 3035 701 ' '
