#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104355.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_4104355
loop_
_publ_author_name
'Jian-Rong Li'
'Daren J. Timmons'
'Hong-Cai Zhou'
_publ_contact_author
;
Hong-Cai Zhou
Department of Chemistry, Texas A&M University, 
PO Box 30012, College Station, TX 77842-3012, USA
;
_publ_contact_author_email       zhou@mail.chem.tamu.edu
_publ_section_title
;
 Interconversion between Molecular Polyhedra and Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6368
_journal_page_last               6369
_journal_paper_doi               10.1021/ja901731z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C198 H162 Cu12 N18 O60'
_chemical_formula_sum            'C198 H162 Cu12 N18 O60'
_chemical_formula_weight         4515.94
_chemical_name_common            none
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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            3
_cell_length_a                   24.560(3)
_cell_length_b                   24.560(3)
_cell_length_c                   59.190(9)
_cell_measurement_reflns_used    9101
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      21.165
_cell_measurement_theta_min      2.575
_cell_volume                     30920(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      213(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKE SMART APEX'
_diffrn_measurement_method       'omega 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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            86603
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    0.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         14094
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0828
_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)+(0.1099P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                5714
_reflns_number_total             14094
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja901731z_si_002_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4104355
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 0.50343(3) 1.03302(3) 0.072086(11) 0.0619(3) Uani 1 1 d .
O1 O 0.41612(17) 0.97161(17) 0.11448(6) 0.0656(10) Uani 1 1 d .
N1 N 0.2776(3) 1.0999(3) 0.15790(10) 0.104(2) Uani 1 1 d .
H1A H 0.2696 1.1304 0.1562 0.125 Uiso 1 1 calc R
C1 C 0.4201(3) 1.0225(3) 0.10762(9) 0.0648(16) Uani 1 1 d .
Cu2 Cu 0.45695(3) 0.93240(3) 0.097156(10) 0.0571(2) Uani 1 1 d .
O2 O 0.45251(18) 1.05654(19) 0.09118(6) 0.0722(11) Uani 1 1 d .
N2 N 0.1638(3) 0.8147(3) 0.00768(10) 0.110(2) Uani 1 1 d .
H2A H 0.1505 0.8264 -0.0040 0.132 Uiso 1 1 calc R
C2 C 0.3829(3) 1.0444(3) 0.12042(10) 0.0634(15) Uani 1 1 d .
O3 O 0.38652(17) 0.89935(16) 0.07567(6) 0.0636(10) Uani 1 1 d .
N3 N 0.5604(10) 1.1814(8) 0.0242(2) 0.586(9) Uiso 1 1 d D
C3 C 0.3828(3) 1.0992(3) 0.11422(11) 0.0798(19) Uani 1 1 d .
H3A H 0.4074 1.1221 0.1018 0.096 Uiso 1 1 calc R
O4 O 0.42930(18) 0.98539(17) 0.05253(6) 0.0700(11) Uani 1 1 d .
C4 C 0.3500(3) 1.1208(3) 0.12485(12) 0.095(2) Uani 1 1 d .
H4A H 0.3503 1.1574 0.1199 0.115 Uiso 1 1 calc R
O5 O 0.09369(16) 0.59663(16) 0.07668(6) 0.0623(10) Uani 1 1 d .
C5 C 0.3142(3) 1.0869(3) 0.14397(12) 0.0849(19) Uani 1 1 d .
O6 O 0.00346(17) 0.55147(18) 0.05593(6) 0.0727(11) Uani 1 1 d .
C6 C 0.3146(3) 1.0321(3) 0.15162(10) 0.0691(16) Uani 1 1 d .
O7 O 0.22014(17) 0.86607(17) 0.21780(6) 0.0626(10) Uani 1 1 d .
C7 C 0.3495(3) 1.0122(3) 0.13984(9) 0.0622(15) Uani 1 1 d .
H7A H 0.3511 0.9767 0.1448 0.075 Uiso 1 1 calc R
O8 O 0.16848(19) 0.9039(2) 0.23829(7) 0.0760(11) Uani 1 1 d .
C8 C 0.2598(3) 0.9640(3) 0.18725(9) 0.0608(14) Uani 1 1 d .
H8A H 0.2741 0.9353 0.1854 0.073 Uiso 1 1 calc R
O9 O 0.54315(19) 1.11671(18) 0.05159(7) 0.0810(12) Uani 1 1 d D
C9 C 0.2772(3) 1.0121(3) 0.17201(10) 0.0681(16) Uani 1 1 d .
O10 O 0.4190(2) 0.8478(2) 0.11694(8) 0.1062(16) Uani 1 1 d D
H101 H 0.4060 0.8533 0.1292 0.159 Uiso 1 1 calc RD
H102 H 0.413(4) 0.8123(12) 0.1122(8) 0.159 Uiso 1 1 d D
C10 C 0.2553(4) 1.0551(3) 0.17548(12) 0.090(2) Uani 1 1 d .
C11 C 0.2171(3) 1.0501(3) 0.19349(12) 0.093(2) Uani 1 1 d .
H11A H 0.2027 1.0788 0.1954 0.111 Uiso 1 1 calc R
C12 C 0.2008(3) 1.0011(3) 0.20859(12) 0.086(2) Uani 1 1 d .
H12A H 0.1757 0.9969 0.2212 0.103 Uiso 1 1 calc R
C13 C 0.2215(3) 0.9574(3) 0.20524(11) 0.0727(17) Uani 1 1 d .
C14 C 0.2020(3) 0.9039(3) 0.22203(10) 0.0639(15) Uani 1 1 d .
C15 C 0.3858(3) 0.9308(3) 0.05833(9) 0.0604(15) Uani 1 1 d .
C16 C 0.3291(3) 0.9000(3) 0.04408(9) 0.0607(15) Uani 1 1 d .
C17 C 0.3223(3) 0.9326(3) 0.02523(10) 0.0808(19) Uani 1 1 d .
H17A H 0.3558 0.9731 0.0219 0.097 Uiso 1 1 calc R
C18 C 0.2711(3) 0.9091(3) 0.01195(11) 0.091(2) Uani 1 1 d .
H18A H 0.2689 0.9320 -0.0004 0.110 Uiso 1 1 calc R
C19 C 0.2209(4) 0.8487(3) 0.01721(11) 0.087(2) Uani 1 1 d .
C20 C 0.2264(3) 0.8141(3) 0.03607(9) 0.0653(15) Uani 1 1 d .
C21 C 0.2803(3) 0.8417(3) 0.04927(9) 0.0611(15) Uani 1 1 d .
H21A H 0.2832 0.8200 0.0619 0.073 Uiso 1 1 calc R
C22 C 0.1427(3) 0.7041(3) 0.05085(9) 0.0662(16) Uani 1 1 d .
H22A H 0.1669 0.7023 0.0629 0.079 Uiso 1 1 calc R
C23 C 0.1673(3) 0.7571(3) 0.03725(10) 0.0673(16) Uani 1 1 d .
C24 C 0.1298(3) 0.7592(3) 0.01894(13) 0.094(2) Uani 1 1 d .
C25 C 0.0700(3) 0.7099(3) 0.01508(12) 0.098(2) Uani 1 1 d .
H25A H 0.0448 0.7118 0.0035 0.118 Uiso 1 1 calc R
C26 C 0.0481(3) 0.6576(3) 0.02871(11) 0.084(2) Uani 1 1 d .
H26A H 0.0082 0.6230 0.0258 0.101 Uiso 1 1 calc R
C27 C 0.0834(3) 0.6540(3) 0.04698(10) 0.0696(16) Uani 1 1 d .
C28 C 0.0587(3) 0.5957(3) 0.06128(9) 0.0635(15) Uani 1 1 d .
C29 C 0.5226(10) 1.1457(12) 0.0405(4) 0.586(9) Uiso 1 1 d D
H29A H 0.4834 1.1424 0.0434 0.703 Uiso 1 1 calc R
C30 C 0.5767(12) 1.2413(9) 0.0177(6) 0.586(9) Uiso 1 1 d D
H30A H 0.5990 1.2508 0.0033 0.703 Uiso 1 1 calc R
H30B H 0.6055 1.2711 0.0290 0.703 Uiso 1 1 calc R
C31 C 0.5198(16) 1.2502(13) 0.0153(6) 0.586(9) Uiso 1 1 d D
H31A H 0.5336 1.2931 0.0108 0.879 Uiso 1 1 calc R
H31B H 0.4979 1.2415 0.0296 0.879 Uiso 1 1 calc R
H31C H 0.4916 1.2215 0.0039 0.879 Uiso 1 1 calc R
C32 C 0.6053(10) 1.1688(14) 0.0138(4) 0.586(9) Uiso 1 1 d D
H32A H 0.6080 1.1354 0.0219 0.703 Uiso 1 1 calc R
H32B H 0.6470 1.2067 0.0137 0.703 Uiso 1 1 calc R
C33 C 0.5812(16) 1.1478(17) -0.0106(4) 0.586(9) Uiso 1 1 d D
H33A H 0.6080 1.1351 -0.0182 0.879 Uiso 1 1 calc R
H33B H 0.5820 1.1825 -0.0187 0.879 Uiso 1 1 calc R
H33C H 0.5385 1.1127 -0.0101 0.879 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Cu1 O4 170.58(16) 14_455 .
O8 Cu1 O2 89.22(17) 14_455 .
O4 Cu1 O2 88.72(16) . .
O8 Cu1 O6 90.32(17) 14_455 3_565
O4 Cu1 O6 90.20(16) . 3_565
O2 Cu1 O6 170.53(15) . 3_565
O8 Cu1 O9 94.83(16) 14_455 .
O4 Cu1 O9 94.51(16) . .
O2 Cu1 O9 95.40(15) . .
O6 Cu1 O9 94.07(15) 3_565 .
O8 Cu1 Cu2 84.39(11) 14_455 .
O4 Cu1 Cu2 86.28(11) . .
O2 Cu1 Cu2 84.85(11) . .
O6 Cu1 Cu2 85.68(11) 3_565 .
O9 Cu1 Cu2 179.17(12) . .
C1 O1 Cu2 120.1(4) . .
C5 N1 C10 107.8(5) . .
C5 N1 H1A 126.1 . .
C10 N1 H1A 126.1 . .
O2 C1 O1 127.4(6) . .
O2 C1 C2 116.8(5) . .
O1 C1 C2 115.8(5) . .
O7 Cu2 O3 169.80(15) 14_455 .
O7 Cu2 O5 90.11(15) 14_455 3_565
O3 Cu2 O5 89.82(15) . 3_565
O7 Cu2 O1 89.43(15) 14_455 .
O3 Cu2 O1 88.92(15) . .
O5 Cu2 O1 170.23(15) 3_565 .
O7 Cu2 O10 95.20(18) 14_455 .
O3 Cu2 O10 94.99(18) . .
O5 Cu2 O10 93.58(17) 3_565 .
O1 Cu2 O10 96.18(17) . .
O7 Cu2 Cu1 85.52(10) 14_455 .
O3 Cu2 Cu1 84.32(10) . .
O5 Cu2 Cu1 84.69(10) 3_565 .
O1 Cu2 Cu1 85.54(10) . .
O10 Cu2 Cu1 178.14(14) . .
C1 O2 Cu1 121.7(4) . .
C19 N2 C24 110.0(5) . .
C19 N2 H2A 125.0 . .
C24 N2 H2A 125.0 . .
C3 C2 C7 118.4(6) . .
C3 C2 C1 121.0(5) . .
C7 C2 C1 120.6(5) . .
C15 O3 Cu2 122.7(4) . .
C29 N3 C30 130.2(10) . .
C29 N3 C32 122.4(9) . .
C30 N3 C32 105.6(8) . .
C4 C3 C2 123.8(6) . .
C4 C3 H3A 118.1 . .
C2 C3 H3A 118.1 . .
C15 O4 Cu1 120.4(4) . .
C3 C4 C5 117.8(6) . .
C3 C4 H4A 121.1 . .
C5 C4 H4A 121.1 . .
C28 O5 Cu2 121.5(4) . 2_665
N1 C5 C4 129.0(7) . .
N1 C5 C6 110.1(6) . .
C4 C5 C6 120.9(6) . .
C28 O6 Cu1 119.3(4) . 2_665
C7 C6 C5 118.4(6) . .
C7 C6 C9 135.1(5) . .
C5 C6 C9 106.4(5) . .
C14 O7 Cu2 120.3(4) . 15
C6 C7 C2 120.7(5) . .
C6 C7 H7A 119.7 . .
C2 C7 H7A 119.7 . .
C14 O8 Cu1 120.3(4) . 15
C9 C8 C13 120.8(5) . .
C9 C8 H8A 119.6 . .
C13 C8 H8A 119.6 . .
C29 O9 Cu1 136.2(10) . .
C8 C9 C10 118.3(6) . .
C8 C9 C6 135.4(5) . .
C10 C9 C6 106.3(5) . .
Cu2 O10 H101 109.5 . .
Cu2 O10 H102 125(2) . .
H101 O10 H102 124.5 . .
C11 C10 N1 128.2(7) . .
C11 C10 C9 122.6(7) . .
N1 C10 C9 109.3(6) . .
C10 C11 C12 117.4(6) . .
C10 C11 H11A 121.3 . .
C12 C11 H11A 121.3 . .
C11 C12 C13 120.8(6) . .
C11 C12 H12A 119.6 . .
C13 C12 H12A 119.6 . .
C8 C13 C12 120.2(6) . .
C8 C13 C14 120.7(5) . .
C12 C13 C14 119.2(5) . .
O7 C14 O8 129.1(6) . .
O7 C14 C13 116.1(5) . .
O8 C14 C13 114.8(5) . .
O4 C15 O3 126.0(5) . .
O4 C15 C16 117.8(5) . .
O3 C15 C16 116.2(5) . .
C21 C16 C17 118.5(5) . .
C21 C16 C15 121.2(5) . .
C17 C16 C15 120.2(5) . .
C18 C17 C16 124.1(6) . .
C18 C17 H17A 118.0 . .
C16 C17 H17A 118.0 . .
C17 C18 C19 117.5(6) . .
C17 C18 H18A 121.3 . .
C19 C18 H18A 121.3 . .
N2 C19 C18 130.7(6) . .
N2 C19 C20 109.5(6) . .
C18 C19 C20 119.8(6) . .
C21 C20 C23 134.8(5) . .
C21 C20 C19 119.7(6) . .
C23 C20 C19 105.4(5) . .
C16 C21 C20 120.5(5) . .
C16 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C27 C22 C23 120.8(5) . .
C27 C22 H22A 119.6 . .
C23 C22 H22A 119.6 . .
C22 C23 C20 134.5(5) . .
C22 C23 C24 119.0(6) . .
C20 C23 C24 106.5(5) . .
N2 C24 C25 130.4(6) . .
N2 C24 C23 108.7(5) . .
C25 C24 C23 121.0(6) . .
C26 C25 C24 117.9(6) . .
C26 C25 H25A 121.0 . .
C24 C25 H25A 121.0 . .
C25 C26 C27 122.8(6) . .
C25 C26 H26A 118.6 . .
C27 C26 H26A 118.6 . .
C22 C27 C26 118.5(5) . .
C22 C27 C28 120.0(5) . .
C26 C27 C28 121.4(5) . .
O5 C28 O6 128.6(5) . .
O5 C28 C27 116.6(5) . .
O6 C28 C27 114.8(5) . .
O9 C29 N3 114.3(11) . .
O9 C29 H29A 122.8 . .
N3 C29 H29A 122.8 . .
N3 C30 C31 112.5(10) . .
N3 C30 H30A 109.1 . .
C31 C30 H30A 109.1 . .
N3 C30 H30B 109.1 . .
C31 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 C33 105.4(9) . .
N3 C32 H32A 110.7 . .
C33 C32 H32A 110.7 . .
N3 C32 H32B 110.7 . .
C33 C32 H32B 110.7 . .
H32A C32 H32B 108.8 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.972(4) 14_455
Cu1 O4 1.973(4) .
Cu1 O2 1.974(4) .
Cu1 O6 1.974(4) 3_565
Cu1 O9 2.155(3) .
Cu1 Cu2 2.6060(9) .
O1 C1 1.271(6) .
O1 Cu2 1.988(4) .
N1 C5 1.370(8) .
N1 C10 1.411(8) .
N1 H1A 0.8700 .
C1 O2 1.270(6) .
C1 C2 1.480(8) .
Cu2 O7 1.957(4) 14_455
Cu2 O3 1.966(4) .
Cu2 O5 1.970(4) 3_565
Cu2 O10 2.150(4) .
N2 C19 1.345(8) .
N2 C24 1.365(8) .
N2 H2A 0.8700 .
C2 C3 1.398(8) .
C2 C7 1.403(7) .
O3 C15 1.290(6) .
N3 C29 1.321(8) .
N3 C30 1.373(9) .
N3 C32 1.425(9) .
C3 C4 1.324(8) .
C3 H3A 0.9400 .
O4 C15 1.275(6) .
C4 C5 1.419(8) .
C4 H4A 0.9400 .
O5 C28 1.245(6) .
O5 Cu2 1.970(4) 2_665
C5 C6 1.425(8) .
O6 C28 1.283(6) .
O6 Cu1 1.974(4) 2_665
C6 C7 1.369(7) .
C6 C9 1.446(8) .
O7 C14 1.240(6) .
O7 Cu2 1.957(4) 15
C7 H7A 0.9400 .
O8 C14 1.267(6) .
O8 Cu1 1.972(4) 15
C8 C9 1.373(7) .
C8 C13 1.375(7) .
C8 H8A 0.9400 .
O9 C29 1.247(10) .
C9 C10 1.418(8) .
O10 H101 0.8300 .
O10 H102 0.854(10) .
C10 C11 1.386(9) .
C11 C12 1.388(8) .
C11 H11A 0.9400 .
C12 C13 1.412(8) .
C12 H12A 0.9400 .
C13 C14 1.522(8) .
C15 C16 1.473(7) .
C16 C21 1.366(7) .
C16 C17 1.431(7) .
C17 C18 1.344(8) .
C17 H17A 0.9400 .
C18 C19 1.411(8) .
C18 H18A 0.9400 .
C19 C20 1.449(8) .
C20 C21 1.387(7) .
C20 C23 1.428(8) .
C21 H21A 0.9400 .
C22 C27 1.378(7) .
C22 C23 1.387(7) .
C22 H22A 0.9400 .
C23 C24 1.440(8) .
C24 C25 1.378(8) .
C25 C26 1.377(8) .
C25 H25A 0.9400 .
C26 C27 1.417(7) .
C26 H26A 0.9400 .
C27 C28 1.504(8) .
C29 H29A 0.9400 .
C30 C31 1.526(10) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C32 C33 1.547(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
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_4
Cu2 O1 C1 O2 -6.2(8) . .
Cu2 O1 C1 C2 174.1(3) . .
C1 O1 Cu2 O7 91.4(4) . 14_455
C1 O1 Cu2 O3 -78.5(4) . .
C1 O1 Cu2 O5 4.1(11) . 3_565
C1 O1 Cu2 O10 -173.4(4) . .
C1 O1 Cu2 Cu1 5.8(4) . .
O8 Cu1 Cu2 O7 -3.63(16) 14_455 14_455
O4 Cu1 Cu2 O7 177.60(16) . 14_455
O2 Cu1 Cu2 O7 -93.35(16) . 14_455
O6 Cu1 Cu2 O7 87.12(16) 3_565 14_455
O9 Cu1 Cu2 O7 14(9) . 14_455
O8 Cu1 Cu2 O3 175.50(16) 14_455 .
O4 Cu1 Cu2 O3 -3.27(15) . .
O2 Cu1 Cu2 O3 85.78(16) . .
O6 Cu1 Cu2 O3 -93.75(16) 3_565 .
O9 Cu1 Cu2 O3 -166(100) . .
O8 Cu1 Cu2 O5 -94.15(16) 14_455 3_565
O4 Cu1 Cu2 O5 87.08(16) . 3_565
O2 Cu1 Cu2 O5 176.13(16) . 3_565
O6 Cu1 Cu2 O5 -3.40(16) 3_565 3_565
O9 Cu1 Cu2 O5 -76(9) . 3_565
O8 Cu1 Cu2 O1 86.15(16) 14_455 .
O4 Cu1 Cu2 O1 -92.62(16) . .
O2 Cu1 Cu2 O1 -3.57(16) . .
O6 Cu1 Cu2 O1 176.90(16) 3_565 .
O9 Cu1 Cu2 O1 104(9) . .
O8 Cu1 Cu2 O10 -116(5) 14_455 .
O4 Cu1 Cu2 O10 65(5) . .
O2 Cu1 Cu2 O10 154(5) . .
O6 Cu1 Cu2 O10 -26(5) 3_565 .
O9 Cu1 Cu2 O10 -98(10) . .
O1 C1 O2 Cu1 1.5(8) . .
C2 C1 O2 Cu1 -178.8(3) . .
O8 Cu1 O2 C1 -82.0(4) 14_455 .
O4 Cu1 O2 C1 88.8(4) . .
O6 Cu1 O2 C1 5.3(13) 3_565 .
O9 Cu1 O2 C1 -176.8(4) . .
Cu2 Cu1 O2 C1 2.4(4) . .
O2 C1 C2 C3 1.3(8) . .
O1 C1 C2 C3 -179.0(5) . .
O2 C1 C2 C7 -175.2(5) . .
O1 C1 C2 C7 4.5(8) . .
O7 Cu2 O3 C15 7.2(11) 14_455 .
O5 Cu2 O3 C15 -82.4(4) 3_565 .
O1 Cu2 O3 C15 87.9(4) . .
O10 Cu2 O3 C15 -176.0(4) . .
Cu1 Cu2 O3 C15 2.2(4) . .
C7 C2 C3 C4 -4.1(10) . .
C1 C2 C3 C4 179.3(6) . .
O8 Cu1 O4 C15 -2.1(12) 14_455 .
O2 Cu1 O4 C15 -79.6(4) . .
O6 Cu1 O4 C15 91.0(4) 3_565 .
O9 Cu1 O4 C15 -174.9(4) . .
Cu2 Cu1 O4 C15 5.4(4) . .
C2 C3 C4 C5 1.7(11) . .
C10 N1 C5 C4 -175.8(7) . .
C10 N1 C5 C6 2.3(8) . .
C3 C4 C5 N1 178.9(7) . .
C3 C4 C5 C6 1.0(11) . .
N1 C5 C6 C7 -179.3(6) . .
C4 C5 C6 C7 -1.1(10) . .
N1 C5 C6 C9 -2.0(8) . .
C4 C5 C6 C9 176.3(6) . .
C5 C6 C7 C2 -1.4(9) . .
C9 C6 C7 C2 -177.8(6) . .
C3 C2 C7 C6 3.9(9) . .
C1 C2 C7 C6 -179.5(5) . .
O8 Cu1 O9 C29 -141(2) 14_455 .
O4 Cu1 O9 C29 38(2) . .
O2 Cu1 O9 C29 -51(2) . .
O6 Cu1 O9 C29 128(2) 3_565 .
Cu2 Cu1 O9 C29 -159(93) . .
C13 C8 C9 C10 0.7(9) . .
C13 C8 C9 C6 -178.7(7) . .
C7 C6 C9 C8 -2.9(13) . .
C5 C6 C9 C8 -179.6(7) . .
C7 C6 C9 C10 177.6(7) . .
C5 C6 C9 C10 0.9(7) . .
C5 N1 C10 C11 179.5(7) . .
C5 N1 C10 C9 -1.7(8) . .
C8 C9 C10 C11 -0.3(10) . .
C6 C9 C10 C11 179.3(7) . .
C8 C9 C10 N1 -179.1(6) . .
C6 C9 C10 N1 0.4(7) . .
N1 C10 C11 C12 179.3(7) . .
C9 C10 C11 C12 0.6(11) . .
C10 C11 C12 C13 -1.5(11) . .
C9 C8 C13 C12 -1.5(9) . .
C9 C8 C13 C14 179.7(5) . .
C11 C12 C13 C8 1.9(10) . .
C11 C12 C13 C14 -179.3(6) . .
Cu2 O7 C14 O8 5.3(8) 15 .
Cu2 O7 C14 C13 -173.6(4) 15 .
Cu1 O8 C14 O7 -0.5(8) 15 .
Cu1 O8 C14 C13 178.4(4) 15 .
C8 C13 C14 O7 -3.2(8) . .
C12 C13 C14 O7 178.0(6) . .
C8 C13 C14 O8 177.7(5) . .
C12 C13 C14 O8 -1.1(8) . .
Cu1 O4 C15 O3 -5.6(7) . .
Cu1 O4 C15 C16 174.6(4) . .
Cu2 O3 C15 O4 1.3(7) . .
Cu2 O3 C15 C16 -178.9(3) . .
O4 C15 C16 C21 -179.6(5) . .
O3 C15 C16 C21 0.6(8) . .
O4 C15 C16 C17 -3.8(8) . .
O3 C15 C16 C17 176.4(5) . .
C21 C16 C17 C18 -1.2(10) . .
C15 C16 C17 C18 -177.1(6) . .
C16 C17 C18 C19 0.8(11) . .
C24 N2 C19 C18 -178.1(8) . .
C24 N2 C19 C20 0.4(9) . .
C17 C18 C19 N2 177.1(8) . .
C17 C18 C19 C20 -1.3(11) . .
N2 C19 C20 C21 -176.5(6) . .
C18 C19 C20 C21 2.2(10) . .
N2 C19 C20 C23 -1.1(8) . .
C18 C19 C20 C23 177.6(6) . .
C17 C16 C21 C20 2.1(8) . .
C15 C16 C21 C20 177.9(5) . .
C23 C20 C21 C16 -176.4(6) . .
C19 C20 C21 C16 -2.6(9) . .
C27 C22 C23 C20 -176.5(6) . .
C27 C22 C23 C24 0.0(9) . .
C21 C20 C23 C22 -7.4(12) . .
C19 C20 C23 C22 178.2(7) . .
C21 C20 C23 C24 175.7(7) . .
C19 C20 C23 C24 1.4(7) . .
C19 N2 C24 C25 -179.2(8) . .
C19 N2 C24 C23 0.5(9) . .
C22 C23 C24 N2 -178.6(6) . .
C20 C23 C24 N2 -1.2(8) . .
C22 C23 C24 C25 1.1(11) . .
C20 C23 C24 C25 178.6(7) . .
N2 C24 C25 C26 177.2(8) . .
C23 C24 C25 C26 -2.5(12) . .
C24 C25 C26 C27 3.0(11) . .
C23 C22 C27 C26 0.3(9) . .
C23 C22 C27 C28 177.3(5) . .
C25 C26 C27 C22 -1.9(10) . .
C25 C26 C27 C28 -178.8(6) . .
Cu2 O5 C28 O6 -0.4(8) 2_665 .
Cu2 O5 C28 C27 179.0(4) 2_665 .
Cu1 O6 C28 O5 -4.0(8) 2_665 .
Cu1 O6 C28 C27 176.5(4) 2_665 .
C22 C27 C28 O5 1.8(8) . .
C26 C27 C28 O5 178.7(6) . .
C22 C27 C28 O6 -178.6(5) . .
C26 C27 C28 O6 -1.8(8) . .
Cu1 O9 C29 N3 -156.6(11) . .
C30 N3 C29 O9 -137(3) . .
C32 N3 C29 O9 25(3) . .
C29 N3 C30 C31 -48(4) . .
C32 N3 C30 C31 148(3) . .
C29 N3 C32 C33 111(3) . .
C30 N3 C32 C33 -83(3) . .
