#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179348 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/45/4324508.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_4324508
loop_
_publ_author_name
'Shenglin Xiang'
'Jing Huang'
'Lei Li'
'Jianyong Zhang'
'Long Jiang'
'Xiaojun Kuang'
'Cheng-Yong Su'
_publ_section_title
;
 Nanotubular Metal-Organic Frameworks with High Porosity Based on T-Shaped
 Pyridyl Dicarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1743
_journal_page_last               1748
_journal_paper_doi               10.1021/ic102188v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C35 H55 Cu2 N5 O20'
_chemical_formula_weight         992.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.564(3)
_cell_length_b                   26.220(5)
_cell_length_c                   14.207(5)
_cell_measurement_reflns_used    2459
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.3480
_cell_measurement_theta_min      3.1786
_cell_volume                     5186(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_sigmaI/netI    0.1474
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27152
_diffrn_reflns_theta_full        63.00
_diffrn_reflns_theta_max         63.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2293
_refine_ls_R_factor_gt           0.1315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3350
_refine_ls_wR_factor_ref         0.3767
_reflns_number_gt                2953
_reflns_number_total             7955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102188v_si_002_3.cif
_cod_data_source_block           2
_cod_database_code               4324508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.5625(14) 0.7235(7) 0.6950(13) 0.128(7) Uani 1 1 d . . .
H1 H 0.5404 0.7407 0.7430 0.154 Uiso 1 1 calc R . .
C2 C 0.6230(17) 0.6823(9) 0.7224(14) 0.181(11) Uani 1 1 d . . .
H2 H 0.6454 0.6716 0.7891 0.217 Uiso 1 1 calc R . .
C3 C 0.6512(14) 0.6559(7) 0.6475(14) 0.137(7) Uani 1 1 d . . .
H3 H 0.6888 0.6258 0.6639 0.164 Uiso 1 1 calc R . .
C4 C 0.6252(9) 0.6731(5) 0.5528(11) 0.078(4) Uani 1 1 d . . .
C5 C 0.5676(8) 0.7168(5) 0.5303(10) 0.071(3) Uani 1 1 d . . .
H5 H 0.5513 0.7308 0.4658 0.085 Uiso 1 1 calc R . .
C6 C 0.6567(9) 0.6483(4) 0.4731(11) 0.070(3) Uani 1 1 d . A .
C7 C 0.7418(8) 0.6184(4) 0.4990(10) 0.067(3) Uani 1 1 d . . .
H7 H 0.7798 0.6161 0.5658 0.080 Uiso 1 1 calc R . .
C8 C 0.7692(8) 0.5925(4) 0.4258(12) 0.070(3) Uani 1 1 d . . .
C9 C 0.7178(11) 0.5973(5) 0.3282(12) 0.090(4) Uani 1 1 d . . .
H9 H 0.7362 0.5793 0.2787 0.108 Uiso 1 1 calc R . .
C10 C 0.6354(9) 0.6304(5) 0.3028(10) 0.078(4) Uani 1 1 d . A .
C12 C 0.5833(11) 0.6369(5) 0.1929(10) 0.093(3) Uani 1 1 d DU . .
O1 O 0.5096(6) 0.6670(3) 0.1804(7) 0.088(2) Uani 1 1 d DU . .
O2 O 0.6337(13) 0.6342(9) 0.1341(14) 0.097(4) Uani 0.498(19) 1 d PDU A 1
O2' O 0.5900(15) 0.6058(7) 0.1271(13) 0.101(4) Uani 0.502(19) 1 d PDU A 2
C11 C 0.6081(9) 0.6531(4) 0.3762(11) 0.073(4) Uani 1 1 d . . .
H11 H 0.5517 0.6735 0.3586 0.087 Uiso 1 1 calc R A .
C13 C 0.8564(9) 0.5587(4) 0.4523(12) 0.065(3) Uani 1 1 d . . .
C14 C 0.2515(14) 0.6449(6) -0.0091(15) 0.109(5) Uani 1 1 d . . .
H14 H 0.2621 0.6476 -0.0718 0.131 Uiso 1 1 calc R . .
C15 C 0.1626(12) 0.6235(6) -0.0007(14) 0.108(5) Uani 1 1 d . . .
H15 H 0.1134 0.6129 -0.0575 0.130 Uiso 1 1 calc R . .
C16 C 0.1516(11) 0.6191(5) 0.0897(14) 0.096(5) Uani 1 1 d . . .
H16 H 0.0954 0.6031 0.0968 0.115 Uiso 1 1 calc R . .
C17 C 0.2209(8) 0.6375(4) 0.1738(11) 0.070(3) Uani 1 1 d . . .
C18 C 0.3053(9) 0.6573(4) 0.1567(11) 0.069(3) Uani 1 1 d . . .
H18 H 0.3555 0.6686 0.2120 0.083 Uiso 1 1 calc R . .
C19 C 0.2120(8) 0.6381(4) 0.2731(11) 0.067(3) Uani 1 1 d . . .
C20 C 0.1581(7) 0.6024(4) 0.3085(11) 0.067(3) Uani 1 1 d . . .
H20 H 0.1249 0.5762 0.2657 0.080 Uiso 1 1 calc R . .
C21 C 0.1520(8) 0.6042(4) 0.4022(11) 0.069(3) Uani 1 1 d . . .
C22 C 0.2036(8) 0.6412(4) 0.4690(11) 0.077(4) Uani 1 1 d . . .
H22 H 0.2043 0.6414 0.5360 0.092 Uiso 1 1 calc R . .
C23 C 0.2533(8) 0.6775(4) 0.4317(12) 0.072(3) Uani 1 1 d . . .
C24 C 0.2584(8) 0.6758(4) 0.3388(10) 0.061(3) Uani 1 1 d . . .
H24 H 0.2947 0.7010 0.3175 0.073 Uiso 1 1 calc R . .
C25 C 0.0955(8) 0.5649(4) 0.4400(12) 0.063(3) Uani 1 1 d . . .
C26 C 0.3104(8) 0.7183(4) 0.5107(13) 0.070(4) Uani 1 1 d . . .
Cu1 Cu 0.43544(12) 0.79723(6) 0.56366(14) 0.0720(6) Uani 1 1 d . . .
Cu2 Cu 0.02735(11) 0.52036(5) 0.58932(14) 0.0676(6) Uani 1 1 d . . .
N1 N 0.5346(8) 0.7397(4) 0.6014(11) 0.094(4) Uani 1 1 d . . .
N2 N 0.3182(7) 0.6608(4) 0.0711(11) 0.072(3) Uani 1 1 d . . .
O3 O 0.8657(5) 0.5289(3) 0.3862(7) 0.079(2) Uani 1 1 d . . .
O4 O 0.9113(6) 0.5616(3) 0.5377(9) 0.082(3) Uani 1 1 d . . .
O5 O 0.0515(6) 0.5332(3) 0.3755(7) 0.081(3) Uani 1 1 d . . .
O6 O 0.0969(6) 0.5669(3) 0.5266(8) 0.076(2) Uani 1 1 d . . .
O7 O 0.3148(7) 0.7170(4) 0.5967(9) 0.096(3) Uani 1 1 d . . .
O8 O 0.3522(5) 0.7519(3) 0.4673(6) 0.075(2) Uani 1 1 d . . .
O2W O 0.0684(7) 0.5543(3) 0.7328(7) 0.100(3) Uani 1 1 d . . .
O1W O 0.4863(8) 0.8306(4) 0.4471(9) 0.124(4) Uani 1 1 d . . .
N3 N 0.0738(17) 0.7088(9) 0.6373(18) 0.192(10) Uiso 0.563(19) 1 d PDU B 1
C27 C 0.1429(16) 0.6957(11) 0.715(2) 0.193(10) Uiso 0.563(19) 1 d PDU B 1
C29 C 0.068(3) 0.7541(12) 0.576(3) 0.192(11) Uiso 0.563(19) 1 d PDU B 1
C28 C -0.016(2) 0.6829(14) 0.589(2) 0.200(11) Uiso 0.563(19) 1 d PDU B 1
O9 O 0.119(2) 0.6547(11) 0.7452(18) 0.200(11) Uiso 0.563(19) 1 d PDU B 1
N3' N -0.081(7) 0.685(4) 0.815(8) 0.35(5) Uiso 0.437(19) 1 d PDU B 2
C29' C -0.132(13) 0.701(9) 0.884(13) 0.35(5) Uiso 0.437(19) 1 d PDU B 2
C27' C 0.006(8) 0.697(5) 0.814(11) 0.35(5) Uiso 0.437(19) 1 d PDU B 2
C28' C -0.151(11) 0.653(9) 0.748(17) 0.35(5) Uiso 0.437(19) 1 d PDU B 2
O9' O 0.021(11) 0.675(7) 0.741(11) 0.35(5) Uiso 0.437(19) 1 d PDU B 2
O10 O 0.617(3) 0.4578(18) 0.533(3) 0.225(8) Uiso 0.450(17) 1 d PDU C 1
N4 N 0.703(3) 0.5047(15) 0.650(3) 0.227(8) Uiso 0.450(17) 1 d PDU C 1
C32 C 0.772(4) 0.545(2) 0.697(4) 0.231(9) Uiso 0.450(17) 1 d PDU C 1
C30 C 0.676(3) 0.4939(18) 0.555(3) 0.227(8) Uiso 0.450(17) 1 d PDU C 1
C31 C 0.664(5) 0.476(2) 0.722(3) 0.229(8) Uiso 0.450(17) 1 d PDU C 1
O10' O 0.558(2) 0.4312(11) 0.569(3) 0.227(8) Uiso 0.550(17) 1 d PDU C 2
N4' N 0.666(2) 0.4860(12) 0.635(2) 0.228(8) Uiso 0.550(17) 1 d PDU C 2
C30' C 0.597(2) 0.4545(12) 0.647(2) 0.227(8) Uiso 0.550(17) 1 d PDU C 2
C32' C 0.725(3) 0.5185(18) 0.715(3) 0.229(8) Uiso 0.550(17) 1 d PDU C 2
C31' C 0.689(4) 0.491(2) 0.541(3) 0.227(8) Uiso 0.550(17) 1 d PDU C 2
C33 C -0.116(5) 0.620(3) 0.155(5) 0.47(3) Uiso 0.52(2) 1 d PDU D 1
C34 C -0.074(9) 0.533(3) 0.112(7) 0.47(3) Uiso 0.52(2) 1 d PDU D 1
C35 C -0.007(7) 0.574(4) 0.276(6) 0.47(3) Uiso 0.52(2) 1 d PDU D 1
O11 O -0.108(6) 0.656(3) 0.216(6) 0.46(3) Uiso 0.52(2) 1 d PDU D 1
N5 N -0.070(4) 0.577(2) 0.175(5) 0.47(3) Uiso 0.52(2) 1 d PDU D 1
O7W O 0.727(4) 0.499(2) 0.105(4) 0.30(3) Uiso 0.52(2) 1 d P D 1
C33' C -0.171(8) 0.609(4) 0.014(13) 0.36(6) Uiso 0.48(2) 1 d PDU D 2
C34' C -0.148(14) 0.515(5) 0.04(2) 0.36(7) Uiso 0.48(2) 1 d PDU D 2
C35' C -0.306(8) 0.560(7) -0.02(2) 0.36(7) Uiso 0.48(2) 1 d PDU D 2
O11' O -0.225(13) 0.647(4) -0.009(13) 0.36(7) Uiso 0.48(2) 1 d PDU D 2
N5' N -0.202(8) 0.562(4) 0.015(9) 0.36(6) Uiso 0.48(2) 1 d PDU D 2
O7'W O -0.179(4) 0.701(2) 0.177(4) 0.31(3) Uiso 0.48(2) 1 d P D 2
O3W O 0.663(2) 0.1570(11) 0.749(2) 0.286(12) Uiso 0.90 1 d P . .
O4W O 0.5775(18) 0.2590(10) 0.2073(18) 0.256(10) Uiso 0.90 1 d P . .
O5W O 0.903(5) 0.544(3) 0.810(6) 0.35(4) Uiso 0.50 1 d P . .
O5'W O 0.881(3) 0.5777(19) 0.768(3) 0.221(17) Uiso 0.50 1 d P . .
O6W O 0.707(5) 0.429(3) 0.267(5) 0.36(3) Uiso 0.50 1 d P . .
O6'W O 0.582(4) 0.431(2) 0.466(5) 0.27(3) Uiso 0.40 1 d P . .
O8W O 0.017(4) 0.508(2) 0.071(4) 0.36(3) Uiso 0.60 1 d P . .
O8'W O 0.861(9) 0.605(5) 0.875(11) 0.40(6) Uiso 0.30 1 d P . .
O9W O -0.081(8) 0.754(4) 0.887(8) 0.25(5) Uiso 0.20 1 d P . .
O10W O 0.350(4) 0.3175(19) 0.046(4) 0.34(2) Uiso 0.60 1 d P . .
O11W O -0.415(6) 0.585(3) -0.091(6) 0.26(3) Uiso 0.30 1 d P . .
O6A O 0.628(5) 0.433(3) 0.335(5) 0.24(3) Uiso 0.30 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 C1 C2 120.7(14) . .
N1 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C1 C2 C3 118.1(16) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C4 C3 C2 121.2(15) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 118.1(13) . .
C3 C4 C6 123.1(12) . .
C5 C4 C6 118.8(12) . .
N1 C5 C4 120.2(13) . .
N1 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C11 C6 C7 118.0(11) . .
C11 C6 C4 123.1(11) . .
C7 C6 C4 118.9(13) . .
C8 C7 C6 119.6(12) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C9 C8 C7 121.1(11) . .
C9 C8 C13 118.5(12) . .
C7 C8 C13 120.4(13) . .
C8 C9 C10 118.4(13) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
C11 C10 C9 118.9(13) . .
C11 C10 C12 124.3(12) . .
C9 C10 C12 116.7(12) . .
O2' C12 O2 45.0(11) . .
O2' C12 O1 122.0(14) . .
O2 C12 O1 123.9(14) . .
O2' C12 C10 123.9(15) . .
O2 C12 C10 117.2(15) . .
O1 C12 C10 110.3(9) . .
C12 O1 Cu1 129.9(7) . 4_575
C6 C11 C10 123.7(11) . .
C6 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
O4 C13 O3 125.9(11) . .
O4 C13 C8 117.5(12) . .
O3 C13 C8 116.6(13) . .
N2 C14 C15 119.8(15) . .
N2 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 118.2(16) . .
C16 C15 H15 120.9 . .
C14 C15 H15 120.9 . .
C15 C16 C17 121.6(14) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C16 C17 C18 115.0(13) . .
C16 C17 C19 125.6(12) . .
C18 C17 C19 119.4(12) . .
N2 C18 C17 124.2(13) . .
N2 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
C24 C19 C20 116.4(12) . .
C24 C19 C17 119.6(11) . .
C20 C19 C17 123.9(12) . .
C21 C20 C19 122.1(12) . .
C21 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
C20 C21 C22 120.4(11) . .
C20 C21 C25 121.5(12) . .
C22 C21 C25 117.9(13) . .
C23 C22 C21 116.7(13) . .
C23 C22 H22 121.7 . .
C21 C22 H22 121.7 . .
C24 C23 C22 122.4(12) . .
C24 C23 C26 123.0(11) . .
C22 C23 C26 114.4(13) . .
C23 C24 C19 121.8(11) . .
C23 C24 H24 119.1 . .
C19 C24 H24 119.1 . .
O6 C25 O5 127.8(11) . .
O6 C25 C21 118.4(12) . .
O5 C25 C21 113.8(13) . .
O7 C26 O8 126.6(12) . .
O7 C26 C23 123.8(11) . .
O8 C26 C23 109.6(13) . .
O1 Cu1 O8 167.3(4) 4_576 .
O1 Cu1 N1 87.7(5) 4_576 .
O8 Cu1 N1 88.9(4) . .
O1 Cu1 N2 87.7(4) 4_576 4_576
O8 Cu1 N2 90.4(4) . 4_576
N1 Cu1 N2 155.7(5) . 4_576
O1 Cu1 O1W 103.1(4) 4_576 .
O8 Cu1 O1W 89.5(4) . .
N1 Cu1 O1W 97.1(5) . .
N2 Cu1 O1W 107.2(5) 4_576 .
O4 Cu2 O6 89.5(4) 1_455 .
O4 Cu2 O5 89.1(3) 1_455 3_566
O6 Cu2 O5 167.8(4) . 3_566
O4 Cu2 O3 167.6(4) 1_455 3_666
O6 Cu2 O3 90.1(3) . 3_666
O5 Cu2 O3 88.7(3) 3_566 3_666
O4 Cu2 O2W 95.5(4) 1_455 .
O6 Cu2 O2W 97.9(4) . .
O5 Cu2 O2W 94.3(4) 3_566 .
O3 Cu2 O2W 96.8(4) 3_666 .
O4 Cu2 Cu2 83.1(3) 1_455 3_566
O6 Cu2 Cu2 82.3(3) . 3_566
O5 Cu2 Cu2 85.5(3) 3_566 3_566
O3 Cu2 Cu2 84.5(3) 3_666 3_566
O2W Cu2 Cu2 178.6(3) . 3_566
C1 N1 C5 121.4(12) . .
C1 N1 Cu1 118.6(9) . .
C5 N1 Cu1 119.9(11) . .
C18 N2 C14 121.0(12) . .
C18 N2 Cu1 116.1(9) . 4_575
C14 N2 Cu1 122.1(11) . 4_575
C13 O3 Cu2 121.8(9) . 3_666
C13 O4 Cu2 124.6(8) . 1_655
C25 O5 Cu2 119.6(9) . 3_566
C25 O6 Cu2 124.8(8) . .
C26 O8 Cu1 110.9(9) . .
C27 N3 C28 129.6(13) . .
C27 N3 C29 128.0(13) . .
C28 N3 C29 102.4(17) . .
O9 C27 N3 107.2(11) . .
C27' N3' C29' 129.1(13) . .
C27' N3' C28' 128.9(13) . .
C29' N3' C28' 102.0(18) . .
O9' C27' N3' 107.6(12) . .
C30 N4 C32 124.1(9) . .
C30 N4 C31 122.4(9) . .
C32 N4 C31 113.5(8) . .
O10 C30 N4 111.9(10) . .
C30' N4' C32' 122.9(9) . .
C30' N4' C31' 122.9(9) . .
C32' N4' C31' 114.2(8) . .
O10' C30' N4' 111.1(10) . .
O11 C33 N5 124.0(16) . .
C33 N5 C35 113(2) . .
C33 N5 C34 129.1(16) . .
C35 N5 C34 117.9(12) . .
O11' C33' N5' 124.1(16) . .
C33' N5' C35' 112(2) . .
C33' N5' C34' 129.8(16) . .
C35' N5' C34' 118.4(12) . .
O5W O5'W O8'W 87(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(18) .
C1 C2 1.38(2) .
C1 H1 0.9500 .
C2 C3 1.43(2) .
C2 H2 0.9500 .
C3 C4 1.36(2) .
C3 H3 0.9500 .
C4 C5 1.400(16) .
C4 C6 1.490(18) .
C5 N1 1.378(15) .
C5 H5 0.9500 .
C6 C11 1.357(17) .
C6 C7 1.421(16) .
C7 C8 1.395(16) .
C7 H7 0.9500 .
C8 C9 1.375(18) .
C8 C13 1.503(16) .
C9 C10 1.437(17) .
C9 H9 0.9500 .
C10 C11 1.358(17) .
C10 C12 1.533(19) .
C12 O2' 1.265(9) .
C12 O2 1.265(9) .
C12 O1 1.302(14) .
O1 Cu1 1.936(9) 4_575
C11 H11 0.9500 .
C13 O4 1.244(15) .
C13 O3 1.260(14) .
C14 N2 1.329(19) .
C14 C15 1.45(2) .
C14 H14 0.9500 .
C15 C16 1.35(2) .
C15 H15 0.9500 .
C16 C17 1.404(19) .
C16 H16 0.9500 .
C17 C18 1.419(16) .
C17 C19 1.455(18) .
C18 N2 1.288(15) .
C18 H18 0.9500 .
C19 C24 1.390(16) .
C19 C20 1.406(15) .
C20 C21 1.360(17) .
C20 H20 0.9500 .
C21 C22 1.410(17) .
C21 C25 1.513(16) .
C22 C23 1.391(16) .
C22 H22 0.9500 .
C23 C24 1.344(17) .
C23 C26 1.596(18) .
C24 H24 0.9500 .
C25 O6 1.226(14) .
C25 O5 1.262(14) .
C26 O7 1.206(15) .
C26 O8 1.323(14) .
Cu1 O1 1.936(9) 4_576
Cu1 O8 1.945(8) .
Cu1 N1 2.048(11) .
Cu1 N2 2.059(10) 4_576
Cu1 O1W 2.186(11) .
Cu2 O4 1.958(9) 1_455
Cu2 O6 1.959(8) .
Cu2 O5 1.970(8) 3_566
Cu2 O3 1.974(8) 3_666
Cu2 O2W 2.142(10) .
Cu2 Cu2 2.651(4) 3_566
N2 Cu1 2.059(10) 4_575
O3 Cu2 1.974(8) 3_666
O4 Cu2 1.958(9) 1_655
O5 Cu2 1.970(8) 3_566
N3 C27 1.306(9) .
N3 C28 1.453(10) .
N3 C29 1.460(10) .
C27 O9 1.241(10) .
N3' C27' 1.309(9) .
N3' C29' 1.455(10) .
N3' C28' 1.455(10) .
C27' O9' 1.251(10) .
O10 C30 1.259(10) .
N4 C30 1.334(9) .
N4 C32 1.479(9) .
N4 C31 1.491(9) .
O10' C30' 1.249(10) .
N4' C30' 1.344(9) .
N4' C32' 1.479(9) .
N4' C31' 1.480(9) .
C33 O11 1.248(10) .
C33 N5 1.305(10) .
C34 N5 1.459(10) .
C35 N5 1.455(10) .
C33' O11' 1.248(10) .
C33' N5' 1.303(10) .
C34' N5' 1.455(10) .
C35' N5' 1.453(10) .
O5W O5'W 1.07(8) .
O5'W O8'W 1.79(14) .
O6W O6A 1.71(8) .
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
N1 C1 C2 C3 -3(4) . .
C1 C2 C3 C4 5(4) . .
C2 C3 C4 C5 -2(3) . .
C2 C3 C4 C6 177.1(19) . .
C3 C4 C5 N1 -3(2) . .
C6 C4 C5 N1 177.7(11) . .
C3 C4 C6 C11 156.9(16) . .
C5 C4 C6 C11 -24.4(19) . .
C3 C4 C6 C7 -24(2) . .
C5 C4 C6 C7 155.1(11) . .
C11 C6 C7 C8 -4.1(17) . .
C4 C6 C7 C8 176.3(11) . .
C6 C7 C8 C9 3.2(17) . .
C6 C7 C8 C13 -177.1(10) . .
C7 C8 C9 C10 0.8(19) . .
C13 C8 C9 C10 -178.9(11) . .
C8 C9 C10 C11 -3.9(19) . .
C8 C9 C10 C12 176.8(12) . .
C11 C10 C12 O2' -158.7(18) . .
C9 C10 C12 O2' 21(2) . .
C11 C10 C12 O2 149.1(17) . .
C9 C10 C12 O2 -32(2) . .
C11 C10 C12 O1 -0.2(18) . .
C9 C10 C12 O1 179.0(11) . .
O2' C12 O1 Cu1 -38(2) . 4_575
O2 C12 O1 Cu1 16(2) . 4_575
C10 C12 O1 Cu1 163.3(8) . 4_575
C7 C6 C11 C10 1.0(19) . .
C4 C6 C11 C10 -179.4(12) . .
C9 C10 C11 C6 3.0(19) . .
C12 C10 C11 C6 -177.8(12) . .
C9 C8 C13 O4 167.8(12) . .
C7 C8 C13 O4 -12.0(16) . .
C9 C8 C13 O3 -14.2(16) . .
C7 C8 C13 O3 166.1(10) . .
N2 C14 C15 C16 -2(2) . .
C14 C15 C16 C17 4(2) . .
C15 C16 C17 C18 -4(2) . .
C15 C16 C17 C19 174.8(14) . .
C16 C17 C18 N2 3.0(17) . .
C19 C17 C18 N2 -176.4(11) . .
C16 C17 C19 C24 -150.3(12) . .
C18 C17 C19 C24 29.0(16) . .
C16 C17 C19 C20 29.6(18) . .
C18 C17 C19 C20 -151.1(11) . .
C24 C19 C20 C21 -0.5(16) . .
C17 C19 C20 C21 179.6(11) . .
C19 C20 C21 C22 -2.6(17) . .
C19 C20 C21 C25 -178.7(10) . .
C20 C21 C22 C23 5.0(16) . .
C25 C21 C22 C23 -178.7(10) . .
C21 C22 C23 C24 -4.7(17) . .
C21 C22 C23 C26 -179.8(10) . .
C22 C23 C24 C19 1.7(18) . .
C26 C23 C24 C19 176.5(10) . .
C20 C19 C24 C23 1.0(16) . .
C17 C19 C24 C23 -179.1(11) . .
C20 C21 C25 O6 176.2(11) . .
C22 C21 C25 O6 -0.1(16) . .
C20 C21 C25 O5 -3.8(15) . .
C22 C21 C25 O5 180.0(10) . .
C24 C23 C26 O7 -171.8(12) . .
C22 C23 C26 O7 3.4(17) . .
C24 C23 C26 O8 7.0(15) . .
C22 C23 C26 O8 -177.8(10) . .
C2 C1 N1 C5 -2(3) . .
C2 C1 N1 Cu1 174.8(18) . .
C4 C5 N1 C1 6(2) . .
C4 C5 N1 Cu1 -171.4(9) . .
O1 Cu1 N1 C1 46.1(13) 4_576 .
O8 Cu1 N1 C1 -121.6(14) . .
N2 Cu1 N1 C1 -33(2) 4_576 .
O1W Cu1 N1 C1 149.0(13) . .
O1 Cu1 N1 C5 -136.9(10) 4_576 .
O8 Cu1 N1 C5 55.4(10) . .
N2 Cu1 N1 C5 143.9(11) 4_576 .
O1W Cu1 N1 C5 -33.9(10) . .
C17 C18 N2 C14 -1.0(18) . .
C17 C18 N2 Cu1 169.1(9) . 4_575
C15 C14 N2 C18 0(2) . .
C15 C14 N2 Cu1 -169.2(11) . 4_575
O4 C13 O3 Cu2 0.9(17) . 3_666
C8 C13 O3 Cu2 -177.0(7) . 3_666
O3 C13 O4 Cu2 0.8(18) . 1_655
C8 C13 O4 Cu2 178.7(7) . 1_655
O6 C25 O5 Cu2 0.8(16) . 3_566
C21 C25 O5 Cu2 -179.3(7) . 3_566
O5 C25 O6 Cu2 -0.9(17) . .
C21 C25 O6 Cu2 179.1(7) . .
O4 Cu2 O6 C25 -82.7(10) 1_455 .
O5 Cu2 O6 C25 1(2) 3_566 .
O3 Cu2 O6 C25 85.0(10) 3_666 .
O2W Cu2 O6 C25 -178.1(9) . .
Cu2 Cu2 O6 C25 0.5(9) 3_566 .
O7 C26 O8 Cu1 5.8(16) . .
C23 C26 O8 Cu1 -172.9(7) . .
O1 Cu1 O8 C26 1.9(19) 4_576 .
N1 Cu1 O8 C26 76.3(8) . .
N2 Cu1 O8 C26 -79.4(8) 4_576 .
O1W Cu1 O8 C26 173.4(7) . .
C28 N3 C27 O9 0.0(3) . .
C29 N3 C27 O9 180.0(5) . .
C29' N3' C27' O9' 180(3) . .
C28' N3' C27' O9' 0(3) . .
C32 N4 C30 O10 180.0(4) . .
C31 N4 C30 O10 0.0(3) . .
C32' N4' C30' O10' -180.0(4) . .
C31' N4' C30' O10' 0.0(3) . .
O11 C33 N5 C35 0(2) . .
O11 C33 N5 C34 179.6(16) . .
O11' C33' N5' C34' -179.8(16) . .
