#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:00:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180164 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/60/7106052.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_7106052
loop_
_publ_author_name
'Lian-Xu Shi'
'Chuan-De Wu'
_publ_section_title
;
 A nanoporous metal-organic framework with accessible Cu2+ sites for
 catalytic Henry reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              2928
_journal_paper_doi               10.1039/c0cc05074a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C44 H34 Cu3 N4 O14'
_chemical_formula_weight         1033.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.072(9)
_cell_angle_beta                 93.060(7)
_cell_angle_gamma                106.834(8)
_cell_formula_units_Z            2
_cell_length_a                   9.9506(7)
_cell_length_b                   15.6823(18)
_cell_length_c                   21.500(2)
_cell_measurement_reflns_used    14772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.06
_cell_measurement_theta_min      4.72
_cell_volume                     3142.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14772
_diffrn_reflns_theta_full        60.06
_diffrn_reflns_theta_max         60.06
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1221
_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)+(0.0826P)²+6.5660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2836
_reflns_number_gt                4375
_reflns_number_total             8960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05074A.TXT
_cod_data_source_block           New2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.37635(12) -0.79975(9) 1.45602(8) 0.1009(5) Uani 1 1 d . . .
Cu2 Cu 1.05062(12) -0.08688(10) 1.63410(7) 0.1025(6) Uani 1 1 d . . .
Cu3 Cu 2.06546(18) -0.09959(15) 2.19724(9) 0.1415(8) Uani 1 1 d . . .
O1 O 0.8925(6) -0.1576(4) 1.5632(3) 0.1008(19) Uani 1 1 d . . .
O2 O 0.9163(6) -0.2052(5) 1.6517(4) 0.106(2) Uani 1 1 d . . .
O3 O 2.0323(13) 0.0536(13) 2.1189(6) 0.214(6) Uani 1 1 d . . .
O4 O 1.9362(18) -0.0970(13) 2.1303(8) 0.193(7) Uani 1 1 d . . .
O5 O -0.3815(7) -1.1198(5) 1.7123(4) 0.119(2) Uani 1 1 d . . .
O6 O -0.5640(6) -1.1916(4) 1.6346(3) 0.1052(19) Uani 1 1 d . . .
O7 O -0.1871(8) -0.9131(6) 1.7218(4) 0.122(2) Uani 1 1 d . . .
O8 O -0.0547(7) -1.0001(5) 1.6875(3) 0.109(2) Uani 1 1 d . . .
O9 O -0.1513(6) -1.0048(4) 1.4167(3) 0.0957(18) Uani 1 1 d . . .
O10 O -0.2436(6) -0.8945(4) 1.4427(3) 0.0962(18) Uani 1 1 d . . .
O11 O -0.4850(6) -1.1036(5) 1.3914(4) 0.108(2) Uani 1 1 d . . .
O12 O -0.6116(5) -1.1935(4) 1.4532(3) 0.0989(19) Uani 1 1 d . . .
O13 O 2.2090(8) 0.0112(8) 2.1858(4) 0.158(3) Uani 1 1 d . . .
O15 O 2.174(2) -0.1874(13) 2.1382(9) 0.271(7) Uani 1 1 d . . .
N1 N -0.1937(8) -0.7013(6) 1.4659(5) 0.101(2) Uani 1 1 d . . .
N2 N 1.1948(8) -0.0600(6) 1.7077(4) 0.101(2) Uani 1 1 d . . .
N3 N -0.4447(7) -1.1065(5) 1.5520(4) 0.0843(19) Uani 1 1 d . . .
C1 C 0.8464(10) -0.2140(7) 1.5982(6) 0.096(3) Uani 1 1 d . . .
C2 C 0.7083(10) -0.2863(7) 1.5795(6) 0.099(3) Uani 1 1 d . . .
C3 C 0.6539(10) -0.3379(8) 1.6257(6) 0.117(3) Uani 1 1 d . . .
H3A H 0.7025 -0.3275 1.6658 0.141 Uiso 1 1 calc R . .
C4 C 0.5231(10) -0.4053(7) 1.6077(6) 0.113(3) Uani 1 1 d . . .
H4A H 0.4866 -0.4425 1.6360 0.136 Uiso 1 1 calc R . .
C5 C 0.4479(10) -0.4181(7) 1.5505(6) 0.104(3) Uani 1 1 d . . .
C6 C 0.5021(10) -0.3666(7) 1.5074(6) 0.106(3) Uani 1 1 d . . .
H6A H 0.4525 -0.3760 1.4677 0.127 Uiso 1 1 calc R . .
C7 C 0.6343(9) -0.2989(7) 1.5238(6) 0.105(3) Uani 1 1 d . . .
H7A H 0.6700 -0.2624 1.4951 0.125 Uiso 1 1 calc R . .
C8 C 0.2187(10) -0.5167(7) 1.4846(7) 0.113(3) Uani 1 1 d . . .
H8A H 0.2489 -0.4924 1.4495 0.136 Uiso 1 1 calc R . .
C9 C 0.3073(11) -0.4889(7) 1.5383(7) 0.118(4) Uani 1 1 d . . .
H9A H 0.2776 -0.5171 1.5719 0.142 Uiso 1 1 calc R . .
C10 C -0.1419(10) -0.6667(7) 1.4183(6) 0.101(3) Uani 1 1 d . . .
H10A H -0.1979 -0.6840 1.3794 0.121 Uiso 1 1 calc R . .
C11 C -0.0094(10) -0.6063(7) 1.4222(6) 0.107(3) Uani 1 1 d . . .
H11A H 0.0210 -0.5816 1.3872 0.128 Uiso 1 1 calc R . .
C12 C 0.0769(9) -0.5829(7) 1.4772(6) 0.099(3) Uani 1 1 d . . .
C13 C 0.0260(11) -0.6193(8) 1.5307(7) 0.124(4) Uani 1 1 d . . .
H13A H 0.0817 -0.6036 1.5695 0.149 Uiso 1 1 calc R . .
C14 C -0.1189(12) -0.6831(8) 1.5221(6) 0.117(3) Uani 1 1 d . . .
H14A H -0.1565 -0.7098 1.5553 0.141 Uiso 1 1 calc R . .
C15 C 1.9423(18) -0.038(3) 2.1068(12) 0.219(14) Uani 1 1 d . . .
C16 C 1.8253(17) -0.0311(18) 2.0540(9) 0.178(7) Uani 1 1 d . . .
C17 C 1.711(2) -0.1068(19) 2.0449(8) 0.209(9) Uani 1 1 d . . .
H17A H 1.7056 -0.1516 2.0688 0.251 Uiso 1 1 calc R . .
C18 C 1.590(3) -0.115(2) 1.9930(12) 0.227(10) Uani 1 1 d . . .
H18A H 1.5066 -0.1635 1.9867 0.272 Uiso 1 1 calc R . .
C19 C 1.610(2) -0.051(2) 1.9575(11) 0.218(10) Uani 1 1 d . . .
C20 C 1.7285(18) 0.0204(16) 1.9670(8) 0.192(7) Uani 1 1 d . . .
H20A H 1.7395 0.0638 1.9417 0.231 Uiso 1 1 calc R . .
C21 C 1.8330(19) 0.0292(17) 2.0143(10) 0.204(8) Uani 1 1 d . . .
H21A H 1.9137 0.0790 2.0196 0.245 Uiso 1 1 calc R . .
C22 C 1.4885(16) -0.0643(15) 1.9076(9) 0.175(7) Uani 1 1 d . . .
H22A H 1.4039 -0.1082 1.9098 0.210 Uiso 1 1 calc R . .
C23 C 1.4928(13) -0.0218(14) 1.8647(7) 0.165(6) Uani 1 1 d . . .
H23A H 1.5767 0.0246 1.8662 0.197 Uiso 1 1 calc R . .
C24 C 1.1622(12) -0.0926(10) 1.7586(7) 0.139(5) Uani 1 1 d . . .
H24A H 1.0675 -0.1244 1.7588 0.166 Uiso 1 1 calc R . .
C25 C 1.2475(13) -0.0862(11) 1.8106(7) 0.155(5) Uani 1 1 d . . .
H25A H 1.2164 -0.1153 1.8436 0.186 Uiso 1 1 calc R . .
C26 C 1.3874(11) -0.0321(10) 1.8114(7) 0.134(4) Uani 1 1 d . . .
C27 C 1.4243(12) 0.0064(10) 1.7610(6) 0.127(4) Uani 1 1 d . . .
H27A H 1.5164 0.0428 1.7606 0.153 Uiso 1 1 calc R . .
C28 C 1.3261(9) -0.0082(8) 1.7105(5) 0.110(3) Uani 1 1 d . . .
H28A H 1.3531 0.0197 1.6765 0.132 Uiso 1 1 calc R . .
C29 C -0.4397(10) -1.1309(7) 1.6573(7) 0.104(3) Uani 1 1 d . . .
C30 C -0.3762(9) -1.0780(7) 1.6090(5) 0.088(2) Uani 1 1 d . . .
C31 C -0.2478(8) -1.0054(6) 1.6173(5) 0.087(2) Uani 1 1 d . . .
C32 C -0.1614(10) -0.9709(8) 1.6814(6) 0.099(3) Uani 1 1 d . . .
C33 C -0.2040(9) -0.9710(7) 1.5668(5) 0.089(2) Uani 1 1 d . . .
H33A H -0.1202 -0.9234 1.5723 0.107 Uiso 1 1 calc R . .
C34 C -0.2217(8) -0.9652(6) 1.4494(5) 0.077(2) Uani 1 1 d . . .
C35 C -0.2785(9) -1.0031(6) 1.5055(5) 0.085(2) Uani 1 1 d . . .
C36 C -0.4065(8) -1.0776(6) 1.5012(5) 0.082(2) Uani 1 1 d . . .
C37 C -0.5061(10) -1.1264(7) 1.4435(5) 0.088(2) Uani 1 1 d . . .
N4 N 1.9136(15) -0.1998(10) 2.2163(6) 0.177(5) Uiso 1 1 d G . .
C51 C 1.803(2) -0.1705(16) 2.2395(11) 0.166(11) Uiso 1 1 d G . .
H51A H 1.8020 -0.1117 2.2388 0.199 Uiso 1 1 calc R . .
C52 C 1.695(3) -0.229(3) 2.2638(18) 0.34(3) Uiso 1 1 d G . .
H52A H 1.6215 -0.2097 2.2793 0.403 Uiso 1 1 calc R . .
C53 C 1.697(5) -0.317(3) 2.265(3) 0.42(10) Uiso 1 1 d G . .
H53A H 1.6251 -0.3566 2.2810 0.510 Uiso 1 1 calc R . .
C54 C 1.808(5) -0.3465(17) 2.242(3) 0.34(7) Uiso 1 1 d G . .
H54A H 1.8091 -0.4054 2.2423 0.403 Uiso 1 1 calc R . .
C55 C 1.916(3) -0.2877(14) 2.2173(17) 0.32(3) Uiso 1 1 d G . .
H55A H 1.9895 -0.3073 2.2018 0.382 Uiso 1 1 calc R . .
C56 C 2.258(6) -0.236(4) 2.153(2) 0.229(18) Uiso 1 1 d . . .
H56B H 2.3150 -0.2035 2.1923 0.275 Uiso 1 1 calc R . .
H56A H 2.1980 -0.2931 2.1601 0.275 Uiso 1 1 calc R . .
C57 C 2.346(5) -0.255(3) 2.110(2) 0.232(18) Uiso 1 1 d . . .
H57A H 2.4024 -0.2876 2.1271 0.349 Uiso 1 1 calc R . .
H57B H 2.4071 -0.1991 2.1017 0.349 Uiso 1 1 calc R . .
H57C H 2.2919 -0.2911 2.0712 0.349 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 0.0181 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
_geom_angle_publ_flag
N3 Cu1 O12 80.9(3) 2_438 2_438 ?
N3 Cu1 O6 81.3(3) 2_438 2_438 ?
O12 Cu1 O6 160.1(2) 2_438 2_438 ?
N3 Cu1 N1 178.6(4) 2_438 . ?
O12 Cu1 N1 98.3(4) 2_438 . ?
O6 Cu1 N1 99.3(4) 2_438 . ?
N3 Cu1 O10 96.0(3) 2_438 . ?
O12 Cu1 O10 92.7(2) 2_438 . ?
O6 Cu1 O10 97.9(3) 2_438 . ?
N1 Cu1 O10 85.1(3) . . ?
N2 Cu2 O9 100.4(3) . 2_648 ?
N2 Cu2 O1 160.8(3) . . ?
O9 Cu2 O1 95.1(3) 2_648 . ?
N2 Cu2 O2 98.4(3) . . ?
O9 Cu2 O2 158.4(3) 2_648 . ?
O1 Cu2 O2 64.5(3) . . ?
N2 Cu2 O8 90.1(3) . 1_665 ?
O9 Cu2 O8 96.0(3) 2_648 1_665 ?
O1 Cu2 O8 99.5(2) . 1_665 ?
O2 Cu2 O8 94.4(3) . 1_665 ?
N2 Cu2 C1 130.6(4) . . ?
O9 Cu2 C1 127.1(3) 2_648 . ?
O1 Cu2 C1 32.1(3) . . ?
O2 Cu2 C1 32.4(3) . . ?
O8 Cu2 C1 96.8(3) 1_665 . ?
O4 Cu3 N4 86.4(7) . . ?
O4 Cu3 O13 93.9(6) . . ?
N4 Cu3 O13 172.8(5) . . ?
O4 Cu3 O7 169.5(7) . 2_749 ?
N4 Cu3 O7 93.1(5) . 2_749 ?
O13 Cu3 O7 85.4(4) . 2_749 ?
O4 Cu3 O15 96.6(8) . . ?
N4 Cu3 O15 96.2(7) . . ?
O13 Cu3 O15 90.9(6) . . ?
O7 Cu3 O15 93.9(6) 2_749 . ?
C1 O1 Cu2 88.6(6) . . ?
C1 O2 Cu2 87.7(6) . . ?
C15 O4 Cu3 125.8(19) . . ?
C29 O6 Cu1 115.3(7) . 2_438 ?
C32 O7 Cu3 107.3(7) . 2_749 ?
C32 O8 Cu2 140.6(7) . 1_445 ?
C34 O9 Cu2 104.0(6) . 2_648 ?
C34 O10 Cu1 150.4(6) . . ?
C37 O12 Cu1 113.9(6) . 2_438 ?
C56 O15 Cu3 133(3) . . ?
C10 N1 C14 122.0(9) . . ?
C10 N1 Cu1 122.5(8) . . ?
C14 N1 Cu1 114.7(8) . . ?
C28 N2 C24 115.2(9) . . ?
C28 N2 Cu2 124.4(8) . . ?
C24 N2 Cu2 120.4(7) . . ?
C36 N3 C30 126.9(8) . . ?
C36 N3 Cu1 116.9(6) . 2_438 ?
C30 N3 Cu1 116.2(6) . 2_438 ?
O1 C1 O2 119.0(9) . . ?
O1 C1 C2 120.7(10) . . ?
O2 C1 C2 120.2(10) . . ?
O1 C1 Cu2 59.2(5) . . ?
O2 C1 Cu2 59.9(5) . . ?
C2 C1 Cu2 172.9(7) . . ?
C7 C2 C3 120.9(9) . . ?
C7 C2 C1 122.0(10) . . ?
C3 C2 C1 117.0(10) . . ?
C4 C3 C2 116.6(11) . . ?
C5 C4 C3 122.1(11) . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 C9 117.0(11) . . ?
C6 C5 C9 123.2(12) . . ?
C5 C6 C7 119.4(11) . . ?
C2 C7 C6 121.1(11) . . ?
C9 C8 C12 124.7(12) . . ?
C8 C9 C5 127.6(12) . . ?
N1 C10 C11 123.7(11) . . ?
C10 C11 C12 119.6(11) . . ?
C11 C12 C13 119.0(9) . . ?
C11 C12 C8 121.9(11) . . ?
C13 C12 C8 119.0(10) . . ?
C12 C13 C14 117.5(11) . . ?
N1 C14 C13 118.2(11) . . ?
O4 C15 O3 133(2) . . ?
O4 C15 C16 126(2) . . ?
O3 C15 C16 100(3) . . ?
C17 C16 C21 118.9(17) . . ?
C17 C16 C15 110(2) . . ?
C21 C16 C15 131(2) . . ?
C16 C17 C18 117(2) . . ?
C19 C18 C17 118(3) . . ?
C20 C19 C18 122(2) . . ?
C20 C19 C22 123(3) . . ?
C18 C19 C22 115(3) . . ?
C19 C20 C21 120(2) . . ?
C20 C21 C16 124(2) . . ?
C23 C22 C19 125(2) . . ?
C22 C23 C26 130.6(17) . . ?
N2 C24 C25 128.3(11) . . ?
C24 C25 C26 114.9(13) . . ?
C27 C26 C25 118.7(12) . . ?
C27 C26 C23 120.9(12) . . ?
C25 C26 C23 120.4(15) . . ?
C26 C27 C28 119.7(11) . . ?
N2 C28 C27 123.0(11) . . ?
O5 C29 O6 124.2(10) . . ?
O5 C29 C30 123.7(9) . . ?
O6 C29 C30 112.1(11) . . ?
N3 C30 C31 117.6(8) . . ?
N3 C30 C29 114.7(9) . . ?
C31 C30 C29 127.6(10) . . ?
C33 C31 C30 118.4(9) . . ?
C33 C31 C32 121.3(8) . . ?
C30 C31 C32 120.3(9) . . ?
O7 C32 O8 124.0(10) . . ?
O7 C32 C31 121.0(9) . . ?
O8 C32 C31 114.7(11) . . ?
C31 C33 C35 123.3(8) . . ?
O10 C34 O9 126.0(9) . . ?
O10 C34 C35 116.0(8) . . ?
O9 C34 C35 117.9(8) . . ?
C33 C35 C36 114.6(8) . . ?
C33 C35 C34 121.5(8) . . ?
C36 C35 C34 123.9(8) . . ?
N3 C36 C35 119.1(8) . . ?
N3 C36 C37 113.5(9) . . ?
C35 C36 C37 127.3(9) . . ?
O11 C37 O12 125.3(9) . . ?
O11 C37 C36 120.5(9) . . ?
O12 C37 C36 114.1(9) . . ?
C51 N4 C55 120.00(7) . . ?
C51 N4 Cu3 111.8(14) . . ?
C55 N4 Cu3 127.5(14) . . ?
C52 C51 N4 120.0 . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.00(7) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 N4 120.0 . . ?
C57 C56 O15 118(4) . . ?
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 N3 1.929(7) 2_438 ?
Cu1 O12 1.981(7) 2_438 ?
Cu1 O6 1.977(7) 2_438 ?
Cu1 N1 1.988(8) . ?
Cu1 O10 2.249(7) . ?
Cu2 N2 1.979(8) . ?
Cu2 O9 2.024(6) 2_648 ?
Cu2 O1 2.043(6) . ?
Cu2 O2 2.058(6) . ?
Cu2 O8 2.162(8) 1_665 ?
Cu2 C1 2.376(10) . ?
Cu3 O4 1.892(17) . ?
Cu3 N4 1.958(14) . ?
Cu3 O13 1.967(10) . ?
Cu3 O7 2.012(8) 2_749 ?
Cu3 O15 2.253(18) . ?
O1 C1 1.264(11) . ?
O2 C1 1.275(11) . ?
O3 C15 1.42(3) . ?
O4 C15 1.12(4) . ?
O5 C29 1.249(13) . ?
O6 C29 1.328(12) . ?
O6 Cu1 1.977(7) 2_438 ?
O7 C32 1.234(12) . ?
O7 Cu3 2.012(8) 2_749 ?
O8 C32 1.281(12) . ?
O8 Cu2 2.162(8) 1_445 ?
O9 C34 1.232(10) . ?
O9 Cu2 2.024(6) 2_648 ?
O10 C34 1.222(10) . ?
O11 C37 1.244(11) . ?
O12 C37 1.309(11) . ?
O12 Cu1 1.981(7) 2_438 ?
O15 C56 1.34(5) . ?
N1 C10 1.302(13) . ?
N1 C14 1.326(13) . ?
N2 C28 1.316(12) . ?
N2 C24 1.304(14) . ?
N3 C36 1.291(11) . ?
N3 C30 1.306(11) . ?
N3 Cu1 1.929(7) 2_438 ?
C1 C2 1.489(14) . ?
C2 C7 1.323(14) . ?
C2 C3 1.421(14) . ?
C3 C4 1.403(14) . ?
C4 C5 1.359(15) . ?
C5 C6 1.364(15) . ?
C5 C9 1.490(15) . ?
C6 C7 1.412(14) . ?
C8 C9 1.338(16) . ?
C8 C12 1.471(14) . ?
C10 C11 1.371(13) . ?
C11 C12 1.352(14) . ?
C12 C13 1.425(15) . ?
C13 C14 1.477(15) . ?
C15 C16 1.62(3) . ?
C16 C17 1.36(3) . ?
C16 C21 1.37(2) . ?
C17 C18 1.56(3) . ?
C18 C19 1.35(3) . ?
C19 C20 1.35(3) . ?
C19 C22 1.51(3) . ?
C20 C21 1.37(2) . ?
C22 C23 1.22(2) . ?
C23 C26 1.466(19) . ?
C24 C25 1.338(16) . ?
C25 C26 1.402(17) . ?
C26 C27 1.350(17) . ?
C27 C28 1.361(14) . ?
C29 C30 1.495(14) . ?
C30 C31 1.423(12) . ?
C31 C33 1.333(12) . ?
C31 C32 1.509(14) . ?
C33 C35 1.411(13) . ?
C34 C35 1.500(13) . ?
C35 C36 1.443(12) . ?
C36 C37 1.485(13) . ?
N4 C51 1.3900 . ?
N4 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900(12) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900(11) . ?
C56 C57 1.36(5) . ?
