#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201901.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_7201901
loop_
_publ_author_name
'Wan, Chong-Qing'
'Chen, Xu-Dong'
'Mak, Thomas C. W.'
_publ_section_title
;
 Supramolecular frameworks assembled via intermolecular lone
 pair-aromatic interaction between carbonyl and pyridyl groups
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              475
_journal_paper_doi               10.1039/b718823d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C36 H27 Cu N9 O11'
_chemical_formula_weight         825.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.286(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.154(5)
_cell_length_b                   21.374(11)
_cell_length_c                   18.717(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3662(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25386
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0565
_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)+(0.1248P)²+1.9743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                5394
_reflns_number_total             9108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718823d.txt
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.5000 0.5000 0.0000 0.03923(18) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.5000 0.5000 0.04364(19) Uani 1 2 d S . .
N1 N 0.5542(3) 0.54257(13) 0.09606(15) 0.0396(6) Uani 1 1 d . . .
N3 N 0.2909(3) 0.49215(12) 0.03446(16) 0.0369(6) Uani 1 1 d . . .
N2 N 0.2223(3) 0.64993(13) 0.14507(15) 0.0408(6) Uani 1 1 d . . .
N4 N 0.5453(3) 0.59067(14) 0.47421(16) 0.0452(7) Uani 1 1 d . . .
N6 N 0.4007(3) 0.48470(14) 0.40237(16) 0.0434(7) Uani 1 1 d . . .
N5 N 0.2222(3) 0.64451(14) 0.34145(17) 0.0489(7) Uani 1 1 d . . .
N7 N 0.3632(4) 0.64281(16) -0.0683(2) 0.0603(9) Uani 1 1 d . . .
N8 N 0.1619(8) 0.5273(4) 0.5818(3) 0.119(2) Uani 1 1 d . . .
N9 N 0.3027(7) 0.6625(4) -0.3076(5) 0.156(3) Uani 1 1 d . . .
O1 O 0.5011(3) 0.72176(15) 0.24188(17) 0.0711(9) Uani 1 1 d . . .
O2 O -0.1311(2) 0.60608(13) 0.09685(15) 0.0534(7) Uani 1 1 d . . .
O3 O 0.3665(4) 0.78715(14) 0.4027(2) 0.0960(13) Uani 1 1 d . . .
O4 O 0.0202(3) 0.53581(16) 0.24098(15) 0.0624(8) Uani 1 1 d . . .
O5 O 0.3308(6) 0.6821(2) -0.0220(3) 0.1250(18) Uani 1 1 d . . .
O6 O 0.2918(9) 0.6428(3) -0.1194(4) 0.199(4) Uani 1 1 d . . .
O7 O 0.4582(3) 0.60491(13) -0.05453(17) 0.0596(7) Uani 1 1 d . . .
O8 O 0.1908(13) 0.4864(4) 0.6297(4) 0.225(5) Uani 1 1 d . . .
O9 O 0.0455(7) 0.5517(6) 0.5805(5) 0.237(6) Uani 1 1 d . . .
O10 O 0.2598(3) 0.53863(16) 0.54211(17) 0.0683(8) Uani 1 1 d . . .
C1 C 0.5063(3) 0.59944(16) 0.11323(19) 0.0406(7) Uani 1 1 d . . .
H1A H 0.4625 0.6234 0.0776 0.049 Uiso 1 1 calc R . .
C2 C 0.5178(4) 0.62505(17) 0.18116(19) 0.0432(8) Uani 1 1 d . . .
C3 C 0.5956(4) 0.5919(2) 0.2322(2) 0.0511(9) Uani 1 1 d . . .
H3A H 0.6093 0.6082 0.2778 0.061 Uiso 1 1 calc R . .
C4 C 0.6521(4) 0.5345(2) 0.2142(2) 0.0551(10) Uani 1 1 d . . .
H4A H 0.7074 0.5119 0.2471 0.066 Uiso 1 1 calc R . .
C5 C 0.6263(4) 0.51081(18) 0.1476(2) 0.0467(9) Uani 1 1 d . . .
H5A H 0.6601 0.4708 0.1373 0.056 Uiso 1 1 calc R . .
C6 C 0.4466(4) 0.68556(17) 0.1994(2) 0.0500(9) Uani 1 1 d . . .
C7 C 0.3005(4) 0.69927(16) 0.1664(2) 0.0460(8) Uani 1 1 d . . .
C8 C 0.2493(5) 0.76040(19) 0.1594(3) 0.0682(12) Uani 1 1 d . . .
H8A H 0.3063 0.7942 0.1739 0.082 Uiso 1 1 calc R . .
C9 C 0.1112(6) 0.7697(2) 0.1303(3) 0.0764(14) Uani 1 1 d . . .
H9A H 0.0743 0.8100 0.1249 0.092 Uiso 1 1 calc R . .
C10 C 0.0298(5) 0.71918(18) 0.1096(3) 0.0596(11) Uani 1 1 d . . .
H10A H -0.0635 0.7246 0.0907 0.072 Uiso 1 1 calc R . .
C11 C 0.0883(4) 0.65993(16) 0.11745(19) 0.0415(8) Uani 1 1 d . . .
C12 C 0.0016(3) 0.60338(15) 0.09795(18) 0.0382(7) Uani 1 1 d . . .
C13 C 0.0793(3) 0.54402(15) 0.08059(17) 0.0347(7) Uani 1 1 d . . .
C14 C 0.2158(3) 0.54406(15) 0.05000(17) 0.0361(7) Uani 1 1 d . . .
H14A H 0.2583 0.5825 0.0395 0.043 Uiso 1 1 calc R . .
C15 C 0.2279(3) 0.43745(16) 0.04863(19) 0.0400(7) Uani 1 1 d . . .
H15A H 0.2789 0.4009 0.0385 0.048 Uiso 1 1 calc R . .
C16 C 0.0905(4) 0.43265(16) 0.07754(19) 0.0417(7) Uani 1 1 d . . .
H16A H 0.0492 0.3936 0.0858 0.050 Uiso 1 1 calc R . .
C17 C 0.0146(3) 0.48661(16) 0.09425(19) 0.0392(7) Uani 1 1 d . . .
H17A H -0.0781 0.4844 0.1143 0.047 Uiso 1 1 calc R . .
C18 C 0.6855(4) 0.61029(19) 0.4720(2) 0.0547(10) Uani 1 1 d . . .
H18A H 0.7593 0.5833 0.4868 0.066 Uiso 1 1 calc R . .
C19 C 0.7220(5) 0.6693(2) 0.4481(3) 0.0649(12) Uani 1 1 d . . .
H19A H 0.8187 0.6825 0.4494 0.078 Uiso 1 1 calc R . .
C20 C 0.6152(5) 0.70829(19) 0.4226(2) 0.0602(11) Uani 1 1 d . . .
H20A H 0.6392 0.7476 0.4048 0.072 Uiso 1 1 calc R . .
C21 C 0.4710(4) 0.68870(16) 0.4236(2) 0.0495(9) Uani 1 1 d . . .
C22 C 0.4413(4) 0.63005(16) 0.4519(2) 0.0469(8) Uani 1 1 d . . .
H22A H 0.3443 0.6176 0.4556 0.056 Uiso 1 1 calc R . .
C23 C 0.3530(5) 0.73050(18) 0.3964(2) 0.0618(11) Uani 1 1 d . . .
C24 C 0.4638(4) 0.44478(18) 0.3563(2) 0.0505(9) Uani 1 1 d . . .
H24A H 0.5459 0.4224 0.3709 0.061 Uiso 1 1 calc R . .
C25 C 0.4099(5) 0.4361(2) 0.2879(2) 0.0571(10) Uani 1 1 d . . .
H25A H 0.4522 0.4065 0.2579 0.069 Uiso 1 1 calc R . .
C26 C 0.2933(5) 0.47133(19) 0.2643(2) 0.0528(9) Uani 1 1 d . . .
H26A H 0.2577 0.4667 0.2180 0.063 Uiso 1 1 calc R . .
C27 C 0.2300(4) 0.51365(17) 0.31048(19) 0.0451(8) Uani 1 1 d . . .
C28 C 0.2833(4) 0.51721(17) 0.38009(19) 0.0435(8) Uani 1 1 d . . .
H28A H 0.2358 0.5431 0.4125 0.052 Uiso 1 1 calc R . .
C29 C 0.1089(4) 0.55464(19) 0.2844(2) 0.0491(9) Uani 1 1 d . . .
C30 C 0.1033(4) 0.62161(19) 0.3093(2) 0.0514(9) Uani 1 1 d . . .
C31 C -0.0201(5) 0.6576(2) 0.2928(2) 0.0668(12) Uani 1 1 d . . .
H31A H -0.0999 0.6400 0.2694 0.080 Uiso 1 1 calc R . .
C32 C -0.0203(6) 0.7193(3) 0.3121(3) 0.0758(14) Uani 1 1 d . . .
H32A H -0.1011 0.7444 0.3026 0.091 Uiso 1 1 calc R . .
C33 C 0.1018(6) 0.7438(2) 0.3459(3) 0.0730(13) Uani 1 1 d . . .
H33A H 0.1045 0.7858 0.3589 0.088 Uiso 1 1 calc R . .
C34 C 0.2203(5) 0.70509(19) 0.3604(2) 0.0566(10) Uani 1 1 d . . .
C35 C 0.1978(7) 0.6451(3) -0.2816(3) 0.0905(16) Uani 1 1 d . . .
C36 C 0.0692(7) 0.6238(3) -0.2527(4) 0.0982(18) Uiso 1 1 d . . .
H36A H 0.0764 0.6243 -0.2016 0.147 Uiso 1 1 calc R . .
H36B H 0.0512 0.5818 -0.2687 0.147 Uiso 1 1 calc R . .
H36C H -0.0098 0.6504 -0.2678 0.147 Uiso 1 1 calc R . .
O1W O 0.199(2) 0.6943(7) 0.5309(11) 0.105(6) Uani 0.25 1 d P . .
O1W' O 0.0812(13) 0.6679(9) 0.5036(7) 0.197(8) Uani 0.50 1 d P . .
O1W" O 0.1028(16) 0.7310(9) 0.5490(7) 0.096(6) Uani 0.25 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 0.0033 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
_geom_angle_publ_flag
N3 Cu1 N3 180.0(2) . 3_665 ?
N3 Cu1 N1 90.99(11) . 3_665 ?
N3 Cu1 N1 89.01(11) 3_665 3_665 ?
N3 Cu1 N1 89.01(11) . . ?
N3 Cu1 N1 90.99(11) 3_665 . ?
N1 Cu1 N1 180.00(15) 3_665 . ?
N4 Cu2 N4 180.000(1) 3_666 . ?
N4 Cu2 N6 88.27(11) 3_666 . ?
N4 Cu2 N6 91.73(11) . . ?
N4 Cu2 N6 91.73(11) 3_666 3_666 ?
N4 Cu2 N6 88.27(11) . 3_666 ?
N6 Cu2 N6 180.000(1) . 3_666 ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Cu1 122.1(2) . . ?
C5 N1 Cu1 120.9(2) . . ?
C15 N3 C14 117.5(3) . . ?
C15 N3 Cu1 123.1(2) . . ?
C14 N3 Cu1 119.1(2) . . ?
C7 N2 C11 118.4(3) . . ?
C22 N4 C18 118.0(3) . . ?
C22 N4 Cu2 121.8(2) . . ?
C18 N4 Cu2 119.8(3) . . ?
C28 N6 C24 118.3(3) . . ?
C28 N6 Cu2 122.7(2) . . ?
C24 N6 Cu2 118.7(3) . . ?
C30 N5 C34 117.5(4) . . ?
O6 N7 O7 125.3(5) . . ?
O6 N7 O5 116.1(5) . . ?
O7 N7 O5 118.4(4) . . ?
O9 N8 O10 125.2(10) . . ?
O9 N8 O8 119.8(8) . . ?
O10 N8 O8 114.9(9) . . ?
N1 C1 C2 123.9(4) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 C6 120.8(3) . . ?
C1 C2 C6 121.4(3) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
O1 C6 C2 121.6(4) . . ?
O1 C6 C7 120.5(3) . . ?
C2 C6 C7 117.8(3) . . ?
N2 C7 C8 122.2(4) . . ?
N2 C7 C6 116.4(3) . . ?
C8 C7 C6 121.4(4) . . ?
C9 C8 C7 118.4(4) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N2 C11 C10 122.6(3) . . ?
N2 C11 C12 116.7(3) . . ?
C10 C11 C12 120.7(3) . . ?
O2 C12 C11 119.8(3) . . ?
O2 C12 C13 120.9(3) . . ?
C11 C12 C13 119.3(3) . . ?
C14 C13 C17 117.8(3) . . ?
C14 C13 C12 121.7(3) . . ?
C17 C13 C12 120.5(3) . . ?
N3 C14 C13 123.9(3) . . ?
N3 C14 H14A 118.0 . . ?
C13 C14 H14A 118.0 . . ?
N3 C15 C16 122.8(3) . . ?
N3 C15 H15A 118.6 . . ?
C16 C15 H15A 118.6 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C16 C17 C13 118.7(3) . . ?
C16 C17 H17A 120.7 . . ?
C13 C17 H17A 120.7 . . ?
N4 C18 C19 121.7(4) . . ?
N4 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 117.8(4) . . ?
C20 C21 C23 120.2(3) . . ?
C22 C21 C23 121.9(4) . . ?
N4 C22 C21 123.2(4) . . ?
N4 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
O3 C23 C34 119.1(4) . . ?
O3 C23 C21 119.2(4) . . ?
C34 C23 C21 121.6(3) . . ?
N6 C24 C25 121.8(4) . . ?
N6 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 H26A 120.5 . . ?
C27 C26 H26A 120.5 . . ?
C26 C27 C28 118.4(4) . . ?
C26 C27 C29 119.5(3) . . ?
C28 C27 C29 122.0(3) . . ?
N6 C28 C27 122.6(4) . . ?
N6 C28 H28A 118.7 . . ?
C27 C28 H28A 118.7 . . ?
O4 C29 C27 121.1(4) . . ?
O4 C29 C30 119.8(4) . . ?
C27 C29 C30 118.9(3) . . ?
N5 C30 C31 123.6(4) . . ?
N5 C30 C29 117.3(3) . . ?
C31 C30 C29 118.9(4) . . ?
C32 C31 C30 118.4(5) . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C32 C33 C34 119.5(5) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N5 C34 C33 122.2(4) . . ?
N5 C34 C23 117.4(4) . . ?
C33 C34 C23 120.4(4) . . ?
N9 C35 C36 177.9(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1W" O1W O1W' 78.0(16) . . ?
O1W O1W' O1W" 48.5(12) . . ?
O1W O1W" O1W' 53.5(12) . . ?
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 2.030(3) . ?
Cu1 N3 2.030(3) 3_665 ?
Cu1 N1 2.073(3) 3_665 ?
Cu1 N1 2.073(3) . ?
Cu2 N4 2.040(3) 3_666 ?
Cu2 N4 2.040(3) . ?
Cu2 N6 2.063(3) . ?
Cu2 N6 2.063(3) 3_666 ?
N1 C1 1.332(4) . ?
N1 C5 1.349(5) . ?
N3 C15 1.331(4) . ?
N3 C14 1.338(4) . ?
N2 C7 1.335(4) . ?
N2 C11 1.345(4) . ?
N4 C22 1.336(5) . ?
N4 C18 1.351(5) . ?
N6 C28 1.344(5) . ?
N6 C24 1.345(5) . ?
N5 C30 1.335(5) . ?
N5 C34 1.343(5) . ?
N7 O6 1.155(6) . ?
N7 O7 1.215(4) . ?
N7 O5 1.245(5) . ?
N8 O9 1.186(10) . ?
N8 O10 1.192(6) . ?
N8 O8 1.279(11) . ?
N9 C35 1.141(8) . ?
O1 C6 1.216(4) . ?
O2 C12 1.216(4) . ?
O3 C23 1.223(5) . ?
O4 C29 1.215(4) . ?
C1 C2 1.388(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(5) . ?
C2 C6 1.488(5) . ?
C3 C4 1.375(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(6) . ?
C7 C8 1.394(6) . ?
C8 C9 1.389(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.366(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.491(5) . ?
C12 C13 1.491(4) . ?
C13 C14 1.377(4) . ?
C13 C17 1.387(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.379(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.369(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.385(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.389(5) . ?
C21 C23 1.490(6) . ?
C22 H22A 0.9300 . ?
C23 C34 1.488(6) . ?
C24 C25 1.383(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.378(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.381(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.391(5) . ?
C27 C29 1.492(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.506(6) . ?
C30 C31 1.399(6) . ?
C31 C32 1.368(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.384(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.390(6) . ?
C33 H33A 0.9300 . ?
C35 C36 1.375(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O1W O1W" 1.229(19) . ?
O1W O1W' 1.32(2) . ?
O1W' O1W" 1.60(3) . ?
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
N3 Cu1 N1 C1 -68.9(3) . . . . ?
N3 Cu1 N1 C1 111.1(3) 3_665 . . . ?
N1 Cu1 N1 C1 45(100) 3_665 . . . ?
N3 Cu1 N1 C5 103.4(3) . . . . ?
N3 Cu1 N1 C5 -76.6(3) 3_665 . . . ?
N1 Cu1 N1 C5 -143(100) 3_665 . . . ?
N3 Cu1 N3 C15 91.0(3) 3_665 . . . ?
N1 Cu1 N3 C15 67.2(3) 3_665 . . . ?
N1 Cu1 N3 C15 -112.8(3) . . . . ?
N3 Cu1 N3 C14 -95.2(2) 3_665 . . . ?
N1 Cu1 N3 C14 -119.0(3) 3_665 . . . ?
N1 Cu1 N3 C14 61.0(3) . . . . ?
N4 Cu2 N4 C22 0(100) 3_666 . . . ?
N6 Cu2 N4 C22 53.7(3) . . . . ?
N6 Cu2 N4 C22 -126.3(3) 3_666 . . . ?
N4 Cu2 N4 C18 0(100) 3_666 . . . ?
N6 Cu2 N4 C18 -119.0(3) . . . . ?
N6 Cu2 N4 C18 61.0(3) 3_666 . . . ?
N4 Cu2 N6 C28 119.8(3) 3_666 . . . ?
N4 Cu2 N6 C28 -60.2(3) . . . . ?
N6 Cu2 N6 C28 -13(100) 3_666 . . . ?
N4 Cu2 N6 C24 -66.6(3) 3_666 . . . ?
N4 Cu2 N6 C24 113.4(3) . . . . ?
N6 Cu2 N6 C24 161(100) 3_666 . . . ?
C5 N1 C1 C2 -4.5(5) . . . . ?
Cu1 N1 C1 C2 168.1(2) . . . . ?
N1 C1 C2 C3 6.2(5) . . . . ?
N1 C1 C2 C6 -172.5(3) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C6 C2 C3 C4 176.1(3) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C1 N1 C5 C4 -0.7(5) . . . . ?
Cu1 N1 C5 C4 -173.4(3) . . . . ?
C3 C4 C5 N1 4.0(6) . . . . ?
C3 C2 C6 O1 34.6(5) . . . . ?
C1 C2 C6 O1 -146.6(4) . . . . ?
C3 C2 C6 C7 -142.2(4) . . . . ?
C1 C2 C6 C7 36.5(5) . . . . ?
C11 N2 C7 C8 -1.5(5) . . . . ?
C11 N2 C7 C6 177.7(3) . . . . ?
O1 C6 C7 N2 -153.6(4) . . . . ?
C2 C6 C7 N2 23.3(5) . . . . ?
O1 C6 C7 C8 25.7(6) . . . . ?
C2 C6 C7 C8 -157.4(4) . . . . ?
N2 C7 C8 C9 1.1(7) . . . . ?
C6 C7 C8 C9 -178.1(4) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C7 N2 C11 C10 0.8(5) . . . . ?
C7 N2 C11 C12 -176.8(3) . . . . ?
C9 C10 C11 N2 0.5(7) . . . . ?
C9 C10 C11 C12 177.9(4) . . . . ?
N2 C11 C12 O2 154.4(3) . . . . ?
C10 C11 C12 O2 -23.2(5) . . . . ?
N2 C11 C12 C13 -25.1(5) . . . . ?
C10 C11 C12 C13 157.3(4) . . . . ?
O2 C12 C13 C14 149.9(3) . . . . ?
C11 C12 C13 C14 -30.6(5) . . . . ?
O2 C12 C13 C17 -29.4(5) . . . . ?
C11 C12 C13 C17 150.1(3) . . . . ?
C15 N3 C14 C13 1.1(5) . . . . ?
Cu1 N3 C14 C13 -173.1(3) . . . . ?
C17 C13 C14 N3 -1.8(5) . . . . ?
C12 C13 C14 N3 178.9(3) . . . . ?
C14 N3 C15 C16 0.5(5) . . . . ?
Cu1 N3 C15 C16 174.5(3) . . . . ?
N3 C15 C16 C17 -1.4(5) . . . . ?
C15 C16 C17 C13 0.6(5) . . . . ?
C14 C13 C17 C16 0.9(5) . . . . ?
C12 C13 C17 C16 -179.8(3) . . . . ?
C22 N4 C18 C19 0.6(6) . . . . ?
Cu2 N4 C18 C19 173.6(3) . . . . ?
N4 C18 C19 C20 -3.3(7) . . . . ?
C18 C19 C20 C21 2.4(7) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C19 C20 C21 C23 179.8(4) . . . . ?
C18 N4 C22 C21 3.1(5) . . . . ?
Cu2 N4 C22 C21 -169.7(3) . . . . ?
C20 C21 C22 N4 -4.0(6) . . . . ?
C23 C21 C22 N4 177.4(4) . . . . ?
C20 C21 C23 O3 -31.9(6) . . . . ?
C22 C21 C23 O3 146.7(5) . . . . ?
C20 C21 C23 C34 146.9(4) . . . . ?
C22 C21 C23 C34 -34.5(6) . . . . ?
C28 N6 C24 C25 -0.8(5) . . . . ?
Cu2 N6 C24 C25 -174.7(3) . . . . ?
N6 C24 C25 C26 3.5(6) . . . . ?
C24 C25 C26 C27 -1.7(6) . . . . ?
C25 C26 C27 C28 -2.4(6) . . . . ?
C25 C26 C27 C29 176.6(3) . . . . ?
C24 N6 C28 C27 -3.6(5) . . . . ?
Cu2 N6 C28 C27 170.0(3) . . . . ?
C26 C27 C28 N6 5.3(5) . . . . ?
C29 C27 C28 N6 -173.8(3) . . . . ?
C26 C27 C29 O4 35.0(5) . . . . ?
C28 C27 C29 O4 -145.9(4) . . . . ?
C26 C27 C29 C30 -141.1(4) . . . . ?
C28 C27 C29 C30 37.9(5) . . . . ?
C34 N5 C30 C31 1.8(6) . . . . ?
C34 N5 C30 C29 176.7(3) . . . . ?
O4 C29 C30 N5 -162.8(3) . . . . ?
C27 C29 C30 N5 13.4(5) . . . . ?
O4 C29 C30 C31 12.4(5) . . . . ?
C27 C29 C30 C31 -171.4(3) . . . . ?
N5 C30 C31 C32 -1.4(6) . . . . ?
C29 C30 C31 C32 -176.3(4) . . . . ?
C30 C31 C32 C33 0.9(7) . . . . ?
C31 C32 C33 C34 -0.9(7) . . . . ?
C30 N5 C34 C33 -1.7(6) . . . . ?
C30 N5 C34 C23 179.9(3) . . . . ?
C32 C33 C34 N5 1.4(7) . . . . ?
C32 C33 C34 C23 179.6(4) . . . . ?
O3 C23 C34 N5 166.8(4) . . . . ?
C21 C23 C34 N5 -12.1(6) . . . . ?
O3 C23 C34 C33 -11.6(7) . . . . ?
C21 C23 C34 C33 169.6(4) . . . . ?
