#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200599.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_7200599
loop_
_publ_author_name
'Zhao, Xia-Xia'
'Ma, Jian-Ping'
'Shen, Da-Zhong'
'Dong, Yu-Bin'
'Huang, Ru-Qi'
_publ_section_title
;
 Bird-like spiro-metallacyclic complexes based on a bent oxadiazole
 bridging ligand
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1281
_journal_paper_doi               10.1039/b818753n
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C42 H32 Cu N18 O2 S2'
_chemical_formula_weight         948.52
_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                111.512(5)
_cell_angle_beta                 103.439(5)
_cell_angle_gamma                94.999(5)
_cell_formula_units_Z            1
_cell_length_a                   8.414(3)
_cell_length_b                   11.946(4)
_cell_length_c                   11.997(4)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.972
_cell_measurement_theta_min      2.535
_cell_volume                     1071.2(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5618
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_correction_T_min  0.8195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             487
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0785
_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)+(0.0902P)²+0.0641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                2016
_reflns_number_total             3746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818753n.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1071.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200599
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 0.5000 0.5000 1.0000 0.0576(4) Uani 1 2 d S . .
N1 N 0.2183(8) -0.1876(5) 0.3357(5) 0.0659(16) Uani 1 1 d . . .
N2 N 0.1000(8) -0.1302(5) 0.2847(5) 0.0669(17) Uani 1 1 d . . .
N3 N 0.5882(7) 0.1456(4) 0.9180(4) 0.0475(13) Uani 1 1 d . . .
N4 N 0.4435(7) 0.1278(5) 0.9457(5) 0.0610(15) Uani 1 1 d . . .
N5 N 0.4996(7) 0.3182(5) 0.9554(4) 0.0517(14) Uani 1 1 d . . .
N6 N 0.1436(7) 0.4239(4) 0.6685(4) 0.0511(13) Uani 1 1 d . . .
N7 N 0.2726(7) 0.4668(5) 0.6366(5) 0.0566(14) Uani 1 1 d . . .
N8 N 0.3567(7) 0.4663(4) 0.8282(4) 0.0511(14) Uani 1 1 d . . .
N9 N 0.2501(8) 0.4807(6) 1.0678(5) 0.0727(17) Uani 1 1 d . . .
C1 C 0.2924(9) -0.1091(6) 0.4499(6) 0.0555(17) Uani 1 1 d . . .
C2 C 0.4185(8) -0.1259(5) 0.5436(6) 0.0515(16) Uani 1 1 d . . .
C3 C 0.4752(9) -0.2364(6) 0.5142(7) 0.0630(19) Uani 1 1 d . . .
H3 H 0.4359 -0.2972 0.4338 0.076 Uiso 1 1 calc R . .
C4 C 0.5903(10) -0.2549(6) 0.6056(8) 0.076(2) Uani 1 1 d . . .
H4 H 0.6266 -0.3293 0.5867 0.091 Uiso 1 1 calc R . .
C5 C 0.6517(9) -0.1643(6) 0.7246(7) 0.0636(19) Uani 1 1 d . . .
H5 H 0.7284 -0.1782 0.7854 0.076 Uiso 1 1 calc R . .
C6 C 0.6000(8) -0.0527(6) 0.7541(6) 0.0527(17) Uani 1 1 d . . .
C7 C 0.4824(8) -0.0337(6) 0.6634(6) 0.0500(16) Uani 1 1 d . . .
H7 H 0.4462 0.0406 0.6827 0.060 Uiso 1 1 calc R . .
C8 C 0.6782(8) 0.0473(6) 0.8841(6) 0.0592(18) Uani 1 1 d . . .
H8A H 0.6875 0.0105 0.9447 0.071 Uiso 1 1 calc R . .
H8B H 0.7900 0.0813 0.8893 0.071 Uiso 1 1 calc R . .
C9 C 0.6185(8) 0.2593(6) 0.9241(5) 0.0536(17) Uani 1 1 d . . .
H9 H 0.7108 0.2927 0.9086 0.064 Uiso 1 1 calc R . .
C10 C 0.3981(8) 0.2324(6) 0.9674(6) 0.0615(19) Uani 1 1 d . . .
H10 H 0.3011 0.2476 0.9898 0.074 Uiso 1 1 calc R . .
C11 C 0.3961(9) 0.4902(6) 0.7365(6) 0.0587(18) Uani 1 1 d . . .
H11 H 0.5046 0.5216 0.7431 0.070 Uiso 1 1 calc R . .
C12 C 0.1962(8) 0.4244(5) 0.7820(6) 0.0535(17) Uani 1 1 d . . .
H12 H 0.1287 0.3986 0.8227 0.064 Uiso 1 1 calc R . .
C13 C -0.0245(8) 0.3847(6) 0.5823(6) 0.0568(17) Uani 1 1 d . . .
H13A H -0.0541 0.4507 0.5578 0.068 Uiso 1 1 calc R . .
H13B H -0.1027 0.3678 0.6248 0.068 Uiso 1 1 calc R . .
C14 C -0.0389(8) 0.2729(6) 0.4681(6) 0.0526(17) Uani 1 1 d . . .
C15 C -0.1455(8) 0.2603(6) 0.3542(6) 0.0623(19) Uani 1 1 d . . .
H15 H -0.2012 0.3229 0.3488 0.075 Uiso 1 1 calc R . .
C16 C -0.1672(9) 0.1533(8) 0.2495(7) 0.076(2) Uani 1 1 d . . .
H16 H -0.2407 0.1439 0.1742 0.091 Uiso 1 1 calc R . .
C17 C -0.0841(9) 0.0615(7) 0.2537(6) 0.066(2) Uani 1 1 d . . .
H17 H -0.1000 -0.0089 0.1818 0.079 Uiso 1 1 calc R . .
C18 C 0.0254(8) 0.0735(6) 0.3664(6) 0.0541(17) Uani 1 1 d . . .
C19 C 0.0466(8) 0.1810(6) 0.4729(5) 0.0524(17) Uani 1 1 d . . .
H19 H 0.1199 0.1903 0.5483 0.063 Uiso 1 1 calc R . .
C20 C 0.1118(8) -0.0226(6) 0.3712(5) 0.0533(17) Uani 1 1 d . . .
C21 C 0.1596(8) 0.4227(6) 1.1010(6) 0.0504(16) Uani 1 1 d . . .
O1 O 0.2329(5) -0.0033(3) 0.4790(3) 0.0497(11) Uani 1 1 d . . .
S2 S 0.0557(3) 0.3448(2) 1.1421(2) 0.1015(8) Uani 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
_geom_angle_publ_flag
N8 Cu1 N8 180.000(2) . 2_667 ?
N8 Cu1 N5 88.33(19) . 2_667 ?
N8 Cu1 N5 91.67(19) 2_667 2_667 ?
N8 Cu1 N5 91.67(19) . . ?
N8 Cu1 N5 88.33(19) 2_667 . ?
N5 Cu1 N5 180.00 2_667 . ?
N8 Cu1 N9 89.8(2) . . ?
N8 Cu1 N9 90.2(2) 2_667 . ?
N5 Cu1 N9 90.2(2) 2_667 . ?
N5 Cu1 N9 89.8(2) . . ?
N8 Cu1 N9 90.2(2) . 2_667 ?
N8 Cu1 N9 89.8(2) 2_667 2_667 ?
N5 Cu1 N9 89.8(2) 2_667 2_667 ?
N5 Cu1 N9 90.2(2) . 2_667 ?
N9 Cu1 N9 180.00 . 2_667 ?
C1 N1 N2 105.8(6) . . ?
C20 N2 N1 107.0(5) . . ?
C9 N3 N4 108.9(5) . . ?
C9 N3 C8 130.8(6) . . ?
N4 N3 C8 120.2(5) . . ?
C10 N4 N3 102.6(5) . . ?
C9 N5 C10 101.8(6) . . ?
C9 N5 Cu1 126.6(4) . . ?
C10 N5 Cu1 130.9(5) . . ?
C12 N6 N7 110.1(5) . . ?
C12 N6 C13 129.2(5) . . ?
N7 N6 C13 120.7(5) . . ?
C11 N7 N6 101.2(5) . . ?
C12 N8 C11 102.5(5) . . ?
C12 N8 Cu1 127.9(4) . . ?
C11 N8 Cu1 129.4(4) . . ?
C21 N9 Cu1 148.2(5) . . ?
N1 C1 O1 112.5(6) . . ?
N1 C1 C2 127.8(7) . . ?
O1 C1 C2 119.7(6) . . ?
C3 C2 C7 119.8(7) . . ?
C3 C2 C1 119.4(6) . . ?
C7 C2 C1 120.8(6) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 119.4(6) . . ?
C5 C6 C8 118.7(6) . . ?
C7 C6 C8 121.9(6) . . ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N3 C8 C6 114.7(5) . . ?
N3 C8 H8A 108.6 . . ?
C6 C8 H8A 108.6 . . ?
N3 C8 H8B 108.6 . . ?
C6 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N5 C9 N3 110.7(6) . . ?
N5 C9 H9 124.7 . . ?
N3 C9 H9 124.7 . . ?
N4 C10 N5 116.0(6) . . ?
N4 C10 H10 122.0 . . ?
N5 C10 H10 122.0 . . ?
N7 C11 N8 116.0(6) . . ?
N7 C11 H11 122.0 . . ?
N8 C11 H11 122.0 . . ?
N8 C12 N6 110.2(6) . . ?
N8 C12 H12 124.9 . . ?
N6 C12 H12 124.9 . . ?
N6 C13 C14 112.1(5) . . ?
N6 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
N6 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C19 C14 C15 119.4(6) . . ?
C19 C14 C13 121.7(5) . . ?
C15 C14 C13 118.9(6) . . ?
C16 C15 C14 119.1(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.9(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.8(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 118.6(7) . . ?
C17 C18 C20 120.0(6) . . ?
C19 C18 C20 121.5(6) . . ?
C14 C19 C18 121.3(6) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
N2 C20 O1 111.3(6) . . ?
N2 C20 C18 129.7(6) . . ?
O1 C20 C18 118.9(5) . . ?
N9 C21 S2 176.0(6) . . ?
C1 O1 C20 103.3(5) . . ?
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 N8 2.004(5) . ?
Cu1 N8 2.004(5) 2_667 ?
Cu1 N5 2.037(5) 2_667 ?
Cu1 N5 2.037(5) . ?
Cu1 N9 2.446(7) . ?
Cu1 N9 2.446(7) 2_667 ?
N1 C1 1.305(8) . ?
N1 N2 1.406(7) . ?
N2 C20 1.300(8) . ?
N3 C9 1.331(7) . ?
N3 N4 1.354(7) . ?
N3 C8 1.437(7) . ?
N4 C10 1.291(8) . ?
N5 C9 1.318(8) . ?
N5 C10 1.346(7) . ?
N6 C12 1.328(7) . ?
N6 N7 1.351(7) . ?
N6 C13 1.462(7) . ?
N7 C11 1.311(7) . ?
N8 C12 1.308(7) . ?
N8 C11 1.336(7) . ?
N9 C21 1.213(8) . ?
C1 O1 1.356(7) . ?
C1 C2 1.442(9) . ?
C2 C3 1.393(8) . ?
C2 C7 1.394(8) . ?
C3 C4 1.383(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(8) . ?
C6 C8 1.520(8) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.493(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.376(9) . ?
C14 C15 1.396(8) . ?
C15 C16 1.387(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.402(8) . ?
C18 C20 1.422(9) . ?
C19 H19 0.9300 . ?
C20 O1 1.375(7) . ?
C21 S2 1.506(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C20 0.0(7) . . . . ?
C9 N3 N4 C10 -0.4(7) . . . . ?
C8 N3 N4 C10 -178.3(5) . . . . ?
N8 Cu1 N5 C9 99.7(5) . . . . ?
N8 Cu1 N5 C9 -80.3(5) 2_667 . . . ?
N5 Cu1 N5 C9 -15(100) 2_667 . . . ?
N9 Cu1 N5 C9 -170.6(5) . . . . ?
N9 Cu1 N5 C9 9.4(5) 2_667 . . . ?
N8 Cu1 N5 C10 -91.7(6) . . . . ?
N8 Cu1 N5 C10 88.3(6) 2_667 . . . ?
N5 Cu1 N5 C10 154(100) 2_667 . . . ?
N9 Cu1 N5 C10 -2.0(6) . . . . ?
N9 Cu1 N5 C10 178.0(6) 2_667 . . . ?
C12 N6 N7 C11 0.1(6) . . . . ?
C13 N6 N7 C11 -179.7(5) . . . . ?
N8 Cu1 N8 C12 93(99) 2_667 . . . ?
N5 Cu1 N8 C12 -103.0(5) 2_667 . . . ?
N5 Cu1 N8 C12 77.0(5) . . . . ?
N9 Cu1 N8 C12 -12.8(5) . . . . ?
N9 Cu1 N8 C12 167.2(5) 2_667 . . . ?
N8 Cu1 N8 C11 -94(99) 2_667 . . . ?
N5 Cu1 N8 C11 70.6(5) 2_667 . . . ?
N5 Cu1 N8 C11 -109.4(5) . . . . ?
N9 Cu1 N8 C11 160.8(5) . . . . ?
N9 Cu1 N8 C11 -19.2(5) 2_667 . . . ?
N8 Cu1 N9 C21 110.6(10) . . . . ?
N8 Cu1 N9 C21 -69.4(10) 2_667 . . . ?
N5 Cu1 N9 C21 -161.0(10) 2_667 . . . ?
N5 Cu1 N9 C21 19.0(10) . . . . ?
N9 Cu1 N9 C21 -13(76) 2_667 . . . ?
N2 N1 C1 O1 -0.2(7) . . . . ?
N2 N1 C1 C2 176.9(6) . . . . ?
N1 C1 C2 C3 1.0(10) . . . . ?
O1 C1 C2 C3 177.9(5) . . . . ?
N1 C1 C2 C7 -178.1(6) . . . . ?
O1 C1 C2 C7 -1.1(9) . . . . ?
C7 C2 C3 C4 2.1(9) . . . . ?
C1 C2 C3 C4 -176.9(6) . . . . ?
C2 C3 C4 C5 -1.3(10) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C4 C5 C6 C8 -176.5(6) . . . . ?
C5 C6 C7 C2 -0.6(9) . . . . ?
C8 C6 C7 C2 177.3(5) . . . . ?
C3 C2 C7 C6 -1.2(9) . . . . ?
C1 C2 C7 C6 177.9(5) . . . . ?
C9 N3 C8 C6 -104.0(7) . . . . ?
N4 N3 C8 C6 73.4(7) . . . . ?
C5 C6 C8 N3 -164.0(5) . . . . ?
C7 C6 C8 N3 18.1(8) . . . . ?
C10 N5 C9 N3 0.1(7) . . . . ?
Cu1 N5 C9 N3 171.3(3) . . . . ?
N4 N3 C9 N5 0.2(7) . . . . ?
C8 N3 C9 N5 177.7(5) . . . . ?
N3 N4 C10 N5 0.5(8) . . . . ?
C9 N5 C10 N4 -0.4(8) . . . . ?
Cu1 N5 C10 N4 -171.1(4) . . . . ?
N6 N7 C11 N8 -0.2(7) . . . . ?
C12 N8 C11 N7 0.2(7) . . . . ?
Cu1 N8 C11 N7 -174.6(4) . . . . ?
C11 N8 C12 N6 -0.1(7) . . . . ?
Cu1 N8 C12 N6 174.8(4) . . . . ?
N7 N6 C12 N8 0.0(7) . . . . ?
C13 N6 C12 N8 179.8(5) . . . . ?
C12 N6 C13 C14 -113.0(7) . . . . ?
N7 N6 C13 C14 66.8(7) . . . . ?
N6 C13 C14 C19 36.0(8) . . . . ?
N6 C13 C14 C15 -145.8(5) . . . . ?
C19 C14 C15 C16 2.3(9) . . . . ?
C13 C14 C15 C16 -176.0(6) . . . . ?
C14 C15 C16 C17 -1.8(10) . . . . ?
C15 C16 C17 C18 0.7(11) . . . . ?
C16 C17 C18 C19 -0.1(10) . . . . ?
C16 C17 C18 C20 179.6(6) . . . . ?
C15 C14 C19 C18 -1.7(9) . . . . ?
C13 C14 C19 C18 176.5(6) . . . . ?
C17 C18 C19 C14 0.6(9) . . . . ?
C20 C18 C19 C14 -179.1(6) . . . . ?
N1 N2 C20 O1 0.2(7) . . . . ?
N1 N2 C20 C18 177.2(6) . . . . ?
C17 C18 C20 N2 -4.3(10) . . . . ?
C19 C18 C20 N2 175.4(6) . . . . ?
C17 C18 C20 O1 172.5(5) . . . . ?
C19 C18 C20 O1 -7.8(9) . . . . ?
Cu1 N9 C21 S2 5(10) . . . . ?
N1 C1 O1 C20 0.3(6) . . . . ?
C2 C1 O1 C20 -177.1(5) . . . . ?
N2 C20 O1 C1 -0.3(6) . . . . ?
C18 C20 O1 C1 -177.7(5) . . . . ?
