#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101879.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_8101879
loop_
_publ_author_name
'Wang, J.-G.'
'Ma, L.-F.'
'Wang, L.-Y.'
'Wang, Y.-H.'
'Liu, R.'
_publ_section_title
;
Crystal structure of (1,10-phenanthroline)(N-tosylserinato)copper
(II), Cu(C₁₂H₈N₂)(C₁₀H₁₁NO₅S)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              606
_journal_page_last               608
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C22 H19 Cu N3 O5 S'
_chemical_formula_weight         501.00
_chemical_name_systematic
; 
 (1,10-phenanthroline)(N-p-tolylsulfonyl-serinato)copper(II)
;
_space_group_IT_number           1
_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                109.186(2)
_cell_angle_beta                 105.136(2)
_cell_angle_gamma                103.455(2)
_cell_formula_units_Z            1
_cell_length_a                   6.2202(7)
_cell_length_b                   9.4160(11)
_cell_length_c                   10.3386(18)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.44
_cell_volume                     517.27(12)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2756
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0226
_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)+(0.0326P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                2224
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1663.cff
_cod_data_source_block           wly
_cod_original_sg_symbol_H-M      P1
_cod_database_code               8101879
loop_
_symmetry_equiv_pos_as_xyz
'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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48626(2) 0.39516(2) 0.06843(2) 0.02947(11) Uani 1 1 a d . . .
S1 S 0.55794(13) 0.41681(9) 0.39108(8) 0.03264(18) Uani 1 1 a d . . .
O1 O 0.2452(4) 0.4950(3) 0.0810(3) 0.0342(6) Uani 1 1 a d . . .
O2 O 0.2089(4) 0.7070(3) 0.2397(3) 0.0490(7) Uani 1 1 a d . . .
O3 O 0.7547(5) 0.6739(3) 0.1401(3) 0.0400(6) Uani 1 1 a d . . .
H3 H 0.866(8) 0.663(5) 0.158(4) 0.036(11) Uiso 1 1 a d . . .
O4 O 0.3397(4) 0.4192(3) 0.4150(3) 0.0447(6) Uani 1 1 a d . . .
O5 O 0.5848(5) 0.2621(3) 0.3430(3) 0.0469(6) Uani 1 1 a d . . .
N1 N 0.6098(5) 0.4957(3) 0.2842(3) 0.0310(6) Uani 1 1 a d . . .
N2 N 0.3530(6) 0.3026(3) -0.1530(3) 0.0317(7) Uani 1 1 a d . . .
N3 N 0.6928(5) 0.2628(3) 0.0318(3) 0.0333(7) Uani 1 1 a d . . .
C1 C 0.3177(6) 0.6141(4) 0.2039(4) 0.0315(7) Uani 1 1 a d . . .
C2 C 0.5646(5) 0.6484(3) 0.3113(3) 0.0301(6) Uani 1 1 a d . . .
H2 H 0.5756 0.6995 0.4132 0.036 Uiso 1 1 a calc R . .
C3 C 0.7497(6) 0.7566(4) 0.2810(4) 0.0366(7) Uani 1 1 a d . . .
H3A H 0.7120 0.8519 0.2848 0.044 Uiso 1 1 a calc R . .
H3B H 0.9050 0.7901 0.3561 0.044 Uiso 1 1 a calc R . .
C4 C 0.7910(6) 0.5432(4) 0.5643(4) 0.0316(7) Uani 1 1 a d . . .
C5 C 1.0201(6) 0.6120(4) 0.5717(4) 0.0410(8) Uani 1 1 a d . . .
H5 H 1.0519 0.5946 0.4859 0.049 Uiso 1 1 a calc R . .
C6 C 1.2006(6) 0.7067(4) 0.7081(4) 0.0428(8) Uani 1 1 a d . . .
H6 H 1.3534 0.7525 0.7125 0.051 Uiso 1 1 a calc R . .
C7 C 1.1585(6) 0.7346(4) 0.8380(4) 0.0396(8) Uani 1 1 a d . . .
C8 C 0.9296(7) 0.6633(4) 0.8288(4) 0.0420(8) Uani 1 1 a d . . .
H8 H 0.8988 0.6784 0.9147 0.050 Uiso 1 1 a calc R . .
C9 C 0.7468(6) 0.5703(4) 0.6938(4) 0.0378(7) Uani 1 1 a d . . .
H9 H 0.5938 0.5257 0.6896 0.045 Uiso 1 1 a calc R . .
C10 C 1.3609(8) 0.8384(5) 0.9858(4) 0.0563(11) Uani 1 1 a d . . .
H10A H 1.4754 0.7864 0.9996 0.084 Uiso 1 1 a calc R . .
H10B H 1.2992 0.8533 1.0634 0.084 Uiso 1 1 a calc R . .
H10C H 1.4358 0.9408 0.9877 0.084 Uiso 1 1 a calc R . .
C11 C 0.1818(6) 0.3264(4) -0.2421(4) 0.0397(8) Uani 1 1 a d . . .
H11 H 0.1057 0.3927 -0.2009 0.048 Uiso 1 1 a calc R . .
C12 C 0.1118(7) 0.2559(4) -0.3949(4) 0.0435(9) Uani 1 1 a d . . .
H12 H -0.0074 0.2762 -0.4540 0.052 Uiso 1 1 a calc R . .
C13 C 0.2213(7) 0.1560(4) -0.4574(4) 0.0457(9) Uani 1 1 a d . . .
H13 H 0.1766 0.1082 -0.5592 0.055 Uiso 1 1 a calc R . .
C14 C 0.4011(7) 0.1267(4) -0.3665(4) 0.0378(7) Uani 1 1 a d . . .
C15 C 0.5264(8) 0.0247(4) -0.4200(4) 0.0496(9) Uani 1 1 a d . . .
H15 H 0.4880 -0.0280 -0.5209 0.059 Uiso 1 1 a calc R . .
C16 C 0.7012(7) 0.0045(4) -0.3243(4) 0.0490(9) Uani 1 1 a d . . .
H16 H 0.7807 -0.0618 -0.3611 0.059 Uiso 1 1 a calc R . .
C17 C 0.7651(6) 0.0828(4) -0.1688(4) 0.0367(8) Uani 1 1 a d . . .
C18 C 0.9448(7) 0.0683(4) -0.0631(4) 0.0439(9) Uani 1 1 a d . . .
H18 H 1.0305 0.0037 -0.0933 0.053 Uiso 1 1 a calc R . .
C19 C 0.9925(6) 0.1485(4) 0.0822(4) 0.0426(8) Uani 1 1 a d . . .
H19 H 1.1100 0.1381 0.1517 0.051 Uiso 1 1 a calc R . .
C20 C 0.8651(6) 0.2475(4) 0.1283(4) 0.0379(7) Uani 1 1 a d . . .
H20 H 0.9018 0.3036 0.2285 0.046 Uiso 1 1 a calc R . .
C21 C 0.6460(6) 0.1822(4) -0.1138(4) 0.0304(7) Uani 1 1 a d . . .
C22 C 0.4604(6) 0.2044(4) -0.2148(3) 0.0312(7) Uani 1 1 a 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
O1 Cu1 N1 85.40(11) . . ?
O1 Cu1 N3 171.31(11) . . ?
N1 Cu1 N3 100.81(12) . . ?
O1 Cu1 N2 91.73(11) . . ?
N1 Cu1 N2 176.67(15) . . ?
N3 Cu1 N2 82.22(12) . . ?
O1 Cu1 O3 84.10(9) . . ?
N1 Cu1 O3 74.52(10) . . ?
N3 Cu1 O3 103.33(11) . . ?
N2 Cu1 O3 103.54(10) . . ?
O5 S1 O4 115.85(17) . . ?
O5 S1 N1 108.33(16) . . ?
O4 S1 N1 113.93(16) . . ?
O5 S1 C4 107.61(16) . . ?
O4 S1 C4 105.76(15) . . ?
N1 S1 C4 104.53(16) . . ?
C1 O1 Cu1 110.7(2) . . ?
C3 O3 Cu1 101.58(18) . . ?
C3 O3 H3 103(3) . . ?
Cu1 O3 H3 99(3) . . ?
C2 N1 S1 114.2(2) . . ?
C2 N1 Cu1 100.8(2) . . ?
S1 N1 Cu1 127.53(17) . . ?
C11 N2 C22 117.9(3) . . ?
C11 N2 Cu1 129.3(2) . . ?
C22 N2 Cu1 112.8(2) . . ?
C20 N3 C21 118.0(3) . . ?
C20 N3 Cu1 129.3(2) . . ?
C21 N3 Cu1 112.6(2) . . ?
O2 C1 O1 125.2(3) . . ?
O2 C1 C2 118.8(3) . . ?
O1 C1 C2 115.9(3) . . ?
N1 C2 C3 107.6(3) . . ?
N1 C2 C1 108.9(2) . . ?
C3 C2 C1 108.9(3) . . ?
N1 C2 H2 110.4 . . ?
C3 C2 H2 110.4 . . ?
C1 C2 H2 110.4 . . ?
O3 C3 C2 110.2(2) . . ?
O3 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
O3 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C9 C4 C5 119.4(3) . . ?
C9 C4 S1 120.1(3) . . ?
C5 C4 S1 120.4(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 C10 120.2(4) . . ?
C8 C7 C10 121.6(4) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C4 120.2(3) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 122.7(3) . . ?
N2 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C22 C14 C13 116.8(3) . . ?
C22 C14 C15 119.0(3) . . ?
C13 C14 C15 124.2(3) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C21 C17 C18 116.2(3) . . ?
C21 C17 C16 119.2(3) . . ?
C18 C17 C16 124.6(3) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N3 C20 C19 121.5(3) . . ?
N3 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N3 C21 C17 124.1(3) . . ?
N3 C21 C22 116.3(3) . . ?
C17 C21 C22 119.6(3) . . ?
N2 C22 C14 123.7(3) . . ?
N2 C22 C21 116.1(3) . . ?
C14 C22 C21 120.2(3) . . ?
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 O1 1.956(2) . ?
Cu1 N1 1.960(3) . ?
Cu1 N3 2.009(3) . ?
Cu1 N2 2.012(3) . ?
Cu1 O3 2.502(3) . ?
S1 O5 1.441(2) . ?
S1 O4 1.446(3) . ?
S1 N1 1.579(3) . ?
S1 C4 1.779(3) . ?
O1 C1 1.267(4) . ?
O2 C1 1.247(4) . ?
O3 C3 1.421(4) . ?
O3 H3 0.71(4) . ?
N1 C2 1.480(4) . ?
N2 C11 1.329(5) . ?
N2 C22 1.354(4) . ?
N3 C20 1.332(5) . ?
N3 C21 1.358(4) . ?
C1 C2 1.529(5) . ?
C2 C3 1.521(5) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.390(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(5) . ?
C7 C10 1.522(5) . ?
C8 C9 1.383(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.406(5) . ?
C13 H13 0.9300 . ?
C14 C22 1.396(4) . ?
C14 C15 1.435(5) . ?
C15 C16 1.362(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.428(5) . ?
C16 H16 0.9300 . ?
C17 C21 1.393(5) . ?
C17 C18 1.412(5) . ?
C18 C19 1.354(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.447(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O2 0.71(4) 1.96(5) 2.645(4) 162(4) 1_655
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
N1 Cu1 O1 C1 22.5(2) . . . . ?
N3 Cu1 O1 C1 158.5(8) . . . . ?
N2 Cu1 O1 C1 -155.8(2) . . . . ?
O3 Cu1 O1 C1 -52.4(2) . . . . ?
O1 Cu1 O3 C3 61.8(2) . . . . ?
N1 Cu1 O3 C3 -25.0(2) . . . . ?
N3 Cu1 O3 C3 -122.7(2) . . . . ?
N2 Cu1 O3 C3 152.2(2) . . . . ?
O5 S1 N1 C2 174.0(2) . . . . ?
O4 S1 N1 C2 43.5(3) . . . . ?
C4 S1 N1 C2 -71.5(3) . . . . ?
O5 S1 N1 Cu1 46.9(3) . . . . ?
O4 S1 N1 Cu1 -83.6(2) . . . . ?
C4 S1 N1 Cu1 161.4(2) . . . . ?
O1 Cu1 N1 C2 -35.7(2) . . . . ?
N3 Cu1 N1 C2 150.4(2) . . . . ?
N2 Cu1 N1 C2 -5(3) . . . . ?
O3 Cu1 N1 C2 49.4(2) . . . . ?
O1 Cu1 N1 S1 96.5(2) . . . . ?
N3 Cu1 N1 S1 -77.3(2) . . . . ?
N2 Cu1 N1 S1 127(3) . . . . ?
O3 Cu1 N1 S1 -178.3(3) . . . . ?
O1 Cu1 N2 C11 6.6(3) . . . . ?
N1 Cu1 N2 C11 -24(3) . . . . ?
N3 Cu1 N2 C11 -179.7(3) . . . . ?
O3 Cu1 N2 C11 -77.8(3) . . . . ?
O1 Cu1 N2 C22 -174.3(2) . . . . ?
N1 Cu1 N2 C22 155(3) . . . . ?
N3 Cu1 N2 C22 -0.5(2) . . . . ?
O3 Cu1 N2 C22 101.4(2) . . . . ?
O1 Cu1 N3 C20 -134.8(8) . . . . ?
N1 Cu1 N3 C20 0.4(3) . . . . ?
N2 Cu1 N3 C20 179.0(3) . . . . ?
O3 Cu1 N3 C20 76.8(3) . . . . ?
O1 Cu1 N3 C21 46.6(10) . . . . ?
N1 Cu1 N3 C21 -178.3(2) . . . . ?
N2 Cu1 N3 C21 0.4(2) . . . . ?
O3 Cu1 N3 C21 -101.8(2) . . . . ?
Cu1 O1 C1 O2 175.2(3) . . . . ?
Cu1 O1 C1 C2 -1.4(4) . . . . ?
S1 N1 C2 C3 144.8(2) . . . . ?
Cu1 N1 C2 C3 -75.2(2) . . . . ?
S1 N1 C2 C1 -97.3(3) . . . . ?
Cu1 N1 C2 C1 42.6(3) . . . . ?
O2 C1 C2 N1 153.6(3) . . . . ?
O1 C1 C2 N1 -29.6(4) . . . . ?
O2 C1 C2 C3 -89.3(4) . . . . ?
O1 C1 C2 C3 87.5(3) . . . . ?
Cu1 O3 C3 C2 -7.9(3) . . . . ?
N1 C2 C3 O3 51.6(3) . . . . ?
C1 C2 C3 O3 -66.4(3) . . . . ?
O5 S1 C4 C9 -100.2(3) . . . . ?
O4 S1 C4 C9 24.1(3) . . . . ?
N1 S1 C4 C9 144.7(3) . . . . ?
O5 S1 C4 C5 77.9(3) . . . . ?
O4 S1 C4 C5 -157.7(3) . . . . ?
N1 S1 C4 C5 -37.1(3) . . . . ?
C9 C4 C5 C6 -0.1(5) . . . . ?
S1 C4 C5 C6 -178.3(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 0.8(5) . . . . ?
C5 C6 C7 C10 179.7(3) . . . . ?
C6 C7 C8 C9 -1.7(5) . . . . ?
C10 C7 C8 C9 179.5(3) . . . . ?
C7 C8 C9 C4 1.6(5) . . . . ?
C5 C4 C9 C8 -0.7(5) . . . . ?
S1 C4 C9 C8 177.4(3) . . . . ?
C22 N2 C11 C12 -0.7(5) . . . . ?
Cu1 N2 C11 C12 178.5(3) . . . . ?
N2 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C22 -0.8(5) . . . . ?
C12 C13 C14 C15 180.0(3) . . . . ?
C22 C14 C15 C16 -0.2(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C16 C17 C21 -0.1(5) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C21 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C19 179.6(4) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C21 N3 C20 C19 -1.3(5) . . . . ?
Cu1 N3 C20 C19 -179.9(3) . . . . ?
C18 C19 C20 N3 1.3(5) . . . . ?
C20 N3 C21 C17 0.8(5) . . . . ?
Cu1 N3 C21 C17 179.6(2) . . . . ?
C20 N3 C21 C22 -178.9(3) . . . . ?
Cu1 N3 C21 C22 -0.1(4) . . . . ?
C18 C17 C21 N3 -0.2(5) . . . . ?
C16 C17 C21 N3 -179.8(3) . . . . ?
C18 C17 C21 C22 179.6(3) . . . . ?
C16 C17 C21 C22 0.0(5) . . . . ?
C11 N2 C22 C14 -0.2(5) . . . . ?
Cu1 N2 C22 C14 -179.5(3) . . . . ?
C11 N2 C22 C21 179.9(3) . . . . ?
Cu1 N2 C22 C21 0.6(3) . . . . ?
C13 C14 C22 N2 0.9(5) . . . . ?
C15 C14 C22 N2 -179.8(3) . . . . ?
C13 C14 C22 C21 -179.1(3) . . . . ?
C15 C14 C22 C21 0.1(5) . . . . ?
N3 C21 C22 N2 -0.3(4) . . . . ?
C17 C21 C22 N2 179.9(3) . . . . ?
N3 C21 C22 C14 179.7(3) . . . . ?
C17 C21 C22 C14 0.0(5) . . . . ?
