#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311067.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_4311067
loop_
_publ_author_name
'Eric C. Brown'
'Nermeen W. Aboelella'
'Anne M. Reynolds'
'Gabriel Aullón'
'Santiago Alvarez'
'William B. Tolman'
_publ_section_title
;
 A New Class of (μ-η2:η2-Disulfido)dicopper Complexes: Synthesis,
 Characterization, and Disulfido Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3335
_journal_page_last               3337
_journal_paper_doi               10.1021/ic049811k
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'Nermeen Aboelella'
_chemical_formula_moiety         'C50 H66 Cu2 N4 S2'
_chemical_formula_sum            'C50 H66 Cu2 N4 S2'
_chemical_formula_weight         914.27
_chemical_name_common            01182
_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                 108.8310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7185(9)
_cell_length_b                   11.9484(8)
_cell_length_c                   15.2081(10)
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.055
_cell_measurement_theta_min      4.633
_cell_volume                     2359.4(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4170
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.830925
_exptl_absorpt_correction_T_min  0.694794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+1.6011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                3749
_reflns_number_total             4170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049811ksi20040213_045832_4.cif
_cod_data_source_block           01182
_cod_database_code               4311067
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 0.366164(19) 0.54689(2) 0.426575(17) 0.02200(11) Uani 1 1 d . . .
S1 S 0.52986(4) 0.52393(5) 0.44365(4) 0.02814(15) Uani 1 1 d . . .
N1 N 0.24029(14) 0.54507(15) 0.45447(13) 0.0227(4) Uani 1 1 d . . .
N2 N 0.31780(14) 0.61194(16) 0.30545(12) 0.0247(4) Uani 1 1 d . . .
C1 C 0.05325(18) 0.5653(2) 0.41685(17) 0.0318(5) Uani 1 1 d . . .
H1A H 0.0695 0.5390 0.4810 0.048 Uiso 1 1 calc R . .
H1B H 0.0043 0.5137 0.3750 0.048 Uiso 1 1 calc R . .
H1C H 0.0227 0.6402 0.4112 0.048 Uiso 1 1 calc R . .
C2 C 0.15088(17) 0.57000(18) 0.39109(15) 0.0242(5) Uani 1 1 d . . .
C3 C 0.14054(17) 0.6056(2) 0.30060(15) 0.0270(5) Uani 1 1 d . . .
H3A H 0.0719 0.6141 0.2600 0.032 Uiso 1 1 calc R . .
C4 C 0.21821(17) 0.6301(2) 0.26254(15) 0.0273(5) Uani 1 1 d . . .
C5 C 0.18453(19) 0.6843(2) 0.16776(17) 0.0396(6) Uani 1 1 d . . .
H5A H 0.2449 0.6977 0.1481 0.059 Uiso 1 1 calc R . .
H5B H 0.1504 0.7556 0.1707 0.059 Uiso 1 1 calc R . .
H5C H 0.1364 0.6346 0.1230 0.059 Uiso 1 1 calc R . .
C6 C 0.24220(16) 0.52393(18) 0.54809(15) 0.0226(5) Uani 1 1 d . . .
C7 C 0.23445(16) 0.41304(19) 0.57671(15) 0.0243(5) Uani 1 1 d . . .
C8 C 0.23735(18) 0.3955(2) 0.66804(15) 0.0288(5) Uani 1 1 d . . .
H8A H 0.2315 0.3215 0.6885 0.035 Uiso 1 1 calc R . .
C9 C 0.24858(19) 0.4833(2) 0.72967(16) 0.0322(5) Uani 1 1 d . . .
H9A H 0.2498 0.4696 0.7915 0.039 Uiso 1 1 calc R . .
C10 C 0.25796(18) 0.5909(2) 0.70092(16) 0.0313(5) Uani 1 1 d . . .
H10A H 0.2660 0.6510 0.7436 0.038 Uiso 1 1 calc R . .
C11 C 0.25594(16) 0.61352(19) 0.61035(15) 0.0260(5) Uani 1 1 d . . .
C12 C 0.2246(2) 0.31770(19) 0.50932(16) 0.0312(5) Uani 1 1 d . . .
H12A H 0.2848 0.3197 0.4869 0.037 Uiso 1 1 calc R . .
H12B H 0.1623 0.3304 0.4550 0.037 Uiso 1 1 calc R . .
C13 C 0.2176(2) 0.2014(2) 0.54733(18) 0.0427(6) Uani 1 1 d . . .
H13A H 0.2112 0.1458 0.4985 0.064 Uiso 1 1 calc R . .
H13B H 0.1572 0.1973 0.5682 0.064 Uiso 1 1 calc R . .
H13C H 0.2799 0.1863 0.5998 0.064 Uiso 1 1 calc R . .
C14 C 0.2700(2) 0.7325(2) 0.58311(18) 0.0347(5) Uani 1 1 d . . .
H14A H 0.2184 0.7810 0.5971 0.042 Uiso 1 1 calc R . .
H14B H 0.2577 0.7358 0.5153 0.042 Uiso 1 1 calc R . .
C15 C 0.3774(2) 0.7771(3) 0.6340(3) 0.0580(8) Uani 1 1 d . . .
H15A H 0.3834 0.8540 0.6139 0.087 Uiso 1 1 calc R . .
H15B H 0.4288 0.7299 0.6199 0.087 Uiso 1 1 calc R . .
H15C H 0.3893 0.7763 0.7011 0.087 Uiso 1 1 calc R . .
C16 C 0.39055(16) 0.65483(19) 0.26316(14) 0.0248(5) Uani 1 1 d . . .
C17 C 0.42730(17) 0.5850(2) 0.20717(15) 0.0285(5) Uani 1 1 d . . .
C18 C 0.49687(18) 0.6296(2) 0.16672(16) 0.0335(5) Uani 1 1 d . . .
H18A H 0.5228 0.5836 0.1284 0.040 Uiso 1 1 calc R . .
C19 C 0.52849(18) 0.7400(2) 0.18181(17) 0.0347(6) Uani 1 1 d . . .
H19A H 0.5747 0.7697 0.1528 0.042 Uiso 1 1 calc R . .
C20 C 0.49312(18) 0.8067(2) 0.23870(17) 0.0339(5) Uani 1 1 d . . .
H20A H 0.5165 0.8819 0.2497 0.041 Uiso 1 1 calc R . .
C21 C 0.42348(18) 0.7659(2) 0.28054(16) 0.0295(5) Uani 1 1 d . . .
C22 C 0.3903(2) 0.4654(2) 0.18995(19) 0.0399(6) Uani 1 1 d . . .
H22A H 0.3145 0.4664 0.1607 0.048 Uiso 1 1 calc R . .
H22B H 0.4053 0.4276 0.2508 0.048 Uiso 1 1 calc R . .
C23 C 0.4355(3) 0.3954(3) 0.1298(2) 0.0586(8) Uani 1 1 d . . .
H23A H 0.4064 0.3198 0.1237 0.088 Uiso 1 1 calc R . .
H23B H 0.5104 0.3913 0.1586 0.088 Uiso 1 1 calc R . .
H23C H 0.4190 0.4297 0.0682 0.088 Uiso 1 1 calc R . .
C24 C 0.3882(2) 0.8415(2) 0.3440(2) 0.0437(7) Uani 1 1 d . . .
H24A H 0.3670 0.9145 0.3130 0.052 Uiso 1 1 calc R . .
H24B H 0.3275 0.8077 0.3553 0.052 Uiso 1 1 calc R . .
C25 C 0.4711(4) 0.8601(4) 0.4354(3) 0.0928(14) Uani 1 1 d . . .
H25A H 0.4452 0.9098 0.4741 0.139 Uiso 1 1 calc R . .
H25B H 0.5311 0.8946 0.4246 0.139 Uiso 1 1 calc R . .
H25C H 0.4911 0.7882 0.4671 0.139 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 0.0033 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'
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
N1 Cu1 N2 99.30(8) . . ?
N1 Cu1 S1 159.82(6) . . ?
N2 Cu1 S1 100.88(6) . . ?
N1 Cu1 S1 99.66(6) . 3_666 ?
N2 Cu1 S1 161.01(6) . 3_666 ?
S1 Cu1 S1 60.16(3) . 3_666 ?
Cu1 S1 Cu1 119.84(3) . 3_666 ?
Cu1 S1 S1 60.02(3) . 3_666 ?
Cu1 S1 S1 59.82(3) 3_666 3_666 ?
C2 N1 C6 118.43(18) . . ?
C2 N1 Cu1 121.82(15) . . ?
C6 N1 Cu1 119.60(14) . . ?
C4 N2 C16 118.17(18) . . ?
C4 N2 Cu1 121.50(15) . . ?
C16 N2 Cu1 119.93(13) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.9(2) . . ?
N1 C2 C1 119.5(2) . . ?
C3 C2 C1 116.6(2) . . ?
C4 C3 C2 128.3(2) . . ?
C4 C3 H3A 115.8 . . ?
C2 C3 H3A 115.8 . . ?
N2 C4 C3 124.2(2) . . ?
N2 C4 C5 119.2(2) . . ?
C3 C4 C5 116.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.12(19) . . ?
C11 C6 N1 119.37(19) . . ?
C7 C6 N1 119.46(19) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 122.1(2) . . ?
C6 C7 C12 119.95(19) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C6 118.3(2) . . ?
C10 C11 C14 119.3(2) . . ?
C6 C11 C14 122.4(2) . . ?
C7 C12 C13 115.76(19) . . ?
C7 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C7 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C15 112.2(2) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 121.6(2) . . ?
C17 C16 N2 119.8(2) . . ?
C21 C16 N2 118.7(2) . . ?
C16 C17 C18 118.2(2) . . ?
C16 C17 C22 120.2(2) . . ?
C18 C17 C22 121.6(2) . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 118.2(2) . . ?
C20 C21 C24 119.3(2) . . ?
C16 C21 C24 122.5(2) . . ?
C17 C22 C23 116.6(2) . . ?
C17 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C17 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C21 112.2(3) . . ?
C25 C24 H24A 109.2 . . ?
C21 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C21 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 N1 1.9065(18) . ?
Cu1 N2 1.9101(18) . ?
Cu1 S1 2.1930(6) . ?
Cu1 S1 2.1974(6) 3_666 ?
S1 Cu1 2.1974(6) 3_666 ?
S1 S1 2.2007(11) 3_666 ?
N1 C2 1.326(3) . ?
N1 C6 1.438(3) . ?
N2 C4 1.328(3) . ?
N2 C16 1.445(3) . ?
C1 C2 1.513(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.403(3) . ?
C3 C4 1.398(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.510(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.401(3) . ?
C6 C7 1.409(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.509(3) . ?
C8 C9 1.382(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10A 0.9500 . ?
C11 C14 1.511(3) . ?
C12 C13 1.520(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.512(4) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(3) . ?
C20 H20A 0.9500 . ?
C21 C24 1.511(3) . ?
C22 C23 1.512(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.501(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 S1 Cu1 -0.07(18) . . . 3_666 ?
N2 Cu1 S1 Cu1 178.87(6) . . . 3_666 ?
S1 Cu1 S1 Cu1 0.0 3_666 . . 3_666 ?
N1 Cu1 S1 S1 -0.07(18) . . . 3_666 ?
N2 Cu1 S1 S1 178.87(6) . . . 3_666 ?
N2 Cu1 N1 C2 8.49(18) . . . . ?
S1 Cu1 N1 C2 -172.57(13) . . . . ?
S1 Cu1 N1 C2 -172.63(16) 3_666 . . . ?
N2 Cu1 N1 C6 -167.05(16) . . . . ?
S1 Cu1 N1 C6 11.9(3) . . . . ?
S1 Cu1 N1 C6 11.84(16) 3_666 . . . ?
N1 Cu1 N2 C4 -7.06(19) . . . . ?
S1 Cu1 N2 C4 173.31(17) . . . . ?
S1 Cu1 N2 C4 176.33(14) 3_666 . . . ?
N1 Cu1 N2 C16 165.49(16) . . . . ?
S1 Cu1 N2 C16 -14.14(17) . . . . ?
S1 Cu1 N2 C16 -11.1(3) 3_666 . . . ?
C6 N1 C2 C3 171.9(2) . . . . ?
Cu1 N1 C2 C3 -3.7(3) . . . . ?
C6 N1 C2 C1 -5.4(3) . . . . ?
Cu1 N1 C2 C1 179.00(16) . . . . ?
N1 C2 C3 C4 -5.7(4) . . . . ?
C1 C2 C3 C4 171.7(2) . . . . ?
C16 N2 C4 C3 -171.9(2) . . . . ?
Cu1 N2 C4 C3 0.7(3) . . . . ?
C16 N2 C4 C5 5.9(3) . . . . ?
Cu1 N2 C4 C5 178.57(18) . . . . ?
C2 C3 C4 N2 7.4(4) . . . . ?
C2 C3 C4 C5 -170.5(2) . . . . ?
C2 N1 C6 C11 -88.3(2) . . . . ?
Cu1 N1 C6 C11 87.4(2) . . . . ?
C2 N1 C6 C7 94.3(2) . . . . ?
Cu1 N1 C6 C7 -90.0(2) . . . . ?
C11 C6 C7 C8 2.2(3) . . . . ?
N1 C6 C7 C8 179.52(19) . . . . ?
C11 C6 C7 C12 -177.2(2) . . . . ?
N1 C6 C7 C12 0.2(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C12 C7 C8 C9 178.6(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C6 1.1(3) . . . . ?
C9 C10 C11 C14 -178.0(2) . . . . ?
C7 C6 C11 C10 -2.4(3) . . . . ?
N1 C6 C11 C10 -179.7(2) . . . . ?
C7 C6 C11 C14 176.8(2) . . . . ?
N1 C6 C11 C14 -0.6(3) . . . . ?
C8 C7 C12 C13 0.2(3) . . . . ?
C6 C7 C12 C13 179.5(2) . . . . ?
C10 C11 C14 C15 66.1(3) . . . . ?
C6 C11 C14 C15 -113.0(3) . . . . ?
C4 N2 C16 C17 -96.0(3) . . . . ?
Cu1 N2 C16 C17 91.2(2) . . . . ?
C4 N2 C16 C21 84.8(3) . . . . ?
Cu1 N2 C16 C21 -88.0(2) . . . . ?
C21 C16 C17 C18 -1.4(3) . . . . ?
N2 C16 C17 C18 179.4(2) . . . . ?
C21 C16 C17 C22 179.9(2) . . . . ?
N2 C16 C17 C22 0.7(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C22 C17 C18 C19 178.8(2) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C19 C20 C21 C24 178.8(2) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
N2 C16 C21 C20 -179.5(2) . . . . ?
C17 C16 C21 C24 -177.4(2) . . . . ?
N2 C16 C21 C24 1.8(3) . . . . ?
C16 C17 C22 C23 -179.0(2) . . . . ?
C18 C17 C22 C23 2.3(4) . . . . ?
C20 C21 C24 C25 -72.7(4) . . . . ?
C16 C21 C24 C25 106.0(3) . . . . ?
