#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229934
loop_
_publ_author_name
'Pérez, Hiram'
'da Silva, Cecilia C. P.'
'Plutín, Ana M.'
'de Simone, Carlos A.'
'Ellena, Javier'
_publ_section_title
;
 cis-Bis[1,1-dibenzyl-3-(furan-2-ylcarbonyl)thioureato-κ²O,S]copper(II)
;
_journal_coeditor_code           BT5517
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m621
_journal_paper_doi               10.1107/S160053681101422X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C20 H17 N2 O2 S)2]'
_chemical_formula_moiety         'C40 H34 Cu N4 O4 S2'
_chemical_formula_sum            'C40 H34 Cu N4 O4 S2'
_chemical_formula_weight         762.37
_chemical_name_systematic
;
cis-Bis[1,1-dibenzyl-3-(furan-2-ylcarbonyl)thioureato-
κ²O,S]copper(II)
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.7480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8390(3)
_cell_length_b                   10.8730(2)
_cell_length_c                   19.6200(3)
_cell_measurement_reflns_used    22283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.91
_cell_volume                     3649.79(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997); SORTAV (Blessing,
1987, 1989)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21982
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV (Blessing, 1987, 1989)
;
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.76
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0633P)²+1.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                6761
_reflns_number_total             7413
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5517.cif
_cod_data_source_block           I
_cod_original_cell_volume        3649.79(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229934
_cod_database_fobs_code          2229934
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.508045(16) 0.07839(3) 0.297423(16) 0.04477(11) Uani d . 1 . .
S S2 0.59888(4) 0.07792(6) 0.25262(4) 0.05644(19) Uani d . 1 . .
S S1 0.53343(5) 0.27665(7) 0.32023(5) 0.0707(2) Uani d . 1 . .
O O1 0.45058(10) 0.06749(15) 0.35857(10) 0.0493(4) Uani d . 1 . .
O O2 0.46288(11) -0.07565(18) 0.25155(12) 0.0641(5) Uani d . 1 . .
O O3 0.39877(11) -0.02783(16) 0.45314(11) 0.0570(4) Uani d . 1 . .
O O4 0.35836(12) -0.2514(2) 0.18813(13) 0.0763(6) Uani d . 1 . .
N N1 0.44597(11) 0.26752(17) 0.40284(11) 0.0424(4) Uani d . 1 . .
N N2 0.47257(11) 0.45499(18) 0.36697(11) 0.0429(4) Uani d . 1 . .
N N3 0.53966(11) -0.14815(18) 0.19153(11) 0.0447(4) Uani d . 1 . .
N N4 0.65912(11) -0.09441(17) 0.19891(11) 0.0425(4) Uani d . 1 . .
C C1 0.43832(12) 0.1451(2) 0.39995(12) 0.0395(5) Uani d . 1 . .
C C2 0.47889(13) 0.3315(2) 0.36579(13) 0.0420(5) Uani d . 1 . .
C C3 0.40694(13) 0.0971(2) 0.45135(13) 0.0415(5) Uani d . 1 . .
C C4 0.38350(16) 0.1503(3) 0.50008(15) 0.0574(7) Uani d . 1 . .
H H4 0.3837 0.234 0.51 0.069 Uiso calc R 1 . .
C C5 0.35819(19) 0.0537(3) 0.53378(17) 0.0668(8) Uani d . 1 . .
H H5 0.338 0.0618 0.5695 0.08 Uiso calc R 1 . .
C C6 0.36918(17) -0.0499(3) 0.50399(17) 0.0626(7) Uani d . 1 . .
H H6 0.358 -0.1279 0.5165 0.075 Uiso calc R 1 . .
C C7 0.43616(13) 0.5172(2) 0.41091(12) 0.0422(5) Uani d . 1 . .
H H7A 0.4716 0.58 0.4417 0.051 Uiso calc R 1 . .
H H7B 0.4291 0.4577 0.4444 0.051 Uiso calc R 1 . .
C C8 0.35843(13) 0.5760(2) 0.36437(12) 0.0414(5) Uani d . 1 . .
C C9 0.29283(14) 0.5045(3) 0.32657(14) 0.0545(6) Uani d . 1 . .
H H9 0.2976 0.4193 0.3272 0.065 Uiso calc R 1 . .
C C10 0.22047(16) 0.5575(3) 0.28797(17) 0.0673(8) Uani d . 1 . .
H H10 0.1768 0.5086 0.2627 0.081 Uiso calc R 1 . .
C C11 0.21354(17) 0.6836(3) 0.28721(16) 0.0685(8) Uani d . 1 . .
H H11 0.1648 0.72 0.2616 0.082 Uiso calc R 1 . .
C C12 0.27814(18) 0.7558(3) 0.32403(17) 0.0681(8) Uani d . 1 . .
H H12 0.2732 0.8409 0.3231 0.082 Uiso calc R 1 . .
C C13 0.35041(16) 0.7019(2) 0.36246(15) 0.0540(6) Uani d . 1 . .
H H13 0.3941 0.7512 0.3873 0.065 Uiso calc R 1 . .
C C14 0.50761(15) 0.5373(2) 0.33057(14) 0.0495(6) Uani d . 1 . .
H H14A 0.4777 0.6131 0.3175 0.059 Uiso calc R 1 . .
H H14B 0.5031 0.4993 0.2842 0.059 Uiso calc R 1 . .
C C15 0.59256(15) 0.5687(2) 0.37715(14) 0.0465(5) Uani d . 1 . .
C C16 0.63705(15) 0.5165(2) 0.44601(14) 0.0533(6) Uani d . 1 . .
H H16 0.615 0.4577 0.4658 0.064 Uiso calc R 1 . .
C C17 0.71447(18) 0.5511(3) 0.48607(18) 0.0709(8) Uani d . 1 . .
H H17 0.7439 0.516 0.5327 0.085 Uiso calc R 1 . .
C C18 0.7477(2) 0.6370(4) 0.4571(2) 0.0827(10) Uani d . 1 . .
H H18 0.7994 0.6608 0.4842 0.099 Uiso calc R 1 . .
C C19 0.7043(2) 0.6874(3) 0.3881(2) 0.0791(10) Uani d . 1 . .
H H19 0.727 0.7445 0.368 0.095 Uiso calc R 1 . .
C C20 0.62787(18) 0.6542(3) 0.34867(18) 0.0621(7) Uani d . 1 . .
H H20 0.599 0.6895 0.302 0.075 Uiso calc R 1 . .
C C21 0.47872(13) -0.1453(2) 0.20874(13) 0.0441(5) Uani d . 1 . .
C C22 0.59750(13) -0.0648(2) 0.21315(12) 0.0405(5) Uani d . 1 . .
C C23 0.42344(14) -0.2456(2) 0.17448(13) 0.0491(6) Uani d . 1 . .
C C24 0.42619(19) -0.3425(3) 0.13331(16) 0.0645(7) Uani d . 1 . .
H H24 0.4649 -0.3597 0.1169 0.077 Uiso calc R 1 . .
C C25 0.3587(2) -0.4131(3) 0.1198(2) 0.0890(11) Uani d . 1 . .
H H25 0.3443 -0.4861 0.0927 0.107 Uiso calc R 1 . .
C C26 0.3200(2) -0.3554(4) 0.1530(2) 0.0917(12) Uani d . 1 . .
H H26 0.2728 -0.3822 0.1524 0.11 Uiso calc R 1 . .
C C27 0.66466(15) -0.2122(2) 0.16429(13) 0.0476(6) Uani d . 1 . .
H H27A 0.628 -0.2702 0.1693 0.057 Uiso calc R 1 . .
H H27B 0.7168 -0.2456 0.191 0.057 Uiso calc R 1 . .
C C28 0.64762(15) -0.1988(2) 0.08239(14) 0.0484(6) Uani d . 1 . .
C C29 0.57841(18) -0.1499(3) 0.03292(17) 0.0744(9) Uani d . 1 . .
H H29 0.5418 -0.1239 0.0501 0.089 Uiso calc R 1 . .
C C30 0.5620(2) -0.1384(4) -0.04314(18) 0.0916(11) Uani d . 1 . .
H H30 0.5149 -0.104 -0.0762 0.11 Uiso calc R 1 . .
C C31 0.6151(2) -0.1776(4) -0.06883(19) 0.0873(11) Uani d . 1 . .
H H31 0.6042 -0.1704 -0.1195 0.105 Uiso calc R 1 . .
C C32 0.6840(2) -0.2271(3) -0.02047(19) 0.0816(10) Uani d . 1 . .
H H32 0.7201 -0.2543 -0.0381 0.098 Uiso calc R 1 . .
C C33 0.70071(19) -0.2372(3) 0.05522(17) 0.0648(7) Uani d . 1 . .
H H33 0.7483 -0.2703 0.0881 0.078 Uiso calc R 1 . .
C C34 0.72555(14) -0.0120(2) 0.21270(13) 0.0453(5) Uani d . 1 . .
H H34A 0.7097 0.0719 0.2159 0.054 Uiso calc R 1 . .
H H34B 0.7394 -0.0166 0.1704 0.054 Uiso calc R 1 . .
C C35 0.79670(14) -0.0422(2) 0.28359(14) 0.0452(5) Uani d . 1 . .
C C36 0.79724(17) -0.0283(3) 0.35352(16) 0.0621(7) Uani d . 1 . .
H H36 0.7525 -0.0007 0.3577 0.074 Uiso calc R 1 . .
C C37 0.8635(2) -0.0550(3) 0.41754(18) 0.0785(9) Uani d . 1 . .
H H37 0.8628 -0.0459 0.4644 0.094 Uiso calc R 1 . .
C C38 0.9302(2) -0.0947(3) 0.4126(2) 0.0787(9) Uani d . 1 . .
H H38 0.9748 -0.1119 0.4558 0.094 Uiso calc R 1 . .
C C39 0.93044(19) -0.1087(4) 0.3436(2) 0.0822(10) Uani d . 1 . .
H H39 0.9754 -0.136 0.3397 0.099 Uiso calc R 1 . .
C C40 0.86415(17) -0.0825(3) 0.27935(18) 0.0648(8) Uani d . 1 . .
H H40 0.865 -0.0922 0.2326 0.078 Uiso calc R 1 . .
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 0 '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 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu O1 . . 89.08(7) ?
O2 Cu S1 . . 163.52(7) ?
O1 Cu S1 . . 93.68(5) ?
O2 Cu S2 . . 94.35(5) ?
O1 Cu S2 . . 166.02(6) ?
S1 Cu S2 . . 86.86(2) ?
C22 S2 Cu . . 107.99(8) ?
C2 S1 Cu . . 108.45(8) ?
C1 O1 Cu . . 131.58(15) ?
C21 O2 Cu . . 130.97(16) ?
C6 O3 C3 . . 106.3(2) ?
C23 O4 C26 . . 105.7(2) ?
C2 N1 C1 . . 124.29(19) ?
C2 N2 C14 . . 122.62(19) ?
C2 N2 C7 . . 122.24(19) ?
C14 N2 C7 . . 114.91(19) ?
C21 N3 C22 . . 125.4(2) ?
C22 N4 C34 . . 124.03(19) ?
C22 N4 C27 . . 122.60(19) ?
C34 N4 C27 . . 113.32(18) ?
O1 C1 N1 . . 130.5(2) ?
O1 C1 C3 . . 116.3(2) ?
N1 C1 C3 . . 113.16(19) ?
N1 C2 N2 . . 116.5(2) ?
N1 C2 S1 . . 128.01(18) ?
N2 C2 S1 . . 115.40(17) ?
C4 C3 O3 . . 109.6(2) ?
C4 C3 C1 . . 133.4(2) ?
O3 C3 C1 . . 116.99(19) ?
C3 C4 C5 . . 106.7(2) ?
C3 C4 H4 . . 126.7 ?
C5 C4 H4 . . 126.7 ?
C6 C5 C4 . . 106.1(2) ?
C6 C5 H5 . . 126.9 ?
C4 C5 H5 . . 126.9 ?
C5 C6 O3 . . 111.3(2) ?
C5 C6 H6 . . 124.4 ?
O3 C6 H6 . . 124.4 ?
N2 C7 C8 . . 114.41(18) ?
N2 C7 H7A . . 108.7 ?
C8 C7 H7A . . 108.7 ?
N2 C7 H7B . . 108.7 ?
C8 C7 H7B . . 108.7 ?
H7A C7 H7B . . 107.6 ?
C13 C8 C9 . . 118.8(2) ?
C13 C8 C7 . . 120.5(2) ?
C9 C8 C7 . . 120.6(2) ?
C10 C9 C8 . . 121.0(3) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C11 C10 C9 . . 119.4(3) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C12 C11 C10 . . 120.3(3) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C13 . . 119.9(3) ?
C11 C12 H12 . . 120 ?
C13 C12 H12 . . 120 ?
C12 C13 C8 . . 120.6(3) ?
C12 C13 H13 . . 119.7 ?
C8 C13 H13 . . 119.7 ?
N2 C14 C15 . . 115.0(2) ?
N2 C14 H14A . . 108.5 ?
C15 C14 H14A . . 108.5 ?
N2 C14 H14B . . 108.5 ?
C15 C14 H14B . . 108.5 ?
H14A C14 H14B . . 107.5 ?
C16 C15 C20 . . 118.2(3) ?
C16 C15 C14 . . 123.7(2) ?
C20 C15 C14 . . 118.1(2) ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 120.2(3) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.6(3) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C18 C19 C20 . . 120.4(3) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C19 C20 C15 . . 121.1(3) ?
C19 C20 H20 . . 119.4 ?
C15 C20 H20 . . 119.4 ?
O2 C21 N3 . . 131.1(2) ?
O2 C21 C23 . . 115.7(2) ?
N3 C21 C23 . . 113.0(2) ?
N3 C22 N4 . . 115.52(19) ?
N3 C22 S2 . . 127.25(17) ?
N4 C22 S2 . . 117.15(17) ?
C24 C23 O4 . . 110.3(2) ?
C24 C23 C21 . . 131.5(2) ?
O4 C23 C21 . . 118.1(2) ?
C23 C24 C25 . . 106.4(3) ?
C23 C24 H24 . . 126.8 ?
C25 C24 H24 . . 126.8 ?
C26 C25 C24 . . 106.8(3) ?
C26 C25 H25 . . 126.6 ?
C24 C25 H25 . . 126.6 ?
C25 C26 O4 . . 110.9(3) ?
C25 C26 H26 . . 124.5 ?
O4 C26 H26 . . 124.5 ?
N4 C27 C28 . . 112.5(2) ?
N4 C27 H27A . . 109.1 ?
C28 C27 H27A . . 109.1 ?
N4 C27 H27B . . 109.1 ?
C28 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.8 ?
C29 C28 C33 . . 118.3(3) ?
C29 C28 C27 . . 120.6(2) ?
C33 C28 C27 . . 121.1(2) ?
C28 C29 C30 . . 120.8(3) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C31 C30 C29 . . 119.9(3) ?
C31 C30 H30 . . 120.1 ?
C29 C30 H30 . . 120.1 ?
C32 C31 C30 . . 120.0(3) ?
C32 C31 H31 . . 120 ?
C30 C31 H31 . . 120 ?
C31 C32 C33 . . 120.1(3) ?
C31 C32 H32 . . 120 ?
C33 C32 H32 . . 120 ?
C28 C33 C32 . . 120.9(3) ?
C28 C33 H33 . . 119.6 ?
C32 C33 H33 . . 119.6 ?
N4 C34 C35 . . 113.34(19) ?
N4 C34 H34A . . 108.9 ?
C35 C34 H34A . . 108.9 ?
N4 C34 H34B . . 108.9 ?
C35 C34 H34B . . 108.9 ?
H34A C34 H34B . . 107.7 ?
C40 C35 C36 . . 118.2(3) ?
C40 C35 C34 . . 119.9(2) ?
C36 C35 C34 . . 121.9(2) ?
C35 C36 C37 . . 120.7(3) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
C38 C37 C36 . . 120.5(3) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C39 C38 C37 . . 119.3(3) ?
C39 C38 H38 . . 120.3 ?
C37 C38 H38 . . 120.3 ?
C38 C39 C40 . . 120.3(3) ?
C38 C39 H39 . . 119.9 ?
C40 C39 H39 . . 119.9 ?
C35 C40 C39 . . 120.9(3) ?
C35 C40 H40 . . 119.5 ?
C39 C40 H40 . . 119.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O1 . 1.9269(16) .
Cu S1 . 2.2128(8) .
O1 C1 . 1.257(3) .
N1 C1 . 1.338(3) .
Cu O2 . 1.9230(18) .
Cu S2 . 2.2272(7) .
S1 C2 . 1.726(2) .
S2 C22 . 1.730(2) ?
O2 C21 . 1.256(3) ?
O3 C6 . 1.353(3) ?
O3 C3 . 1.369(3) ?
O4 C23 . 1.362(3) ?
O4 C26 . 1.364(4) ?
N1 C2 . 1.332(3) ?
N2 C2 . 1.349(3) .
N2 C14 . 1.463(3) ?
N2 C7 . 1.472(3) ?
N3 C21 . 1.326(3) ?
N3 C22 . 1.342(3) ?
N4 C22 . 1.342(3) ?
N4 C34 . 1.470(3) ?
N4 C27 . 1.474(3) ?
C1 C3 . 1.462(3) ?
C3 C4 . 1.341(3) ?
C4 C5 . 1.425(4) ?
C4 H4 . 0.93 ?
C5 C6 . 1.325(4) ?
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
C7 C8 . 1.506(3) ?
C7 H7A . 0.97 ?
C7 H7B . 0.97 ?
C8 C13 . 1.376(3) ?
C8 C9 . 1.384(3) ?
C9 C10 . 1.379(4) ?
C9 H9 . 0.93 ?
C10 C11 . 1.376(4) ?
C10 H10 . 0.93 ?
C11 C12 . 1.372(4) ?
C11 H11 . 0.93 ?
C12 C13 . 1.380(4) ?
C12 H12 . 0.93 ?
C13 H13 . 0.93 ?
C14 C15 . 1.513(4) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C16 . 1.379(4) ?
C15 C20 . 1.389(4) ?
C16 C17 . 1.388(4) ?
C16 H16 . 0.93 ?
C17 C18 . 1.373(5) ?
C17 H17 . 0.93 ?
C18 C19 . 1.369(5) ?
C18 H18 . 0.93 ?
C19 C20 . 1.367(5) ?
C19 H19 . 0.93 ?
C20 H20 . 0.93 ?
C21 C23 . 1.462(3) ?
C23 C24 . 1.342(4) ?
C24 C25 . 1.412(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.322(5) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C27 C28 . 1.508(3) ?
C27 H27A . 0.97 ?
C27 H27B . 0.97 ?
C28 C29 . 1.366(4) ?
C28 C33 . 1.380(4) ?
C29 C30 . 1.397(4) ?
C29 H29 . 0.93 ?
C30 C31 . 1.364(5) ?
C30 H30 . 0.93 ?
C31 C32 . 1.358(5) ?
C31 H31 . 0.93 ?
C32 C33 . 1.388(4) ?
C32 H32 . 0.93 ?
C33 H33 . 0.93 ?
C34 C35 . 1.509(3) ?
C34 H34A . 0.97 ?
C34 H34B . 0.97 ?
C35 C40 . 1.379(4) ?
C35 C36 . 1.376(3) ?
C36 C37 . 1.381(4) ?
C36 H36 . 0.93 ?
C37 C38 . 1.370(5) ?
C37 H37 . 0.93 ?
C38 C39 . 1.365(5) ?
C38 H38 . 0.93 ?
C39 C40 . 1.382(5) ?
C39 H39 . 0.93 ?
C40 H40 . 0.93 ?
loop_
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O2 Cu S2 C22 . . . . -9.59(11) ?
O1 Cu S2 C22 . . . . 94.2(2) ?
S1 Cu S2 C22 . . . . -173.12(9) ?
O2 Cu S1 C2 . . . . 89.5(2) ?
O1 Cu S1 C2 . . . . -9.81(11) ?
S2 Cu S1 C2 . . . . -175.82(9) ?
O2 Cu O1 C1 . . . . -168.3(2) ?
S1 Cu O1 C1 . . . . -4.5(2) ?
S2 Cu O1 C1 . . . . 87.3(3) ?
O1 Cu O2 C21 . . . . -169.5(3) ?
S1 Cu O2 C21 . . . . 90.5(3) ?
S2 Cu O2 C21 . . . . -3.1(3) ?
Cu O1 C1 N1 . . . . 16.9(4) ?
Cu O1 C1 C3 . . . . -166.58(16) ?
C2 N1 C1 O1 . . . . -8.8(4) ?
C2 N1 C1 C3 . . . . 174.5(2) ?
C1 N1 C2 N2 . . . . 171.5(2) ?
C1 N1 C2 S1 . . . . -12.3(3) ?
C14 N2 C2 N1 . . . . 178.3(2) ?
C7 N2 C2 N1 . . . . 4.1(3) ?
C14 N2 C2 S1 . . . . 1.6(3) ?
C7 N2 C2 S1 . . . . -172.62(16) ?
Cu S1 C2 N1 . . . . 19.6(2) ?
Cu S1 C2 N2 . . . . -164.11(15) ?
C6 O3 C3 C4 . . . . 0.4(3) ?
C6 O3 C3 C1 . . . . 180.0(2) ?
O1 C1 C3 C4 . . . . -176.3(3) ?
N1 C1 C3 C4 . . . . 0.8(4) ?
O1 C1 C3 O3 . . . . 4.2(3) ?
N1 C1 C3 O3 . . . . -178.7(2) ?
O3 C3 C4 C5 . . . . -0.8(3) ?
C1 C3 C4 C5 . . . . 179.7(3) ?
C3 C4 C5 C6 . . . . 0.9(3) ?
C4 C5 C6 O3 . . . . -0.7(4) ?
C3 O3 C6 C5 . . . . 0.2(3) ?
C2 N2 C7 C8 . . . . -109.9(2) ?
C14 N2 C7 C8 . . . . 75.5(3) ?
N2 C7 C8 C13 . . . . -112.8(3) ?
N2 C7 C8 C9 . . . . 71.2(3) ?
C13 C8 C9 C10 . . . . -0.4(4) ?
C7 C8 C9 C10 . . . . 175.6(2) ?
C8 C9 C10 C11 . . . . -0.1(4) ?
C9 C10 C11 C12 . . . . 0.5(5) ?
C10 C11 C12 C13 . . . . -0.4(5) ?
C11 C12 C13 C8 . . . . -0.1(4) ?
C9 C8 C13 C12 . . . . 0.5(4) ?
C7 C8 C13 C12 . . . . -175.5(2) ?
C2 N2 C14 C15 . . . . -84.6(3) ?
C7 N2 C14 C15 . . . . 89.9(2) ?
N2 C14 C15 C16 . . . . 5.7(3) ?
N2 C14 C15 C20 . . . . -174.8(2) ?
C20 C15 C16 C17 . . . . 1.4(4) ?
C14 C15 C16 C17 . . . . -179.1(2) ?
C15 C16 C17 C18 . . . . -0.6(4) ?
C16 C17 C18 C19 . . . . -0.7(5) ?
C17 C18 C19 C20 . . . . 1.1(5) ?
C18 C19 C20 C15 . . . . -0.3(5) ?
C16 C15 C20 C19 . . . . -0.9(4) ?
C14 C15 C20 C19 . . . . 179.6(3) ?
Cu O2 C21 N3 . . . . 13.8(4) ?
Cu O2 C21 C23 . . . . -170.15(19) ?
C22 N3 C21 O2 . . . . -6.4(4) ?
C22 N3 C21 C23 . . . . 177.5(2) ?
C21 N3 C22 N4 . . . . 170.6(2) ?
C21 N3 C22 S2 . . . . -12.8(4) ?
C34 N4 C22 N3 . . . . 175.0(2) ?
C27 N4 C22 N3 . . . . -2.1(3) ?
C34 N4 C22 S2 . . . . -1.9(3) ?
C27 N4 C22 S2 . . . . -179.00(17) ?
Cu S2 C22 N3 . . . . 18.8(2) ?
Cu S2 C22 N4 . . . . -164.70(15) ?
C26 O4 C23 C24 . . . . -0.7(3) ?
C26 O4 C23 C21 . . . . -177.1(3) ?
O2 C21 C23 C24 . . . . -172.0(3) ?
N3 C21 C23 C24 . . . . 4.8(4) ?
O2 C21 C23 O4 . . . . 3.4(4) ?
N3 C21 C23 O4 . . . . -179.8(2) ?
O4 C23 C24 C25 . . . . 0.4(4) ?
C21 C23 C24 C25 . . . . 176.1(3) ?
C23 C24 C25 C26 . . . . 0.1(4) ?
C24 C25 C26 O4 . . . . -0.5(5) ?
C23 O4 C26 C25 . . . . 0.8(4) ?
C22 N4 C27 C28 . . . . 103.0(3) ?
C34 N4 C27 C28 . . . . -74.3(3) ?
N4 C27 C28 C29 . . . . -56.7(3) ?
N4 C27 C28 C33 . . . . 124.3(3) ?
C33 C28 C29 C30 . . . . -0.3(5) ?
C27 C28 C29 C30 . . . . -179.4(3) ?
C28 C29 C30 C31 . . . . 0.7(6) ?
C29 C30 C31 C32 . . . . -0.4(6) ?
C30 C31 C32 C33 . . . . -0.4(6) ?
C29 C28 C33 C32 . . . . -0.4(5) ?
C27 C28 C33 C32 . . . . 178.6(3) ?
C31 C32 C33 C28 . . . . 0.8(5) ?
C22 N4 C34 C35 . . . . 101.4(3) ?
C27 N4 C34 C35 . . . . -81.2(2) ?
N4 C34 C35 C40 . . . . 114.7(3) ?
N4 C34 C35 C36 . . . . -66.7(3) ?
C40 C35 C36 C37 . . . . -0.5(4) ?
C34 C35 C36 C37 . . . . -179.1(3) ?
C35 C36 C37 C38 . . . . 0.6(5) ?
C36 C37 C38 C39 . . . . -0.5(6) ?
C37 C38 C39 C40 . . . . 0.3(6) ?
C36 C35 C40 C39 . . . . 0.2(5) ?
C34 C35 C40 C39 . . . . 178.9(3) ?
C38 C39 C40 C35 . . . . -0.2(5) ?
