#------------------------------------------------------------------------------
#$Date: 2015-06-19 04:53:40 +0300 (Fri, 19 Jun 2015) $
#$Revision: 139368 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/99/2019993.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_2019993
loop_
_publ_author_name
'Clegg, William'
'Harrington, Ross W.'
'Barati, Kazem'
'Habibi, Mohammad Hossein'
'Montazerozohori, Morteza'
'Lalegani, Arash'
_publ_section_title
;
 Synthesis, characterization and crystal structures of the bidentate
 Schiff base N,N'-bis(2-nitrocinnamaldehyde)ethylenediamine
 and its complex with CuNCS and triphenylphosphane
;
_journal_coeditor_code           LG3171
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010815
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (N C S) (C20 H18 N4 O4) (C18 H15 P)]'
_chemical_formula_moiety         'C39 H33 Cu N5 O4 P S'
_chemical_formula_sum            'C39 H33 Cu N5 O4 P S'
_chemical_formula_weight         762.27
_chemical_name_systematic
;
{(1E,1'E,2E,2'E)-N,N'-(Ethane-1,2-\
diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]-\
κ²N,N'}(thiocyanato-κN)(triphenylphosphane-\
κP)copper(I)]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                104.7831(14)
_cell_angle_beta                 102.6778(14)
_cell_angle_gamma                91.3000(14)
_cell_formula_units_Z            2
_cell_length_a                   9.1038(8)
_cell_length_b                   13.8186(12)
_cell_length_c                   15.2972(14)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.30
_cell_volume                     1809.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2006)
;
_computing_data_collection
;
SMART (Bruker, 2006)
;
_computing_data_reduction
;
SAINT (Bruker, 2006)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015) and local programs
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008b)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.529
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0213P)²+4.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                6786
_reflns_number_total             7308
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lg3171sup1.cif
_cod_data_source_block           2
_cod_database_code               2019993
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.805
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
Cu Cu1 0.43497(5) 0.33281(3) 0.31978(3) 0.01539(12) Uani d 1
N N1 1.1164(4) 0.1899(3) 0.6447(3) 0.0363(9) Uani d 1
O O1 1.0179(4) 0.2216(3) 0.6828(2) 0.0429(8) Uani d 1
O O2 1.2495(5) 0.1992(4) 0.6860(3) 0.0940(19) Uani d 1
N N2 0.4633(4) 0.3011(2) 0.4500(2) 0.0206(7) Uani d 1
O O3 0.2966(4) 0.8025(2) 0.2733(2) 0.0371(7) Uani d 1
O O4 0.1522(4) 0.8761(2) 0.1817(3) 0.0429(8) Uani d 1
N N3 0.3104(3) 0.4428(2) 0.3803(2) 0.0177(6) Uani d 1
N N4 0.2166(4) 0.8030(3) 0.1977(3) 0.0306(8) Uani d 1
C C1 1.0814(5) 0.1430(3) 0.5439(3) 0.0248(8) Uani d 1
C C2 1.1994(5) 0.0993(3) 0.5090(3) 0.0311(9) Uani d 1
H H2 1.2956 0.1016 0.5495 0.037 Uiso calc 1
C C3 1.1776(5) 0.0526(3) 0.4158(3) 0.0342(10) Uani d 1
H H3 1.2576 0.0215 0.3916 0.041 Uiso calc 1
C C4 1.0375(5) 0.0515(3) 0.3578(3) 0.0351(10) Uani d 1
H H4 1.0210 0.0195 0.2932 0.042 Uiso calc 1
C C5 0.9209(5) 0.0968(3) 0.3930(3) 0.0290(9) Uani d 1
H H5 0.8260 0.0958 0.3516 0.035 Uiso calc 1
C C6 0.9384(4) 0.1440(3) 0.4876(3) 0.0241(8) Uani d 1
C C7 0.8048(4) 0.1859(3) 0.5189(3) 0.0241(8) Uani d 1
H H7 0.7916 0.1806 0.5774 0.029 Uiso calc 1
C C8 0.7016(4) 0.2309(3) 0.4697(3) 0.0234(8) Uani d 1
H H8 0.7172 0.2410 0.4132 0.028 Uiso calc 1
C C9 0.5667(4) 0.2648(3) 0.4997(3) 0.0230(8) Uani d 1
H H9 0.5550 0.2597 0.5586 0.028 Uiso calc 1
C C10 0.3289(4) 0.3330(3) 0.4839(3) 0.0250(8) Uani d 1
H H10A 0.3443 0.3328 0.5500 0.030 Uiso calc 1
H H10B 0.2402 0.2858 0.4475 0.030 Uiso calc 1
C C11 0.3008(5) 0.4383(3) 0.4740(3) 0.0244(8) Uani d 1
H H11A 0.1995 0.4550 0.4839 0.029 Uiso calc 1
H H11B 0.3771 0.4878 0.5213 0.029 Uiso calc 1
C C12 0.2507(4) 0.5137(3) 0.3497(3) 0.0211(8) Uani d 1
H H12 0.1976 0.5593 0.3867 0.025 Uiso calc 1
C C13 0.2612(4) 0.5268(3) 0.2607(3) 0.0224(8) Uani d 1
H H13 0.3127 0.4804 0.2233 0.027 Uiso calc 1
C C14 0.2011(4) 0.6016(3) 0.2294(3) 0.0228(8) Uani d 1
H H14 0.1545 0.6487 0.2695 0.027 Uiso calc 1
C C15 0.2005(4) 0.6177(3) 0.1380(3) 0.0227(8) Uani d 1
C C16 0.1887(4) 0.5350(3) 0.0609(3) 0.0275(9) Uani d 1
H H16 0.1907 0.4694 0.0698 0.033 Uiso calc 1
C C17 0.1742(5) 0.5464(3) -0.0282(3) 0.0303(9) Uani d 1
H H17 0.1672 0.4891 -0.0792 0.036 Uiso calc 1
C C18 0.1698(5) 0.6411(4) -0.0425(3) 0.0338(10) Uani d 1
H H18 0.1583 0.6486 -0.1036 0.041 Uiso calc 1
C C19 0.1820(5) 0.7246(3) 0.0312(3) 0.0325(10) Uani d 1
H H19 0.1798 0.7899 0.0216 0.039 Uiso calc 1
C C20 0.1974(4) 0.7119(3) 0.1196(3) 0.0254(8) Uani d 1
P P1 0.31569(10) 0.21748(6) 0.19398(6) 0.01374(19) Uani d 1
C C21 0.3989(4) 0.0974(3) 0.1825(2) 0.0152(7) Uani d 1
C C22 0.4603(4) 0.0721(3) 0.2646(3) 0.0204(8) Uani d 1
H H22 0.4588 0.1177 0.3225 0.025 Uiso calc 1
C C23 0.5239(4) -0.0185(3) 0.2633(3) 0.0268(9) Uani d 1
H H23 0.5651 -0.0348 0.3199 0.032 Uiso calc 1
C C24 0.5267(4) -0.0849(3) 0.1791(3) 0.0281(9) Uani d 1
H H24 0.5708 -0.1467 0.1779 0.034 Uiso calc 1
C C25 0.4658(4) -0.0616(3) 0.0971(3) 0.0249(8) Uani d 1
H H25 0.4668 -0.1078 0.0394 0.030 Uiso calc 1
C C26 0.4026(4) 0.0294(3) 0.0985(3) 0.0193(7) Uani d 1
H H26 0.3617 0.0452 0.0416 0.023 Uiso calc 1
C C27 0.3137(4) 0.2494(3) 0.0845(2) 0.0165(7) Uani d 1
C C28 0.4350(4) 0.3106(3) 0.0812(3) 0.0224(8) Uani d 1
H H28 0.5170 0.3320 0.1341 0.027 Uiso calc 1
C C29 0.4374(4) 0.3407(3) 0.0016(3) 0.0259(8) Uani d 1
H H29 0.5204 0.3831 0.0006 0.031 Uiso calc 1
C C30 0.3196(4) 0.3093(3) -0.0762(3) 0.0254(8) Uani d 1
H H30 0.3213 0.3300 -0.1307 0.030 Uiso calc 1
C C31 0.1996(4) 0.2479(3) -0.0743(3) 0.0256(8) Uani d 1
H H31 0.1193 0.2251 -0.1280 0.031 Uiso calc 1
C C32 0.1955(4) 0.2192(3) 0.0058(3) 0.0213(8) Uani d 1
H H32 0.1109 0.1784 0.0069 0.026 Uiso calc 1
C C33 0.1166(4) 0.1808(3) 0.1830(2) 0.0155(7) Uani d 1
C C34 0.0477(4) 0.0854(3) 0.1332(3) 0.0203(8) Uani d 1
H H34 0.1052 0.0361 0.1039 0.024 Uiso calc 1
C C35 -0.1039(4) 0.0623(3) 0.1264(3) 0.0261(9) Uani d 1
H H35 -0.1498 -0.0029 0.0929 0.031 Uiso calc 1
C C36 -0.1894(5) 0.1347(3) 0.1684(3) 0.0303(9) Uani d 1
H H36 -0.2941 0.1196 0.1622 0.036 Uiso calc 1
C C37 -0.1212(4) 0.2277(3) 0.2188(3) 0.0255(8) Uani d 1
H H37 -0.1785 0.2763 0.2491 0.031 Uiso calc 1
C C38 0.0300(4) 0.2514(3) 0.2260(3) 0.0199(8) Uani d 1
H H38 0.0754 0.3165 0.2606 0.024 Uiso calc 1
N N5 0.6208(4) 0.4041(2) 0.3132(2) 0.0232(7) Uani d 1
C C39 0.7137(4) 0.4576(3) 0.3062(3) 0.0245(8) Uani d 1
S S1 0.84730(16) 0.53232(11) 0.29704(10) 0.0519(4) Uani d 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 0.0000 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'
P P 0.1023 0.0942 '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_publ_flag
N2 Cu1 N3 81.56(12) y
N2 Cu1 P1 118.76(9) y
N2 Cu1 N5 110.10(13) y
N3 Cu1 P1 117.58(9) y
N3 Cu1 N5 105.80(12) y
P1 Cu1 N5 117.29(9) y
O1 N1 O2 122.5(4) ?
O1 N1 C1 120.5(4) ?
O2 N1 C1 116.9(4) ?
Cu1 N2 C9 134.3(3) y
Cu1 N2 C10 106.0(2) y
C9 N2 C10 119.7(3) y
Cu1 N3 C11 112.5(2) y
Cu1 N3 C12 129.1(3) y
C11 N3 C12 118.2(3) y
O3 N4 O4 124.0(4) ?
O3 N4 C20 118.9(3) ?
O4 N4 C20 117.1(4) ?
N1 C1 C2 115.7(4) ?
N1 C1 C6 121.6(4) ?
C2 C1 C6 122.6(4) ?
C1 C2 H2 119.9 ?
C1 C2 C3 120.2(4) ?
H2 C2 C3 119.9 ?
C2 C3 H3 120.5 ?
C2 C3 C4 119.0(4) ?
H3 C3 C4 120.5 ?
C3 C4 H4 119.7 ?
C3 C4 C5 120.5(4) ?
H4 C4 C5 119.7 ?
C4 C5 H5 118.9 ?
C4 C5 C6 122.1(4) ?
H5 C5 C6 118.9 ?
C1 C6 C5 115.6(4) ?
C1 C6 C7 126.5(4) ?
C5 C6 C7 117.9(4) ?
C6 C7 H7 118.0 ?
C6 C7 C8 124.0(4) ?
H7 C7 C8 118.0 ?
C7 C8 H8 118.8 ?
C7 C8 C9 122.4(4) ?
H8 C8 C9 118.8 ?
N2 C9 C8 122.4(3) ?
N2 C9 H9 118.8 ?
C8 C9 H9 118.8 ?
N2 C10 H10A 109.9 ?
N2 C10 H10B 109.9 ?
N2 C10 C11 109.1(3) y
H10A C10 H10B 108.3 ?
H10A C10 C11 109.9 ?
H10B C10 C11 109.9 ?
N3 C11 C10 109.3(3) y
N3 C11 H11A 109.8 ?
N3 C11 H11B 109.8 ?
C10 C11 H11A 109.8 ?
C10 C11 H11B 109.8 ?
H11A C11 H11B 108.3 ?
N3 C12 H12 119.0 ?
N3 C12 C13 122.0(3) ?
H12 C12 C13 119.0 ?
C12 C13 H13 119.0 ?
C12 C13 C14 122.0(4) ?
H13 C13 C14 119.0 ?
C13 C14 H14 117.2 ?
C13 C14 C15 125.5(4) ?
H14 C14 C15 117.2 ?
C14 C15 C16 119.7(3) ?
C14 C15 C20 124.2(4) ?
C16 C15 C20 115.9(4) ?
C15 C16 H16 119.2 ?
C15 C16 C17 121.7(4) ?
H16 C16 C17 119.2 ?
C16 C17 H17 120.0 ?
C16 C17 C18 120.0(4) ?
H17 C17 C18 120.0 ?
C17 C18 H18 119.8 ?
C17 C18 C19 120.4(4) ?
H18 C18 C19 119.8 ?
C18 C19 H19 120.6 ?
C18 C19 C20 118.8(4) ?
H19 C19 C20 120.6 ?
N4 C20 C15 119.2(4) ?
N4 C20 C19 117.6(4) ?
C15 C20 C19 123.2(4) ?
Cu1 P1 C21 112.49(11) ?
Cu1 P1 C27 114.52(12) ?
Cu1 P1 C33 118.05(12) ?
C21 P1 C27 105.11(16) ?
C21 P1 C33 102.08(15) ?
C27 P1 C33 103.01(16) ?
P1 C21 C22 116.6(3) ?
P1 C21 C26 125.0(3) ?
C22 C21 C26 118.3(3) ?
C21 C22 H22 119.4 ?
C21 C22 C23 121.1(3) ?
H22 C22 C23 119.4 ?
C22 C23 H23 120.2 ?
C22 C23 C24 119.6(4) ?
H23 C23 C24 120.2 ?
C23 C24 H24 119.9 ?
C23 C24 C25 120.2(3) ?
H24 C24 C25 119.9 ?
C24 C25 H25 119.9 ?
C24 C25 C26 120.1(3) ?
H25 C25 C26 119.9 ?
C21 C26 C25 120.6(3) ?
C21 C26 H26 119.7 ?
C25 C26 H26 119.7 ?
P1 C27 C28 118.0(3) ?
P1 C27 C32 123.8(3) ?
C28 C27 C32 118.2(3) ?
C27 C28 H28 119.6 ?
C27 C28 C29 120.8(3) ?
H28 C28 C29 119.6 ?
C28 C29 H29 119.9 ?
C28 C29 C30 120.2(4) ?
H29 C29 C30 119.9 ?
C29 C30 H30 120.2 ?
C29 C30 C31 119.6(4) ?
H30 C30 C31 120.2 ?
C30 C31 H31 119.9 ?
C30 C31 C32 120.3(4) ?
H31 C31 C32 119.9 ?
C27 C32 C31 120.9(4) ?
C27 C32 H32 119.6 ?
C31 C32 H32 119.6 ?
P1 C33 C34 122.9(3) ?
P1 C33 C38 118.4(3) ?
C34 C33 C38 118.7(3) ?
C33 C34 H34 119.8 ?
C33 C34 C35 120.3(3) ?
H34 C34 C35 119.8 ?
C34 C35 H35 119.9 ?
C34 C35 C36 120.1(4) ?
H35 C35 C36 119.9 ?
C35 C36 H36 120.2 ?
C35 C36 C37 119.5(4) ?
H36 C36 C37 120.2 ?
C36 C37 H37 119.6 ?
C36 C37 C38 120.8(4) ?
H37 C37 C38 119.6 ?
C33 C38 C37 120.5(3) ?
C33 C38 H38 119.7 ?
C37 C38 H38 119.7 ?
Cu1 N5 C39 168.7(3) y
N5 C39 S1 179.0(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 2.109(3) y
Cu1 N3 2.067(3) y
Cu1 P1 2.2049(10) y
Cu1 N5 1.973(3) y
N1 O1 1.205(5) ?
N1 O2 1.225(5) ?
N1 C1 1.471(5) ?
N2 C9 1.272(5) y
N2 C10 1.465(5) y
O3 N4 1.225(5) ?
O4 N4 1.230(4) ?
N3 C11 1.471(5) y
N3 C12 1.273(5) y
N4 C20 1.474(5) ?
C1 C2 1.386(6) ?
C1 C6 1.398(5) ?
C2 H2 0.950 ?
C2 C3 1.374(6) ?
C3 H3 0.950 ?
C3 C4 1.383(6) ?
C4 H4 0.950 ?
C4 C5 1.385(6) ?
C5 H5 0.950 ?
C5 C6 1.399(6) ?
C6 C7 1.479(5) ?
C7 H7 0.950 ?
C7 C8 1.338(5) ?
C8 H8 0.950 ?
C8 C9 1.449(5) ?
C9 H9 0.950 ?
C10 H10A 0.990 ?
C10 H10B 0.990 ?
C10 C11 1.522(5) y
C11 H11A 0.990 ?
C11 H11B 0.990 ?
C12 H12 0.950 ?
C12 C13 1.442(5) ?
C13 H13 0.950 ?
C13 C14 1.326(5) ?
C14 H14 0.950 ?
C14 C15 1.470(5) ?
C15 C16 1.400(6) ?
C15 C20 1.399(5) ?
C16 H16 0.950 ?
C16 C17 1.390(6) ?
C17 H17 0.950 ?
C17 C18 1.380(6) ?
C18 H18 0.950 ?
C18 C19 1.374(6) ?
C19 H19 0.950 ?
C19 C20 1.386(6) ?
P1 C21 1.824(3) ?
P1 C27 1.834(4) ?
P1 C33 1.831(3) ?
C21 C22 1.391(5) ?
C21 C26 1.393(5) ?
C22 H22 0.950 ?
C22 C23 1.389(5) ?
C23 H23 0.950 ?
C23 C24 1.383(6) ?
C24 H24 0.950 ?
C24 C25 1.376(6) ?
C25 H25 0.950 ?
C25 C26 1.391(5) ?
C26 H26 0.950 ?
C27 C28 1.393(5) ?
C27 C32 1.391(5) ?
C28 H28 0.950 ?
C28 C29 1.389(5) ?
C29 H29 0.950 ?
C29 C30 1.383(6) ?
C30 H30 0.950 ?
C30 C31 1.378(6) ?
C31 H31 0.950 ?
C31 C32 1.388(5) ?
C32 H32 0.950 ?
C33 C34 1.397(5) ?
C33 C38 1.393(5) ?
C34 H34 0.950 ?
C34 C35 1.385(5) ?
C35 H35 0.950 ?
C35 C36 1.395(6) ?
C36 H36 0.950 ?
C36 C37 1.371(6) ?
C37 H37 0.950 ?
C37 C38 1.382(5) ?
C38 H38 0.950 ?
N5 C39 1.151(5) y
C39 S1 1.629(4) y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O2 . 0.95 2.31 2.640(6) 100 y
C7 H7 O1 . 0.95 2.28 2.735(5) 109 y
C7 H7 O3 2_666 0.95 2.54 3.468(5) 165 y
C11 H11B N5 2_666 0.99 2.59 3.339(5) 133 y
C14 H14 O3 . 0.95 2.44 2.757(5) 99 y
C14 H14 O1 2_666 0.95 2.48 3.387(5) 159 y
C19 H19 O4 . 0.95 2.51 2.757(6) 95 y
C24 H24 O2 2_756 0.95 2.62 3.297(6) 129 y
C28 H28 N5 . 0.95 2.61 3.471(5) 151 y
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_publ_flag
O1 N1 C1 C2 -173.1(4) ?
O1 N1 C1 C6 7.7(6) ?
O2 N1 C1 C2 10.3(6) ?
O2 N1 C1 C6 -168.9(5) ?
N1 C1 C2 C3 179.3(4) ?
C6 C1 C2 C3 -1.5(6) ?
C1 C2 C3 C4 1.1(6) ?
C2 C3 C4 C5 0.0(7) ?
C3 C4 C5 C6 -0.8(7) ?
C4 C5 C6 C1 0.4(6) ?
C4 C5 C6 C7 -177.1(4) ?
N1 C1 C6 C5 179.9(4) ?
N1 C1 C6 C7 -2.8(6) ?
C2 C1 C6 C5 0.7(6) ?
C2 C1 C6 C7 178.0(4) ?
C1 C6 C7 C8 145.3(4) ?
C5 C6 C7 C8 -37.4(6) y
C6 C7 C8 C9 175.6(4) y
Cu1 N2 C9 C8 -2.2(6) ?
C10 N2 C9 C8 179.4(3) y
C7 C8 C9 N2 -174.9(4) y
Cu1 N2 C10 C11 -48.3(3) ?
C9 N2 C10 C11 130.6(4) y
Cu1 N3 C11 C10 -22.5(4) ?
C12 N3 C11 C10 161.0(3) y
N2 C10 C11 N3 47.6(4) y
Cu1 N3 C12 C13 1.0(5) ?
C11 N3 C12 C13 176.9(3) y
N3 C12 C13 C14 -178.9(4) y
C12 C13 C14 C15 -177.0(4) y
C13 C14 C15 C16 34.2(6) y
C13 C14 C15 C20 -151.9(4) ?
C14 C15 C16 C17 174.2(4) ?
C20 C15 C16 C17 -0.3(6) ?
C15 C16 C17 C18 -0.5(6) ?
C16 C17 C18 C19 0.9(6) ?
C17 C18 C19 C20 -0.5(6) ?
C18 C19 C20 N4 177.5(4) ?
C18 C19 C20 C15 -0.4(6) ?
C14 C15 C20 N4 8.7(6) ?
C14 C15 C20 C19 -173.4(4) ?
C16 C15 C20 N4 -177.1(3) ?
C16 C15 C20 C19 0.7(6) ?
O3 N4 C20 C15 31.9(5) ?
O3 N4 C20 C19 -146.1(4) ?
O4 N4 C20 C15 -149.4(4) ?
O4 N4 C20 C19 32.7(5) ?
Cu1 P1 C21 C22 33.7(3) ?
Cu1 P1 C21 C26 -147.6(3) ?
C27 P1 C21 C22 158.9(3) ?
C27 P1 C21 C26 -22.4(3) ?
C33 P1 C21 C22 -93.8(3) ?
C33 P1 C21 C26 84.9(3) ?
P1 C21 C22 C23 178.8(3) ?
C26 C21 C22 C23 0.0(5) ?
C21 C22 C23 C24 0.2(6) ?
C22 C23 C24 C25 -0.6(6) ?
C23 C24 C25 C26 0.8(6) ?
P1 C21 C26 C25 -178.4(3) ?
C22 C21 C26 C25 0.2(5) ?
C24 C25 C26 C21 -0.6(6) ?
Cu1 P1 C27 C28 29.9(3) ?
Cu1 P1 C27 C32 -147.6(3) ?
C21 P1 C27 C28 -94.0(3) ?
C21 P1 C27 C32 88.5(3) ?
C33 P1 C27 C28 159.4(3) ?
C33 P1 C27 C32 -18.1(3) ?
P1 C27 C28 C29 -177.5(3) ?
C32 C27 C28 C29 0.2(5) ?
C27 C28 C29 C30 -0.7(6) ?
C28 C29 C30 C31 0.0(6) ?
C29 C30 C31 C32 1.2(6) ?
C30 C31 C32 C27 -1.8(6) ?
P1 C27 C32 C31 178.5(3) ?
C28 C27 C32 C31 1.0(5) ?
Cu1 P1 C33 C34 -151.3(3) ?
Cu1 P1 C33 C38 28.9(3) ?
C21 P1 C33 C34 -27.4(3) ?
C21 P1 C33 C38 152.8(3) ?
C27 P1 C33 C34 81.4(3) ?
C27 P1 C33 C38 -98.4(3) ?
P1 C33 C34 C35 -179.2(3) ?
C38 C33 C34 C35 0.6(5) ?
C33 C34 C35 C36 0.7(6) ?
C34 C35 C36 C37 -1.9(6) ?
C35 C36 C37 C38 1.9(6) ?
C36 C37 C38 C33 -0.7(6) ?
P1 C33 C38 C37 179.2(3) ?
C34 C33 C38 C37 -0.5(5) ?

_cod_database_fobs_code 2019993
