#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013074.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_7013074
loop_
_publ_author_name
'Francis Carré'
'Robert J. P. Corriu'
'Emmanuelle Lancelle-Beltran'
'Ahmad Mehdi'
'Catherine Reyé'
'Roger Guilard'
'Jan Sýkora'
'Arie van der Lee'
_publ_section_title
;
 X-Ray crystal structures of copper(II) and cobalt(II) complexes with
 Schiff base ligands. Reactivity towards dioxygen
;
_journal_issue                   16
_journal_name_full               'Dalton Trans.'
_journal_page_first              3211
_journal_page_last               3215
_journal_paper_doi               10.1039/b304032a
_journal_year                    2003
_chemical_formula_moiety         ' C26 H37 Cu1 N3 O2 Si1 '
_chemical_formula_sum            'C26 H37 Cu N3 O2 Si'
_chemical_formula_weight         515.23
_chemical_melting_point          ?
_chemical_name_systematic
;
3-trimethysilyl-propyl-bis(3-salicylidenamino-propyl)-amine Cu salt
;
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2'
_symmetry_space_group_name_H-M   'P 2 c b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.881(1)
_cell_length_b                   13.389(3)
_cell_length_c                   30.349(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2796.0(8)
_computing_data_collection
;
P3-Siemens software
;
_computing_data_reduction
;
XDISK (P3-Siemens software)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
P3 Siemens 4-circle diffractometer
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10515
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2.50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' dark green '
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1092.000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.73
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.008(16)
_refine_ls_goodness_of_fit_ref   0.8899
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4948
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000729
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Tukey and Prince
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

6.51 9.07 4.29 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0897
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                3494
_reflns_number_total             4948
_reflns_threshold_expression     >2.00σ(I)
_cod_data_source_file            b304032a.txt
_cod_data_source_block           2cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2 c b '
_cod_original_formula_sum        ' C26 H37 Cu1 N3 O2 Si1 '
_cod_database_code               7013074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,-z
x,-y+1/2,z+1/2
x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu Uani 0.58300(18) 0.12000(4) 0.79643(2) 1.000 0.0383(1) . .
Si46 Si Uani 0.3345(3) -0.21007(13) 0.98364(5) 1.000 0.0682(6) . .
O7 O Uani 0.8250(5) 0.1262(3) 0.76340(10) 1.000 0.0529(13) . .
O28 O Uani 0.3402(5) 0.1913(2) 0.80871(11) 1.000 0.0515(11) . .
N2 N Uani 0.4566(5) 0.0516(3) 0.74742(12) 1.000 0.0397(12) . .
N19 N Uani 0.5898(8) -0.0374(2) 0.83240(10) 1.000 0.0425(10) . .
N23 N Uani 0.7079(6) 0.1765(3) 0.84908(12) 1.000 0.0423(12) . .
C3 C Uani 0.5123(7) 0.0549(4) 0.70681(15) 1.000 0.0430(17) . .
C5 C Uani 0.6879(7) 0.1018(3) 0.69170(15) 1.000 0.0403(16) . .
C6 C Uani 0.8348(7) 0.1333(3) 0.72066(14) 1.000 0.0413(14) . .
C8 C Uani 1.0088(7) 0.1709(4) 0.70174(17) 1.000 0.0507(17) . .
C9 C Uani 1.0268(8) 0.1807(4) 0.65678(18) 1.000 0.0607(19) . .
C10 C Uani 0.8784(9) 0.1523(4) 0.62864(18) 1.000 0.064(2) . .
C11 C Uani 0.7137(8) 0.1130(4) 0.64583(15) 1.000 0.0513(16) . .
C16 C Uani 0.2870(7) -0.0074(4) 0.75989(16) 1.000 0.0487(17) . .
C17 C Uani 0.3489(8) -0.1095(4) 0.77724(16) 1.000 0.0573(19) . .
C18 C Uani 0.5490(10) -0.1139(3) 0.79860(15) 1.000 0.0553(19) . .
C20 C Uani 0.7933(7) -0.0482(4) 0.84763(17) 1.000 0.0510(17) . .
C21 C Uani 0.8643(8) 0.0276(4) 0.88048(17) 1.000 0.0590(19) . .
C22 C Uani 0.8919(7) 0.1332(4) 0.86227(16) 1.000 0.0540(19) . .
C24 C Uani 0.6398(7) 0.2511(4) 0.87134(14) 1.000 0.0473(18) . .
C26 C Uani 0.4587(8) 0.3003(4) 0.86524(15) 1.000 0.0463(16) . .
C27 C Uani 0.3177(7) 0.2682(3) 0.83400(14) 1.000 0.0443(16) . .
C29 C Uani 0.1433(8) 0.3231(4) 0.83115(18) 1.000 0.0577(19) . .
C30 C Uani 0.1042(12) 0.4027(4) 0.8580(2) 1.000 0.072(2) . .
C31 C Uani 0.2377(11) 0.4313(4) 0.8893(2) 1.000 0.079(3) . .
C32 C Uani 0.4120(10) 0.3834(4) 0.89275(17) 1.000 0.066(2) . .
C43 C Uani 0.4481(8) -0.0405(4) 0.86919(15) 1.000 0.0443(16) . .
C44 C Uani 0.4602(8) -0.1298(4) 0.90051(16) 1.000 0.0533(17) . .
C45 C Uani 0.2958(8) -0.1308(4) 0.93388(15) 1.000 0.0557(17) . .
C47 C Uani 0.3873(18) -0.3372(5) 0.9680(2) 1.000 0.155(6) . .
C51 C Uani 0.5377(17) -0.1590(7) 1.0147(2) 1.000 0.173(6) . .
C55 C Uani 0.1161(17) -0.2048(9) 1.0183(3) 1.000 0.221(7) . .
H31 H Uiso 0.4263(7) 0.0231(4) 0.68357(15) 1.000 0.0517 . .
H81 H Uiso 1.1190(7) 0.1919(4) 0.72244(17) 1.000 0.0641 . .
H91 H Uiso 1.1494(8) 0.2107(4) 0.64364(18) 1.000 0.0712 . .
H101 H Uiso 0.8942(9) 0.1594(4) 0.59573(18) 1.000 0.0755 . .
H111 H Uiso 0.6035(8) 0.0918(4) 0.62531(15) 1.000 0.0646 . .
H161 H Uiso 0.2099(7) 0.0284(4) 0.78330(16) 1.000 0.0585 . .
H162 H Uiso 0.2002(7) -0.0174(4) 0.73348(16) 1.000 0.0585 . .
H171 H Uiso 0.2534(8) -0.1318(4) 0.80020(16) 1.000 0.0708 . .
H172 H Uiso 0.3469(8) -0.1587(4) 0.75218(16) 1.000 0.0708 . .
H181 H Uiso 0.5610(10) -0.1826(3) 0.81202(15) 1.000 0.0652 . .
H182 H Uiso 0.6460(10) -0.1084(3) 0.77382(15) 1.000 0.0652 . .
H201 H Uiso 0.8106(7) -0.1163(4) 0.86013(17) 1.000 0.0605 . .
H202 H Uiso 0.8807(7) -0.0411(4) 0.82087(17) 1.000 0.0605 . .
H211 H Uiso 0.7625(8) 0.0293(4) 0.90472(17) 1.000 0.0705 . .
H212 H Uiso 0.9884(8) 0.0026(4) 0.89316(17) 1.000 0.0705 . .
H221 H Uiso 0.9505(7) 0.1776(4) 0.88570(16) 1.000 0.0647 . .
H222 H Uiso 0.9819(7) 0.1319(4) 0.83632(16) 1.000 0.0647 . .
H241 H Uiso 0.7236(7) 0.2774(4) 0.89561(14) 1.000 0.0595 . .
H291 H Uiso 0.0411(8) 0.3030(4) 0.80796(18) 1.000 0.0698 . .
H301 H Uiso -0.0230(12) 0.4404(4) 0.8561(2) 1.000 0.0896 . .
H311 H Uiso 0.2083(11) 0.4905(4) 0.9092(2) 1.000 0.0904 . .
H321 H Uiso 0.5060(10) 0.4081(4) 0.91508(17) 1.000 0.0839 . .
H431 H Uiso 0.4576(8) 0.0228(4) 0.88662(15) 1.000 0.0533 . .
H432 H Uiso 0.3119(8) -0.0418(4) 0.85510(15) 1.000 0.0533 . .
H441 H Uiso 0.5894(8) -0.1267(4) 0.91668(16) 1.000 0.0688 . .
H442 H Uiso 0.4591(8) -0.1942(4) 0.88300(16) 1.000 0.0688 . .
H451 H Uiso 0.2742(8) -0.0591(4) 0.94380(15) 1.000 0.0683 . .
H452 H Uiso 0.1746(8) -0.1536(4) 0.91834(15) 1.000 0.0683 . .
H471 H Uiso 0.4120(18) -0.3800(5) 0.9942(2) 1.000 0.2043 . .
H472 H Uiso 0.5121(18) -0.3373(5) 0.9492(2) 1.000 0.2043 . .
H473 H Uiso 0.2814(18) -0.3660(5) 0.9497(2) 1.000 0.2043 . .
H511 H Uiso 0.5747(17) -0.2028(7) 1.0399(2) 1.000 0.1907 . .
H512 H Uiso 0.5257(17) -0.0905(7) 1.0221(2) 1.000 0.1907 . .
H513 H Uiso 0.6658(17) -0.1642(7) 0.9933(2) 1.000 0.1907 . .
H551 H Uiso 0.1307(17) -0.2418(9) 1.0458(3) 1.000 0.2495 . .
H552 H Uiso 0.0935(17) -0.1284(9) 1.0278(3) 1.000 0.2495 . .
H553 H Uiso -0.0032(17) -0.2233(9) 1.0021(3) 1.000 0.2495 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Cu  ' 0.2630 1.2660 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 International_Tables_Vol_IV_Table_2.2B
'Si  ' 0.0720 0.0710 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O28 143.79(15) . . . yes
O7 Cu1 N2 90.51(14) . . . yes
O7 Cu1 N19 104.95(17) . . . yes
O7 Cu1 N23 91.61(16) . . . yes
O28 Cu1 N2 89.64(15) . . . yes
O28 Cu1 N19 111.20(16) . . . yes
O28 Cu1 N23 91.75(15) . . . yes
N2 Cu1 N19 86.71(15) . . . yes
N2 Cu1 N23 174.33(16) . . . yes
N19 Cu1 N23 87.66(15) . . . yes
C45 Si46 C47 110.7(3) . . . yes
C45 Si46 C51 108.4(3) . . . yes
C45 Si46 C55 109.0(4) . . . yes
C47 Si46 C51 109.6(5) . . . yes
C47 Si46 C55 110.6(5) . . . yes
C51 Si46 C55 108.5(4) . . . yes
Cu1 O7 C6 124.1(3) . . . yes
Cu1 O28 C27 127.1(3) . . . yes
Cu1 N2 C3 125.4(3) . . . yes
Cu1 N2 C16 114.4(3) . . . yes
C3 N2 C16 120.2(4) . . . yes
Cu1 N19 C18 107.0(2) . . . yes
Cu1 N19 C20 104.4(3) . . . yes
Cu1 N19 C43 111.0(3) . . . yes
C18 N19 C20 109.2(4) . . . yes
C18 N19 C43 112.2(4) . . . yes
C20 N19 C43 112.6(3) . . . yes
Cu1 N23 C22 116.9(3) . . . yes
Cu1 N23 C24 124.3(3) . . . yes
C22 N23 C24 118.8(4) . . . yes
N2 C3 C5 124.7(4) . . . yes
C3 C5 C6 122.5(4) . . . no
C3 C5 C11 117.8(4) . . . no
C6 C5 C11 119.7(4) . . . no
O7 C6 C5 124.3(4) . . . yes
O7 C6 C8 118.2(4) . . . yes
C5 C6 C8 117.4(4) . . . no
C6 C8 C9 120.7(5) . . . no
C8 C9 C10 121.3(5) . . . no
C9 C10 C11 119.1(5) . . . no
C5 C11 C10 121.8(5) . . . no
N2 C16 C17 110.6(4) . . . yes
C16 C17 C18 115.7(4) . . . no
N19 C18 C17 116.2(5) . . . yes
N19 C20 C21 116.6(4) . . . yes
C20 C21 C22 115.1(4) . . . no
N23 C22 C21 111.2(4) . . . yes
N23 C24 C26 127.4(4) . . . yes
C24 C26 C27 123.0(4) . . . no
C24 C26 C32 118.8(5) . . . no
C27 C26 C32 118.1(5) . . . no
O28 C27 C26 123.7(4) . . . yes
O28 C27 C29 118.7(4) . . . yes
C26 C27 C29 117.6(4) . . . no
C27 C29 C30 122.5(5) . . . no
C29 C30 C31 119.8(7) . . . no
C30 C31 C32 120.6(6) . . . no
C26 C32 C31 121.3(5) . . . no
N19 C43 C44 117.0(4) . . . yes
C43 C44 C45 112.4(4) . . . no
Si46 C45 C44 116.0(4) . . . yes
N2 C3 H31 118.4(5) . . . no
C5 C3 H31 116.9(5) . . . no
C6 C8 H81 118.3(5) . . . no
C9 C8 H81 121.0(6) . . . no
C8 C9 H91 120.1(6) . . . no
C10 C9 H91 118.6(6) . . . no
C9 C10 H101 120.3(7) . . . no
C11 C10 H101 120.5(6) . . . no
C5 C11 H111 118.6(6) . . . no
C10 C11 H111 119.6(5) . . . no
N2 C16 H161 110.3(5) . . . no
N2 C16 H162 109.8(5) . . . no
C17 C16 H161 109.3(5) . . . no
C17 C16 H162 108.7(5) . . . no
H161 C16 H162 108.2(6) . . . no
C16 C17 H171 108.9(6) . . . no
C16 C17 H172 108.8(5) . . . no
C18 C17 H171 106.6(5) . . . no
C18 C17 H172 108.0(6) . . . no
H171 C17 H172 108.7(7) . . . no
N19 C18 H181 109.7(5) . . . no
N19 C18 H182 110.0(6) . . . no
C17 C18 H181 106.3(6) . . . no
C17 C18 H182 106.2(5) . . . no
H181 C18 H182 108.3(6) . . . no
N19 C20 H201 108.8(5) . . . no
N19 C20 H202 107.5(5) . . . no
C21 C20 H201 109.1(5) . . . no
C21 C20 H202 105.9(5) . . . no
H201 C20 H202 108.7(6) . . . no
C20 C21 H211 105.7(5) . . . no
C20 C21 H212 108.0(6) . . . no
C22 C21 H211 109.1(5) . . . no
C22 C21 H212 110.1(6) . . . no
H211 C21 H212 108.6(6) . . . no
N23 C22 H221 107.9(5) . . . no
N23 C22 H222 109.3(5) . . . no
C21 C22 H221 109.8(5) . . . no
C21 C22 H222 110.2(6) . . . no
H221 C22 H222 108.5(6) . . . no
N23 C24 H241 116.6(5) . . . no
C26 C24 H241 116.0(5) . . . no
C27 C29 H291 119.1(6) . . . no
C30 C29 H291 118.4(6) . . . no
C29 C30 H301 121.6(7) . . . no
C31 C30 H301 118.6(7) . . . no
C30 C31 H311 119.6(8) . . . no
C32 C31 H311 119.7(8) . . . no
C26 C32 H321 120.8(7) . . . no
C31 C32 H321 117.9(6) . . . no
N19 C43 H431 109.3(5) . . . no
N19 C43 H432 106.6(5) . . . no
C44 C43 H431 109.3(5) . . . no
C44 C43 H432 107.1(5) . . . no
H431 C43 H432 107.0(7) . . . no
C43 C44 H441 108.4(5) . . . no
C43 C44 H442 109.8(5) . . . no
C45 C44 H441 109.3(5) . . . no
C45 C44 H442 109.7(6) . . . no
H441 C44 H442 107.1(7) . . . no
Si46 C45 H451 108.6(4) . . . no
Si46 C45 H452 109.0(5) . . . no
C44 C45 H451 107.3(5) . . . no
C44 C45 H452 107.9(5) . . . no
H451 C45 H452 107.7(7) . . . no
Si46 C47 H471 111.6(6) . . . no
Si46 C47 H472 108.3(7) . . . no
Si46 C47 H473 111.4(9) . . . no
H471 C47 H472 107.4(13) . . . no
H471 C47 H473 110.4(11) . . . no
H472 C47 H473 107.5(9) . . . no
Si46 C51 H511 111.9(10) . . . no
Si46 C51 H512 114.8(11) . . . no
Si46 C51 H513 106.7(7) . . . no
H511 C51 H512 114.2(9) . . . no
H511 C51 H513 102.2(12) . . . no
H512 C51 H513 105.8(12) . . . no
Si46 C55 H551 112.7(11) . . . no
Si46 C55 H552 108.0(10) . . . no
Si46 C55 H553 112.7(9) . . . no
H551 C55 H552 105.6(12) . . . no
H551 C55 H553 112.6(15) . . . no
H552 C55 H553 104.6(14) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O7 1.945(4) . . yes
Cu1 O28 1.960(3) . . yes
Cu1 N2 1.951(4) . . yes
Cu1 N19 2.374(3) . . yes
Cu1 N23 1.966(4) . . yes
Si46 C45 1.865(5) . . yes
Si46 C47 1.804(7) . . yes
Si46 C51 1.820(10) . . yes
Si46 C55 1.836(11) . . yes
O7 C6 1.302(5) . . yes
O28 C27 1.294(5) . . yes
N2 C3 1.291(6) . . yes
N2 C16 1.459(6) . . yes
N19 C18 1.477(5) . . yes
N19 C20 1.482(7) . . yes
N19 C43 1.483(7) . . yes
N23 C22 1.449(6) . . yes
N23 C24 1.294(6) . . yes
C3 C5 1.437(7) . . no
C5 C6 1.404(6) . . no
C5 C11 1.411(6) . . no
C6 C8 1.420(7) . . no
C8 C9 1.376(8) . . no
C9 C10 1.384(8) . . no
C10 C11 1.354(8) . . no
C16 C17 1.526(7) . . no
C17 C18 1.523(8) . . no
C20 C21 1.504(7) . . no
C21 C22 1.530(8) . . no
C24 C26 1.422(7) . . no
C26 C27 1.423(7) . . no
C26 C32 1.428(7) . . no
C27 C29 1.410(7) . . no
C29 C30 1.368(8) . . no
C30 C31 1.376(10) . . no
C31 C32 1.364(10) . . no
C43 C44 1.530(7) . . no
C44 C45 1.518(7) . . no
C3 H31 1.014(7) . . no
C8 H81 1.024(7) . . no
C9 H91 1.016(8) . . no
C10 H101 1.009(8) . . no
C11 H111 1.021(7) . . no
C16 H161 1.008(7) . . no
C16 H162 1.009(7) . . no
C17 H171 1.003(7) . . no
C17 H172 1.006(7) . . no
C18 H181 1.009(6) . . no
C18 H182 1.008(8) . . no
C20 H201 0.995(8) . . no
C20 H202 1.015(7) . . no
C21 H211 1.016(8) . . no
C21 H212 0.995(8) . . no
C22 H221 1.011(7) . . no
C22 H222 1.002(7) . . no
C24 H241 1.000(6) . . no
C29 H291 1.031(8) . . no
C30 H301 1.012(11) . . no
C31 H311 1.017(8) . . no
C32 H321 0.993(8) . . no
C43 H431 1.001(7) . . no
C43 H432 1.030(8) . . no
C44 H441 1.016(8) . . no
C44 H442 1.013(7) . . no
C45 H451 1.017(7) . . no
C45 H452 1.006(7) . . no
C47 H471 0.995(9) . . no
C47 H472 1.031(15) . . no
C47 H473 0.994(14) . . no
C51 H511 0.997(11) . . no
C51 H512 0.948(13) . . no
C51 H513 1.097(14) . . no
C55 H551 0.976(14) . . no
C55 H552 1.074(17) . . no
C55 H553 0.988(16) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cu1 H211 3.715(5) . . no
Cu1 H172 3.687(5) . 4_556 no
O7 H202 2.865(6) . . no
O7 H222 2.464(6) . . no
O28 H161 2.481(6) . . no
O28 H222 2.723(6) . 1_455 no
O28 H172 2.730(6) . 4_556 no
N2 H182 2.632(6) . . no
N23 H431 2.915(7) . . no
C3 C18 3.596(7) . . no
C8 C16 3.532(7) . 1_655 no
C16 C43 3.525(7) . . no
C16 C8 3.532(7) . 1_455 no
C18 C3 3.596(7) . . no
C21 C44 3.542(8) . . no
C22 C29 3.217(8) . 1_655 no
C22 C27 3.548(7) . 1_655 no
C27 C22 3.548(7) . 1_455 no
C29 C22 3.217(8) . 1_455 no
C43 C16 3.525(7) . . no
C44 C21 3.542(8) . . no
C5 H181 3.018(6) . 4_556 no
C8 H162 3.003(7) . 1_655 no
C10 H301 2.954(8) . 4_646 no
C11 H301 2.937(9) . 4_646 no
C16 H432 2.931(7) . . no
C17 H81 3.094(8) . 4_446 no
C17 H432 2.544(7) . . no
C18 H442 2.846(7) . . no
C20 H441 2.732(7) . . no
C21 H441 3.009(8) . . no
C21 H431 2.805(8) . . no
C22 H291 2.990(7) . 1_655 no
C24 H511 2.806(8) . 2_557 no
C27 H172 2.800(7) . 4_556 no
C27 H222 2.945(7) . 1_455 no
C29 H221 2.880(7) . 1_455 no
C29 H162 2.926(7) . 4_556 no
C29 H172 2.901(7) . 4_556 no
C29 H222 2.795(8) . 1_455 no
C30 H162 3.048(8) . 4_556 no
C30 H31 3.017(9) . 4_556 no
C31 H31 2.844(8) . 4_556 no
C32 H31 2.979(7) . 4_556 no
C43 H171 2.770(7) . . no
C43 H211 2.592(8) . . no
C44 H181 2.862(7) . . no
C44 H201 2.711(7) . . no
C44 H211 2.980(8) . . no
C45 H212 3.032(8) . 1_455 no
C51 H441 3.027(8) . . no
H31 H111 2.336(7) . . no
H31 H162 2.238(7) . . no
H31 C30 3.017(9) . 4_546 no
H31 C31 2.844(8) . 4_546 no
H31 C32 2.979(7) . 4_546 no
H81 C17 3.094(8) . 4_656 no
H111 H31 2.336(7) . . no
H111 H472 2.532(8) . 4_556 no
H161 O28 2.481(6) . . no
H161 H432 2.475(7) . . no
H162 C8 3.003(7) . 1_455 no
H162 H31 2.238(7) . . no
H162 C29 2.926(7) . 4_546 no
H162 C30 3.048(8) . 4_546 no
H171 C43 2.770(7) . . no
H171 H432 2.095(7) . . no
H172 Cu1 3.687(5) . 4_546 no
H172 O28 2.730(6) . 4_546 no
H172 C27 2.800(7) . 4_546 no
H172 C29 2.901(7) . 4_546 no
H181 C44 2.862(7) . . no
H181 H201 2.423(8) . . no
H181 H442 2.271(7) . . no
H181 C5 3.018(6) . 4_546 no
H182 N2 2.632(6) . . no
H182 H202 2.336(8) . . no
H201 C44 2.711(7) . . no
H201 H181 2.423(8) . . no
H201 H441 2.298(7) . . no
H202 O7 2.865(6) . . no
H202 H182 2.336(8) . . no
H202 H222 2.464(8) . . no
H211 Cu1 3.715(5) . . no
H211 C43 2.592(8) . . no
H211 C44 2.980(8) . . no
H211 H431 2.170(8) . . no
H211 H441 2.432(8) . . no
H212 C45 3.032(8) . 1_655 no
H212 H432 2.577(8) . 1_655 no
H212 H452 2.569(8) . 1_655 no
H221 C29 2.880(7) . 1_655 no
H221 H241 2.077(7) . . no
H221 H551 2.569(11) . 2_657 no
H222 O7 2.464(6) . . no
H222 O28 2.723(6) . 1_655 no
H222 C27 2.945(7) . 1_655 no
H222 C29 2.795(8) . 1_655 no
H222 H202 2.464(8) . . no
H222 H291 2.481(8) . 1_655 no
H241 H221 2.077(7) . . no
H241 H321 2.378(8) . . no
H241 H511 2.424(9) . 2_557 no
H291 C22 2.990(7) . 1_455 no
H291 H222 2.481(8) . 1_455 no
H301 C10 2.954(8) . 4_456 no
H301 C11 2.937(9) . 4_456 no
H311 H473 2.336(9) . 1_565 no
H321 H241 2.378(8) . . no
H431 N23 2.915(7) . . no
H431 C21 2.805(8) . . no
H431 H211 2.170(8) . . no
H431 H451 2.410(7) . . no
H432 C16 2.931(7) . . no
H432 C17 2.544(7) . . no
H432 H161 2.475(7) . . no
H432 H171 2.095(7) . . no
H432 H212 2.577(8) . 1_455 no
H441 C20 2.732(7) . . no
H441 C21 3.009(8) . . no
H441 C51 3.027(8) . . no
H441 H201 2.298(7) . . no
H441 H211 2.432(8) . . no
H441 H513 2.436(8) . . no
H442 C18 2.846(7) . . no
H442 H181 2.271(7) . . no
H451 H431 2.410(7) . . no
H452 H212 2.569(8) . 1_455 no
H472 H111 2.532(8) . 4_546 no
H473 H311 2.336(9) . 1_545 no
H511 C24 2.806(8) . 2_557 no
H511 H241 2.424(9) . 2_557 no
H513 H441 2.436(8) . . no
H513 H553 2.426(16) . 1_655 no
H551 H221 2.569(11) . 2_457 no
H553 H513 2.426(16) . 1_455 no
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
_geom_hbond_publ_flag
C16 H161 O28 1.008(7) 2.481(6) 3.067(6) 116.5(5) . yes
C22 H222 O7 1.002(7) 2.464(6) 3.037(6) 115.8(4) . yes
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
O28 Cu1 O7 C6 -58.7(5) . . . . no
N2 Cu1 O7 C6 31.4(4) . . . . no
N19 Cu1 O7 C6 118.1(4) . . . . no
N23 Cu1 O7 C6 -153.9(4) . . . . no
O7 Cu1 O28 C27 -76.3(4) . . . . no
N2 Cu1 O28 C27 -166.6(4) . . . . no
N19 Cu1 O28 C27 107.0(3) . . . . no
N23 Cu1 O28 C27 18.9(4) . . . . no
O7 Cu1 N2 C3 -22.7(4) . . . . no
O7 Cu1 N2 C16 156.9(3) . . . . no
O28 Cu1 N2 C3 121.1(4) . . . . no
O28 Cu1 N2 C16 -59.3(3) . . . . no
N19 Cu1 N2 C3 -127.6(4) . . . . no
N19 Cu1 N2 C16 51.9(3) . . . . no
O7 Cu1 N19 C18 -74.9(4) . . . . no
O7 Cu1 N19 C20 40.8(3) . . . . no
O7 Cu1 N19 C43 162.3(3) . . . . no
O28 Cu1 N19 C18 103.1(4) . . . . no
O28 Cu1 N19 C20 -141.2(3) . . . . no
O28 Cu1 N19 C43 -19.7(3) . . . . no
N2 Cu1 N19 C18 14.8(4) . . . . no
N2 Cu1 N19 C20 130.5(3) . . . . no
N2 Cu1 N19 C43 -108.0(3) . . . . no
N23 Cu1 N19 C18 -165.9(4) . . . . no
N23 Cu1 N19 C20 -50.2(3) . . . . no
N23 Cu1 N19 C43 71.3(3) . . . . no
O7 Cu1 N23 C22 -47.6(3) . . . . no
O7 Cu1 N23 C24 129.9(4) . . . . no
O28 Cu1 N23 C22 168.5(3) . . . . no
O28 Cu1 N23 C24 -14.0(4) . . . . no
N19 Cu1 N23 C22 57.3(3) . . . . no
N19 Cu1 N23 C24 -125.2(4) . . . . no
C47 Si46 C45 C44 -55.9(6) . . . . no
C51 Si46 C45 C44 64.4(5) . . . . no
C55 Si46 C45 C44 -177.7(5) . . . . no
Cu1 O7 C6 C8 158.8(4) . . . . no
Cu1 O7 C6 C5 -24.4(6) . . . . no
Cu1 O28 C27 C26 -15.1(6) . . . . no
Cu1 O28 C27 C29 165.7(3) . . . . no
Cu1 N2 C3 C5 6.4(7) . . . . no
C16 N2 C3 C5 -173.2(4) . . . . no
C3 N2 C16 C17 97.1(5) . . . . no
Cu1 N2 C16 C17 -82.5(4) . . . . no
C20 N19 C18 C17 -176.4(4) . . . . no
C43 N19 C18 C17 58.0(5) . . . . no
Cu1 N19 C18 C17 -64.0(5) . . . . no
C18 N19 C20 C21 176.7(4) . . . . no
C43 N19 C20 C21 -57.9(5) . . . . no
Cu1 N19 C20 C21 62.6(4) . . . . no
C18 N19 C43 C44 70.7(6) . . . . no
C20 N19 C43 C44 -52.9(5) . . . . no
Cu1 N19 C43 C44 -169.6(3) . . . . no
Cu1 N23 C22 C21 -70.3(4) . . . . no
Cu1 N23 C24 C26 6.1(7) . . . . no
C22 N23 C24 C26 -176.4(5) . . . . no
C24 N23 C22 C21 112.0(5) . . . . no
N2 C3 C5 C6 11.9(8) . . . . no
N2 C3 C5 C11 -170.2(5) . . . . no
C3 C5 C6 O7 -2.1(7) . . . . no
C3 C5 C6 C8 174.8(4) . . . . no
C11 C5 C6 O7 -180.0(4) . . . . no
C11 C5 C6 C8 -3.1(6) . . . . no
C3 C5 C11 C10 -177.0(5) . . . . no
C6 C5 C11 C10 0.9(7) . . . . no
O7 C6 C8 C9 -179.5(5) . . . . no
C5 C6 C8 C9 3.4(7) . . . . no
C6 C8 C9 C10 -1.5(8) . . . . no
C8 C9 C10 C11 -0.8(8) . . . . no
C9 C10 C11 C5 1.1(8) . . . . no
N2 C16 C17 C18 28.1(6) . . . . no
C16 C17 C18 N19 50.0(6) . . . . no
N19 C20 C21 C22 -70.1(6) . . . . no
C20 C21 C22 N23 65.5(6) . . . . no
N23 C24 C26 C27 4.0(8) . . . . no
N23 C24 C26 C32 -178.5(5) . . . . no
C24 C26 C27 O28 0.7(7) . . . . no
C24 C26 C27 C29 179.8(5) . . . . no
C32 C26 C27 O28 -176.9(4) . . . . no
C32 C26 C27 C29 2.3(7) . . . . no
C24 C26 C32 C31 -177.8(5) . . . . no
C27 C26 C32 C31 -0.2(8) . . . . no
O28 C27 C29 C30 177.1(5) . . . . no
C26 C27 C29 C30 -2.1(8) . . . . no
C27 C29 C30 C31 -0.3(9) . . . . no
C29 C30 C31 C32 2.5(9) . . . . no
C30 C31 C32 C26 -2.2(9) . . . . no
N19 C43 C44 C45 -174.0(4) . . . . no
C43 C44 C45 Si46 -161.7(4) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139155238
