#------------------------------------------------------------------------------
#$Date: 2022-07-07 00:39:01 +0300 (Thu, 07 Jul 2022) $
#$Revision: 276695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022635.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_2022635
loop_
_publ_author_name
'Chettri, Sailesh'
'Brahman, Dhiraj'
'Sinha, Biswajit'
'Jotani, Mukesh M.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II)
 dihydrate: crystal structure and Hirshfeld surface analysis
;
_journal_coden_ASTM              ACSECI
_journal_coeditor_code           HB7859
_journal_issue                   11
_journal_name_full
;
 Acta Crystallographica, Section E: Crystallographic Communications
;
_journal_page_first              1664
_journal_page_last               1671
_journal_paper_doi               10.1107/S2056989019013720
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C21 H14 N3 O3)2], 2H2 O'
_chemical_formula_moiety         'C42 H28 Cu N6 O6, 2(H2 O)'
_chemical_formula_sum            'C42 H32 Cu N6 O8'
_chemical_formula_weight         812.27
_chemical_name_systematic
;
Bis[2-(4,5-diphenyl-1H-imidazol-2-yl)-4-nitrophenolato]copper(II)
dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.2560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2752(2)
_cell_length_b                   25.1602(4)
_cell_length_c                   11.1166(2)
_cell_measurement_reflns_used    17322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.1310
_cell_measurement_theta_min      3.4040
_cell_volume                     3598.68(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            46023
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.488
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75741
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0612P)²+4.3316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6420
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7859sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022635
_publcif_datablock.id            {ada2f8cc-5a8c-440d-ab9c-22a150cdfdba}
_shelx_shelxl_version_number     2014/7
_iucr_geom_hbonds_special_details
;
Hydrogen-bond geometry (Å, °) for (I).
Cg1 is the ring centroid of the C16--C21 ring.
;
_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   0.824
_shelx_estimated_absorpt_t_max   0.909
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">Sunway University Sdn Bhd</span>
<span class="fundref-subname" data-id=""></span> 
(<span class="fundref-grant-group"><span 
class="fundref-grant-type">grant</span> No. 
<span class="fundref-grant-id">STR-RCTR-RCCM-001-2019</span></span>).
</span>
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.74255(2) 0.52876(2) 0.48001(3) 0.01988(11) Uani 1 1 d . . . . .
O1 O 0.83947(13) 0.50064(7) 0.62462(16) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.66268(12) 0.46402(7) 0.46842(16) 0.0230(3) Uani 1 1 d . . . . .
O3 O 1.24824(14) 0.57484(8) 0.99386(16) 0.0330(4) Uani 1 1 d . . . . .
O4 O 1.27722(17) 0.60469(10) 0.82272(19) 0.0473(6) Uani 1 1 d . . . . .
O5 O 0.24188(14) 0.37240(7) 0.15743(17) 0.0293(4) Uani 1 1 d . . . . .
O6 O 0.22116(14) 0.45563(7) 0.10696(17) 0.0306(4) Uani 1 1 d . . . . .
N1 N 0.85211(14) 0.56519(8) 0.42190(18) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.62006(14) 0.57293(8) 0.41429(17) 0.0195(4) Uani 1 1 d . . . . .
N3 N 1.00287(15) 0.60284(8) 0.43184(18) 0.0208(4) Uani 1 1 d D . . . .
H3N H 1.0706(14) 0.6096(12) 0.456(3) 0.025 Uiso 1 1 d D U . . .
N4 N 1.22194(17) 0.58167(9) 0.8805(2) 0.0288(5) Uani 1 1 d . . . . .
N5 N 0.46035(15) 0.59145(8) 0.31342(18) 0.0209(4) Uani 1 1 d D . . . .
H5N H 0.3926(14) 0.5882(12) 0.288(3) 0.025 Uiso 1 1 d D U . . .
N6 N 0.27280(15) 0.41869(8) 0.16466(18) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.93103(18) 0.52034(9) 0.6799(2) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.98664(18) 0.55672(9) 0.6228(2) 0.0206(4) Uani 1 1 d . . . . .
C3 C 1.08255(18) 0.57635(10) 0.6906(2) 0.0239(5) Uani 1 1 d . . . . .
H3 H 1.1200 0.6008 0.6532 0.029 Uiso 1 1 calc R U . . .
C4 C 1.12307(18) 0.56018(10) 0.8122(2) 0.0232(5) Uani 1 1 d . . . . .
C5 C 1.07118(19) 0.52365(10) 0.8690(2) 0.0246(5) Uani 1 1 d . . . . .
H5 H 1.1001 0.5124 0.9519 0.030 Uiso 1 1 calc R U . . .
C6 C 0.97736(18) 0.50408(10) 0.8029(2) 0.0246(5) Uani 1 1 d . . . . .
H6 H 0.9423 0.4787 0.8411 0.029 Uiso 1 1 calc R U . . .
C7 C 0.94688(17) 0.57399(9) 0.4945(2) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.84752(17) 0.58953(9) 0.3082(2) 0.0202(4) Uani 1 1 d . . . . .
C9 C 0.94244(17) 0.61300(9) 0.3143(2) 0.0205(4) Uani 1 1 d . . . . .
C10 C 0.75336(18) 0.58906(10) 0.2072(2) 0.0224(5) Uani 1 1 d . . . . .
C11 C 0.69242(19) 0.54320(11) 0.1822(2) 0.0250(5) Uani 1 1 d . . . . .
H11 H 0.7152 0.5115 0.2269 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5990(2) 0.54366(12) 0.0927(2) 0.0320(6) Uani 1 1 d . . . . .
H12 H 0.5578 0.5124 0.0772 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5652(2) 0.58977(13) 0.0253(2) 0.0326(6) Uani 1 1 d . . . . .
H13 H 0.5006 0.5903 -0.0351 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6269(2) 0.63488(12) 0.0476(2) 0.0299(6) Uani 1 1 d . . . . .
H14 H 0.6051 0.6662 0.0005 0.036 Uiso 1 1 calc R U . . .
C15 C 0.71990(19) 0.63494(11) 0.1373(2) 0.0254(5) Uani 1 1 d . . . . .
H15 H 0.7612 0.6662 0.1517 0.031 Uiso 1 1 calc R U . . .
C16 C 0.98685(17) 0.64082(10) 0.2229(2) 0.0217(5) Uani 1 1 d . . . . .
C17 C 0.96256(18) 0.62504(10) 0.0983(2) 0.0239(5) Uani 1 1 d . . . . .
H17 H 0.9122 0.5981 0.0701 0.029 Uiso 1 1 calc R U . . .
C18 C 1.0124(2) 0.64895(11) 0.0159(2) 0.0291(5) Uani 1 1 d . . . . .
H18 H 0.9954 0.6383 -0.0687 0.035 Uiso 1 1 calc R U . . .
C19 C 1.0863(2) 0.68803(12) 0.0558(3) 0.0323(6) Uani 1 1 d . . . . .
H19 H 1.1218 0.7032 -0.0003 0.039 Uiso 1 1 calc R U . . .
C20 C 1.1084(2) 0.70494(11) 0.1786(3) 0.0311(6) Uani 1 1 d . . . . .
H20 H 1.1578 0.7324 0.2060 0.037 Uiso 1 1 calc R U . . .
C21 C 1.05857(18) 0.68174(10) 0.2611(2) 0.0247(5) Uani 1 1 d . . . . .
H21 H 1.0734 0.6938 0.3446 0.030 Uiso 1 1 calc R U . . .
C22 C 0.56875(17) 0.45490(9) 0.3982(2) 0.0200(4) Uani 1 1 d . . . . .
C23 C 0.50083(18) 0.49614(9) 0.3407(2) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.40437(18) 0.48271(10) 0.2621(2) 0.0214(5) Uani 1 1 d . . . . .
H24 H 0.3598 0.5099 0.2198 0.026 Uiso 1 1 calc R U . . .
C25 C 0.37391(17) 0.43039(10) 0.2459(2) 0.0209(5) Uani 1 1 d . . . . .
C26 C 0.43829(18) 0.38910(10) 0.3045(2) 0.0225(5) Uani 1 1 d . . . . .
H26 H 0.4163 0.3531 0.2930 0.027 Uiso 1 1 calc R U . . .
C27 C 0.53397(18) 0.40181(10) 0.3791(2) 0.0230(5) Uani 1 1 d . . . . .
H27 H 0.5782 0.3740 0.4191 0.028 Uiso 1 1 calc R U . . .
C28 C 0.52750(17) 0.55192(9) 0.3586(2) 0.0195(4) Uani 1 1 d . . . . .
C29 C 0.61089(17) 0.62771(9) 0.4033(2) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.51046(18) 0.63939(9) 0.3401(2) 0.0212(5) Uani 1 1 d . . . . .
C31 C 0.69704(18) 0.66474(9) 0.4539(2) 0.0214(5) Uani 1 1 d . . . . .
C32 C 0.70930(19) 0.71076(10) 0.3893(2) 0.0255(5) Uani 1 1 d . . . . .
H32 H 0.6635 0.7179 0.3107 0.031 Uiso 1 1 calc R U . . .
C33 C 0.7886(2) 0.74629(11) 0.4399(3) 0.0318(6) Uani 1 1 d . . . . .
H33 H 0.7971 0.7777 0.3959 0.038 Uiso 1 1 calc R U . . .
C34 C 0.8553(2) 0.73593(11) 0.5545(3) 0.0340(6) Uani 1 1 d . . . . .
H34 H 0.9089 0.7605 0.5892 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8443(2) 0.69010(11) 0.6187(3) 0.0316(6) Uani 1 1 d . . . . .
H35 H 0.8906 0.6830 0.6968 0.038 Uiso 1 1 calc R U . . .
C36 C 0.76519(19) 0.65455(10) 0.5684(2) 0.0245(5) Uani 1 1 d . . . . .
H36 H 0.7575 0.6230 0.6124 0.029 Uiso 1 1 calc R U . . .
C37 C 0.45587(18) 0.68949(10) 0.2984(2) 0.0228(5) Uani 1 1 d . . . . .
C38 C 0.46133(19) 0.73260(10) 0.3798(2) 0.0262(5) Uani 1 1 d . . . . .
H38 H 0.5002 0.7296 0.4635 0.031 Uiso 1 1 calc R U . . .
C39 C 0.4098(2) 0.77969(10) 0.3378(3) 0.0289(5) Uani 1 1 d . . . . .
H39 H 0.4135 0.8088 0.3933 0.035 Uiso 1 1 calc R U . . .
C40 C 0.35291(19) 0.78459(10) 0.2151(3) 0.0284(5) Uani 1 1 d . . . . .
H40 H 0.3180 0.8169 0.1868 0.034 Uiso 1 1 calc R U . . .
C41 C 0.34751(19) 0.74196(11) 0.1343(2) 0.0279(5) Uani 1 1 d . . . . .
H41 H 0.3090 0.7452 0.0504 0.034 Uiso 1 1 calc R U . . .
C42 C 0.39843(19) 0.69450(10) 0.1760(2) 0.0255(5) Uani 1 1 d . . . . .
H42 H 0.3939 0.6654 0.1205 0.031 Uiso 1 1 calc R U . . .
O1W O 0.78491(13) 0.37472(7) 0.51477(16) 0.0256(4) Uani 1 1 d D . . . .
H1W H 0.753(2) 0.4034(8) 0.489(2) 0.038 Uiso 1 1 d D U . . .
H2W H 0.778(2) 0.3679(11) 0.5869(15) 0.038 Uiso 1 1 d D U . . .
O2W O 0.24174(13) 0.58295(7) 0.25549(16) 0.0255(4) Uani 1 1 d D . . . .
H3W H 0.221(2) 0.5561(9) 0.287(2) 0.038 Uiso 1 1 d D U . . .
H4W H 0.210(2) 0.5863(12) 0.1806(12) 0.038 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 Cu O2 89.36(7) . . y
O1 Cu N2 147.34(8) . . y
O1 Cu N1 92.83(8) . . y
O2 Cu N1 144.41(8) . . y
O2 Cu N2 93.56(7) . . y
N1 Cu N2 103.14(8) . . y
C1 O1 Cu 126.91(15) . . ?
C22 O2 Cu 127.61(15) . . ?
C7 N1 C8 107.45(19) . . ?
C7 N1 Cu 122.96(16) . . ?
C8 N1 Cu 129.44(15) . . ?
C28 N2 C29 107.50(19) . . ?
C28 N2 Cu 122.09(16) . . ?
C29 N2 Cu 130.13(15) . . ?
C7 N3 C9 108.85(19) . . ?
C7 N3 H3N 126.5(19) . . ?
C9 N3 H3N 123.8(19) . . ?
O4 N4 O3 122.9(2) . . ?
O4 N4 C4 118.8(2) . . ?
O3 N4 C4 118.4(2) . . ?
C28 N5 C30 109.1(2) . . ?
C28 N5 H5N 126(2) . . ?
C30 N5 H5N 124(2) . . ?
O5 N6 O6 123.0(2) . . ?
O5 N6 C25 118.4(2) . . ?
O6 N6 C25 118.7(2) . . ?
O1 C1 C6 118.3(2) . . ?
O1 C1 C2 123.8(2) . . ?
C6 C1 C2 117.9(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 118.9(2) . . ?
C1 C2 C7 121.7(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 N4 119.7(2) . . ?
C3 C4 N4 119.0(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 122.3(2) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
N1 C7 N3 109.5(2) . . ?
N1 C7 C2 127.0(2) . . ?
N3 C7 C2 123.5(2) . . ?
C9 C8 N1 107.98(19) . . ?
C9 C8 C10 129.8(2) . . ?
N1 C8 C10 122.2(2) . . ?
N3 C9 C8 106.2(2) . . ?
N3 C9 C16 120.3(2) . . ?
C8 C9 C16 133.4(2) . . ?
C11 C10 C15 118.8(2) . . ?
C11 C10 C8 120.2(2) . . ?
C15 C10 C8 120.9(2) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C21 C16 C17 118.9(2) . . ?
C21 C16 C9 120.0(2) . . ?
C17 C16 C9 120.9(2) . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.6(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
O2 C22 C27 118.7(2) . . ?
O2 C22 C23 122.9(2) . . ?
C27 C22 C23 118.4(2) . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 C28 118.3(2) . . ?
C22 C23 C28 122.6(2) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 N6 118.2(2) . . ?
C26 C25 N6 120.3(2) . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C22 122.1(2) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
N2 C28 N5 109.2(2) . . ?
N2 C28 C23 127.6(2) . . ?
N5 C28 C23 123.1(2) . . ?
C30 C29 N2 108.06(19) . . ?
C30 C29 C31 128.5(2) . . ?
N2 C29 C31 123.5(2) . . ?
N5 C30 C29 106.2(2) . . ?
N5 C30 C37 120.6(2) . . ?
C29 C30 C37 133.1(2) . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 C29 120.0(2) . . ?
C32 C31 C29 120.4(2) . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 119.3(2) . . ?
C42 C37 C30 119.6(2) . . ?
C38 C37 C30 121.1(2) . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.4(2) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
H1W O1W H2W 108.7(16) . . ?
H3W O2W H4W 111.1(16) . . ?
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
Cu O1 1.9291(17) . y
Cu O2 1.9304(17) . y
Cu N1 1.9586(19) . y
Cu N2 1.957(2) . y
O1 C1 1.316(3) . ?
O2 C22 1.318(3) . ?
O3 N4 1.234(3) . ?
O4 N4 1.232(3) . ?
O5 N6 1.231(3) . ?
O6 N6 1.236(3) . ?
N1 C7 1.335(3) . ?
N1 C8 1.392(3) . ?
N2 C28 1.341(3) . ?
N2 C29 1.386(3) . ?
N3 C7 1.349(3) . ?
N3 C9 1.378(3) . ?
N3 H3N 0.889(17) . ?
N4 C4 1.449(3) . ?
N5 C28 1.347(3) . ?
N5 C30 1.374(3) . ?
N5 H5N 0.877(17) . ?
N6 C25 1.452(3) . ?
C1 C6 1.415(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.459(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.378(3) . ?
C8 C10 1.460(3) . ?
C9 C16 1.471(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.401(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.396(3) . ?
C16 C17 1.400(3) . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.412(3) . ?
C22 C23 1.420(3) . ?
C23 C24 1.402(3) . ?
C23 C28 1.449(3) . ?
C24 C25 1.376(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C26 C27 1.373(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.377(3) . ?
C29 C31 1.475(3) . ?
C30 C37 1.471(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.392(3) . ?
C37 C38 1.403(3) . ?
C38 C39 1.390(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O1W H1W 0.851(10) . ?
O1W H2W 0.847(10) . ?
O2W H3W 0.843(10) . ?
O2W H4W 0.840(10) . ?
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
N3 H3N O1W 0.89(2) 1.91(2) 2.790(3) 173(3) 3_766
N5 H5N O2W 0.88(2) 1.95(2) 2.822(3) 172(3) .
O1W H1W O2 0.85(2) 1.92(2) 2.745(2) 164(2) .
O1W H2W O2W 0.847(18) 2.21(2) 2.868(2) 134(2) 3_666
O2W H3W O1 0.84(2) 2.01(2) 2.841(2) 172(2) 3_666
O2W H4W O3 0.840(15) 2.274(17) 2.938(2) 136(2) 1_454
C3 H3 O1W 0.95 2.57 3.435(3) 151 3_766
C33 H33 O5 0.95 2.48 3.345(3) 151 2_655
C5 H5 O6 0.95 2.50 3.361(3) 151 1_656
C34 H34 Cg1 0.95 2.49 3.426(3) 168 4_565
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
Cu O1 C1 C6 161.82(17) . . . .
Cu O1 C1 C2 -18.7(3) . . . .
O1 C1 C2 C3 178.5(2) . . . .
C6 C1 C2 C3 -2.1(3) . . . .
O1 C1 C2 C7 -2.0(4) . . . .
C6 C1 C2 C7 177.4(2) . . . .
C1 C2 C3 C4 0.4(4) . . . .
C7 C2 C3 C4 -179.2(2) . . . .
C2 C3 C4 C5 1.2(4) . . . .
C2 C3 C4 N4 -179.3(2) . . . .
O4 N4 C4 C5 164.7(3) . . . .
O3 N4 C4 C5 -13.4(4) . . . .
O4 N4 C4 C3 -14.8(4) . . . .
O3 N4 C4 C3 167.0(2) . . . .
C3 C4 C5 C6 -0.9(4) . . . .
N4 C4 C5 C6 179.6(2) . . . .
C4 C5 C6 C1 -0.9(4) . . . .
O1 C1 C6 C5 -178.1(2) . . . .
C2 C1 C6 C5 2.4(4) . . . .
C8 N1 C7 N3 0.0(3) . . . .
Cu N1 C7 N3 -175.88(15) . . . .
C8 N1 C7 C2 178.9(2) . . . .
Cu N1 C7 C2 3.1(3) . . . .
C9 N3 C7 N1 -0.2(3) . . . .
C9 N3 C7 C2 -179.2(2) . . . .
C3 C2 C7 N1 -170.4(2) . . . .
C1 C2 C7 N1 10.1(4) . . . .
C3 C2 C7 N3 8.4(4) . . . .
C1 C2 C7 N3 -171.1(2) . . . .
C7 N1 C8 C9 0.3(3) . . . .
Cu N1 C8 C9 175.74(17) . . . .
C7 N1 C8 C10 -178.3(2) . . . .
Cu N1 C8 C10 -2.8(3) . . . .
C7 N3 C9 C8 0.4(3) . . . .
C7 N3 C9 C16 -175.8(2) . . . .
N1 C8 C9 N3 -0.4(3) . . . .
C10 C8 C9 N3 178.0(2) . . . .
N1 C8 C9 C16 175.1(2) . . . .
C10 C8 C9 C16 -6.6(5) . . . .
C9 C8 C10 C11 141.4(3) . . . .
N1 C8 C10 C11 -40.4(3) . . . .
C9 C8 C10 C15 -41.4(4) . . . .
N1 C8 C10 C15 136.8(2) . . . .
C15 C10 C11 C12 -2.1(4) . . . .
C8 C10 C11 C12 175.1(2) . . . .
C10 C11 C12 C13 0.8(4) . . . .
C11 C12 C13 C14 1.0(4) . . . .
C12 C13 C14 C15 -1.5(4) . . . .
C13 C14 C15 C10 0.2(4) . . . .
C11 C10 C15 C14 1.6(3) . . . .
C8 C10 C15 C14 -175.6(2) . . . .
N3 C9 C16 C21 -36.9(3) . . . .
C8 C9 C16 C21 148.2(3) . . . .
N3 C9 C16 C17 139.6(2) . . . .
C8 C9 C16 C17 -35.3(4) . . . .
C21 C16 C17 C18 2.1(4) . . . .
C9 C16 C17 C18 -174.5(2) . . . .
C16 C17 C18 C19 0.4(4) . . . .
C17 C18 C19 C20 -2.3(4) . . . .
C18 C19 C20 C21 1.7(4) . . . .
C19 C20 C21 C16 0.8(4) . . . .
C17 C16 C21 C20 -2.7(4) . . . .
C9 C16 C21 C20 173.9(2) . . . .
Cu O2 C22 C27 164.29(16) . . . .
Cu O2 C22 C23 -15.6(3) . . . .
O2 C22 C23 C24 176.6(2) . . . .
C27 C22 C23 C24 -3.3(3) . . . .
O2 C22 C23 C28 -2.7(3) . . . .
C27 C22 C23 C28 177.4(2) . . . .
C22 C23 C24 C25 3.2(3) . . . .
C28 C23 C24 C25 -177.5(2) . . . .
C23 C24 C25 C26 -1.4(3) . . . .
C23 C24 C25 N6 179.3(2) . . . .
O5 N6 C25 C24 -174.5(2) . . . .
O6 N6 C25 C24 4.7(3) . . . .
O5 N6 C25 C26 6.2(3) . . . .
O6 N6 C25 C26 -174.6(2) . . . .
C24 C25 C26 C27 -0.3(3) . . . .
N6 C25 C26 C27 179.0(2) . . . .
C25 C26 C27 C22 0.1(3) . . . .
O2 C22 C27 C26 -178.2(2) . . . .
C23 C22 C27 C26 1.7(3) . . . .
C29 N2 C28 N5 -0.2(2) . . . .
Cu N2 C28 N5 -174.71(14) . . . .
C29 N2 C28 C23 176.4(2) . . . .
Cu N2 C28 C23 1.9(3) . . . .
C30 N5 C28 N2 0.1(3) . . . .
C30 N5 C28 C23 -176.7(2) . . . .
C24 C23 C28 N2 -169.5(2) . . . .
C22 C23 C28 N2 9.8(4) . . . .
C24 C23 C28 N5 6.7(3) . . . .
C22 C23 C28 N5 -174.0(2) . . . .
C28 N2 C29 C30 0.2(2) . . . .
Cu N2 C29 C30 174.12(16) . . . .
C28 N2 C29 C31 179.8(2) . . . .
Cu N2 C29 C31 -6.3(3) . . . .
C28 N5 C30 C29 0.0(2) . . . .
C28 N5 C30 C37 178.4(2) . . . .
N2 C29 C30 N5 -0.1(2) . . . .
C31 C29 C30 N5 -179.7(2) . . . .
N2 C29 C30 C37 -178.2(2) . . . .
C31 C29 C30 C37 2.2(4) . . . .
C30 C29 C31 C36 140.7(3) . . . .
N2 C29 C31 C36 -38.8(3) . . . .
C30 C29 C31 C32 -37.7(4) . . . .
N2 C29 C31 C32 142.9(2) . . . .
C36 C31 C32 C33 -0.6(4) . . . .
C29 C31 C32 C33 177.8(2) . . . .
C31 C32 C33 C34 0.0(4) . . . .
C32 C33 C34 C35 0.7(4) . . . .
C33 C34 C35 C36 -0.7(4) . . . .
C34 C35 C36 C31 0.0(4) . . . .
C32 C31 C36 C35 0.6(4) . . . .
C29 C31 C36 C35 -177.8(2) . . . .
N5 C30 C37 C42 -47.8(3) . . . .
C29 C30 C37 C42 130.1(3) . . . .
N5 C30 C37 C38 132.7(2) . . . .
C29 C30 C37 C38 -49.4(4) . . . .
C42 C37 C38 C39 -0.1(4) . . . .
C30 C37 C38 C39 179.4(2) . . . .
C37 C38 C39 C40 -0.2(4) . . . .
C38 C39 C40 C41 0.2(4) . . . .
C39 C40 C41 C42 0.2(4) . . . .
C38 C37 C42 C41 0.5(4) . . . .
C30 C37 C42 C41 -179.0(2) . . . .
C40 C41 C42 C37 -0.6(4) . . . .
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{ada2f8cc-5a8c-440d-ab9c-22a150cdfdba} '_geom_bond_atom_site_label_1'
{ada2f8cc-5a8c-440d-ab9c-22a150cdfdba} '_geom_hbond_atom_site_label_D'
{ada2f8cc-5a8c-440d-ab9c-22a150cdfdba} '_geom_extra_table_headA'
{ada2f8cc-5a8c-440d-ab9c-22a150cdfdba} '_geom_extra_table_headB'
{92d4c804-1fc9-4242-84e8-84b0d42cfb38} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EE
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{ada2f8cc-5a8c-440d-ab9c-22a150cdfdba} y y y
{92d4c804-1fc9-4242-84e8-84b0d42cfb38} ? ? ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

_cod_database_fobs_code 2022635
