#------------------------------------------------------------------------------
#$Date: 2019-12-25 07:51:39 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245574 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/32/2243228.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_2243228
loop_
_publ_author_name
'Qadir, Adnan M.'
'Kansiz, Sevgi'
'Rosair, Georgina M.'
'Dege, Necmi'
'Iskenderov, Turganbay S.'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of a copper(II) complex
 with ethylenediamine and non-coordinated benzoate
;
_journal_coeditor_code           LH5937
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              111
_journal_page_last               114
_journal_paper_doi               10.1107/S2056989019016669
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu (C2 H8 N2)2 (H2 O)2] (C7 H4 N O4)2'
_chemical_formula_moiety         '2(C7 H4 N O4), C4 H20 Cu N4 O2'
_chemical_formula_sum            'C18 H28 Cu N6 O10'
_chemical_formula_weight         552.00
_chemical_name_systematic
;
Diaquabis(ethylenediamine-κ²N,N')copper(II)
bis(2-nitrobenzoate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.460(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7742(16)
_cell_length_b                   20.8916(14)
_cell_length_c                   8.4254(5)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.976
_cell_measurement_theta_min      3.023
_cell_volume                     4704.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44253
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.017
_diffrn_reflns_theta_min         1.237
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.856
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         13693
_refine_ls_number_restraints     1750
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0557
_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)+(0.0259P)²+37.9856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                11671
_reflns_number_total             13693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lh5937sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2243228
_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   0.626
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.5784(2) 0.3461(2) 0.2462(6) 0.0126(10) Uani d 1 . .
H H1AA 0.598599 0.365256 0.322980 0.015 Uiso calc 1 . .
H H1AB 0.580381 0.302964 0.260497 0.015 Uiso calc 1 . .
Cu Cu1A 0.50809(3) 0.37528(4) 0.26174(6) 0.01011(15) Uani d 1 . .
N N2A 0.5082(2) 0.3874(3) 0.0210(6) 0.0126(10) Uani d 1 . .
H H2AA 0.479364 0.371858 -0.027100 0.015 Uiso calc 1 . .
H H2AB 0.510626 0.429707 -0.003059 0.015 Uiso calc 1 . .
N N3A 0.4375(2) 0.4064(2) 0.2787(6) 0.0117(10) Uani d 1 . .
H H3AA 0.436302 0.449744 0.268600 0.014 Uiso calc 1 . .
H H3AB 0.417125 0.388898 0.199895 0.014 Uiso calc 1 . .
N N4A 0.5077(2) 0.3610(3) 0.4985(6) 0.0111(9) Uani d 1 . .
H H4AA 0.504922 0.318407 0.519411 0.013 Uiso calc 1 . .
H H4AB 0.536709 0.375501 0.547333 0.013 Uiso calc 1 . .
C C11A 0.5949(3) 0.3633(4) 0.0863(9) 0.0162(13) Uani d 1 . .
H H11A 0.623899 0.336646 0.060565 0.019 Uiso calc 1 . .
H H11B 0.605194 0.408813 0.084818 0.019 Uiso calc 1 . .
C C12A 0.5518(2) 0.3521(3) -0.0344(7) 0.0118(10) Uani d 1 . .
H H12A 0.560315 0.367889 -0.140232 0.014 Uiso calc 1 . .
H H12B 0.544170 0.305798 -0.042989 0.014 Uiso calc 1 . .
C C13A 0.4207(3) 0.3872(4) 0.4358(9) 0.0145(12) Uani d 1 . .
H H13A 0.409686 0.341955 0.432968 0.017 Uiso calc 1 . .
H H13B 0.392168 0.414162 0.464280 0.017 Uiso calc 1 . .
C C14A 0.4648(2) 0.3958(3) 0.5584(7) 0.0147(11) Uani d 1 . .
H H14A 0.472947 0.441765 0.571734 0.018 Uiso calc 1 . .
H H14B 0.456297 0.378310 0.662588 0.018 Uiso calc 1 . .
C C1D 0.3508(2) 0.3417(3) -0.2268(7) 0.0171(4) Uani d 0.572(13) A 1
C C2D 0.3305(5) 0.3975(4) -0.2818(15) 0.0177(5) Uani d 0.572(13) A 1
C C3D 0.2951(4) 0.4012(6) -0.4118(13) 0.0180(5) Uani d 0.572(13) A 1
H H3D 0.281173 0.441178 -0.445140 0.022 Uiso calc 0.572(13) A 1
C C4D 0.2814(4) 0.3459(7) -0.4887(12) 0.0179(6) Uani d 0.572(13) A 1
H H4D 0.256900 0.347113 -0.575055 0.021 Uiso calc 0.572(13) A 1
C C5D 0.3017(4) 0.2907(6) -0.4444(12) 0.0177(6) Uani d 0.572(13) A 1
H H5D 0.292427 0.253116 -0.502416 0.021 Uiso calc 0.572(13) A 1
C C6D 0.3366(5) 0.2860(5) -0.3142(13) 0.0175(5) Uani d 0.572(13) A 1
H H6D 0.350725 0.245659 -0.284658 0.021 Uiso calc 0.572(13) A 1
C C7D 0.3826(2) 0.3304(3) -0.0777(7) 0.0165(4) Uani d 0.572(13) A 1
N N8D 0.3502(4) 0.4560(4) -0.2127(12) 0.0181(6) Uani d 0.572(13) A 1
O O71D 0.4229(6) 0.2993(13) -0.096(2) 0.0165(9) Uani d 0.572(13) A 1
O O72D 0.3693(4) 0.3535(7) 0.0484(12) 0.0155(9) Uani d 0.572(13) A 1
O O81D 0.3947(3) 0.4573(5) -0.1649(12) 0.0191(10) Uani d 0.572(13) A 1
O O82D 0.3215(3) 0.5017(4) -0.2149(12) 0.0208(10) Uani d 0.572(13) A 1
C C1E 0.3508(2) 0.3417(3) -0.2268(7) 0.0171(4) Uani d 0.428(13) A 2
C C2E 0.3347(7) 0.4043(5) -0.263(2) 0.0177(5) Uani d 0.428(13) A 2
C C3E 0.3013(5) 0.4194(7) -0.3942(16) 0.0178(6) Uani d 0.428(13) A 2
H H3E 0.290727 0.462277 -0.412375 0.021 Uiso calc 0.428(13) A 2
C C4E 0.2844(5) 0.3710(8) -0.4958(15) 0.0179(6) Uani d 0.428(13) A 2
H H4E 0.262588 0.380241 -0.586108 0.021 Uiso calc 0.428(13) A 2
C C5E 0.2989(5) 0.3119(8) -0.4652(16) 0.0177(6) Uani d 0.428(13) A 2
H H5E 0.286754 0.278559 -0.533919 0.021 Uiso calc 0.428(13) A 2
C C6E 0.3315(6) 0.2964(6) -0.3355(17) 0.0175(5) Uani d 0.428(13) A 2
H H6E 0.341044 0.252887 -0.320593 0.021 Uiso calc 0.428(13) A 2
C C7E 0.3826(2) 0.3304(3) -0.0777(7) 0.0165(4) Uani d 0.428(13) A 2
N N8E 0.3549(5) 0.4602(6) -0.1759(17) 0.0182(6) Uani d 0.428(13) A 2
O O71E 0.4244(8) 0.3014(17) -0.085(3) 0.0165(10) Uani d 0.428(13) A 2
O O72E 0.3622(5) 0.3489(10) 0.0442(16) 0.0156(10) Uani d 0.428(13) A 2
O O81E 0.3978(4) 0.4578(7) -0.1178(15) 0.0185(10) Uani d 0.428(13) A 2
O O82E 0.3282(5) 0.5073(5) -0.1606(16) 0.0203(10) Uani d 0.428(13) A 2
N N1B 0.5666(2) 0.1555(3) 0.7183(6) 0.0148(10) Uani d 1 . .
H H1BA 0.567545 0.199005 0.720657 0.018 Uiso calc 1 . .
H H1BB 0.587203 0.140328 0.799573 0.018 Uiso calc 1 . .
Cu Cu1B 0.49668(3) 0.12486(4) 0.74192(6) 0.01311(18) Uani d 1 . .
N N2B 0.4957(2) 0.1094(3) 0.5015(6) 0.0140(10) Uani d 1 . .
H H2BA 0.496262 0.066684 0.480538 0.017 Uiso calc 1 . .
H H2BB 0.467456 0.126368 0.452622 0.017 Uiso calc 1 . .
N N3B 0.4264(2) 0.0950(3) 0.7658(6) 0.0141(10) Uani d 1 . .
H H3BA 0.405717 0.111828 0.686888 0.017 Uiso calc 1 . .
H H3BB 0.424948 0.051583 0.758559 0.017 Uiso calc 1 . .
N N4B 0.4984(2) 0.1396(3) 0.9805(6) 0.0136(10) Uani d 1 . .
H H4BA 0.527141 0.123326 1.027803 0.016 Uiso calc 1 . .
H H4BB 0.497220 0.182217 1.001913 0.016 Uiso calc 1 . .
C C11B 0.5830(3) 0.1318(3) 0.5646(9) 0.0154(13) Uani d 1 . .
H H11C 0.591797 0.085852 0.573045 0.019 Uiso calc 1 . .
H H11D 0.612888 0.155762 0.534459 0.019 Uiso calc 1 . .
C C12B 0.5411(3) 0.1412(3) 0.4428(7) 0.0171(13) Uani d 1 . .
H H12C 0.549669 0.122034 0.340388 0.021 Uiso calc 1 . .
H H12D 0.534752 0.187439 0.425888 0.021 Uiso calc 1 . .
C C13B 0.4103(3) 0.1158(4) 0.9221(9) 0.0161(13) Uani d 1 . .
H H13C 0.381676 0.089673 0.953369 0.019 Uiso calc 1 . .
H H13D 0.399889 0.161305 0.917818 0.019 Uiso calc 1 . .
C C14B 0.4548(3) 0.1071(4) 1.0404(8) 0.0221(14) Uani d 1 . .
H H14C 0.447085 0.125292 1.144595 0.027 Uiso calc 1 . .
H H14D 0.462008 0.060904 1.055028 0.027 Uiso calc 1 . .
C C1B 0.6625(2) 0.4018(2) 0.7429(6) 0.0102(4) Uani d 0.591(19) B 1
C C2B 0.6758(2) 0.3377(2) 0.7682(6) 0.0106(4) Uani d 0.591(19) B 1
C C3B 0.7066(4) 0.3136(4) 0.8906(10) 0.0107(5) Uani d 0.591(19) B 1
H H3B 0.713114 0.269087 0.901114 0.013 Uiso calc 0.591(19) B 1
C C4B 0.7276(4) 0.3579(5) 0.9978(10) 0.0108(5) Uani d 0.591(19) B 1
H H4B 0.750458 0.344503 1.081797 0.013 Uiso calc 0.591(19) B 1
C C5B 0.7145(4) 0.4224(5) 0.9804(11) 0.0107(5) Uani d 0.591(19) B 1
H H5B 0.728121 0.452487 1.055735 0.013 Uiso calc 0.591(19) B 1
C C6B 0.6825(5) 0.4438(4) 0.8574(12) 0.0106(5) Uani d 0.591(19) B 1
H H6B 0.674071 0.487955 0.850870 0.013 Uiso calc 0.591(19) B 1
C C7B 0.6310(7) 0.4229(13) 0.5960(10) 0.0102(5) Uani d 0.591(19) B 1
N N8B 0.6529(4) 0.2899(4) 0.6573(11) 0.0111(5) Uani d 0.591(19) B 1
O O71B 0.6474(5) 0.4129(6) 0.4634(13) 0.0105(9) Uani d 0.591(19) B 1
O O72B 0.5899(4) 0.4499(6) 0.6186(14) 0.0098(9) Uani d 0.591(19) B 1
O O81B 0.6092(4) 0.2968(6) 0.6063(12) 0.0109(9) Uani d 0.591(19) B 1
O O82B 0.6781(3) 0.2426(4) 0.6213(12) 0.0131(9) Uani d 0.591(19) B 1
C C1G 0.6625(2) 0.4018(2) 0.7429(6) 0.0102(4) Uani d 0.409(19) B 2
C C2G 0.6758(2) 0.3377(2) 0.7682(6) 0.0106(4) Uani d 0.409(19) B 2
C C3G 0.7112(6) 0.3263(7) 0.8914(15) 0.0108(5) Uani d 0.409(19) B 2
H H3G 0.723105 0.283923 0.909890 0.013 Uiso calc 0.409(19) B 2
C C4G 0.7297(5) 0.3758(7) 0.9888(16) 0.0110(5) Uani d 0.409(19) B 2
H H4G 0.754418 0.366033 1.070851 0.013 Uiso calc 0.409(19) B 2
C C5G 0.7137(6) 0.4388(7) 0.9714(16) 0.0108(5) Uani d 0.409(19) B 2
H H5G 0.725074 0.471568 1.042973 0.013 Uiso calc 0.409(19) B 2
C C6G 0.6801(8) 0.4509(5) 0.8428(18) 0.0105(5) Uani d 0.409(19) B 2
H H6G 0.668933 0.493466 0.822825 0.013 Uiso calc 0.409(19) B 2
C C7G 0.6322(10) 0.4214(18) 0.5917(14) 0.0101(5) Uani d 0.409(19) B 2
N N8G 0.6527(5) 0.2851(5) 0.6764(16) 0.0111(5) Uani d 0.409(19) B 2
O O71G 0.6525(7) 0.4050(8) 0.4693(18) 0.0103(10) Uani d 0.409(19) B 2
O O72G 0.5939(6) 0.4560(8) 0.603(2) 0.0097(10) Uani d 0.409(19) B 2
O O81G 0.6082(5) 0.2910(9) 0.6290(18) 0.0112(10) Uani d 0.409(19) B 2
O O82G 0.6783(4) 0.2361(5) 0.6735(18) 0.0128(10) Uani d 0.409(19) B 2
C C1A 0.3417(2) 0.1623(2) 0.2578(6) 0.0152(4) Uani d 0.601(9) C 1
C C2A 0.3179(5) 0.1062(4) 0.2068(14) 0.0158(5) Uani d 0.601(9) C 1
C C3A 0.2819(4) 0.1031(5) 0.0828(11) 0.0157(6) Uani d 0.601(9) C 1
H H3A 0.265887 0.063868 0.053660 0.019 Uiso calc 0.601(9) C 1
C C4A 0.2702(4) 0.1593(5) 0.0027(11) 0.0159(6) Uani d 0.601(9) C 1
H H4A 0.245408 0.159014 -0.083011 0.019 Uiso calc 0.601(9) C 1
C C5A 0.2941(4) 0.2164(5) 0.0459(11) 0.0157(6) Uani d 0.601(9) C 1
H H5A 0.286164 0.254408 -0.012146 0.019 Uiso calc 0.601(9) C 1
C C6A 0.3296(5) 0.2183(4) 0.1730(12) 0.0154(5) Uani d 0.601(9) C 1
H H6A 0.345530 0.257556 0.202300 0.018 Uiso calc 0.601(9) C 1
C C7A 0.3746(5) 0.1699(8) 0.4095(10) 0.0153(6) Uani d 0.601(9) C 1
N N8A 0.3354(3) 0.0455(4) 0.2762(11) 0.0171(6) Uani d 0.601(9) C 1
O O71A 0.3590(4) 0.1453(4) 0.5321(10) 0.0160(9) Uani d 0.601(9) C 1
O O72A 0.4171(4) 0.1964(5) 0.3989(16) 0.0155(10) Uani d 0.601(9) C 1
O O81A 0.3057(3) 0.0005(3) 0.2881(11) 0.0202(9) Uani d 0.601(9) C 1
O O82A 0.3802(3) 0.0417(4) 0.3236(10) 0.0193(9) Uani d 0.601(9) C 1
C C1F 0.3417(2) 0.1623(2) 0.2578(6) 0.0152(4) Uani d 0.399(9) C 2
C C2F 0.3231(7) 0.1000(4) 0.225(2) 0.0159(5) Uani d 0.399(9) C 2
C C3F 0.2893(6) 0.0852(7) 0.0989(16) 0.0159(6) Uani d 0.399(9) C 2
H H3F 0.277381 0.042728 0.083386 0.019 Uiso calc 0.399(9) C 2
C C4F 0.2734(6) 0.1340(7) -0.0043(16) 0.0159(6) Uani d 0.399(9) C 2
H H4F 0.250795 0.125302 -0.092963 0.019 Uiso calc 0.399(9) C 2
C C5F 0.2910(6) 0.1957(7) 0.0244(16) 0.0157(6) Uani d 0.399(9) C 2
H H5F 0.279348 0.229331 -0.044119 0.019 Uiso calc 0.399(9) C 2
C C6F 0.3252(7) 0.2097(6) 0.1502(17) 0.0154(6) Uani d 0.399(9) C 2
H H6F 0.337521 0.252187 0.163207 0.018 Uiso calc 0.399(9) C 2
C C7F 0.3737(7) 0.1752(12) 0.4088(13) 0.0153(6) Uani d 0.399(9) C 2
N N8F 0.3431(4) 0.0451(5) 0.3204(16) 0.0169(6) Uani d 0.399(9) C 2
O O71F 0.3543(5) 0.1626(6) 0.5361(15) 0.0152(10) Uani d 0.399(9) C 2
O O72F 0.4133(6) 0.2073(7) 0.393(2) 0.0154(10) Uani d 0.399(9) C 2
O O81F 0.3166(4) -0.0008(5) 0.3512(16) 0.0190(9) Uani d 0.399(9) C 2
O O82F 0.3868(4) 0.0483(6) 0.3765(15) 0.0187(10) Uani d 0.399(9) C 2
C C1C 0.6565(2) 0.0820(2) 1.2352(7) 0.0121(4) Uani d 0.794(10) D 1
C C2C 0.6821(3) 0.1344(3) 1.3002(9) 0.0125(5) Uani d 0.794(10) D 1
C C3C 0.7183(3) 0.1298(3) 1.4243(8) 0.0126(5) Uani d 0.794(10) D 1
H H3C 0.734927 0.167092 1.464820 0.015 Uiso calc 0.794(10) D 1
C C4C 0.7299(3) 0.0706(4) 1.4880(8) 0.0126(5) Uani d 0.794(10) D 1
H H4C 0.755042 0.066097 1.571790 0.015 Uiso calc 0.794(10) D 1
C C5C 0.7036(3) 0.0167(3) 1.4261(8) 0.0124(5) Uani d 0.794(10) D 1
H H5C 0.710592 -0.024318 1.470813 0.015 Uiso calc 0.794(10) D 1
C C6C 0.6679(4) 0.0225(3) 1.3015(9) 0.0121(5) Uani d 0.794(10) D 1
H H6C 0.650997 -0.014499 1.260819 0.014 Uiso calc 0.794(10) D 1
C C7C 0.6219(4) 0.0840(7) 1.0855(12) 0.0123(5) Uani d 0.794(10) D 1
N N8C 0.6677(3) 0.1993(3) 1.2447(8) 0.0133(5) Uani d 0.794(10) D 1
O O71C 0.5823(3) 0.0503(3) 1.0884(10) 0.0129(9) Uani d 0.794(10) D 1
O O72C 0.6380(3) 0.1118(3) 0.9677(8) 0.0142(9) Uani d 0.794(10) D 1
O O81C 0.6224(2) 0.2084(2) 1.2129(7) 0.0151(8) Uani d 0.794(10) D 1
O O82C 0.7004(2) 0.2407(2) 1.2412(7) 0.0172(8) Uani d 0.794(10) D 1
C C1H 0.6565(2) 0.0820(2) 1.2352(7) 0.0121(4) Uani d 0.206(10) D 2
C C2H 0.6740(11) 0.1416(6) 1.285(3) 0.0126(5) Uani d 0.206(10) D 2
C C3H 0.7100(10) 0.1454(11) 1.409(3) 0.0126(5) Uani d 0.206(10) D 2
H H3H 0.725396 0.185376 1.433505 0.015 Uiso calc 0.206(10) D 2
C C4H 0.7237(10) 0.0926(12) 1.497(3) 0.0126(6) Uani d 0.206(10) D 2
H H4H 0.746643 0.096325 1.586691 0.015 Uiso calc 0.206(10) D 2
C C5H 0.7034(11) 0.0325(11) 1.451(3) 0.0124(6) Uani d 0.206(10) D 2
H H5H 0.713171 -0.004612 1.510462 0.015 Uiso calc 0.206(10) D 2
C C6H 0.6692(15) 0.0272(8) 1.321(4) 0.0122(5) Uani d 0.206(10) D 2
H H6H 0.654864 -0.013013 1.291386 0.015 Uiso calc 0.206(10) D 2
C C7H 0.6201(15) 0.082(3) 1.088(4) 0.0124(5) Uani d 0.206(10) D 2
N N8H 0.6538(8) 0.2019(8) 1.211(3) 0.0135(6) Uani d 0.206(10) D 2
O O71H 0.5758(9) 0.0596(13) 1.097(4) 0.0124(10) Uani d 0.206(10) D 2
O O72H 0.6288(10) 0.1206(12) 0.978(3) 0.0128(10) Uani d 0.206(10) D 2
O O81H 0.6090(8) 0.2047(10) 1.160(3) 0.0144(10) Uani d 0.206(10) D 2
O O82H 0.6831(9) 0.2480(9) 1.210(3) 0.0151(9) Uani d 0.206(10) D 2
O O1W 0.47408(19) 0.2612(2) 0.1831(6) 0.0168(10) Uani d 1 . .
H H1WA 0.461064 0.235558 0.247176 0.025 Uiso d 1 . .
H H1WB 0.452828 0.270177 0.107484 0.025 Uiso d 1 . .
O O2W 0.52864(19) 0.0129(2) 0.8172(6) 0.0156(9) Uani d 1 . .
H H2WA 0.551709 0.034405 0.872122 0.023 Uiso d 1 . .
H H2WB 0.555603 -0.004257 0.739509 0.023 Uiso d 1 . .
O O3W 0.47048(19) 0.2395(2) 0.6668(6) 0.0154(9) Uani d 1 . .
H H3WA 0.457633 0.266081 0.728823 0.023 Uiso d 1 . .
H H3WB 0.443693 0.236396 0.608247 0.023 Uiso d 1 . .
O O4W 0.53815(18) 0.4895(2) 0.3438(5) 0.0133(9) Uani d 1 . .
H H4WA 0.553913 0.480466 0.431416 0.020 Uiso d 1 . .
H H4WB 0.558611 0.503253 0.278334 0.020 Uiso 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'
Cu Cu 0.3201 1.2651 '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'
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
H1AA N1A H1AB 108.4 ?
Cu1A N1A H1AA 110.0 ?
Cu1A N1A H1AB 110.0 ?
C11A N1A H1AA 110.0 ?
C11A N1A H1AB 110.0 ?
C11A N1A Cu1A 108.6(4) ?
N1A Cu1A N2A 85.1(2) y
N1A Cu1A N3A 178.9(2) ?
N1A Cu1A N4A 94.7(2) ?
N1A Cu1A O1W 91.18(19) ?
N1A Cu1A O4W 91.14(19) ?
N2A Cu1A O1W 83.3(2) ?
N2A Cu1A O4W 97.5(2) ?
N3A Cu1A N2A 95.1(2) ?
N3A Cu1A N4A 85.2(2) y
N3A Cu1A O1W 89.89(19) ?
N3A Cu1A O4W 87.80(19) ?
N4A Cu1A N2A 178.6(3) ?
N4A Cu1A O1W 95.3(2) ?
N4A Cu1A O4W 83.9(2) ?
O4W Cu1A O1W 177.6(2) y
Cu1A N2A H2AA 110.2 ?
Cu1A N2A H2AB 110.2 ?
H2AA N2A H2AB 108.5 ?
C12A N2A Cu1A 107.4(4) ?
C12A N2A H2AA 110.2 ?
C12A N2A H2AB 110.2 ?
Cu1A N3A H3AA 110.0 ?
Cu1A N3A H3AB 110.0 ?
H3AA N3A H3AB 108.4 ?
C13A N3A Cu1A 108.3(4) ?
C13A N3A H3AA 110.0 ?
C13A N3A H3AB 110.0 ?
Cu1A N4A H4AA 110.0 ?
Cu1A N4A H4AB 110.0 ?
H4AA N4A H4AB 108.4 ?
C14A N4A Cu1A 108.4(4) ?
C14A N4A H4AA 110.0 ?
C14A N4A H4AB 110.0 ?
N1A C11A H11A 110.0 ?
N1A C11A H11B 110.0 ?
N1A C11A C12A 108.4(6) ?
H11A C11A H11B 108.4 ?
C12A C11A H11A 110.0 ?
C12A C11A H11B 110.0 ?
N2A C12A C11A 107.2(5) ?
N2A C12A H12A 110.3 ?
N2A C12A H12B 110.3 ?
C11A C12A H12A 110.3 ?
C11A C12A H12B 110.3 ?
H12A C12A H12B 108.5 ?
N3A C13A H13A 110.1 ?
N3A C13A H13B 110.1 ?
N3A C13A C14A 107.9(6) ?
H13A C13A H13B 108.4 ?
C14A C13A H13A 110.1 ?
C14A C13A H13B 110.1 ?
N4A C14A C13A 107.2(5) ?
N4A C14A H14A 110.3 ?
N4A C14A H14B 110.3 ?
C13A C14A H14A 110.3 ?
C13A C14A H14B 110.3 ?
H14A C14A H14B 108.5 ?
C2D C1D C6D 116.1(7) ?
C2D C1D C7D 128.2(6) ?
C6D C1D C7D 115.5(6) ?
C1D C2D C3D 123.4(8) ?
C1D C2D N8D 117.6(7) ?
C3D C2D N8D 118.8(8) ?
C2D C3D H3D 120.9 ?
C4D C3D C2D 118.2(10) ?
C4D C3D H3D 120.9 ?
C3D C4D H4D 119.6 ?
C5D C4D C3D 120.7(9) ?
C5D C4D H4D 119.6 ?
C4D C5D H5D 119.1 ?
C4D C5D C6D 121.8(10) ?
C6D C5D H5D 119.1 ?
C1D C6D H6D 120.2 ?
C5D C6D C1D 119.7(9) ?
C5D C6D H6D 120.2 ?
O71D C7D C1D 115.1(10) ?
O72D C7D C1D 118.9(8) ?
O72D C7D O71D 126.0(11) ?
O81D N8D C2D 118.2(9) ?
O82D N8D C2D 116.1(8) ?
O82D N8D O81D 125.6(9) ?
C2E C1E C7E 118.8(7) ?
C6E C1E C2E 113.1(8) ?
C6E C1E C7E 128.0(8) ?
C1E C2E C3E 123.3(10) ?
C1E C2E N8E 122.3(9) ?
C3E C2E N8E 114.2(9) ?
C2E C3E H3E 120.4 ?
C4E C3E C2E 119.3(12) ?
C4E C3E H3E 120.4 ?
C3E C4E H4E 120.6 ?
C5E C4E C3E 118.8(11) ?
C5E C4E H4E 120.6 ?
C4E C5E H5E 118.8 ?
C4E C5E C6E 122.4(12) ?
C6E C5E H5E 118.8 ?
C1E C6E C5E 123.2(11) ?
C1E C6E H6E 118.4 ?
C5E C6E H6E 118.4 ?
O71E C7E C1E 119.3(12) ?
O72E C7E C1E 112.8(10) ?
O72E C7E O71E 127.8(15) ?
O81E N8E C2E 118.5(11) ?
O81E N8E O82E 122.1(12) ?
O82E N8E C2E 119.4(11) ?
H1BA N1B H1BB 108.4 ?
Cu1B N1B H1BA 110.1 ?
Cu1B N1B H1BB 110.1 ?
C11B N1B H1BA 110.1 ?
C11B N1B H1BB 110.1 ?
C11B N1B Cu1B 108.1(4) ?
N1B Cu1B N2B 84.8(2) y
N1B Cu1B N3B 179.5(3) ?
N1B Cu1B N4B 94.8(2) ?
N1B Cu1B O2W 90.9(2) ?
N1B Cu1B O3W 85.4(2) ?
N2B Cu1B O2W 94.9(2) ?
N2B Cu1B O3W 85.2(2) ?
N3B Cu1B N2B 95.4(2) ?
N3B Cu1B N4B 85.0(2) y
N3B Cu1B O2W 89.6(2) ?
N3B Cu1B O3W 94.1(2) ?
N4B Cu1B N2B 179.3(3) ?
N4B Cu1B O2W 84.6(2) ?
N4B Cu1B O3W 95.3(2) ?
O2W Cu1B O3W 176.3(2) y
Cu1B N2B H2BA 110.3 ?
Cu1B N2B H2BB 110.3 ?
H2BA N2B H2BB 108.5 ?
C12B N2B Cu1B 107.1(4) ?
C12B N2B H2BA 110.3 ?
C12B N2B H2BB 110.3 ?
Cu1B N3B H3BA 109.9 ?
Cu1B N3B H3BB 109.9 ?
H3BA N3B H3BB 108.3 ?
C13B N3B Cu1B 108.9(4) ?
C13B N3B H3BA 109.9 ?
C13B N3B H3BB 109.9 ?
Cu1B N4B H4BA 110.2 ?
Cu1B N4B H4BB 110.2 ?
H4BA N4B H4BB 108.5 ?
C14B N4B Cu1B 107.4(4) ?
C14B N4B H4BA 110.2 ?
C14B N4B H4BB 110.2 ?
N1B C11B H11C 110.1 ?
N1B C11B H11D 110.1 ?
N1B C11B C12B 108.0(6) ?
H11C C11B H11D 108.4 ?
C12B C11B H11C 110.1 ?
C12B C11B H11D 110.1 ?
N2B C12B H12C 110.1 ?
N2B C12B H12D 110.1 ?
C11B C12B N2B 107.9(5) ?
C11B C12B H12C 110.1 ?
C11B C12B H12D 110.1 ?
H12C C12B H12D 108.4 ?
N3B C13B H13C 110.3 ?
N3B C13B H13D 110.3 ?
N3B C13B C14B 106.9(6) ?
H13C C13B H13D 108.6 ?
C14B C13B H13C 110.3 ?
C14B C13B H13D 110.3 ?
N4B C14B C13B 109.1(6) ?
N4B C14B H14C 109.9 ?
N4B C14B H14D 109.9 ?
C13B C14B H14C 109.9 ?
C13B C14B H14D 109.9 ?
H14C C14B H14D 108.3 ?
C2B C1B C7B 121.7(11) ?
C6B C1B C2B 114.5(5) ?
C6B C1B C7B 123.7(11) ?
C1B C2B N8B 117.3(5) ?
C3B C2B C1B 126.8(6) ?
C3B C2B N8B 115.8(6) ?
C2B C3B H3B 121.8 ?
C2B C3B C4B 116.5(7) ?
C4B C3B H3B 121.8 ?
C3B C4B H4B 120.5 ?
C3B C4B C5B 119.0(8) ?
C5B C4B H4B 120.5 ?
C4B C5B H5B 118.9 ?
C6B C5B C4B 122.1(8) ?
C6B C5B H5B 118.9 ?
C1B C6B H6B 119.5 ?
C5B C6B C1B 120.9(7) ?
C5B C6B H6B 119.5 ?
O71B C7B C1B 118.3(9) ?
O71B C7B O72B 124.7(9) ?
O72B C7B C1B 117.0(9) ?
O81B N8B C2B 119.5(8) ?
O81B N8B O82B 121.7(9) ?
O82B N8B C2B 118.8(7) ?
C2G C1G C7G 120.1(14) ?
C6G C1G C2G 122.7(6) ?
C6G C1G C7G 116.9(15) ?
C1G C2G N8G 122.9(6) ?
C3G C2G C1G 115.8(7) ?
C3G C2G N8G 121.2(7) ?
C2G C3G H3G 119.4 ?
C2G C3G C4G 121.2(10) ?
C4G C3G H3G 119.4 ?
C3G C4G H4G 118.5 ?
C5G C4G C3G 123.1(11) ?
C5G C4G H4G 118.5 ?
C4G C5G H5G 122.1 ?
C4G C5G C6G 115.8(11) ?
C6G C5G H5G 122.1 ?
C1G C6G H6G 119.4 ?
C5G C6G C1G 121.2(10) ?
C5G C6G H6G 119.4 ?
O71G C7G C1G 112.5(12) ?
O71G C7G O72G 128.1(12) ?
O72G C7G C1G 119.0(13) ?
O81G N8G C2G 117.8(11) ?
O82G N8G C2G 114.6(10) ?
O82G N8G O81G 126.9(12) ?
C2A C1A C6A 117.3(6) ?
C2A C1A C7A 125.6(7) ?
C6A C1A C7A 116.6(8) ?
C1A C2A N8A 118.5(6) ?
C3A C2A C1A 124.1(7) ?
C3A C2A N8A 117.0(7) ?
C2A C3A H3A 121.4 ?
C2A C3A C4A 117.3(8) ?
C4A C3A H3A 121.4 ?
C3A C4A H4A 119.6 ?
C3A C4A C5A 120.8(8) ?
C5A C4A H4A 119.6 ?
C4A C5A H5A 119.7 ?
C6A C5A C4A 120.6(8) ?
C6A C5A H5A 119.7 ?
C1A C6A H6A 120.1 ?
C5A C6A C1A 119.8(8) ?
C5A C6A H6A 120.1 ?
O71A C7A C1A 116.5(8) ?
O71A C7A O72A 125.7(9) ?
O72A C7A C1A 117.5(9) ?
O81A N8A C2A 119.9(8) ?
O81A N8A O82A 122.5(8) ?
O82A N8A C2A 117.6(7) ?
C2F C1F C7F 120.1(10) ?
C6F C1F C2F 115.7(7) ?
C6F C1F C7F 124.0(11) ?
C1F C2F N8F 119.8(8) ?
C3F C2F C1F 124.0(9) ?
C3F C2F N8F 116.1(9) ?
C2F C3F H3F 120.7 ?
C2F C3F C4F 118.5(11) ?
C4F C3F H3F 120.7 ?
C3F C4F H4F 120.5 ?
C5F C4F C3F 118.9(11) ?
C5F C4F H4F 120.5 ?
C4F C5F H5F 119.0 ?
C4F C5F C6F 122.0(11) ?
C6F C5F H5F 119.0 ?
C1F C6F H6F 119.6 ?
C5F C6F C1F 120.9(11) ?
C5F C6F H6F 119.6 ?
O71F C7F C1F 116.2(11) ?
O71F C7F O72F 126.6(14) ?
O72F C7F C1F 116.1(12) ?
O81F N8F C2F 121.7(11) ?
O81F N8F O82F 120.4(11) ?
O82F N8F C2F 117.8(11) ?
C2C C1C C6C 117.1(5) ?
C2C C1C C7C 124.6(7) ?
C6C C1C C7C 117.8(7) ?
C1C C2C C3C 123.4(6) ?
C1C C2C N8C 119.1(5) ?
C3C C2C N8C 117.3(5) ?
C2C C3C H3C 120.4 ?
C4C C3C C2C 119.1(6) ?
C4C C3C H3C 120.4 ?
C3C C4C H4C 120.7 ?
C3C C4C C5C 118.5(6) ?
C5C C4C H4C 120.7 ?
C4C C5C H5C 119.4 ?
C6C C5C C4C 121.1(6) ?
C6C C5C H5C 119.4 ?
C1C C6C H6C 119.7 ?
C5C C6C C1C 120.7(6) ?
C5C C6C H6C 119.7 ?
O71C C7C C1C 115.8(7) ?
O72C C7C C1C 116.8(7) ?
O72C C7C O71C 126.8(7) ?
O81C N8C C2C 116.2(6) ?
O82C N8C C2C 118.7(6) ?
O82C N8C O81C 125.0(6) ?
C2H C1H C7H 116(2) ?
C6H C1H C2H 121.2(12) ?
C6H C1H C7H 123(2) ?
C1H C2H N8H 121.7(14) ?
C3H C2H C1H 119.2(14) ?
C3H C2H N8H 119.1(14) ?
C2H C3H H3H 119.4 ?
C4H C3H C2H 121.2(18) ?
C4H C3H H3H 119.4 ?
C3H C4H H4H 120.5 ?
C3H C4H C5H 119.0(18) ?
C5H C4H H4H 120.5 ?
C4H C5H H5H 119.7 ?
C6H C5H C4H 120.6(19) ?
C6H C5H H5H 119.7 ?
C1H C6H C5H 118.3(17) ?
C1H C6H H6H 120.8 ?
C5H C6H H6H 120.8 ?
O71H C7H C1H 120(2) ?
O72H C7H C1H 117.4(19) ?
O72H C7H O71H 119(3) ?
O81H N8H C2H 119.9(17) ?
O82H N8H C2H 116.5(17) ?
O82H N8H O81H 123.5(18) ?
Cu1A O1W H1WA 124.2 ?
Cu1A O1W H1WB 101.4 ?
H1WA O1W H1WB 109.5 ?
Cu1B O2W H2WA 82.9 ?
Cu1B O2W H2WB 112.6 ?
H2WA O2W H2WB 90.8 ?
Cu1B O3W H3WA 125.0 ?
Cu1B O3W H3WB 106.4 ?
H3WA O3W H3WB 92.7 ?
Cu1A O4W H4WA 99.0 ?
Cu1A O4W H4WB 109.8 ?
H4WA O4W H4WB 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1A H1AA 0.9100 ?
N1A H1AB 0.9100 ?
N1A Cu1A 1.991(6) y
N1A C11A 1.487(9) ?
Cu1A N2A 2.044(5) y
Cu1A N3A 2.012(6) y
Cu1A N4A 2.017(5) y
Cu1A O1W 2.621(5) y
Cu1A O4W 2.599(5) y
N2A H2AA 0.9100 ?
N2A H2AB 0.9100 ?
N2A C12A 1.480(9) ?
N3A H3AA 0.9100 ?
N3A H3AB 0.9100 ?
N3A C13A 1.479(9) ?
N4A H4AA 0.9100 ?
N4A H4AB 0.9100 ?
N4A C14A 1.474(9) ?
C11A H11A 0.9900 ?
C11A H11B 0.9900 ?
C11A C12A 1.510(9) ?
C12A H12A 0.9900 ?
C12A H12B 0.9900 ?
C13A H13A 0.9900 ?
C13A H13B 0.9900 ?
C13A C14A 1.531(9) ?
C14A H14A 0.9900 ?
C14A H14B 0.9900 ?
C1D C2D 1.357(10) ?
C1D C6D 1.416(10) ?
C1D C7D 1.492(8) ?
C2D C3D 1.407(10) ?
C2D N8D 1.439(11) ?
C3D H3D 0.9500 ?
C3D C4D 1.366(14) ?
C4D H4D 0.9500 ?
C4D C5D 1.319(14) ?
C5D H5D 0.9500 ?
C5D C6D 1.402(11) ?
C6D H6D 0.9500 ?
C7D O71D 1.277(10) ?
C7D O72D 1.238(9) ?
N8D O81D 1.234(9) ?
N8D O82D 1.225(9) ?
C1E C2E 1.405(11) ?
C1E C6E 1.395(11) ?
C1E C7E 1.492(8) ?
C2E C3E 1.414(12) ?
C2E N8E 1.467(12) ?
C3E H3E 0.9500 ?
C3E C4E 1.385(15) ?
C4E H4E 0.9500 ?
C4E C5E 1.315(16) ?
C5E H5E 0.9500 ?
C5E C6E 1.395(13) ?
C6E H6E 0.9500 ?
C7E O71E 1.277(11) ?
C7E O72E 1.252(11) ?
N8E O81E 1.223(11) ?
N8E O82E 1.226(11) ?
N1B H1BA 0.9100 ?
N1B H1BB 0.9100 ?
N1B Cu1B 1.999(6) y
N1B C11B 1.478(9) ?
Cu1B N2B 2.050(5) y
Cu1B N3B 2.004(6) y
Cu1B N4B 2.031(5) y
Cu1B O2W 2.557(5) y
Cu1B O3W 2.564(5) y
N2B H2BA 0.9100 ?
N2B H2BB 0.9100 ?
N2B C12B 1.497(9) ?
N3B H3BA 0.9100 ?
N3B H3BB 0.9100 ?
N3B C13B 1.475(9) ?
N4B H4BA 0.9100 ?
N4B H4BB 0.9100 ?
N4B C14B 1.468(10) ?
C11B H11C 0.9900 ?
C11B H11D 0.9900 ?
C11B C12B 1.487(10) ?
C12B H12C 0.9900 ?
C12B H12D 0.9900 ?
C13B H13C 0.9900 ?
C13B H13D 0.9900 ?
C13B C14B 1.517(11) ?
C14B H14C 0.9900 ?
C14B H14D 0.9900 ?
C1B C2B 1.400(5) ?
C1B C6B 1.388(7) ?
C1B C7B 1.521(8) ?
C2B C3B 1.375(7) ?
C2B N8B 1.475(8) ?
C3B H3B 0.9500 ?
C3B C4B 1.387(8) ?
C4B H4B 0.9500 ?
C4B C5B 1.399(8) ?
C5B H5B 0.9500 ?
C5B C6B 1.379(8) ?
C6B H6B 0.9500 ?
C7B O71B 1.242(8) ?
C7B O72B 1.261(8) ?
N8B O81B 1.231(8) ?
N8B O82B 1.244(8) ?
C1G C2G 1.400(5) ?
C1G C6G 1.391(8) ?
C1G C7G 1.524(9) ?
C2G C3G 1.383(8) ?
C2G N8G 1.459(9) ?
C3G H3G 0.9500 ?
C3G C4G 1.393(9) ?
C4G H4G 0.9500 ?
C4G C5G 1.389(10) ?
C5G H5G 0.9500 ?
C5G C6G 1.389(9) ?
C6G H6G 0.9500 ?
C7G O71G 1.243(9) ?
C7G O72G 1.263(9) ?
N8G O81G 1.239(9) ?
N8G O82G 1.235(9) ?
C1A C2A 1.390(8) ?
C1A C6A 1.400(8) ?
C1A C7A 1.517(8) ?
C2A C3A 1.379(9) ?
C2A N8A 1.463(9) ?
C3A H3A 0.9500 ?
C3A C4A 1.382(10) ?
C4A H4A 0.9500 ?
C4A C5A 1.393(10) ?
C5A H5A 0.9500 ?
C5A C6A 1.387(9) ?
C6A H6A 0.9500 ?
C7A O71A 1.249(8) ?
C7A O72A 1.271(8) ?
N8A O81A 1.239(8) ?
N8A O82A 1.244(8) ?
C1F C2F 1.414(9) ?
C1F C6F 1.398(9) ?
C1F C7F 1.514(9) ?
C2F C3F 1.390(10) ?
C2F N8F 1.480(10) ?
C3F H3F 0.9500 ?
C3F C4F 1.390(11) ?
C4F H4F 0.9500 ?
C4F C5F 1.389(12) ?
C5F H5F 0.9500 ?
C5F C6F 1.389(10) ?
C6F H6F 0.9500 ?
C7F O71F 1.247(9) ?
C7F O72F 1.268(9) ?
N8F O81F 1.231(10) ?
N8F O82F 1.238(10) ?
C1C C2C 1.386(8) ?
C1C C6C 1.388(7) ?
C1C C7C 1.519(8) ?
C2C C3C 1.386(9) ?
C2C N8C 1.479(8) ?
C3C H3C 0.9500 ?
C3C C4C 1.377(9) ?
C4C H4C 0.9500 ?
C4C C5C 1.411(10) ?
C5C H5C 0.9500 ?
C5C C6C 1.382(8) ?
C6C H6C 0.9500 ?
C7C O71C 1.275(8) ?
C7C O72C 1.249(8) ?
N8C O81C 1.239(8) ?
N8C O82C 1.233(8) ?
C1H C2H 1.386(13) ?
C1H C6H 1.385(13) ?
C1H C7H 1.529(13) ?
C2H C3H 1.380(14) ?
C2H N8H 1.490(14) ?
C3H H3H 0.9500 ?
C3H C4H 1.366(16) ?
C4H H4H 0.9500 ?
C4H C5H 1.412(15) ?
C5H H5H 0.9500 ?
C5H C6H 1.393(14) ?
C6H H6H 0.9500 ?
C7H O71H 1.281(14) ?
C7H O72H 1.260(14) ?
N8H O81H 1.251(15) ?
N8H O82H 1.242(14) ?
O1W H1WA 0.8505 ?
O1W H1WB 0.8491 ?
O2W H2WA 0.8734 ?
O2W H2WB 1.0656 ?
O3W H3WA 0.8500 ?
O3W H3WB 0.8478 ?
O4W H4WA 0.8497 ?
O4W H4WB 0.8500 ?
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
N1A H1AA O71B . 0.91 1.98 2.881(14) 171.5 yes
N3A H3AB O72D . 0.91 1.90 2.809(11) 174.4 yes
N1B H1BB O72C . 0.91 1.99 2.902(8) 174.2 yes
N1B H1BB O72H . 0.91 1.86 2.77(2) 172.0 no
N2B H2BB O72A . 0.91 2.02 2.874(12) 155.1 yes
N3B H3BA O71A . 0.91 1.89 2.795(10) 175.9 yes
N4B H4BA O71H . 0.91 1.93 2.79(3) 158.1 no
O1W H1WA O72A . 0.85 1.97 2.794(13) 163.5 yes
O1W H1WA O72F . 0.85 1.92 2.719(18) 156.1 no
O1W H1WB O71D . 0.85 1.94 2.763(19) 162.2 yes
O1W H1WB O71E . 0.85 1.87 2.69(3) 161.5 no
O2W H2WA O71C . 0.87 1.98 2.739(9) 144.5 yes
O2W H2WA O71H . 0.87 2.03 2.78(3) 143.3 no
O2W H2WB O71C 2_554 1.07 1.78 2.803(10) 159.6 yes
O2W H2WB O71H 2_554 1.07 1.78 2.76(3) 151.7 no
O3W H3WA O71D 1_556 0.85 1.92 2.739(15) 160.2 yes
O3W H3WA O71E 1_556 0.85 1.99 2.808(19) 160.7 no
O3W H3WB O72A . 0.85 2.04 2.750(13) 140.6 yes
O3W H3WB O72F . 0.85 2.04 2.774(19) 145.0 no
O4W H4WA O72B . 0.85 1.91 2.753(12) 173.2 yes
O4W H4WA O72G . 0.85 1.82 2.662(17) 172.3 no
O4W H4WB O72B 2_564 0.85 1.90 2.726(13) 164.2 yes
O4W H4WB O72G 2_564 0.85 1.99 2.829(17) 167.9 no
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
N1A C11A C12A N2A 53.3(7)
Cu1A N1A C11A C12A -39.2(6)
Cu1A N2A C12A C11A -40.7(6)
Cu1A N3A C13A C14A 39.2(6)
Cu1A N4A C14A C13A 40.1(6)
N3A C13A C14A N4A -52.8(7)
C1D C2D C3D C4D -2(2)
C1D C2D N8D O81D 31.0(18)
C1D C2D N8D O82D -153.0(12)
C2D C1D C6D C5D -2.9(17)
C2D C1D C7D O71D -130.2(19)
C2D C1D C7D O72D 47.0(15)
C2D C3D C4D C5D -1.6(19)
C3D C2D N8D O81D -143.0(13)
C3D C2D N8D O82D 33.1(18)
C3D C4D C5D C6D 2.4(19)
C4D C5D C6D C1D 0.0(19)
C6D C1D C2D C3D 4(2)
C6D C1D C2D N8D -170.0(12)
C6D C1D C7D O71D 55.8(19)
C6D C1D C7D O72D -127.0(11)
C7D C1D C2D C3D -170.2(11)
C7D C1D C2D N8D 16.1(19)
C7D C1D C6D C5D 171.8(10)
N8D C2D C3D C4D 172.0(12)
C1E C2E C3E C4E -2(3)
C1E C2E N8E O81E 29(3)
C1E C2E N8E O82E -149.5(17)
C2E C1E C6E C5E -1(2)
C2E C1E C7E O71E -127(3)
C2E C1E C7E O72E 57.0(16)
C2E C3E C4E C5E 1(2)
C3E C2E N8E O81E -145.5(16)
C3E C2E N8E O82E 36(2)
C3E C4E C5E C6E -1(2)
C4E C5E C6E C1E 1(3)
C6E C1E C2E C3E 1(2)
C6E C1E C2E N8E -172.6(17)
C6E C1E C7E O71E 58(3)
C6E C1E C7E O72E -118.5(15)
C7E C1E C2E C3E -174.9(15)
C7E C1E C2E N8E 11(2)
C7E C1E C6E C5E 174.8(12)
N8E C2E C3E C4E 172.7(15)
N1B C11B C12B N2B -54.4(7)
Cu1B N1B C11B C12B 43.4(6)
Cu1B N2B C12B C11B 38.0(6)
Cu1B N3B C13B C14B -39.8(6)
Cu1B N4B C14B C13B -39.0(7)
N3B C13B C14B N4B 52.7(7)
C1B C2B C3B C4B -1.7(14)
C1B C2B N8B O81B -36.9(11)
C1B C2B N8B O82B 145.1(8)
C2B C1B C6B C5B 2.6(16)
C2B C1B C7B O71B -60(3)
C2B C1B C7B O72B 120(2)
C2B C3B C4B C5B 3.2(15)
C3B C2B N8B O81B 140.4(10)
C3B C2B N8B O82B -37.5(12)
C3B C4B C5B C6B -1.9(16)
C4B C5B C6B C1B -1.2(19)
C6B C1B C2B C3B -1.2(12)
C6B C1B C2B N8B 175.8(9)
C6B C1B C7B O71B 116(2)
C6B C1B C7B O72B -63(3)
C7B C1B C2B C3B 175.6(12)
C7B C1B C2B N8B -7.5(13)
C7B C1B C6B C5B -174.1(13)
N8B C2B C3B C4B -178.7(9)
C1G C2G C3G C4G 3.7(19)
C1G C2G N8G O81G -32.4(17)
C1G C2G N8G O82G 156.9(11)
C2G C1G C6G C5G 2(3)
C2G C1G C7G O71G -56(4)
C2G C1G C7G O72G 131(3)
C2G C3G C4G C5G 1(3)
C3G C2G N8G O81G 144.9(14)
C3G C2G N8G O82G -25.7(18)
C3G C4G C5G C6G -4(2)
C4G C5G C6G C1G 2(3)
C6G C1G C2G C3G -5.5(16)
C6G C1G C2G N8G 172.0(14)
C6G C1G C7G O71G 118(3)
C6G C1G C7G O72G -56(4)
C7G C1G C2G C3G 167.7(17)
C7G C1G C2G N8G -14.9(17)
C7G C1G C6G C5G -170.9(19)
N8G C2G C3G C4G -173.8(14)
C1A C2A C3A C4A 1.8(19)
C1A C2A N8A O81A 150.2(11)
C1A C2A N8A O82A -28.7(16)
C2A C1A C6A C5A 1.4(16)
C2A C1A C7A O71A -44(2)
C2A C1A C7A O72A 130.7(14)
C2A C3A C4A C5A 0.4(16)
C3A C2A N8A O81A -36.2(17)
C3A C2A N8A O82A 144.9(11)
C3A C4A C5A C6A -1.5(16)
C4A C5A C6A C1A 0.6(17)
C6A C1A C2A C3A -2.7(18)
C6A C1A C2A N8A 170.4(10)
C6A C1A C7A O71A 127.6(14)
C6A C1A C7A O72A -57.6(18)
C7A C1A C2A C3A 168.9(12)
C7A C1A C2A N8A -17.9(18)
C7A C1A C6A C5A -171.0(11)
N8A C2A C3A C4A -171.4(10)
C1F C2F C3F C4F 1(3)
C1F C2F N8F O81F 146.7(16)
C1F C2F N8F O82F -29(2)
C2F C1F C6F C5F 3(2)
C2F C1F C7F O71F -58(3)
C2F C1F C7F O72F 133(2)
C2F C3F C4F C5F -1(3)
C3F C2F N8F O81F -38(2)
C3F C2F N8F O82F 145.7(17)
C3F C4F C5F C6F 2(3)
C4F C5F C6F C1F -3(3)
C6F C1F C2F C3F -2(3)
C6F C1F C2F N8F 172.5(16)
C6F C1F C7F O71F 116(2)
C6F C1F C7F O72F -52(3)
C7F C1F C2F C3F 172.9(18)
C7F C1F C2F N8F -13(2)
C7F C1F C6F C5F -172.0(16)
N8F C2F C3F C4F -173.4(16)
C1C C2C C3C C4C -0.1(12)
C1C C2C N8C O81C 36.2(10)
C1C C2C N8C O82C -147.5(7)
C2C C1C C6C C5C -0.5(13)
C2C C1C C7C O71C -140.6(11)
C2C C1C C7C O72C 48(2)
C2C C3C C4C C5C -1.2(11)
C3C C2C N8C O81C -139.0(7)
C3C C2C N8C O82C 37.3(11)
C3C C4C C5C C6C 1.7(11)
C4C C5C C6C C1C -0.8(14)
C6C C1C C2C C3C 1.0(13)
C6C C1C C2C N8C -173.9(8)
C6C C1C C7C O71C 47.3(18)
C6C C1C C7C O72C -124.6(13)
C7C C1C C2C C3C -171.2(10)
C7C C1C C2C N8C 13.9(14)
C7C C1C C6C C5C 172.3(10)
N8C C2C C3C C4C 174.8(7)
C1H C2H C3H C4H -9(5)
C1H C2H N8H O81H 32(4)
C1H C2H N8H O82H -150(3)
C2H C1H C6H C5H -5(5)
C2H C1H C7H O71H -120(5)
C2H C1H C7H O72H 39(6)
C2H C3H C4H C5H 5(5)
C3H C2H N8H O81H -145(3)
C3H C2H N8H O82H 32(4)
C3H C4H C5H C6H -1(5)
C4H C5H C6H C1H 1(5)
C6H C1H C2H C3H 9(4)
C6H C1H C2H N8H -169(3)
C6H C1H C7H O71H 56(7)
C6H C1H C7H O72H -145(5)
C7H C1H C2H C3H -175(3)
C7H C1H C2H N8H 7(4)
C7H C1H C6H C5H 179(4)
N8H C2H C3H C4H 169(3)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(2)
2 0.49(2)

_cod_database_fobs_code 2243228
