#------------------------------------------------------------------------------
#$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $
#$Revision: 292001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312514.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_2312514
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Commons, Christopher J.'
'Hudson, Timothy A.'
'Sanchez-Arlt, Robin'
_publ_section_title
;
 Supramolecular hydrogen-bonded networks formed from copper(II)
 carboxylate dimers.
;
_journal_coeditor_code           JX3083
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624004534
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C8 H20 N)2 [Cu2 (C7 H5 O3)4 (H2 O)2] (N O3)2'
_chemical_formula_moiety         '2(C8 H20 N +), C28 H24 Cu2 O14, 2(N O3 -)'
_chemical_formula_sum            'C44 H64 Cu2 N4 O20'
_chemical_formula_weight         1096.07
_chemical_name_systematic
;
Bis(tetraethylammonium) tetrakis(μ-4-hydroxybenzoato)bis[aquacopper(II)]
dinitrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                97.271(2)
_cell_angle_beta                 101.042(2)
_cell_angle_gamma                108.130(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4964(3)
_cell_length_b                   10.6595(2)
_cell_length_c                   12.3226(3)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.0610
_cell_measurement_theta_min      3.7350
_cell_volume                     1260.15(6)
_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
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14549
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.825
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       irregular
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.540
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+0.6073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4648
_reflns_number_total             5136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jx3083.cif
_cod_data_source_block           compound_6
_cod_database_code               2312514
_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   0.772
_shelx_estimated_absorpt_t_max   0.859
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.60492(3) 1.09668(2) 0.06898(2) 0.01545(10) Uani d 1 . .
O O5 0.63242(14) 0.95587(13) 0.15033(12) 0.0240(3) Uani d 1 . .
O O1 0.28109(14) 0.94966(13) 0.02841(12) 0.0228(3) Uani d 1 . .
O O3 -0.02189(14) 1.21562(14) 0.33643(12) 0.0263(3) Uani d 1 . .
H H3 0.019917 1.290925 0.379890 0.039 Uiso calc 1 . .
O O6 0.68959(15) 0.43690(13) 0.32703(11) 0.0242(3) Uani d 1 . .
H H6 0.753157 0.471250 0.386246 0.036 Uiso calc 1 . .
O O4 0.45124(14) 0.79086(13) 0.03219(12) 0.0234(3) Uani d 1 . .
O O7 0.76600(14) 1.25985(13) 0.18582(11) 0.0215(3) Uani d 1 . .
H H7A 0.818286 1.230265 0.232693 0.032 Uiso d 1 . .
H H7B 0.731807 1.303866 0.230401 0.032 Uiso d 1 . .
O O2 0.46250(14) 1.11502(13) 0.14613(12) 0.0239(3) Uani d 1 . .
O O8 0.12980(15) 0.45992(14) 0.47304(12) 0.0266(3) Uani d 1 . .
O O9 0.01650(19) 0.51873(19) 0.33412(15) 0.0435(4) Uani d 1 . .
O O10 0.15453(18) 0.66988(16) 0.47954(19) 0.0466(5) Uani d 1 . .
N N1 0.09987(18) 0.55237(17) 0.42740(16) 0.0283(4) Uani d 1 . .
C C1 0.33495(19) 1.04871(18) 0.11060(15) 0.0188(4) Uani d 1 . .
C C8 0.55712(19) 0.83394(18) 0.11426(15) 0.0190(4) Uani d 1 . .
C C9 0.59538(19) 0.73170(18) 0.17232(16) 0.0201(4) Uani d 1 . .
C C12 0.6636(2) 0.53624(18) 0.27773(16) 0.0206(4) Uani d 1 . .
C C11 0.5531(2) 0.49787(19) 0.18333(17) 0.0240(4) Uani d 1 . .
H H11 0.501073 0.405178 0.154204 0.029 Uiso calc 1 . .
C C10 0.5193(2) 0.59497(19) 0.13213(17) 0.0228(4) Uani d 1 . .
H H10 0.442770 0.568296 0.068363 0.027 Uiso calc 1 . .
C C2 0.24107(19) 1.09348(18) 0.17038(16) 0.0202(4) Uani d 1 . .
C C3 0.0989(2) 1.02301(19) 0.14088(17) 0.0230(4) Uani d 1 . .
H H3A 0.061445 0.945147 0.082188 0.028 Uiso calc 1 . .
C C5 0.0671(2) 1.17952(19) 0.28262(16) 0.0222(4) Uani d 1 . .
C C6 0.2083(2) 1.25261(19) 0.31114(17) 0.0231(4) Uani d 1 . .
H H6A 0.245456 1.331688 0.368596 0.028 Uiso calc 1 . .
C C14 0.7095(2) 0.76897(18) 0.26457(16) 0.0214(4) Uani d 1 . .
H H14 0.763967 0.861460 0.291399 0.026 Uiso calc 1 . .
C C13 0.7441(2) 0.67266(19) 0.31743(16) 0.0221(4) Uani d 1 . .
H H13 0.821883 0.698915 0.380094 0.027 Uiso calc 1 . .
C C4 0.0116(2) 1.0653(2) 0.19626(18) 0.0256(4) Uani d 1 . .
H H4 -0.085082 1.016952 0.175532 0.031 Uiso calc 1 . .
C C7 0.29421(19) 1.20914(19) 0.25506(16) 0.0215(4) Uani d 1 . .
H H7 0.390566 1.258845 0.274610 0.026 Uiso calc 1 . .
N N2 -0.0028(12) 0.4959(11) 0.0084(9) 0.0192(11) Uani d 0.5 A -1
C C17 -0.1172(4) 0.5224(4) 0.0560(3) 0.0236(8) Uani d 0.5 A -1
H H17A -0.199133 0.438736 0.033948 0.028 Uiso calc 0.5 A -1
H H17B -0.086343 0.542762 0.139361 0.028 Uiso calc 0.5 A -1
C C18 -0.1611(6) 0.6357(5) 0.0190(5) 0.0298(12) Uani d 0.5 A -1
H H18A -0.192215 0.617067 -0.063448 0.045 Uiso calc 0.5 A -1
H H18B -0.082545 0.720514 0.044433 0.045 Uiso calc 0.5 A -1
H H18C -0.236870 0.643029 0.052121 0.045 Uiso calc 0.5 A -1
C C15 -0.0459(4) 0.4598(4) -0.1200(3) 0.0242(8) Uani d 0.5 A -1
H H15A -0.063548 0.537132 -0.148426 0.029 Uiso calc 0.5 A -1
H H15B 0.032565 0.446804 -0.147705 0.029 Uiso calc 0.5 A -1
C C16 -0.1721(17) 0.3355(16) -0.1701(11) 0.031(3) Uani d 0.5 A -1
H H16A -0.185596 0.315055 -0.252165 0.047 Uiso calc 0.5 A -1
H H16B -0.253464 0.351579 -0.152284 0.047 Uiso calc 0.5 A -1
H H16C -0.159114 0.259320 -0.138364 0.047 Uiso calc 0.5 A -1
C C19 0.0264(4) 0.3808(4) 0.0570(3) 0.0241(8) Uani d 0.5 A -1
H H19A 0.054508 0.407958 0.140285 0.029 Uiso calc 0.5 A -1
H H19B -0.060419 0.302142 0.036949 0.029 Uiso calc 0.5 A -1
C C20 0.1372(6) 0.3374(6) 0.0175(5) 0.0286(11) Uani d 0.5 A -1
H H20A 0.111914 0.312214 -0.065071 0.043 Uiso calc 0.5 A -1
H H20B 0.145599 0.259952 0.049559 0.043 Uiso calc 0.5 A -1
H H20C 0.225811 0.412078 0.042408 0.043 Uiso calc 0.5 A -1
C C21 0.1260(4) 0.6212(4) 0.0365(3) 0.0235(8) Uani d 0.5 A -1
H H21A 0.195413 0.600106 0.000420 0.028 Uiso calc 0.5 A -1
H H21B 0.101573 0.692501 0.002320 0.028 Uiso calc 0.5 A -1
C C22 0.1922(17) 0.6771(15) 0.1607(11) 0.027(2) Uani d 0.5 A -1
H H22A 0.272970 0.758069 0.169956 0.041 Uiso calc 0.5 A -1
H H22B 0.221172 0.609257 0.195169 0.041 Uiso calc 0.5 A -1
H H22C 0.125245 0.700018 0.197558 0.041 Uiso calc 0.5 A -1
N N3 0.5007(12) 1.0017(12) 0.5000(11) 0.0263(5) Uani d 0.5 B -1
C C23 0.4801(5) 0.8872(4) 0.4042(4) 0.0298(9) Uani d 0.5 B -1
H H23A 0.556981 0.914792 0.366738 0.036 Uiso calc 0.5 B -1
H H23B 0.393363 0.873525 0.347957 0.036 Uiso calc 0.5 B -1
C C24 0.4731(16) 0.7527(9) 0.4381(9) 0.032(2) Uani d 0.5 B -1
H H24A 0.453775 0.684151 0.370408 0.048 Uiso calc 0.5 B -1
H H24B 0.399225 0.725335 0.477494 0.048 Uiso calc 0.5 B -1
H H24C 0.561641 0.762451 0.488200 0.048 Uiso calc 0.5 B -1
C C25 0.3769(5) 0.9742(4) 0.5518(4) 0.0314(9) Uani d 0.5 B -1
H H25A 0.399375 1.045657 0.619343 0.038 Uiso calc 0.5 B -1
H H25B 0.361414 0.887484 0.577378 0.038 Uiso calc 0.5 B -1
C C26 0.2426(10) 0.9682(13) 0.4729(9) 0.035(2) Uani d 0.5 B -1
H H26A 0.220416 0.899518 0.404664 0.052 Uiso calc 0.5 B -1
H H26B 0.253938 1.056106 0.452203 0.052 Uiso calc 0.5 B -1
H H26C 0.167310 0.945044 0.511319 0.052 Uiso calc 0.5 B -1
C C27 0.5254(4) 1.1278(4) 0.4499(4) 0.0276(8) Uani d 0.5 B -1
H H27A 0.449016 1.110412 0.382579 0.033 Uiso calc 0.5 B -1
H H27B 0.612095 1.145372 0.424374 0.033 Uiso calc 0.5 B -1
C C28 0.5359(17) 1.2542(9) 0.5301(9) 0.032(2) Uani d 0.5 B -1
H H28A 0.554704 1.330911 0.491972 0.047 Uiso calc 0.5 B -1
H H28B 0.611245 1.272653 0.597309 0.047 Uiso calc 0.5 B -1
H H28C 0.448636 1.240223 0.552499 0.047 Uiso calc 0.5 B -1
C C29 0.6233(5) 1.0155(5) 0.5948(4) 0.0352(10) Uani d 0.5 B -1
H H29A 0.597152 0.938412 0.633124 0.042 Uiso calc 0.5 B -1
H H29B 0.642991 1.098612 0.650726 0.042 Uiso calc 0.5 B -1
C C30 0.7557(9) 1.0208(15) 0.5584(10) 0.043(3) Uani d 0.5 B -1
H H30A 0.742187 0.933482 0.512399 0.064 Uiso calc 0.5 B -1
H H30B 0.831779 1.041044 0.625397 0.064 Uiso calc 0.5 B -1
H H30C 0.778193 1.091153 0.514052 0.064 Uiso calc 0.5 B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Cu1 O1 . 2_675 87.67(6) ?
O5 Cu1 O7 . . 95.42(5) ?
O1 Cu1 O7 2_675 . 97.36(5) ?
O4 Cu1 O5 2_675 . 169.17(5) ?
O4 Cu1 O1 2_675 2_675 91.24(6) ?
O4 Cu1 O7 2_675 . 95.40(5) ?
O2 Cu1 O5 . . 91.45(6) ?
O2 Cu1 O1 . 2_675 169.18(5) ?
O2 Cu1 O4 . 2_675 87.61(6) ?
O2 Cu1 O7 . . 93.46(5) ?
C8 O5 Cu1 . . 121.04(12) ?
C1 O1 Cu1 . 2_675 119.98(12) ?
C5 O3 H3 . . 109.5 ?
C12 O6 H6 . . 109.5 ?
C8 O4 Cu1 . 2_675 124.09(12) ?
Cu1 O7 H7A . . 111.1 ?
Cu1 O7 H7B . . 110.8 ?
H7A O7 H7B . . 103.1 ?
C1 O2 Cu1 . . 124.80(12) ?
O9 N1 O8 . . 118.39(17) ?
O10 N1 O8 . . 118.21(18) ?
O10 N1 O9 . . 123.40(19) ?
O1 C1 C2 . . 117.98(16) ?
O2 C1 O1 . . 125.49(17) ?
O2 C1 C2 . . 116.52(16) ?
O5 C8 O4 . . 125.28(17) ?
O5 C8 C9 . . 117.71(16) ?
O4 C8 C9 . . 117.00(16) ?
C10 C9 C8 . . 119.85(17) ?
C10 C9 C14 . . 118.64(17) ?
C14 C9 C8 . . 121.47(16) ?
O6 C12 C11 . . 117.31(17) ?
O6 C12 C13 . . 122.66(17) ?
C11 C12 C13 . . 120.03(17) ?
C12 C11 H11 . . 120.1 ?
C10 C11 C12 . . 119.73(17) ?
C10 C11 H11 . . 120.1 ?
C9 C10 H10 . . 119.4 ?
C11 C10 C9 . . 121.20(18) ?
C11 C10 H10 . . 119.4 ?
C3 C2 C1 . . 120.91(16) ?
C7 C2 C1 . . 120.11(17) ?
C7 C2 C3 . . 118.96(17) ?
C2 C3 H3A . . 119.6 ?
C4 C3 C2 . . 120.81(17) ?
C4 C3 H3A . . 119.6 ?
O3 C5 C6 . . 122.17(17) ?
O3 C5 C4 . . 117.46(17) ?
C6 C5 C4 . . 120.37(17) ?
C5 C6 H6A . . 120.2 ?
C7 C6 C5 . . 119.54(17) ?
C7 C6 H6A . . 120.2 ?
C9 C14 H14 . . 119.6 ?
C13 C14 C9 . . 120.81(17) ?
C13 C14 H14 . . 119.6 ?
C12 C13 H13 . . 120.2 ?
C14 C13 C12 . . 119.52(18) ?
C14 C13 H13 . . 120.2 ?
C3 C4 C5 . . 119.42(18) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C2 C7 H7 . . 119.6 ?
C6 C7 C2 . . 120.87(18) ?
C6 C7 H7 . . 119.6 ?
C17 N2 C15 . . 110.9(7) ?
C17 N2 C19 . . 107.0(7) ?
C17 N2 C21 . . 111.5(7) ?
C19 N2 C15 . . 110.8(7) ?
C19 N2 C21 . . 111.7(7) ?
C21 N2 C15 . . 105.0(7) ?
N2 C17 H17A . . 108.4 ?
N2 C17 H17B . . 108.4 ?
H17A C17 H17B . . 107.4 ?
C18 C17 N2 . . 115.6(5) ?
C18 C17 H17A . . 108.4 ?
C18 C17 H17B . . 108.4 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N2 C15 H15A . . 108.4 ?
N2 C15 H15B . . 108.4 ?
H15A C15 H15B . . 107.5 ?
C16 C15 N2 . . 115.5(7) ?
C16 C15 H15A . . 108.4 ?
C16 C15 H15B . . 108.4 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16B . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N2 C19 H19A . . 108.5 ?
N2 C19 H19B . . 108.5 ?
H19A C19 H19B . . 107.5 ?
C20 C19 N2 . . 115.0(5) ?
C20 C19 H19A . . 108.5 ?
C20 C19 H19B . . 108.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
N2 C21 H21A . . 108.4 ?
N2 C21 H21B . . 108.4 ?
H21A C21 H21B . . 107.4 ?
C22 C21 N2 . . 115.7(7) ?
C22 C21 H21A . . 108.4 ?
C22 C21 H21B . . 108.4 ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22B . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C23 N3 C25 . . 111.4(8) ?
C23 N3 C27 . . 106.1(8) ?
C23 N3 C29 . . 110.2(7) ?
C25 N3 C27 . . 112.3(8) ?
C29 N3 C25 . . 105.8(8) ?
C29 N3 C27 . . 111.1(8) ?
N3 C23 H23A . . 108.4 ?
N3 C23 H23B . . 108.4 ?
N3 C23 C24 . . 115.5(6) ?
H23A C23 H23B . . 107.5 ?
C24 C23 H23A . . 108.4 ?
C24 C23 H23B . . 108.4 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N3 C25 H25A . . 108.6 ?
N3 C25 H25B . . 108.6 ?
N3 C25 C26 . . 114.8(6) ?
H25A C25 H25B . . 107.5 ?
C26 C25 H25A . . 108.6 ?
C26 C25 H25B . . 108.6 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N3 C27 H27A . . 108.6 ?
N3 C27 H27B . . 108.6 ?
N3 C27 C28 . . 114.9(6) ?
H27A C27 H27B . . 107.5 ?
C28 C27 H27A . . 108.6 ?
C28 C27 H27B . . 108.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N3 C29 H29A . . 108.5 ?
N3 C29 H29B . . 108.5 ?
N3 C29 C30 . . 115.2(7) ?
H29A C29 H29B . . 107.5 ?
C30 C29 H29A . . 108.5 ?
C30 C29 H29B . . 108.5 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30B . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 . 1.9700(13) ?
Cu1 O1 2_675 1.9707(13) ?
Cu1 O4 2_675 1.9686(13) ?
Cu1 O7 . 2.1355(13) ?
Cu1 O2 . 1.9636(13) ?
O5 C8 . 1.261(2) ?
O1 C1 . 1.264(2) ?
O3 H3 . 0.8400 ?
O3 C5 . 1.362(2) ?
O6 H6 . 0.8400 ?
O6 C12 . 1.358(2) ?
O4 C8 . 1.266(2) ?
O7 H7A . 0.8756 ?
O7 H7B . 0.8750 ?
O2 C1 . 1.262(2) ?
O8 N1 . 1.285(2) ?
O9 N1 . 1.237(3) ?
O10 N1 . 1.232(2) ?
C1 C2 . 1.491(2) ?
C8 C9 . 1.490(3) ?
C9 C10 . 1.396(3) ?
C9 C14 . 1.397(3) ?
C12 C11 . 1.391(3) ?
C12 C13 . 1.402(3) ?
C11 H11 . 0.9500 ?
C11 C10 . 1.380(3) ?
C10 H10 . 0.9500 ?
C2 C3 . 1.396(3) ?
C2 C7 . 1.394(3) ?
C3 H3A . 0.9500 ?
C3 C4 . 1.389(3) ?
C5 C6 . 1.393(3) ?
C5 C4 . 1.395(3) ?
C6 H6A . 0.9500 ?
C6 C7 . 1.387(3) ?
C14 H14 . 0.9500 ?
C14 C13 . 1.386(3) ?
C13 H13 . 0.9500 ?
C4 H4 . 0.9500 ?
C7 H7 . 0.9500 ?
N2 C17 . 1.518(11) ?
N2 C15 . 1.523(11) ?
N2 C19 . 1.519(11) ?
N2 C21 . 1.520(11) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 C18 . 1.511(6) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 C16 . 1.509(11) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.516(6) ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.512(11) ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
N3 C23 . 1.518(12) ?
N3 C25 . 1.519(12) ?
N3 C27 . 1.520(12) ?
N3 C29 . 1.518(12) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.527(9) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 C26 . 1.530(9) ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 C28 . 1.528(9) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.527(10) ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cu1 O5 C8 O4 . . . . -7.3(3) ?
Cu1 O5 C8 C9 . . . . 172.57(12) ?
Cu1 O1 C1 O2 2_675 . . . -8.7(3) ?
Cu1 O1 C1 C2 2_675 . . . 170.35(12) ?
Cu1 O4 C8 O5 2_675 . . . 8.1(3) ?
Cu1 O4 C8 C9 2_675 . . . -171.75(12) ?
Cu1 O2 C1 O1 . . . . 9.2(3) ?
Cu1 O2 C1 C2 . . . . -169.79(12) ?
O5 C8 C9 C10 . . . . -176.90(18) ?
O5 C8 C9 C14 . . . . 0.9(3) ?
O1 C1 C2 C3 . . . . 3.9(3) ?
O1 C1 C2 C7 . . . . -174.45(17) ?
O3 C5 C6 C7 . . . . 178.53(18) ?
O3 C5 C4 C3 . . . . -178.51(18) ?
O6 C12 C11 C10 . . . . 177.89(17) ?
O6 C12 C13 C14 . . . . -178.41(17) ?
O4 C8 C9 C10 . . . . 3.0(3) ?
O4 C8 C9 C14 . . . . -179.28(17) ?
O2 C1 C2 C3 . . . . -177.03(18) ?
O2 C1 C2 C7 . . . . 4.7(3) ?
C1 C2 C3 C4 . . . . -179.64(18) ?
C1 C2 C7 C6 . . . . 179.67(18) ?
C8 C9 C10 C11 . . . . 179.29(18) ?
C8 C9 C14 C13 . . . . -179.73(17) ?
C9 C14 C13 C12 . . . . 0.0(3) ?
C12 C11 C10 C9 . . . . 1.0(3) ?
C11 C12 C13 C14 . . . . 2.5(3) ?
C10 C9 C14 C13 . . . . -1.9(3) ?
C2 C3 C4 C5 . . . . -0.2(3) ?
C3 C2 C7 C6 . . . . 1.3(3) ?
C5 C6 C7 C2 . . . . 0.2(3) ?
C6 C5 C4 C3 . . . . 1.7(3) ?
C14 C9 C10 C11 . . . . 1.5(3) ?
C13 C12 C11 C10 . . . . -2.9(3) ?
C4 C5 C6 C7 . . . . -1.7(3) ?
C7 C2 C3 C4 . . . . -1.3(3) ?
C17 N2 C15 C16 . . . . -60.3(13) ?
C17 N2 C19 C20 . . . . 179.0(5) ?
C17 N2 C21 C22 . . . . 61.0(12) ?
C15 N2 C17 C18 . . . . -59.8(8) ?
C15 N2 C19 C20 . . . . 58.0(8) ?
C15 N2 C21 C22 . . . . -178.8(10) ?
C19 N2 C17 C18 . . . . 179.2(5) ?
C19 N2 C15 C16 . . . . 58.4(13) ?
C19 N2 C21 C22 . . . . -58.7(12) ?
C21 N2 C17 C18 . . . . 56.8(8) ?
C21 N2 C15 C16 . . . . 179.1(11) ?
C21 N2 C19 C20 . . . . -58.7(8) ?
C23 N3 C25 C26 . . . . -65.0(10) ?
C23 N3 C27 C28 . . . . 174.7(8) ?
C23 N3 C29 C30 . . . . 49.9(11) ?
C25 N3 C23 C24 . . . . -65.6(11) ?
C25 N3 C27 C28 . . . . 52.8(11) ?
C25 N3 C29 C30 . . . . 170.5(8) ?
C27 N3 C23 C24 . . . . 171.9(8) ?
C27 N3 C25 C26 . . . . 53.8(10) ?
C27 N3 C29 C30 . . . . -67.4(10) ?
C29 N3 C23 C24 . . . . 51.5(11) ?
C29 N3 C25 C26 . . . . 175.2(7) ?
C29 N3 C27 C28 . . . . -65.5(11) ?
