#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:12:00 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060390.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_7060390
loop_
_publ_author_name
'Sánchez-Lara, Eduardo'
'García-García, Amalia'
'González-Vergara, Enrique'
'Cepeda, Javier'
'Rodríguez-Diéguez, Antonio'
_publ_section_title
;
 Magneto-structural correlations of cyclo-tetravanadates functionalized
 with mixed-ligand copper(ii) complexes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5081
_journal_page_last               5092
_journal_paper_doi               10.1039/D0NJ06004F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C14 H14 Cu N3 O3, C14 H12 Cu N3 O8 V2, 4(H2 O), H2 O0.786, 0.214(O)'
_chemical_formula_sum            'C28 H36 Cu2 N6 O16 V2'
_chemical_formula_weight         941.59
_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_block_doi                 10.5517/ccdc.csd.cc250hqf
_audit_creation_date             2020-04-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-04-12 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.108(3)
_cell_angle_beta                 95.685(3)
_cell_angle_gamma                113.173(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9249(4)
_cell_length_b                   13.2626(4)
_cell_length_c                   13.5191(4)
_cell_measurement_reflns_used    12971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.1460
_cell_measurement_theta_min      3.5460
_cell_volume                     1792.27(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5564
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9862
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -95.00 3.00 1.00 1.91 -- -41.16 125.00 -30.00 98
 2 ω -117.00 -15.00 1.00 1.91 -- -41.16 -38.00 120.00 102
 3 ω -117.00 -15.00 1.00 1.91 -- -41.16 -38.00 30.00 102
 4 ω -95.00 3.00 1.00 1.91 -- -41.16 125.00-180.00 98
 5 ω -115.00 -67.00 1.00 1.91 -- -41.16-134.00 171.00 48
 6 ω 24.00 103.00 1.00 1.91 -- 41.16-134.00 171.00 79
 7 ω 18.00 98.00 1.00 1.91 -- 41.16-125.00 0.00 80
 8 ω 100.00 178.00 1.00 7.63 -- 115.00 111.00 -90.00 78
 9 ω 57.00 178.00 1.00 7.63 -- 115.00 16.00 39.56 121
 10 ω 40.00 147.00 1.00 7.63 -- 115.00 -68.00 -36.01 107
 11 ω 84.00 178.00 1.00 7.63 -- 115.00 30.00 120.00 94
 12 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00 90.00 79
 13 ω 31.00 109.00 1.00 7.63 -- 115.00 -95.00 90.00 78
 14 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00 150.00 79
 15 ω 57.00 150.00 1.00 7.63 -- 115.00 178.00 -90.00 93
 16 ω 85.00 178.00 1.00 7.63 -- 115.00 61.00-180.00 93
 17 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00-150.00 79
 18 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00 -60.00 79
 19 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00 -30.00 79
 20 ω 31.00 109.00 1.00 7.63 -- 115.00 -95.00-180.00 78
 21 ω 100.00 178.00 1.00 7.63 -- 115.00 111.00 150.00 78
 22 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00 -90.00 79
 23 ω 81.00 178.00 1.00 7.63 -- 115.00 77.00 -60.00 97
 24 ω 85.00 178.00 1.00 7.63 -- 115.00 61.00-120.00 93
 25 ω 36.00 149.00 1.00 7.63 -- 115.00 -77.00-120.00 113
 26 ω 31.00 109.00 1.00 7.63 -- 115.00 -95.00-150.00 78
 27 ω 40.00 143.00 1.00 7.63 -- 115.00 -45.00 0.00 103
 28 ω 31.00 109.00 1.00 7.63 -- 115.00 -95.00 -30.00 78
 29 ω 84.00 178.00 1.00 7.63 -- 115.00 30.00-120.00 94
 30 ω 57.00 150.00 1.00 7.63 -- 115.00 178.00-120.00 93
 31 ω 31.00 109.00 1.00 7.63 -- 115.00 -95.00 120.00 78
 32 ω 37.00 146.00 1.00 7.63 -- 115.00 -30.00-120.00 109
 33 ω 31.00 109.00 1.00 7.63 -- 115.00 -95.00 30.00 78
 34 ω 37.00 116.00 1.00 7.63 -- 115.00-111.00 30.00 79
 35 ω 37.00 146.00 1.00 7.63 -- 115.00 -30.00-180.00 109
 36 ω 32.00 176.00 1.00 7.63 -- 115.00 -15.00 120.00 144
 37 ω 99.00 149.00 1.00 7.63 -- 115.00 -82.00-154.37 50
 38 ω 31.00 67.00 1.00 7.63 -- 115.00 -95.00 -60.00 36
 39 ω 72.00 98.00 1.00 7.63 -- 115.00 -95.00 -60.00 26
 40 ω 119.00 145.00 1.00 7.63 -- 115.00 45.00 60.00 26
 41 ω 86.00 116.00 1.00 7.63 -- 115.00 61.00 60.00 30
 42 ω 72.00 98.00 1.00 7.63 -- 115.00 -77.00-180.00 26
 43 ω 34.00 81.00 1.00 7.63 -- 115.00 -82.00-154.37 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0734398000
_diffrn_orient_matrix_UB_12      0.0267657000
_diffrn_orient_matrix_UB_13      0.1133180000
_diffrn_orient_matrix_UB_21      -0.0662099000
_diffrn_orient_matrix_UB_22      0.0745528000
_diffrn_orient_matrix_UB_23      0.0527051000
_diffrn_orient_matrix_UB_31      -0.1069102000
_diffrn_orient_matrix_UB_32      -0.1128682000
_diffrn_orient_matrix_UB_33      0.0005437000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.355
_diffrn_reflns_theta_min         3.586
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.292
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       irregular
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00035(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0372
_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)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6525
_reflns_number_total             7587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06004f2.cif
_cod_data_source_block           glyfencuv_cu
_cod_depositor_comments
'Adding full bibliography for 7060390--7060392.cif.'
_cod_original_cell_volume        1792.27(10)
_cod_database_code               7060390
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C28H36N6Cu2V2O16
_chemical_oxdiff_usercomment     'Eduardo Sanchez Lara'
_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_max   0.736
_shelx_estimated_absorpt_t_min   0.252
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     78.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O13A)=1-FVAR(1)
 Sof(O13)=FVAR(1)
 Sof(O10B)=1-FVAR(2)
 Sof(O10A)=FVAR(2)
 Sof(O8B)=1-FVAR(3)
 Sof(O8A)=FVAR(3)
3.a Free rotating group:
 O12(H12A,H12B), O11(H11A,H11B), O14(H14A,H14B), O10B(H10A,H10B), O13(H13A,H13B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), N3(H3A,H3B), C26(H26A,H26B), C28(H28A,H28B)
3.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C22(H22), C18(H18), C13(H13), C1(H1), C21(H21), C17(H17), C9(H9),
 C10(H10), C3(H3), C8(H8), C6(H6), C15(H15), C20(H20), C5(H5), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.567
_oxdiff_exptl_absorpt_empirical_full_min 0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu2 Cu 0.19892(3) -0.04258(3) 0.84001(3) 0.03431(9) Uani 1 1 d . . . . .
Cu1 Cu 0.92577(3) 0.16576(3) 0.67621(3) 0.03308(9) Uani 1 1 d . . . . .
V1 V 0.97277(3) 0.35119(3) 0.53146(3) 0.02772(9) Uani 1 1 d . . . . .
V2 V 1.17744(3) 0.48691(3) 0.42003(3) 0.02987(9) Uani 1 1 d . . . . .
O4 O 1.04724(15) 0.35750(14) 0.42210(14) 0.0374(3) Uani 1 1 d . . . . .
O15 O 1.07510(16) 0.13987(16) 0.67296(17) 0.0442(4) Uani 1 1 d . . . . .
N5 N 0.30241(17) -0.13300(17) 0.80957(15) 0.0332(3) Uani 1 1 d . . . . .
O2 O 0.83819(15) 0.37934(14) 0.51135(15) 0.0389(3) Uani 1 1 d . . . . .
N2 N 0.80656(18) -0.01013(16) 0.60010(16) 0.0352(4) Uani 1 1 d . . . . .
O1 O 0.92658(16) 0.21601(14) 0.53352(14) 0.0375(3) Uani 1 1 d . . . . .
N1 N 0.76301(18) 0.17680(18) 0.68903(17) 0.0363(4) Uani 1 1 d . . . . .
O5 O 1.1682(2) 0.46209(19) 0.29214(17) 0.0544(5) Uani 1 1 d . . . . .
N4 N 0.36962(17) 0.09869(17) 0.90686(15) 0.0341(4) Uani 1 1 d . . . . .
O7 O 0.11537(17) 0.05540(18) 0.8915(2) 0.0564(5) Uani 1 1 d . . . . .
C23 C 0.46423(19) 0.0673(2) 0.89997(17) 0.0324(4) Uani 1 1 d . . . . .
N6 N 0.03091(18) -0.18064(18) 0.80639(19) 0.0425(4) Uani 1 1 d . . . . .
H6A H 0.012928 -0.235597 0.740068 0.051 Uiso 1 1 calc R U . . .
H6B H 0.031355 -0.214074 0.853673 0.051 Uiso 1 1 calc R U . . .
O3 O 1.07162(18) 0.45266(16) 0.64680(16) 0.0473(4) Uani 1 1 d . . . . .
C12 C 0.6855(2) -0.0332(2) 0.60030(18) 0.0352(4) Uani 1 1 d . . . . .
C24 C 0.4281(2) -0.0577(2) 0.84820(16) 0.0324(4) Uani 1 1 d . . . . .
N3 N 1.0439(2) 0.32377(19) 0.79421(19) 0.0454(5) Uani 1 1 d . . . . .
H3A H 1.035329 0.381875 0.780337 0.054 Uiso 1 1 calc R U . . .
H3B H 1.025466 0.326575 0.856973 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6614(2) 0.0672(2) 0.64662(18) 0.0351(4) Uani 1 1 d . . . . .
C27 C 1.1791(2) 0.2287(2) 0.7333(2) 0.0396(5) Uani 1 1 d . . . . .
C7 C 0.5373(2) 0.0503(3) 0.6452(2) 0.0417(5) Uani 1 1 d . . . . .
C16 C 0.5203(2) -0.0984(2) 0.83719(18) 0.0379(4) Uani 1 1 d . . . . .
C14 C 0.3513(3) -0.2971(2) 0.7434(2) 0.0457(5) Uani 1 1 d . . . . .
H14 H 0.322355 -0.379034 0.706697 0.055 Uiso 1 1 calc R U . . .
O6 O 1.31463(17) 0.50229(18) 0.4777(2) 0.0538(5) Uani 1 1 d . . . . .
C19 C 0.5924(2) 0.1509(2) 0.93977(19) 0.0386(5) Uani 1 1 d . . . . .
O12 O 0.5150(2) 0.5476(2) 0.6438(2) 0.0618(5) Uani 1 1 d G . . . .
H12A H 0.574810 0.538358 0.619501 0.093 Uiso 1 1 d G U . . .
H12B H 0.455390 0.530078 0.591511 0.093 Uiso 1 1 d G U . . .
O16 O 1.28238(19) 0.2275(2) 0.7374(2) 0.0555(5) Uani 1 1 d . . . . .
O9 O 0.1778(2) -0.03555(18) 0.67407(17) 0.0559(5) Uani 1 1 d . . . . .
H9A H 0.193899 0.035417 0.680885 0.084 Uiso 1 1 d R U . . .
H9B H 0.145479 -0.091843 0.612625 0.084 Uiso 1 1 d R U . . .
C22 C 0.3977(2) 0.2136(2) 0.9539(2) 0.0427(5) Uani 1 1 d . . . . .
H22 H 0.332651 0.235382 0.959704 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6854(2) 0.1074(3) 0.9272(2) 0.0464(6) Uani 1 1 d . . . . .
H18 H 0.770719 0.161724 0.953000 0.056 Uiso 1 1 calc R U . . .
C13 C 0.2657(2) -0.2492(2) 0.7581(2) 0.0399(5) Uani 1 1 d . . . . .
H13 H 0.179678 -0.300894 0.730824 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0647(2) -0.1354(3) 0.8132(3) 0.0553(7) Uani 1 1 d . . . . .
H26A H -0.119256 -0.167473 0.855247 0.066 Uiso 1 1 calc R U . . .
H26B H -0.116628 -0.163235 0.740844 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5855(2) -0.1502(2) 0.5567(2) 0.0434(5) Uani 1 1 d . . . . .
C1 C 0.8327(3) -0.1010(2) 0.5574(2) 0.0460(5) Uani 1 1 d . . . . .
H1 H 0.915601 -0.085193 0.556179 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5240(3) 0.3031(2) 0.9953(2) 0.0506(6) Uani 1 1 d . . . . .
H21 H 0.541660 0.383219 1.026974 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6511(2) -0.0114(3) 0.8783(2) 0.0456(5) Uani 1 1 d . . . . .
H17 H 0.713328 -0.036881 0.871300 0.055 Uiso 1 1 calc R U . . .
O11 O 0.4805(2) 0.4601(3) 0.8074(2) 0.0709(7) Uani 1 1 d G . . . .
H11A H 0.470137 0.475776 0.742889 0.106 Uiso 1 1 d G U . . .
H11B H 0.422916 0.380815 0.792217 0.106 Uiso 1 1 d G U . . .
C9 C 0.6223(3) 0.2630(3) 0.7282(3) 0.0525(6) Uani 1 1 d . . . . .
H9 H 0.611716 0.331878 0.755313 0.063 Uiso 1 1 calc R U . . .
C28 C 1.1732(3) 0.3416(3) 0.8021(3) 0.0539(6) Uani 1 1 d . . . . .
H28A H 1.215520 0.366818 0.877202 0.065 Uiso 1 1 calc R U . . .
H28B H 1.217843 0.404844 0.778797 0.065 Uiso 1 1 calc R U . . .
C10 C 0.7435(3) 0.2719(2) 0.7279(2) 0.0463(5) Uani 1 1 d . . . . .
H10 H 0.812422 0.347497 0.756049 0.056 Uiso 1 1 calc R U . . .
O14 O 1.0233(3) 0.2764(3) 0.9998(3) 0.0763(7) Uani 1 1 d G . . . .
H14A H 1.103549 0.308009 1.015297 0.114 Uiso 1 1 d G U . . .
H14B H 0.992842 0.208836 0.946534 0.114 Uiso 1 1 d G U . . .
C3 C 0.6163(3) -0.2441(2) 0.5136(2) 0.0547(7) Uani 1 1 d . . . . .
H3 H 0.553389 -0.322883 0.484585 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5206(3) 0.1534(3) 0.6887(2) 0.0507(6) Uani 1 1 d . . . . .
H8 H 0.440263 0.146775 0.690410 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4364(2) -0.0703(3) 0.5988(2) 0.0509(6) Uani 1 1 d . . . . .
H6 H 0.353723 -0.082853 0.596940 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4784(3) -0.2220(3) 0.7835(2) 0.0460(5) Uani 1 1 d . . . . .
H15 H 0.536417 -0.252801 0.775213 0.055 Uiso 1 1 calc R U . . .
O10B O 0.751(3) 0.552(2) 0.8898(19) 0.064(8) Uani 0.14(3) 1 d G . P A 2
H10A H 0.748980 0.579680 0.824854 0.096 Uiso 1 1 d G U . . .
H10B H 0.646297 0.556358 0.869411 0.096 Uiso 1 1 d G U . . .
C20 C 0.6207(2) 0.2724(2) 0.9889(2) 0.0472(6) Uani 1 1 d . . . . .
H20 H 0.704267 0.331168 1.016697 0.057 Uiso 1 1 calc R U . . .
C25 C -0.0041(3) -0.0004(3) 0.8652(3) 0.0612(8) Uani 1 1 d . . . . .
O8B O -0.0746(16) 0.0520(17) 0.853(3) 0.056(5) Uani 0.34(11) 1 d . . P B 2
O13 O 0.9411(4) 0.4270(4) 1.1286(3) 0.0825(13) Uani 0.786(9) 1 d G . P C 1
H13A H 0.982031 0.440364 1.190357 0.124 Uiso 1 1 d G U . C 1
H13B H 0.974372 0.394375 1.083958 0.124 Uiso 1 1 d G U . C 1
C5 C 0.4594(3) -0.1650(3) 0.5581(2) 0.0516(7) Uani 1 1 d . . . . .
H5 H 0.392530 -0.241723 0.530188 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7389(3) -0.2201(3) 0.5140(3) 0.0562(7) Uani 1 1 d . . . . .
H2 H 0.759820 -0.282336 0.485772 0.067 Uiso 1 1 calc R U . . .
O13A O 0.944(3) 0.4621(19) 1.031(2) 0.138(11) Uani 0.214(9) 1 d . . P C 2
O10A O 0.7346(4) 0.6032(14) 0.8834(5) 0.119(5) Uani 0.86(3) 1 d . . P A 1
O8A O -0.0719(10) 0.0453(10) 0.894(5) 0.088(10) Uani 0.66(11) 1 d . . P 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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.3390/cryst10060492 2020
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -7 2 0.0640
-6 2 -4 0.0837
1 0 8 0.0197
6 -7 -1 0.0625
-2 -7 3 0.1585
0 3 -9 0.0551
2 -2 -8 0.0180
-7 1 4 0.1240
1 7 -2 0.1138
1 -2 8 0.0348
-7 6 2 0.0723
-1 1 -8 0.0246
7 -6 -1 0.0639
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
N5 Cu2 O9 93.36(8) . . ?
N4 Cu2 N5 82.54(8) . . ?
N4 Cu2 O9 95.46(8) . . ?
O7 Cu2 N5 171.33(9) . . ?
O7 Cu2 N4 91.98(8) . . ?
O7 Cu2 N6 85.36(9) . . ?
O7 Cu2 O9 93.85(10) . . ?
N6 Cu2 N5 98.55(9) . . ?
N6 Cu2 N4 167.52(9) . . ?
N6 Cu2 O9 96.88(9) . . ?
O15 Cu1 N2 93.17(8) . . ?
O15 Cu1 O1 96.07(7) . . ?
O15 Cu1 N1 172.30(8) . . ?
O15 Cu1 N3 84.45(9) . . ?
N2 Cu1 O1 99.22(7) . . ?
N2 Cu1 N1 82.27(8) . . ?
N1 Cu1 O1 90.81(7) . . ?
N3 Cu1 N2 160.41(9) . . ?
N3 Cu1 O1 100.37(9) . . ?
N3 Cu1 N1 97.76(9) . . ?
O2 V1 O4 109.63(8) . . ?
O1 V1 O4 109.14(8) . . ?
O1 V1 O2 109.83(8) . . ?
O3 V1 O4 110.12(9) . . ?
O3 V1 O2 108.48(10) . . ?
O3 V1 O1 109.63(9) . . ?
O2 V2 O4 110.03(7) 2_766 . ?
O5 V2 O4 106.07(9) . . ?
O5 V2 O2 110.49(10) . 2_766 ?
O5 V2 O6 109.22(12) . . ?
O6 V2 O4 111.35(10) . . ?
O6 V2 O2 109.64(10) . 2_766 ?
V1 O4 V2 126.98(9) . . ?
C27 O15 Cu1 115.95(16) . . ?
C24 N5 Cu2 111.36(15) . . ?
C13 N5 Cu2 130.10(16) . . ?
C13 N5 C24 118.5(2) . . ?
V1 O2 V2 128.97(10) . 2_766 ?
C12 N2 Cu1 111.95(15) . . ?
C1 N2 Cu1 128.97(18) . . ?
C1 N2 C12 119.0(2) . . ?
V1 O1 Cu1 128.99(9) . . ?
C11 N1 Cu1 111.79(16) . . ?
C10 N1 Cu1 129.90(17) . . ?
C10 N1 C11 118.3(2) . . ?
C23 N4 Cu2 112.49(15) . . ?
C22 N4 Cu2 128.32(17) . . ?
C22 N4 C23 119.2(2) . . ?
C25 O7 Cu2 115.0(2) . . ?
N4 C23 C24 116.63(19) . . ?
N4 C23 C19 123.0(2) . . ?
C19 C23 C24 120.3(2) . . ?
Cu2 N6 H6A 110.1 . . ?
Cu2 N6 H6B 110.1 . . ?
H6A N6 H6B 108.4 . . ?
C26 N6 Cu2 107.93(16) . . ?
C26 N6 H6A 110.1 . . ?
C26 N6 H6B 110.1 . . ?
N2 C12 C11 117.17(19) . . ?
N2 C12 C4 122.6(2) . . ?
C4 C12 C11 120.2(2) . . ?
N5 C24 C23 116.98(19) . . ?
N5 C24 C16 122.5(2) . . ?
C16 C24 C23 120.5(2) . . ?
Cu1 N3 H3A 109.7 . . ?
Cu1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C28 N3 Cu1 109.79(17) . . ?
C28 N3 H3A 109.7 . . ?
C28 N3 H3B 109.7 . . ?
N1 C11 C12 116.7(2) . . ?
N1 C11 C7 123.0(2) . . ?
C7 C11 C12 120.3(2) . . ?
O15 C27 C28 116.9(2) . . ?
O16 C27 O15 123.6(3) . . ?
O16 C27 C28 119.5(2) . . ?
C11 C7 C6 118.4(3) . . ?
C8 C7 C11 117.0(2) . . ?
C8 C7 C6 124.6(3) . . ?
C24 C16 C17 118.3(2) . . ?
C15 C16 C24 117.5(2) . . ?
C15 C16 C17 124.1(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.4(2) . . ?
C23 C19 C18 118.3(2) . . ?
C23 C19 C20 117.1(2) . . ?
C20 C19 C18 124.6(2) . . ?
H12A O12 H12B 109.6 . . ?
Cu2 O9 H9A 109.7 . . ?
Cu2 O9 H9B 129.3 . . ?
H9A O9 H9B 119.9 . . ?
N4 C22 H22 119.4 . . ?
N4 C22 C21 121.3(2) . . ?
C21 C22 H22 119.4 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
N5 C13 C14 122.6(2) . . ?
N5 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
N6 C26 H26A 109.3 . . ?
N6 C26 H26B 109.3 . . ?
N6 C26 C25 111.8(2) . . ?
H26A C26 H26B 107.9 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C12 C4 C5 118.3(3) . . ?
C3 C4 C12 117.1(3) . . ?
C3 C4 C5 124.7(2) . . ?
N2 C1 H1 119.1 . . ?
N2 C1 C2 121.9(3) . . ?
C2 C1 H1 119.1 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
H11A O11 H11B 109.2 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.7(3) . . ?
N3 C28 C27 112.0(2) . . ?
N3 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N1 C10 C9 122.3(3) . . ?
N1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
H14A O14 H14B 109.5 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.3 . . ?
H10A O10B H10B 72.2 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
O7 C25 C26 117.7(3) . . ?
O7 C25 O8B 121.7(10) . . ?
O8B C25 C26 117.7(8) . . ?
O8A C25 O7 124.2(6) . . ?
O8A C25 C26 117.1(6) . . ?
H13A O13 H13B 104.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
H10A O10A H10B 103.8 . . ?
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
Cu2 N5 2.0181(19) . ?
Cu2 N4 1.9991(18) . ?
Cu2 O7 1.9313(19) . ?
Cu2 N6 1.9901(19) . ?
Cu2 O9 2.269(2) . ?
Cu1 O15 1.9437(18) . ?
Cu1 N2 2.0125(19) . ?
Cu1 O1 2.2373(16) . ?
Cu1 N1 2.023(2) . ?
Cu1 N3 1.991(2) . ?
V1 O4 1.8067(16) . ?
V1 O2 1.8000(16) . ?
V1 O1 1.6664(15) . ?
V1 O3 1.6265(18) . ?
V2 O4 1.8166(15) . ?
V2 O2 1.8054(17) 2_766 ?
V2 O5 1.634(2) . ?
V2 O6 1.6449(19) . ?
O15 C27 1.270(3) . ?
N5 C24 1.358(3) . ?
N5 C13 1.326(3) . ?
N2 C12 1.354(3) . ?
N2 C1 1.325(3) . ?
N1 C11 1.357(3) . ?
N1 C10 1.321(3) . ?
N4 C23 1.349(3) . ?
N4 C22 1.327(3) . ?
O7 C25 1.265(4) . ?
C23 C24 1.429(3) . ?
C23 C19 1.403(3) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C26 1.480(4) . ?
C12 C11 1.426(4) . ?
C12 C4 1.409(3) . ?
C24 C16 1.403(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C28 1.453(3) . ?
C11 C7 1.405(3) . ?
C27 O16 1.234(3) . ?
C27 C28 1.514(4) . ?
C7 C8 1.403(4) . ?
C7 C6 1.442(4) . ?
C16 C17 1.436(4) . ?
C16 C15 1.403(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.397(4) . ?
C14 C15 1.370(4) . ?
C19 C18 1.437(4) . ?
C19 C20 1.407(4) . ?
O12 H12A 0.8490 . ?
O12 H12B 0.8495 . ?
O9 H9A 0.8536 . ?
O9 H9B 0.8367 . ?
C22 H22 0.9300 . ?
C22 C21 1.408(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.358(4) . ?
C13 H13 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.510(4) . ?
C4 C3 1.397(5) . ?
C4 C5 1.440(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.368(5) . ?
C17 H17 0.9300 . ?
O11 H11A 0.9671 . ?
O11 H11B 0.9394 . ?
C9 H9 0.9300 . ?
C9 C10 1.403(4) . ?
C9 C8 1.359(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C10 H10 0.9300 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8502 . ?
C3 H3 0.9300 . ?
C3 C2 1.367(5) . ?
C8 H8 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.342(5) . ?
C15 H15 0.9300 . ?
O10B H10A 1.0571 . ?
O10B H10B 1.2794 . ?
C20 H20 0.9300 . ?
C25 O8B 1.314(18) . ?
C25 O8A 1.212(9) . ?
O13 H13A 0.8495 . ?
O13 H13B 0.8493 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
O13A O13A 1.80(4) 2_767 ?
O10A H10A 0.8123 . ?
O10A H10B 0.9484 . ?
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
Cu2 N5 C24 C23 -0.9(2) . . . . ?
Cu2 N5 C24 C16 -179.89(16) . . . . ?
Cu2 N5 C13 C14 179.43(19) . . . . ?
Cu2 N4 C23 C24 -0.3(2) . . . . ?
Cu2 N4 C23 C19 179.08(17) . . . . ?
Cu2 N4 C22 C21 -178.6(2) . . . . ?
Cu2 O7 C25 C26 8.9(5) . . . . ?
Cu2 O7 C25 O8B -151.3(17) . . . . ?
Cu2 O7 C25 O8A 177(4) . . . . ?
Cu2 N6 C26 C25 -12.0(3) . . . . ?
Cu1 O15 C27 O16 -177.5(2) . . . . ?
Cu1 O15 C27 C28 1.7(3) . . . . ?
Cu1 N2 C12 C11 3.5(2) . . . . ?
Cu1 N2 C12 C4 -176.78(17) . . . . ?
Cu1 N2 C1 C2 175.1(2) . . . . ?
Cu1 N1 C11 C12 -1.0(2) . . . . ?
Cu1 N1 C11 C7 -179.87(17) . . . . ?
Cu1 N1 C10 C9 178.4(2) . . . . ?
Cu1 N3 C28 C27 -9.8(3) . . . . ?
O4 V1 O2 V2 -104.28(13) . . . 2_766 ?
O4 V1 O1 Cu1 143.82(11) . . . . ?
O15 C27 C28 N3 5.7(4) . . . . ?
N5 C24 C16 C17 178.4(2) . . . . ?
N5 C24 C16 C15 0.2(3) . . . . ?
O2 V1 O4 V2 93.11(13) . . . . ?
O2 V1 O1 Cu1 -95.97(12) . . . . ?
O2 V2 O4 V1 -37.20(15) 2_766 . . . ?
N2 C12 C11 N1 -1.7(3) . . . . ?
N2 C12 C11 C7 177.2(2) . . . . ?
N2 C12 C4 C3 0.9(3) . . . . ?
N2 C12 C4 C5 -178.2(2) . . . . ?
N2 C1 C2 C3 1.2(5) . . . . ?
O1 V1 O4 V2 -146.56(12) . . . . ?
O1 V1 O2 V2 135.81(12) . . . 2_766 ?
N1 C11 C7 C8 1.1(3) . . . . ?
N1 C11 C7 C6 -179.6(2) . . . . ?
O5 V2 O4 V1 -156.71(13) . . . . ?
N4 C23 C24 N5 0.8(3) . . . . ?
N4 C23 C24 C16 179.8(2) . . . . ?
N4 C23 C19 C18 -179.4(2) . . . . ?
N4 C23 C19 C20 0.1(3) . . . . ?
N4 C22 C21 C20 -1.0(4) . . . . ?
C23 N4 C22 C21 0.9(4) . . . . ?
C23 C24 C16 C17 -0.5(3) . . . . ?
C23 C24 C16 C15 -178.7(2) . . . . ?
C23 C19 C18 C17 -0.1(4) . . . . ?
C23 C19 C20 C21 -0.2(4) . . . . ?
N6 C26 C25 O7 2.7(5) . . . . ?
N6 C26 C25 O8B 163.7(18) . . . . ?
N6 C26 C25 O8A -166(4) . . . . ?
O3 V1 O4 V2 -26.17(16) . . . . ?
O3 V1 O2 V2 16.01(15) . . . 2_766 ?
O3 V1 O1 Cu1 23.13(15) . . . . ?
C12 N2 C1 C2 -1.0(4) . . . . ?
C12 C11 C7 C8 -177.7(2) . . . . ?
C12 C11 C7 C6 1.6(3) . . . . ?
C12 C4 C3 C2 -0.6(4) . . . . ?
C12 C4 C5 C6 0.6(4) . . . . ?
C24 N5 C13 C14 0.8(4) . . . . ?
C24 C23 C19 C18 -0.1(3) . . . . ?
C24 C23 C19 C20 179.5(2) . . . . ?
C24 C16 C17 C18 0.3(4) . . . . ?
C24 C16 C15 C14 0.7(4) . . . . ?
C11 N1 C10 C9 1.0(4) . . . . ?
C11 C12 C4 C3 -179.5(2) . . . . ?
C11 C12 C4 C5 1.4(3) . . . . ?
C11 C7 C8 C9 0.8(4) . . . . ?
C11 C7 C6 C5 0.4(4) . . . . ?
C7 C6 C5 C4 -1.5(4) . . . . ?
O6 V2 O4 V1 84.57(15) . . . . ?
C19 C23 C24 N5 -178.53(19) . . . . ?
C19 C23 C24 C16 0.4(3) . . . . ?
C19 C18 C17 C16 0.0(4) . . . . ?
O16 C27 C28 N3 -175.0(3) . . . . ?
C22 N4 C23 C24 -179.9(2) . . . . ?
C22 N4 C23 C19 -0.5(3) . . . . ?
C22 C21 C20 C19 0.6(4) . . . . ?
C18 C19 C20 C21 179.3(3) . . . . ?
C13 N5 C24 C23 178.0(2) . . . . ?
C13 N5 C24 C16 -1.0(3) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C4 C12 C11 N1 178.6(2) . . . . ?
C4 C12 C11 C7 -2.5(3) . . . . ?
C4 C3 C2 C1 -0.4(5) . . . . ?
C1 N2 C12 C11 -179.7(2) . . . . ?
C1 N2 C12 C4 -0.1(3) . . . . ?
C17 C16 C15 C14 -177.3(2) . . . . ?
C10 N1 C11 C12 176.8(2) . . . . ?
C10 N1 C11 C7 -2.0(3) . . . . ?
C10 C9 C8 C7 -1.7(4) . . . . ?
C3 C4 C5 C6 -178.5(3) . . . . ?
C8 C7 C6 C5 179.6(3) . . . . ?
C8 C9 C10 N1 0.8(5) . . . . ?
C6 C7 C8 C9 -178.5(3) . . . . ?
C15 C16 C17 C18 178.3(2) . . . . ?
C15 C14 C13 N5 0.2(4) . . . . ?
C20 C19 C18 C17 -179.6(3) . . . . ?
C5 C4 C3 C2 178.4(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.9975 -6.9961 2.0038 0.5537 -0.8793 0.0426
-5.9838 1.9837 -4.0002 -0.8396 0.3332 0.4137
0.9971 0.0027 7.9963 0.9794 0.3556 -0.1026
5.9988 -6.9972 -0.9949 0.1405 -0.9713 0.1479
-1.9997 -6.9977 3.0012 0.0059 -0.2311 1.0052
0.0027 2.9964 -8.9969 -0.9391 -0.2510 -0.3434
2.0101 -2.0084 -7.9874 -0.8113 -0.7038 0.0074
-6.9990 0.9995 3.9959 -0.0344 0.7485 0.6376
0.9997 6.9978 -2.0019 0.0339 0.3500 -0.8978
0.9972 -1.9968 7.9972 0.9260 0.2066 0.1231
-6.9987 5.9976 1.9947 -0.1274 1.0156 0.0724
-0.9971 0.9970 -7.9967 -0.9527 -0.2811 -0.0103
6.9984 -5.9973 -0.9952 0.2407 -0.9629 -0.0718
