#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:13:44 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301852 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/03/7060392.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_7060392
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         '2(C16 H22 Cu N4 O8 V2), 7(H2 O)'
_chemical_formula_sum            'C32 H58 Cu2 N8 O23 V4'
_chemical_formula_weight         1253.70
_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_date             2019-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-12 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.0718(16)
_cell_angle_beta                 108.6313(19)
_cell_angle_gamma                92.8695(18)
_cell_formula_units_Z            2
_cell_length_a                   11.9013(3)
_cell_length_b                   12.1828(2)
_cell_length_c                   18.2260(3)
_cell_measurement_reflns_used    26797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5380
_cell_measurement_theta_min      3.1940
_cell_volume                     2466.59(9)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -57.00   1.00   10.02    --  -24.73-178.00-150.00   58
  2  ω   -115.00 -57.00   1.00   10.02    --  -24.73-178.00 -30.00   58
  3  ω   -115.00 -57.00   1.00   10.02    --  -24.73-178.00  90.00   58
  4  ω      0.00 103.00   1.00   10.02    --   26.76  38.00  60.00  103
  5  ω     -7.00 105.00   1.00   10.02    --   26.76  77.00  60.00  112
  6  ω     35.00 117.00   1.00   10.02    --   26.76 178.00 -90.00   82
  7  ω    -47.00  56.00   1.00   10.02    --   26.76 -57.00 -90.00  103
  8  ω    -25.00  69.00   1.00   10.02    --   26.76 -99.00 150.00   94
  9  ω     32.00 115.00   1.00   10.02    --   26.76-178.00-120.00   83
 10  ω     -7.00 105.00   1.00   10.02    --   26.76  77.00 -90.00  112
 11  ω   -113.00 -53.00   1.00   10.02    --  -24.73 178.00 150.00   60
 12  ω    -99.00   5.00   1.00   10.02    --  -24.73 -57.00 -90.00  104
 13  ω     -7.00 105.00   1.00   10.02    --   26.76  77.00-120.00  112
 14  ω     -3.00 101.00   1.00   10.02    --   26.76  57.00-180.00  104
 15  ω    -25.00  69.00   1.00   10.02    --   26.76 -99.00   0.00   94
 16  ω    -25.00  69.00   1.00   10.02    --   26.76 -99.00  60.00   94
 17  ω     35.00 117.00   1.00   10.02    --   26.76 178.00 150.00   82
 18  ω    -25.00  69.00   1.00   10.02    --   26.76 -99.00-120.00   94
 19  ω    -19.00 108.00   1.00   10.02    --   26.76  19.00-150.00  127
 20  ω      0.00 103.00   1.00   10.02    --   26.76  38.00  90.00  103
 21  ω      0.00 103.00   1.00   10.02    --   26.76  38.00-150.00  103
 22  ω    -63.00 116.00   1.00   10.02    --   26.76   0.00-150.00  179
 23  ω    -63.00   5.00   1.00   10.02    --   26.76   0.00-120.00   68
 24  ω    -63.00 116.00   1.00   10.02    --   26.76   0.00-180.00  179
;
_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      0.0569803000
_diffrn_orient_matrix_UB_12      -0.0200668000
_diffrn_orient_matrix_UB_13      0.0105846000
_diffrn_orient_matrix_UB_21      -0.0254429000
_diffrn_orient_matrix_UB_22      -0.0523709000
_diffrn_orient_matrix_UB_23      -0.0234826000
_diffrn_orient_matrix_UB_31      0.0101268000
_diffrn_orient_matrix_UB_32      0.0186627000
_diffrn_orient_matrix_UB_33      -0.0327196000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.883
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         8700
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0609
_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)+(0.0415P)²+9.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7676
_reflns_number_total             8700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj06004f2.cif
_cod_data_source_block           ov_aml-403_mo
_cod_depositor_comments
'Adding full bibliography for 7060390--7060392.cif.'
_cod_database_code               7060392
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C32H58Cu2N8O23V4
_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.
;
_cell_oxdiff_angle_alpha         98.0718(16)
_cell_oxdiff_angle_beta          108.6313(19)
_cell_oxdiff_angle_gamma         92.8695(18)
_cell_oxdiff_length_a            11.9013(3)
_cell_oxdiff_length_b            12.1828(2)
_cell_oxdiff_length_c            18.2260(3)
_cell_oxdiff_measurement_reflns_used 26797
_cell_oxdiff_volume              2466.59(9)
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H)
  groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All N(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C30A-C31A \\sim C30B-C31B
 with sigma of 0.02
 C32B-C31B \\sim C32A-C31A
 with sigma of 0.02
 C33-C32A \\sim C32B-C33
 with sigma of 0.02
 C30B-C29 \\sim C29-C30A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N17) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C32B) = Uanis(C32A)
Uanis(C31B) = Uanis(C31A)
Uanis(C30B) = Uanis(C30A)
Uanis(C15A) = Uanis(C15B)
4. Rigid body (RIGU) restrains
 C29, C30B, C31B, C32B, C33, N34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12B, C13B, C16A, C14B, C15A, O8B, O7B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12A, N17, C13A, C14A, C16B, C15B, O7A, O8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H3BC)=Sof(H3BD)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13A)=Sof(H13B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C14B)=
 Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(O8B)=Sof(O7B)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(C12A)=Sof(H12A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C14A)=
 Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(O7A)=Sof(O8A)=FVAR(1)
 Sof(H29A)=Sof(C30B)=Sof(H30A)=Sof(H30B)=Sof(H33C)=Sof(H33D)=Sof(C31B)=
 Sof(H31C)=Sof(H31D)=Sof(C32B)=Sof(H32C)=Sof(H32D)=1-FVAR(2)
 Sof(H29)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(H33A)=Sof(H33B)=Sof(C31A)=
 Sof(H31A)=Sof(H31B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=FVAR(2)
6.a Free rotating group:
 O17(H17G,H17H), O22(H22A,H22B), O23(H23A,H23B), O19(H19A,H19B), O18(H18A,
 H18B), O20(H20A,H20B), O21(H21A,H21B)
6.b Ternary CH refined with riding coordinates:
 C12B(H12B), C12A(H12A), C29(H29A), C29(H29)
6.c Secondary CH2 refined with riding coordinates:
 N3(H3BC,H3BD), N3(H3AA,H3AB), N6(H6A,H6B), C13B(H13A,H13B), C16A(H16A,H16B),
 C13A(H13C,H13D), C14A(H14A,H14B), C16B(H16C,H16D), C14B(H14C,H14D), C15A(H15A,
 H15B), C15B(H15C,H15D), C30B(H30A,H30B), C30A(H30C,H30D), C33(H33A,H33B),
 C33(H33C,H33D), C31A(H31A,H31B), C31B(H31C,H31D), C32A(H32A,H32B), C32B(H32C,
 H32D)
6.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C7(H7), C8(H8), C2(H2), C9(H9), C4(H4), C24(H24), C27(H27),
 C26(H26), C18(H18), C3(H3), C21(H21), C20(H20), C19(H19), C25(H25)
6.e Idealised Me refined as rotating group:
 N17(H17A,H17B,H17C), N17(H17D,H17E,H17F), N34(H34A,H34B,H34C)
;
_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 6.608
_oxdiff_exptl_absorpt_empirical_full_min 0.626
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
Cu1 Cu 0.30851(6) 0.93932(5) 0.69571(3) 0.03638(17) Uani 1 1 d . . . . .
Cu2 Cu 0.19798(6) 0.60758(5) 0.81932(4) 0.03886(17) Uani 1 1 d . . . . .
V2 V 0.55799(8) 0.81534(7) 0.51870(5) 0.0358(2) Uani 1 1 d . . . . .
V3 V -0.04857(7) 0.46475(7) 0.85660(5) 0.0344(2) Uani 1 1 d . . . . .
V4 V 0.05883(8) 0.32622(7) 1.00607(5) 0.0381(2) Uani 1 1 d . . . . .
V1 V 0.54829(8) 1.06151(7) 0.64057(5) 0.0367(2) Uani 1 1 d . . . . .
O9 O 0.0175(3) 0.5055(3) 0.7963(2) 0.0452(9) Uani 1 1 d . . . . .
O15 O 0.1673(4) 0.6795(3) 0.7276(2) 0.0501(10) Uani 1 1 d . . . . .
O1 O 0.4907(3) 1.0483(3) 0.7104(2) 0.0452(9) Uani 1 1 d . . . . .
O3 O 0.6759(4) 1.1370(4) 0.6795(2) 0.0580(11) Uani 1 1 d . . . . .
N1 N 0.2239(4) 1.0658(3) 0.7249(2) 0.0359(9) Uani 1 1 d . . . . .
N2 N 0.2296(4) 0.9731(3) 0.5876(2) 0.0349(9) Uani 1 1 d . . . . .
N4 N 0.2670(4) 0.4840(3) 0.7702(3) 0.0381(10) Uani 1 1 d . . . . .
O12 O 0.0559(4) 0.4024(4) 0.9282(2) 0.0549(10) Uani 1 1 d . . . . .
O10 O -0.0994(4) 0.5829(4) 0.9015(2) 0.0659(12) Uani 1 1 d . . . . .
O2 O 0.4504(4) 1.1320(4) 0.5694(2) 0.0556(10) Uani 1 1 d . . . . .
O5 O 0.4357(4) 0.7333(4) 0.5032(3) 0.0623(12) Uani 1 1 d . . . . .
O11 O -0.1625(4) 0.3745(4) 0.8071(2) 0.0597(11) Uani 1 1 d . . . . .
N5 N 0.2833(4) 0.5463(4) 0.9162(3) 0.0401(10) Uani 1 1 d . . . . .
O4 O 0.5647(4) 0.9261(3) 0.5960(2) 0.0605(11) Uani 1 1 d . . . . .
O14 O 0.1516(4) 0.2328(4) 1.0081(3) 0.0692(13) Uani 1 1 d . . . . .
N3 N 0.3849(4) 0.8029(4) 0.6717(2) 0.0394(10) Uani 1 1 d . . . . .
H3BC H 0.330625 0.744023 0.653390 0.047 Uiso 0.54(2) 1 calc R . P A 2
H3BD H 0.418966 0.811352 0.635654 0.047 Uiso 0.54(2) 1 calc R . P A 2
H3AA H 0.330198 0.753444 0.635883 0.047 Uiso 0.46(2) 1 calc R . P A 1
H3AB H 0.440574 0.820706 0.651227 0.047 Uiso 0.46(2) 1 calc R . P A 1
O16 O 0.0919(4) 0.8248(4) 0.6761(3) 0.0671(12) Uani 1 1 d . . . . .
O17 O 0.3482(5) 0.8888(4) 0.9759(3) 0.0718(13) Uani 1 1 d . . . . .
H17G H 0.397898 0.870547 0.952800 0.108 Uiso 1 1 d G . . . .
H17H H 0.337236 0.955560 0.969076 0.108 Uiso 1 1 d G . . . .
O6 O 0.6729(4) 0.7461(4) 0.5429(3) 0.0645(12) Uani 1 1 d . . . . .
O13 O -0.0749(4) 0.2652(4) 0.9883(3) 0.0692(13) Uani 1 1 d . . . . .
N6 N 0.1368(4) 0.7423(4) 0.8628(3) 0.0492(12) Uani 1 1 d . . . . .
H6A H 0.091164 0.723166 0.890276 0.059 Uiso 1 1 calc R . . . .
H6B H 0.197248 0.790341 0.894548 0.059 Uiso 1 1 calc R . . . .
O22 O 0.2696(5) 0.6048(5) 0.5438(3) 0.0736(13) Uani 1 1 d . . . . .
H22A H 0.317827 0.560591 0.565689 0.110 Uiso 1 1 d G . . . .
H22B H 0.286753 0.612665 0.502879 0.110 Uiso 1 1 d G . . . .
O23 O 0.1581(5) 0.3994(4) 0.4607(4) 0.0769(14) Uani 1 1 d . . . . .
H23A H 0.097821 0.357154 0.458759 0.115 Uiso 1 1 d G . . . .
H23B H 0.209821 0.355211 0.457062 0.115 Uiso 1 1 d G . . . .
C23 C 0.3343(4) 0.4524(4) 0.9023(3) 0.0403(12) Uani 1 1 d . . . . .
C10 C 0.2406(5) 0.9226(5) 0.5205(3) 0.0433(12) Uani 1 1 d . . . . .
H10 H 0.283463 0.860785 0.521224 0.052 Uiso 1 1 calc R . . . .
C22 C 0.3319(4) 0.4224(4) 0.8198(3) 0.0388(11) Uani 1 1 d . . . . .
C5 C 0.1557(4) 1.1094(4) 0.6629(3) 0.0378(11) Uani 1 1 d . . . . .
O19 O 0.6702(5) 0.8892(5) 1.0071(3) 0.0896(17) Uani 1 1 d . . . . .
H19A H 0.619002 0.881136 0.961343 0.134 Uiso 1 1 d G . . . .
H19B H 0.727026 0.853570 1.000964 0.134 Uiso 1 1 d G . . . .
O18 O 0.5532(6) 1.1538(5) 0.8756(3) 0.0920(18) Uani 1 1 d . . . . .
H18A H 0.576211 1.119631 0.914585 0.138 Uiso 1 1 d G . . . .
H18B H 0.514222 1.107635 0.834746 0.138 Uiso 1 1 d G . . . .
C6 C 0.1654(4) 1.0616(4) 0.5866(3) 0.0358(11) Uani 1 1 d . . . . .
O20 O 0.0485(6) 0.6981(5) 0.5284(4) 0.0904(17) Uani 1 1 d . . . . .
H20A H 0.074378 0.634951 0.521698 0.136 Uiso 1 1 d G . . . .
H20B H 0.054037 0.709615 0.576554 0.136 Uiso 1 1 d G . . . .
C1 C 0.2195(5) 1.1030(4) 0.7962(3) 0.0424(12) Uani 1 1 d . . . . .
H1 H 0.265890 1.072724 0.838588 0.051 Uiso 1 1 calc R . . . .
C7 C 0.1138(5) 1.1025(5) 0.5174(3) 0.0498(14) Uani 1 1 d . . . . .
H7 H 0.070710 1.164104 0.517279 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1272(5) 1.0502(5) 0.4483(3) 0.0511(14) Uani 1 1 d . . . . .
H8 H 0.093620 1.076685 0.401418 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1487(5) 1.1846(5) 0.8095(4) 0.0508(14) Uani 1 1 d . . . . .
H2 H 0.147984 1.209621 0.859951 0.061 Uiso 1 1 calc R . . . .
C9 C 0.1899(5) 0.9600(5) 0.4500(3) 0.0497(14) Uani 1 1 d . . . . .
H9 H 0.198835 0.923505 0.404177 0.060 Uiso 1 1 calc R . . . .
C4 C 0.0818(5) 1.1921(5) 0.6722(4) 0.0499(14) Uani 1 1 d . . . . .
H4 H 0.035930 1.221735 0.629303 0.060 Uiso 1 1 calc R . . . .
C24 C 0.3834(5) 0.3893(5) 0.9604(4) 0.0542(15) Uani 1 1 d . . . . .
H24 H 0.416874 0.324360 0.949195 0.065 Uiso 1 1 calc R . . . .
C28 C 0.1116(5) 0.7652(5) 0.7280(4) 0.0509(14) Uani 1 1 d . . . . .
C11 C 0.4305(5) 0.8294(5) 0.8141(3) 0.0483(13) Uani 1 1 d . U . . .
C27 C 0.2822(5) 0.5806(6) 0.9886(3) 0.0514(14) Uani 1 1 d . . . . .
H27 H 0.247577 0.645401 0.998445 0.062 Uiso 1 1 calc R . . . .
O21 O 0.0650(7) 0.5623(6) 0.3647(4) 0.0991(19) Uani 1 1 d . . . . .
H21A H 0.030310 0.542160 0.315656 0.149 Uiso 1 1 d G . . . .
H21B H 0.096940 0.505201 0.380236 0.149 Uiso 1 1 d G . . . .
C26 C 0.3312(5) 0.5225(6) 1.0500(4) 0.0577(16) Uani 1 1 d . . . . .
H26 H 0.330253 0.548673 1.100217 0.069 Uiso 1 1 calc R . . . .
C18 C 0.2563(5) 0.4619(5) 0.6939(3) 0.0469(13) Uani 1 1 d . . . . .
H18 H 0.211393 0.505765 0.659931 0.056 Uiso 1 1 calc R . . . .
C3 C 0.0786(6) 1.2285(5) 0.7461(4) 0.0586(16) Uani 1 1 d . . . . .
H3 H 0.029351 1.282712 0.753717 0.070 Uiso 1 1 calc R . . . .
C21 C 0.3891(5) 0.3357(5) 0.7932(4) 0.0515(14) Uani 1 1 d . . . . .
H21 H 0.434860 0.293609 0.828267 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3776(6) 0.3131(5) 0.7154(4) 0.0603(17) Uani 1 1 d . . . . .
H20 H 0.415380 0.255501 0.697274 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3098(6) 0.3759(5) 0.6638(4) 0.0576(16) Uani 1 1 d . . . . .
H19 H 0.300055 0.361169 0.610558 0.069 Uiso 1 1 calc R . . . .
C25 C 0.3812(5) 0.4253(6) 1.0353(4) 0.0631(18) Uani 1 1 d . . . . .
H25 H 0.413007 0.384558 1.075264 0.076 Uiso 1 1 calc R . . . .
C12B C 0.4750(14) 0.7872(14) 0.7453(8) 0.041(3) Uani 0.54(2) 1 d . U P A 2
H12B H 0.544181 0.839281 0.751609 0.050 Uiso 0.54(2) 1 calc R . P A 2
C13B C 0.5210(16) 0.6766(13) 0.7503(7) 0.055(4) Uani 0.54(2) 1 d . U P A 2
H13A H 0.587235 0.683710 0.799001 0.066 Uiso 0.54(2) 1 calc R . P A 2
H13B H 0.458790 0.625671 0.754439 0.066 Uiso 0.54(2) 1 calc R . P A 2
C12A C 0.4406(18) 0.7506(14) 0.7427(10) 0.039(3) Uani 0.46(2) 1 d . U P A 1
H12A H 0.397584 0.677661 0.737351 0.046 Uiso 0.46(2) 1 calc R . P A 1
N17 N 0.7150(6) 0.3741(5) 0.6492(3) 0.0761(17) Uani 1 1 d . U . . .
H17A H 0.722996 0.344006 0.692109 0.114 Uiso 0.46(2) 1 calc GR . P A 1
H17B H 0.783994 0.410553 0.653367 0.114 Uiso 0.46(2) 1 calc GR . P A 1
H17C H 0.693553 0.320508 0.607327 0.114 Uiso 0.46(2) 1 calc GR . P A 1
H17D H 0.768885 0.361356 0.625421 0.114 Uiso 0.54(2) 1 calc GR . P A 2
H17E H 0.649294 0.327822 0.624206 0.114 Uiso 0.54(2) 1 calc GR . P A 2
H17F H 0.744283 0.363032 0.698691 0.114 Uiso 0.54(2) 1 calc GR . P A 2
C16A C 0.6229(18) 0.4521(19) 0.6404(12) 0.074(5) Uani 0.46(2) 1 d . U P A 1
H16A H 0.552041 0.414487 0.644712 0.089 Uiso 0.46(2) 1 calc R . P A 1
H16B H 0.602196 0.471261 0.588161 0.089 Uiso 0.46(2) 1 calc R . P A 1
C13A C 0.5696(15) 0.737(2) 0.7519(9) 0.064(5) Uani 0.46(2) 1 d . U P A 1
H13C H 0.606277 0.810852 0.753045 0.076 Uiso 0.46(2) 1 calc R . P A 1
H13D H 0.605389 0.718570 0.803720 0.076 Uiso 0.46(2) 1 calc R . P A 1
C14A C 0.608(2) 0.662(3) 0.6990(17) 0.100(10) Uani 0.46(2) 1 d . U P A 1
H14A H 0.538202 0.645579 0.652375 0.120 Uiso 0.46(2) 1 calc R . P A 1
H14B H 0.663739 0.709017 0.685340 0.120 Uiso 0.46(2) 1 calc R . P A 1
C16B C 0.686(2) 0.4900(15) 0.6478(11) 0.081(5) Uani 0.54(2) 1 d . U P A 2
H16C H 0.638182 0.497618 0.594944 0.097 Uiso 0.54(2) 1 calc R . P A 2
H16D H 0.758898 0.539221 0.662654 0.097 Uiso 0.54(2) 1 calc R . P A 2
C14B C 0.5609(15) 0.6244(14) 0.6873(11) 0.052(4) Uani 0.54(2) 1 d . U P A 2
H14C H 0.615741 0.678023 0.678032 0.063 Uiso 0.54(2) 1 calc R . P A 2
H14D H 0.492537 0.606215 0.639735 0.063 Uiso 0.54(2) 1 calc R . P A 2
C15A C 0.659(3) 0.560(2) 0.7003(15) 0.071(4) Uani 0.46(2) 1 d . U P A 1
H15A H 0.658226 0.537545 0.749259 0.086 Uiso 0.46(2) 1 calc R . P A 1
H15B H 0.741891 0.579425 0.707048 0.086 Uiso 0.46(2) 1 calc R . P A 1
C15B C 0.619(2) 0.5235(18) 0.7021(13) 0.071(4) Uani 0.54(2) 1 d . U P A 2
H15C H 0.559805 0.463148 0.697217 0.086 Uiso 0.54(2) 1 calc R . P A 2
H15D H 0.674208 0.535605 0.755639 0.086 Uiso 0.54(2) 1 calc R . P A 2
O8B O 0.471(3) 0.784(3) 0.8776(15) 0.074(6) Uani 0.54(2) 1 d . U P A 2
O7B O 0.381(2) 0.913(3) 0.8089(14) 0.043(4) Uani 0.54(2) 1 d . U P A 2
O7A O 0.353(3) 0.905(3) 0.7958(18) 0.042(5) Uani 0.46(2) 1 d . U P A 1
O8A O 0.464(4) 0.808(3) 0.8775(18) 0.069(6) Uani 0.46(2) 1 d . U P A 1
C29 C 0.0669(6) 0.7933(6) 0.7966(4) 0.0688(18) Uani 1 1 d D U . . .
H29A H 0.090989 0.873274 0.814119 0.083 Uiso 0.524(8) 1 calc R . P B 2
H29 H -0.007543 0.743898 0.778400 0.083 Uiso 0.476(8) 1 calc R . P B 1
C30B C -0.0598(11) 0.7851(11) 0.7724(9) 0.073(2) Uani 0.524(8) 1 d D U P B 2
H30A H -0.089182 0.707034 0.763699 0.087 Uiso 0.524(8) 1 calc R . P B 2
H30B H -0.088768 0.811040 0.722352 0.087 Uiso 0.524(8) 1 calc R . P B 2
C30A C 0.0247(13) 0.8963(11) 0.8144(10) 0.073(2) Uani 0.476(8) 1 d D . P B 1
H30C H 0.002905 0.929043 0.766881 0.087 Uiso 0.476(8) 1 calc R . P B 1
H30D H 0.091835 0.944098 0.852245 0.087 Uiso 0.476(8) 1 calc R . P B 1
C33 C -0.2089(10) 1.0339(8) 0.8539(6) 0.103(3) Uani 1 1 d D U . . .
H33A H -0.199513 1.020124 0.906549 0.124 Uiso 0.476(8) 1 calc R . P B 1
H33B H -0.270250 0.980349 0.815872 0.124 Uiso 0.476(8) 1 calc R . P B 1
H33C H -0.172978 1.032936 0.909604 0.124 Uiso 0.524(8) 1 calc R . P B 2
H33D H -0.285685 0.990023 0.836946 0.124 Uiso 0.524(8) 1 calc R . P B 2
N34 N -0.2322(6) 1.1513(5) 0.8447(4) 0.0792(17) Uani 1 1 d . U . . .
H34A H -0.174614 1.197677 0.880840 0.119 Uiso 1 1 calc GR . . . .
H34B H -0.302039 1.163971 0.850676 0.119 Uiso 1 1 calc GR . . . .
H34C H -0.233983 1.162111 0.797072 0.119 Uiso 1 1 calc GR . . . .
C31A C -0.0779(17) 0.9043(15) 0.8459(15) 0.089(4) Uani 0.476(8) 1 d D . P B 1
H31A H -0.055086 0.891677 0.899828 0.107 Uiso 0.476(8) 1 calc R . P B 1
H31B H -0.145978 0.852275 0.813899 0.107 Uiso 0.476(8) 1 calc R . P B 1
C31B C -0.1143(16) 0.8501(13) 0.8293(13) 0.089(4) Uani 0.524(8) 1 d D U P B 2
H31C H -0.061805 0.852065 0.882684 0.107 Uiso 0.524(8) 1 calc R . P B 2
H31D H -0.189943 0.810469 0.824054 0.107 Uiso 0.524(8) 1 calc R . P B 2
C32A C -0.1051(15) 1.0350(15) 0.8388(14) 0.089(4) Uani 0.476(8) 1 d D . P B 1
H32A H -0.043524 1.087471 0.877631 0.107 Uiso 0.476(8) 1 calc R . P B 1
H32B H -0.114379 1.051306 0.786765 0.107 Uiso 0.476(8) 1 calc R . P B 1
C32B C -0.1356(16) 0.9757(13) 0.8147(12) 0.089(4) Uani 0.524(8) 1 d D U P B 2
H32C H -0.058386 1.018779 0.831040 0.107 Uiso 0.524(8) 1 calc R . P B 2
H32D H -0.171686 0.974233 0.758686 0.107 Uiso 0.524(8) 1 calc R . P B 2
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'
V V 0.3005 0.5294 '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
N1 Cu1 O1 96.44(15) . . ?
N1 Cu1 N2 82.12(17) . . ?
N1 Cu1 N3 174.17(17) . . ?
N1 Cu1 O7B 93.5(7) . . ?
N2 Cu1 O1 92.42(15) . . ?
N2 Cu1 O7B 175.5(6) . . ?
N3 Cu1 O1 88.37(16) . . ?
N3 Cu1 N2 101.03(17) . . ?
N3 Cu1 O7B 83.3(7) . . ?
O7B Cu1 O1 88.8(10) . . ?
O7A Cu1 O1 97.0(12) . . ?
O7A Cu1 N1 92.2(8) . . ?
O7A Cu1 N2 169.5(10) . . ?
O7A Cu1 N3 83.9(9) . . ?
O15 Cu2 O9 102.49(15) . . ?
O15 Cu2 N4 91.45(17) . . ?
O15 Cu2 N5 161.68(18) . . ?
O15 Cu2 N6 83.58(17) . . ?
N4 Cu2 O9 94.68(16) . . ?
N4 Cu2 N5 81.46(18) . . ?
N4 Cu2 N6 173.84(18) . . ?
N5 Cu2 O9 94.94(15) . . ?
N6 Cu2 O9 89.96(18) . . ?
N6 Cu2 N5 102.20(19) . . ?
O2 V2 O4 110.8(2) 2_676 . ?
O5 V2 O2 109.0(2) . 2_676 ?
O5 V2 O4 106.7(2) . . ?
O6 V2 O2 109.2(2) . 2_676 ?
O6 V2 O5 110.0(2) . . ?
O6 V2 O4 111.1(2) . . ?
O9 V3 O12 108.51(19) . . ?
O9 V3 O10 108.9(2) . . ?
O12 V3 O10 111.1(2) . . ?
O11 V3 O9 109.5(2) . . ?
O11 V3 O12 109.8(2) . . ?
O11 V3 O10 109.0(2) . . ?
O10 V4 O12 111.2(2) 2_567 . ?
O14 V4 O12 108.7(2) . . ?
O14 V4 O10 110.9(2) . 2_567 ?
O14 V4 O13 109.6(3) . . ?
O13 V4 O12 108.5(2) . . ?
O13 V4 O10 107.9(2) . 2_567 ?
O1 V1 O2 109.01(19) . . ?
O1 V1 O4 108.6(2) . . ?
O3 V1 O1 108.5(2) . . ?
O3 V1 O2 108.7(2) . . ?
O3 V1 O4 111.5(2) . . ?
O4 V1 O2 110.5(2) . . ?
V3 O9 Cu2 131.8(2) . . ?
C28 O15 Cu2 116.3(4) . . ?
V1 O1 Cu1 126.34(19) . . ?
C5 N1 Cu1 114.2(3) . . ?
C1 N1 Cu1 126.7(4) . . ?
C1 N1 C5 118.8(4) . . ?
C10 N2 Cu1 127.1(4) . . ?
C10 N2 C6 119.3(4) . . ?
C6 N2 Cu1 113.4(3) . . ?
C22 N4 Cu2 115.1(4) . . ?
C22 N4 C18 119.5(5) . . ?
C18 N4 Cu2 125.4(4) . . ?
V3 O12 V4 138.9(2) . . ?
V3 O10 V4 139.1(3) . 2_567 ?
V2 O2 V1 140.1(2) 2_676 . ?
C23 N5 Cu2 113.9(4) . . ?
C27 N5 Cu2 126.8(4) . . ?
C27 N5 C23 118.8(5) . . ?
V1 O4 V2 157.7(3) . . ?
Cu1 N3 H3BC 110.3 . . ?
Cu1 N3 H3BD 110.3 . . ?
Cu1 N3 H3AA 109.0 . . ?
Cu1 N3 H3AB 109.0 . . ?
H3BC N3 H3BD 108.5 . . ?
H3AA N3 H3AB 107.8 . . ?
C12B N3 Cu1 107.2(6) . . ?
C12B N3 H3BC 110.3 . . ?
C12B N3 H3BD 110.3 . . ?
C12A N3 Cu1 112.8(6) . . ?
C12A N3 H3AA 109.0 . . ?
C12A N3 H3AB 109.0 . . ?
H17G O17 H17H 104.6 . . ?
Cu2 N6 H6A 110.1 . . ?
Cu2 N6 H6B 110.1 . . ?
H6A N6 H6B 108.5 . . ?
C29 N6 Cu2 107.8(4) . . ?
C29 N6 H6A 110.1 . . ?
C29 N6 H6B 110.1 . . ?
H22A O22 H22B 104.5 . . ?
H23A O23 H23B 104.5 . . ?
N5 C23 C22 114.3(4) . . ?
N5 C23 C24 122.3(5) . . ?
C24 C23 C22 123.3(5) . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C9 121.8(5) . . ?
C9 C10 H10 119.1 . . ?
N4 C22 C23 114.6(4) . . ?
N4 C22 C21 120.7(5) . . ?
C21 C22 C23 124.7(5) . . ?
N1 C5 C6 114.7(4) . . ?
N1 C5 C4 121.7(5) . . ?
C4 C5 C6 123.6(5) . . ?
H19A O19 H19B 104.4 . . ?
H18A O18 H18B 109.4 . . ?
N2 C6 C5 115.2(4) . . ?
N2 C6 C7 120.8(5) . . ?
C7 C6 C5 123.9(5) . . ?
H20A O20 H20B 104.5 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(5) . . ?
C2 C1 H1 118.8 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.3(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.2 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(6) . . ?
C3 C4 H4 120.9 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.5(6) . . ?
C25 C24 H24 120.8 . . ?
O15 C28 C29 116.1(5) . . ?
O16 C28 O15 124.1(6) . . ?
O16 C28 C29 119.8(6) . . ?
O8B C11 C12B 116.3(12) . . ?
O7B C11 C12B 115.7(15) . . ?
O7B C11 O8B 126.4(17) . . ?
O7A C11 C12A 114.6(15) . . ?
O8A C11 C12A 121.9(16) . . ?
O8A C11 O7A 121(2) . . ?
N5 C27 H27 119.0 . . ?
N5 C27 C26 122.1(6) . . ?
C26 C27 H27 119.0 . . ?
H21A O21 H21B 104.5 . . ?
C27 C26 H26 120.4 . . ?
C25 C26 C27 119.1(6) . . ?
C25 C26 H26 120.4 . . ?
N4 C18 H18 118.8 . . ?
N4 C18 C19 122.4(5) . . ?
C19 C18 H18 118.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.2 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C18 C19 H19 121.1 . . ?
C20 C19 C18 117.9(6) . . ?
C20 C19 H19 121.1 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N3 C12B C11 108.5(8) . . ?
N3 C12B H12B 105.4 . . ?
N3 C12B C13B 118.4(13) . . ?
C11 C12B H12B 105.4 . . ?
C13B C12B C11 112.8(13) . . ?
C13B C12B H12B 105.4 . . ?
C12B C13B H13A 107.6 . . ?
C12B C13B H13B 107.6 . . ?
H13A C13B H13B 107.1 . . ?
C14B C13B C12B 118.8(14) . . ?
C14B C13B H13A 107.6 . . ?
C14B C13B H13B 107.6 . . ?
N3 C12A C11 106.9(9) . . ?
N3 C12A H12A 109.8 . . ?
N3 C12A C13A 109.8(14) . . ?
C11 C12A H12A 109.8 . . ?
C13A C12A C11 110.6(16) . . ?
C13A C12A H12A 109.8 . . ?
H17A N17 H17B 109.5 . . ?
H17A N17 H17C 109.5 . . ?
H17B N17 H17C 109.5 . . ?
H17D N17 H17E 109.5 . . ?
H17D N17 H17F 109.5 . . ?
H17E N17 H17F 109.5 . . ?
C16A N17 H17A 109.5 . . ?
C16A N17 H17B 109.5 . . ?
C16A N17 H17C 109.5 . . ?
C16B N17 H17D 109.5 . . ?
C16B N17 H17E 109.5 . . ?
C16B N17 H17F 109.5 . . ?
N17 C16A H16A 108.6 . . ?
N17 C16A H16B 108.6 . . ?
N17 C16A C15A 114.8(17) . . ?
H16A C16A H16B 107.5 . . ?
C15A C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
C12A C13A H13C 106.3 . . ?
C12A C13A H13D 106.3 . . ?
H13C C13A H13D 106.4 . . ?
C14A C13A C12A 124.1(18) . . ?
C14A C13A H13C 106.3 . . ?
C14A C13A H13D 106.3 . . ?
C13A C14A H14A 102.9 . . ?
C13A C14A H14B 102.9 . . ?
H14A C14A H14B 105.1 . . ?
C15A C14A C13A 137(3) . . ?
C15A C14A H14A 102.9 . . ?
C15A C14A H14B 102.9 . . ?
N17 C16B H16C 109.3 . . ?
N17 C16B H16D 109.3 . . ?
N17 C16B C15B 111.5(16) . . ?
H16C C16B H16D 108.0 . . ?
C15B C16B H16C 109.3 . . ?
C15B C16B H16D 109.3 . . ?
C13B C14B H14C 108.5 . . ?
C13B C14B H14D 108.5 . . ?
C13B C14B C15B 114.9(17) . . ?
H14C C14B H14D 107.5 . . ?
C15B C14B H14C 108.5 . . ?
C15B C14B H14D 108.5 . . ?
C16A C15A H15A 104.7 . . ?
C16A C15A H15B 104.7 . . ?
C14A C15A C16A 130(2) . . ?
C14A C15A H15A 104.7 . . ?
C14A C15A H15B 104.7 . . ?
H15A C15A H15B 105.7 . . ?
C16B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B C16B 113.0(16) . . ?
C14B C15B H15C 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C11 O7B Cu1 113.1(18) . . ?
C11 O7A Cu1 119(2) . . ?
N6 C29 C28 109.7(5) . . ?
N6 C29 H29A 103.9 . . ?
N6 C29 H29 100.5 . . ?
C28 C29 H29A 103.9 . . ?
C28 C29 H29 100.5 . . ?
C30B C29 N6 121.4(8) . . ?
C30B C29 C28 112.0(8) . . ?
C30B C29 H29A 103.9 . . ?
C30A C29 N6 117.3(9) . . ?
C30A C29 C28 123.2(8) . . ?
C30A C29 H29 100.5 . . ?
C29 C30B H30A 108.2 . . ?
C29 C30B H30B 108.2 . . ?
C29 C30B C31B 116.3(13) . . ?
H30A C30B H30B 107.4 . . ?
C31B C30B H30A 108.2 . . ?
C31B C30B H30B 108.2 . . ?
C29 C30A H30C 106.9 . . ?
C29 C30A H30D 106.9 . . ?
C29 C30A C31A 121.6(12) . . ?
H30C C30A H30D 106.7 . . ?
C31A C30A H30C 106.9 . . ?
C31A C30A H30D 106.9 . . ?
H33A C33 H33B 109.8 . . ?
H33C C33 H33D 106.8 . . ?
N34 C33 H33A 112.2 . . ?
N34 C33 H33B 112.2 . . ?
N34 C33 H33C 107.2 . . ?
N34 C33 H33D 107.2 . . ?
C32A C33 H33A 112.2 . . ?
C32A C33 H33B 112.2 . . ?
C32A C33 N34 97.7(10) . . ?
C32B C33 H33C 107.2 . . ?
C32B C33 H33D 107.2 . . ?
C32B C33 N34 120.6(10) . . ?
C33 N34 H34A 109.5 . . ?
C33 N34 H34B 109.5 . . ?
C33 N34 H34C 109.5 . . ?
H34A N34 H34B 109.5 . . ?
H34A N34 H34C 109.5 . . ?
H34B N34 H34C 109.5 . . ?
C30A C31A H31A 111.7 . . ?
C30A C31A H31B 111.7 . . ?
C30A C31A C32A 100.6(11) . . ?
H31A C31A H31B 109.4 . . ?
C32A C31A H31A 111.7 . . ?
C32A C31A H31B 111.7 . . ?
C30B C31B H31C 108.8 . . ?
C30B C31B H31D 108.8 . . ?
C30B C31B C32B 113.7(13) . . ?
H31C C31B H31D 107.7 . . ?
C32B C31B H31C 108.8 . . ?
C32B C31B H31D 108.8 . . ?
C33 C32A C31A 99.3(11) . . ?
C33 C32A H32A 111.9 . . ?
C33 C32A H32B 111.9 . . ?
C31A C32A H32A 111.9 . . ?
C31A C32A H32B 111.9 . . ?
H32A C32A H32B 109.6 . . ?
C33 C32B C31B 116.8(12) . . ?
C33 C32B H32C 108.1 . . ?
C33 C32B H32D 108.1 . . ?
C31B C32B H32C 108.1 . . ?
C31B C32B H32D 108.1 . . ?
H32C C32B H32D 107.3 . . ?
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
Cu1 O1 2.404(4) . ?
Cu1 N1 1.985(4) . ?
Cu1 N2 2.004(4) . ?
Cu1 N3 1.995(4) . ?
Cu1 O7B 2.04(2) . ?
Cu1 O7A 1.85(3) . ?
Cu2 O9 2.312(4) . ?
Cu2 O15 1.936(4) . ?
Cu2 N4 1.989(4) . ?
Cu2 N5 2.002(4) . ?
Cu2 N6 1.994(4) . ?
V2 O2 1.787(4) 2_676 ?
V2 O5 1.645(4) . ?
V2 O4 1.787(4) . ?
V2 O6 1.615(4) . ?
V3 O9 1.656(3) . ?
V3 O12 1.779(4) . ?
V3 O10 1.783(4) . ?
V3 O11 1.629(4) . ?
V4 O12 1.793(4) . ?
V4 O10 1.789(4) 2_567 ?
V4 O14 1.620(4) . ?
V4 O13 1.635(4) . ?
V1 O1 1.650(4) . ?
V1 O3 1.626(4) . ?
V1 O2 1.796(4) . ?
V1 O4 1.783(4) . ?
O15 C28 1.264(7) . ?
N1 C5 1.357(7) . ?
N1 C1 1.333(6) . ?
N2 C10 1.338(7) . ?
N2 C6 1.352(6) . ?
N4 C22 1.334(6) . ?
N4 C18 1.342(7) . ?
N5 C23 1.352(7) . ?
N5 C27 1.330(7) . ?
N3 H3BC 0.8900 . ?
N3 H3BD 0.8900 . ?
N3 H3AA 0.8900 . ?
N3 H3AB 0.8900 . ?
N3 C12B 1.469(15) . ?
N3 C12A 1.499(17) . ?
O16 C28 1.244(7) . ?
O17 H17G 0.8493 . ?
O17 H17H 0.8501 . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C29 1.469(8) . ?
O22 H22A 0.8499 . ?
O22 H22B 0.8504 . ?
O23 H23A 0.8501 . ?
O23 H23B 0.8497 . ?
C23 C22 1.486(8) . ?
C23 C24 1.391(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(8) . ?
C22 C21 1.398(8) . ?
C5 C6 1.473(7) . ?
C5 C4 1.398(7) . ?
O19 H19A 0.8496 . ?
O19 H19B 0.8503 . ?
O18 H18A 0.8504 . ?
O18 H18B 0.8499 . ?
C6 C7 1.389(7) . ?
O20 H20A 0.8501 . ?
O20 H20B 0.8498 . ?
C1 H1 0.9300 . ?
C1 C2 1.380(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(9) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.371(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(9) . ?
C28 C29 1.511(9) . ?
C11 C12B 1.545(14) . ?
C11 C12A 1.546(16) . ?
C11 O8B 1.312(19) . ?
C11 O7B 1.21(2) . ?
C11 O7A 1.33(2) . ?
C11 O8A 1.17(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.394(8) . ?
O21 H21A 0.8493 . ?
O21 H21B 0.8501 . ?
C26 H26 0.9300 . ?
C26 C25 1.383(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(8) . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.367(9) . ?
C20 H20 0.9300 . ?
C20 C19 1.378(9) . ?
C19 H19 0.9300 . ?
C25 H25 0.9300 . ?
C12B H12B 0.9800 . ?
C12B C13B 1.48(2) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C13B C14B 1.457(18) . ?
C12A H12A 0.9800 . ?
C12A C13A 1.51(3) . ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N17 H17C 0.8900 . ?
N17 H17D 0.8900 . ?
N17 H17E 0.8900 . ?
N17 H17F 0.8900 . ?
N17 C16A 1.471(19) . ?
N17 C16B 1.473(17) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C15A 1.53(4) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.44(3) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A C15A 1.40(4) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B C15B 1.48(3) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C14B C15B 1.46(3) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29 0.9800 . ?
C29 C30B 1.424(13) . ?
C29 C30A 1.410(13) . ?
C30B H30A 0.9700 . ?
C30B H30B 0.9700 . ?
C30B C31B 1.541(16) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C31A 1.508(16) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 N34 1.492(10) . ?
C33 C32A 1.348(16) . ?
C33 C32B 1.446(15) . ?
N34 H34A 0.8900 . ?
N34 H34B 0.8900 . ?
N34 H34C 0.8900 . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31A C32A 1.655(18) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C31B C32B 1.609(17) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3AA O22 0.89 2.20 3.031(7) 154.4 . yes
O17 H17G O8B 0.85 2.05 2.86(3) 160.3 . yes
O17 H17G O8A 0.85 1.88 2.70(3) 162.1 . yes
O17 H17H O19 0.85 1.89 2.706(8) 159.8 2_677 yes
N6 H6A O13 0.89 2.27 3.042(6) 145.2 2_567 yes
N6 H6B O17 0.89 2.11 2.995(8) 173.5 . yes
O22 H22B O5 0.85 2.24 2.804(7) 123.4 . yes
O23 H23A O20 0.85 1.93 2.753(8) 162.6 2_566 yes
O23 H23B O6 0.85 1.91 2.757(6) 175.5 2_666 yes
O19 H19A O8B 0.85 2.09 2.84(4) 146.9 . yes
O19 H19A O8A 0.85 2.04 2.82(4) 152.1 . yes
O19 H19B O14 0.85 1.87 2.714(7) 175.5 2_667 yes
O18 H18A O17 0.85 1.93 2.720(8) 154.0 2_677 yes
O18 H18B O1 0.85 2.20 2.942(7) 145.5 . yes
O20 H20A O22 0.85 2.29 2.866(8) 125.7 . yes
O20 H20B O16 0.85 2.04 2.786(9) 146.1 . yes
O21 H21A O9 0.85 1.93 2.765(7) 168.9 2_566 yes
O21 H21B O23 0.85 2.07 2.861(8) 154.7 . yes
N17 H17B O21 0.89 1.95 2.792(11) 157.7 2_666 yes
N17 H17C O5 0.89 2.10 2.864(7) 143.6 2_666 yes
N17 H17F O11 0.89 1.91 2.779(7) 163.9 1_655 yes
N34 H34A O13 0.89 1.97 2.805(8) 155.6 1_565 yes
N34 H34B O18 0.89 1.92 2.786(10) 164.0 1_455 yes
N34 H34C O3 0.89 2.04 2.833(7) 148.1 1_455 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350109
