# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ov_8-31-t1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2gyxzb
_database_code_depnum_ccdc_archive 'CCDC 2292883'
loop_
_audit_author_name
_audit_author_address
'Qingsong Deng'
;South China University Of Technology
China
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Cu N2 O7 V'
_chemical_formula_sum            'C32 H24 Cu N2 O7 V'
_chemical_formula_weight         663.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCuV
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3860(2)
_cell_length_b                   13.3981(4)
_cell_length_c                   15.4197(4)
_cell_angle_alpha                71.938(2)
_cell_angle_beta                 84.339(2)
_cell_angle_gamma                83.891(2)
_cell_volume                     1438.99(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16279
_cell_measurement_temperature    303.27(10)
_cell_measurement_theta_max      31.2270
_cell_measurement_theta_min      2.4050
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21737
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.932
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.27(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  10.00   0.50    1.30    --    3.98 -38.00   0.00  124
  2  ω    -40.00  13.00   0.50    1.30    --    3.98 -33.00  29.00  106
  3  ω    -15.00  36.00   0.50    1.30    --    3.98 -99.00   0.00  102
  4  ω    -68.00  12.00   0.50    1.30    --    3.98 -38.00 -90.00  160
  5  ω     -6.00  77.00   0.50    1.30    --    3.98  33.00-171.00  166
  6  ω    -18.00   7.00   0.50    1.30    --   -4.92 -99.00-150.00   50
  7  ω    -18.00   7.00   0.50    1.30    --   -4.92 -99.00  30.00   50
  8  ω    -17.00  17.00   0.50    1.30    --   -4.92 -99.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0107033000
_diffrn_orient_matrix_UB_12      0.0485956000
_diffrn_orient_matrix_UB_13      0.0067347000
_diffrn_orient_matrix_UB_21      -0.0418602000
_diffrn_orient_matrix_UB_22      0.0202457000
_diffrn_orient_matrix_UB_23      -0.0193249000
_diffrn_orient_matrix_UB_31      -0.0354108000
_diffrn_orient_matrix_UB_32      -0.0122598000
_diffrn_orient_matrix_UB_33      0.0439718000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6037
_reflns_number_total             7306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     987
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.109
_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)+(0.0811P)²+5.0171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C26 \\sim N1-C26A
 with sigma of 0.02
 N2-C19 \\sim N2-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C19-C26 \\sim C19A-C26A
 with sigma of 0.02
 C20-C25 \\sim C20A-C25A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C25-C24 \\sim C25A-C24A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C27-C32 \\sim C27A-C32A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.02
 N1-C19 \\sim N1-C19A
 with sigma of 0.04
 N1-C27 \\sim N1-C27A
 with sigma of 0.04
 N2-C20 \\sim N2-C20A
 with sigma of 0.04
 N2-C26 \\sim N2-C26A
 with sigma of 0.04
 C19-C25 \\sim C19A-C25A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C19-C27 \\sim C19A-C27A
 with sigma of 0.04
 C20-C24 \\sim C20A-C24A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C20-C26 \\sim C20A-C26A
 with sigma of 0.04
 C25-C23 \\sim C25A-C23A
 with sigma of 0.04
 C25-C21 \\sim C25A-C21A
 with sigma of 0.04
 C24-C22 \\sim C24A-C22A
 with sigma of 0.04
 C23-C21 \\sim C23A-C21A
 with sigma of 0.04
 C26-C32 \\sim C26A-C32A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 C32-C28 \\sim C32A-C28A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 C30-C28 \\sim C30A-C28A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Others
 Fixed Sof: C19(0.5) H19(0.5) C20(0.5) C25(0.5) H25(0.5) C24(0.5) H24(0.5)
 C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5) H21(0.5) C26(0.5) H26(0.5)
 C27(0.5) C32(0.5) H32(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C29(0.5)
 H29(0.5) C28(0.5) H28(0.5) C19A(0.5) H19A(0.5) C20A(0.5) C25A(0.5) H25A(0.5)
 C24A(0.5) H24A(0.5) C23A(0.5) H23A(0.5) C22A(0.5) H22A(0.5) C21A(0.5)
 H21A(0.5) C26A(0.5) H26A(0.5) C27A(0.5) C32A(0.5) H32A(0.5) C31A(0.5)
 H31A(0.5) C30A(0.5) H30A(0.5) C29A(0.5) H29A(0.5) C28A(0.5) H28A(0.5)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C26(H26), C19A(H19A), C26A(H26A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C14(H14), C15(H15), C17(H17), C25(H25), C24(H24),
 C23(H23), C22(H22), C21(H21), C32(H32), C31(H31), C30(H30), C29(H29), C28(H28),
  C25A(H25A), C24A(H24A), C23A(H23A), C22A(H22A), C21A(H21A), C32A(H32A),
 C31A(H31A), C30A(H30A), C29A(H29A), C28A(H28A)
6.c Fitted hexagon refined as free rotating group:
 C20(C25,C24,C23,C22,C21), C27(C32,C31,C30,C29,C28), C20A(C25A,C24A,C23A,C22A,
 C21A), C27A(C32A,C31A,C30A,C29A,C28A)
6.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C18(H18a,H18b,H18c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.22507(8) 0.93478(4) 0.12605(3) 0.03652(17) Uani 1 1 d . U . . .
V1 V 0.23431(10) 1.08467(6) -0.06123(5) 0.03331(19) Uani 1 1 d . U . . .
O1 O 0.1938(7) 0.9878(4) -0.2736(2) 0.0685(12) Uani 1 1 d . U . . .
O2 O 0.1408(5) 1.2298(3) -0.0916(2) 0.0470(8) Uani 1 1 d . U . . .
O4 O 0.1307(5) 1.0603(3) -0.1636(2) 0.0400(7) Uani 1 1 d . U . . .
O5 O 0.2056(5) 1.0834(2) 0.0669(2) 0.0391(7) Uani 1 1 d . U . . .
O6 O 0.1843(4) 0.9355(2) 0.0047(2) 0.0345(6) Uani 1 1 d . U . . .
O7 O 0.1102(9) 1.3933(3) -0.0895(4) 0.0863(16) Uani 1 1 d . U . . .
N1 N 0.2647(6) 0.7866(3) 0.1758(3) 0.0431(8) Uani 1 1 d D U . . .
N2 N 0.2546(7) 0.9448(4) 0.2437(3) 0.0492(9) Uani 1 1 d D U . . .
C1 C 0.1894(7) 0.9793(4) -0.1938(3) 0.0418(9) Uani 1 1 d . U . . .
C2 C 0.2429(6) 0.8747(4) -0.1257(3) 0.0351(8) Uani 1 1 d . U . . .
C3 C 0.2920(7) 0.7896(4) -0.1595(3) 0.0417(9) Uani 1 1 d . U . . .
H3 H 0.297362 0.802072 -0.222455 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3326(7) 0.6887(4) -0.1053(4) 0.0455(10) Uani 1 1 d . U . . .
C5 C 0.3301(7) 0.6722(4) -0.0124(4) 0.0443(10) Uani 1 1 d . U . . .
H5 H 0.359870 0.604626 0.025511 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2839(6) 0.7539(3) 0.0271(3) 0.0374(9) Uani 1 1 d . U . . .
C7 C 0.2386(6) 0.8555(3) -0.0306(3) 0.0321(8) Uani 1 1 d . U . . .
C8 C 0.2913(8) 0.7252(4) 0.1267(3) 0.0470(11) Uani 1 1 d . U . . .
H8 H 0.318368 0.654247 0.157170 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3772(10) 0.5990(5) -0.1454(5) 0.0637(15) Uani 1 1 d . U . . .
H9A H 0.484759 0.558015 -0.119937 0.095 Uiso 1 1 calc R U . . .
H9B H 0.398419 0.626659 -0.210515 0.095 Uiso 1 1 calc R U . . .
H9C H 0.276858 0.555298 -0.131177 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1378(8) 1.3006(4) -0.0492(4) 0.0519(11) Uani 1 1 d . U . . .
C11 C 0.1620(7) 1.2667(4) 0.0517(4) 0.0460(10) Uani 1 1 d . U . . .
C12 C 0.1966(6) 1.1612(4) 0.1056(3) 0.0402(9) Uani 1 1 d . U . . .
C13 C 0.2149(7) 1.1369(4) 0.1999(4) 0.0469(10) Uani 1 1 d . U . . .
C14 C 0.2474(8) 1.0312(5) 0.2623(4) 0.0538(12) Uani 1 1 d . U . . .
H14 H 0.264803 1.026299 0.322445 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1941(8) 1.2193(5) 0.2387(5) 0.0588(13) Uani 1 1 d . U . . .
H15 H 0.207167 1.203962 0.300931 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1548(8) 1.3228(5) 0.1874(5) 0.0619(13) Uani 1 1 d . U . . .
C17 C 0.1420(8) 1.3449(4) 0.0953(5) 0.0564(12) Uani 1 1 d . U . . .
H17 H 0.119097 1.414677 0.060393 0.068 Uiso 1 1 calc R U . . .
C18 C 0.1245(12) 1.4113(6) 0.2323(6) 0.086(2) Uani 1 1 d . U . . .
H18A H 0.240201 1.428790 0.244416 0.128 Uiso 1 1 calc R U . . .
H18B H 0.051003 1.388190 0.288652 0.128 Uiso 1 1 calc R U . . .
H18C H 0.063283 1.472326 0.191880 0.128 Uiso 1 1 calc R U . . .
C19 C 0.232(2) 0.8409(9) 0.3133(7) 0.0605(19) Uani 0.5 1 d D U P A 1
H19 H 0.101589 0.831878 0.317200 0.073 Uiso 0.5 1 calc R U P A 1
C20 C 0.2694(15) 0.8346(10) 0.4027(5) 0.073(2) Uani 0.5 1 d DG U P A 1
C25 C 0.0886(13) 0.8387(11) 0.4371(7) 0.088(3) Uani 0.5 1 d DG U P A 1
H25 H -0.004993 0.843566 0.399501 0.105 Uiso 0.5 1 calc R U P A 1
C24 C 0.0476(13) 0.8356(11) 0.5278(7) 0.099(3) Uani 0.5 1 d DG U P A 1
H24 H -0.073396 0.838303 0.550889 0.119 Uiso 0.5 1 calc R U P A 1
C23 C 0.1875(17) 0.8283(11) 0.5841(6) 0.101(3) Uani 0.5 1 d DG U P A 1
H23 H 0.160056 0.826212 0.644767 0.121 Uiso 0.5 1 calc R U P A 1
C22 C 0.3683(15) 0.8242(11) 0.5496(7) 0.099(3) Uani 0.5 1 d DG U P A 1
H22 H 0.461912 0.819386 0.587256 0.119 Uiso 0.5 1 calc R U P A 1
C21 C 0.4093(12) 0.8274(10) 0.4589(7) 0.091(2) Uani 0.5 1 d DG U P A 1
H21 H 0.530320 0.824650 0.435867 0.109 Uiso 0.5 1 calc R U P A 1
C26 C 0.322(2) 0.7588(8) 0.2721(7) 0.059(2) Uani 0.5 1 d D U P A 1
H26 H 0.441816 0.786972 0.256581 0.071 Uiso 0.5 1 calc R U P A 1
C27 C 0.3842(16) 0.6525(7) 0.3136(7) 0.074(2) Uani 0.5 1 d DG U P A 1
C32 C 0.2896(14) 0.5768(9) 0.3800(8) 0.095(2) Uani 0.5 1 d DG U P A 1
H32 H 0.169016 0.592533 0.398281 0.113 Uiso 0.5 1 calc R U P A 1
C31 C 0.3752(18) 0.4775(8) 0.4190(8) 0.104(3) Uani 0.5 1 d DG U P A 1
H31 H 0.311950 0.426775 0.463406 0.124 Uiso 0.5 1 calc R U P A 1
C30 C 0.5555(19) 0.4539(7) 0.3916(9) 0.109(3) Uani 0.5 1 d DG U P A 1
H30 H 0.612751 0.387463 0.417701 0.131 Uiso 0.5 1 calc R U P A 1
C29 C 0.6500(14) 0.5297(10) 0.3252(9) 0.104(3) Uani 0.5 1 d DG U P A 1
H29 H 0.770622 0.513909 0.306869 0.125 Uiso 0.5 1 calc R U P A 1
C28 C 0.5644(16) 0.6290(8) 0.2862(8) 0.098(3) Uani 0.5 1 d DG U P A 1
H28 H 0.627691 0.679669 0.241743 0.117 Uiso 0.5 1 calc R U P A 1
C19A C 0.320(2) 0.8370(9) 0.3079(7) 0.064(2) Uani 0.5 1 d D U P A 2
H19A H 0.450553 0.833063 0.289636 0.077 Uiso 0.5 1 calc R U P A 2
C20A C 0.3206(13) 0.8393(10) 0.4023(5) 0.0683(19) Uani 0.5 1 d DG U P A 2
C25A C 0.1881(11) 0.8377(10) 0.4732(7) 0.086(2) Uani 0.5 1 d DG U P A 2
H25A H 0.067942 0.828119 0.466591 0.103 Uiso 0.5 1 calc R U P A 2
C24A C 0.2353(14) 0.8504(10) 0.5540(6) 0.093(2) Uani 0.5 1 d DG U P A 2
H24A H 0.146750 0.849346 0.601415 0.111 Uiso 0.5 1 calc R U P A 2
C23A C 0.4150(15) 0.8647(10) 0.5638(5) 0.088(2) Uani 0.5 1 d DG U P A 2
H23A H 0.446574 0.873206 0.617866 0.105 Uiso 0.5 1 calc R U P A 2
C22A C 0.5474(11) 0.8663(9) 0.4929(7) 0.084(3) Uani 0.5 1 d DG U P A 2
H22A H 0.667595 0.875843 0.499490 0.101 Uiso 0.5 1 calc R U P A 2
C21A C 0.5002(12) 0.8536(9) 0.4121(5) 0.076(2) Uani 0.5 1 d DG U P A 2
H21A H 0.588790 0.854616 0.364664 0.092 Uiso 0.5 1 calc R U P A 2
C26A C 0.256(2) 0.7520(8) 0.2763(7) 0.061(2) Uani 0.5 1 d D U P A 2
H26A H 0.124229 0.762269 0.289682 0.074 Uiso 0.5 1 calc R U P A 2
C27A C 0.2870(17) 0.6428(6) 0.3246(7) 0.076(2) Uani 0.5 1 d DG U P A 2
C32A C 0.1503(14) 0.5839(9) 0.3786(8) 0.099(3) Uani 0.5 1 d DG U P A 2
H32A H 0.031829 0.614578 0.381834 0.118 Uiso 0.5 1 calc R U P A 2
C31A C 0.1908(17) 0.4791(8) 0.4279(8) 0.101(3) Uani 0.5 1 d DG U P A 2
H31A H 0.099340 0.439644 0.464036 0.121 Uiso 0.5 1 calc R U P A 2
C30A C 0.368(2) 0.4332(7) 0.4231(9) 0.108(3) Uani 0.5 1 d DG U P A 2
H30A H 0.394939 0.363090 0.456084 0.130 Uiso 0.5 1 calc R U P A 2
C29A C 0.5045(15) 0.4922(10) 0.3691(10) 0.109(3) Uani 0.5 1 d DG U P A 2
H29A H 0.623030 0.461471 0.365933 0.131 Uiso 0.5 1 calc R U P A 2
C28A C 0.4641(15) 0.5970(9) 0.3199(8) 0.102(3) Uani 0.5 1 d DG U P A 2
H28A H 0.555522 0.636405 0.283731 0.122 Uiso 0.5 1 calc R U P A 2
O3 O 0.4462(5) 1.0823(3) -0.0889(3) 0.0523(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 V1 2.9616(9) . ?
Cu1 O5 1.912(3) . ?
Cu1 O6 1.921(3) . ?
Cu1 N1 1.895(4) . ?
Cu1 N2 1.895(4) . ?
V1 O2 1.921(3) . ?
V1 O4 1.948(3) . ?
V1 O5 1.961(3) . ?
V1 O6 1.997(3) . ?
V1 O3 1.581(4) . ?
O1 C1 1.197(6) . ?
O2 C10 1.306(7) . ?
O4 C1 1.325(6) . ?
O5 C12 1.346(5) . ?
O6 C7 1.353(5) . ?
O7 C10 1.209(6) . ?
N1 C8 1.269(6) . ?
N1 C26 1.506(10) . ?
N1 C26A 1.471(10) . ?
N2 C14 1.270(7) . ?
N2 C19 1.485(11) . ?
N2 C19A 1.535(11) . ?
C1 C2 1.508(6) . ?
C2 C3 1.394(6) . ?
C2 C7 1.406(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C4 C5 1.378(7) . ?
C4 C9 1.506(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.407(6) . ?
C6 C7 1.403(6) . ?
C6 C8 1.468(6) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.503(8) . ?
C11 C12 1.412(7) . ?
C11 C17 1.398(7) . ?
C12 C13 1.404(7) . ?
C13 C14 1.455(8) . ?
C13 C15 1.398(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.384(9) . ?
C16 C17 1.367(9) . ?
C16 C18 1.536(8) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.407(11) . ?
C19 C26 1.498(13) . ?
C20 C25 1.3900 . ?
C20 C21 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C26 H26 0.9800 . ?
C26 C27 1.416(11) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C19A H19A 0.9800 . ?
C19A C20A 1.466(10) . ?
C19A C26A 1.502(14) . ?
C20A C25A 1.3900 . ?
C20A C21A 1.3900 . ?
C25A H25A 0.9300 . ?
C25A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C26A H26A 0.9800 . ?
C26A C27A 1.426(11) . ?
C27A C32A 1.3900 . ?
C27A C28A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C31A 1.3900 . ?
C31A H31A 0.9300 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9300 . ?

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
O5 Cu1 V1 40.73(9) . . ?
O5 Cu1 O6 80.58(13) . . ?
O6 Cu1 V1 41.87(9) . . ?
N1 Cu1 V1 134.82(12) . . ?
N1 Cu1 O5 174.09(16) . . ?
N1 Cu1 O6 96.31(15) . . ?
N2 Cu1 V1 134.67(14) . . ?
N2 Cu1 O5 95.35(17) . . ?
N2 Cu1 O6 175.39(16) . . ?
N2 Cu1 N1 87.93(18) . . ?
O2 V1 Cu1 124.68(12) . . ?
O2 V1 O4 94.02(15) . . ?
O2 V1 O5 86.75(15) . . ?
O2 V1 O6 146.14(15) . . ?
O4 V1 Cu1 123.70(10) . . ?
O4 V1 O5 148.26(15) . . ?
O4 V1 O6 84.66(13) . . ?
O5 V1 Cu1 39.50(9) . . ?
O5 V1 O6 77.54(13) . . ?
O6 V1 Cu1 39.95(8) . . ?
O3 V1 Cu1 101.39(14) . . ?
O3 V1 O2 107.52(19) . . ?
O3 V1 O4 103.47(18) . . ?
O3 V1 O5 106.52(18) . . ?
O3 V1 O6 105.66(17) . . ?
C10 O2 V1 132.4(4) . . ?
C1 O4 V1 122.2(3) . . ?
Cu1 O5 V1 99.77(14) . . ?
C12 O5 Cu1 127.9(3) . . ?
C12 O5 V1 131.9(3) . . ?
Cu1 O6 V1 98.18(13) . . ?
C7 O6 Cu1 124.8(3) . . ?
C7 O6 V1 122.6(3) . . ?
C8 N1 Cu1 122.9(3) . . ?
C8 N1 C26 124.2(5) . . ?
C8 N1 C26A 124.6(5) . . ?
C26 N1 Cu1 109.9(5) . . ?
C26A N1 Cu1 112.4(5) . . ?
C14 N2 Cu1 124.1(4) . . ?
C14 N2 C19 124.0(6) . . ?
C14 N2 C19A 124.7(5) . . ?
C19 N2 Cu1 109.6(5) . . ?
C19A N2 Cu1 110.4(5) . . ?
O1 C1 O4 120.6(5) . . ?
O1 C1 C2 120.3(5) . . ?
O4 C1 C2 119.0(4) . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 C7 117.8(4) . . ?
C7 C2 C1 124.9(4) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(4) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C9 121.4(5) . . ?
C5 C4 C9 121.2(5) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C8 116.3(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 C8 125.2(4) . . ?
O6 C7 C2 119.2(4) . . ?
O6 C7 C6 120.5(4) . . ?
C6 C7 C2 120.2(4) . . ?
N1 C8 C6 127.1(4) . . ?
N1 C8 H8 116.5 . . ?
C6 C8 H8 116.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C11 119.8(4) . . ?
O7 C10 O2 120.9(6) . . ?
O7 C10 C11 119.3(5) . . ?
C12 C11 C10 124.3(4) . . ?
C17 C11 C10 117.5(5) . . ?
C17 C11 C12 118.1(5) . . ?
O5 C12 C11 119.7(4) . . ?
O5 C12 C13 120.0(4) . . ?
C13 C12 C11 120.3(4) . . ?
C12 C13 C14 125.1(4) . . ?
C15 C13 C12 118.4(5) . . ?
C15 C13 C14 116.5(5) . . ?
N2 C14 C13 127.1(5) . . ?
N2 C14 H14 116.4 . . ?
C13 C14 H14 116.4 . . ?
C13 C15 H15 119.0 . . ?
C16 C15 C13 122.1(6) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C18 121.1(6) . . ?
C17 C16 C15 118.5(5) . . ?
C17 C16 C18 120.4(6) . . ?
C11 C17 H17 118.7 . . ?
C16 C17 C11 122.6(6) . . ?
C16 C17 H17 118.7 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19 104.6 . . ?
N2 C19 C26 107.0(8) . . ?
C20 C19 N2 115.4(9) . . ?
C20 C19 H19 104.6 . . ?
C20 C19 C26 119.0(10) . . ?
C26 C19 H19 104.6 . . ?
C25 C20 C19 96.4(9) . . ?
C25 C20 C21 120.0 . . ?
C21 C20 C19 143.6(9) . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
N1 C26 H26 97.1 . . ?
C19 C26 N1 107.9(8) . . ?
C19 C26 H26 97.1 . . ?
C27 C26 N1 116.7(9) . . ?
C27 C26 C19 130.8(9) . . ?
C27 C26 H26 97.1 . . ?
C32 C27 C26 127.0(9) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 C26 112.9(9) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
N2 C19A H19A 101.6 . . ?
C20A C19A N2 111.6(9) . . ?
C20A C19A H19A 101.6 . . ?
C20A C19A C26A 127.3(10) . . ?
C26A C19A N2 109.0(8) . . ?
C26A C19A H19A 101.6 . . ?
C25A C20A C19A 135.1(8) . . ?
C25A C20A C21A 120.0 . . ?
C21A C20A C19A 104.7(8) . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
N1 C26A C19A 108.8(8) . . ?
N1 C26A H26A 100.0 . . ?
C19A C26A H26A 100.0 . . ?
C27A C26A N1 119.6(9) . . ?
C27A C26A C19A 122.6(10) . . ?
C27A C26A H26A 100.0 . . ?
C32A C27A C26A 122.6(10) . . ?
C32A C27A C28A 120.0 . . ?
C28A C27A C26A 117.3(10) . . ?
C27A C32A H32A 120.0 . . ?
C27A C32A C31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C31A C30A C29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?

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
Cu1 O5 C12 C11 -173.0(3) . . . . ?
Cu1 O5 C12 C13 4.7(6) . . . . ?
Cu1 O6 C7 C2 -164.0(3) . . . . ?
Cu1 O6 C7 C6 18.2(6) . . . . ?
Cu1 N1 C8 C6 -4.6(8) . . . . ?
Cu1 N1 C26 C19 31.1(12) . . . . ?
Cu1 N1 C26 C27 -170.3(9) . . . . ?
Cu1 N1 C26A C19A -30.6(13) . . . . ?
Cu1 N1 C26A C27A -178.7(10) . . . . ?
Cu1 N2 C14 C13 0.5(9) . . . . ?
Cu1 N2 C19 C20 173.8(9) . . . . ?
Cu1 N2 C19 C26 38.8(11) . . . . ?
Cu1 N2 C19A C20A -172.5(8) . . . . ?
Cu1 N2 C19A C26A -26.9(12) . . . . ?
V1 Cu1 N1 C8 -5.9(6) . . . . ?
V1 Cu1 N1 C26 155.2(6) . . . . ?
V1 Cu1 N1 C26A 175.6(7) . . . . ?
V1 Cu1 N2 C14 15.8(6) . . . . ?
V1 Cu1 N2 C19 179.3(6) . . . . ?
V1 Cu1 N2 C19A -154.7(7) . . . . ?
V1 O2 C10 O7 162.7(5) . . . . ?
V1 O2 C10 C11 -19.6(8) . . . . ?
V1 O4 C1 O1 -145.1(5) . . . . ?
V1 O4 C1 C2 37.6(6) . . . . ?
V1 O5 C12 C11 16.1(6) . . . . ?
V1 O5 C12 C13 -166.3(3) . . . . ?
V1 O6 C7 C2 -33.4(5) . . . . ?
V1 O6 C7 C6 148.8(3) . . . . ?
O1 C1 C2 C3 -1.7(7) . . . . ?
O1 C1 C2 C7 -178.5(5) . . . . ?
O2 C10 C11 C12 2.9(8) . . . . ?
O2 C10 C11 C17 -174.6(5) . . . . ?
O4 C1 C2 C3 175.7(4) . . . . ?
O4 C1 C2 C7 -1.1(7) . . . . ?
O5 Cu1 N2 C14 3.6(5) . . . . ?
O5 Cu1 N2 C19 167.2(7) . . . . ?
O5 Cu1 N2 C19A -166.8(7) . . . . ?
O5 C12 C13 C14 1.2(8) . . . . ?
O5 C12 C13 C15 -176.3(5) . . . . ?
O6 Cu1 N1 C8 12.9(5) . . . . ?
O6 Cu1 N1 C26 174.1(7) . . . . ?
O6 Cu1 N1 C26A -165.5(7) . . . . ?
O7 C10 C11 C12 -179.4(6) . . . . ?
O7 C10 C11 C17 3.2(8) . . . . ?
N1 Cu1 N2 C14 178.7(5) . . . . ?
N1 Cu1 N2 C19 -17.7(7) . . . . ?
N1 Cu1 N2 C19A 8.3(7) . . . . ?
N1 C26 C27 C32 -104.6(12) . . . . ?
N1 C26 C27 C28 79.9(13) . . . . ?
N1 C26A C27A C32A -112.5(12) . . . . ?
N1 C26A C27A C28A 70.8(14) . . . . ?
N2 Cu1 N1 C8 -168.8(5) . . . . ?
N2 Cu1 N1 C26 -7.7(7) . . . . ?
N2 Cu1 N1 C26A 12.7(7) . . . . ?
N2 C19 C20 C25 104.0(10) . . . . ?
N2 C19 C20 C21 -75.4(18) . . . . ?
N2 C19 C26 N1 -44.7(13) . . . . ?
N2 C19 C26 C27 160.8(13) . . . . ?
N2 C19A C20A C25A 77.4(14) . . . . ?
N2 C19A C20A C21A -97.4(10) . . . . ?
N2 C19A C26A N1 36.4(15) . . . . ?
N2 C19A C26A C27A -176.7(11) . . . . ?
C1 C2 C3 C4 -175.8(5) . . . . ?
C1 C2 C7 O6 -0.5(7) . . . . ?
C1 C2 C7 C6 177.2(4) . . . . ?
C2 C3 C4 C5 -2.2(8) . . . . ?
C2 C3 C4 C9 177.4(5) . . . . ?
C3 C2 C7 O6 -177.3(4) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C4 C5 C6 C8 -178.6(5) . . . . ?
C5 C6 C7 O6 176.6(4) . . . . ?
C5 C6 C7 C2 -1.1(7) . . . . ?
C5 C6 C8 N1 176.1(5) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C7 C6 C8 N1 -2.6(9) . . . . ?
C8 N1 C26 C19 -168.0(8) . . . . ?
C8 N1 C26 C27 -9.5(16) . . . . ?
C8 N1 C26A C19A 151.0(9) . . . . ?
C8 N1 C26A C27A 2.9(17) . . . . ?
C8 C6 C7 O6 -4.8(7) . . . . ?
C8 C6 C7 C2 177.5(5) . . . . ?
C9 C4 C5 C6 -178.2(5) . . . . ?
C10 C11 C12 O5 -1.5(7) . . . . ?
C10 C11 C12 C13 -179.1(5) . . . . ?
C10 C11 C17 C16 177.7(5) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
C11 C12 C13 C15 1.4(7) . . . . ?
C12 C11 C17 C16 0.0(8) . . . . ?
C12 C13 C14 N2 -4.1(10) . . . . ?
C12 C13 C15 C16 0.6(9) . . . . ?
C13 C15 C16 C17 -2.2(9) . . . . ?
C13 C15 C16 C18 177.4(6) . . . . ?
C14 N2 C19 C20 -22.6(15) . . . . ?
C14 N2 C19 C26 -157.6(8) . . . . ?
C14 N2 C19A C20A 17.2(15) . . . . ?
C14 N2 C19A C26A 162.8(9) . . . . ?
C14 C13 C15 C16 -177.1(6) . . . . ?
C15 C13 C14 N2 173.5(6) . . . . ?
C15 C16 C17 C11 1.9(9) . . . . ?
C17 C11 C12 O5 176.0(4) . . . . ?
C17 C11 C12 C13 -1.7(7) . . . . ?
C18 C16 C17 C11 -177.7(6) . . . . ?
C19 N2 C14 C13 -160.8(8) . . . . ?
C19 C20 C25 C24 -179.6(10) . . . . ?
C19 C20 C21 C22 179.4(17) . . . . ?
C19 C26 C27 C32 48(2) . . . . ?
C19 C26 C27 C28 -127.4(15) . . . . ?
C20 C19 C26 N1 -177.8(10) . . . . ?
C20 C19 C26 C27 28(2) . . . . ?
C20 C25 C24 C23 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C26 N1 C8 C6 -163.1(8) . . . . ?
C26 C19 C20 C25 -126.6(12) . . . . ?
C26 C19 C20 C21 54(2) . . . . ?
C26 C27 C32 C31 -175.2(12) . . . . ?
C26 C27 C28 C29 175.8(11) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C19A N2 C14 C13 169.5(9) . . . . ?
C19A C20A C25A C24A -174.2(13) . . . . ?
C19A C20A C21A C22A 175.8(10) . . . . ?
C19A C26A C27A C32A 104.0(15) . . . . ?
C19A C26A C27A C28A -72.8(15) . . . . ?
C20A C19A C26A N1 175.1(12) . . . . ?
C20A C19A C26A C27A -38(2) . . . . ?
C20A C25A C24A C23A 0.0 . . . . ?
C25A C20A C21A C22A 0.0 . . . . ?
C25A C24A C23A C22A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C26A N1 C8 C6 173.7(9) . . . . ?
C26A C19A C20A C25A -60.4(19) . . . . ?
C26A C19A C20A C21A 124.8(14) . . . . ?
C26A C27A C32A C31A -176.7(11) . . . . ?
C26A C27A C28A C29A 176.8(11) . . . . ?
C27A C32A C31A C30A 0.0 . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C32A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C29A C28A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?

_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 1.615
_oxdiff_exptl_absorpt_empirical_full_min 0.575
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8-14-t4-z_auto
_database_code_depnum_ccdc_archive 'CCDC 2292881'
loop_
_audit_author_name
_audit_author_address
'Qingsong Deng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 Cu2 N4 O14 V2'
_chemical_formula_sum            'C40 H32 Cu2 N4 O14 V2'
_chemical_formula_weight         1021.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCuV
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.1187(8)
_cell_length_b                   10.8875(4)
_cell_length_c                   18.4955(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.576(4)
_cell_angle_gamma                90
_cell_volume                     3817.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    303.58(17)
_cell_measurement_theta_max      30.7900
_cell_measurement_theta_min      2.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14216
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.837
_diffrn_reflns_theta_min         2.149
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.58(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  17.00   0.50    4.57    --   -4.92   0.00  60.00  160
  2  ω    -16.00  27.00   0.50    4.57    --   -4.92 -99.00  60.00   86
  3  ω      0.00  34.00   0.50    4.57    --    3.98 -99.00 -90.00   68
  4  ω    -61.00  -5.00   0.50    4.57    --    3.98 -57.00-120.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080965000
_diffrn_orient_matrix_UB_12      0.0611549000
_diffrn_orient_matrix_UB_13      -0.0133045000
_diffrn_orient_matrix_UB_21      0.0079560000
_diffrn_orient_matrix_UB_22      -0.0146227000
_diffrn_orient_matrix_UB_23      -0.0335483000
_diffrn_orient_matrix_UB_31      -0.0356595000
_diffrn_orient_matrix_UB_32      -0.0171477000
_diffrn_orient_matrix_UB_33      -0.0187850000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3619
_reflns_number_total             4840
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+4.3266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C8(H8), C9(H9), C14(H14), C17(H17)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.38672(2) 0.35563(3) 0.57040(2) 0.04636(12) Uani 1 1 d . . . . .
V1 V 0.36462(2) 0.43881(4) 0.40805(2) 0.04053(13) Uani 1 1 d . . . . .
O3 O 0.43182(10) 0.55538(17) 0.39200(10) 0.0472(4) Uani 1 1 d . . . . .
O1 O 0.40278(10) 0.49487(17) 0.51600(10) 0.0479(4) Uani 1 1 d . . . . .
O2 O 0.35566(10) 0.29250(17) 0.46727(10) 0.0470(4) Uani 1 1 d . . . . .
O4 O 0.37733(11) 0.32568(19) 0.33356(11) 0.0514(5) Uani 1 1 d . . . . .
O5 O 0.49807(10) 0.71933(18) 0.40290(12) 0.0537(5) Uani 1 1 d . . . . .
O6 O 0.36216(13) 0.1623(2) 0.25993(12) 0.0646(6) Uani 1 1 d . . . . .
O7 O 0.28871(10) 0.4961(2) 0.37043(13) 0.0629(6) Uani 1 1 d . . . . .
N1 N 0.39098(12) 0.4446(2) 0.66020(12) 0.0498(6) Uani 1 1 d . . . . .
N2 N 0.35396(12) 0.2191(2) 0.61256(13) 0.0490(5) Uani 1 1 d . . . . .
C20 C 0.33834(13) 0.1762(2) 0.44614(15) 0.0407(5) Uani 1 1 d . . . . .
C5 C 0.46080(13) 0.6540(2) 0.42781(15) 0.0421(6) Uani 1 1 d . . . . .
C6 C 0.42567(13) 0.6057(2) 0.54485(14) 0.0413(5) Uani 1 1 d . . . . .
C4 C 0.45085(13) 0.6889(2) 0.50253(15) 0.0423(5) Uani 1 1 d . . . . .
C3 C 0.47157(14) 0.8067(3) 0.53205(17) 0.0488(6) Uani 1 1 d . . . . .
H3 H 0.488702 0.861229 0.503827 0.059 Uiso 1 1 calc R U . . .
C13 C 0.32195(13) 0.0938(3) 0.49759(15) 0.0442(6) Uani 1 1 d . . . . .
C18 C 0.33668(13) 0.1351(2) 0.37406(15) 0.0431(6) Uani 1 1 d . . . . .
C7 C 0.42494(14) 0.6398(3) 0.61848(15) 0.0458(6) Uani 1 1 d . . . . .
C19 C 0.35941(14) 0.2115(3) 0.31790(15) 0.0464(6) Uani 1 1 d . . . . .
C12 C 0.32892(14) 0.1215(3) 0.57706(17) 0.0501(7) Uani 1 1 d . . . . .
H12 H 0.313555 0.061881 0.603879 0.060 Uiso 1 1 calc R U . . .
C2 C 0.46737(15) 0.8445(3) 0.60193(18) 0.0511(6) Uani 1 1 d . . . . .
C8 C 0.44465(14) 0.7597(3) 0.64371(17) 0.0510(6) Uani 1 1 d . . . . .
H8 H 0.442293 0.783295 0.691114 0.061 Uiso 1 1 calc R U . . .
C9 C 0.40497(15) 0.5594(3) 0.67109(15) 0.0513(7) Uani 1 1 d . . . . .
H9 H 0.402198 0.594117 0.715923 0.062 Uiso 1 1 calc R U . . .
C14 C 0.30050(15) -0.0253(3) 0.47151(18) 0.0552(7) Uani 1 1 d . . . . .
H14 H 0.288441 -0.079029 0.504205 0.066 Uiso 1 1 calc R U . . .
C17 C 0.31535(14) 0.0138(3) 0.35250(17) 0.0530(7) Uani 1 1 d . . . . .
H17 H 0.313980 -0.013212 0.304320 0.064 Uiso 1 1 calc R U . . .
C15 C 0.29639(15) -0.0670(3) 0.3995(2) 0.0567(7) Uani 1 1 d . . . . .
C1 C 0.48865(18) 0.9726(3) 0.6324(2) 0.0675(9) Uani 1 1 d . . . . .
H1A H 0.539130 0.977527 0.653749 0.101 Uiso 1 1 calc R U . . .
H1B H 0.468556 0.990795 0.671517 0.101 Uiso 1 1 calc R U . . .
H1C H 0.471767 1.030821 0.591335 0.101 Uiso 1 1 calc R U . . .
C10 C 0.3665(2) 0.3700(3) 0.71371(19) 0.0726(10) Uani 1 1 d . . . . .
H10A H 0.397679 0.383338 0.765929 0.087 Uiso 1 1 calc R U . . .
H10B H 0.319469 0.395778 0.710419 0.087 Uiso 1 1 calc R U . . .
C11 C 0.3658(2) 0.2387(3) 0.69484(18) 0.0712(10) Uani 1 1 d . . . . .
H11A H 0.328721 0.198052 0.708465 0.085 Uiso 1 1 calc R U . . .
H11B H 0.410422 0.202038 0.724900 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2738(2) -0.1976(3) 0.3746(2) 0.0802(11) Uani 1 1 d . . . . .
H16A H 0.311042 -0.239307 0.363134 0.120 Uiso 1 1 calc R U . . .
H16B H 0.232268 -0.196189 0.329748 0.120 Uiso 1 1 calc R U . . .
H16C H 0.263608 -0.239850 0.415278 0.120 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 V1 3.0231(5) . ?
Cu1 O1 1.9059(17) . ?
Cu1 O2 1.9241(18) . ?
Cu1 O5 2.349(2) 5_666 ?
Cu1 N1 1.900(2) . ?
Cu1 N2 1.897(2) . ?
V1 O3 1.9484(17) . ?
V1 O1 1.9802(18) . ?
V1 O2 1.9753(18) . ?
V1 O4 1.928(2) . ?
V1 O7 1.579(2) . ?
O3 C5 1.294(3) . ?
O1 C6 1.338(3) . ?
O2 C20 1.337(3) . ?
O4 C19 1.300(3) . ?
O5 C5 1.229(3) . ?
O6 C19 1.216(3) . ?
N1 C9 1.281(4) . ?
N1 C10 1.486(4) . ?
N2 C12 1.262(4) . ?
N2 C11 1.475(4) . ?
C20 C13 1.424(3) . ?
C20 C18 1.396(4) . ?
C5 C4 1.510(4) . ?
C6 C4 1.398(4) . ?
C6 C7 1.416(4) . ?
C4 C3 1.401(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.386(4) . ?
C13 C12 1.461(4) . ?
C13 C14 1.400(4) . ?
C18 C19 1.516(4) . ?
C18 C17 1.405(4) . ?
C7 C8 1.397(4) . ?
C7 C9 1.462(4) . ?
C12 H12 0.9300 . ?
C2 C8 1.377(4) . ?
C2 C1 1.512(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C17 H17 0.9300 . ?
C17 C15 1.377(4) . ?
C15 C16 1.516(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.470(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 V1 39.82(5) . . ?
O1 Cu1 O2 79.46(7) . . ?
O1 Cu1 O5 93.30(8) . 5_666 ?
O2 Cu1 V1 39.79(5) . . ?
O2 Cu1 O5 93.11(8) . 5_666 ?
O5 Cu1 V1 96.85(5) 5_666 . ?
N1 Cu1 V1 131.62(8) . . ?
N1 Cu1 O1 95.16(9) . . ?
N1 Cu1 O2 162.43(10) . . ?
N1 Cu1 O5 103.95(9) . 5_666 ?
N2 Cu1 V1 133.43(7) . . ?
N2 Cu1 O1 169.82(9) . . ?
N2 Cu1 O2 94.90(9) . . ?
N2 Cu1 O5 95.48(9) . 5_666 ?
N2 Cu1 N1 87.73(10) . . ?
O3 V1 Cu1 117.90(6) . . ?
O3 V1 O1 84.17(7) . . ?
O3 V1 O2 143.78(8) . . ?
O1 V1 Cu1 38.05(5) . . ?
O2 V1 Cu1 38.56(5) . . ?
O2 V1 O1 76.47(7) . . ?
O4 V1 Cu1 120.52(6) . . ?
O4 V1 O3 92.42(8) . . ?
O4 V1 O1 144.89(9) . . ?
O4 V1 O2 86.55(8) . . ?
O7 V1 Cu1 110.77(8) . . ?
O7 V1 O3 107.06(10) . . ?
O7 V1 O1 108.27(11) . . ?
O7 V1 O2 107.97(10) . . ?
O7 V1 O4 106.13(11) . . ?
C5 O3 V1 132.81(17) . . ?
Cu1 O1 V1 102.12(8) . . ?
C6 O1 Cu1 127.14(16) . . ?
C6 O1 V1 130.22(16) . . ?
Cu1 O2 V1 101.65(8) . . ?
C20 O2 Cu1 126.48(16) . . ?
C20 O2 V1 131.69(16) . . ?
C19 O4 V1 132.60(17) . . ?
C5 O5 Cu1 113.77(17) . 5_666 ?
C9 N1 Cu1 125.29(19) . . ?
C9 N1 C10 122.2(3) . . ?
C10 N1 Cu1 112.0(2) . . ?
C12 N2 Cu1 125.41(19) . . ?
C12 N2 C11 123.8(2) . . ?
C11 N2 Cu1 110.6(2) . . ?
O2 C20 C13 119.8(2) . . ?
O2 C20 C18 120.2(2) . . ?
C18 C20 C13 120.0(2) . . ?
O3 C5 C4 120.1(2) . . ?
O5 C5 O3 121.0(2) . . ?
O5 C5 C4 118.8(2) . . ?
O1 C6 C4 120.1(2) . . ?
O1 C6 C7 120.5(2) . . ?
C4 C6 C7 119.4(3) . . ?
C6 C4 C5 122.3(2) . . ?
C6 C4 C3 119.4(2) . . ?
C3 C4 C5 118.3(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C20 C13 C12 125.2(3) . . ?
C14 C13 C20 117.8(3) . . ?
C14 C13 C12 116.9(2) . . ?
C20 C18 C19 124.2(2) . . ?
C20 C18 C17 118.7(2) . . ?
C17 C18 C19 117.1(2) . . ?
C6 C7 C9 125.2(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C9 116.6(2) . . ?
O4 C19 C18 119.8(2) . . ?
O6 C19 O4 121.7(3) . . ?
O6 C19 C18 118.4(3) . . ?
N2 C12 C13 125.7(2) . . ?
N2 C12 H12 117.1 . . ?
C13 C12 H12 117.1 . . ?
C3 C2 C1 121.6(3) . . ?
C8 C2 C3 117.4(3) . . ?
C8 C2 C1 121.0(3) . . ?
C7 C8 H8 118.3 . . ?
C2 C8 C7 123.3(3) . . ?
C2 C8 H8 118.3 . . ?
N1 C9 C7 125.1(2) . . ?
N1 C9 H9 117.5 . . ?
C7 C9 H9 117.5 . . ?
C13 C14 H14 118.4 . . ?
C15 C14 C13 123.2(3) . . ?
C15 C14 H14 118.4 . . ?
C18 C17 H17 118.5 . . ?
C15 C17 C18 123.0(3) . . ?
C15 C17 H17 118.5 . . ?
C14 C15 C16 121.0(3) . . ?
C17 C15 C14 117.3(3) . . ?
C17 C15 C16 121.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 N1 110.7(3) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
N2 C11 H11A 109.3 . . ?
N2 C11 H11B 109.3 . . ?
C10 C11 N2 111.8(3) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
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 . . ?

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
Cu1 O1 C6 C4 164.64(18) . . . . ?
Cu1 O1 C6 C7 -15.1(4) . . . . ?
Cu1 O2 C20 C13 18.4(3) . . . . ?
Cu1 O2 C20 C18 -161.23(18) . . . . ?
Cu1 O5 C5 O3 -79.4(3) 5_666 . . . ?
Cu1 O5 C5 C4 98.9(2) 5_666 . . . ?
Cu1 N1 C9 C7 -4.5(4) . . . . ?
Cu1 N1 C10 C11 16.9(4) . . . . ?
Cu1 N2 C12 C13 1.6(4) . . . . ?
Cu1 N2 C11 C10 27.2(4) . . . . ?
V1 Cu1 N1 C9 -21.4(3) . . . . ?
V1 Cu1 N1 C10 150.8(2) . . . . ?
V1 Cu1 N2 C12 18.0(3) . . . . ?
V1 Cu1 N2 C11 -165.59(18) . . . . ?
V1 O3 C5 O5 -173.93(19) . . . . ?
V1 O3 C5 C4 7.8(4) . . . . ?
V1 O1 C6 C4 -25.1(4) . . . . ?
V1 O1 C6 C7 155.20(19) . . . . ?
V1 O2 C20 C13 -167.32(18) . . . . ?
V1 O2 C20 C18 13.0(4) . . . . ?
V1 O4 C19 O6 167.6(2) . . . . ?
V1 O4 C19 C18 -14.5(4) . . . . ?
O3 C5 C4 C6 15.5(4) . . . . ?
O3 C5 C4 C3 -168.2(2) . . . . ?
O1 Cu1 N1 C9 -3.5(3) . . . . ?
O1 Cu1 N1 C10 168.7(2) . . . . ?
O1 Cu1 N2 C12 62.6(6) . . . . ?
O1 Cu1 N2 C11 -121.0(5) . . . . ?
O1 C6 C4 C5 -6.7(4) . . . . ?
O1 C6 C4 C3 177.1(2) . . . . ?
O1 C6 C7 C8 -175.5(2) . . . . ?
O1 C6 C7 C9 4.4(4) . . . . ?
O2 Cu1 N1 C9 -74.6(4) . . . . ?
O2 Cu1 N1 C10 97.6(4) . . . . ?
O2 Cu1 N2 C12 6.8(3) . . . . ?
O2 Cu1 N2 C11 -176.8(2) . . . . ?
O2 C20 C13 C12 -6.4(4) . . . . ?
O2 C20 C13 C14 176.7(2) . . . . ?
O2 C20 C18 C19 5.3(4) . . . . ?
O2 C20 C18 C17 -177.3(2) . . . . ?
O5 Cu1 N1 C9 91.2(3) 5_666 . . . ?
O5 Cu1 N1 C10 -96.6(2) 5_666 . . . ?
O5 Cu1 N2 C12 -86.8(2) 5_666 . . . ?
O5 Cu1 N2 C11 89.6(2) 5_666 . . . ?
O5 C5 C4 C6 -162.8(2) . . . . ?
O5 C5 C4 C3 13.4(4) . . . . ?
N1 Cu1 N2 C12 169.4(3) . . . . ?
N1 Cu1 N2 C11 -14.2(2) . . . . ?
N1 C10 C11 N2 -28.4(4) . . . . ?
N2 Cu1 N1 C9 -173.7(3) . . . . ?
N2 Cu1 N1 C10 -1.5(2) . . . . ?
C20 C13 C12 N2 -4.2(5) . . . . ?
C20 C13 C14 C15 1.8(4) . . . . ?
C20 C18 C19 O4 -5.0(4) . . . . ?
C20 C18 C19 O6 173.0(3) . . . . ?
C20 C18 C17 C15 -0.4(4) . . . . ?
C5 C4 C3 C2 -177.0(2) . . . . ?
C6 C4 C3 C2 -0.6(4) . . . . ?
C6 C7 C8 C2 -2.7(4) . . . . ?
C6 C7 C9 N1 6.0(5) . . . . ?
C4 C6 C7 C8 4.8(4) . . . . ?
C4 C6 C7 C9 -175.3(3) . . . . ?
C4 C3 C2 C8 2.7(4) . . . . ?
C4 C3 C2 C1 -178.9(3) . . . . ?
C3 C2 C8 C7 -1.0(4) . . . . ?
C13 C20 C18 C19 -174.3(2) . . . . ?
C13 C20 C18 C17 3.0(4) . . . . ?
C13 C14 C15 C17 0.8(4) . . . . ?
C13 C14 C15 C16 179.2(3) . . . . ?
C18 C20 C13 C12 173.2(3) . . . . ?
C18 C20 C13 C14 -3.7(4) . . . . ?
C18 C17 C15 C14 -1.5(4) . . . . ?
C18 C17 C15 C16 -179.9(3) . . . . ?
C7 C6 C4 C5 173.0(2) . . . . ?
C7 C6 C4 C3 -3.2(4) . . . . ?
C19 C18 C17 C15 177.1(3) . . . . ?
C12 N2 C11 C10 -156.3(3) . . . . ?
C12 C13 C14 C15 -175.4(3) . . . . ?
C8 C7 C9 N1 -174.1(3) . . . . ?
C9 N1 C10 C11 -170.6(3) . . . . ?
C9 C7 C8 C2 177.4(3) . . . . ?
C14 C13 C12 N2 172.7(3) . . . . ?
C17 C18 C19 O4 177.6(2) . . . . ?
C17 C18 C19 O6 -4.4(4) . . . . ?
C1 C2 C8 C7 -179.5(3) . . . . ?
C10 N1 C9 C7 -176.0(3) . . . . ?
C11 N2 C12 C13 -174.4(3) . . . . ?

_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 1.530
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10-22-f2_auto
_database_code_depnum_ccdc_archive 'CCDC 2292882'
loop_
_audit_author_name
_audit_author_address
'Qingsong Deng'
;South China University of Technology
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20 Cl4 Cu2 N4 O14 V2'
_chemical_formula_sum            'C36 H20 Cl4 Cu2 N4 O14 V2'
_chemical_formula_weight         1103.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu V'
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6581(2)
_cell_length_b                   10.7180(3)
_cell_length_c                   10.7586(3)
_cell_angle_alpha                114.387(3)
_cell_angle_beta                 94.858(2)
_cell_angle_gamma                111.117(2)
_cell_volume                     909.78(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17467
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.9920
_cell_measurement_theta_min      2.1500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.050
_diffrn_reflns_theta_min         2.162
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  76.00   0.50    1.00    --    3.98  77.00-180.00  188
  2  ω    -69.00  16.00   0.50    1.00    --    3.98 -10.00 -26.00  170
  3  ω     -8.00  77.00   0.50    1.00    --    3.98  10.00 146.00  170
  4  ω    -68.00  14.00   0.50    1.00    --    3.98 -38.00  60.00  164
  5  ω    -77.00  17.00   0.50    1.00    --   -4.92 -77.00   0.00  188
  6  ω    -18.00  35.00   0.50    1.00    --    3.98 -99.00  30.00  106
  7  ω    -18.00  35.00   0.50    1.00    --    3.98 -99.00 120.00  106
  8  ω    -18.00  35.00   0.50    1.00    --    3.98 -99.00 -60.00  106
  9  ω    -18.00  35.00   0.50    1.00    --    3.98 -99.00-180.00  106
 10  ω    -79.00   0.00   0.50    1.00    --   -4.92 -19.00-150.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034973000
_diffrn_orient_matrix_UB_12      0.0691732000
_diffrn_orient_matrix_UB_13      0.0048746000
_diffrn_orient_matrix_UB_21      0.0808351000
_diffrn_orient_matrix_UB_22      0.0278111000
_diffrn_orient_matrix_UB_23      0.0091593000
_diffrn_orient_matrix_UB_31      -0.0125560000
_diffrn_orient_matrix_UB_32      -0.0309388000
_diffrn_orient_matrix_UB_33      -0.0745661000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4361
_reflns_number_total             4859
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.070
_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)+(0.0317P)²+0.7281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C11(H11), C15(H15), C13(H13), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65998(2) 0.30934(2) 0.26877(2) 0.01636(7) Uani 1 1 d . . . . .
V1 V 0.32754(3) 0.26160(3) 0.22847(3) 0.01554(7) Uani 1 1 d . . . . .
Cl1 Cl 0.75952(5) 1.07544(5) 0.48508(5) 0.01997(9) Uani 1 1 d . . . . .
Cl2 Cl 0.28215(6) -0.49297(5) 0.04764(5) 0.02764(11) Uani 1 1 d . . . . .
O3 O 0.28061(14) 0.42052(14) 0.36272(13) 0.0172(2) Uani 1 1 d . . . . .
O1 O 0.54218(14) 0.42440(14) 0.30235(14) 0.0176(3) Uani 1 1 d . . . . .
O2 O 0.45540(14) 0.14910(14) 0.21165(14) 0.0171(2) Uani 1 1 d . . . . .
O5 O 0.29016(14) 0.64591(14) 0.49718(13) 0.0182(3) Uani 1 1 d . . . . .
O4 O 0.17701(15) 0.10665(15) 0.25659(15) 0.0210(3) Uani 1 1 d . . . . .
O6 O 0.02212(16) -0.12829(16) 0.20597(17) 0.0274(3) Uani 1 1 d . . . . .
O7 O 0.25775(16) 0.23021(16) 0.07367(15) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.84138(16) 0.46581(17) 0.27561(16) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.75746(16) 0.17796(17) 0.20935(16) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.59624(19) 0.57471(19) 0.35024(18) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.34861(18) 0.56743(19) 0.42194(17) 0.0141(3) Uani 1 1 d . . . . .
C8 C 0.85770(19) 0.5995(2) 0.30341(19) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.949478 0.664327 0.294572 0.020 Uiso 1 1 calc R U . . .
C6 C 0.55647(19) 0.8029(2) 0.44755(18) 0.0160(3) Uani 1 1 d . . . . .
H6 H 0.494546 0.853205 0.484565 0.019 Uiso 1 1 calc R U . . .
C3 C 0.74654(19) 0.66045(19) 0.34766(18) 0.0154(3) Uani 1 1 d . . . . .
C17 C 0.41872(19) 0.00419(19) 0.17824(17) 0.0147(3) Uani 1 1 d . . . . .
C11 C 0.6927(2) 0.0344(2) 0.16438(19) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.754858 -0.018613 0.139260 0.021 Uiso 1 1 calc R U . . .
C5 C 0.50282(19) 0.64763(19) 0.40372(18) 0.0143(3) Uani 1 1 d . . . . .
C16 C 0.2694(2) -0.0900(2) 0.17268(18) 0.0162(3) Uani 1 1 d . . . . .
C9 C 0.9562(2) 0.4098(2) 0.2267(2) 0.0196(3) Uani 1 1 d . . . . .
H9A H 1.061656 0.489103 0.284822 0.023 Uiso 1 1 calc R U . . .
H9B H 0.948650 0.386452 0.126520 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2307(2) -0.2425(2) 0.13318(19) 0.0196(4) Uani 1 1 d . . . . .
H15 H 0.130610 -0.306614 0.129784 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5296(2) -0.0551(2) 0.14846(18) 0.0163(3) Uani 1 1 d . . . . .
C18 C 0.1459(2) -0.0360(2) 0.21258(19) 0.0184(3) Uani 1 1 d . . . . .
C13 C 0.4849(2) -0.2096(2) 0.10724(19) 0.0190(3) Uani 1 1 d . . . . .
H13 H 0.556804 -0.251379 0.084999 0.023 Uiso 1 1 calc R U . . .
C1 C 0.6996(2) 0.88374(19) 0.43724(18) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.79513(19) 0.8156(2) 0.38933(18) 0.0163(3) Uani 1 1 d . . . . .
H2 H 0.893641 0.873519 0.384564 0.020 Uiso 1 1 calc R U . . .
C14 C 0.3368(2) -0.3013(2) 0.09891(19) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.9255(2) 0.2660(2) 0.2403(2) 0.0222(4) Uani 1 1 d . . . . .
H10A H 0.967057 0.203353 0.172849 0.027 Uiso 1 1 calc R U . . .
H10B H 0.977612 0.294354 0.337649 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 V1 3.0259(4) . ?
Cu1 O1 1.9127(12) . ?
Cu1 O2 1.9258(12) . ?
Cu1 O5 2.3311(13) 2_666 ?
Cu1 N1 1.9096(15) . ?
Cu1 N2 1.8952(15) . ?
V1 O3 1.9566(13) . ?
V1 O1 1.9858(12) . ?
V1 O2 1.9855(12) . ?
V1 O4 1.9269(13) . ?
V1 O7 1.5890(14) . ?
Cl1 C1 1.7438(17) . ?
Cl2 C14 1.7426(18) . ?
O3 C7 1.293(2) . ?
O1 C4 1.340(2) . ?
O2 C17 1.337(2) . ?
O5 C7 1.240(2) . ?
O4 C18 1.304(2) . ?
O6 C18 1.220(2) . ?
N1 C8 1.282(2) . ?
N1 C9 1.478(2) . ?
N2 C11 1.278(2) . ?
N2 C10 1.476(2) . ?
C4 C3 1.421(2) . ?
C4 C5 1.407(2) . ?
C7 C5 1.504(2) . ?
C8 H8 0.9500 . ?
C8 C3 1.463(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(2) . ?
C6 C1 1.385(2) . ?
C3 C2 1.404(2) . ?
C17 C16 1.411(2) . ?
C17 C12 1.426(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.470(2) . ?
C16 C15 1.397(2) . ?
C16 C18 1.523(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(3) . ?
C12 C13 1.404(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C1 C2 1.380(2) . ?
C2 H2 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 V1 39.97(4) . . ?
O1 Cu1 O2 79.81(5) . . ?
O1 Cu1 O5 92.44(5) . 2_666 ?
O2 Cu1 V1 40.04(4) . . ?
O2 Cu1 O5 94.21(5) . 2_666 ?
O5 Cu1 V1 97.49(3) 2_666 . ?
N1 Cu1 V1 131.81(5) . . ?
N1 Cu1 O1 95.08(6) . . ?
N1 Cu1 O2 163.61(6) . . ?
N1 Cu1 O5 101.60(6) . 2_666 ?
N2 Cu1 V1 134.33(5) . . ?
N2 Cu1 O1 171.92(6) . . ?
N2 Cu1 O2 95.30(6) . . ?
N2 Cu1 O5 94.33(5) . 2_666 ?
N2 Cu1 N1 87.85(6) . . ?
O3 V1 Cu1 118.56(4) . . ?
O3 V1 O1 84.53(5) . . ?
O3 V1 O2 143.96(6) . . ?
O1 V1 Cu1 38.22(4) . . ?
O2 V1 Cu1 38.61(4) . . ?
O2 V1 O1 76.64(5) . . ?
O4 V1 Cu1 120.88(4) . . ?
O4 V1 O3 92.20(6) . . ?
O4 V1 O1 145.28(6) . . ?
O4 V1 O2 86.52(5) . . ?
O7 V1 Cu1 110.14(5) . . ?
O7 V1 O3 107.29(7) . . ?
O7 V1 O1 108.19(7) . . ?
O7 V1 O2 107.70(7) . . ?
O7 V1 O4 105.78(7) . . ?
C7 O3 V1 132.69(11) . . ?
Cu1 O1 V1 101.81(6) . . ?
C4 O1 Cu1 126.88(10) . . ?
C4 O1 V1 131.00(11) . . ?
Cu1 O2 V1 101.35(6) . . ?
C17 O2 Cu1 126.62(11) . . ?
C17 O2 V1 131.94(11) . . ?
C7 O5 Cu1 113.95(11) . 2_666 ?
C18 O4 V1 131.60(12) . . ?
C8 N1 Cu1 125.04(12) . . ?
C8 N1 C9 122.46(15) . . ?
C9 N1 Cu1 112.06(11) . . ?
C11 N2 Cu1 125.58(12) . . ?
C11 N2 C10 123.12(15) . . ?
C10 N2 Cu1 110.80(11) . . ?
O1 C4 C3 120.60(15) . . ?
O1 C4 C5 119.40(15) . . ?
C5 C4 C3 119.99(16) . . ?
O3 C7 C5 120.62(15) . . ?
O5 C7 O3 121.10(15) . . ?
O5 C7 C5 118.27(15) . . ?
N1 C8 H8 117.3 . . ?
N1 C8 C3 125.34(16) . . ?
C3 C8 H8 117.3 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C1 C6 C5 120.21(16) . . ?
C4 C3 C8 124.97(16) . . ?
C2 C3 C4 118.98(16) . . ?
C2 C3 C8 116.05(15) . . ?
O2 C17 C16 119.57(15) . . ?
O2 C17 C12 120.38(15) . . ?
C16 C17 C12 120.05(16) . . ?
N2 C11 H11 117.4 . . ?
N2 C11 C12 125.10(16) . . ?
C12 C11 H11 117.4 . . ?
C4 C5 C7 123.02(15) . . ?
C6 C5 C4 119.34(15) . . ?
C6 C5 C7 117.60(15) . . ?
C17 C16 C18 124.48(16) . . ?
C15 C16 C17 119.08(16) . . ?
C15 C16 C18 116.39(15) . . ?
N1 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
N1 C9 C10 109.19(14) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.71(17) . . ?
C14 C15 H15 119.6 . . ?
C17 C12 C11 125.32(16) . . ?
C13 C12 C17 118.87(16) . . ?
C13 C12 C11 115.73(16) . . ?
O4 C18 C16 119.49(15) . . ?
O6 C18 O4 122.35(17) . . ?
O6 C18 C16 118.13(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.26(17) . . ?
C14 C13 H13 119.9 . . ?
C6 C1 Cl1 119.10(14) . . ?
C2 C1 Cl1 119.52(13) . . ?
C2 C1 C6 121.37(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.94(16) . . ?
C1 C2 H2 120.0 . . ?
C15 C14 Cl2 119.01(14) . . ?
C13 C14 Cl2 120.02(15) . . ?
C13 C14 C15 120.96(17) . . ?
N2 C10 C9 109.14(14) . . ?
N2 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?

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
Cu1 O1 C4 C3 16.2(2) . . . . ?
Cu1 O1 C4 C5 -163.62(12) . . . . ?
Cu1 O2 C17 C16 164.37(12) . . . . ?
Cu1 O2 C17 C12 -15.6(2) . . . . ?
Cu1 O5 C7 O3 83.37(17) 2_666 . . . ?
Cu1 O5 C7 C5 -95.30(15) 2_666 . . . ?
Cu1 N1 C8 C3 6.1(3) . . . . ?
Cu1 N1 C9 C10 -21.84(18) . . . . ?
Cu1 N2 C11 C12 1.1(3) . . . . ?
Cu1 N2 C10 C9 -32.74(18) . . . . ?
V1 Cu1 N2 C11 -17.18(19) . . . . ?
V1 Cu1 N2 C10 170.75(9) . . . . ?
V1 O3 C7 O5 174.56(12) . . . . ?
V1 O3 C7 C5 -6.8(2) . . . . ?
V1 O1 C4 C3 -156.04(13) . . . . ?
V1 O1 C4 C5 24.1(2) . . . . ?
V1 O2 C17 C16 -11.5(2) . . . . ?
V1 O2 C17 C12 168.53(12) . . . . ?
V1 O4 C18 O6 -159.10(14) . . . . ?
V1 O4 C18 C16 23.2(2) . . . . ?
Cl1 C1 C2 C3 -178.62(13) . . . . ?
O3 C7 C5 C4 -14.1(2) . . . . ?
O3 C7 C5 C6 168.40(15) . . . . ?
O1 C4 C3 C8 -4.0(3) . . . . ?
O1 C4 C3 C2 175.56(16) . . . . ?
O1 C4 C5 C7 5.5(2) . . . . ?
O1 C4 C5 C6 -177.09(15) . . . . ?
O2 Cu1 N2 C11 -6.95(16) . . . . ?
O2 Cu1 N2 C10 -179.02(12) . . . . ?
O2 C17 C16 C15 177.94(15) . . . . ?
O2 C17 C16 C18 -4.5(3) . . . . ?
O2 C17 C12 C11 6.4(3) . . . . ?
O2 C17 C12 C13 -177.04(15) . . . . ?
O5 Cu1 N2 C11 87.70(15) 2_666 . . . ?
O5 Cu1 N2 C10 -84.37(12) 2_666 . . . ?
O5 C7 C5 C4 164.55(16) . . . . ?
O5 C7 C5 C6 -12.9(2) . . . . ?
N1 Cu1 N2 C11 -170.83(16) . . . . ?
N1 Cu1 N2 C10 17.11(12) . . . . ?
N1 C8 C3 C4 -7.8(3) . . . . ?
N1 C8 C3 C2 172.57(17) . . . . ?
N1 C9 C10 N2 35.0(2) . . . . ?
N2 C11 C12 C17 1.2(3) . . . . ?
N2 C11 C12 C13 -175.43(17) . . . . ?
C4 C3 C2 C1 2.6(3) . . . . ?
C8 N1 C9 C10 165.37(16) . . . . ?
C8 C3 C2 C1 -177.81(16) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C3 C4 C5 C7 -174.39(15) . . . . ?
C3 C4 C5 C6 3.0(2) . . . . ?
C17 C16 C15 C14 -0.4(3) . . . . ?
C17 C16 C18 O4 -0.7(3) . . . . ?
C17 C16 C18 O6 -178.50(17) . . . . ?
C17 C12 C13 C14 -1.4(3) . . . . ?
C11 N2 C10 C9 154.96(17) . . . . ?
C11 C12 C13 C14 175.49(16) . . . . ?
C5 C4 C3 C8 175.81(16) . . . . ?
C5 C4 C3 C2 -4.6(2) . . . . ?
C5 C6 C1 Cl1 177.03(13) . . . . ?
C5 C6 C1 C2 -2.6(3) . . . . ?
C16 C17 C12 C11 -173.55(16) . . . . ?
C16 C17 C12 C13 3.0(2) . . . . ?
C16 C15 C14 Cl2 -179.02(14) . . . . ?
C16 C15 C14 C13 2.1(3) . . . . ?
C9 N1 C8 C3 177.89(16) . . . . ?
C15 C16 C18 O4 176.92(16) . . . . ?
C15 C16 C18 O6 -0.9(3) . . . . ?
C12 C17 C16 C15 -2.1(2) . . . . ?
C12 C17 C16 C18 175.44(16) . . . . ?
C12 C13 C14 Cl2 179.98(14) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C18 C16 C15 C14 -178.17(16) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C6 C5 C7 178.13(15) . . . . ?
C10 N2 C11 C12 172.21(17) . . . . ?

_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 1.663
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cuv_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2292880'
loop_
_audit_author_name
_audit_author_address
'Qingsong Deng'
;South China University Of Technology
China
;
_audit_update_record             
;
2024-06-18 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 Cu2 N4 O10 V2'
_chemical_formula_sum            'C44 H40 Cu2 N4 O10 V2'
_chemical_formula_weight         1013.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H40 O7 N4 Cu2 V2'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0873(2)
_cell_length_b                   13.3569(3)
_cell_length_c                   17.7604(3)
_cell_angle_alpha                86.312(2)
_cell_angle_beta                 80.4060(10)
_cell_angle_gamma                72.478(2)
_cell_volume                     2026.72(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19126
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.9940
_cell_measurement_theta_min      2.3620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38210
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  35.00   0.50    0.54    --    4.00 -99.00  90.00  106
  2  ω    -18.00  35.00   0.50    0.54    --    4.00 -99.00  60.00  106
  3  ω    -67.00  18.00   0.50    0.54    --    4.00 -57.00 -90.00  170
  4  ω    -18.00  35.00   0.50    0.54    --    4.00 -99.00-150.00  106
  5  ω    -18.00  19.00   0.50    0.54    --    4.00 -99.00-180.00   74
  6  ω    -67.00  18.00   0.50    0.54    --    4.00 -57.00 -30.00  170
  7  ω     -7.00  76.00   0.50    0.54    --    4.00  38.00 150.00  166
  8  ω     -7.00  76.00   0.50    0.54    --    4.00  38.00  30.00  166
  9  ω    -10.00  76.00   0.50    0.54    --    4.00  57.00-120.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0155634000
_diffrn_orient_matrix_UB_12      0.0154281000
_diffrn_orient_matrix_UB_13      -0.0387561000
_diffrn_orient_matrix_UB_21      0.0269910000
_diffrn_orient_matrix_UB_22      -0.0534745000
_diffrn_orient_matrix_UB_23      -0.0107345000
_diffrn_orient_matrix_UB_31      -0.0767686000
_diffrn_orient_matrix_UB_32      0.0020628000
_diffrn_orient_matrix_UB_33      -0.0048641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6346
_reflns_number_total             7386
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+16.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1742
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9960(5)
 0.0040(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00L(H00C,H00D), C01E(H01I,H01J), C01F(H01K,H01L)
3.b Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00P(H00P), C00Q(H00Q), C013(H013), C014(H014), C015(H015),
 C016(H016), C018(H018), C019(H019), C01B(H01D), C01C(H01E), C01H(H01P),
 C01I(H01Q), C01J(H01R), C01K(H01S), C01L(H01T), C01M(H01U), C01N(H01V),
 C01O(H01W), C01Q(H01Z)
3.c Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01D(H01F,H01G,H01H), C01G(H01M,H01N,H01O), C01P(H01X,
 H01Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24505(8) 0.37746(5) 0.71505(4) 0.01699(18) Uani 1 1 d . . . . .
Cu2 Cu 0.79100(8) 0.40519(5) 0.80797(4) 0.01903(19) Uani 1 1 d . . . . .
V2 V 0.68896(10) 0.37021(7) 0.65828(5) 0.0157(2) Uani 1 1 d . . . . .
V1 V 0.38976(10) 0.35464(7) 0.86037(5) 0.0149(2) Uani 1 1 d . . . . .
O6 O 0.5160(4) 0.4471(3) 0.8654(2) 0.0154(7) Uani 1 1 d . . . . .
O5 O 0.2689(4) 0.4655(3) 0.7919(2) 0.0160(7) Uani 1 1 d . . . . .
O1 O 0.7098(4) 0.4845(3) 0.7214(2) 0.0191(8) Uani 1 1 d . . . . .
O2 O 0.7973(4) 0.2935(3) 0.7432(2) 0.0195(8) Uani 1 1 d . . . . .
O4 O 0.3242(4) 0.2703(3) 0.7893(2) 0.0191(8) Uani 1 1 d . . . . .
O10 O 0.8131(4) 0.2530(3) 0.5969(2) 0.0205(8) Uani 1 1 d . . . . .
O3 O 0.5700(4) 0.2380(3) 0.8649(2) 0.0196(8) Uani 1 1 d . . . . .
O7 O 0.7067(4) 0.4649(3) 0.5742(2) 0.0202(8) Uani 1 1 d . . . . .
O9 O 0.5119(5) 0.3638(3) 0.6740(2) 0.0228(9) Uani 1 1 d . . . . .
N1 N 0.8380(5) 0.5184(4) 0.8493(3) 0.0187(10) Uani 1 1 d . . . . .
N4 N 0.1542(5) 0.4895(4) 0.6495(3) 0.0198(10) Uani 1 1 d . . . . .
O8 O 0.2798(4) 0.3569(3) 0.9412(2) 0.0218(8) Uani 1 1 d . . . . .
N2 N 0.9017(5) 0.3169(4) 0.8809(3) 0.0202(10) Uani 1 1 d . . . . .
N3 N 0.2102(5) 0.2850(4) 0.6471(3) 0.0230(10) Uani 1 1 d . . . . .
C00J C 0.1300(7) 0.3387(5) 0.5837(3) 0.0242(12) Uani 1 1 d . . . . .
H00A H 0.037487 0.314747 0.582277 0.029 Uiso 1 1 calc R U . . .
H00B H 0.201312 0.319632 0.534778 0.029 Uiso 1 1 calc R U . . .
C00K C 0.3314(6) 0.6121(4) 0.8332(3) 0.0180(11) Uani 1 1 d . . . . .
C00L C 0.9055(7) 0.3782(5) 0.9451(3) 0.0201(11) Uani 1 1 d . . . . .
H00C H 0.995326 0.340890 0.971227 0.024 Uiso 1 1 calc R U . . .
H00D H 0.808530 0.387571 0.982392 0.024 Uiso 1 1 calc R U . . .
C00M C 0.4449(6) 0.5507(4) 0.8767(3) 0.0171(11) Uani 1 1 d . . . . .
C00N C 0.3151(7) 0.7676(5) 0.9024(3) 0.0241(12) Uani 1 1 d . . . . .
H00N H 0.272215 0.840955 0.910763 0.029 Uiso 1 1 calc R U . . .
C00O C 0.6271(6) 0.5670(4) 0.5783(3) 0.0193(11) Uani 1 1 d . . . . .
C00P C 0.7461(7) 0.6453(5) 0.7523(3) 0.0210(11) Uani 1 1 d . . . . .
H00P H 0.731249 0.716713 0.737202 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.2304(7) 0.6171(5) 0.7106(3) 0.0219(12) Uani 1 1 d . . . . .
H00Q H 0.246553 0.684317 0.703087 0.026 Uiso 1 1 calc R U . . .
C00R C 0.2756(6) 0.5636(4) 0.7748(3) 0.0163(11) Uani 1 1 d . . . . .
C00S C 0.9683(6) 0.2161(5) 0.8741(3) 0.0212(12) Uani 1 1 d . . . . .
C00T C 0.6202(6) 0.6313(5) 0.6402(3) 0.0202(11) Uani 1 1 d . . . . .
C00U C 0.8702(6) 0.1924(4) 0.7535(3) 0.0208(11) Uani 1 1 d . . . . .
C00V C 0.1608(6) 0.5850(5) 0.6522(3) 0.0194(11) Uani 1 1 d . . . . .
C00W C 0.4747(6) 0.1006(5) 0.8261(3) 0.0206(11) Uani 1 1 d . . . . .
C00X C 0.3825(6) 0.1693(4) 0.7720(3) 0.0209(12) Uani 1 1 d . . . . .
C00Y C 0.5644(6) 0.1387(4) 0.8695(3) 0.0188(11) Uani 1 1 d . . . . .
C00Z C 0.8184(6) 0.6120(5) 0.8198(3) 0.0196(11) Uani 1 1 d . . . . .
C010 C 0.8557(7) 0.1194(5) 0.6980(3) 0.0231(12) Uani 1 1 d . . . . .
C011 C 0.8319(7) 0.1530(5) 0.6227(3) 0.0225(12) Uani 1 1 d . . . . .
C012 C 0.2722(7) 0.1841(5) 0.6486(3) 0.0238(12) Uani 1 1 d . . . . .
C013 C 0.6562(7) 0.0683(5) 0.9174(3) 0.0252(12) Uani 1 1 d . . . . .
H013 H 0.717914 0.092697 0.945835 0.030 Uiso 1 1 calc R U . . .
C014 C 0.4896(6) 0.6008(4) 0.9326(3) 0.0177(11) Uani 1 1 d . . . . .
H014 H 0.565869 0.560850 0.962072 0.021 Uiso 1 1 calc R U . . .
C015 C 0.3609(7) 0.1295(5) 0.7067(3) 0.0264(13) Uani 1 1 d . . . . .
H015 H 0.410753 0.056688 0.698878 0.032 Uiso 1 1 calc R U . . .
C016 C 0.9549(7) 0.1579(5) 0.8124(3) 0.0252(13) Uani 1 1 d . . . . .
H016 H 1.012199 0.085553 0.811956 0.030 Uiso 1 1 calc R U . . .
C017 C 0.6962(6) 0.5861(4) 0.7073(3) 0.0192(11) Uani 1 1 d . . . . .
C018 C 0.4244(7) 0.7073(4) 0.9453(3) 0.0214(12) Uani 1 1 d . . . . .
H018 H 0.455113 0.739174 0.983902 0.026 Uiso 1 1 calc R U . . .
C019 C 0.4793(7) -0.0057(5) 0.8350(4) 0.0276(13) Uani 1 1 d . . . . .
H019 H 0.418514 -0.031692 0.807013 0.033 Uiso 1 1 calc R U . . .
C01A C 1.0636(8) 0.1546(5) 0.9340(4) 0.0316(14) Uani 1 1 d . . . . .
H01A H 1.151522 0.181957 0.936046 0.047 Uiso 1 1 calc R U . . .
H01B H 1.103239 0.080281 0.920466 0.047 Uiso 1 1 calc R U . . .
H01C H 0.997165 0.162114 0.984061 0.047 Uiso 1 1 calc R U . . .
C01B C 0.5388(7) 0.7384(5) 0.6373(4) 0.0272(13) Uani 1 1 d . . . . .
H01D H 0.533716 0.781983 0.678484 0.033 Uiso 1 1 calc R U . . .
C01C C 0.2686(7) 0.7203(5) 0.8471(3) 0.0223(12) Uani 1 1 d . . . . .
H01E H 0.192739 0.761851 0.817905 0.027 Uiso 1 1 calc R U . . .
C01D C 0.8714(7) 0.6907(5) 0.8564(3) 0.0258(13) Uani 1 1 d . . . . .
H01F H 0.812499 0.705481 0.908002 0.039 Uiso 1 1 calc R U . . .
H01G H 0.853249 0.755707 0.825820 0.039 Uiso 1 1 calc R U . . .
H01H H 0.983106 0.662154 0.859423 0.039 Uiso 1 1 calc R U . . .
C01E C 0.0785(7) 0.4576(5) 0.5922(3) 0.0236(12) Uani 1 1 d . . . . .
H01I H 0.104993 0.490765 0.542318 0.028 Uiso 1 1 calc R U . . .
H01J H -0.036256 0.482723 0.607311 0.028 Uiso 1 1 calc R U . . .
C01F C 0.9206(7) 0.4854(5) 0.9154(3) 0.0217(12) Uani 1 1 d . . . . .
H01K H 0.875521 0.537842 0.956315 0.026 Uiso 1 1 calc R U . . .
H01L H 1.032317 0.480845 0.900254 0.026 Uiso 1 1 calc R U . . .
C01G C 0.0968(7) 0.6667(5) 0.5947(3) 0.0276(13) Uani 1 1 d . . . . .
H01M H 0.152903 0.644926 0.543540 0.041 Uiso 1 1 calc R U . . .
H01N H 0.110005 0.733798 0.606571 0.041 Uiso 1 1 calc R U . . .
H01O H -0.014544 0.674730 0.596348 0.041 Uiso 1 1 calc R U . . .
C01H C 0.4716(7) 0.7201(5) 0.5147(4) 0.0298(14) Uani 1 1 d . . . . .
H01P H 0.420972 0.749996 0.472408 0.036 Uiso 1 1 calc R U . . .
C01I C 0.5688(8) -0.0731(5) 0.8829(4) 0.0317(14) Uani 1 1 d . . . . .
H01Q H 0.569513 -0.144442 0.887952 0.038 Uiso 1 1 calc R U . . .
C01J C 0.4658(8) 0.7817(5) 0.5753(4) 0.0333(15) Uani 1 1 d . . . . .
H01R H 0.411195 0.854484 0.574485 0.040 Uiso 1 1 calc R U . . .
C01K C 0.5528(7) 0.6136(5) 0.5166(3) 0.0235(12) Uani 1 1 d . . . . .
H01S H 0.557746 0.571426 0.474682 0.028 Uiso 1 1 calc R U . . .
C01L C 0.8312(8) 0.0783(5) 0.5707(4) 0.0312(14) Uani 1 1 d . . . . .
H01T H 0.819586 0.099217 0.519335 0.037 Uiso 1 1 calc R U . . .
C01M C 0.8678(8) 0.0152(5) 0.7192(4) 0.0326(15) Uani 1 1 d . . . . .
H01U H 0.879862 -0.006916 0.770314 0.039 Uiso 1 1 calc R U . . .
C01N C 0.6589(8) -0.0354(5) 0.9241(4) 0.0303(14) Uani 1 1 d . . . . .
H01V H 0.722226 -0.081560 0.956885 0.036 Uiso 1 1 calc R U . . .
C01O C 0.8627(9) -0.0567(5) 0.6679(4) 0.0406(17) Uani 1 1 d . . . . .
H01W H 0.869743 -0.127004 0.683849 0.049 Uiso 1 1 calc R U . . .
C01P C 0.2578(9) 0.1171(6) 0.5861(4) 0.0365(16) Uani 1 1 d . . . . .
H01X H 0.147152 0.127249 0.584068 0.055 Uiso 1 1 calc R U . . .
H01Y H 0.308790 0.042969 0.597001 0.055 Uiso 1 1 calc R U . . .
H H 0.308211 0.137602 0.536910 0.055 Uiso 1 1 calc R U . . .
C01Q C 0.8471(9) -0.0253(5) 0.5928(4) 0.0392(17) Uani 1 1 d . . . . .
H01Z H 0.847442 -0.074806 0.556715 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 V1 3.0451(10) . ?
Cu1 O5 1.937(4) . ?
Cu1 O4 1.938(4) . ?
Cu1 O9 2.368(4) . ?
Cu1 N4 1.905(5) . ?
Cu1 N3 1.907(5) . ?
Cu2 V2 3.0641(11) . ?
Cu2 O6 2.445(4) . ?
Cu2 O1 1.931(4) . ?
Cu2 O2 1.923(4) . ?
Cu2 N1 1.909(5) . ?
Cu2 N2 1.898(5) . ?
V2 O1 2.023(4) . ?
V2 O2 1.996(4) . ?
V2 O10 1.912(4) . ?
V2 O7 1.912(4) . ?
V2 O9 1.614(4) . ?
V1 O6 1.937(4) . ?
V1 O5 2.028(4) . ?
V1 O4 2.014(4) . ?
V1 O3 1.899(4) . ?
V1 O8 1.603(4) . ?
O6 C00M 1.351(7) . ?
O5 C00R 1.343(7) . ?
O1 C017 1.335(7) . ?
O2 C00U 1.329(7) . ?
O4 C00X 1.329(7) . ?
O10 C011 1.353(7) . ?
O3 C00Y 1.339(7) . ?
O7 C00O 1.338(7) . ?
N1 C00Z 1.296(8) . ?
N1 C01F 1.472(7) . ?
N4 C00V 1.299(8) . ?
N4 C01E 1.469(7) . ?
N2 C00L 1.458(7) . ?
N2 C00S 1.303(8) . ?
N3 C00J 1.473(7) . ?
N3 C012 1.295(8) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00J C01E 1.525(9) . ?
C00K C00M 1.418(8) . ?
C00K C00R 1.487(7) . ?
C00K C01C 1.406(8) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00L C01F 1.531(8) . ?
C00M C014 1.408(7) . ?
C00N H00N 0.9500 . ?
C00N C018 1.381(8) . ?
C00N C01C 1.388(8) . ?
C00O C00T 1.419(8) . ?
C00O C01K 1.396(8) . ?
C00P H00P 0.9500 . ?
C00P C00Z 1.443(8) . ?
C00P C017 1.374(8) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.363(8) . ?
C00Q C00V 1.447(8) . ?
C00S C016 1.425(8) . ?
C00S C01A 1.524(8) . ?
C00T C017 1.481(8) . ?
C00T C01B 1.401(8) . ?
C00U C010 1.476(8) . ?
C00U C016 1.377(8) . ?
C00V C01G 1.499(8) . ?
C00W C00X 1.470(8) . ?
C00W C00Y 1.424(8) . ?
C00W C019 1.407(8) . ?
C00X C015 1.372(8) . ?
C00Y C013 1.402(8) . ?
C00Z C01D 1.502(8) . ?
C010 C011 1.414(8) . ?
C010 C01M 1.395(9) . ?
C011 C01L 1.405(8) . ?
C012 C015 1.440(9) . ?
C012 C01P 1.514(8) . ?
C013 H013 0.9500 . ?
C013 C01N 1.375(9) . ?
C014 H014 0.9500 . ?
C014 C018 1.383(8) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01I 1.373(9) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B H01D 0.9500 . ?
C01B C01J 1.384(9) . ?
C01C H01E 0.9500 . ?
C01D H01F 0.9800 . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01E H01I 0.9900 . ?
C01E H01J 0.9900 . ?
C01F H01K 0.9900 . ?
C01F H01L 0.9900 . ?
C01G H01M 0.9800 . ?
C01G H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01H H01P 0.9500 . ?
C01H C01J 1.380(9) . ?
C01H C01K 1.393(9) . ?
C01I H01Q 0.9500 . ?
C01I C01N 1.398(9) . ?
C01J H01R 0.9500 . ?
C01K H01S 0.9500 . ?
C01L H01T 0.9500 . ?
C01L C01Q 1.385(10) . ?
C01M H01U 0.9500 . ?
C01M C01O 1.381(9) . ?
C01N H01V 0.9500 . ?
C01O H01W 0.9500 . ?
C01O C01Q 1.389(10) . ?
C01P H01X 0.9800 . ?
C01P H01Y 0.9800 . ?
C01P H 0.9800 . ?
C01Q H01Z 0.9500 . ?

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
O5 Cu1 V1 40.92(11) . . ?
O5 Cu1 O4 80.50(15) . . ?
O5 Cu1 O9 82.26(14) . . ?
O4 Cu1 V1 40.52(11) . . ?
O4 Cu1 O9 84.27(15) . . ?
O9 Cu1 V1 74.41(9) . . ?
N4 Cu1 V1 136.62(15) . . ?
N4 Cu1 O5 96.05(18) . . ?
N4 Cu1 O4 174.83(18) . . ?
N4 Cu1 O9 99.14(17) . . ?
N4 Cu1 N3 87.1(2) . . ?
N3 Cu1 V1 136.26(16) . . ?
N3 Cu1 O5 174.41(18) . . ?
N3 Cu1 O4 96.04(19) . . ?
N3 Cu1 O9 101.85(17) . . ?
O6 Cu2 V2 87.24(8) . . ?
O1 Cu2 V2 40.29(11) . . ?
O1 Cu2 O6 84.23(14) . . ?
O2 Cu2 V2 39.42(11) . . ?
O2 Cu2 O6 98.20(14) . . ?
O2 Cu2 O1 79.28(16) . . ?
N1 Cu2 V2 134.74(14) . . ?
N1 Cu2 O6 97.95(16) . . ?
N1 Cu2 O1 95.26(18) . . ?
N1 Cu2 O2 162.32(18) . . ?
N2 Cu2 V2 135.08(15) . . ?
N2 Cu2 O6 104.90(16) . . ?
N2 Cu2 O1 170.22(18) . . ?
N2 Cu2 O2 95.68(19) . . ?
N2 Cu2 N1 87.1(2) . . ?
O1 V2 Cu2 38.12(11) . . ?
O2 V2 Cu2 37.73(11) . . ?
O2 V2 O1 75.46(15) . . ?
O10 V2 Cu2 118.88(12) . . ?
O10 V2 O1 141.19(16) . . ?
O10 V2 O2 85.73(16) . . ?
O7 V2 Cu2 119.02(12) . . ?
O7 V2 O1 84.64(16) . . ?
O7 V2 O2 143.00(16) . . ?
O7 V2 O10 91.04(17) . . ?
O9 V2 Cu2 110.27(14) . . ?
O9 V2 O1 110.37(18) . . ?
O9 V2 O2 107.88(18) . . ?
O9 V2 O10 107.61(19) . . ?
O9 V2 O7 108.21(18) . . ?
O6 V1 Cu1 114.71(11) . . ?
O6 V1 O5 86.72(15) . . ?
O6 V1 O4 143.99(16) . . ?
O5 V1 Cu1 38.74(10) . . ?
O4 V1 Cu1 38.69(11) . . ?
O4 V1 O5 76.56(15) . . ?
O3 V1 Cu1 115.96(12) . . ?
O3 V1 O6 88.90(16) . . ?
O3 V1 O5 145.55(16) . . ?
O3 V1 O4 87.47(16) . . ?
O8 V1 Cu1 118.77(14) . . ?
O8 V1 O6 108.13(18) . . ?
O8 V1 O5 107.63(18) . . ?
O8 V1 O4 107.28(18) . . ?
O8 V1 O3 106.20(19) . . ?
V1 O6 Cu2 122.99(17) . . ?
C00M O6 Cu2 114.1(3) . . ?
C00M O6 V1 119.2(3) . . ?
Cu1 O5 V1 100.34(17) . . ?
C00R O5 Cu1 121.1(3) . . ?
C00R O5 V1 129.9(3) . . ?
Cu2 O1 V2 101.59(18) . . ?
C017 O1 Cu2 125.2(3) . . ?
C017 O1 V2 132.6(3) . . ?
Cu2 O2 V2 102.85(18) . . ?
C00U O2 Cu2 125.4(3) . . ?
C00U O2 V2 131.5(3) . . ?
Cu1 O4 V1 100.80(17) . . ?
C00X O4 Cu1 122.4(3) . . ?
C00X O4 V1 129.6(3) . . ?
C011 O10 V2 121.6(3) . . ?
C00Y O3 V1 122.5(3) . . ?
C00O O7 V2 121.7(3) . . ?
V2 O9 Cu1 169.4(2) . . ?
C00Z N1 Cu2 126.2(4) . . ?
C00Z N1 C01F 121.1(5) . . ?
C01F N1 Cu2 112.3(4) . . ?
C00V N4 Cu1 124.6(4) . . ?
C00V N4 C01E 121.8(5) . . ?
C01E N4 Cu1 113.6(4) . . ?
C00L N2 Cu2 110.4(4) . . ?
C00S N2 Cu2 125.2(4) . . ?
C00S N2 C00L 124.4(5) . . ?
C00J N3 Cu1 114.1(4) . . ?
C012 N3 Cu1 123.5(4) . . ?
C012 N3 C00J 121.5(5) . . ?
N3 C00J H00A 109.3 . . ?
N3 C00J H00B 109.3 . . ?
N3 C00J C01E 111.5(5) . . ?
H00A C00J H00B 108.0 . . ?
C01E C00J H00A 109.3 . . ?
C01E C00J H00B 109.3 . . ?
C00M C00K C00R 121.1(5) . . ?
C01C C00K C00M 119.1(5) . . ?
C01C C00K C00R 119.8(5) . . ?
N2 C00L H00C 109.9 . . ?
N2 C00L H00D 109.9 . . ?
N2 C00L C01F 108.9(4) . . ?
H00C C00L H00D 108.3 . . ?
C01F C00L H00C 109.9 . . ?
C01F C00L H00D 109.9 . . ?
O6 C00M C00K 123.2(5) . . ?
O6 C00M C014 118.5(5) . . ?
C014 C00M C00K 118.3(5) . . ?
C018 C00N H00N 120.3 . . ?
C018 C00N C01C 119.4(5) . . ?
C01C C00N H00N 120.3 . . ?
O7 C00O C00T 123.6(5) . . ?
O7 C00O C01K 117.9(5) . . ?
C01K C00O C00T 118.3(5) . . ?
C00Z C00P H00P 116.1 . . ?
C017 C00P H00P 116.1 . . ?
C017 C00P C00Z 127.9(5) . . ?
C00R C00Q H00Q 115.8 . . ?
C00R C00Q C00V 128.5(5) . . ?
C00V C00Q H00Q 115.8 . . ?
O5 C00R C00K 114.8(4) . . ?
O5 C00R C00Q 123.4(5) . . ?
C00Q C00R C00K 121.7(5) . . ?
N2 C00S C016 122.8(5) . . ?
N2 C00S C01A 120.4(5) . . ?
C016 C00S C01A 116.8(5) . . ?
C00O C00T C017 120.7(5) . . ?
C01B C00T C00O 119.0(5) . . ?
C01B C00T C017 120.2(5) . . ?
O2 C00U C010 116.3(5) . . ?
O2 C00U C016 121.6(5) . . ?
C016 C00U C010 122.0(5) . . ?
N4 C00V C00Q 121.7(5) . . ?
N4 C00V C01G 121.2(5) . . ?
C00Q C00V C01G 117.2(5) . . ?
C00Y C00W C00X 121.2(5) . . ?
C019 C00W C00X 120.6(5) . . ?
C019 C00W C00Y 118.2(5) . . ?
O4 C00X C00W 116.7(5) . . ?
O4 C00X C015 122.6(5) . . ?
C015 C00X C00W 120.7(5) . . ?
O3 C00Y C00W 123.3(5) . . ?
O3 C00Y C013 118.0(5) . . ?
C013 C00Y C00W 118.7(5) . . ?
N1 C00Z C00P 122.6(5) . . ?
N1 C00Z C01D 119.8(5) . . ?
C00P C00Z C01D 117.6(5) . . ?
C011 C010 C00U 121.0(5) . . ?
C01M C010 C00U 120.1(5) . . ?
C01M C010 C011 118.9(5) . . ?
O10 C011 C010 123.8(5) . . ?
O10 C011 C01L 117.7(5) . . ?
C01L C011 C010 118.5(6) . . ?
N3 C012 C015 123.2(5) . . ?
N3 C012 C01P 120.5(6) . . ?
C015 C012 C01P 116.3(5) . . ?
C00Y C013 H013 119.3 . . ?
C01N C013 C00Y 121.5(6) . . ?
C01N C013 H013 119.3 . . ?
C00M C014 H014 119.4 . . ?
C018 C014 C00M 121.2(5) . . ?
C018 C014 H014 119.4 . . ?
C00X C015 C012 128.3(6) . . ?
C00X C015 H015 115.8 . . ?
C012 C015 H015 115.8 . . ?
C00S C016 H016 115.6 . . ?
C00U C016 C00S 128.8(6) . . ?
C00U C016 H016 115.6 . . ?
O1 C017 C00P 122.8(5) . . ?
O1 C017 C00T 115.1(5) . . ?
C00P C017 C00T 122.1(5) . . ?
C00N C018 C014 120.6(5) . . ?
C00N C018 H018 119.7 . . ?
C014 C018 H018 119.7 . . ?
C00W C019 H019 118.9 . . ?
C01I C019 C00W 122.1(6) . . ?
C01I C019 H019 118.9 . . ?
C00S C01A H01A 109.5 . . ?
C00S C01A H01B 109.5 . . ?
C00S C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C00T C01B H01D 119.5 . . ?
C01J C01B C00T 120.9(6) . . ?
C01J C01B H01D 119.5 . . ?
C00K C01C H01E 119.3 . . ?
C00N C01C C00K 121.3(5) . . ?
C00N C01C H01E 119.3 . . ?
C00Z C01D H01F 109.5 . . ?
C00Z C01D H01G 109.5 . . ?
C00Z C01D H01H 109.5 . . ?
H01F C01D H01G 109.5 . . ?
H01F C01D H01H 109.5 . . ?
H01G C01D H01H 109.5 . . ?
N4 C01E C00J 111.6(5) . . ?
N4 C01E H01I 109.3 . . ?
N4 C01E H01J 109.3 . . ?
C00J C01E H01I 109.3 . . ?
C00J C01E H01J 109.3 . . ?
H01I C01E H01J 108.0 . . ?
N1 C01F C00L 109.7(4) . . ?
N1 C01F H01K 109.7 . . ?
N1 C01F H01L 109.7 . . ?
C00L C01F H01K 109.7 . . ?
C00L C01F H01L 109.7 . . ?
H01K C01F H01L 108.2 . . ?
C00V C01G H01M 109.5 . . ?
C00V C01G H01N 109.5 . . ?
C00V C01G H01O 109.5 . . ?
H01M C01G H01N 109.5 . . ?
H01M C01G H01O 109.5 . . ?
H01N C01G H01O 109.5 . . ?
C01J C01H H01P 120.5 . . ?
C01J C01H C01K 119.0(6) . . ?
C01K C01H H01P 120.5 . . ?
C019 C01I H01Q 120.4 . . ?
C019 C01I C01N 119.2(6) . . ?
C01N C01I H01Q 120.4 . . ?
C01B C01J H01R 119.6 . . ?
C01H C01J C01B 120.7(6) . . ?
C01H C01J H01R 119.6 . . ?
C00O C01K H01S 119.0 . . ?
C01H C01K C00O 122.0(6) . . ?
C01H C01K H01S 119.0 . . ?
C011 C01L H01T 119.4 . . ?
C01Q C01L C011 121.3(6) . . ?
C01Q C01L H01T 119.4 . . ?
C010 C01M H01U 119.1 . . ?
C01O C01M C010 121.8(6) . . ?
C01O C01M H01U 119.1 . . ?
C013 C01N C01I 120.3(6) . . ?
C013 C01N H01V 119.9 . . ?
C01I C01N H01V 119.9 . . ?
C01M C01O H01W 120.3 . . ?
C01M C01O C01Q 119.5(6) . . ?
C01Q C01O H01W 120.3 . . ?
C012 C01P H01X 109.5 . . ?
C012 C01P H01Y 109.5 . . ?
C012 C01P H 109.5 . . ?
H01X C01P H01Y 109.5 . . ?
H01X C01P H 109.5 . . ?
H01Y C01P H 109.5 . . ?
C01L C01Q C01O 120.0(6) . . ?
C01L C01Q H01Z 120.0 . . ?
C01O C01Q H01Z 120.0 . . ?

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
Cu1 V1 O3 C00Y -68.0(4) . . . . ?
Cu1 O5 C00R C00K -166.1(3) . . . . ?
Cu1 O5 C00R C00Q 16.1(7) . . . . ?
Cu1 O4 C00X C00W 164.5(4) . . . . ?
Cu1 O4 C00X C015 -14.7(7) . . . . ?
Cu1 N4 C00V C00Q -4.6(7) . . . . ?
Cu1 N4 C00V C01G 175.3(4) . . . . ?
Cu1 N4 C01E C00J -16.3(6) . . . . ?
Cu1 N3 C00J C01E -5.9(6) . . . . ?
Cu1 N3 C012 C015 6.9(8) . . . . ?
Cu1 N3 C012 C01P -171.4(5) . . . . ?
Cu2 V2 O9 Cu1 33.9(13) . . . . ?
Cu2 O6 C00M C00K 108.9(5) . . . . ?
Cu2 O6 C00M C014 -68.9(5) . . . . ?
Cu2 O1 C017 C00P 3.0(7) . . . . ?
Cu2 O1 C017 C00T -175.9(3) . . . . ?
Cu2 O2 C00U C010 178.1(4) . . . . ?
Cu2 O2 C00U C016 -2.2(8) . . . . ?
Cu2 N1 C00Z C00P 4.5(8) . . . . ?
Cu2 N1 C00Z C01D -175.8(4) . . . . ?
Cu2 N1 C01F C00L -15.4(5) . . . . ?
Cu2 N2 C00L C01F -36.3(5) . . . . ?
Cu2 N2 C00S C016 -5.2(8) . . . . ?
Cu2 N2 C00S C01A 175.8(4) . . . . ?
V2 Cu2 N2 C00L -175.7(3) . . . . ?
V2 Cu2 N2 C00S 5.8(6) . . . . ?
V2 O1 C017 C00P -166.3(4) . . . . ?
V2 O1 C017 C00T 14.9(7) . . . . ?
V2 O2 C00U C010 -8.2(7) . . . . ?
V2 O2 C00U C016 171.5(4) . . . . ?
V2 O10 C011 C010 -41.1(7) . . . . ?
V2 O10 C011 C01L 140.5(5) . . . . ?
V2 O7 C00O C00T 48.0(7) . . . . ?
V2 O7 C00O C01K -135.1(4) . . . . ?
V1 O6 C00M C00K -49.9(6) . . . . ?
V1 O6 C00M C014 132.4(4) . . . . ?
V1 O5 C00R C00K -25.1(6) . . . . ?
V1 O5 C00R C00Q 157.1(4) . . . . ?
V1 O4 C00X C00W 20.1(7) . . . . ?
V1 O4 C00X C015 -159.1(4) . . . . ?
V1 O3 C00Y C00W 42.1(7) . . . . ?
V1 O3 C00Y C013 -140.4(4) . . . . ?
O6 Cu2 N2 C00L -74.4(4) . . . . ?
O6 Cu2 N2 C00S 107.1(5) . . . . ?
O6 V1 O3 C00Y 174.9(4) . . . . ?
O6 C00M C014 C018 178.1(5) . . . . ?
O5 V1 O3 C00Y -102.5(4) . . . . ?
O1 V2 O9 Cu1 -6.9(13) . . . . ?
O2 Cu2 N2 C00L -174.4(3) . . . . ?
O2 Cu2 N2 C00S 7.1(5) . . . . ?
O2 V2 O9 Cu1 73.8(12) . . . . ?
O2 C00U C010 C011 27.7(8) . . . . ?
O2 C00U C010 C01M -153.2(6) . . . . ?
O2 C00U C016 C00S 6.7(10) . . . . ?
O4 V1 O3 C00Y -41.0(4) . . . . ?
O4 C00X C015 C012 -2.3(10) . . . . ?
O10 V2 O9 Cu1 165.0(12) . . . . ?
O10 C011 C01L C01Q -178.9(6) . . . . ?
O3 C00Y C013 C01N -178.8(5) . . . . ?
O7 V2 O9 Cu1 -97.9(12) . . . . ?
O7 C00O C00T C017 -3.4(8) . . . . ?
O7 C00O C00T C01B 177.3(5) . . . . ?
O7 C00O C01K C01H -177.8(5) . . . . ?
N1 Cu2 N2 C00L 23.1(4) . . . . ?
N1 Cu2 N2 C00S -155.4(5) . . . . ?
O8 V1 O3 C00Y 66.3(4) . . . . ?
N2 C00L C01F N1 33.2(6) . . . . ?
N2 C00S C016 C00U -2.8(10) . . . . ?
N3 C00J C01E N4 14.1(7) . . . . ?
N3 C012 C015 C00X 6.9(10) . . . . ?
C00J N3 C012 C015 175.5(5) . . . . ?
C00J N3 C012 C01P -2.8(9) . . . . ?
C00K C00M C014 C018 0.3(8) . . . . ?
C00L N2 C00S C016 176.5(5) . . . . ?
C00L N2 C00S C01A -2.5(8) . . . . ?
C00M C00K C00R O5 33.7(7) . . . . ?
C00M C00K C00R C00Q -148.4(5) . . . . ?
C00M C00K C01C C00N -0.2(8) . . . . ?
C00M C014 C018 C00N -1.1(8) . . . . ?
C00O C00T C017 O1 -27.1(7) . . . . ?
C00O C00T C017 C00P 154.0(5) . . . . ?
C00O C00T C01B C01J 0.0(9) . . . . ?
C00R C00K C00M O6 4.0(8) . . . . ?
C00R C00K C00M C014 -178.2(5) . . . . ?
C00R C00K C01C C00N 178.4(5) . . . . ?
C00R C00Q C00V N4 -10.5(9) . . . . ?
C00R C00Q C00V C01G 169.6(6) . . . . ?
C00S N2 C00L C01F 142.2(5) . . . . ?
C00T C00O C01K C01H -0.7(9) . . . . ?
C00T C01B C01J C01H 0.0(10) . . . . ?
C00U C010 C011 O10 -3.3(9) . . . . ?
C00U C010 C011 C01L 175.1(5) . . . . ?
C00U C010 C01M C01O -176.7(6) . . . . ?
C00V N4 C01E C00J 161.6(5) . . . . ?
C00V C00Q C00R O5 3.7(9) . . . . ?
C00V C00Q C00R C00K -174.0(5) . . . . ?
C00W C00X C015 C012 178.6(6) . . . . ?
C00W C00Y C013 C01N -1.2(9) . . . . ?
C00W C019 C01I C01N -0.2(10) . . . . ?
C00X C00W C00Y O3 0.7(8) . . . . ?
C00X C00W C00Y C013 -176.8(5) . . . . ?
C00X C00W C019 C01I 177.5(6) . . . . ?
C00Y C00W C00X O4 -31.5(8) . . . . ?
C00Y C00W C00X C015 147.8(6) . . . . ?
C00Y C00W C019 C01I -1.1(9) . . . . ?
C00Y C013 C01N C01I -0.1(10) . . . . ?
C00Z N1 C01F C00L 171.7(5) . . . . ?
C00Z C00P C017 O1 -0.2(9) . . . . ?
C00Z C00P C017 C00T 178.6(5) . . . . ?
C010 C00U C016 C00S -173.6(6) . . . . ?
C010 C011 C01L C01Q 2.6(10) . . . . ?
C010 C01M C01O C01Q 0.8(11) . . . . ?
C011 C010 C01M C01O 2.4(10) . . . . ?
C011 C01L C01Q C01O 0.6(11) . . . . ?
C012 N3 C00J C01E -175.5(5) . . . . ?
C016 C00U C010 C011 -152.0(6) . . . . ?
C016 C00U C010 C01M 27.1(9) . . . . ?
C017 C00P C00Z N1 -3.9(9) . . . . ?
C017 C00P C00Z C01D 176.4(6) . . . . ?
C017 C00T C01B C01J -179.3(6) . . . . ?
C018 C00N C01C C00K -0.5(9) . . . . ?
C019 C00W C00X O4 150.0(5) . . . . ?
C019 C00W C00X C015 -30.8(8) . . . . ?
C019 C00W C00Y O3 179.3(5) . . . . ?
C019 C00W C00Y C013 1.8(8) . . . . ?
C019 C01I C01N C013 0.8(10) . . . . ?
C01A C00S C016 C00U 176.3(6) . . . . ?
C01B C00T C017 O1 152.2(5) . . . . ?
C01B C00T C017 C00P -26.7(8) . . . . ?
C01C C00K C00M O6 -177.4(5) . . . . ?
C01C C00K C00M C014 0.3(8) . . . . ?
C01C C00K C00R O5 -144.8(5) . . . . ?
C01C C00K C00R C00Q 33.1(8) . . . . ?
C01C C00N C018 C014 1.2(9) . . . . ?
C01E N4 C00V C00Q 177.7(5) . . . . ?
C01E N4 C00V C01G -2.4(8) . . . . ?
C01F N1 C00Z C00P 176.3(5) . . . . ?
C01F N1 C00Z C01D -4.0(8) . . . . ?
C01J C01H C01K C00O 0.7(9) . . . . ?
C01K C00O C00T C017 179.7(5) . . . . ?
C01K C00O C00T C01B 0.4(8) . . . . ?
C01K C01H C01J C01B -0.3(10) . . . . ?
C01M C010 C011 O10 177.6(5) . . . . ?
C01M C010 C011 C01L -4.0(9) . . . . ?
C01M C01O C01Q C01L -2.3(11) . . . . ?
C01P C012 C015 C00X -174.8(6) . . . . ?

_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 2.075
_oxdiff_exptl_absorpt_empirical_full_min 0.651
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9960(5) 20258 26235 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.0040(5) 20285 26235 nmt -1.0000 -0.0001 0.0000 -0.8778 0.9999 -0.0215
-0.0008 0.0015 -0.9999

_twin_special_details            
;
Component 2 rotated by 179.9955° 
around [0.00 1.00 0.00] (reciprocal) or [-0.40 0.92 -0.01] (direct)
;
