# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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-1-2_150k_pnn2_twin_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2489245'
loop_
_audit_author_name
_audit_author_address
'Emilie Skytte Vosegaard'
;Aarhus University
Denmark
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_cuv-1-2_150k_pnn2_twin_twin1_hklf4 
;
PROBLEM: Atom N6              has ADP max/min Ratio .....        6.5 prolat
RESPONSE: Due to low crystal quality some ADPs appear unphysical.
;
_vrf_PLAT602_cuv-1-2_150k_pnn2_twin_twin1_hklf4 
;
PROBLEM: Solvent Accessible VOID(S) in the Unit-Cell ....          ! Check
RESPONSE: Due to poor crystal quality and high solvent mobility in the voids, it is very likely that not all solvent molecules are properly detected and localized in the structure.
;
_vrf_PLAT987_cuv-1-2_150k_pnn2_twin_twin1_hklf4 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: The high Flack parameter is ascribed to poor crystal quality, peak overlap and twinning.
;
# Added during the CSD deposition process: Thursday 19 March 2026 07:35 PM
# end Validation Reply Form

_audit_creation_date             2026-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O42 V18, Cl, 4(C4 Cu N4), 4(O)'
_chemical_formula_sum            'C16 Cl Cu4 N16 O46 V18'
_chemical_formula_weight         2358.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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      orthorhombic
_space_group_IT_number           34
_space_group_name_H-M_alt        'P n n 2'
_space_group_name_Hall           'P 2 -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.7171(5)
_cell_length_b                   18.3850(5)
_cell_length_c                   14.7840(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4000.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26403
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.0430
_cell_measurement_theta_min      2.2180
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2246
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14113
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -51.00   1.00  120.00    --   -6.23 151.00 -56.00   25
  2  ω    -49.00 -11.00   1.00  120.00    --   -6.23 122.00 142.00   38
  3  ω     -5.00  81.00   1.00  120.00    --    6.62  38.00  90.00   86
  4  ω     22.00  63.00   1.00  120.00    --    6.62  77.00 120.00   41
  5  ω      9.00  35.00   1.00  120.00    --    6.62 -99.00-120.00   26
  6  ω      0.00  46.00   1.00  120.00    --    6.62 -99.00   0.00   46
  7  ω    -19.00   7.00   1.00  120.00    --    6.62  77.00  90.00   26
  8  ω     16.00  62.00   1.00  120.00    --    6.62  77.00  90.00   46
  9  ω    -19.00  51.00   1.00  120.00    --    6.62  77.00-120.00   70
 10  ω    -55.00 -15.00   1.00  120.00    --    6.62 -57.00   0.00   40
 11  ω     -7.00  26.00   1.00  120.00    --    6.62 -57.00   0.00   33
 12  ω    -64.00  26.00   1.00  120.00    --    6.62 -57.00 -60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13167
_reflns_number_total             14113
_reflns_special_details          
;
 _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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 
;
 Flack x determined using 3052 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.24(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         14113
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.062
_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)+(0.1482P)²+0.9536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1860
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.578(3)
 0.422(3)
2. Restrained distances
 C2-Cu11 = Cu11-C4 = C5-Cu11 = Cu11-C10
 2.8 with sigma of 0.02
 N1-Cu11 = Cu11-N2 = N8-Cu11 = Cu11-N7
 2.1 with sigma of 0.02
 N8-C5 = N7-C10
 1.5 with sigma of 0.02
 N1-C2 = C4-N2
 1.5 with sigma of 0.02
 N6-C20 = N5-C9 = C1-N4 = C17-N3
 2.1 with sigma of 0.02
 C10-C5 = C20-C9 = C17-C1
 1.5 with sigma of 0.02
 N5-C20 = C9-N6
 1.5 with sigma of 0.02
 N4-C17 = N3-C1
 1.5 with sigma of 0.02
 Cu12-C17 = Cu12-C9 = Cu12-C1 = Cu12-C20
 2.8 with sigma of 0.02
 Cu12-N3 = Cu12-N5 = Cu12-N4 = Cu12-N6
 2.1 with sigma of 0.02
 C4-C2
 1.5 with sigma of 0.02
 N2-C2 = C4-N1
 2.2 with sigma of 0.04
 N7-C5 = C10-N8
 2.1 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N7 \\sim C10 \\sim C5 \\sim N8: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N2 \\sim C4 \\sim C2 \\sim N1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C20 \\sim N5 \\sim C9 \\sim N6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N4 \\sim N3 \\sim C17 \\sim C1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
V6 V 0.9007(2) 0.01104(19) 0.6802(2) 0.0444(7) Uani 1 1 d . . . . .
V8 V 0.7616(2) 0.0121(2) 0.5433(2) 0.0469(8) Uani 1 1 d . . . . .
V4 V 0.7625(2) 0.0224(2) 0.3469(2) 0.0481(8) Uani 1 1 d . . . . .
V2 V 0.9008(2) 0.00144(16) 0.2083(2) 0.0380(7) Uani 1 1 d . . . . .
V3 V 0.8202(2) -0.12780(17) 0.3791(2) 0.0480(8) Uani 1 1 d . . . . .
V7 V 0.9192(2) -0.13537(17) 0.6057(2) 0.0479(8) Uani 1 1 d . . . . .
V1 V 0.9499(2) 0.14529(16) 0.2822(2) 0.0432(7) Uani 1 1 d . . . . .
V5 V 0.9796(2) -0.20933(11) 0.4437(3) 0.0492(6) Uani 1 1 d . . . . .
V10 V 0.8530(2) 0.15234(16) 0.5094(2) 0.0476(8) Uani 1 1 d . . . . .
Cl10 Cl 1.000000 0.000000 0.4431(9) 0.0565(11) Uani 1 2 d S T P . .
Cu11 Cu 0.7187(3) -0.2276(2) 0.1926(3) 0.0921(13) Uani 1 1 d D . . . .
Cu12 Cu 0.7258(3) -0.23473(18) 0.6928(3) 0.0818(10) Uani 1 1 d D . . . .
O1 O 1.0108(9) 0.0672(7) 0.6770(10) 0.047(3) Uani 1 1 d . . . . .
O2 O 0.9968(9) -0.0691(6) 0.2110(9) 0.041(3) Uani 1 1 d . . . . .
O3 O 0.8493(9) 0.0794(7) 0.2778(8) 0.038(3) Uani 1 1 d . . . . .
O4 O 0.8358(10) 0.0796(7) 0.6038(9) 0.045(3) Uani 1 1 d . . . . .
O5 O 0.8299(9) -0.0582(8) 0.6090(9) 0.046(3) Uani 1 1 d . . . . .
O6 O 0.8257(10) -0.0572(7) 0.2845(8) 0.044(3) Uani 1 1 d . . . . .
O8 O 0.7594(7) -0.0492(7) 0.4406(10) 0.049(3) Uani 1 1 d . . . . .
O10 O 0.9055(11) 0.1785(6) 0.3972(8) 0.051(3) Uani 1 1 d . . . . .
O11 O 0.6622(10) 0.0321(14) 0.3020(12) 0.082(6) Uani 1 1 d . . . . .
O13 O 0.8683(8) -0.1636(6) 0.4898(8) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.7733(8) 0.0853(7) 0.4511(10) 0.048(3) Uani 1 1 d . . . . .
O9 O 0.6610(13) 0.0158(13) 0.5857(13) 0.080(6) Uani 1 1 d . . . . .
O12 O 0.7411(13) -0.1831(10) 0.3493(14) 0.084(6) Uani 1 1 d . . . . .
O14 O 0.8560(12) 0.0031(9) 0.1068(10) 0.061(4) Uani 1 1 d . . . . .
O16 O 0.9703(10) 0.1744(6) 0.5572(9) 0.050(3) Uani 1 1 d . . . . .
O17 O 0.8850(13) -0.1937(9) 0.6799(12) 0.076(5) Uani 1 1 d . . . . .
O18 O 0.8557(13) 0.0137(13) 0.7803(13) 0.078(6) Uani 1 1 d . . . . .
O15 O 0.9279(13) 0.2116(8) 0.2125(11) 0.069(4) Uani 1 1 d . . . . .
O19 O 0.9327(10) -0.1663(6) 0.3356(10) 0.051(3) Uani 1 1 d . . . . .
O20 O 0.9750(12) -0.2971(5) 0.4414(18) 0.081(4) Uani 1 1 d . . . . .
O21 O 0.7921(13) 0.2218(8) 0.5368(11) 0.076(5) Uani 1 1 d . . . . .
N1 N 0.726(3) -0.1255(17) 0.132(2) 0.21(2) Uani 1 1 d D U . . .
N2 N 0.5779(15) -0.2086(16) 0.196(3) 0.125(12) Uani 1 1 d D U . . .
C5 C 0.824(4) -0.3389(18) 0.259(3) 0.19(2) Uani 1 1 d D U . . .
C10 C 0.879(3) -0.308(3) 0.190(4) 0.18(2) Uani 1 1 d D U . . .
C2 C 0.632(3) -0.109(2) 0.108(3) 0.20(2) Uani 1 1 d D U . . .
C4 C 0.570(3) -0.132(2) 0.178(4) 0.160(18) Uani 1 1 d D U . . .
N8 N 0.725(3) -0.3292(16) 0.2459(18) 0.19(2) Uani 1 1 d D U . . .
N7 N 0.8519(17) -0.233(2) 0.171(2) 0.157(19) Uani 1 1 d D U . . .
N3 N 0.780(2) -0.3336(13) 0.678(3) 0.18(2) Uani 1 1 d D U . . .
N5 N 0.673(2) -0.1315(12) 0.715(3) 0.162(19) Uani 1 1 d D U . . .
N4 N 0.707(2) -0.250(2) 0.5565(14) 0.161(17) Uani 1 1 d D U . . .
N6 N 0.741(3) -0.222(2) 0.8266(17) 0.23(3) Uani 1 1 d D U . . .
C9 C 0.741(4) -0.144(3) 0.845(2) 0.27(3) Uani 1 1 d D U . . .
C1 C 0.789(3) -0.3472(14) 0.583(3) 0.19(2) Uani 1 1 d D U . . .
C17 C 0.703(4) -0.331(2) 0.551(3) 0.22(2) Uani 1 1 d D U . . .
C20 C 0.651(4) -0.129(3) 0.811(3) 0.23(3) Uani 1 1 d D U . . .
O22 O 0.9309(16) -0.4501(10) 0.441(4) 0.175(15) Uani 1 1 d . . . . .
O23 O 0.729(4) -0.003(3) -0.071(3) 0.32(4) Uani 1 1 d . . . . .


_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
V6 V6 2.951(7) 2_755 ?
V6 V8 2.878(4) . ?
V6 V7 2.921(5) . ?
V6 O1 1.922(15) . ?
V6 O1 1.941(13) 2_755 ?
V6 O4 1.944(13) . ?
V6 O5 1.953(15) . ?
V6 O18 1.622(18) . ?
V8 V4 2.911(4) . ?
V8 V10 2.950(5) . ?
V8 O4 1.879(15) . ?
V8 O5 1.903(13) . ?
V8 O8 1.892(15) . ?
V8 O7 1.923(15) . ?
V8 O9 1.61(2) . ?
V4 V2 2.912(4) . ?
V4 V3 2.928(5) . ?
V4 O3 1.943(12) . ?
V4 O6 1.963(15) . ?
V4 O8 1.912(15) . ?
V4 O11 1.629(15) . ?
V4 O7 1.934(14) . ?
V2 V2 2.922(6) 2_755 ?
V2 V1 2.952(4) . ?
V2 O2 1.919(13) . ?
V2 O2 1.955(13) 2_755 ?
V2 O3 1.919(13) . ?
V2 O6 1.911(11) . ?
V2 O14 1.640(12) . ?
V3 V5 2.942(5) . ?
V3 O6 1.909(12) . ?
V3 O8 1.928(14) . ?
V3 O13 1.901(12) . ?
V3 O12 1.607(15) . ?
V3 O19 1.911(15) . ?
V7 V5 2.893(6) . ?
V7 O1 1.935(16) 2_755 ?
V7 O5 1.935(14) . ?
V7 O13 1.940(13) . ?
V7 O16 1.916(15) 2_755 ?
V7 O17 1.615(12) . ?
V1 V5 2.857(5) 2_755 ?
V1 O2 1.920(14) 2_755 ?
V1 O3 1.914(13) . ?
V1 O10 1.921(13) . ?
V1 O15 1.628(13) . ?
V1 O19 1.938(14) 2_755 ?
V5 V10 2.849(5) 2_755 ?
V5 O10 1.912(16) 2_755 ?
V5 O13 1.963(12) . ?
V5 O16 1.943(15) 2_755 ?
V5 O19 1.912(16) . ?
V5 O20 1.616(10) . ?
V10 O4 1.948(14) . ?
V10 O10 1.893(14) . ?
V10 O7 1.907(13) . ?
V10 O16 1.909(16) . ?
V10 O21 1.611(13) . ?
Cu11 N1 2.08(3) . ?
Cu11 N2 2.10(2) . ?
Cu11 N8 2.03(3) . ?
Cu11 N7 1.99(2) . ?
Cu12 N3 2.00(2) . ?
Cu12 N5 2.08(3) . ?
Cu12 N4 2.05(2) . ?
Cu12 N6 2.00(3) . ?
N1 C2 1.46(3) . ?
N2 C4 1.43(3) . ?
C5 C10 1.42(4) . ?
C5 N8 1.49(3) . ?
C10 N7 1.47(3) . ?
C2 C4 1.44(4) . ?
N3 C1 1.43(3) . ?
N5 C20 1.46(3) . ?
N4 C17 1.49(3) . ?
N6 C9 1.46(3) . ?
C9 C20 1.45(4) . ?
C1 C17 1.39(3) . ?

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
V8 V6 V6 134.85(9) . 2_755 ?
V8 V6 V7 78.89(13) . . ?
V7 V6 V6 77.35(14) . 2_755 ?
O1 V6 V6 40.0(4) 2_755 2_755 ?
O1 V6 V6 40.4(4) . 2_755 ?
O1 V6 V8 125.4(5) . . ?
O1 V6 V8 117.7(5) 2_755 . ?
O1 V6 V7 41.0(5) 2_755 . ?
O1 V6 V7 114.0(4) . . ?
O1 V6 O1 80.3(6) . 2_755 ?
O1 V6 O4 142.8(6) 2_755 . ?
O1 V6 O4 93.0(6) . . ?
O1 V6 O5 141.9(6) . . ?
O1 V6 O5 82.1(6) 2_755 . ?
O4 V6 V6 125.2(5) . 2_755 ?
O4 V6 V8 40.3(4) . . ?
O4 V6 V7 115.1(4) . . ?
O4 V6 O5 81.2(6) . . ?
O5 V6 V6 116.0(4) . 2_755 ?
O5 V6 V8 41.1(4) . . ?
O5 V6 V7 41.1(4) . . ?
O18 V6 V6 114.1(7) . 2_755 ?
O18 V6 V8 110.5(7) . . ?
O18 V6 V7 114.2(9) . . ?
O18 V6 O1 108.6(8) . 2_755 ?
O18 V6 O1 110.5(9) . . ?
O18 V6 O4 108.0(8) . . ?
O18 V6 O5 107.1(9) . . ?
V6 V8 V4 134.34(15) . . ?
V6 V8 V10 78.55(13) . . ?
V4 V8 V10 76.82(14) . . ?
O4 V8 V6 42.0(4) . . ?
O4 V8 V4 115.4(5) . . ?
O4 V8 V10 40.4(4) . . ?
O4 V8 O5 84.2(7) . . ?
O4 V8 O8 141.8(6) . . ?
O4 V8 O7 79.8(6) . . ?
O5 V8 V6 42.4(5) . . ?
O5 V8 V4 123.4(4) . . ?
O5 V8 V10 116.1(5) . . ?
O5 V8 O7 142.2(6) . . ?
O8 V8 V6 125.0(4) . . ?
O8 V8 V4 40.3(5) . . ?
O8 V8 V10 113.1(4) . . ?
O8 V8 O5 90.8(6) . . ?
O8 V8 O7 81.3(6) . . ?
O7 V8 V6 116.1(4) . . ?
O7 V8 V4 41.1(4) . . ?
O7 V8 V10 39.4(4) . . ?
O9 V8 V6 112.4(6) . . ?
O9 V8 V4 112.9(7) . . ?
O9 V8 V10 116.7(9) . . ?
O9 V8 O4 108.8(8) . . ?
O9 V8 O5 108.4(9) . . ?
O9 V8 O8 108.7(8) . . ?
O9 V8 O7 109.2(9) . . ?
V8 V4 V2 134.13(15) . . ?
V8 V4 V3 77.16(14) . . ?
V2 V4 V3 77.71(13) . . ?
O3 V4 V8 124.2(4) . . ?
O3 V4 V2 40.7(4) . . ?
O3 V4 V3 113.8(4) . . ?
O3 V4 O6 81.0(5) . . ?
O6 V4 V8 115.0(4) . . ?
O6 V4 V2 40.6(3) . . ?
O6 V4 V3 40.2(4) . . ?
O8 V4 V8 39.8(4) . . ?
O8 V4 V2 115.8(4) . . ?
O8 V4 V3 40.5(4) . . ?
O8 V4 O3 140.2(5) . . ?
O8 V4 O6 80.7(5) . . ?
O8 V4 O7 80.6(6) . . ?
O11 V4 V8 114.2(7) . . ?
O11 V4 V2 111.2(7) . . ?
O11 V4 V3 115.6(9) . . ?
O11 V4 O3 108.9(8) . . ?
O11 V4 O6 108.7(10) . . ?
O11 V4 O8 110.4(8) . . ?
O11 V4 O7 109.5(9) . . ?
O7 V4 V8 40.9(4) . . ?
O7 V4 V2 125.6(4) . . ?
O7 V4 V3 114.2(4) . . ?
O7 V4 O3 92.4(6) . . ?
O7 V4 O6 141.4(6) . . ?
V4 V2 V2 134.49(9) . 2_755 ?
V4 V2 V1 78.02(13) . . ?
V2 V2 V1 76.77(13) 2_755 . ?
O2 V2 V4 126.1(4) . . ?
O2 V2 V4 116.1(4) 2_755 . ?
O2 V2 V2 40.6(4) 2_755 2_755 ?
O2 V2 V2 41.5(4) . 2_755 ?
O2 V2 V1 39.9(4) 2_755 . ?
O2 V2 V1 114.7(4) . . ?
O2 V2 O2 82.1(5) . 2_755 ?
O2 V2 O3 141.6(6) . . ?
O3 V2 V4 41.4(4) . . ?
O3 V2 V2 114.1(4) . 2_755 ?
O3 V2 V1 39.6(4) . . ?
O3 V2 O2 79.5(5) . 2_755 ?
O6 V2 V4 41.9(4) . . ?
O6 V2 V2 124.6(5) . 2_755 ?
O6 V2 V1 115.4(4) . . ?
O6 V2 O2 91.8(6) . . ?
O6 V2 O2 142.4(6) . 2_755 ?
O6 V2 O3 83.0(6) . . ?
O14 V2 V4 111.1(7) . . ?
O14 V2 V2 113.7(7) . 2_755 ?
O14 V2 V1 114.9(6) . . ?
O14 V2 O2 108.5(7) . 2_755 ?
O14 V2 O2 109.2(7) . . ?
O14 V2 O3 108.5(7) . . ?
O14 V2 O6 108.5(8) . . ?
V4 V3 V5 139.86(13) . . ?
O6 V3 V4 41.6(4) . . ?
O6 V3 V5 123.4(5) . . ?
O6 V3 O8 81.7(6) . . ?
O6 V3 O19 88.2(6) . . ?
O8 V3 V4 40.1(5) . . ?
O8 V3 V5 126.8(5) . . ?
O13 V3 V4 125.1(4) . . ?
O13 V3 V5 41.2(4) . . ?
O13 V3 O6 148.2(5) . . ?
O13 V3 O8 91.5(6) . . ?
O13 V3 O19 80.8(5) . . ?
O12 V3 V4 110.0(9) . . ?
O12 V3 V5 110.1(9) . . ?
O12 V3 O6 105.1(10) . . ?
O12 V3 O8 105.5(8) . . ?
O12 V3 O13 106.6(9) . . ?
O12 V3 O19 107.5(8) . . ?
O19 V3 V4 123.1(4) . . ?
O19 V3 V5 39.7(5) . . ?
O19 V3 O8 147.0(5) . . ?
V5 V7 V6 140.70(13) . . ?
O1 V7 V6 41.2(4) 2_755 . ?
O1 V7 V5 126.3(4) 2_755 . ?
O1 V7 O13 149.3(5) 2_755 . ?
O5 V7 V6 41.5(5) . . ?
O5 V7 V5 125.1(4) . . ?
O5 V7 O1 82.7(6) . 2_755 ?
O5 V7 O13 87.5(5) . . ?
O13 V7 V6 122.9(3) . . ?
O13 V7 V5 42.5(3) . . ?
O16 V7 V6 124.4(4) 2_755 . ?
O16 V7 V5 41.8(4) 2_755 . ?
O16 V7 O1 89.7(6) 2_755 2_755 ?
O16 V7 O5 149.4(6) 2_755 . ?
O16 V7 O13 84.1(6) 2_755 . ?
O17 V7 V6 109.1(8) . . ?
O17 V7 V5 110.2(8) . . ?
O17 V7 O1 103.0(8) . 2_755 ?
O17 V7 O5 105.0(8) . . ?
O17 V7 O13 107.6(8) . . ?
O17 V7 O16 105.7(8) . 2_755 ?
V5 V1 V2 140.14(13) 2_755 . ?
O2 V1 V2 40.8(4) 2_755 . ?
O2 V1 V5 127.6(4) 2_755 2_755 ?
O2 V1 O10 148.9(5) 2_755 . ?
O2 V1 O19 90.2(6) 2_755 2_755 ?
O3 V1 V2 39.7(4) . . ?
O3 V1 V5 124.8(4) . 2_755 ?
O3 V1 O2 80.5(6) . 2_755 ?
O3 V1 O10 88.2(6) . . ?
O3 V1 O19 146.1(5) . 2_755 ?
O10 V1 V2 121.9(4) . . ?
O10 V1 V5 41.7(5) . 2_755 ?
O10 V1 O19 83.1(7) . 2_755 ?
O15 V1 V2 112.8(6) . . ?
O15 V1 V5 107.0(6) . 2_755 ?
O15 V1 O2 106.3(7) . 2_755 ?
O15 V1 O3 107.3(8) . . ?
O15 V1 O10 104.7(7) . . ?
O15 V1 O19 106.6(8) . 2_755 ?
O19 V1 V2 123.2(4) 2_755 . ?
O19 V1 V5 41.8(5) 2_755 2_755 ?
V7 V5 V3 77.56(12) . . ?
V1 V5 V3 78.94(14) 2_755 . ?
V1 V5 V7 127.54(11) 2_755 . ?
V10 V5 V3 127.79(11) 2_755 . ?
V10 V5 V7 79.08(14) 2_755 . ?
V10 V5 V1 79.58(12) 2_755 2_755 ?
O10 V5 V3 115.9(4) 2_755 . ?
O10 V5 V7 115.5(4) 2_755 . ?
O10 V5 V1 41.9(4) 2_755 2_755 ?
O10 V5 V10 41.3(4) 2_755 2_755 ?
O10 V5 O13 137.4(4) 2_755 . ?
O10 V5 O16 82.9(6) 2_755 2_755 ?
O10 V5 O19 84.0(6) 2_755 . ?
O13 V5 V3 39.6(4) . . ?
O13 V5 V7 41.9(4) . . ?
O13 V5 V1 114.6(3) . 2_755 ?
O13 V5 V10 116.5(4) . 2_755 ?
O16 V5 V3 114.5(4) 2_755 . ?
O16 V5 V7 41.1(4) 2_755 . ?
O16 V5 V1 116.6(4) 2_755 2_755 ?
O16 V5 V10 41.8(5) 2_755 2_755 ?
O16 V5 O13 82.8(6) 2_755 . ?
O19 V5 V3 39.7(4) . . ?
O19 V5 V7 112.7(4) . . ?
O19 V5 V1 42.5(4) . 2_755 ?
O19 V5 V10 116.4(4) . 2_755 ?
O19 V5 O13 79.2(6) . . ?
O19 V5 O16 136.2(5) . 2_755 ?
O20 V5 V3 118.0(8) . . ?
O20 V5 V7 118.3(9) . . ?
O20 V5 V1 114.1(9) . 2_755 ?
O20 V5 V10 114.2(8) . 2_755 ?
O20 V5 O10 109.0(8) . 2_755 ?
O20 V5 O13 113.6(7) . . ?
O20 V5 O16 111.4(10) . 2_755 ?
O20 V5 O19 112.4(10) . . ?
V5 V10 V8 140.66(13) 2_755 . ?
O4 V10 V8 38.7(4) . . ?
O4 V10 V5 127.5(5) . 2_755 ?
O10 V10 V8 123.9(4) . . ?
O10 V10 V5 41.8(5) . 2_755 ?
O10 V10 O4 148.8(5) . . ?
O10 V10 O7 91.1(7) . . ?
O10 V10 O16 84.3(6) . . ?
O7 V10 V8 39.8(4) . . ?
O7 V10 V5 128.0(4) . 2_755 ?
O7 V10 O4 78.5(6) . . ?
O7 V10 O16 149.4(5) . . ?
O16 V10 V8 122.3(4) . . ?
O16 V10 V5 42.8(5) . 2_755 ?
O16 V10 O4 89.9(6) . . ?
O21 V10 V8 113.3(8) . . ?
O21 V10 V5 106.0(8) . 2_755 ?
O21 V10 O4 107.0(8) . . ?
O21 V10 O10 104.2(8) . . ?
O21 V10 O7 106.5(8) . . ?
O21 V10 O16 104.0(8) . . ?
N1 Cu11 N2 84.9(14) . . ?
N8 Cu11 N1 174(2) . . ?
N8 Cu11 N2 100.8(17) . . ?
N7 Cu11 N1 85.6(18) . . ?
N7 Cu11 N2 169.6(17) . . ?
N7 Cu11 N8 88.6(17) . . ?
N3 Cu12 N5 176.8(17) . . ?
N3 Cu12 N4 79.9(13) . . ?
N3 Cu12 N6 99.7(18) . . ?
N4 Cu12 N5 103.1(16) . . ?
N6 Cu12 N5 77.3(14) . . ?
N6 Cu12 N4 178.1(12) . . ?
V6 O1 V6 99.6(6) . 2_755 ?
V6 O1 V7 144.1(8) . 2_755 ?
V7 O1 V6 97.8(7) 2_755 2_755 ?
V2 O2 V2 97.9(5) . 2_755 ?
V2 O2 V1 143.7(8) . 2_755 ?
V1 O2 V2 99.2(7) 2_755 2_755 ?
V2 O3 V4 97.9(6) . . ?
V1 O3 V4 146.3(8) . . ?
V1 O3 V2 100.7(6) . . ?
V6 O4 V10 142.9(8) . . ?
V8 O4 V6 97.7(6) . . ?
V8 O4 V10 100.8(6) . . ?
V8 O5 V6 96.5(7) . . ?
V8 O5 V7 147.5(7) . . ?
V7 O5 V6 97.4(6) . . ?
V2 O6 V4 97.5(6) . . ?
V3 O6 V4 98.2(6) . . ?
V3 O6 V2 147.1(9) . . ?
V8 O8 V4 99.8(6) . . ?
V8 O8 V3 144.8(8) . . ?
V4 O8 V3 99.4(7) . . ?
V5 O10 V1 96.4(7) 2_755 . ?
V10 O10 V1 146.5(7) . . ?
V10 O10 V5 97.0(6) . 2_755 ?
V3 O13 V7 144.2(6) . . ?
V3 O13 V5 99.2(5) . . ?
V7 O13 V5 95.7(6) . . ?
V8 O7 V4 98.0(6) . . ?
V10 O7 V8 100.7(6) . . ?
V10 O7 V4 142.9(8) . . ?
V7 O16 V5 97.1(7) 2_755 2_755 ?
V10 O16 V7 145.7(7) . 2_755 ?
V10 O16 V5 95.4(7) . 2_755 ?
V3 O19 V1 146.6(7) . 2_755 ?
V3 O19 V5 100.6(7) . . ?
V5 O19 V1 95.8(7) . 2_755 ?
C2 N1 Cu11 104(2) . . ?
C4 N2 Cu11 103.7(18) . . ?
C10 C5 N8 115(3) . . ?
C5 C10 N7 111(3) . . ?
C4 C2 N1 111(3) . . ?
N2 C4 C2 112(3) . . ?
C5 N8 Cu11 102(2) . . ?
C10 N7 Cu11 106(2) . . ?
C1 N3 Cu12 107.6(18) . . ?
C20 N5 Cu12 105(2) . . ?
C17 N4 Cu12 101.3(19) . . ?
C9 N6 Cu12 107.4(19) . . ?
C20 C9 N6 97(3) . . ?
C17 C1 N3 103(2) . . ?
C1 C17 N4 100(3) . . ?
C9 C20 N5 97(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
V6 V8 O4 V10 147.7(9) . . . . ?
V6 V8 O8 V4 -119.6(5) . . . . ?
V6 V8 O8 V3 2.6(15) . . . . ?
V8 V10 O10 V1 -17.5(18) . . . . ?
V8 V10 O10 V5 -130.3(4) . . . 2_755 ?
V4 V8 O4 V6 -128.9(4) . . . . ?
V4 V8 O4 V10 18.7(7) . . . . ?
V4 V8 O8 V3 122.2(14) . . . . ?
V5 V10 O10 V1 112.8(17) 2_755 . . . ?
V10 V8 O4 V6 -147.7(9) . . . . ?
V10 V8 O8 V4 -27.6(6) . . . . ?
V10 V8 O8 V3 94.6(13) . . . . ?
Cu11 N1 C2 C4 39(4) . . . . ?
Cu11 N2 C4 C2 41(4) . . . . ?
Cu12 N3 C1 C17 -50(3) . . . . ?
Cu12 N5 C20 C9 59(3) . . . . ?
Cu12 N4 C17 C1 -61(3) . . . . ?
Cu12 N6 C9 C20 61(3) . . . . ?
O4 V8 O8 V4 -64.9(11) . . . . ?
O4 V8 O8 V3 57.3(18) . . . . ?
O4 V10 O10 V1 28(2) . . . . ?
O4 V10 O10 V5 -85.2(13) . . . 2_755 ?
O5 V8 O4 V6 -4.6(6) . . . . ?
O5 V8 O4 V10 143.1(6) . . . . ?
O5 V8 O8 V4 -146.6(6) . . . . ?
O5 V8 O8 V3 -24.4(13) . . . . ?
O8 V8 O4 V6 -88.5(10) . . . . ?
O8 V8 O4 V10 59.2(11) . . . . ?
O7 V8 O4 V6 -150.1(6) . . . . ?
O7 V8 O4 V10 -2.4(6) . . . . ?
O7 V8 O8 V4 -3.7(5) . . . . ?
O7 V8 O8 V3 118.4(12) . . . . ?
O7 V10 O10 V1 -41.7(16) . . . . ?
O7 V10 O10 V5 -154.5(5) . . . 2_755 ?
O9 V8 O4 V6 102.9(9) . . . . ?
O9 V8 O4 V10 -109.4(9) . . . . ?
O9 V8 O8 V4 103.7(9) . . . . ?
O9 V8 O8 V3 -134.1(14) . . . . ?
O16 V10 O10 V1 108.0(16) . . . . ?
O16 V10 O10 V5 -4.8(4) . . . 2_755 ?
O21 V10 O10 V1 -149.0(16) . . . . ?
O21 V10 O10 V5 98.2(8) . . . 2_755 ?
N1 C2 C4 N2 -57(5) . . . . ?
C5 C10 N7 Cu11 -32(4) . . . . ?
C10 C5 N8 Cu11 -37(4) . . . . ?
N8 C5 C10 N7 49(5) . . . . ?
N3 C1 C17 N4 74(3) . . . . ?
N6 C9 C20 N5 -77(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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.578(3)
2 0.422(3)

_twin_special_details            
;
Component 2 rotated by 89.6580° 
around [0.00 1.00 -0.00] (reciprocal) or [-0.00 1.00 0.00] (direct)
;
####################################################################### 
# 
# 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_niv-1-2_100k_02_tp_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2489246'
loop_
_audit_author_name
_audit_author_address
'Emilie Skytte Vosegaard'
;Aarhus University
Denmark
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_niv-1-2_100k_02_tp_twin1_hklf4 
;
PROBLEM: Unit-Cell Contains Solvent Accessible VOIDS .LE.        526 Ang**3
RESPONSE: Due to poor crystal quality and high solvent mobility in the voids, it is very likely that not all solvent molecules are properly detected and localized in the structure.
;
# Added during the CSD deposition process: Thursday 19 March 2026 07:35 PM
# end Validation Reply Form

_audit_creation_date             2026-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O42 V18, 4(C6 N6 Ni), Cl, 13.25(O)'
_chemical_formula_sum            'C24 Cl N24 Ni4 O55.26 V18'
_chemical_formula_weight         2695.81
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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      tetragonal
_space_group_IT_number           138
_space_group_name_H-M_alt        'P 42/n c m'
_space_group_name_Hall           '-P 4ac 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z'
'y, x, z'

_cell_length_a                   24.6487(10)
_cell_length_b                   24.6487(10)
_cell_length_c                   16.6483(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10114.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4982
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      25.4950
_cell_measurement_theta_min      2.3320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5188
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  16.00   1.00  360.00    --  -11.67  58.00 -86.00   27
  2  ω    -22.00  16.00   1.00  360.00    --   12.07  96.00 143.00   38
  3  ω    -97.00 -43.00   1.00  360.00    --  -11.67-178.00  90.00   54
  4  ω     23.00  53.00   1.00  360.00    --  -11.67  19.00 120.00   30
  5  ω    -90.00 -43.00   1.00  360.00    --  -11.67-178.00 -60.00   47
  6  ω    -80.00 -42.00   1.00  360.00    --  -11.67-178.00-120.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12157
_reflns_number_total             19047
_reflns_special_details          
;
 _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 1.171.43.107a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         19047
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.024
_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)+(0.1179P)²+94.1205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2722
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.499(3)
 0.501(3)
2. Restrained distances
 N00T-C013 = N00V-C012 = N00Q-C00W = N00S-C00U = N00O-C00Z = N00R-C00X
 1.5 with sigma of 0.02
 Ni00-N00O = Ni00-N00Q = Ni00-N00R = Ni00-N00S = Ni00-N00T = Ni00-N00V
 2.1 with sigma of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
V01 V 0.64634(8) 0.49861(8) 0.52334(13) 0.0270(5) Uani 1 1 d . . . . .
V02 V 0.61141(8) 0.38859(8) 0.500000 0.0305(7) Uani 1 2 d S T P . .
V03 V 0.58381(9) 0.58381(9) 0.37020(19) 0.0303(7) Uani 1 2 d S T P . .
V04 V 0.58468(8) 0.43760(8) 0.34625(12) 0.0271(5) Uani 1 1 d . . . . .
V05 V 0.43874(9) 0.43874(9) 0.32321(19) 0.0312(7) Uani 1 2 d S T P . .
V06 V 0.60942(9) 0.60942(9) 0.5304(2) 0.0383(8) Uani 1 2 d S T P . .
V1 V 0.51444(12) 0.51444(12) 0.2695(2) 0.0444(9) Uani 1 2 d S T P . .
Ni00 Ni 0.49093(14) 0.27118(11) 0.19912(19) 0.0959(11) Uani 1 1 d D . . . .
Cl09 Cl 0.500000 0.500000 0.500000 0.0383(14) Uani 1 4 d S T P . .
O00A O 0.6312(3) 0.5572(3) 0.4518(5) 0.0270(19) Uani 1 1 d . . . . .
O00B O 0.6325(3) 0.4505(3) 0.4351(5) 0.0264(18) Uani 1 1 d . . . . .
O00C O 0.6203(3) 0.4401(3) 0.5866(5) 0.0275(18) Uani 1 1 d . . . . .
O00D O 0.3795(3) 0.4519(3) 0.3977(5) 0.0287(19) Uani 1 1 d . . . . .
O00E O 0.5847(3) 0.5131(3) 0.3232(5) 0.0279(18) Uani 1 1 d . . . . .
O00F O 0.5138(3) 0.4393(3) 0.3004(5) 0.0296(19) Uani 1 1 d . . . . .
O00G O 0.7113(3) 0.4981(4) 0.5348(6) 0.038(2) Uani 1 1 d . . . . .
O00H O 0.6227(4) 0.4097(4) 0.2794(6) 0.046(2) Uani 1 1 d . . . . .
O00I O 0.6574(3) 0.3426(3) 0.500000 0.037(3) Uani 1 2 d S T P . .
O00J O 0.6208(4) 0.6208(4) 0.3140(9) 0.046(4) Uani 1 2 d S T P . .
O00K O 0.4106(4) 0.4106(4) 0.2456(9) 0.047(4) Uani 1 2 d S T P . .
O00L O 0.6556(4) 0.6556(4) 0.5436(10) 0.056(4) Uani 1 2 d S T P . .
O00M O 0.5213(6) 0.5213(6) 0.1714(9) 0.067(5) Uani 1 2 d S T P . .
N00O N 0.5579(7) 0.2480(7) 0.1252(11) 0.089(6) Uani 1 1 d D . . . .
N00Q N 0.4275(8) 0.2888(7) 0.2802(12) 0.104(7) Uani 1 1 d D . . . .
N00R N 0.5540(9) 0.2937(8) 0.2794(12) 0.119(8) Uani 1 1 d D . . . .
N00S N 0.4849(7) 0.1942(6) 0.2544(13) 0.094(6) Uani 1 1 d D . . . .
N00T N 0.4309(9) 0.2527(11) 0.1103(13) 0.147(12) Uani 1 1 d D . . . .
C00U C 0.4500(9) 0.1975(8) 0.3270(16) 0.092(7) Uani 1 1 d D . . . .
N00V N 0.4895(14) 0.3491(9) 0.1440(18) 0.163(14) Uani 1 1 d D . . . .
C00W C 0.4050(11) 0.2359(9) 0.3122(17) 0.110(9) Uani 1 1 d D . . . .
C00X C 0.6065(12) 0.2733(14) 0.2480(17) 0.136(12) Uani 1 1 d D . . . .
C00Z C 0.6073(11) 0.2742(12) 0.1583(18) 0.126(11) Uani 1 1 d D . . . .
C012 C 0.462(2) 0.345(2) 0.064(3) 0.24(4) Uani 1 1 d D . . . .
C013 C 0.417(2) 0.306(2) 0.068(3) 0.21(3) Uani 1 1 d D . . . .
O1 O 0.6707(6) 0.2328(5) 0.4468(8) 0.076(4) Uani 1 1 d . . . . .
O3 O 0.5751(10) 0.4366(11) 0.0824(14) 0.170(10) Uani 1 1 d . . . . .
O4 O 0.5797(11) 0.1785(14) 0.402(2) 0.237(17) Uani 1 1 d . . . . .
O2 O 0.750000 0.250000 0.3307(15) 0.077(13) Uani 0.62(5) 2 d S T . . .


_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
V01 V02 2.872(2) . ?
V01 V06 2.881(2) . ?
V01 O00A 1.907(8) . ?
V01 O00B 1.919(8) . ?
V01 O00C 1.898(8) . ?
V01 O00D 1.904(8) 9_666 ?
V01 O00G 1.612(8) . ?
V02 V04 2.906(3) 8_666 ?
V02 V04 2.906(3) . ?
V02 O00B 1.940(8) 8_666 ?
V02 O00B 1.940(8) . ?
V02 O00C 1.933(8) 8_666 ?
V02 O00C 1.933(8) . ?
V02 O00I 1.605(12) . ?
V03 V06 2.812(5) . ?
V03 V1 2.943(5) . ?
V03 O00A 1.909(8) 16 ?
V03 O00A 1.909(8) . ?
V03 O00E 1.911(8) 16 ?
V03 O00E 1.911(8) . ?
V03 O00J 1.592(13) . ?
V04 V1 2.867(3) . ?
V04 O00B 1.918(8) . ?
V04 O00C 1.913(9) 8_666 ?
V04 O00E 1.900(8) . ?
V04 O00F 1.907(8) . ?
V04 O00H 1.609(9) . ?
V05 V06 2.960(5) 9_666 ?
V05 V1 2.786(5) . ?
V05 O00D 1.942(8) 16 ?
V05 O00D 1.942(8) . ?
V05 O00F 1.890(9) . ?
V05 O00F 1.890(9) 16 ?
V05 O00K 1.623(13) . ?
V06 O00A 1.913(8) 16 ?
V06 O00A 1.913(8) . ?
V06 O00D 1.947(8) 8_666 ?
V06 O00D 1.947(8) 9_666 ?
V06 O00L 1.623(14) . ?
V1 O00E 1.949(9) 16 ?
V1 O00E 1.949(9) . ?
V1 O00F 1.921(9) 16 ?
V1 O00F 1.921(9) . ?
V1 O00M 1.651(16) . ?
Ni00 N00O 2.138(16) . ?
Ni00 N00Q 2.112(18) . ?
Ni00 N00R 2.124(19) . ?
Ni00 N00S 2.113(18) . ?
Ni00 N00T 2.14(2) . ?
Ni00 N00V 2.13(2) . ?
N00O C00Z 1.48(2) . ?
N00Q C00W 1.51(3) . ?
N00R C00X 1.48(3) . ?
N00S C00U 1.49(2) . ?
N00T C013 1.53(3) . ?
C00U C00W 1.48(3) . ?
N00V C012 1.50(4) . ?
C00X C00Z 1.49(4) . ?
C012 C013 1.48(7) . ?

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
V02 V01 V06 143.71(10) . . ?
O00A V01 V02 124.9(3) . . ?
O00A V01 V06 41.1(3) . . ?
O00A V01 O00B 87.4(3) . . ?
O00B V01 V02 42.2(2) . . ?
O00B V01 V06 124.1(3) . . ?
O00C V01 V02 41.9(2) . . ?
O00C V01 V06 126.2(3) . . ?
O00C V01 O00A 148.8(3) . . ?
O00C V01 O00B 83.9(3) . . ?
O00C V01 O00D 89.5(4) . 9_666 ?
O00D V01 V02 126.8(3) 9_666 . ?
O00D V01 V06 42.1(3) 9_666 . ?
O00D V01 O00A 83.1(4) 9_666 . ?
O00D V01 O00B 150.0(3) 9_666 . ?
O00G V01 V02 107.8(3) . . ?
O00G V01 V06 108.5(3) . . ?
O00G V01 O00A 105.9(4) . . ?
O00G V01 O00B 105.2(4) . . ?
O00G V01 O00C 105.3(4) . . ?
O00G V01 O00D 104.8(4) . 9_666 ?
V01 V02 V01 125.77(13) . 8_666 ?
V01 V02 V04 78.15(7) 8_666 8_666 ?
V01 V02 V04 77.95(7) . 8_666 ?
V01 V02 V04 78.15(7) . . ?
V01 V02 V04 77.96(7) 8_666 . ?
V04 V02 V04 125.97(12) 8_666 . ?
O00B V02 V01 114.4(2) . 8_666 ?
O00B V02 V01 41.6(2) . . ?
O00B V02 V01 41.6(2) 8_666 8_666 ?
O00B V02 V01 114.4(2) 8_666 . ?
O00B V02 V04 40.8(2) . . ?
O00B V02 V04 115.1(2) . 8_666 ?
O00B V02 V04 40.8(2) 8_666 8_666 ?
O00B V02 V04 115.1(2) 8_666 . ?
O00B V02 O00B 137.0(5) . 8_666 ?
O00C V02 V01 113.9(3) . 8_666 ?
O00C V02 V01 113.9(3) 8_666 . ?
O00C V02 V01 41.0(2) 8_666 8_666 ?
O00C V02 V01 41.0(2) . . ?
O00C V02 V04 40.7(2) 8_666 . ?
O00C V02 V04 40.7(2) . 8_666 ?
O00C V02 V04 114.2(3) 8_666 8_666 ?
O00C V02 V04 114.2(3) . . ?
O00C V02 O00B 82.5(4) . . ?
O00C V02 O00B 81.3(3) 8_666 . ?
O00C V02 O00B 81.3(3) . 8_666 ?
O00C V02 O00B 82.5(4) 8_666 8_666 ?
O00C V02 O00C 134.8(5) . 8_666 ?
O00I V02 V01 117.11(6) . 8_666 ?
O00I V02 V01 117.11(6) . . ?
O00I V02 V04 117.02(6) . 8_666 ?
O00I V02 V04 117.02(6) . . ?
O00I V02 O00B 111.5(2) . . ?
O00I V02 O00B 111.5(2) . 8_666 ?
O00I V02 O00C 112.6(2) . 8_666 ?
O00I V02 O00C 112.6(2) . . ?
V06 V03 V1 143.25(14) . . ?
O00A V03 V06 42.7(2) 16 . ?
O00A V03 V06 42.7(2) . . ?
O00A V03 V1 124.2(2) . . ?
O00A V03 V1 124.2(2) 16 . ?
O00A V03 O00A 85.1(5) . 16 ?
O00A V03 O00E 148.6(4) . 16 ?
O00A V03 O00E 88.3(3) 16 16 ?
O00A V03 O00E 88.3(3) . . ?
O00A V03 O00E 148.6(4) 16 . ?
O00E V03 V06 126.2(3) 16 . ?
O00E V03 V06 126.2(3) . . ?
O00E V03 V1 40.8(2) 16 . ?
O00E V03 V1 40.8(3) . . ?
O00E V03 O00E 81.5(5) . 16 ?
O00J V03 V06 107.5(6) . . ?
O00J V03 V1 109.3(6) . . ?
O00J V03 O00A 105.4(5) . 16 ?
O00J V03 O00A 105.4(5) . . ?
O00J V03 O00E 106.0(5) . . ?
O00J V03 O00E 106.0(5) . 16 ?
V1 V04 V02 143.54(11) . . ?
O00B V04 V02 41.4(2) . . ?
O00B V04 V1 127.3(3) . . ?
O00C V04 V02 41.2(2) 8_666 . ?
O00C V04 V1 124.1(3) 8_666 . ?
O00C V04 O00B 82.4(3) 8_666 . ?
O00E V04 V02 125.8(3) . . ?
O00E V04 V1 42.5(3) . . ?
O00E V04 O00B 89.7(4) . . ?
O00E V04 O00C 148.1(3) . 8_666 ?
O00E V04 O00F 84.1(4) . . ?
O00F V04 V02 124.8(3) . . ?
O00F V04 V1 41.7(3) . . ?
O00F V04 O00B 150.3(3) . . ?
O00F V04 O00C 87.7(4) . 8_666 ?
O00H V04 V02 107.4(4) . . ?
O00H V04 V1 109.0(4) . . ?
O00H V04 O00B 104.3(4) . . ?
O00H V04 O00C 105.7(4) . 8_666 ?
O00H V04 O00E 106.2(4) . . ?
O00H V04 O00F 105.4(5) . . ?
V1 V05 V06 143.29(15) . 9_666 ?
O00D V05 V06 40.5(2) . 9_666 ?
O00D V05 V06 40.5(2) 16 9_666 ?
O00D V05 V1 126.6(3) 16 . ?
O00D V05 V1 126.6(3) . . ?
O00D V05 O00D 81.0(5) . 16 ?
O00F V05 V06 124.2(3) 16 9_666 ?
O00F V05 V06 124.2(3) . 9_666 ?
O00F V05 V1 43.5(3) . . ?
O00F V05 V1 43.5(3) 16 . ?
O00F V05 O00D 88.4(4) . 16 ?
O00F V05 O00D 149.7(4) 16 16 ?
O00F V05 O00D 88.4(4) 16 . ?
O00F V05 O00D 149.7(4) . . ?
O00F V05 O00F 86.8(5) . 16 ?
O00K V05 V06 108.2(6) . 9_666 ?
O00K V05 V1 108.5(6) . . ?
O00K V05 O00D 104.9(5) . . ?
O00K V05 O00D 104.9(5) . 16 ?
O00K V05 O00F 105.2(5) . 16 ?
O00K V05 O00F 105.2(5) . . ?
V01 V06 V01 126.66(13) 16 . ?
V01 V06 V05 77.29(9) . 9_666 ?
V01 V06 V05 77.29(9) 16 9_666 ?
V03 V06 V01 79.60(8) . 16 ?
V03 V06 V01 79.60(8) . . ?
V03 V06 V05 126.93(14) . 9_666 ?
O00A V06 V01 116.8(3) 16 . ?
O00A V06 V01 116.8(3) . 16 ?
O00A V06 V01 41.0(2) . . ?
O00A V06 V01 41.0(2) 16 16 ?
O00A V06 V03 42.6(2) 16 . ?
O00A V06 V03 42.6(2) . . ?
O00A V06 V05 113.9(3) 16 9_666 ?
O00A V06 V05 113.9(3) . 9_666 ?
O00A V06 O00A 84.9(5) 16 . ?
O00A V06 O00D 137.1(4) . 8_666 ?
O00A V06 O00D 137.1(4) 16 9_666 ?
O00A V06 O00D 81.9(3) . 9_666 ?
O00A V06 O00D 81.9(3) 16 8_666 ?
O00D V06 V01 113.8(3) 9_666 16 ?
O00D V06 V01 113.8(3) 8_666 . ?
O00D V06 V01 41.0(2) 8_666 16 ?
O00D V06 V01 41.0(2) 9_666 . ?
O00D V06 V03 116.1(3) 9_666 . ?
O00D V06 V03 116.1(3) 8_666 . ?
O00D V06 V05 40.4(2) 8_666 9_666 ?
O00D V06 V05 40.4(2) 9_666 9_666 ?
O00D V06 O00D 80.7(5) 8_666 9_666 ?
O00L V06 V01 116.64(7) . 16 ?
O00L V06 V01 116.64(7) . . ?
O00L V06 V03 116.3(6) . . ?
O00L V06 V05 116.8(6) . 9_666 ?
O00L V06 O00A 111.6(5) . . ?
O00L V06 O00A 111.6(5) . 16 ?
O00L V06 O00D 111.2(5) . 8_666 ?
O00L V06 O00D 111.2(5) . 9_666 ?
V04 V1 V03 77.22(9) . . ?
V04 V1 V03 77.22(9) 16 . ?
V04 V1 V04 126.80(15) . 16 ?
V05 V1 V03 126.52(15) . . ?
V05 V1 V04 79.56(9) . 16 ?
V05 V1 V04 79.56(9) . . ?
O00E V1 V03 39.8(2) . . ?
O00E V1 V03 39.8(2) 16 . ?
O00E V1 V04 113.1(3) 16 . ?
O00E V1 V04 113.1(3) . 16 ?
O00E V1 V04 41.2(2) 16 16 ?
O00E V1 V04 41.2(2) . . ?
O00E V1 V05 115.8(3) 16 . ?
O00E V1 V05 115.8(3) . . ?
O00E V1 O00E 79.6(5) . 16 ?
O00F V1 V03 114.3(3) . . ?
O00F V1 V03 114.3(3) 16 . ?
O00F V1 V04 117.2(3) 16 . ?
O00F V1 V04 41.3(2) . . ?
O00F V1 V04 117.2(3) . 16 ?
O00F V1 V04 41.3(2) 16 16 ?
O00F V1 V05 42.6(3) 16 . ?
O00F V1 V05 42.6(3) . . ?
O00F V1 O00E 82.4(3) . . ?
O00F V1 O00E 137.1(4) . 16 ?
O00F V1 O00E 137.1(4) 16 . ?
O00F V1 O00E 82.4(3) 16 16 ?
O00F V1 O00F 85.0(5) . 16 ?
O00M V1 V03 116.4(7) . . ?
O00M V1 V04 116.55(8) . 16 ?
O00M V1 V04 116.55(8) . . ?
O00M V1 V05 117.1(7) . . ?
O00M V1 O00E 111.4(6) . 16 ?
O00M V1 O00E 111.4(6) . . ?
O00M V1 O00F 111.4(6) . 16 ?
O00M V1 O00F 111.4(6) . . ?
N00O Ni00 N00T 94.6(7) . . ?
N00Q Ni00 N00O 174.6(8) . . ?
N00Q Ni00 N00R 94.9(9) . . ?
N00Q Ni00 N00S 81.6(7) . . ?
N00Q Ni00 N00T 88.5(8) . . ?
N00Q Ni00 N00V 94.5(8) . . ?
N00R Ni00 N00O 82.3(8) . . ?
N00R Ni00 N00T 174.9(11) . . ?
N00R Ni00 N00V 92.7(13) . . ?
N00S Ni00 N00O 93.7(8) . . ?
N00S Ni00 N00R 90.7(8) . . ?
N00S Ni00 N00T 93.6(10) . . ?
N00S Ni00 N00V 175.0(11) . . ?
N00V Ni00 N00O 90.4(8) . . ?
N00V Ni00 N00T 83.2(13) . . ?
V01 O00A V03 145.5(4) . . ?
V01 O00A V06 97.9(4) . . ?
V03 O00A V06 94.8(3) . . ?
V01 O00B V02 96.2(4) . . ?
V04 O00B V01 143.3(4) . . ?
V04 O00B V02 97.8(4) . . ?
V01 O00C V02 97.1(4) . . ?
V01 O00C V04 145.0(4) . 8_666 ?
V04 O00C V02 98.2(4) 8_666 . ?
V01 O00D V05 143.0(5) 9_666 . ?
V01 O00D V06 96.9(4) 9_666 9_666 ?
V05 O00D V06 99.1(3) . 9_666 ?
V03 O00E V1 99.4(4) . . ?
V04 O00E V03 144.1(5) . . ?
V04 O00E V1 96.3(4) . . ?
V04 O00F V1 97.0(4) . . ?
V05 O00F V04 144.7(5) . . ?
V05 O00F V1 94.0(4) . . ?
C00Z N00O Ni00 107.7(13) . . ?
C00W N00Q Ni00 108.7(12) . . ?
C00X N00R Ni00 109.1(13) . . ?
C00U N00S Ni00 110.2(12) . . ?
C013 N00T Ni00 107(3) . . ?
C00W C00U N00S 109(2) . . ?
C012 N00V Ni00 109(3) . . ?
C00U C00W N00Q 110(2) . . ?
N00R C00X C00Z 111(3) . . ?
N00O C00Z C00X 111(2) . . ?
C013 C012 N00V 110(5) . . ?
C012 C013 N00T 114(4) . . ?

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
V02 V01 O00C V04 -115.3(9) . . . 8_666 ?
V02 V04 O00E V03 -17.3(9) . . . . ?
V02 V04 O00E V1 -132.9(2) . . . . ?
V06 V01 O00C V02 132.8(2) . . . . ?
V06 V01 O00C V04 17.5(9) . . . 8_666 ?
V06 V05 O00F V04 -25.8(10) 9_666 . . . ?
V06 V05 O00F V1 -133.8(2) 9_666 . . . ?
V1 V04 O00E V03 115.6(9) . . . . ?
V1 V05 O00F V04 108.0(9) . . . . ?
Ni00 N00O C00Z C00X 39(3) . . . . ?
Ni00 N00Q C00W C00U 40(2) . . . . ?
Ni00 N00R C00X C00Z 34(3) . . . . ?
Ni00 N00S C00U C00W 36.6(18) . . . . ?
Ni00 N00T C013 C012 31(4) . . . . ?
Ni00 N00V C012 C013 36(5) . . . . ?
O00A V01 O00C V02 79.2(7) . . . . ?
O00A V01 O00C V04 -36.2(12) . . . 8_666 ?
O00B V01 O00C V02 4.3(3) . . . . ?
O00B V01 O00C V04 -111.0(8) . . . 8_666 ?
O00B V04 O00E V03 -39.0(8) . . . . ?
O00B V04 O00E V1 -154.6(4) . . . . ?
O00C V04 O00E V03 36.1(12) 8_666 . . . ?
O00C V04 O00E V1 -79.6(7) 8_666 . . . ?
O00D V01 O00C V02 155.0(4) 9_666 . . . ?
O00D V01 O00C V04 39.6(8) 9_666 . . 8_666 ?
O00D V05 O00F V04 23.0(13) . . . . ?
O00D V05 O00F V04 -45.9(8) 16 . . . ?
O00D V05 O00F V1 -85.0(8) . . . . ?
O00D V05 O00F V1 -153.9(4) 16 . . . ?
O00F V04 O00E V03 111.9(8) . . . . ?
O00F V04 O00E V1 -3.7(4) . . . . ?
O00F V05 O00F V04 104.2(8) 16 . . . ?
O00F V05 O00F V1 -3.8(5) 16 . . . ?
O00G V01 O00C V02 -99.8(5) . . . . ?
O00G V01 O00C V04 144.9(8) . . . 8_666 ?
O00H V04 O00E V03 -143.8(8) . . . . ?
O00H V04 O00E V1 100.6(5) . . . . ?
O00K V05 O00F V04 -150.9(9) . . . . ?
O00K V05 O00F V1 101.0(5) . . . . ?
N00R C00X C00Z N00O -50(3) . . . . ?
N00S C00U C00W N00Q -51(2) . . . . ?
N00V C012 C013 N00T -46(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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.499(3)
2 0.501(3)

_twin_special_details            
;
Component 2 rotated by 87.8585° 
around [0.71 0.70 0.00] (reciprocal) or [0.71 0.70 -0.00] (direct)
;
####################################################################### 
# 
# 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_znv-1-2_res08
_database_code_depnum_ccdc_archive 'CCDC 2489247'
loop_
_audit_author_name
_audit_author_address
'Emilie Skytte Vosegaard'
;Aarhus University
Denmark
;
_audit_update_record             
;
2026-03-19 deposited with the CCDC.	2026-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_znv-1-2_res08       
;
PROBLEM: Short Inter D-H..H-D       H2       ..H01E     .       1.72 Ang.
RESPONSE:  A short H..H distance has been detected between water-H and en-H. This is most likely due to unreliable H-localization in the solvent water molecules.
;
# Added during the CSD deposition process: Thursday 19 March 2026 07:22 PM
# end Validation Reply Form

_audit_creation_date             2026-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C6 H25 N6 Zn), O36 V15, Cl, 5.626(H2 O), C2 H10 N2'
_chemical_formula_sum            'C14 H71.25 Cl N14 O41.63 V15 Zn2'
_chemical_formula_weight         2032.41
_chemical_melting_point          ?
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'
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'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.3104(3)
_cell_length_b                   21.9677(3)
_cell_length_c                   23.8601(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11694.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5380
_cell_measurement_theta_min      2.5100
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             8066
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 0 0.0456
5 -1 0 0.0456
-1 -5 0 0.0415
1 5 0 0.0415
0 0 1 0.0780
0 0 -1 0.0780

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78639
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.146
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   1.00   30.00    --   -2.27  24.00-152.00   25
  2  ω    -72.00 -46.00   1.00   30.00    --    2.66 -57.00   0.00   26
  3  ω    -42.00  22.00   1.00   30.00    --    2.66 -57.00   0.00   64
  4  ω    -24.00  28.00   1.00   30.00    --    2.66  77.00-180.00   52
  5  ω    -16.00   9.00   1.00   30.00    --    2.66 100.00   3.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10501
_reflns_number_total             11948
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.702
_refine_diff_density_min         -1.900
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.043
_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)+(0.0491P)²+57.5071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N01M-C3A \\sim N01M-C3B
 with sigma of 0.02
 N01T-C1 \\sim N01T-C1A
 with sigma of 0.02
 C1-C3A \\sim C1A-C3B
 with sigma of 0.02
 N01M-C1 \\sim N01M-C1A
 with sigma of 0.04
 N01T-C3A \\sim N01T-C3B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1 \\sim C3B \\sim C3A \\sim C1A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
4. Others
 Sof(O02E)=Sof(H4)=Sof(HI)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=1-FVAR(2)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=FVAR(2)
5.a Free rotating group:
 O01J(H01Z,H), O01K(H01,HA), O01R(H1,HB), O01S(H2,HC), O01Y(H3,HF), O02E(H4,HI)
5.b Secondary CH2 refined with riding coordinates:
 N01L(H01A,H01B), N01M(H01C,H01D), N01N(H01L,H01M), N01O(H01N,H01O), N01Q(H01P,
 H01Q), N01T(H01H,H01I), N01U(H01R,H01S), N01V(H01J,H01K), N01Z(H01W,H01X),
 C020(H02A,H02B), C022(H02C,H02D), C023(H02K,H02L), N024(H02E,H02F), C025(H02G,
 H02H), C026(H02M,H02N), C027(H02O,H02P), C028(H02Q,H02R), C029(H02S,H02T),
 C02A(H02U,H02V), C02B(H02I,H02J), C02C(H02Z,HG), C02D(H02,HH), C1(H1A,H1B),
 C3A(H3AA,H3AB), C1A(H1AA,H1AB), C3B(H3BA,H3BB)
5.c Idealised Me refined as rotating group:
 N01P(H01E,H01F,H01G), N01W(H01Y,HD,HE), N01X(H01T,H01U,H01V), N021(H02W,H02X,
 H02Y)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Zn01 Zn 0.52761(2) -0.10555(2) 0.64571(2) 0.01772(11) Uani 1 1 d . . . . .
Zn02 Zn 0.57960(2) 0.56062(2) 0.61913(2) 0.02239(12) Uani 1 1 d . . . . .
V003 V 0.71077(3) 0.12575(3) 0.60231(2) 0.00744(12) Uani 1 1 d . . . . .
V004 V 0.70354(3) 0.37383(3) 0.60202(3) 0.00797(13) Uani 1 1 d . . . . .
V005 V 0.56840(3) 0.36969(3) 0.68214(2) 0.00787(13) Uani 1 1 d . . . . .
V006 V 0.56746(3) 0.11830(3) 0.53457(2) 0.00853(13) Uani 1 1 d . . . . .
V007 V 0.56018(3) 0.36781(3) 0.53098(2) 0.00832(13) Uani 1 1 d . . . . .
V008 V 0.57612(3) 0.12063(3) 0.68375(2) 0.00828(13) Uani 1 1 d . . . . .
V009 V 0.76204(3) 0.25115(3) 0.59778(3) 0.00878(13) Uani 1 1 d . . . . .
V00A V 0.68135(3) 0.17351(3) 0.48848(3) 0.01000(13) Uani 1 1 d . . . . .
V00B V 0.48299(3) 0.15843(3) 0.61285(3) 0.01020(13) Uani 1 1 d . . . . .
V00C V 0.67603(3) 0.32641(3) 0.48854(3) 0.01013(13) Uani 1 1 d . . . . .
V00D V 0.68594(3) 0.33192(3) 0.71225(3) 0.01063(13) Uani 1 1 d . . . . .
V00E V 0.47272(3) 0.31188(3) 0.61154(3) 0.01012(13) Uani 1 1 d . . . . .
V00F V 0.53521(3) 0.24212(3) 0.48872(3) 0.01052(13) Uani 1 1 d . . . . .
V00G V 0.54851(3) 0.24411(3) 0.72835(3) 0.00963(13) Uani 1 1 d . . . . .
V00H V 0.69476(3) 0.17842(3) 0.71651(3) 0.00995(13) Uani 1 1 d . . . . .
Cl0I Cl 0.61262(4) 0.24422(4) 0.60572(4) 0.01341(18) Uani 1 1 d . . . . .
O00J O 0.60443(12) 0.31295(11) 0.73285(10) 0.0105(5) Uani 1 1 d . . . . .
O00K O 0.53660(11) 0.37669(11) 0.60886(10) 0.0096(5) Uani 1 1 d . . . . .
O00L O 0.61111(12) 0.18136(12) 0.73276(10) 0.0108(5) Uani 1 1 d . . . . .
O00M O 0.59678(12) 0.17723(12) 0.47939(11) 0.0116(5) Uani 1 1 d . . . . .
O00N O 0.65942(11) 0.11266(11) 0.66609(10) 0.0103(5) Uani 1 1 d . . . . .
O00O O 0.73339(11) 0.31541(11) 0.54756(10) 0.0103(5) Uani 1 1 d . . . . .
O00P O 0.49752(11) 0.30606(12) 0.53542(10) 0.0105(5) Uani 1 1 d . . . . .
O00Q O 0.73518(11) 0.18603(11) 0.54782(10) 0.0094(5) Uani 1 1 d . . . . .
O00R O 0.64448(12) 0.38248(11) 0.54471(11) 0.0108(5) Uani 1 1 d . . . . .
O00S O 0.65213(12) 0.10974(11) 0.54372(10) 0.0108(5) Uani 1 1 d . . . . .
O00T O 0.50694(11) 0.30721(12) 0.68493(11) 0.0111(5) Uani 1 1 d . . . . .
O00U O 0.59233(12) 0.30926(12) 0.47748(11) 0.0122(5) Uani 1 1 d . . . . .
O00V O 0.64558(12) 0.38814(12) 0.65737(11) 0.0111(5) Uani 1 1 d . . . . .
O00W O 0.74332(12) 0.18699(11) 0.65316(10) 0.0105(5) Uani 1 1 d . . . . .
O00X O 0.73828(11) 0.31519(12) 0.65062(10) 0.0107(5) Uani 1 1 d . . . . .
O00Y O 0.51225(12) 0.17793(12) 0.68604(11) 0.0114(5) Uani 1 1 d . . . . .
O00Z O 0.50352(12) 0.17534(12) 0.53617(11) 0.0124(5) Uani 1 1 d . . . . .
O010 O 0.55408(12) 0.10213(12) 0.61013(10) 0.0112(5) Uani 1 1 d . . . . .
O011 O 0.70645(12) 0.25264(12) 0.74030(11) 0.0121(5) Uani 1 1 d . . . . .
O012 O 0.69327(12) 0.24704(12) 0.46147(11) 0.0132(5) Uani 1 1 d . . . . .
O013 O 0.44700(12) 0.23711(12) 0.61354(11) 0.0125(5) Uani 1 1 d . . . . .
O014 O 0.75585(12) 0.06797(12) 0.59922(11) 0.0133(5) Uani 1 1 d . . . . .
O015 O 0.54447(12) 0.42828(12) 0.71646(11) 0.0130(5) Uani 1 1 d . . . . .
O016 O 0.53480(12) 0.42724(12) 0.49829(11) 0.0148(6) Uani 1 1 d . . . . .
O017 O 0.83458(12) 0.25150(12) 0.59210(12) 0.0142(6) Uani 1 1 d . . . . .
O018 O 0.74576(12) 0.43431(12) 0.60004(11) 0.0135(5) Uani 1 1 d . . . . .
O019 O 0.49586(13) 0.23995(13) 0.43232(12) 0.0172(6) Uani 1 1 d . . . . .
O01A O 0.51840(13) 0.24019(12) 0.79002(12) 0.0161(6) Uani 1 1 d . . . . .
O01B O 0.71677(13) 0.37473(13) 0.75851(12) 0.0174(6) Uani 1 1 d . . . . .
O01C O 0.55800(13) 0.06372(12) 0.72399(11) 0.0148(6) Uani 1 1 d . . . . .
O01D O 0.72700(12) 0.13647(13) 0.76306(11) 0.0153(6) Uani 1 1 d . . . . .
O01E O 0.54495(12) 0.05861(12) 0.50134(11) 0.0150(6) Uani 1 1 d . . . . .
O01F O 0.41287(12) 0.35311(13) 0.61515(12) 0.0166(6) Uani 1 1 d . . . . .
O01G O 0.71064(13) 0.12931(12) 0.44154(11) 0.0164(6) Uani 1 1 d . . . . .
O01H O 0.70217(13) 0.36861(13) 0.43754(12) 0.0176(6) Uani 1 1 d . . . . .
O01I O 0.42572(12) 0.11393(13) 0.61683(12) 0.0168(6) Uani 1 1 d . . . . .
O01J O 0.30518(15) 0.49559(14) 0.80508(13) 0.0233(7) Uani 1 1 d G . . . .
H01Z H 0.313766 0.532050 0.816982 0.035 Uiso 1 1 d G U . . .
H H 0.281629 0.480689 0.830774 0.035 Uiso 1 1 d G U . . .
O01K O 0.38104(16) 0.71048(19) 0.63959(14) 0.0356(8) Uani 1 1 d G . . . .
H01 H 0.401640 0.694804 0.612143 0.053 Uiso 1 1 d G U . . .
HA H 0.408027 0.723091 0.663277 0.053 Uiso 1 1 d G U . . .
N01L N 0.44021(15) -0.13805(16) 0.64629(14) 0.0170(7) Uani 1 1 d . . . . .
H01A H 0.432958 -0.158446 0.613788 0.020 Uiso 1 1 calc R U . . .
H01B H 0.435681 -0.164724 0.675158 0.020 Uiso 1 1 calc R U . . .
N01M N 0.57606(15) -0.18720(16) 0.66333(14) 0.0175(7) Uani 1 1 d D . . . .
H01C H 0.552402 -0.214805 0.681192 0.021 Uiso 1 1 calc R U . A 1
H01D H 0.590483 -0.204201 0.631268 0.021 Uiso 1 1 calc R U . A 1
N01N N 0.63038(17) 0.52118(15) 0.55016(15) 0.0201(7) Uani 1 1 d . . . . .
H01L H 0.670060 0.519719 0.558870 0.024 Uiso 1 1 calc R U . . .
H01M H 0.617448 0.482683 0.542957 0.024 Uiso 1 1 calc R U . . .
N01O N 0.50438(16) 0.50797(17) 0.60551(14) 0.0198(7) Uani 1 1 d . . . . .
H01N H 0.492592 0.515024 0.569584 0.024 Uiso 1 1 calc R U . . .
H01O H 0.516455 0.468435 0.607042 0.024 Uiso 1 1 calc R U . . .
N01P N 0.69280(16) -0.00458(16) 0.50875(14) 0.0178(7) Uani 1 1 d . . . . .
H01E H 0.709637 -0.002305 0.474078 0.021 Uiso 1 1 calc R U . . .
H01F H 0.721364 -0.014817 0.534294 0.021 Uiso 1 1 calc R U . . .
H01G H 0.676728 0.032153 0.517959 0.021 Uiso 1 1 calc R U . . .
N01Q N 0.64460(16) 0.53133(17) 0.67605(15) 0.0202(7) Uani 1 1 d . . . . .
H01P H 0.643126 0.490032 0.678751 0.024 Uiso 1 1 calc R U . . .
H01Q H 0.681525 0.541704 0.662954 0.024 Uiso 1 1 calc R U . . .
O01R O 0.87400(16) 0.20656(19) 0.98896(16) 0.0396(9) Uani 1 1 d G . . . .
H1 H 0.909152 0.223121 0.984998 0.059 Uiso 1 1 d G U . . .
HB H 0.853615 0.226597 1.013983 0.059 Uiso 1 1 d G U . . .
O01S O 0.77390(18) 0.46139(18) 0.40095(16) 0.0390(9) Uani 1 1 d G . . . .
H2 H 0.755722 0.495048 0.409955 0.059 Uiso 1 1 d G U . . .
HC H 0.751159 0.430578 0.409683 0.059 Uiso 1 1 d G U . . .
N01T N 0.57694(18) -0.07567(18) 0.71533(16) 0.0277(9) Uani 1 1 d D . . . .
H01H H 0.606532 -0.050165 0.703609 0.033 Uiso 1 1 calc R U . B 1
H01I H 0.552413 -0.054378 0.738668 0.033 Uiso 1 1 calc R U . B 1
N01U N 0.58494(18) 0.63790(16) 0.56785(17) 0.0259(8) Uani 1 1 d . . . . .
H01R H 0.547829 0.647313 0.554609 0.031 Uiso 1 1 calc R U . . .
H01S H 0.598450 0.670071 0.588288 0.031 Uiso 1 1 calc R U . . .
N01V N 0.56282(18) -0.0951(2) 0.56614(17) 0.0287(9) Uani 1 1 d . . . . .
H01J H 0.573077 -0.132320 0.552363 0.034 Uiso 1 1 calc R U . . .
H01K H 0.534264 -0.079092 0.543256 0.034 Uiso 1 1 calc R U . . .
N01W N 0.73032(19) 0.28060(19) 0.85068(16) 0.0289(9) Uani 1 1 d . . . . .
H01Y H 0.716848 0.265807 0.817353 0.035 Uiso 1 1 calc R U . . .
HD H 0.719833 0.320470 0.853934 0.035 Uiso 1 1 calc R U . . .
HE H 0.713668 0.258980 0.879244 0.035 Uiso 1 1 calc R U . . .
N01X N 0.37265(17) 0.5860(2) 0.67100(16) 0.0282(9) Uani 1 1 d . . . . .
H01T H 0.356218 0.623030 0.663519 0.034 Uiso 1 1 calc R U . . .
H01U H 0.390262 0.586813 0.705396 0.034 Uiso 1 1 calc R U . . .
H01V H 0.343445 0.557082 0.670564 0.034 Uiso 1 1 calc R U . . .
O01Y O 0.2829(2) 0.4966(2) 0.69391(17) 0.0524(11) Uani 1 1 d G . . . .
H3 H 0.288760 0.459077 0.683613 0.079 Uiso 1 1 d G U . . .
HF H 0.249377 0.495798 0.712367 0.079 Uiso 1 1 d G U . . .
N01Z N 0.5511(2) 0.6143(2) 0.69465(18) 0.0340(10) Uani 1 1 d . . . . .
H01W H 0.536950 0.651668 0.684669 0.041 Uiso 1 1 calc R U . . .
H01X H 0.522342 0.594302 0.714441 0.041 Uiso 1 1 calc R U . . .
C020 C 0.6447(2) -0.05183(19) 0.50863(17) 0.0196(9) Uani 1 1 d . . . . .
H02A H 0.662038 -0.091869 0.498718 0.024 Uiso 1 1 calc R U . . .
H02B H 0.614076 -0.041397 0.480134 0.024 Uiso 1 1 calc R U . . .
N021 N 0.8136(2) 0.1735(2) 0.89360(18) 0.0364(10) Uani 1 1 d . . . . .
H02W H 0.834342 0.138400 0.887620 0.044 Uiso 1 1 calc R U . . .
H02X H 0.774435 0.164507 0.900400 0.044 Uiso 1 1 calc R U . . .
H02Y H 0.829316 0.193327 0.923668 0.044 Uiso 1 1 calc R U . . .
C022 C 0.61568(18) -0.0555(2) 0.56560(18) 0.0193(8) Uani 1 1 d . . . . .
H02C H 0.645319 -0.071007 0.592969 0.023 Uiso 1 1 calc R U . . .
H02D H 0.603734 -0.014068 0.577571 0.023 Uiso 1 1 calc R U . . .
C023 C 0.6261(2) 0.6267(2) 0.5202(2) 0.0254(10) Uani 1 1 d . . . . .
H02K H 0.667844 0.635222 0.531793 0.031 Uiso 1 1 calc R U . . .
H02L H 0.615852 0.654165 0.488757 0.031 Uiso 1 1 calc R U . . .
N024 N 0.4794(2) -0.0185(2) 0.6426(3) 0.066(2) Uani 1 1 d . . . . .
H02E H 0.483585 0.001577 0.675749 0.079 Uiso 1 1 calc R U . . .
H02F H 0.494620 0.005330 0.614865 0.079 Uiso 1 1 calc R U . . .
C025 C 0.3965(2) -0.0884(2) 0.6523(2) 0.0260(10) Uani 1 1 d . . . . .
H02G H 0.359791 -0.098943 0.631121 0.031 Uiso 1 1 calc R U . . .
H02H H 0.385390 -0.084439 0.692294 0.031 Uiso 1 1 calc R U . . .
C026 C 0.6206(2) 0.5603(2) 0.50127(19) 0.0242(9) Uani 1 1 d . . . . .
H02M H 0.580234 0.552880 0.485401 0.029 Uiso 1 1 calc R U . . .
H02N H 0.650763 0.551370 0.472008 0.029 Uiso 1 1 calc R U . . .
C027 C 0.4500(2) 0.5128(2) 0.64085(19) 0.0252(10) Uani 1 1 d . . . . .
H02O H 0.461366 0.511707 0.680952 0.030 Uiso 1 1 calc R U . . .
H02P H 0.423041 0.477936 0.633296 0.030 Uiso 1 1 calc R U . . .
C028 C 0.4183(2) 0.5715(2) 0.6279(2) 0.0296(11) Uani 1 1 d . . . . .
H02Q H 0.447923 0.604908 0.626029 0.036 Uiso 1 1 calc R U . . .
H02R H 0.398588 0.568235 0.590853 0.036 Uiso 1 1 calc R U . . .
C029 C 0.6362(3) 0.5580(2) 0.7320(2) 0.0350(12) Uani 1 1 d . . . . .
H02S H 0.675456 0.562129 0.750905 0.042 Uiso 1 1 calc R U . . .
H02T H 0.610675 0.530818 0.754999 0.042 Uiso 1 1 calc R U . . .
C02A C 0.6070(2) 0.6195(3) 0.7270(2) 0.0382(13) Uani 1 1 d . . . . .
H02U H 0.598104 0.635690 0.764864 0.046 Uiso 1 1 calc R U . . .
H02V H 0.634614 0.648139 0.708108 0.046 Uiso 1 1 calc R U . . .
C02B C 0.4189(2) -0.0303(2) 0.6324(3) 0.0441(15) Uani 1 1 d . . . . .
H02I H 0.411981 -0.027987 0.591490 0.053 Uiso 1 1 calc R U . . .
H02J H 0.394925 0.002435 0.650083 0.053 Uiso 1 1 calc R U . . .
C02C C 0.8179(2) 0.2127(3) 0.8435(2) 0.0400(14) Uani 1 1 d . . . . .
H02Z H 0.860288 0.214445 0.831204 0.048 Uiso 1 1 calc R U . . .
HG H 0.794340 0.194144 0.812748 0.048 Uiso 1 1 calc R U . . .
C02D C 0.7963(3) 0.2750(3) 0.8531(2) 0.0442(15) Uani 1 1 d . . . . .
H02 H 0.814124 0.302226 0.824611 0.053 Uiso 1 1 calc R U . . .
HH H 0.810235 0.288805 0.890371 0.053 Uiso 1 1 calc R U . . .
O02E O 0.3036(3) 0.4066(3) 0.6265(3) 0.039(2) Uani 0.626(13) 1 d G . P . .
H4 H 0.279058 0.403881 0.598237 0.058 Uiso 0.626(13) 1 d G U P . .
HI H 0.329058 0.377175 0.621371 0.058 Uiso 0.626(13) 1 d G U P . .
C1 C 0.6020(6) -0.1236(5) 0.7443(4) 0.026(3) Uani 0.468(17) 1 d D U P C 1
H1A H 0.571262 -0.144390 0.767262 0.031 Uiso 0.468(17) 1 calc R U P C 1
H1B H 0.634275 -0.108897 0.769347 0.031 Uiso 0.468(17) 1 calc R U P C 1
C3A C 0.6269(4) -0.1662(5) 0.7010(5) 0.020(3) Uani 0.468(17) 1 d D U P C 1
H3AA H 0.645703 -0.201720 0.719564 0.023 Uiso 0.468(17) 1 calc R U P C 1
H3AB H 0.657901 -0.145188 0.678484 0.023 Uiso 0.468(17) 1 calc R U P C 1
C1A C 0.6279(5) -0.1227(4) 0.7264(5) 0.021(3) Uani 0.532(17) 1 d D U P C 2
H1AA H 0.661996 -0.113937 0.701043 0.026 Uiso 0.532(17) 1 calc R U P C 2
H1AB H 0.642270 -0.118150 0.765427 0.026 Uiso 0.532(17) 1 calc R U P C 2
C3B C 0.6074(5) -0.1873(4) 0.7173(4) 0.019(2) Uani 0.532(17) 1 d D U P C 2
H3BA H 0.642053 -0.215363 0.716260 0.023 Uiso 0.532(17) 1 calc R U P C 2
H3BB H 0.580021 -0.200216 0.747732 0.023 Uiso 0.532(17) 1 calc R U P C 2


_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
Zn01 N01L 2.077(3) . ?
Zn01 N01M 2.136(3) . ?
Zn01 N01T 2.098(4) . ?
Zn01 N01V 2.067(4) . ?
Zn01 N024 2.196(5) . ?
Zn02 N01N 2.178(4) . ?
Zn02 N01O 2.064(4) . ?
Zn02 N01Q 2.089(4) . ?
Zn02 N01U 2.096(4) . ?
Zn02 N01Z 2.246(4) . ?
V003 V009 2.9847(8) . ?
V003 V00A 2.9848(9) . ?
V003 V00H 2.9817(8) . ?
V003 O00N 1.926(3) . ?
V003 O00Q 1.934(3) . ?
V003 O00S 1.947(3) . ?
V003 O00W 1.952(3) . ?
V003 O014 1.621(3) . ?
V004 V009 2.9962(9) . ?
V004 V00C 2.9653(9) . ?
V004 V00D 2.8142(9) . ?
V004 O00O 1.944(3) . ?
V004 O00R 1.908(3) . ?
V004 O00V 1.875(3) . ?
V004 O00X 1.899(3) . ?
V004 O018 1.629(3) . ?
V005 V00D 2.8428(9) . ?
V005 V00E 3.0011(9) . ?
V005 V00G 3.0038(9) . ?
V005 O00J 1.914(3) . ?
V005 O00K 1.893(3) . ?
V005 O00T 1.941(3) . ?
V005 O00V 1.865(3) . ?
V005 O015 1.616(3) . ?
V006 V00A 3.0226(9) . ?
V006 V00B 2.7960(9) . ?
V006 V00F 3.0188(9) . ?
V006 O00M 1.959(3) . ?
V006 O00S 1.911(3) . ?
V006 O00Z 1.899(3) . ?
V006 O010 1.862(3) . ?
V006 O01E 1.612(3) . ?
V007 V00C 2.9211(9) . ?
V007 V00E 3.0020(9) . ?
V007 V00F 2.9919(9) . ?
V007 O00K 1.941(3) . ?
V007 O00P 1.951(3) . ?
V007 O00R 1.936(3) . ?
V007 O00U 1.949(3) . ?
V007 O016 1.623(3) . ?
V008 V00B 2.8051(9) . ?
V008 V00G 2.9783(9) . ?
V008 V00H 3.0380(9) . ?
V008 O00L 1.938(3) . ?
V008 O00N 1.914(3) . ?
V008 O00Y 1.902(3) . ?
V008 O010 1.869(3) . ?
V008 O01C 1.627(3) . ?
V009 O00O 1.959(3) . ?
V009 O00Q 1.956(3) . ?
V009 O00W 1.977(3) . ?
V009 O00X 1.962(3) . ?
V009 O017 1.624(3) . ?
V00A O00M 1.901(3) . ?
V00A O00Q 1.877(3) . ?
V00A O00S 2.031(3) . ?
V00A O012 1.759(3) . ?
V00A O01G 1.620(3) . ?
V00B O00Y 1.913(3) . ?
V00B O00Z 1.922(3) . ?
V00B O010 2.012(3) . ?
V00B O013 1.906(3) . ?
V00B O01I 1.612(3) . ?
V00C O00O 1.918(3) . ?
V00C O00R 1.952(3) . ?
V00C O00U 1.923(3) . ?
V00C O012 1.899(3) . ?
V00C O01H 1.637(3) . ?
V00D O00J 1.929(3) . ?
V00D O00V 2.013(3) . ?
V00D O00X 1.913(3) . ?
V00D O011 1.921(3) . ?
V00D O01B 1.605(3) . ?
V00E O00K 2.015(3) . ?
V00E O00P 1.903(3) . ?
V00E O00T 1.913(3) . ?
V00E O013 1.740(3) . ?
V00E O01F 1.616(3) . ?
V00F O00M 1.992(3) . ?
V00F O00P 1.980(3) . ?
V00F O00U 1.968(3) . ?
V00F O00Z 1.983(3) . ?
V00F O019 1.608(3) . ?
V00G O00J 1.963(3) . ?
V00G O00L 1.965(3) . ?
V00G O00T 1.963(3) . ?
V00G O00Y 1.946(3) . ?
V00G O01A 1.620(3) . ?
V00H O00L 1.907(3) . ?
V00H O00N 2.039(3) . ?
V00H O00W 1.869(3) . ?
V00H O011 1.746(3) . ?
V00H O01D 1.612(3) . ?
O01J H01Z 0.8711 . ?
O01J H 0.8712 . ?
O01K H01 0.8709 . ?
O01K HA 0.8710 . ?
N01L H01A 0.9100 . ?
N01L H01B 0.9100 . ?
N01L C025 1.470(5) . ?
N01M H01C 0.9100 . ?
N01M H01D 0.9100 . ?
N01M C3A 1.520(10) . ?
N01M C3B 1.465(8) . ?
N01N H01L 0.9100 . ?
N01N H01M 0.9100 . ?
N01N C026 1.466(5) . ?
N01O H01N 0.9100 . ?
N01O H01O 0.9100 . ?
N01O C027 1.481(6) . ?
N01P H01E 0.9100 . ?
N01P H01F 0.9100 . ?
N01P H01G 0.9100 . ?
N01P C020 1.494(5) . ?
N01Q H01P 0.9100 . ?
N01Q H01Q 0.9100 . ?
N01Q C029 1.470(6) . ?
O01R H1 0.8696 . ?
O01R HB 0.8701 . ?
O01S H2 0.8703 . ?
O01S HC 0.8711 . ?
N01T H01H 0.9100 . ?
N01T H01I 0.9100 . ?
N01T C1 1.377(10) . ?
N01T C1A 1.559(10) . ?
N01U H01R 0.9100 . ?
N01U H01S 0.9100 . ?
N01U C023 1.481(6) . ?
N01V H01J 0.9100 . ?
N01V H01K 0.9100 . ?
N01V C022 1.466(5) . ?
N01W H01Y 0.9100 . ?
N01W HD 0.9100 . ?
N01W HE 0.9100 . ?
N01W C02D 1.477(7) . ?
N01X H01T 0.9100 . ?
N01X H01U 0.9100 . ?
N01X H01V 0.9100 . ?
N01X C028 1.481(6) . ?
O01Y H3 0.8703 . ?
O01Y HF 0.8689 . ?
N01Z H01W 0.9100 . ?
N01Z H01X 0.9100 . ?
N01Z C02A 1.471(7) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C022 1.507(6) . ?
N021 H02W 0.9100 . ?
N021 H02X 0.9100 . ?
N021 H02Y 0.9100 . ?
N021 C02C 1.478(7) . ?
C022 H02C 0.9900 . ?
C022 H02D 0.9900 . ?
C023 H02K 0.9900 . ?
C023 H02L 0.9900 . ?
C023 C026 1.531(6) . ?
N024 H02E 0.9100 . ?
N024 H02F 0.9100 . ?
N024 C02B 1.395(7) . ?
C025 H02G 0.9900 . ?
C025 H02H 0.9900 . ?
C025 C02B 1.450(7) . ?
C026 H02M 0.9900 . ?
C026 H02N 0.9900 . ?
C027 H02O 0.9900 . ?
C027 H02P 0.9900 . ?
C027 C028 1.503(7) . ?
C028 H02Q 0.9900 . ?
C028 H02R 0.9900 . ?
C029 H02S 0.9900 . ?
C029 H02T 0.9900 . ?
C029 C02A 1.505(8) . ?
C02A H02U 0.9900 . ?
C02A H02V 0.9900 . ?
C02B H02I 0.9900 . ?
C02B H02J 0.9900 . ?
C02C H02Z 0.9900 . ?
C02C HG 0.9900 . ?
C02C C02D 1.469(9) . ?
C02D H02 0.9900 . ?
C02D HH 0.9900 . ?
O02E H4 0.8705 . ?
O02E HI 0.8700 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3A 1.500(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C3B 1.508(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 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
N01L Zn01 N01M 100.67(13) . . ?
N01L Zn01 N01T 126.51(14) . . ?
N01L Zn01 N024 80.76(15) . . ?
N01M Zn01 N024 170.4(2) . . ?
N01T Zn01 N01M 80.88(15) . . ?
N01T Zn01 N024 90.6(2) . . ?
N01V Zn01 N01L 113.64(14) . . ?
N01V Zn01 N01M 94.67(15) . . ?
N01V Zn01 N01T 119.55(15) . . ?
N01V Zn01 N024 93.4(2) . . ?
N01N Zn02 N01Z 164.30(15) . . ?
N01O Zn02 N01N 94.65(14) . . ?
N01O Zn02 N01Q 119.62(14) . . ?
N01O Zn02 N01U 114.09(15) . . ?
N01O Zn02 N01Z 100.98(15) . . ?
N01Q Zn02 N01N 90.43(14) . . ?
N01Q Zn02 N01U 126.14(15) . . ?
N01Q Zn02 N01Z 80.62(15) . . ?
N01U Zn02 N01N 81.46(14) . . ?
N01U Zn02 N01Z 93.37(16) . . ?
V00A V003 V009 74.15(2) . . ?
V00H V003 V009 73.79(2) . . ?
V00H V003 V00A 131.98(3) . . ?
O00N V003 V009 113.23(8) . . ?
O00N V003 V00A 129.83(8) . . ?
O00N V003 V00H 42.68(8) . . ?
O00N V003 O00Q 143.20(11) . . ?
O00N V003 O00S 98.09(11) . . ?
O00N V003 O00W 80.40(11) . . ?
O00Q V003 V009 40.17(7) . . ?
O00Q V003 V00A 37.77(8) . . ?
O00Q V003 V00H 112.48(8) . . ?
O00Q V003 O00S 80.22(11) . . ?
O00Q V003 O00W 80.86(11) . . ?
O00S V003 V009 113.47(8) . . ?
O00S V003 V00A 42.45(8) . . ?
O00S V003 V00H 130.23(8) . . ?
O00S V003 O00W 145.19(11) . . ?
O00W V003 V009 40.86(7) . . ?
O00W V003 V00A 113.91(8) . . ?
O00W V003 V00H 37.72(8) . . ?
O014 V003 V009 118.90(10) . . ?
O014 V003 V00A 111.73(10) . . ?
O014 V003 V00H 114.82(10) . . ?
O014 V003 O00N 106.73(12) . . ?
O014 V003 O00Q 109.32(12) . . ?
O014 V003 O00S 104.05(13) . . ?
O014 V003 O00W 109.70(13) . . ?
V00C V004 V009 75.13(2) . . ?
V00D V004 V009 78.34(2) . . ?
V00D V004 V00C 135.20(3) . . ?
O00O V004 V009 40.04(8) . . ?
O00O V004 V00C 39.52(8) . . ?
O00O V004 V00D 117.16(8) . . ?
O00R V004 V009 111.48(8) . . ?
O00R V004 V00C 40.35(8) . . ?
O00R V004 V00D 127.29(8) . . ?
O00R V004 O00O 79.82(11) . . ?
O00V V004 V009 118.36(8) . . ?
O00V V004 V00C 124.00(8) . . ?
O00V V004 V00D 45.60(8) . . ?
O00V V004 O00O 144.86(11) . . ?
O00V V004 O00R 90.67(11) . . ?
O00V V004 O00X 88.00(11) . . ?
O00X V004 V009 39.87(8) . . ?
O00X V004 V00C 113.82(8) . . ?
O00X V004 V00D 42.62(8) . . ?
O00X V004 O00O 79.66(11) . . ?
O00X V004 O00R 141.91(11) . . ?
O018 V004 V009 118.73(10) . . ?
O018 V004 V00C 112.32(10) . . ?
O018 V004 V00D 111.99(10) . . ?
O018 V004 O00O 108.73(12) . . ?
O018 V004 O00R 107.29(12) . . ?
O018 V004 O00V 106.40(13) . . ?
O018 V004 O00X 109.57(13) . . ?
V00D V005 V00E 132.41(3) . . ?
V00D V005 V00G 77.02(2) . . ?
V00E V005 V00G 73.28(2) . . ?
O00J V005 V00D 42.51(8) . . ?
O00J V005 V00E 112.20(8) . . ?
O00J V005 V00G 39.82(8) . . ?
O00J V005 O00T 79.31(11) . . ?
O00K V005 V00D 127.08(8) . . ?
O00K V005 V00E 41.36(8) . . ?
O00K V005 V00G 110.99(8) . . ?
O00K V005 O00J 142.57(11) . . ?
O00K V005 O00T 79.89(11) . . ?
O00T V005 V00D 115.88(8) . . ?
O00T V005 V00E 38.53(8) . . ?
O00T V005 V00G 39.98(8) . . ?
O00V V005 V00D 44.92(8) . . ?
O00V V005 V00E 124.80(8) . . ?
O00V V005 V00G 116.89(8) . . ?
O00V V005 O00J 87.37(11) . . ?
O00V V005 O00K 92.05(11) . . ?
O00V V005 O00T 144.75(11) . . ?
O015 V005 V00D 114.15(10) . . ?
O015 V005 V00E 112.73(10) . . ?
O015 V005 V00G 119.77(10) . . ?
O015 V005 O00J 109.69(12) . . ?
O015 V005 O00K 106.23(12) . . ?
O015 V005 O00T 108.20(13) . . ?
O015 V005 O00V 107.01(13) . . ?
V00B V006 V00A 133.09(3) . . ?
V00B V006 V00F 78.30(2) . . ?
V00F V006 V00A 72.96(2) . . ?
O00M V006 V00A 37.78(8) . . ?
O00M V006 V00B 117.75(8) . . ?
O00M V006 V00F 40.59(8) . . ?
O00S V006 V00A 41.41(8) . . ?
O00S V006 V00B 128.39(8) . . ?
O00S V006 V00F 111.45(8) . . ?
O00S V006 O00M 79.15(11) . . ?
O00Z V006 V00A 111.96(8) . . ?
O00Z V006 V00B 43.30(8) . . ?
O00Z V006 V00F 39.98(8) . . ?
O00Z V006 O00M 80.11(11) . . ?
O00Z V006 O00S 143.63(11) . . ?
O010 V006 V00A 124.31(9) . . ?
O010 V006 V00B 45.98(8) . . ?
O010 V006 V00F 118.98(8) . . ?
O010 V006 O00M 146.15(11) . . ?
O010 V006 O00S 91.67(11) . . ?
O010 V006 O00Z 89.19(12) . . ?
O01E V006 V00A 114.16(10) . . ?
O01E V006 V00B 112.01(10) . . ?
O01E V006 V00F 118.71(10) . . ?
O01E V006 O00M 108.12(13) . . ?
O01E V006 O00S 106.51(13) . . ?
O01E V006 O00Z 108.21(13) . . ?
O01E V006 O010 105.72(13) . . ?
V00C V007 V00E 132.04(3) . . ?
V00C V007 V00F 76.15(2) . . ?
V00F V007 V00E 73.56(2) . . ?
O00K V007 V00C 127.09(8) . . ?
O00K V007 V00E 41.58(8) . . ?
O00K V007 V00F 111.40(8) . . ?
O00K V007 O00P 79.84(11) . . ?
O00K V007 O00U 142.48(11) . . ?
O00P V007 V00C 115.87(8) . . ?
O00P V007 V00E 38.27(7) . . ?
O00P V007 V00F 40.80(8) . . ?
O00R V007 V00C 41.49(8) . . ?
O00R V007 V00E 126.25(8) . . ?
O00R V007 V00F 113.05(8) . . ?
O00R V007 O00K 94.86(11) . . ?
O00R V007 O00P 143.39(11) . . ?
O00R V007 O00U 82.14(11) . . ?
O00U V007 V00C 40.70(8) . . ?
O00U V007 V00E 112.86(8) . . ?
O00U V007 V00F 40.42(8) . . ?
O00U V007 O00P 80.81(11) . . ?
O016 V007 V00C 113.12(10) . . ?
O016 V007 V00E 114.22(10) . . ?
O016 V007 V00F 121.03(10) . . ?
O016 V007 O00K 106.54(12) . . ?
O016 V007 O00P 109.60(13) . . ?
O016 V007 O00R 106.64(13) . . ?
O016 V007 O00U 110.15(13) . . ?
V00B V008 V00G 78.03(2) . . ?
V00B V008 V00H 132.59(3) . . ?
V00G V008 V00H 73.00(2) . . ?
O00L V008 V00B 117.28(8) . . ?
O00L V008 V00G 40.61(8) . . ?
O00L V008 V00H 37.46(8) . . ?
O00N V008 V00B 127.85(8) . . ?
O00N V008 V00G 111.27(8) . . ?
O00N V008 V00H 41.30(8) . . ?
O00N V008 O00L 78.74(11) . . ?
O00Y V008 V00B 42.82(8) . . ?
O00Y V008 V00G 39.83(8) . . ?
O00Y V008 V00H 111.64(8) . . ?
O00Y V008 O00L 80.14(11) . . ?
O00Y V008 O00N 142.60(11) . . ?
O010 V008 V00B 45.78(8) . . ?
O010 V008 V00G 118.65(8) . . ?
O010 V008 V00H 124.19(9) . . ?
O010 V008 O00L 145.35(11) . . ?
O010 V008 O00N 91.64(11) . . ?
O010 V008 O00Y 88.50(11) . . ?
O01C V008 V00B 113.54(10) . . ?
O01C V008 V00G 115.95(10) . . ?
O01C V008 V00H 112.69(10) . . ?
O01C V008 O00L 105.84(13) . . ?
O01C V008 O00N 107.51(13) . . ?
O01C V008 O00Y 107.78(13) . . ?
O01C V008 O010 108.80(13) . . ?
V003 V009 V004 131.45(3) . . ?
O00O V009 V003 124.21(8) . . ?
O00O V009 V004 39.67(7) . . ?
O00O V009 O00W 148.63(11) . . ?
O00O V009 O00X 77.77(11) . . ?
O00Q V009 V003 39.63(7) . . ?
O00Q V009 V004 123.01(8) . . ?
O00Q V009 O00O 93.10(11) . . ?
O00Q V009 O00W 79.70(10) . . ?
O00Q V009 O00X 146.43(11) . . ?
O00W V009 V003 40.24(7) . . ?
O00W V009 V004 121.79(8) . . ?
O00X V009 V003 122.34(8) . . ?
O00X V009 V004 38.34(8) . . ?
O00X V009 O00W 91.41(11) . . ?
O017 V009 V003 112.92(10) . . ?
O017 V009 V004 115.63(10) . . ?
O017 V009 O00O 105.70(13) . . ?
O017 V009 O00Q 104.95(12) . . ?
O017 V009 O00W 105.66(13) . . ?
O017 V009 O00X 108.63(13) . . ?
V003 V00A V006 73.31(2) . . ?
O00M V00A V003 109.71(8) . . ?
O00M V00A V006 39.14(8) . . ?
O00M V00A O00S 77.59(11) . . ?
O00Q V00A V003 39.14(8) . . ?
O00Q V00A V006 108.80(8) . . ?
O00Q V00A O00M 135.63(11) . . ?
O00Q V00A O00S 79.45(10) . . ?
O00S V00A V003 40.32(7) . . ?
O00S V00A V006 38.49(7) . . ?
O012 V00A V003 128.51(9) . . ?
O012 V00A V006 128.96(9) . . ?
O012 V00A O00M 93.95(12) . . ?
O012 V00A O00Q 92.57(12) . . ?
O012 V00A O00S 156.85(12) . . ?
O01G V00A V003 109.26(10) . . ?
O01G V00A V006 110.50(10) . . ?
O01G V00A O00M 110.32(13) . . ?
O01G V00A O00Q 110.57(13) . . ?
O01G V00A O00S 99.49(13) . . ?
O01G V00A O012 103.66(14) . . ?
V006 V00B V008 79.07(2) . . ?
O00Y V00B V006 116.77(8) . . ?
O00Y V00B V008 42.52(8) . . ?
O00Y V00B O00Z 138.10(12) . . ?
O00Y V00B O010 84.15(11) . . ?
O00Z V00B V006 42.65(8) . . ?
O00Z V00B V008 117.05(8) . . ?
O00Z V00B O010 84.28(11) . . ?
O010 V00B V006 41.71(7) . . ?
O010 V00B V008 41.73(7) . . ?
O013 V00B V006 125.15(8) . . ?
O013 V00B V008 125.12(9) . . ?
O013 V00B O00Y 86.15(11) . . ?
O013 V00B O00Z 86.18(11) . . ?
O013 V00B O010 152.84(11) . . ?
O01I V00B V006 112.49(11) . . ?
O01I V00B V008 111.84(10) . . ?
O01I V00B O00Y 110.64(13) . . ?
O01I V00B O00Z 111.24(13) . . ?
O01I V00B O010 104.71(13) . . ?
O01I V00B O013 102.45(13) . . ?
V007 V00C V004 75.95(2) . . ?
O00O V00C V004 40.16(8) . . ?
O00O V00C V007 112.02(8) . . ?
O00O V00C O00R 79.39(11) . . ?
O00O V00C O00U 136.38(11) . . ?
O00R V00C V004 39.28(8) . . ?
O00R V00C V007 41.09(8) . . ?
O00U V00C V004 113.27(8) . . ?
O00U V00C V007 41.36(8) . . ?
O00U V00C O00R 82.40(11) . . ?
O012 V00C V004 126.25(9) . . ?
O012 V00C V007 125.67(9) . . ?
O012 V00C O00O 89.94(11) . . ?
O012 V00C O00R 152.40(11) . . ?
O012 V00C O00U 88.29(12) . . ?
O01H V00C V004 113.95(10) . . ?
O01H V00C V007 113.36(11) . . ?
O01H V00C O00O 112.29(13) . . ?
O01H V00C O00R 106.35(13) . . ?
O01H V00C O00U 110.78(13) . . ?
O01H V00C O012 101.25(13) . . ?
V004 V00D V005 78.29(2) . . ?
O00J V00D V004 116.12(8) . . ?
O00J V00D V005 42.09(8) . . ?
O00J V00D O00V 82.91(11) . . ?
O00V V00D V004 41.72(8) . . ?
O00V V00D V005 40.86(8) . . ?
O00X V00D V004 42.22(8) . . ?
O00X V00D V005 115.14(8) . . ?
O00X V00D O00J 136.85(11) . . ?
O00X V00D O00V 83.74(11) . . ?
O00X V00D O011 87.04(11) . . ?
O011 V00D V004 126.09(8) . . ?
O011 V00D V005 124.91(9) . . ?
O011 V00D O00J 86.56(11) . . ?
O011 V00D O00V 152.81(11) . . ?
O01B V00D V004 113.03(11) . . ?
O01B V00D V005 113.46(11) . . ?
O01B V00D O00J 110.81(13) . . ?
O01B V00D O00V 106.24(13) . . ?
O01B V00D O00X 112.30(13) . . ?
O01B V00D O011 100.93(13) . . ?
V005 V00E V007 73.97(2) . . ?
O00K V00E V005 38.37(7) . . ?
O00K V00E V007 39.73(7) . . ?
O00P V00E V005 110.94(8) . . ?
O00P V00E V007 39.42(8) . . ?
O00P V00E O00K 79.14(11) . . ?
O00P V00E O00T 138.95(11) . . ?
O00T V00E V005 39.20(8) . . ?
O00T V00E V007 110.40(8) . . ?
O00T V00E O00K 77.57(10) . . ?
O013 V00E V005 128.21(9) . . ?
O013 V00E V007 128.18(9) . . ?
O013 V00E O00K 154.25(12) . . ?
O013 V00E O00P 93.36(12) . . ?
O013 V00E O00T 93.21(12) . . ?
O01F V00E V005 108.71(11) . . ?
O01F V00E V007 109.99(10) . . ?
O01F V00E O00K 100.96(13) . . ?
O01F V00E O00P 109.19(13) . . ?
O01F V00E O00T 108.13(13) . . ?
O01F V00E O013 104.77(14) . . ?
V007 V00F V006 131.68(3) . . ?
O00M V00F V006 39.77(8) . . ?
O00M V00F V007 124.72(8) . . ?
O00P V00F V006 122.44(8) . . ?
O00P V00F V007 40.08(8) . . ?
O00P V00F O00M 149.68(11) . . ?
O00P V00F O00Z 92.99(11) . . ?
O00U V00F V006 124.78(8) . . ?
O00U V00F V007 39.96(8) . . ?
O00U V00F O00M 94.27(11) . . ?
O00U V00F O00P 79.63(11) . . ?
O00U V00F O00Z 149.67(11) . . ?
O00Z V00F V006 37.97(8) . . ?
O00Z V00F V007 123.82(8) . . ?
O00Z V00F O00M 77.31(11) . . ?
O019 V00F V006 114.00(10) . . ?
O019 V00F V007 114.29(10) . . ?
O019 V00F O00M 105.17(13) . . ?
O019 V00F O00P 105.08(13) . . ?
O019 V00F O00U 105.18(13) . . ?
O019 V00F O00Z 105.15(13) . . ?
V008 V00G V005 132.44(3) . . ?
O00J V00G V005 38.63(8) . . ?
O00J V00G V008 126.14(8) . . ?
O00J V00G O00L 94.92(11) . . ?
O00L V00G V005 123.98(8) . . ?
O00L V00G V008 39.94(8) . . ?
O00T V00G V005 39.44(8) . . ?
O00T V00G V008 123.52(8) . . ?
O00T V00G O00J 77.60(11) . . ?
O00T V00G O00L 149.23(11) . . ?
O00Y V00G V005 123.86(8) . . ?
O00Y V00G V008 38.75(8) . . ?
O00Y V00G O00J 150.22(11) . . ?
O00Y V00G O00L 78.41(11) . . ?
O00Y V00G O00T 93.30(11) . . ?
O01A V00G V005 116.33(10) . . ?
O01A V00G V008 111.21(10) . . ?
O01A V00G O00J 104.76(13) . . ?
O01A V00G O00L 102.04(13) . . ?
O01A V00G O00T 108.72(13) . . ?
O01A V00G O00Y 105.01(13) . . ?
V003 V00H V008 72.97(2) . . ?
O00L V00H V003 108.43(8) . . ?
O00L V00H V008 38.17(8) . . ?
O00L V00H O00N 76.44(11) . . ?
O00N V00H V003 39.84(7) . . ?
O00N V00H V008 38.28(7) . . ?
O00W V00H V003 39.71(8) . . ?
O00W V00H V008 109.82(8) . . ?
O00W V00H O00L 136.73(11) . . ?
O00W V00H O00N 79.54(11) . . ?
O011 V00H V003 129.91(9) . . ?
O011 V00H V008 127.16(9) . . ?
O011 V00H O00L 92.77(12) . . ?
O011 V00H O00N 155.69(12) . . ?
O011 V00H O00W 94.72(12) . . ?
O01D V00H V003 110.75(10) . . ?
O01D V00H V008 109.09(10) . . ?
O01D V00H O00L 108.41(13) . . ?
O01D V00H O00N 100.02(12) . . ?
O01D V00H O00W 110.86(13) . . ?
O01D V00H O011 104.07(13) . . ?
V005 O00J V00D 95.40(11) . . ?
V005 O00J V00G 101.55(12) . . ?
V00D O00J V00G 138.70(14) . . ?
V005 O00K V007 140.74(14) . . ?
V005 O00K V00E 100.27(11) . . ?
V007 O00K V00E 98.69(11) . . ?
V008 O00L V00G 99.46(12) . . ?
V00H O00L V008 104.37(12) . . ?
V00H O00L V00G 135.10(14) . . ?
V006 O00M V00F 99.64(12) . . ?
V00A O00M V006 103.08(12) . . ?
V00A O00M V00F 134.63(14) . . ?
V003 O00N V00H 97.48(11) . . ?
V008 O00N V003 137.55(14) . . ?
V008 O00N V00H 100.42(12) . . ?
V004 O00O V009 100.29(12) . . ?
V00C O00O V004 100.32(12) . . ?
V00C O00O V009 139.25(14) . . ?
V007 O00P V00F 99.12(12) . . ?
V00E O00P V007 102.32(12) . . ?
V00E O00P V00F 135.08(14) . . ?
V003 O00Q V009 100.21(11) . . ?
V00A O00Q V003 103.10(12) . . ?
V00A O00Q V009 139.73(14) . . ?
V004 O00R V007 140.84(14) . . ?
V004 O00R V00C 100.38(12) . . ?
V007 O00R V00C 97.42(11) . . ?
V003 O00S V00A 97.23(11) . . ?
V006 O00S V003 136.77(14) . . ?
V006 O00S V00A 100.09(12) . . ?
V005 O00T V00G 100.58(12) . . ?
V00E O00T V005 102.27(12) . . ?
V00E O00T V00G 135.18(14) . . ?
V007 O00U V00F 99.62(12) . . ?
V00C O00U V007 97.94(12) . . ?
V00C O00U V00F 139.20(15) . . ?
V004 O00V V00D 92.68(11) . . ?
V005 O00V V004 145.45(15) . . ?
V005 O00V V00D 94.22(11) . . ?
V003 O00W V009 98.89(11) . . ?
V00H O00W V003 102.57(12) . . ?
V00H O00W V009 137.30(15) . . ?
V004 O00X V009 101.79(12) . . ?
V004 O00X V00D 95.16(12) . . ?
V00D O00X V009 142.79(15) . . ?
V008 O00Y V00B 94.66(12) . . ?
V008 O00Y V00G 101.42(12) . . ?
V00B O00Y V00G 141.50(15) . . ?
V006 O00Z V00B 94.05(12) . . ?
V006 O00Z V00F 102.05(12) . . ?
V00B O00Z V00F 140.46(15) . . ?
V006 O010 V008 145.76(15) . . ?
V006 O010 V00B 92.31(11) . . ?
V008 O010 V00B 92.49(11) . . ?
V00H O011 V00D 134.25(15) . . ?
V00A O012 V00C 133.47(16) . . ?
V00E O013 V00B 135.78(16) . . ?
H01Z O01J H 104.4 . . ?
H01 O01K HA 104.4 . . ?
Zn01 N01L H01A 109.3 . . ?
Zn01 N01L H01B 109.3 . . ?
H01A N01L H01B 108.0 . . ?
C025 N01L Zn01 111.6(3) . . ?
C025 N01L H01A 109.3 . . ?
C025 N01L H01B 109.3 . . ?
Zn01 N01M H01C 111.0 . . ?
Zn01 N01M H01D 111.0 . . ?
H01C N01M H01D 109.0 . . ?
C3A N01M Zn01 103.9(4) . . ?
C3A N01M H01C 111.0 . . ?
C3A N01M H01D 111.0 . . ?
C3B N01M Zn01 114.5(4) . . ?
Zn02 N01N H01L 110.3 . . ?
Zn02 N01N H01M 110.3 . . ?
H01L N01N H01M 108.6 . . ?
C026 N01N Zn02 106.9(3) . . ?
C026 N01N H01L 110.3 . . ?
C026 N01N H01M 110.3 . . ?
Zn02 N01O H01N 106.7 . . ?
Zn02 N01O H01O 106.7 . . ?
H01N N01O H01O 106.6 . . ?
C027 N01O Zn02 122.4(3) . . ?
C027 N01O H01N 106.7 . . ?
C027 N01O H01O 106.7 . . ?
H01E N01P H01F 109.5 . . ?
H01E N01P H01G 109.5 . . ?
H01F N01P H01G 109.5 . . ?
C020 N01P H01E 109.5 . . ?
C020 N01P H01F 109.5 . . ?
C020 N01P H01G 109.5 . . ?
Zn02 N01Q H01P 109.2 . . ?
Zn02 N01Q H01Q 109.2 . . ?
H01P N01Q H01Q 107.9 . . ?
C029 N01Q Zn02 112.3(3) . . ?
C029 N01Q H01P 109.2 . . ?
C029 N01Q H01Q 109.2 . . ?
H1 O01R HB 109.5 . . ?
H2 O01S HC 109.2 . . ?
Zn01 N01T H01H 109.3 . . ?
Zn01 N01T H01I 109.3 . . ?
H01H N01T H01I 107.9 . . ?
C1 N01T Zn01 111.8(5) . . ?
C1 N01T H01H 109.3 . . ?
C1 N01T H01I 109.3 . . ?
C1A N01T Zn01 108.0(4) . . ?
Zn02 N01U H01R 109.6 . . ?
Zn02 N01U H01S 109.6 . . ?
H01R N01U H01S 108.1 . . ?
C023 N01U Zn02 110.4(3) . . ?
C023 N01U H01R 109.6 . . ?
C023 N01U H01S 109.6 . . ?
Zn01 N01V H01J 109.1 . . ?
Zn01 N01V H01K 109.1 . . ?
H01J N01V H01K 107.9 . . ?
C022 N01V Zn01 112.3(3) . . ?
C022 N01V H01J 109.1 . . ?
C022 N01V H01K 109.1 . . ?
H01Y N01W HD 109.5 . . ?
H01Y N01W HE 109.5 . . ?
HD N01W HE 109.5 . . ?
C02D N01W H01Y 109.5 . . ?
C02D N01W HD 109.5 . . ?
C02D N01W HE 109.5 . . ?
H01T N01X H01U 109.5 . . ?
H01T N01X H01V 109.5 . . ?
H01U N01X H01V 109.5 . . ?
C028 N01X H01T 109.5 . . ?
C028 N01X H01U 109.5 . . ?
C028 N01X H01V 109.5 . . ?
H3 O01Y HF 104.6 . . ?
Zn02 N01Z H01W 111.2 . . ?
Zn02 N01Z H01X 111.2 . . ?
H01W N01Z H01X 109.1 . . ?
C02A N01Z Zn02 102.8(3) . . ?
C02A N01Z H01W 111.2 . . ?
C02A N01Z H01X 111.2 . . ?
N01P C020 H02A 109.6 . . ?
N01P C020 H02B 109.6 . . ?
N01P C020 C022 110.1(3) . . ?
H02A C020 H02B 108.2 . . ?
C022 C020 H02A 109.6 . . ?
C022 C020 H02B 109.6 . . ?
H02W N021 H02X 109.5 . . ?
H02W N021 H02Y 109.5 . . ?
H02X N021 H02Y 109.5 . . ?
C02C N021 H02W 109.5 . . ?
C02C N021 H02X 109.5 . . ?
C02C N021 H02Y 109.5 . . ?
N01V C022 C020 112.6(4) . . ?
N01V C022 H02C 109.1 . . ?
N01V C022 H02D 109.1 . . ?
C020 C022 H02C 109.1 . . ?
C020 C022 H02D 109.1 . . ?
H02C C022 H02D 107.8 . . ?
N01U C023 H02K 109.8 . . ?
N01U C023 H02L 109.8 . . ?
N01U C023 C026 109.6(4) . . ?
H02K C023 H02L 108.2 . . ?
C026 C023 H02K 109.8 . . ?
C026 C023 H02L 109.8 . . ?
Zn01 N024 H02E 110.0 . . ?
Zn01 N024 H02F 110.0 . . ?
H02E N024 H02F 108.4 . . ?
C02B N024 Zn01 108.6(3) . . ?
C02B N024 H02E 110.0 . . ?
C02B N024 H02F 110.0 . . ?
N01L C025 H02G 109.0 . . ?
N01L C025 H02H 109.0 . . ?
H02G C025 H02H 107.8 . . ?
C02B C025 N01L 113.1(4) . . ?
C02B C025 H02G 109.0 . . ?
C02B C025 H02H 109.0 . . ?
N01N C026 C023 108.2(4) . . ?
N01N C026 H02M 110.1 . . ?
N01N C026 H02N 110.1 . . ?
C023 C026 H02M 110.1 . . ?
C023 C026 H02N 110.1 . . ?
H02M C026 H02N 108.4 . . ?
N01O C027 H02O 109.8 . . ?
N01O C027 H02P 109.8 . . ?
N01O C027 C028 109.3(4) . . ?
H02O C027 H02P 108.3 . . ?
C028 C027 H02O 109.8 . . ?
C028 C027 H02P 109.8 . . ?
N01X C028 C027 111.5(4) . . ?
N01X C028 H02Q 109.3 . . ?
N01X C028 H02R 109.3 . . ?
C027 C028 H02Q 109.3 . . ?
C027 C028 H02R 109.3 . . ?
H02Q C028 H02R 108.0 . . ?
N01Q C029 H02S 109.7 . . ?
N01Q C029 H02T 109.7 . . ?
N01Q C029 C02A 110.0(4) . . ?
H02S C029 H02T 108.2 . . ?
C02A C029 H02S 109.7 . . ?
C02A C029 H02T 109.7 . . ?
N01Z C02A C029 109.8(4) . . ?
N01Z C02A H02U 109.7 . . ?
N01Z C02A H02V 109.7 . . ?
C029 C02A H02U 109.7 . . ?
C029 C02A H02V 109.7 . . ?
H02U C02A H02V 108.2 . . ?
N024 C02B C025 116.1(5) . . ?
N024 C02B H02I 108.3 . . ?
N024 C02B H02J 108.3 . . ?
C025 C02B H02I 108.3 . . ?
C025 C02B H02J 108.3 . . ?
H02I C02B H02J 107.4 . . ?
N021 C02C H02Z 108.9 . . ?
N021 C02C HG 108.9 . . ?
H02Z C02C HG 107.7 . . ?
C02D C02C N021 113.2(4) . . ?
C02D C02C H02Z 108.9 . . ?
C02D C02C HG 108.9 . . ?
N01W C02D H02 108.9 . . ?
N01W C02D HH 108.9 . . ?
C02C C02D N01W 113.6(5) . . ?
C02C C02D H02 108.9 . . ?
C02C C02D HH 108.9 . . ?
H02 C02D HH 107.7 . . ?
H4 O02E HI 104.5 . . ?
N01T C1 H1A 110.4 . . ?
N01T C1 H1B 110.4 . . ?
N01T C1 C3A 106.4(8) . . ?
H1A C1 H1B 108.6 . . ?
C3A C1 H1A 110.4 . . ?
C3A C1 H1B 110.4 . . ?
N01M C3A H3AA 110.0 . . ?
N01M C3A H3AB 110.0 . . ?
C1 C3A N01M 108.7(8) . . ?
C1 C3A H3AA 110.0 . . ?
C1 C3A H3AB 110.0 . . ?
H3AA C3A H3AB 108.3 . . ?
N01T C1A H1AA 109.2 . . ?
N01T C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C3B C1A N01T 112.2(7) . . ?
C3B C1A H1AA 109.2 . . ?
C3B C1A H1AB 109.2 . . ?
N01M C3B C1A 105.7(7) . . ?
N01M C3B H3BA 110.6 . . ?
N01M C3B H3BB 110.6 . . ?
C1A C3B H3BA 110.6 . . ?
C1A C3B H3BB 110.6 . . ?
H3BA C3B H3BB 108.7 . . ?

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
Zn01 N01L C025 C02B 25.3(5) . . . . ?
Zn01 N01M C3A C1 44.8(10) . . . . ?
Zn01 N01M C3B C1A -34.6(10) . . . . ?
Zn01 N01T C1 C3A 43.1(12) . . . . ?
Zn01 N01T C1A C3B -38.9(11) . . . . ?
Zn01 N01V C022 C020 175.2(3) . . . . ?
Zn01 N024 C02B C025 28.5(8) . . . . ?
Zn02 N01N C026 C023 44.3(4) . . . . ?
Zn02 N01O C027 C028 72.3(4) . . . . ?
Zn02 N01Q C029 C02A -29.4(5) . . . . ?
Zn02 N01U C023 C026 35.4(4) . . . . ?
Zn02 N01Z C02A C029 -48.6(5) . . . . ?
V003 V00A O00Q V009 -123.8(3) . . . . ?
V003 V00A O012 V00C -49.3(3) . . . . ?
V003 V00H O00W V009 118.4(3) . . . . ?
V003 V00H O011 V00D 45.4(3) . . . . ?
V004 V00C O012 V00A 48.6(3) . . . . ?
V005 V00E O013 V00B -49.7(3) . . . . ?
V006 V00A O00Q V003 25.96(12) . . . . ?
V006 V00A O00Q V009 -97.8(2) . . . . ?
V006 V00A O012 V00C 50.6(3) . . . . ?
V007 V00C O012 V00A -50.4(2) . . . . ?
V007 V00E O013 V00B 50.2(3) . . . . ?
V008 V00H O00W V003 -22.88(12) . . . . ?
V008 V00H O00W V009 95.48(19) . . . . ?
V008 V00H O011 V00D -53.5(2) . . . . ?
V009 V004 O00V V005 -69.6(3) . . . . ?
V009 V004 O00V V00D 31.79(12) . . . . ?
V009 V004 O00X V00D -146.69(17) . . . . ?
V00A V006 O00Z V00B -130.25(7) . . . . ?
V00A V006 O00Z V00F 13.43(13) . . . . ?
V00A V006 O010 V008 21.5(3) . . . . ?
V00A V006 O010 V00B 119.38(8) . . . . ?
V00B V006 O00Z V00F 143.67(17) . . . . ?
V00B V006 O010 V008 -97.9(3) . . . . ?
V00B V008 O010 V006 97.8(3) . . . . ?
V00C V004 O00V V005 21.1(3) . . . . ?
V00C V004 O00V V00D 122.50(7) . . . . ?
V00C V004 O00X V009 14.96(13) . . . . ?
V00C V004 O00X V00D -131.74(7) . . . . ?
V00D V004 O00V V005 -101.4(3) . . . . ?
V00D V004 O00X V009 146.69(17) . . . . ?
V00D V005 O00K V007 -2.8(3) . . . . ?
V00D V005 O00K V00E 114.89(9) . . . . ?
V00D V005 O00V V004 100.9(3) . . . . ?
V00E V005 O00K V007 -117.7(3) . . . . ?
V00E V005 O00V V004 -16.8(3) . . . . ?
V00E V005 O00V V00D -117.79(8) . . . . ?
V00F V006 O00Z V00B -143.67(17) . . . . ?
V00F V006 O010 V008 -66.9(3) . . . . ?
V00F V006 O010 V00B 30.95(12) . . . . ?
V00G V005 O00K V007 -92.1(2) . . . . ?
V00G V005 O00K V00E 25.56(12) . . . . ?
V00G V005 O00V V004 70.8(3) . . . . ?
V00G V005 O00V V00D -30.10(12) . . . . ?
V00G V008 O010 V006 67.3(3) . . . . ?
V00G V008 O010 V00B -30.54(12) . . . . ?
V00H V008 O010 V006 -20.9(3) . . . . ?
V00H V008 O010 V00B -118.72(8) . . . . ?
O00J V005 O00K V007 -60.6(3) . . . . ?
O00J V005 O00K V00E 57.1(2) . . . . ?
O00J V005 O00V V004 98.5(3) . . . . ?
O00J V005 O00V V00D -2.39(11) . . . . ?
O00K V005 O00V V004 -44.0(3) . . . . ?
O00K V005 O00V V00D -144.94(11) . . . . ?
O00K V00E O013 V00B -1.4(4) . . . . ?
O00L V008 O010 V006 24.2(4) . . . . ?
O00L V008 O010 V00B -73.6(2) . . . . ?
O00L V00H O00W V003 -56.1(2) . . . . ?
O00L V00H O00W V009 62.2(3) . . . . ?
O00L V00H O011 V00D -71.5(2) . . . . ?
O00M V006 O00Z V00B -150.96(12) . . . . ?
O00M V006 O00Z V00F -7.28(11) . . . . ?
O00M V006 O010 V008 -24.0(4) . . . . ?
O00M V006 O010 V00B 73.8(2) . . . . ?
O00M V00A O00Q V003 60.51(19) . . . . ?
O00M V00A O00Q V009 -63.3(3) . . . . ?
O00M V00A O012 V00C 69.9(2) . . . . ?
O00N V008 O010 V006 -48.2(3) . . . . ?
O00N V008 O010 V00B -145.96(11) . . . . ?
O00N V00H O00W V003 0.90(11) . . . . ?
O00N V00H O00W V009 119.3(2) . . . . ?
O00N V00H O011 V00D -9.1(4) . . . . ?
O00O V004 O00V V005 -27.7(4) . . . . ?
O00O V004 O00V V00D 73.7(2) . . . . ?
O00O V004 O00X V009 -5.38(11) . . . . ?
O00O V004 O00X V00D -152.08(12) . . . . ?
O00O V00C O012 V00A 67.1(2) . . . . ?
O00P V00E O013 V00B 70.4(2) . . . . ?
O00Q V00A O012 V00C -66.2(2) . . . . ?
O00R V004 O00V V005 45.4(3) . . . . ?
O00R V004 O00V V00D 146.78(11) . . . . ?
O00R V004 O00X V009 53.0(2) . . . . ?
O00R V004 O00X V00D -93.67(18) . . . . ?
O00R V00C O012 V00A 0.6(4) . . . . ?
O00S V006 O00Z V00B -94.94(19) . . . . ?
O00S V006 O00Z V00F 48.7(2) . . . . ?
O00S V006 O010 V008 48.8(3) . . . . ?
O00S V006 O010 V00B 146.70(11) . . . . ?
O00S V00A O00Q V003 0.70(11) . . . . ?
O00S V00A O00Q V009 -123.1(2) . . . . ?
O00S V00A O012 V00C 2.6(5) . . . . ?
O00T V005 O00K V007 -117.7(2) . . . . ?
O00T V005 O00K V00E 0.00(11) . . . . ?
O00T V005 O00V V004 31.3(4) . . . . ?
O00T V005 O00V V00D -69.6(2) . . . . ?
O00T V00E O013 V00B -69.1(2) . . . . ?
O00U V00C O012 V00A -69.3(2) . . . . ?
O00V V004 O00X V009 141.56(12) . . . . ?
O00V V004 O00X V00D -5.13(12) . . . . ?
O00V V005 O00K V007 27.8(2) . . . . ?
O00V V005 O00K V00E 145.45(12) . . . . ?
O00W V00H O011 V00D 65.8(2) . . . . ?
O00X V004 O00V V005 -96.5(3) . . . . ?
O00X V004 O00V V00D 4.86(11) . . . . ?
O00Y V008 O010 V006 94.4(3) . . . . ?
O00Y V008 O010 V00B -3.38(11) . . . . ?
O00Z V006 O010 V008 -94.8(3) . . . . ?
O00Z V006 O010 V00B 3.07(11) . . . . ?
O010 V006 O00Z V00B -3.22(12) . . . . ?
O010 V006 O00Z V00F 140.45(13) . . . . ?
O011 V00H O00W V003 -155.25(13) . . . . ?
O011 V00H O00W V009 -36.9(2) . . . . ?
O012 V00A O00Q V003 158.81(13) . . . . ?
O012 V00A O00Q V009 35.0(2) . . . . ?
O015 V005 O00K V007 136.2(2) . . . . ?
O015 V005 O00K V00E -106.17(13) . . . . ?
O015 V005 O00V V004 -151.7(3) . . . . ?
O015 V005 O00V V00D 107.40(13) . . . . ?
O018 V004 O00V V005 153.6(3) . . . . ?
O018 V004 O00V V00D -104.96(13) . . . . ?
O018 V004 O00X V009 -111.73(14) . . . . ?
O018 V004 O00X V00D 101.57(13) . . . . ?
O01C V008 O010 V006 -157.3(3) . . . . ?
O01C V008 O010 V00B 104.91(13) . . . . ?
O01D V00H O00W V003 97.73(14) . . . . ?
O01D V00H O00W V009 -143.9(2) . . . . ?
O01D V00H O011 V00D 178.7(2) . . . . ?
O01E V006 O00Z V00B 103.08(13) . . . . ?
O01E V006 O00Z V00F -113.25(14) . . . . ?
O01E V006 O010 V008 156.5(3) . . . . ?
O01E V006 O010 V00B -105.63(13) . . . . ?
O01F V00E O013 V00B -178.7(2) . . . . ?
O01G V00A O00Q V003 -95.56(15) . . . . ?
O01G V00A O00Q V009 140.7(2) . . . . ?
O01G V00A O012 V00C -178.1(2) . . . . ?
O01H V00C O012 V00A 179.8(2) . . . . ?
N01L C025 C02B N024 -37.1(8) . . . . ?
N01O C027 C028 N01X -166.0(4) . . . . ?
N01P C020 C022 N01V 172.3(3) . . . . ?
N01Q C029 C02A N01Z 54.4(6) . . . . ?
N01T C1 C3A N01M -59.7(14) . . . . ?
N01T C1A C3B N01M 47.8(12) . . . . ?
N01U C023 C026 N01N -54.1(5) . . . . ?
N021 C02C C02D N01W -80.3(5) . . . . ?

_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
;
