# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_polzn1a
_database_code_depnum_ccdc_archive 'CCDC 2213981'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_polzn1a             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The structure shows a weak diffraction due to the presence of disordered solvent molecules.
;
_vrf_PLAT020_polzn1a             
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.383 Report
RESPONSE: This is the result of poor data due to weak diffraction
;
_vrf_PLAT201_polzn1a             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         65 Report
RESPONSE: This is the result of poor data due to weak diffraction
;
# Added during the CSD deposition process: Wednesday 19 October 2022 11:20 AM
# end Validation Reply Form

_audit_creation_date             2022-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H30 N12 O21 V6 Zn, 1.75(C3 H7 N O), C2 H3 N'
_chemical_formula_sum            'C39.25 H45.25 N14.75 O22.75 V6 Zn'
_chemical_formula_weight         1458.66
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2016(16)
_cell_length_b                   27.457(4)
_cell_length_c                   18.236(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.503(13)
_cell_angle_gamma                90
_cell_volume                     6369.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    932
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.0390
_cell_measurement_theta_min      3.8680
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3828
_diffrn_reflns_av_unetI/netI     0.2483
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51146
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         3.237
_diffrn_ambient_temperature      393.15
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00   -9.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.8880  -64.0000   53.3253 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00    4.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.8880  -65.0000  125.5766 71

#__ type_ start__ end____ width___ exp.time_
  3 omega  -83.00    6.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.8880  -68.0000 -127.3603 89

#__ type_ start__ end____ width___ exp.time_
  4 omega  -84.00   -9.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.8880  -57.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       15.6692  -67.0000    8.8736 85

#__ type_ start__ end____ width___ exp.time_
  6 omega  -34.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       15.6692  -67.0000 -163.7472 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -47.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       15.6692  -67.0000  -62.6868 87

#__ type_ start__ end____ width___ exp.time_
  8 omega  -49.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       15.6692  -67.0000  115.2813 89
;
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_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                2989
_reflns_number_total             6645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.1233
_refine_ls_restrained_S_all      0.992
_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)+(0.1492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2764
_refine_ls_wR_factor_ref         0.3306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C22S(0.75) H22C(0.75) H22D(0.75) H22E(0.75) N21S(0.75) C23S(0.75)
 H23A(0.75) H23B(0.75) H23C(0.75) O25S(0.75) C24S(0.75) H24S(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C20(H20A,H20B), C52(H52A,H52B), C50(H50A,
 H50B), C51(H51A,H51B)
3.b Me refined with riding coordinates:
 C22S(H22C,H22D,H22E), C12S(H12A,H12B,H12C), C13S(H13A,H13B,H13C), C23S(H23A,
 H23B,H23C)
3.c Aromatic/amide H refined with riding coordinates:
 N48(H48), C41(H41), N18(H18), C3(H3), C14(H14), C11(H11), C15(H15), C40(H40),
 C39(H39), C33(H33), C5(H5), C16(H16), C35(H35), C9(H9), C46(H46), C44(H44),
 C45(H45), C10(H10), C14S(H14S), C24S(H24S)
3.d Idealised Me refined as rotating group:
 C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.23991(18) 0.65642(10) 0.78352(13) 0.0452(8) Uani 1 1 d . . . . .
V4 V 0.8829(2) 0.63576(13) 0.29124(17) 0.0362(11) Uani 1 1 d . . . . .
V2 V 0.5665(2) 0.70462(14) 0.25494(19) 0.0409(11) Uani 1 1 d . . . . .
V6 V 0.6798(3) 0.60194(13) 0.32226(19) 0.0394(11) Uani 1 1 d . . . . .
V5 V 0.6551(2) 0.63458(15) 0.16086(18) 0.0425(12) Uani 1 1 d . . . . .
V3 V 0.7931(3) 0.70713(14) 0.38365(19) 0.0431(11) Uani 1 1 d . . . . .
V1 V 0.7676(3) 0.73965(14) 0.2215(2) 0.0418(11) Uani 1 1 d . . . . .
O19 O 0.7253(9) 0.6689(4) 0.2742(6) 0.032(3) Uiso 1 1 d . . . . .
O11 O 0.8108(9) 0.6135(4) 0.1872(6) 0.033(3) Uiso 1 1 d . . . . .
O13 O 0.6421(9) 0.7273(4) 0.3590(6) 0.033(3) Uiso 1 1 d . . . . .
O16 O 0.7361(9) 0.6444(5) 0.4145(7) 0.039(4) Uiso 1 1 d . . . . .
O2 O 0.4534(10) 0.7274(5) 0.2524(7) 0.044(4) Uiso 1 1 d . . . . .
N37 N 1.1379(10) 0.7371(5) -0.1492(8) 0.025(4) Uiso 1 1 d . . . . .
O10 O 0.7152(9) 0.6966(4) 0.1319(6) 0.033(3) Uiso 1 1 d . . . . .
O4 O 0.9968(8) 0.6150(4) 0.2949(6) 0.029(3) Uiso 1 1 d . . . . .
O9 O 0.8968(9) 0.6981(4) 0.2347(6) 0.031(3) Uiso 1 1 d . . . . .
O7 O 0.6283(9) 0.7534(5) 0.2164(7) 0.042(4) Uiso 1 1 d . . . . .
N38 N 1.2153(11) 0.7300(6) -0.1890(8) 0.027(4) Uiso 1 1 d . . . . .
N13 N 0.4066(11) 0.6541(6) 0.8333(8) 0.036(4) Uiso 1 1 d . . . . .
N12 N 0.4625(11) 0.6605(5) 0.7788(8) 0.029(4) Uiso 1 1 d . . . . .
O15 O 0.5498(8) 0.6431(4) 0.3102(6) 0.030(3) Uiso 1 1 d . . . . .
O3 O 0.8299(10) 0.7325(5) 0.4654(7) 0.050(4) Uiso 1 1 d . . . . .
O6 O 0.6429(10) 0.5574(5) 0.3648(7) 0.052(4) Uiso 1 1 d . . . . .
O5 O 0.6202(10) 0.6121(5) 0.0788(7) 0.058(4) Uiso 1 1 d . . . . .
O8 O 0.8125(10) 0.7558(5) 0.3205(7) 0.048(4) Uiso 1 1 d . . . . .
O1 O 0.8028(10) 0.7843(5) 0.1766(7) 0.052(4) Uiso 1 1 d . . . . .
N31 N 1.1361(11) 0.6540(6) -0.1454(8) 0.032(4) Uiso 1 1 d . . . . .
O17 O 0.8201(9) 0.5870(4) 0.3318(6) 0.034(3) Uiso 1 1 d . . . . .
O12 O 0.5411(9) 0.6684(4) 0.1682(6) 0.034(3) Uiso 1 1 d . . . . .
O14 O 0.9090(9) 0.6734(4) 0.3773(6) 0.033(3) Uiso 1 1 d . . . . .
N48 N 0.9372(12) 0.6664(5) 0.0507(8) 0.038(4) Uiso 1 1 d . . . . .
H48 H 0.995318 0.682364 0.062187 0.045 Uiso 1 1 calc R . . . .
O53 O 0.8360(10) 0.6195(5) -0.0413(7) 0.047(4) Uiso 1 1 d . . . . .
N43 N 1.2176(12) 0.5794(6) -0.1989(9) 0.044(5) Uiso 1 1 d . . . . .
N1 N 0.3029(12) 0.6635(6) 0.6928(9) 0.042(5) Uiso 1 1 d . . . . .
N7 N 0.1348(14) 0.6607(7) 0.6159(10) 0.059(5) Uiso 1 1 d . . . . .
O18 O 0.6338(10) 0.5845(5) 0.2222(7) 0.049(4) Uiso 1 1 d . . . . .
N8 N 0.1081(11) 0.6599(6) 0.6842(8) 0.035(4) Uiso 1 1 d . . . . .
C19 C 0.5690(14) 0.6731(7) 0.4367(10) 0.030(5) Uiso 1 1 d . . . . .
C2 C 0.2431(15) 0.6679(7) 0.6211(11) 0.041(6) Uiso 1 1 d . . . . .
O23 O 0.3782(11) 0.7158(5) 0.4526(8) 0.057(4) Uiso 1 1 d . . . . .
C36 C 1.1046(13) 0.6112(7) -0.1281(9) 0.023(5) Uiso 1 1 d . . . . .
C41 C 1.1178(14) 0.7833(7) -0.1435(10) 0.030(5) Uiso 1 1 d . . . . .
H41 H 1.069432 0.795789 -0.119584 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4086(14) 0.6690(7) 0.7007(10) 0.032(5) Uiso 1 1 d . . . . .
C21 C 0.5834(14) 0.7259(7) 0.4161(10) 0.036(5) Uiso 1 1 d . . . . .
H21A H 0.515275 0.741175 0.396300 0.043 Uiso 1 1 calc R . . . .
H21B H 0.621171 0.743629 0.461096 0.043 Uiso 1 1 calc R . . . .
N18 N 0.5234(11) 0.6702(5) 0.5036(8) 0.038(4) Uiso 1 1 d . . . . .
H18 H 0.557389 0.654748 0.543730 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2812(13) 0.6763(6) 0.5572(10) 0.022(5) Uiso 1 1 d . . . . .
H3 H 0.237700 0.678407 0.507875 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4799(14) 0.6463(7) 0.9022(11) 0.043(6) Uiso 1 1 d . . . . .
H14 H 0.465676 0.642420 0.949159 0.052 Uiso 1 1 calc R . . . .
C32 C 1.1051(14) 0.6934(7) -0.1248(10) 0.035(5) Uiso 1 1 d . . . . .
N42 N 1.1467(13) 0.5715(7) -0.1567(9) 0.054(5) Uiso 1 1 d . . . . .
C4 C 0.3877(16) 0.6810(8) 0.5742(11) 0.047(6) Uiso 1 1 d . . . . .
C49 C 0.8793(14) 0.6675(7) 0.1074(10) 0.032(5) Uiso 1 1 d . . . . .
C34 C 0.9959(13) 0.6471(7) -0.0617(10) 0.031(5) Uiso 1 1 d . . . . .
C11 C 0.0529(15) 0.6588(7) 0.5511(11) 0.044(6) Uiso 1 1 d . . . . .
H11 H 0.056259 0.657695 0.500797 0.053 Uiso 1 1 calc R . . . .
C15 C 0.5798(15) 0.6453(7) 0.8887(11) 0.039(5) Uiso 1 1 d . . . . .
H15 H 0.643077 0.638778 0.924524 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5032(13) 0.6476(7) 0.3743(9) 0.026(5) Uiso 1 1 d . . . . .
H22A H 0.436491 0.664445 0.357477 0.031 Uiso 1 1 calc R . . . .
H22B H 0.489509 0.615255 0.390933 0.031 Uiso 1 1 calc R . . . .
C17 C 0.4313(14) 0.6908(7) 0.5027(10) 0.031(5) Uiso 1 1 d . . . . .
C40 C 1.1780(14) 0.8103(8) -0.1778(10) 0.037(5) Uiso 1 1 d . . . . .
H40 H 1.182649 0.843916 -0.181814 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6796(15) 0.6492(8) 0.4705(11) 0.053(6) Uiso 1 1 d . . . . .
H20A H 0.719892 0.669061 0.512106 0.063 Uiso 1 1 calc R . . . .
H20B H 0.670549 0.617290 0.490627 0.063 Uiso 1 1 calc R . . . .
C52 C 0.8627(14) 0.6142(7) 0.1265(10) 0.031(5) Uiso 1 1 d . . . . .
H52A H 0.819740 0.597692 0.081922 0.037 Uiso 1 1 calc R . . . .
H52B H 0.929872 0.597572 0.142521 0.037 Uiso 1 1 calc R . . . .
C39 C 1.2312(16) 0.7734(8) -0.2054(12) 0.054(7) Uiso 1 1 d . . . . .
H39 H 1.276748 0.780729 -0.234955 0.065 Uiso 1 1 calc R . . . .
C50 C 0.7758(14) 0.6920(8) 0.0781(11) 0.045(6) Uiso 1 1 d . . . . .
H50A H 0.787633 0.724292 0.060417 0.054 Uiso 1 1 calc R . . . .
H50B H 0.735002 0.673850 0.034534 0.054 Uiso 1 1 calc R . . . .
C51 C 0.9443(15) 0.6982(7) 0.1721(10) 0.039(6) Uiso 1 1 d . . . . .
H51A H 1.015066 0.685171 0.188783 0.047 Uiso 1 1 calc R . . . .
H51B H 0.948684 0.731320 0.154684 0.047 Uiso 1 1 calc R . . . .
C33 C 1.0253(13) 0.6928(7) -0.0815(9) 0.033(5) Uiso 1 1 d . . . . .
H33 H 0.996385 0.721275 -0.068341 0.039 Uiso 1 1 calc R . . . .
N11S N 0.3953(18) 0.5116(10) 0.0638(13) 0.097(7) Uiso 1 1 d . . . . .
C5 C 0.4544(14) 0.6761(6) 0.6442(10) 0.033(5) Uiso 1 1 d . . . . .
H5 H 0.527006 0.677435 0.652580 0.039 Uiso 1 1 calc R . . . .
C16 C 0.5671(17) 0.6557(8) 0.8130(12) 0.059(7) Uiso 1 1 d . . . . .
H16 H 0.620889 0.658996 0.789225 0.071 Uiso 1 1 calc R . . . .
C35 C 1.0308(16) 0.6082(9) -0.0858(12) 0.060(7) Uiso 1 1 d . . . . .
H35 H 1.006762 0.577935 -0.075074 0.072 Uiso 1 1 calc R . . . .
C9 C 0.0011(16) 0.6565(8) 0.6567(12) 0.053(6) Uiso 1 1 d . . . . .
H9 H -0.043037 0.653012 0.688517 0.064 Uiso 1 1 calc R . . . .
C46 C 1.1330(17) 0.5225(9) -0.1538(12) 0.065(7) Uiso 1 1 d . . . . .
H46 H 1.088606 0.506441 -0.129866 0.078 Uiso 1 1 calc R . . . .
C47 C 0.9146(16) 0.6448(8) -0.0154(12) 0.045(6) Uiso 1 1 d . . . . .
O15S O 0.3037(17) 0.5795(8) -0.0009(12) 0.124(7) Uiso 1 1 d . . . . .
C44 C 1.2413(18) 0.5369(9) -0.2222(14) 0.074(8) Uiso 1 1 d . . . . .
H44 H 1.283607 0.532156 -0.254976 0.089 Uiso 1 1 calc R . . . .
N1S N 0.1582(15) 0.7111(7) 0.0948(10) 0.066(6) Uiso 1 1 d . . . . .
C45 C 1.1963(18) 0.5012(10) -0.1925(13) 0.079(8) Uiso 1 1 d . . . . .
H45 H 1.206342 0.468001 -0.197318 0.095 Uiso 1 1 calc R . . . .
C10 C -0.037(2) 0.6588(9) 0.5782(14) 0.083(8) Uiso 1 1 d . . . . .
H10 H -0.106704 0.659982 0.549730 0.100 Uiso 1 1 calc R . . . .
C14S C 0.386(3) 0.5569(13) 0.0471(18) 0.119(11) Uiso 1 1 d . . . . .
H14S H 0.443084 0.576541 0.070655 0.143 Uiso 1 1 calc R . . . .
C3S C 0.3226(18) 0.6904(9) 0.0416(13) 0.078(8) Uiso 1 1 d . . . . .
H3SA H 0.318999 0.710131 -0.002513 0.117 Uiso 1 1 calc GR . . . .
H3SB H 0.313749 0.656763 0.026801 0.117 Uiso 1 1 calc GR . . . .
H3SC H 0.389696 0.694769 0.077671 0.117 Uiso 1 1 calc GR . . . .
C2S C 0.238(2) 0.7051(9) 0.0768(13) 0.068(7) Uiso 1 1 d . . . . .
C22S C 1.141(2) 0.4612(12) 0.4813(18) 0.081(11) Uiso 0.75 1 d . . P . .
H22C H 1.200119 0.475073 0.518294 0.121 Uiso 0.75 1 calc R . P . .
H22D H 1.098963 0.442898 0.506711 0.121 Uiso 0.75 1 calc R . P . .
H22E H 1.166588 0.440060 0.448058 0.121 Uiso 0.75 1 calc R . P . .
C12S C 0.493(2) 0.4919(12) 0.1134(18) 0.140(13) Uiso 1 1 d . . . . .
H12A H 0.485808 0.457497 0.119690 0.211 Uiso 1 1 calc R . . . .
H12B H 0.550008 0.497788 0.090830 0.211 Uiso 1 1 calc R . . . .
H12C H 0.508112 0.507590 0.162209 0.211 Uiso 1 1 calc R . . . .
C13S C 0.309(2) 0.4790(12) 0.0334(17) 0.132(12) Uiso 1 1 d . . . . .
H13A H 0.328026 0.446502 0.051312 0.198 Uiso 1 1 calc R . . . .
H13B H 0.248650 0.489187 0.049860 0.198 Uiso 1 1 calc R . . . .
H13C H 0.291363 0.479448 -0.021167 0.198 Uiso 1 1 calc R . . . .
N21S N 1.077(3) 0.5011(14) 0.436(2) 0.129(13) Uiso 0.75 1 d . . P . .
C23S C 0.990(3) 0.4822(15) 0.381(2) 0.133(16) Uiso 0.75 1 d . . P . .
H23A H 0.996867 0.447488 0.378505 0.199 Uiso 0.75 1 calc R . P . .
H23B H 0.926958 0.490241 0.394440 0.199 Uiso 0.75 1 calc R . P . .
H23C H 0.987980 0.496082 0.332082 0.199 Uiso 0.75 1 calc R . P . .
O25S O 1.173(3) 0.5698(15) 0.508(2) 0.195(16) Uiso 0.75 1 d . . P . .
C24S C 1.103(3) 0.5522(17) 0.460(2) 0.115(15) Uiso 0.75 1 d . . P . .
H24S H 1.055042 0.574925 0.432599 0.138 Uiso 0.75 1 calc R . P . .


_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
Zn1 N38 2.128(15) 1_456 ?
Zn1 N13 2.145(14) . ?
Zn1 N31 2.125(15) 1_456 ?
Zn1 N43 2.170(17) 1_456 ?
Zn1 N1 2.051(16) . ?
Zn1 N8 2.153(14) . ?
V4 V6 3.029(5) . ?
V4 V3 3.025(5) . ?
V4 O19 2.215(12) . ?
V4 O11 1.978(11) . ?
V4 O4 1.593(11) . ?
V4 O9 2.033(12) . ?
V4 O17 1.831(12) . ?
V4 O14 1.834(12) . ?
V2 V5 3.014(5) . ?
V2 V1 3.035(5) . ?
V2 O19 2.255(12) . ?
V2 O13 1.993(12) . ?
V2 O2 1.609(13) . ?
V2 O7 1.807(13) . ?
V2 O15 2.009(12) . ?
V2 O12 1.823(12) . ?
V6 V5 3.010(5) . ?
V6 O19 2.189(12) . ?
V6 O16 2.018(12) . ?
V6 O15 2.018(11) . ?
V6 O6 1.592(14) . ?
V6 O17 1.859(12) . ?
V6 O18 1.826(13) . ?
V5 O19 2.235(12) . ?
V5 O11 2.065(11) . ?
V5 O10 2.007(12) . ?
V5 O5 1.570(13) . ?
V5 O12 1.804(12) . ?
V5 O18 1.841(13) . ?
V3 V1 3.021(5) . ?
V3 O19 2.221(12) . ?
V3 O13 2.001(12) . ?
V3 O16 2.017(13) . ?
V3 O3 1.599(13) . ?
V3 O8 1.826(13) . ?
V3 O14 1.818(12) . ?
V1 O19 2.301(12) . ?
V1 O10 1.985(12) . ?
V1 O9 2.012(12) . ?
V1 O7 1.855(12) . ?
V1 O8 1.798(13) . ?
V1 O1 1.610(14) . ?
O11 C52 1.450(19) . ?
O13 C21 1.46(2) . ?
O16 C20 1.42(2) . ?
N37 N38 1.417(18) . ?
N37 C41 1.31(2) . ?
N37 C32 1.39(2) . ?
O10 C50 1.43(2) . ?
O9 C51 1.44(2) . ?
N38 C39 1.26(2) . ?
N13 N12 1.397(18) . ?
N13 C14 1.38(2) . ?
N12 C6 1.43(2) . ?
N12 C16 1.36(2) . ?
O15 C22 1.464(18) . ?
N31 C36 1.31(2) . ?
N31 C32 1.25(2) . ?
N48 H48 0.8600 . ?
N48 C49 1.44(2) . ?
N48 C47 1.31(2) . ?
O53 C47 1.23(2) . ?
N43 N42 1.38(2) . ?
N43 C44 1.31(3) . ?
N1 C2 1.34(2) . ?
N1 C6 1.37(2) . ?
N7 N8 1.38(2) . ?
N7 C2 1.42(2) . ?
N7 C11 1.37(2) . ?
N8 C9 1.37(2) . ?
C19 C21 1.52(2) . ?
C19 N18 1.50(2) . ?
C19 C22 1.42(2) . ?
C19 C20 1.57(2) . ?
C2 C3 1.41(2) . ?
O23 C17 1.207(19) . ?
C36 N42 1.39(2) . ?
C36 C35 1.40(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.35(2) . ?
C6 C5 1.34(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N18 H18 0.8600 . ?
N18 C17 1.34(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.36(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.40(2) . ?
C32 C33 1.48(2) . ?
N42 C46 1.36(2) . ?
C4 C17 1.58(3) . ?
C4 C5 1.35(2) . ?
C49 C52 1.53(2) . ?
C49 C50 1.49(2) . ?
C49 C51 1.51(2) . ?
C34 C33 1.39(2) . ?
C34 C35 1.29(2) . ?
C34 C47 1.53(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.40(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.38(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C39 1.40(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C39 H39 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C33 H33 0.9300 . ?
N11S C14S 1.28(3) . ?
N11S C12S 1.47(3) . ?
N11S C13S 1.44(3) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.39(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.36(3) . ?
O15S C14S 1.35(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.33(3) . ?
N1S C2S 1.19(3) . ?
C45 H45 0.9300 . ?
C10 H10 0.9300 . ?
C14S H14S 0.9300 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C3S C2S 1.49(3) . ?
C22S H22C 0.9600 . ?
C22S H22D 0.9600 . ?
C22S H22E 0.9600 . ?
C22S N21S 1.50(4) . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C13S H13A 0.9600 . ?
C13S H13B 0.9600 . ?
C13S H13C 0.9600 . ?
N21S C23S 1.40(4) . ?
N21S C24S 1.49(5) . ?
C23S H23A 0.9600 . ?
C23S H23B 0.9600 . ?
C23S H23C 0.9600 . ?
O25S C24S 1.20(4) . ?
C24S H24S 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N38 Zn1 N13 97.6(6) 1_456 . ?
N38 Zn1 N31 73.9(6) 1_456 1_456 ?
N38 Zn1 N43 148.8(6) 1_456 1_456 ?
N38 Zn1 N8 90.9(5) 1_456 . ?
N13 Zn1 N43 94.2(6) . 1_456 ?
N13 Zn1 N8 149.8(6) . . ?
N31 Zn1 N13 119.8(5) 1_456 . ?
N31 Zn1 N43 75.2(6) 1_456 1_456 ?
N31 Zn1 N8 90.4(5) 1_456 . ?
N1 Zn1 N38 102.7(6) . 1_456 ?
N1 Zn1 N13 75.7(6) . . ?
N1 Zn1 N31 164.3(6) . 1_456 ?
N1 Zn1 N43 108.2(6) . 1_456 ?
N1 Zn1 N8 74.2(6) . . ?
N8 Zn1 N43 93.2(6) . 1_456 ?
V3 V4 V6 66.22(11) . . ?
O19 V4 V6 46.2(3) . . ?
O19 V4 V3 47.1(3) . . ?
O11 V4 V6 82.1(4) . . ?
O11 V4 V3 125.1(4) . . ?
O11 V4 O19 78.5(5) . . ?
O11 V4 O9 81.9(5) . . ?
O4 V4 V6 139.1(5) . . ?
O4 V4 V3 135.5(4) . . ?
O4 V4 O19 173.5(5) . . ?
O4 V4 O11 97.9(5) . . ?
O4 V4 O9 96.3(5) . . ?
O4 V4 O17 104.2(6) . . ?
O4 V4 O14 101.9(5) . . ?
O9 V4 V6 123.9(3) . . ?
O9 V4 V3 80.8(4) . . ?
O9 V4 O19 78.0(4) . . ?
O17 V4 V6 35.1(4) . . ?
O17 V4 V3 87.8(4) . . ?
O17 V4 O19 81.3(5) . . ?
O17 V4 O11 90.5(5) . . ?
O17 V4 O9 158.9(5) . . ?
O17 V4 O14 93.9(5) . . ?
O14 V4 V6 89.2(4) . . ?
O14 V4 V3 33.9(4) . . ?
O14 V4 O19 81.0(5) . . ?
O14 V4 O11 158.1(5) . . ?
O14 V4 O9 86.4(5) . . ?
V5 V2 V1 66.07(12) . . ?
O19 V2 V5 47.6(3) . . ?
O19 V2 V1 48.9(3) . . ?
O13 V2 V5 124.8(4) . . ?
O13 V2 V1 81.4(4) . . ?
O13 V2 O19 77.3(5) . . ?
O13 V2 O15 83.1(5) . . ?
O2 V2 V5 136.9(5) . . ?
O2 V2 V1 136.5(5) . . ?
O2 V2 O19 172.3(6) . . ?
O2 V2 O13 97.5(6) . . ?
O2 V2 O7 102.2(6) . . ?
O2 V2 O15 96.7(6) . . ?
O2 V2 O12 103.5(6) . . ?
O7 V2 V5 88.1(4) . . ?
O7 V2 V1 34.5(4) . . ?
O7 V2 O19 83.4(5) . . ?
O7 V2 O13 88.6(5) . . ?
O7 V2 O15 160.2(5) . . ?
O7 V2 O12 93.7(5) . . ?
O15 V2 V5 82.0(4) . . ?
O15 V2 V1 125.9(3) . . ?
O15 V2 O19 77.2(4) . . ?
O12 V2 V5 33.6(4) . . ?
O12 V2 V1 88.1(4) . . ?
O12 V2 O19 81.1(5) . . ?
O12 V2 O13 157.9(5) . . ?
O12 V2 O15 87.5(5) . . ?
V5 V6 V4 66.18(11) . . ?
O19 V6 V4 46.9(3) . . ?
O19 V6 V5 47.8(3) . . ?
O16 V6 V4 80.3(4) . . ?
O16 V6 V5 124.2(4) . . ?
O16 V6 O19 76.6(5) . . ?
O15 V6 V4 125.3(4) . . ?
O15 V6 V5 82.0(3) . . ?
O15 V6 O19 78.6(5) . . ?
O15 V6 O16 83.1(5) . . ?
O6 V6 V4 136.7(5) . . ?
O6 V6 V5 137.5(5) . . ?
O6 V6 O19 172.9(6) . . ?
O6 V6 O16 97.5(6) . . ?
O6 V6 O15 96.9(6) . . ?
O6 V6 O17 102.2(6) . . ?
O6 V6 O18 102.8(6) . . ?
O17 V6 V4 34.5(4) . . ?
O17 V6 V5 90.1(4) . . ?
O17 V6 O19 81.4(5) . . ?
O17 V6 O16 85.0(5) . . ?
O17 V6 O15 158.6(5) . . ?
O18 V6 V4 88.2(4) . . ?
O18 V6 V5 35.0(4) . . ?
O18 V6 O19 82.8(5) . . ?
O18 V6 O16 159.1(6) . . ?
O18 V6 O15 89.5(5) . . ?
O18 V6 O17 95.4(5) . . ?
V6 V5 V2 65.82(11) . . ?
O19 V5 V2 48.1(3) . . ?
O19 V5 V6 46.5(3) . . ?
O11 V5 V2 124.1(3) . . ?
O11 V5 V6 81.3(3) . . ?
O11 V5 O19 76.2(4) . . ?
O10 V5 V2 81.3(4) . . ?
O10 V5 V6 124.2(4) . . ?
O10 V5 O19 77.9(5) . . ?
O10 V5 O11 81.9(5) . . ?
O5 V5 V2 137.2(5) . . ?
O5 V5 V6 138.0(6) . . ?
O5 V5 O19 172.3(6) . . ?
O5 V5 O11 97.6(6) . . ?
O5 V5 O10 96.8(6) . . ?
O5 V5 O12 103.5(6) . . ?
O5 V5 O18 103.4(7) . . ?
O12 V5 V2 34.0(4) . . ?
O12 V5 V6 87.4(4) . . ?
O12 V5 O19 82.1(5) . . ?
O12 V5 O11 157.8(5) . . ?
O12 V5 O10 88.8(5) . . ?
O12 V5 O18 94.2(6) . . ?
O18 V5 V2 89.1(4) . . ?
O18 V5 V6 34.7(4) . . ?
O18 V5 O19 81.1(5) . . ?
O18 V5 O11 87.3(5) . . ?
O18 V5 O10 158.2(5) . . ?
V1 V3 V4 66.66(11) . . ?
O19 V3 V4 46.9(3) . . ?
O19 V3 V1 49.2(3) . . ?
O13 V3 V4 124.7(4) . . ?
O13 V3 V1 81.6(4) . . ?
O13 V3 O19 77.9(5) . . ?
O13 V3 O16 82.9(5) . . ?
O16 V3 V4 80.4(4) . . ?
O16 V3 V1 124.9(4) . . ?
O16 V3 O19 75.9(5) . . ?
O3 V3 V4 137.3(5) . . ?
O3 V3 V1 135.3(5) . . ?
O3 V3 O19 173.2(6) . . ?
O3 V3 O13 97.2(6) . . ?
O3 V3 O16 98.9(6) . . ?
O3 V3 O8 102.2(7) . . ?
O3 V3 O14 103.3(6) . . ?
O8 V3 V4 88.9(4) . . ?
O8 V3 V1 33.3(4) . . ?
O8 V3 O19 82.5(5) . . ?
O8 V3 O13 87.4(5) . . ?
O8 V3 O16 157.7(5) . . ?
O14 V3 V4 34.2(4) . . ?
O14 V3 V1 87.9(4) . . ?
O14 V3 O19 81.1(5) . . ?
O14 V3 O13 158.7(5) . . ?
O14 V3 O16 88.0(5) . . ?
O14 V3 O8 94.0(6) . . ?
V3 V1 V2 65.42(11) . . ?
O19 V1 V2 47.6(3) . . ?
O19 V1 V3 47.0(3) . . ?
O10 V1 V2 81.1(4) . . ?
O10 V1 V3 123.5(4) . . ?
O10 V1 O19 76.7(5) . . ?
O10 V1 O9 81.9(5) . . ?
O9 V1 V2 123.7(4) . . ?
O9 V1 V3 81.2(3) . . ?
O9 V1 O19 76.4(4) . . ?
O7 V1 V2 33.5(4) . . ?
O7 V1 V3 87.7(4) . . ?
O7 V1 O19 81.1(5) . . ?
O7 V1 O10 87.6(5) . . ?
O7 V1 O9 156.8(6) . . ?
O8 V1 V2 87.0(4) . . ?
O8 V1 V3 33.8(4) . . ?
O8 V1 O19 80.8(5) . . ?
O8 V1 O10 157.1(6) . . ?
O8 V1 O9 88.7(5) . . ?
O8 V1 O7 93.3(6) . . ?
O1 V1 V2 136.9(5) . . ?
O1 V1 V3 138.7(5) . . ?
O1 V1 O19 172.0(6) . . ?
O1 V1 O10 96.9(6) . . ?
O1 V1 O9 98.1(6) . . ?
O1 V1 O7 103.7(6) . . ?
O1 V1 O8 105.1(7) . . ?
V4 O19 V2 178.2(6) . . ?
V4 O19 V5 95.6(5) . . ?
V4 O19 V1 94.7(4) . . ?
V2 O19 V1 83.5(4) . . ?
V6 O19 V4 86.9(4) . . ?
V6 O19 V2 94.8(4) . . ?
V6 O19 V5 85.7(4) . . ?
V6 O19 V3 97.2(5) . . ?
V6 O19 V1 178.1(6) . . ?
V5 O19 V2 84.3(4) . . ?
V5 O19 V1 93.2(4) . . ?
V3 O19 V4 86.0(4) . . ?
V3 O19 V2 94.0(5) . . ?
V3 O19 V5 176.8(6) . . ?
V3 O19 V1 83.8(4) . . ?
V4 O11 V5 109.3(6) . . ?
C52 O11 V4 121.6(10) . . ?
C52 O11 V5 117.6(9) . . ?
V2 O13 V3 110.0(6) . . ?
C21 O13 V2 116.5(10) . . ?
C21 O13 V3 121.4(10) . . ?
V3 O16 V6 110.1(6) . . ?
C20 O16 V6 120.3(11) . . ?
C20 O16 V3 115.3(12) . . ?
C41 N37 N38 111.3(15) . . ?
C41 N37 C32 136.6(17) . . ?
C32 N37 N38 112.1(15) . . ?
V1 O10 V5 111.4(6) . . ?
C50 O10 V5 116.1(11) . . ?
C50 O10 V1 118.8(11) . . ?
V1 O9 V4 110.4(6) . . ?
C51 O9 V4 121.4(11) . . ?
C51 O9 V1 116.0(10) . . ?
V2 O7 V1 111.9(7) . . ?
N37 N38 Zn1 115.3(11) . 1_654 ?
C39 N38 Zn1 142.9(15) . 1_654 ?
C39 N38 N37 100.4(16) . . ?
N12 N13 Zn1 111.8(10) . . ?
C14 N13 Zn1 141.1(13) . . ?
C14 N13 N12 106.9(14) . . ?
N13 N12 C6 120.8(14) . . ?
C16 N12 N13 109.0(15) . . ?
C16 N12 C6 130.2(16) . . ?
V2 O15 V6 108.7(5) . . ?
C22 O15 V2 117.2(10) . . ?
C22 O15 V6 119.1(9) . . ?
V1 O8 V3 112.9(7) . . ?
C36 N31 Zn1 118.2(13) . 1_654 ?
C32 N31 Zn1 118.2(14) . 1_654 ?
C32 N31 C36 123.5(17) . . ?
V4 O17 V6 110.3(6) . . ?
V5 O12 V2 112.4(6) . . ?
V3 O14 V4 111.9(6) . . ?
C49 N48 H48 115.1 . . ?
C47 N48 H48 115.1 . . ?
C47 N48 C49 129.8(17) . . ?
N42 N43 Zn1 112.0(13) . 1_654 ?
C44 N43 Zn1 140.2(17) . 1_654 ?
C44 N43 N42 107.3(19) . . ?
C2 N1 Zn1 122.4(13) . . ?
C2 N1 C6 114.3(17) . . ?
C6 N1 Zn1 123.1(12) . . ?
N8 N7 C2 115.9(16) . . ?
C11 N7 N8 116.3(17) . . ?
C11 N7 C2 127.5(18) . . ?
V6 O18 V5 110.3(7) . . ?
N7 N8 Zn1 114.5(11) . . ?
C9 N8 Zn1 145.8(14) . . ?
C9 N8 N7 99.1(15) . . ?
C21 C19 C20 109.3(15) . . ?
N18 C19 C21 110.8(15) . . ?
N18 C19 C20 101.0(14) . . ?
C22 C19 C21 111.3(15) . . ?
C22 C19 N18 109.5(15) . . ?
C22 C19 C20 114.5(16) . . ?
N1 C2 N7 111.9(17) . . ?
N1 C2 C3 125.1(18) . . ?
C3 C2 N7 122.9(18) . . ?
N31 C36 N42 115.4(17) . . ?
N31 C36 C35 119.9(19) . . ?
N42 C36 C35 124.7(19) . . ?
N37 C41 H41 125.1 . . ?
N37 C41 C40 109.8(18) . . ?
C40 C41 H41 125.1 . . ?
N1 C6 N12 108.0(15) . . ?
C5 C6 N12 125.6(16) . . ?
C5 C6 N1 126.1(17) . . ?
O13 C21 C19 109.1(15) . . ?
O13 C21 H21A 109.9 . . ?
O13 C21 H21B 109.9 . . ?
C19 C21 H21A 109.9 . . ?
C19 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C19 N18 H18 119.1 . . ?
C17 N18 C19 121.9(16) . . ?
C17 N18 H18 119.1 . . ?
C2 C3 H3 123.1 . . ?
C4 C3 C2 113.7(17) . . ?
C4 C3 H3 123.1 . . ?
N13 C14 H14 126.1 . . ?
N13 C14 C15 107.8(18) . . ?
C15 C14 H14 126.1 . . ?
N37 C32 C33 120.7(18) . . ?
N31 C32 N37 119.8(18) . . ?
N31 C32 C33 119.2(19) . . ?
C36 N42 N43 119.1(18) . . ?
C46 N42 N43 107.1(19) . . ?
C46 N42 C36 134(2) . . ?
C3 C4 C17 114.2(17) . . ?
C5 C4 C3 125.3(19) . . ?
C5 C4 C17 120.4(18) . . ?
N48 C49 C52 106.1(15) . . ?
N48 C49 C50 111.4(15) . . ?
N48 C49 C51 105.8(15) . . ?
C50 C49 C52 109.8(16) . . ?
C50 C49 C51 107.7(16) . . ?
C51 C49 C52 116.1(15) . . ?
C33 C34 C47 117.8(18) . . ?
C35 C34 C33 121(2) . . ?
C35 C34 C47 121(2) . . ?
N7 C11 H11 128.0 . . ?
N7 C11 C10 104.0(19) . . ?
C10 C11 H11 128.0 . . ?
C14 C15 H15 126.2 . . ?
C16 C15 C14 107.7(18) . . ?
C16 C15 H15 126.2 . . ?
O15 C22 H22A 109.1 . . ?
O15 C22 H22B 109.1 . . ?
C19 C22 O15 112.6(14) . . ?
C19 C22 H22A 109.1 . . ?
C19 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O23 C17 N18 126.4(18) . . ?
O23 C17 C4 117.0(17) . . ?
N18 C17 C4 116.6(17) . . ?
C41 C40 H40 129.7 . . ?
C41 C40 C39 100.6(19) . . ?
C39 C40 H40 129.7 . . ?
O16 C20 C19 111.6(15) . . ?
O16 C20 H20A 109.3 . . ?
O16 C20 H20B 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O11 C52 C49 108.1(15) . . ?
O11 C52 H52A 110.1 . . ?
O11 C52 H52B 110.1 . . ?
C49 C52 H52A 110.1 . . ?
C49 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
N38 C39 C40 118(2) . . ?
N38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
O10 C50 C49 115.0(15) . . ?
O10 C50 H50A 108.5 . . ?
O10 C50 H50B 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
O9 C51 C49 109.9(15) . . ?
O9 C51 H51A 109.7 . . ?
O9 C51 H51B 109.7 . . ?
C49 C51 H51A 109.7 . . ?
C49 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C32 C33 H33 122.0 . . ?
C34 C33 C32 116.0(18) . . ?
C34 C33 H33 122.0 . . ?
C14S N11S C12S 121(3) . . ?
C14S N11S C13S 120(3) . . ?
C13S N11S C12S 119(3) . . ?
C6 C5 C4 115.3(18) . . ?
C6 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
N12 C16 C15 108.4(19) . . ?
N12 C16 H16 125.8 . . ?
C15 C16 H16 125.8 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120(2) . . ?
C34 C35 H35 119.8 . . ?
N8 C9 H9 122.4 . . ?
N8 C9 C10 115(2) . . ?
C10 C9 H9 122.4 . . ?
N42 C46 H46 126.4 . . ?
N42 C46 C45 107(2) . . ?
C45 C46 H46 126.4 . . ?
N48 C47 C34 118.0(18) . . ?
O53 C47 N48 125(2) . . ?
O53 C47 C34 117.1(18) . . ?
N43 C44 H44 124.7 . . ?
N43 C44 C45 111(2) . . ?
C45 C44 H44 124.7 . . ?
C46 C45 H45 126.3 . . ?
C44 C45 C46 107(3) . . ?
C44 C45 H45 126.3 . . ?
C11 C10 H10 127.5 . . ?
C9 C10 C11 105(2) . . ?
C9 C10 H10 127.5 . . ?
N11S C14S O15S 127(3) . . ?
N11S C14S H14S 116.3 . . ?
O15S C14S H14S 116.3 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
N1S C2S C3S 167(3) . . ?
H22C C22S H22D 109.5 . . ?
H22C C22S H22E 109.5 . . ?
H22D C22S H22E 109.5 . . ?
N21S C22S H22C 109.5 . . ?
N21S C22S H22D 109.5 . . ?
N21S C22S H22E 109.5 . . ?
N11S C12S H12A 109.5 . . ?
N11S C12S H12B 109.5 . . ?
N11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N11S C13S H13A 109.5 . . ?
N11S C13S H13B 109.5 . . ?
N11S C13S H13C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C23S N21S C22S 111(4) . . ?
C23S N21S C24S 130(4) . . ?
C24S N21S C22S 118(3) . . ?
N21S C23S H23A 109.5 . . ?
N21S C23S H23B 109.5 . . ?
N21S C23S H23C 109.5 . . ?
H23A C23S H23B 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
N21S C24S H24S 113.9 . . ?
O25S C24S N21S 132(5) . . ?
O25S C24S H24S 113.9 . . ?

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
Zn1 N38 C39 C40 167.7(13) 1_654 . . . ?
Zn1 N13 N12 C6 2(2) . . . . ?
Zn1 N13 N12 C16 -176.4(12) . . . . ?
Zn1 N13 C14 C15 173.3(15) . . . . ?
Zn1 N31 C36 N42 2.2(19) 1_654 . . . ?
Zn1 N31 C36 C35 -175.6(12) 1_654 . . . ?
Zn1 N31 C32 N37 1(2) 1_654 . . . ?
Zn1 N31 C32 C33 174.3(11) 1_654 . . . ?
Zn1 N43 N42 C36 -3.6(19) 1_654 . . . ?
Zn1 N43 N42 C46 175.7(12) 1_654 . . . ?
Zn1 N43 C44 C45 -175.4(15) 1_654 . . . ?
Zn1 N1 C2 N7 -8(2) . . . . ?
Zn1 N1 C2 C3 175.3(14) . . . . ?
Zn1 N1 C6 N12 10(2) . . . . ?
Zn1 N1 C6 C5 -176.7(15) . . . . ?
Zn1 N8 C9 C10 -174.4(18) . . . . ?
V4 V6 O18 V5 -48.7(6) . . . . ?
V4 V3 O8 V1 46.2(6) . . . . ?
V4 O11 C52 C49 -68.1(16) . . . . ?
V4 O9 C51 C49 63.4(17) . . . . ?
V2 V5 O18 V6 -45.7(6) . . . . ?
V2 V1 O8 V3 47.9(6) . . . . ?
V2 O13 C21 C19 71.1(15) . . . . ?
V2 O15 C22 C19 -67.5(16) . . . . ?
V6 V4 O14 V3 -45.4(6) . . . . ?
V6 V5 O12 V2 48.2(6) . . . . ?
V6 O16 C20 C19 -62.7(19) . . . . ?
V6 O15 C22 C19 66.8(17) . . . . ?
V5 V2 O7 V1 -48.1(6) . . . . ?
V5 V6 O17 V4 44.3(5) . . . . ?
V5 O11 C52 C49 71.3(15) . . . . ?
V5 O10 C50 C49 -70.4(18) . . . . ?
V3 V4 O17 V6 49.7(5) . . . . ?
V3 V1 O7 V2 -46.2(6) . . . . ?
V3 O13 C21 C19 -67.6(16) . . . . ?
V3 O16 C20 C19 73.0(17) . . . . ?
V1 V2 O12 V5 46.9(6) . . . . ?
V1 V3 O14 V4 -49.3(5) . . . . ?
V1 O10 C50 C49 67(2) . . . . ?
V1 O9 C51 C49 -75.4(16) . . . . ?
O19 V4 O17 V6 2.8(6) . . . . ?
O19 V4 O14 V3 0.3(6) . . . . ?
O19 V2 O7 V1 -0.6(6) . . . . ?
O19 V2 O12 V5 -1.8(6) . . . . ?
O19 V6 O17 V4 -2.9(6) . . . . ?
O19 V6 O18 V5 -2.0(6) . . . . ?
O19 V5 O12 V2 1.8(6) . . . . ?
O19 V5 O18 V6 2.0(6) . . . . ?
O19 V3 O8 V1 -0.5(7) . . . . ?
O19 V3 O14 V4 -0.3(6) . . . . ?
O19 V1 O7 V2 0.6(6) . . . . ?
O19 V1 O8 V3 0.4(6) . . . . ?
O11 V4 O17 V6 -75.4(6) . . . . ?
O11 V4 O14 V3 20.8(17) . . . . ?
O11 V5 O12 V2 -11.0(18) . . . . ?
O11 V5 O18 V6 78.4(7) . . . . ?
O13 V2 O7 V1 76.8(7) . . . . ?
O13 V2 O12 V5 -14.4(18) . . . . ?
O13 V3 O8 V1 -78.6(7) . . . . ?
O13 V3 O14 V4 11.1(18) . . . . ?
O16 V6 O17 V4 -80.1(6) . . . . ?
O16 V6 O18 V5 7.5(19) . . . . ?
O16 V3 O8 V1 -14.6(19) . . . . ?
O16 V3 O14 V4 75.7(6) . . . . ?
O2 V2 O7 V1 174.2(7) . . . . ?
O2 V2 O12 V5 -175.5(7) . . . . ?
N37 N38 C39 C40 4(2) . . . . ?
N37 C41 C40 C39 2.0(19) . . . . ?
N37 C32 C33 C34 178.3(15) . . . . ?
O10 V5 O12 V2 -76.1(7) . . . . ?
O10 V5 O18 V6 18.0(19) . . . . ?
O10 V1 O7 V2 77.5(7) . . . . ?
O10 V1 O8 V3 -10.6(18) . . . . ?
O4 V4 O17 V6 -173.6(6) . . . . ?
O4 V4 O14 V3 174.4(6) . . . . ?
O9 V4 O17 V6 -7.1(18) . . . . ?
O9 V4 O14 V3 78.7(6) . . . . ?
O9 V1 O7 V2 14.8(17) . . . . ?
O9 V1 O8 V3 -75.9(7) . . . . ?
O7 V2 O12 V5 81.0(7) . . . . ?
O7 V1 O8 V3 80.9(7) . . . . ?
N38 N37 C41 C40 -0.1(19) . . . . ?
N38 N37 C32 N31 -7(2) . . . . ?
N38 N37 C32 C33 179.5(13) . . . . ?
N13 N12 C6 N1 -7(2) . . . . ?
N13 N12 C6 C5 179.3(18) . . . . ?
N13 N12 C16 C15 1(2) . . . . ?
N13 C14 C15 C16 4(2) . . . . ?
N12 N13 C14 C15 -3(2) . . . . ?
N12 C6 C5 C4 176.9(18) . . . . ?
O15 V2 O7 V1 12(2) . . . . ?
O15 V2 O12 V5 -79.2(6) . . . . ?
O15 V6 O17 V4 -23.6(17) . . . . ?
O15 V6 O18 V5 76.6(7) . . . . ?
O3 V3 O8 V1 -175.4(7) . . . . ?
O3 V3 O14 V4 174.4(7) . . . . ?
O6 V6 O17 V4 -176.7(7) . . . . ?
O6 V6 O18 V5 173.6(7) . . . . ?
O5 V5 O12 V2 -172.9(7) . . . . ?
O5 V5 O18 V6 175.6(7) . . . . ?
O8 V3 O14 V4 -82.0(7) . . . . ?
O8 V1 O7 V2 -79.6(7) . . . . ?
O1 V1 O7 V2 174.0(7) . . . . ?
O1 V1 O8 V3 -174.0(7) . . . . ?
N31 C36 N42 N43 1(2) . . . . ?
N31 C36 N42 C46 -178(2) . . . . ?
N31 C36 C35 C34 -2(3) . . . . ?
N31 C32 C33 C34 5(2) . . . . ?
O17 V4 O14 V3 -80.2(7) . . . . ?
O17 V6 O18 V5 -82.6(7) . . . . ?
O12 V2 O7 V1 -81.2(7) . . . . ?
O12 V5 O18 V6 -79.4(7) . . . . ?
O14 V4 O17 V6 83.1(6) . . . . ?
O14 V3 O8 V1 80.0(7) . . . . ?
N48 C49 C52 O11 176.2(13) . . . . ?
N48 C49 C50 O10 -177.4(15) . . . . ?
N48 C49 C51 O9 -175.2(14) . . . . ?
N43 N42 C46 C45 1(2) . . . . ?
N43 C44 C45 C46 6(3) . . . . ?
N1 C2 C3 C4 -2(3) . . . . ?
N1 C6 C5 C4 4(3) . . . . ?
N7 N8 C9 C10 -4(2) . . . . ?
N7 C2 C3 C4 -178.4(18) . . . . ?
N7 C11 C10 C9 -5(2) . . . . ?
O18 V6 O17 V4 78.9(7) . . . . ?
O18 V5 O12 V2 82.2(7) . . . . ?
N8 N7 C2 N1 12(3) . . . . ?
N8 N7 C2 C3 -171.0(18) . . . . ?
N8 N7 C11 C10 3(3) . . . . ?
N8 C9 C10 C11 6(3) . . . . ?
C19 N18 C17 O23 -5(3) . . . . ?
C19 N18 C17 C4 174.8(16) . . . . ?
C2 N1 C6 N12 -176.6(16) . . . . ?
C2 N1 C6 C5 -3(3) . . . . ?
C2 N7 N8 Zn1 -11(2) . . . . ?
C2 N7 N8 C9 175.3(17) . . . . ?
C2 N7 C11 C10 -171(2) . . . . ?
C2 C3 C4 C17 -179.6(16) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C36 N31 C32 N37 -176.4(15) . . . . ?
C36 N31 C32 C33 -3(3) . . . . ?
C36 N42 C46 C45 -179.8(19) . . . . ?
C41 N37 N38 Zn1 -171.5(11) . . . 1_654 ?
C41 N37 N38 C39 -2.1(18) . . . . ?
C41 N37 C32 N31 175.0(18) . . . . ?
C41 N37 C32 C33 1(3) . . . . ?
C41 C40 C39 N38 -4(2) . . . . ?
C6 N12 C16 C15 -176.8(17) . . . . ?
C6 N1 C2 N7 178.5(16) . . . . ?
C6 N1 C2 C3 1(3) . . . . ?
C21 C19 N18 C17 58(2) . . . . ?
C21 C19 C22 O15 65.0(19) . . . . ?
C21 C19 C20 O16 -68(2) . . . . ?
N18 C19 C21 O13 171.4(13) . . . . ?
N18 C19 C22 O15 -172.2(14) . . . . ?
N18 C19 C20 O16 175.6(15) . . . . ?
C3 C4 C17 O23 36(3) . . . . ?
C3 C4 C17 N18 -143.7(17) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C14 N13 N12 C6 179.5(16) . . . . ?
C14 N13 N12 C16 1(2) . . . . ?
C14 C15 C16 N12 -3(2) . . . . ?
C32 N37 N38 Zn1 9.9(15) . . . 1_654 ?
C32 N37 N38 C39 179.4(15) . . . . ?
C32 N37 C41 C40 177.9(17) . . . . ?
C32 N31 C36 N42 179.3(16) . . . . ?
C32 N31 C36 C35 1(3) . . . . ?
N42 N43 C44 C45 -5(2) . . . . ?
N42 C36 C35 C34 -179.9(18) . . . . ?
N42 C46 C45 C44 -4(3) . . . . ?
C49 N48 C47 O53 -1(3) . . . . ?
C49 N48 C47 C34 -175.8(17) . . . . ?
C11 N7 N8 Zn1 174.7(13) . . . . ?
C11 N7 N8 C9 1(2) . . . . ?
C11 N7 C2 N1 -174.5(19) . . . . ?
C11 N7 C2 C3 3(3) . . . . ?
C22 C19 C21 O13 -66.6(18) . . . . ?
C22 C19 N18 C17 -65(2) . . . . ?
C22 C19 C20 O16 58(2) . . . . ?
C17 C4 C5 C6 178.5(18) . . . . ?
C20 C19 C21 O13 60.9(18) . . . . ?
C20 C19 N18 C17 173.6(16) . . . . ?
C20 C19 C22 O15 -60(2) . . . . ?
C52 C49 C50 O10 65(2) . . . . ?
C52 C49 C51 O9 -58(2) . . . . ?
C50 C49 C52 O11 -63.3(18) . . . . ?
C50 C49 C51 O9 65.6(19) . . . . ?
C51 C49 C52 O11 59.0(19) . . . . ?
C51 C49 C50 O10 -62(2) . . . . ?
C33 C34 C35 C36 4(3) . . . . ?
C33 C34 C47 N48 -59(2) . . . . ?
C33 C34 C47 O53 125.9(19) . . . . ?
C5 C4 C17 O23 -147.0(19) . . . . ?
C5 C4 C17 N18 34(3) . . . . ?
C16 N12 C6 N1 170.9(19) . . . . ?
C16 N12 C6 C5 -3(3) . . . . ?
C35 C36 N42 N43 178.8(16) . . . . ?
C35 C36 N42 C46 0(3) . . . . ?
C35 C34 C33 C32 -6(3) . . . . ?
C35 C34 C47 N48 125(2) . . . . ?
C35 C34 C47 O53 -50(3) . . . . ?
C47 N48 C49 C52 56(2) . . . . ?
C47 N48 C49 C50 -63(3) . . . . ?
C47 N48 C49 C51 179.9(18) . . . . ?
C47 C34 C33 C32 178.9(15) . . . . ?
C47 C34 C35 C36 179.8(16) . . . . ?
C44 N43 N42 C36 -176.9(17) . . . . ?
C44 N43 N42 C46 2(2) . . . . ?
C22S N21S C24S O25S 7(7) . . . . ?
C12S N11S C14S O15S 176(3) . . . . ?
C13S N11S C14S O15S -4(5) . . . . ?
C23S N21S C24S O25S 177(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.689 0.000 -0.189 709.5 100.7 ?
2 -0.510 0.500 0.490 709.5 100.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2213983'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 N12 O21 V6, 2(C10 H10 Co), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H64 Co2 N16 O21 V6'
_chemical_formula_weight         1768.77
_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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8603(3)
_cell_length_b                   12.1228(4)
_cell_length_c                   17.2505(4)
_cell_angle_alpha                79.422(2)
_cell_angle_beta                 80.163(2)
_cell_angle_gamma                76.369(3)
_cell_volume                     1952.25(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7808
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.9210
_cell_measurement_theta_min      2.9770
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37801
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.896
_diffrn_reflns_theta_min         2.979
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00   6.00   1.00    6.50    --  -20.96 -38.00 -30.00  100
  2  ω    -15.00  65.00   1.00    6.50    --   21.90 -99.00-120.00   80
  3  ω    -10.00  42.00   1.00    6.50    --   21.90  77.00   0.00   52
  4  ω    -47.00  44.00   1.00    6.50    --   21.90 -57.00 120.00   91
  5  ω    -47.00  44.00   1.00    6.50    --   21.90 -57.00 -90.00   91
  6  ω    -42.00  54.00   1.00    6.50    --   21.90 -77.00  30.00   96
  7  ω    -10.00  42.00   1.00    6.50    --   21.90  77.00 120.00   52
  8  ω      0.00  91.00   1.00    6.50    --   21.90  57.00 -90.00   91
  9  ω      0.00  91.00   1.00    6.50    --   21.90  57.00-180.00   91
 10  ω    -94.00   2.00   1.00    6.50    --  -20.96 -38.00  60.00   96
 11  ω    -15.00  65.00   1.00    6.50    --   21.90 -99.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0649155000
_diffrn_orient_matrix_UB_12      -0.0403198000
_diffrn_orient_matrix_UB_13      0.0016588000
_diffrn_orient_matrix_UB_21      0.0091747000
_diffrn_orient_matrix_UB_22      0.0032198000
_diffrn_orient_matrix_UB_23      -0.0419827000
_diffrn_orient_matrix_UB_31      0.0357797000
_diffrn_orient_matrix_UB_32      0.0455157000
_diffrn_orient_matrix_UB_33      -0.0040110000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6918
_reflns_number_total             10216
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         10216
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.058
_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)+(0.1232P)²+6.3281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-H2A
 0.85 with sigma of 0.01
 V2-H2A
 2.227054 with sigma of 0.02
 V1-H2A
 2.561938 with sigma of 0.02
3. Others
 Fixed Sof: C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C28(0.5) N6(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) N7(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 H31C(0.5) C32(0.5) N8(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5)
 N9(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11),
 N00G(H00G), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3196(6) 0.9772(6) 0.1238(4) 0.0454(14) Uani 1 1 d . . . . .
H1 H -0.387635 0.935519 0.147672 0.054 Uiso 1 1 calc R . . . .
C2 C -0.3413(6) 1.0711(5) 0.0616(3) 0.0428(13) Uani 1 1 d . . . . .
H2 H -0.422631 1.101639 0.037869 0.051 Uiso 1 1 calc R . . . .
C3 C -0.2175(6) 1.1069(5) 0.0442(3) 0.0396(12) Uani 1 1 d . . . . .
H3 H -0.196825 1.167291 0.005720 0.048 Uiso 1 1 calc R . . . .
C4 C 0.0098(5) 1.0415(4) 0.0991(3) 0.0313(10) Uani 1 1 d . . . . .
C5 C 0.0859(6) 0.9676(4) 0.1560(3) 0.0324(11) Uani 1 1 d . . . . .
H5 H 0.048365 0.910453 0.190463 0.039 Uiso 1 1 calc R . . . .
C6 C 0.2193(5) 0.9827(4) 0.1591(3) 0.0300(10) Uani 1 1 d . . . . .
C7 C 0.2734(6) 1.0680(4) 0.1061(3) 0.0326(11) Uani 1 1 d . . . . .
H7 H 0.361997 1.080889 0.108138 0.039 Uiso 1 1 calc R . . . .
C8 C 0.1895(6) 1.1328(4) 0.0503(3) 0.0322(11) Uani 1 1 d . . . . .
C9 C 0.1679(6) 1.2878(5) -0.0666(3) 0.0406(13) Uani 1 1 d . . . . .
H9 H 0.077231 1.289588 -0.076007 0.049 Uiso 1 1 calc R . . . .
C10 C 0.2570(7) 1.3536(5) -0.1091(3) 0.0437(14) Uani 1 1 d . . . . .
H10 H 0.239891 1.410172 -0.152776 0.052 Uiso 1 1 calc R . . . .
C11 C 0.3801(7) 1.3178(6) -0.0731(4) 0.0505(16) Uani 1 1 d . . . . .
H11 H 0.460344 1.348039 -0.090439 0.061 Uiso 1 1 calc R . . . .
C12 C 0.3055(5) 0.9156(4) 0.2233(3) 0.0277(10) Uani 1 1 d . . . . .
C13 C 0.3632(5) 0.7243(4) 0.3078(3) 0.0269(9) Uani 1 1 d . . . . .
C14 C 0.5169(5) 0.7272(4) 0.3089(3) 0.0286(10) Uani 1 1 d . . . . .
H14A H 0.572538 0.705852 0.259781 0.034 Uiso 1 1 calc R . . . .
H14B H 0.524003 0.804499 0.312467 0.034 Uiso 1 1 calc R . . . .
C15 C 0.2691(5) 0.7619(4) 0.3836(3) 0.0296(10) Uani 1 1 d . . . . .
H15A H 0.274426 0.839566 0.387371 0.036 Uiso 1 1 calc R . . . .
H15B H 0.172015 0.761602 0.380189 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3501(6) 0.6028(4) 0.2987(3) 0.0320(11) Uani 1 1 d . . . . .
H16A H 0.252630 0.603595 0.295366 0.038 Uiso 1 1 calc R . . . .
H16B H 0.405948 0.581822 0.249491 0.038 Uiso 1 1 calc R . . . .
N00G N 0.3063(5) 0.8020(4) 0.2391(2) 0.0306(9) Uani 1 1 d . . . . .
H00G H 0.271329 0.773249 0.207024 0.037 Uiso 1 1 calc R . . . .
N00H N 0.0591(5) 1.1228(4) 0.0463(2) 0.0322(9) Uani 1 1 d . . . . .
N00I N -0.1289(5) 1.0365(4) 0.0946(3) 0.0345(10) Uani 1 1 d . . . . .
N00J N 0.2367(5) 1.2186(4) -0.0075(3) 0.0356(10) Uani 1 1 d . . . . .
N00K N -0.1907(5) 0.9556(4) 0.1442(3) 0.0425(11) Uani 1 1 d . . . . .
N00L N 0.3689(6) 1.2353(5) -0.0112(3) 0.0475(13) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0235(9) Uani 1 2 d S T P . .
O2 O 0.7608(4) 0.4607(3) 0.4217(2) 0.0332(8) Uani 1 1 d D . . . .
H2A H 0.829(2) 0.467(5) 0.3846(10) 0.050 Uiso 1 1 d DR . . . .
O3 O 0.6784(4) 0.6310(3) 0.5103(2) 0.0338(8) Uani 1 1 d . . . . .
O4 O 0.5712(4) 0.6499(3) 0.37500(18) 0.0261(7) Uani 1 1 d . . . . .
O5 O 0.3121(4) 0.6868(3) 0.45336(18) 0.0268(7) Uani 1 1 d . . . . .
O6 O 0.3961(4) 0.5194(3) 0.36348(18) 0.0286(7) Uani 1 1 d . . . . .
O7 O 0.6627(4) 0.4807(3) 0.2829(2) 0.0368(8) Uani 1 1 d . . . . .
O8 O 0.8701(4) 0.4433(3) 0.5597(2) 0.0349(8) Uani 1 1 d . . . . .
O9 O 0.4184(4) 0.6696(3) 0.5893(2) 0.0340(8) Uani 1 1 d . . . . .
O10 O 0.4886(4) 0.8245(3) 0.4650(2) 0.0341(8) Uani 1 1 d . . . . .
O11 O 0.3657(4) 0.9656(3) 0.2575(2) 0.0355(8) Uani 1 1 d . . . . .
V1 V 0.71934(9) 0.47651(7) 0.52832(5) 0.0283(2) Uani 1 1 d D . . . .
V2 V 0.60526(9) 0.48023(7) 0.37585(4) 0.0280(2) Uani 1 1 d D . . . .
V3 V 0.49624(9) 0.68818(7) 0.48677(5) 0.0278(2) Uani 1 1 d . . . . .
C17 C 0.1048(9) 1.3936(5) 0.3179(4) 0.0549(18) Uani 1 1 d . . . . .
H17 H 0.074311 1.454138 0.347195 0.066 Uiso 1 1 calc R . . . .
C18 C 0.0194(9) 1.3478(6) 0.2820(4) 0.0576(18) Uani 1 1 d . . . . .
H18 H -0.077395 1.373472 0.282720 0.069 Uiso 1 1 calc R . . . .
C19 C 0.1040(8) 1.2550(5) 0.2440(4) 0.0490(15) Uani 1 1 d . . . . .
H19 H 0.072470 1.208927 0.216423 0.059 Uiso 1 1 calc R . . . .
C20 C 0.2458(8) 1.2460(5) 0.2560(4) 0.0482(15) Uani 1 1 d . . . . .
H20 H 0.324121 1.193403 0.237356 0.058 Uiso 1 1 calc R . . . .
C21 C 0.2451(9) 1.3338(6) 0.3028(4) 0.0541(17) Uani 1 1 d . . . . .
H21 H 0.323077 1.348154 0.319683 0.065 Uiso 1 1 calc R . . . .
C22 C 0.0497(8) 1.2207(5) 0.4797(3) 0.0503(16) Uani 1 1 d . . . . .
H22 H 0.016029 1.283513 0.506725 0.060 Uiso 1 1 calc R . . . .
C23 C 0.1896(8) 1.1610(5) 0.4686(4) 0.0493(15) Uani 1 1 d . . . . .
H23 H 0.264560 1.177879 0.487085 0.059 Uiso 1 1 calc R . . . .
C24 C 0.1994(7) 1.0705(5) 0.4248(4) 0.0478(15) Uani 1 1 d . . . . .
H24 H 0.280045 1.017605 0.409330 0.057 Uiso 1 1 calc R . . . .
C25 C 0.0583(8) 1.0778(5) 0.4093(4) 0.0498(16) Uani 1 1 d . . . . .
H25 H 0.031431 1.029365 0.381481 0.060 Uiso 1 1 calc R . . . .
C26 C -0.0316(8) 1.1693(5) 0.4429(4) 0.0506(16) Uani 1 1 d . . . . .
H26 H -0.128124 1.192249 0.441302 0.061 Uiso 1 1 calc R . . . .
Co1 Co 0.12046(9) 1.22567(6) 0.36199(4) 0.0403(2) Uani 1 1 d . . . . .
C27 C 0.1622(10) 0.4822(8) 0.0798(6) 0.0290(19) Uiso 0.5 1 d . . . . .
H27A H 0.140565 0.503639 0.026205 0.043 Uiso 0.5 1 calc GR . . . .
H27B H 0.082469 0.459972 0.114073 0.043 Uiso 0.5 1 calc GR . . . .
H27C H 0.241763 0.418882 0.081937 0.043 Uiso 0.5 1 calc GR . . . .
C28 C 0.1964(11) 0.5830(9) 0.1070(6) 0.033(2) Uiso 0.5 1 d . . . . .
N6 N 0.2050(11) 0.6605(9) 0.1318(6) 0.042(2) Uiso 0.5 1 d . . . . .
C29 C 0.6019(16) 0.3447(14) 0.1494(10) 0.063(4) Uiso 0.5 1 d . . . . .
H29A H 0.556541 0.368448 0.102274 0.094 Uiso 0.5 1 calc GR . . . .
H29B H 0.560033 0.396546 0.186975 0.094 Uiso 0.5 1 calc GR . . . .
H29C H 0.590853 0.268519 0.172499 0.094 Uiso 0.5 1 calc GR . . . .
C30 C 0.7581(18) 0.3457(14) 0.1278(10) 0.065(4) Uiso 0.5 1 d . . . . .
N7 N 0.8689(12) 0.3542(10) 0.1067(7) 0.051(3) Uiso 0.5 1 d . . . . .
C31 C -0.1112(11) 0.6914(9) 0.2907(6) 0.032(2) Uiso 0.5 1 d . . . . .
H31A H -0.032613 0.675136 0.250198 0.048 Uiso 0.5 1 calc GR . . . .
H31B H -0.197312 0.706330 0.268062 0.048 Uiso 0.5 1 calc GR . . . .
H31C H -0.109087 0.626571 0.332258 0.048 Uiso 0.5 1 calc GR . . . .
C32 C -0.1036(12) 0.7842(10) 0.3212(7) 0.038(2) Uiso 0.5 1 d . . . . .
N8 N -0.0805(12) 0.8621(10) 0.3431(7) 0.051(3) Uiso 0.5 1 d . . . . .
C33 C 0.5982(10) 1.0631(8) 0.3574(6) 0.0269(18) Uiso 0.5 1 d . . . . .
H33A H 0.546639 1.039722 0.323089 0.040 Uiso 0.5 1 calc GR . . . .
H33B H 0.537102 1.121688 0.385223 0.040 Uiso 0.5 1 calc GR . . . .
H33C H 0.633194 0.998311 0.395161 0.040 Uiso 0.5 1 calc GR . . . .
C34 C 0.7188(14) 1.1092(11) 0.3089(8) 0.048(3) Uiso 0.5 1 d . . . . .
N9 N 0.7998(15) 1.1546(12) 0.2641(9) 0.070(4) Uiso 0.5 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
C1 H1 0.9300 . ?
C1 C2 1.417(8) . ?
C1 N00K 1.330(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(8) . ?
C3 H3 0.9300 . ?
C3 N00I 1.372(7) . ?
C4 C5 1.393(7) . ?
C4 N00H 1.336(6) . ?
C4 N00I 1.398(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(7) . ?
C6 C7 1.391(6) . ?
C6 C12 1.508(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(7) . ?
C8 N00H 1.334(7) . ?
C8 N00J 1.407(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(8) . ?
C9 N00J 1.363(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.400(9) . ?
C11 H11 0.9300 . ?
C11 N00L 1.332(7) . ?
C12 N00G 1.352(6) . ?
C12 O11 1.221(6) . ?
C13 C14 1.527(7) . ?
C13 C15 1.543(7) . ?
C13 C16 1.547(7) . ?
C13 N00G 1.476(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 O4 1.429(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O5 1.430(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 O6 1.422(5) . ?
N00G H00G 0.8600 . ?
N00I N00K 1.365(6) . ?
N00J N00L 1.356(7) . ?
O1 V1 2.2398(9) 2_666 ?
O1 V1 2.2398(9) . ?
O1 V2 2.2435(8) 2_666 ?
O1 V2 2.2435(8) . ?
O1 V3 2.2426(8) 2_666 ?
O1 V3 2.2426(8) . ?
O2 H2A 0.853(9) . ?
O2 V1 1.849(4) . ?
O2 V2 1.792(4) . ?
O3 V1 1.800(4) . ?
O3 V3 1.852(4) . ?
O4 V2 2.002(3) . ?
O4 V3 2.039(3) . ?
O5 V1 2.035(3) 2_666 ?
O5 V3 2.001(3) . ?
O6 V1 2.016(3) 2_666 ?
O6 V2 2.043(4) . ?
O7 V2 1.606(3) . ?
O8 V1 1.606(4) . ?
O9 V2 1.861(3) 2_666 ?
O9 V3 1.800(4) . ?
O10 V3 1.612(3) . ?
V1 V2 3.0214(12) . ?
V1 V3 3.0233(12) . ?
V2 V3 3.0269(11) 2_666 ?
C17 H17 0.9300 . ?
C17 C18 1.387(11) . ?
C17 C21 1.407(11) . ?
C17 Co1 2.018(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.427(9) . ?
C18 Co1 2.028(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.424(10) . ?
C19 Co1 2.029(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.447(9) . ?
C20 Co1 2.033(6) . ?
C21 H21 0.9300 . ?
C21 Co1 2.028(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(10) . ?
C22 C26 1.411(10) . ?
C22 Co1 2.027(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.419(9) . ?
C23 Co1 2.028(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.441(10) . ?
C24 Co1 2.042(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.396(9) . ?
C25 Co1 2.017(6) . ?
C26 H26 0.9300 . ?
C26 Co1 2.021(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.513(14) . ?
C28 N6 1.127(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.52(2) . ?
C30 N7 1.113(18) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.348(15) . ?
C32 N8 1.162(15) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C34 1.493(16) . ?
C34 N9 1.174(18) . ?

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
C2 C1 H1 123.9 . . ?
N00K C1 H1 123.9 . . ?
N00K C1 C2 112.3(5) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 C1 105.0(5) . . ?
C3 C2 H2 127.5 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 N00I 106.6(5) . . ?
N00I C3 H3 126.7 . . ?
C5 C4 N00I 121.2(5) . . ?
N00H C4 C5 124.3(5) . . ?
N00H C4 N00I 114.5(4) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 H5 121.3 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 C12 121.9(4) . . ?
C7 C6 C12 117.8(5) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 C6 117.0(5) . . ?
C8 C7 H7 121.5 . . ?
C7 C8 N00J 121.3(5) . . ?
N00H C8 C7 124.8(4) . . ?
N00H C8 N00J 113.9(4) . . ?
C10 C9 H9 126.6 . . ?
C10 C9 N00J 106.9(5) . . ?
N00J C9 H9 126.6 . . ?
C9 C10 H10 127.5 . . ?
C9 C10 C11 105.1(5) . . ?
C11 C10 H10 127.5 . . ?
C10 C11 H11 124.0 . . ?
N00L C11 C10 112.0(6) . . ?
N00L C11 H11 124.0 . . ?
N00G C12 C6 115.3(4) . . ?
O11 C12 C6 119.5(4) . . ?
O11 C12 N00G 125.2(4) . . ?
C14 C13 C15 111.6(4) . . ?
C14 C13 C16 110.4(4) . . ?
C15 C13 C16 110.1(4) . . ?
N00G C13 C14 111.4(4) . . ?
N00G C13 C15 107.3(4) . . ?
N00G C13 C16 105.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
O4 C14 C13 110.7(4) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
C13 C15 H15A 109.4 . . ?
C13 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O5 C15 C13 111.1(4) . . ?
O5 C15 H15A 109.4 . . ?
O5 C15 H15B 109.4 . . ?
C13 C16 H16A 109.3 . . ?
C13 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O6 C16 C13 111.8(4) . . ?
O6 C16 H16A 109.3 . . ?
O6 C16 H16B 109.3 . . ?
C12 N00G C13 124.2(4) . . ?
C12 N00G H00G 117.9 . . ?
C13 N00G H00G 117.9 . . ?
C8 N00H C4 116.4(4) . . ?
C3 N00I C4 127.2(5) . . ?
N00K N00I C3 112.5(5) . . ?
N00K N00I C4 120.3(4) . . ?
C9 N00J C8 128.2(5) . . ?
N00L N00J C8 119.7(4) . . ?
N00L N00J C9 112.0(4) . . ?
C1 N00K N00I 103.6(4) . . ?
C11 N00L N00J 104.0(5) . . ?
V1 O1 V1 180.0 2_666 . ?
V1 O1 V2 84.74(3) . . ?
V1 O1 V2 95.26(3) . 2_666 ?
V1 O1 V2 84.74(3) 2_666 2_666 ?
V1 O1 V2 95.26(3) 2_666 . ?
V1 O1 V3 84.83(3) 2_666 2_666 ?
V1 O1 V3 95.17(3) 2_666 . ?
V1 O1 V3 84.83(3) . . ?
V1 O1 V3 95.17(3) . 2_666 ?
V2 O1 V2 180.00(4) . 2_666 ?
V3 O1 V2 84.87(3) . 2_666 ?
V3 O1 V2 95.13(3) . . ?
V3 O1 V2 84.87(3) 2_666 . ?
V3 O1 V2 95.13(3) 2_666 2_666 ?
V3 O1 V3 180.0 2_666 . ?
V1 O2 H2A 137.1(19) . . ?
V2 O2 H2A 107.5(16) . . ?
V2 O2 V1 112.15(19) . . ?
V1 O3 V3 111.78(18) . . ?
C14 O4 V2 119.8(3) . . ?
C14 O4 V3 118.4(3) . . ?
V2 O4 V3 110.02(13) . . ?
C15 O5 V1 118.5(3) . 2_666 ?
C15 O5 V3 118.9(3) . . ?
V3 O5 V1 110.16(15) . 2_666 ?
C16 O6 V1 119.0(3) . 2_666 ?
C16 O6 V2 118.5(3) . . ?
V1 O6 V2 109.37(14) 2_666 . ?
V3 O9 V2 111.50(18) . 2_666 ?
O1 V1 V2 47.68(2) . . ?
O1 V1 V3 47.63(2) . . ?
O2 V1 O1 80.97(12) . . ?
O2 V1 O5 85.86(15) . 2_666 ?
O2 V1 O6 157.53(16) . 2_666 ?
O2 V1 V2 33.32(12) . . ?
O2 V1 V3 89.26(12) . . ?
O3 V1 O1 82.27(12) . . ?
O3 V1 O2 94.64(16) . . ?
O3 V1 O5 158.68(16) . 2_666 ?
O3 V1 O6 89.45(15) . 2_666 ?
O3 V1 V2 87.97(11) . . ?
O3 V1 V3 34.66(12) . . ?
O5 V1 O1 76.75(10) 2_666 . ?
O5 V1 V2 80.76(9) 2_666 . ?
O5 V1 V3 124.18(10) 2_666 . ?
O6 V1 O1 77.70(10) 2_666 . ?
O6 V1 O5 82.49(13) 2_666 2_666 ?
O6 V1 V2 125.16(10) 2_666 . ?
O6 V1 V3 81.60(10) 2_666 . ?
O8 V1 O1 170.69(13) . . ?
O8 V1 O2 104.19(18) . . ?
O8 V1 O3 104.77(18) . . ?
O8 V1 O5 95.72(16) . 2_666 ?
O8 V1 O6 96.05(17) . 2_666 ?
O8 V1 V2 137.29(14) . . ?
O8 V1 V3 138.96(14) . . ?
V2 V1 V3 66.43(3) . . ?
O1 V2 V1 47.58(2) . . ?
O1 V2 V3 47.55(2) . 2_666 ?
O2 V2 O1 82.08(11) . . ?
O2 V2 O4 90.04(16) . . ?
O2 V2 O6 158.84(15) . . ?
O2 V2 O9 94.47(17) . 2_666 ?
O2 V2 V1 34.53(11) . . ?
O2 V2 V3 87.58(11) . 2_666 ?
O4 V2 O1 77.45(9) . . ?
O4 V2 O6 81.97(14) . . ?
O4 V2 V1 81.65(9) . . ?
O4 V2 V3 124.75(9) . 2_666 ?
O6 V2 O1 77.08(9) . . ?
O6 V2 V1 124.44(10) . . ?
O6 V2 V3 81.10(9) . 2_666 ?
O7 V2 O1 171.82(14) . . ?
O7 V2 O2 104.18(19) . . ?
O7 V2 O4 97.08(16) . . ?
O7 V2 O6 96.26(17) . . ?
O7 V2 O9 103.35(18) . 2_666 ?
O7 V2 V1 138.30(15) . . ?
O7 V2 V3 136.81(14) . 2_666 ?
O9 V2 O1 81.12(11) 2_666 . ?
O9 V2 O4 157.27(15) 2_666 . ?
O9 V2 O6 85.96(15) 2_666 . ?
O9 V2 V1 89.50(11) 2_666 . ?
O9 V2 V3 33.60(11) 2_666 2_666 ?
V1 V2 V3 66.35(3) . 2_666 ?
O1 V3 V1 47.55(2) . . ?
O1 V3 V2 47.58(2) . 2_666 ?
O3 V3 O1 81.09(11) . . ?
O3 V3 O4 86.66(15) . . ?
O3 V3 O5 157.50(15) . . ?
O3 V3 V1 33.56(11) . . ?
O3 V3 V2 89.16(11) . 2_666 ?
O4 V3 O1 76.73(9) . . ?
O4 V3 V1 81.05(9) . . ?
O4 V3 V2 124.07(9) . 2_666 ?
O5 V3 O1 77.37(9) . . ?
O5 V3 O4 82.20(14) . . ?
O5 V3 V1 124.71(10) . . ?
O5 V3 V2 81.12(9) . 2_666 ?
O9 V3 O1 82.44(11) . . ?
O9 V3 O3 93.91(17) . . ?
O9 V3 O4 158.83(15) . . ?
O9 V3 O5 89.65(16) . . ?
O9 V3 V1 87.75(12) . . ?
O9 V3 V2 34.90(11) . 2_666 ?
O10 V3 O1 172.09(13) . . ?
O10 V3 O3 102.98(18) . . ?
O10 V3 O4 96.59(16) . . ?
O10 V3 O5 97.68(17) . . ?
O10 V3 O9 103.87(18) . . ?
O10 V3 V1 136.36(15) . . ?
O10 V3 V2 138.38(14) . 2_666 ?
V1 V3 V2 66.39(3) . 2_666 ?
C18 C17 H17 125.5 . . ?
C18 C17 C21 109.1(6) . . ?
C18 C17 Co1 70.3(4) . . ?
C21 C17 H17 125.5 . . ?
C21 C17 Co1 70.0(4) . . ?
Co1 C17 H17 125.8 . . ?
C17 C18 H18 125.5 . . ?
C17 C18 C19 108.9(7) . . ?
C17 C18 Co1 69.6(4) . . ?
C19 C18 H18 125.5 . . ?
C19 C18 Co1 69.4(4) . . ?
Co1 C18 H18 127.1 . . ?
C18 C19 H19 126.3 . . ?
C18 C19 Co1 69.4(4) . . ?
C20 C19 C18 107.3(6) . . ?
C20 C19 H19 126.3 . . ?
C20 C19 Co1 69.7(4) . . ?
Co1 C19 H19 126.2 . . ?
C19 C20 H20 126.4 . . ?
C19 C20 C21 107.2(6) . . ?
C19 C20 Co1 69.3(4) . . ?
C21 C20 H20 126.4 . . ?
C21 C20 Co1 68.9(3) . . ?
Co1 C20 H20 126.9 . . ?
C17 C21 C20 107.4(7) . . ?
C17 C21 H21 126.3 . . ?
C17 C21 Co1 69.3(4) . . ?
C20 C21 H21 126.3 . . ?
C20 C21 Co1 69.3(3) . . ?
Co1 C21 H21 126.7 . . ?
C23 C22 H22 125.9 . . ?
C23 C22 C26 108.2(6) . . ?
C23 C22 Co1 69.9(4) . . ?
C26 C22 H22 125.9 . . ?
C26 C22 Co1 69.4(3) . . ?
Co1 C22 H22 126.4 . . ?
C22 C23 H23 125.3 . . ?
C22 C23 C24 109.3(6) . . ?
C22 C23 Co1 69.8(4) . . ?
C24 C23 H23 125.3 . . ?
C24 C23 Co1 70.1(4) . . ?
Co1 C23 H23 126.4 . . ?
C23 C24 H24 127.2 . . ?
C23 C24 C25 105.6(6) . . ?
C23 C24 Co1 69.1(3) . . ?
C25 C24 H24 127.2 . . ?
C25 C24 Co1 68.3(3) . . ?
Co1 C24 H24 127.0 . . ?
C24 C25 H25 125.6 . . ?
C24 C25 Co1 70.1(3) . . ?
C26 C25 C24 108.9(6) . . ?
C26 C25 H25 125.6 . . ?
C26 C25 Co1 69.9(3) . . ?
Co1 C25 H25 126.0 . . ?
C22 C26 H26 126.0 . . ?
C22 C26 Co1 69.8(3) . . ?
C25 C26 C22 108.0(7) . . ?
C25 C26 H26 126.0 . . ?
C25 C26 Co1 69.6(4) . . ?
Co1 C26 H26 126.1 . . ?
C17 Co1 C18 40.1(3) . . ?
C17 Co1 C19 68.9(3) . . ?
C17 Co1 C20 69.2(3) . . ?
C17 Co1 C21 40.7(3) . . ?
C17 Co1 C22 105.4(3) . . ?
C17 Co1 C23 120.7(3) . . ?
C17 Co1 C24 157.1(3) . . ?
C17 Co1 C26 121.7(3) . . ?
C18 Co1 C19 41.2(3) . . ?
C18 Co1 C20 68.8(3) . . ?
C18 Co1 C24 162.1(3) . . ?
C19 Co1 C20 41.0(3) . . ?
C19 Co1 C24 125.3(3) . . ?
C20 Co1 C24 108.5(3) . . ?
C21 Co1 C18 68.3(3) . . ?
C21 Co1 C19 69.5(3) . . ?
C21 Co1 C20 41.8(3) . . ?
C21 Co1 C24 122.4(3) . . ?
C22 Co1 C18 119.7(3) . . ?
C22 Co1 C19 156.1(3) . . ?
C22 Co1 C20 160.7(3) . . ?
C22 Co1 C21 122.3(3) . . ?
C22 Co1 C23 40.3(3) . . ?
C22 Co1 C24 68.8(3) . . ?
C23 Co1 C18 155.2(3) . . ?
C23 Co1 C19 162.4(3) . . ?
C23 Co1 C20 125.3(3) . . ?
C23 Co1 C21 107.4(3) . . ?
C23 Co1 C24 40.8(3) . . ?
C25 Co1 C17 158.8(3) . . ?
C25 Co1 C18 123.9(3) . . ?
C25 Co1 C19 108.1(3) . . ?
C25 Co1 C20 123.2(3) . . ?
C25 Co1 C21 159.7(3) . . ?
C25 Co1 C22 68.3(3) . . ?
C25 Co1 C23 68.6(3) . . ?
C25 Co1 C24 41.6(3) . . ?
C25 Co1 C26 40.5(3) . . ?
C26 Co1 C18 106.1(3) . . ?
C26 Co1 C19 121.0(3) . . ?
C26 Co1 C20 157.8(3) . . ?
C26 Co1 C21 158.3(3) . . ?
C26 Co1 C22 40.8(3) . . ?
C26 Co1 C23 68.4(3) . . ?
C26 Co1 C24 69.3(3) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N6 C28 C27 171.4(11) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
N7 C30 C29 173.7(18) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
N8 C32 C31 171.8(13) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
N9 C34 C33 170.6(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# 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_polznred1_2
_database_code_depnum_ccdc_archive 'CCDC 2213984'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_polznred1_2         
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This is due to wealk diffraction as a result of disordered solvent molecules
;
_vrf_PLAT020_polznred1_2         
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.357 Report
RESPONSE: This is due to wealk diffraction as a result of disordered solvent molecules
;
_vrf_PLAT201_polznred1_2         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         63 Report
RESPONSE: This is due to wealk diffraction as a result of disordered solvent molecules
;
# Added during the CSD deposition process: Wednesday 19 October 2022 11:20 AM
# end Validation Reply Form

_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 N12 O21 V6 Zn, Co, 2(C5 H5), 2(O)'
_chemical_formula_sum            'C42 H47 Co N12 O25 V6 Zn'
_chemical_formula_weight         1549.85
_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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0369(18)
_cell_length_b                   27.261(3)
_cell_length_c                   18.467(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.569(15)
_cell_angle_gamma                90
_cell_volume                     6322.5(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    485
_cell_measurement_temperature    119(1)
_cell_measurement_theta_max      16.3510
_cell_measurement_theta_min      4.4220
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3572
_diffrn_reflns_av_unetI/netI     0.1714
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41118
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        17.255
_diffrn_reflns_theta_max         17.255
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   49.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.7902   57.0000   90.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   49.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.7902   57.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00   24.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.7902  -19.0000  -90.0000 156

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   42.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5715  -57.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   89.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5715   57.0000  150.0000 120

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   42.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5715   77.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega   -5.00   92.50   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5715   38.0000  120.0000 130

#__ type_ start__ end____ width___ exp.time_
  8 omega    8.00   80.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5715 -128.0000 -148.8772 96

#__ type_ start__ end____ width___ exp.time_
  9 omega   -1.00   89.00   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5715   57.0000 -120.0000 120

#__ type_ start__ end____ width___ exp.time_
 10 omega    5.00   78.50   0.7500   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0000 -124.0000   22.8856 98
;
_diffrn_measurement_device_type  
'SuperNova, Single source at offset), Sapphire3'
_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                2135
_reflns_number_total             3821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.1281
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3164
_refine_ls_wR_factor_ref         0.3634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C11C-Co1
 2.095 with sigma of 0.01
 Co1-C15C
 2.095 with sigma of 0.01
 Co1-C14C
 2.095 with sigma of 0.01
 Co1-C13C
 2.095 with sigma of 0.01
 Co1-C12C
 2.095 with sigma of 0.01
 C17C-Co1
 2.095 with sigma of 0.02
 C18C-Co1
 2.095 with sigma of 0.02
 C20C-Co1
 2.095 with sigma of 0.02
 C16C-Co1
 2.095 with sigma of 0.02
 Co1-C19C
 2.095 with sigma of 0.02
 C11C-C16C
 3.5 with sigma of 0.02
 C15C-C20C
 3.5 with sigma of 0.02
 C14C-C19C
 3.5 with sigma of 0.02
 C12C-C17C
 3.5 with sigma of 0.02
 C13C-C18C
 3.5 with sigma of 0.02
3. Rigid bond restraints
 C17C, C16C, C20C, C19C, C18C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11C, C12C, C13C, C14C, C15C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25C, C24C, C23C, C22C, C21C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C17C \\sim C16C \\sim C20C \\sim C19C \\sim C18C: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C11C \\sim C12C \\sim C13C \\sim C14C \\sim C15C: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
C25C \\sim C24C \\sim C23C \\sim C22C \\sim C21C: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: Co1(0.5) C11C(0.5) H11C(0.5) C12C(0.5) H12C(0.5) C13C(0.5)
 H13C(0.5) C14C(0.5) H14C(0.5) C15C(0.5) H15C(0.5) C17C(0.5) H17C(0.5)
 C16C(0.5) H16C(0.5) C20C(0.5) H20C(0.5) C19C(0.5) H19C(0.5) C18C(0.5) H18C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), N19(H19),
 C33(H33), C35(H35), C41(H41), C40(H40), C39(H39), C44(H44), C45(H45), C46(H46),
  N49(H49), C11C(H11C), C12C(H12C), C13C(H13C), C14C(H14C), C15C(H15C),
 C17C(H17C), C16C(H16C), C20C(H20C), C19C(H19C), C18C(H18C), C25C(H25C),
 C24C(H24C), C23C(H23C), C22C(H22C), C21C(H21C)
6.c Fitted pentagon refined as free rotating group:
 N37(C41,C40,C39,N38), C11C(C12C,C13C,C14C,C15C), C17C(C16C,C20C,C19C,C18C),
 C25C(C24C,C23C,C22C,C21C)
6.d Fitted hexagon refined as free rotating group:
 N1(C6,C5,C4,C3,C2), C34(C33,C32,N31,C36,C35)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.2587(3) 0.66315(14) 0.7956(2) 0.0567(15) Uani 1 1 d . . . . .
V1 V 0.7737(4) 0.73547(18) 0.2267(3) 0.045(2) Uani 1 1 d . . . . .
V2 V 0.8927(4) 0.63092(18) 0.2999(3) 0.0402(18) Uani 1 1 d . . . . .
V3 V 0.6650(4) 0.62869(19) 0.1675(3) 0.0462(19) Uani 1 1 d . . . . .
V4 V 0.5671(4) 0.6991(2) 0.2573(3) 0.052(2) Uani 1 1 d . . . . .
V5 V 0.7986(4) 0.70427(19) 0.3887(3) 0.0458(19) Uani 1 1 d . . . . .
V6 V 0.6862(4) 0.59657(18) 0.3290(3) 0.0420(18) Uani 1 1 d . . . . .
O1 O 0.8080(17) 0.7810(7) 0.1856(12) 0.066(7) Uani 1 1 d . . . . .
N1 N 0.3157(17) 0.6685(6) 0.7031(11) 0.049(7) Uiso 1 1 d . . . . .
C6 C 0.4254(16) 0.6673(7) 0.7141(11) 0.056(10) Uiso 1 1 d G . . . .
C5 C 0.4681(14) 0.6719(8) 0.6530(16) 0.075(12) Uiso 1 1 d G . . . .
H5 H 0.541468 0.671112 0.660394 0.090 Uiso 1 1 calc R . . . .
C4 C 0.401(2) 0.6776(9) 0.5810(13) 0.142(18) Uiso 1 1 d G . . . .
C3 C 0.291(2) 0.6788(9) 0.5701(10) 0.114(15) Uiso 1 1 d G . . . .
H3 H 0.246523 0.682662 0.521893 0.137 Uiso 1 1 calc R . . . .
C2 C 0.2486(13) 0.6742(7) 0.6311(14) 0.056(10) Uiso 1 1 d G . . . .
O2 O 1.0085(15) 0.6093(6) 0.3038(11) 0.042(6) Uiso 1 1 d . . . . .
O3 O 0.6325(17) 0.6046(7) 0.0882(13) 0.066(7) Uiso 1 1 d . . . . .
O4 O 0.4526(16) 0.7242(8) 0.2528(12) 0.066(7) Uani 1 1 d . . . . .
O5 O 0.8331(16) 0.7279(7) 0.4682(13) 0.061(7) Uiso 1 1 d . . . . .
O6 O 0.6527(15) 0.5519(7) 0.3699(11) 0.054(6) Uiso 1 1 d . . . . .
O7 O 0.8207(16) 0.7542(7) 0.3276(12) 0.055(6) Uiso 1 1 d . . . . .
N7 N 0.1444(18) 0.6710(8) 0.6305(13) 0.035(7) Uiso 1 1 d . . . . .
O8 O 0.6332(15) 0.7494(7) 0.2216(11) 0.052(6) Uiso 1 1 d . . . . .
N8 N 0.1241(19) 0.6659(8) 0.6976(14) 0.045(7) Uiso 1 1 d . . . . .
O9 O 0.7226(14) 0.6915(6) 0.1382(11) 0.044(6) Uiso 1 1 d . . . . .
C9 C 0.012(3) 0.6679(11) 0.675(2) 0.055(10) Uiso 1 1 d . . . . .
O10 O 0.9067(15) 0.6948(6) 0.2434(11) 0.049(6) Uiso 1 1 d . . . . .
C10 C -0.029(3) 0.6767(11) 0.606(2) 0.065(11) Uiso 1 1 d . . . . .
H10 H -0.099799 0.681735 0.581030 0.078 Uiso 1 1 calc R . . . .
O11 O 0.8201(13) 0.6084(5) 0.1958(10) 0.028(5) Uiso 1 1 d . . . . .
C11 C 0.059(2) 0.6769(10) 0.5769(19) 0.050(9) Uiso 1 1 d . . . . .
H11 H 0.056344 0.680770 0.526407 0.060 Uiso 1 1 calc R . . . .
O12 O 0.9156(13) 0.6694(6) 0.3861(10) 0.035(5) Uiso 1 1 d . . . . .
N12 N 0.484(2) 0.6632(9) 0.7882(17) 0.071(9) Uiso 1 1 d . . . . .
O13 O 0.6385(15) 0.7235(6) 0.3610(11) 0.051(6) Uiso 1 1 d . . . . .
N13 N 0.428(2) 0.6572(8) 0.8423(15) 0.052(8) Uiso 1 1 d . . . . .
O14 O 0.5469(16) 0.6615(7) 0.1711(12) 0.062(7) Uiso 1 1 d . . . . .
C14 C 0.509(3) 0.6550(10) 0.9024(19) 0.052(10) Uiso 1 1 d . . . . .
H14 H 0.499209 0.654006 0.950432 0.063 Uiso 1 1 calc R . . . .
O15 O 0.7409(15) 0.6403(6) 0.4200(11) 0.049(6) Uiso 1 1 d . . . . .
C15 C 0.606(3) 0.6544(11) 0.892(2) 0.069(11) Uiso 1 1 d . . . . .
H15 H 0.670595 0.650348 0.927724 0.082 Uiso 1 1 calc R . . . .
O16 O 0.5477(14) 0.6358(6) 0.3122(11) 0.044(6) Uiso 1 1 d . . . . .
C16 C 0.588(3) 0.6614(11) 0.815(2) 0.066(11) Uiso 1 1 d . . . . .
H16 H 0.638263 0.664078 0.788111 0.079 Uiso 1 1 calc R . . . .
O17 O 0.6399(14) 0.5793(6) 0.2300(11) 0.044(6) Uiso 1 1 d . . . . .
C17 C 0.442(3) 0.6916(14) 0.513(2) 0.084(13) Uiso 1 1 d . . . . .
O24 O 0.405(2) 0.7290(10) 0.4730(17) 0.119(10) Uiso 1 1 d . . . . .
N19 N 0.5189(19) 0.6659(8) 0.5031(14) 0.053(8) Uiso 1 1 d . . . . .
H19 H 0.544528 0.643968 0.536482 0.063 Uiso 1 1 calc R . . . .
C20 C 0.569(3) 0.6697(11) 0.4403(19) 0.056(10) Uiso 1 1 d . . . . .
O19 O 0.7312(13) 0.6651(6) 0.2790(9) 0.029(5) Uiso 1 1 d . . . . .
C21 C 0.680(2) 0.6455(11) 0.4801(18) 0.055(10) Uiso 1 1 d . . . . .
H21A H 0.719960 0.666106 0.520876 0.066 Uiso 1 1 calc R . . . .
H21B H 0.670350 0.613570 0.500376 0.066 Uiso 1 1 calc R . . . .
C22 C 0.504(3) 0.6407(11) 0.3791(18) 0.057(10) Uiso 1 1 d . . . . .
H22A H 0.433501 0.655575 0.362879 0.068 Uiso 1 1 calc R . . . .
H22B H 0.494931 0.608195 0.397902 0.068 Uiso 1 1 calc R . . . .
C23 C 0.582(2) 0.7219(9) 0.4185(16) 0.038(9) Uiso 1 1 d . . . . .
H23A H 0.512308 0.737028 0.399663 0.046 Uiso 1 1 calc R . . . .
H23B H 0.620924 0.740203 0.462199 0.046 Uiso 1 1 calc R . . . .
O18 O 0.8295(15) 0.5834(6) 0.3357(11) 0.050(6) Uiso 1 1 d . . . . .
C34 C 1.0181(15) 0.6520(8) -0.0448(11) 0.067(11) Uiso 1 1 d . . . . .
C33 C 1.0513(16) 0.6091(6) -0.0726(12) 0.061(11) Uiso 1 1 d G . . . .
H33 H 1.026052 0.578911 -0.061604 0.073 Uiso 1 1 calc R . . . .
C32 C 1.1221(15) 0.6115(5) -0.1169(11) 0.041(9) Uiso 1 1 d G . . . .
N31 N 1.1598(13) 0.6567(7) -0.1334(9) 0.037(7) Uiso 1 1 d G . . . .
C36 C 1.1266(15) 0.6995(5) -0.1056(11) 0.045(9) Uiso 1 1 d G . . . .
C35 C 1.0558(17) 0.6972(6) -0.0613(12) 0.067(11) Uiso 1 1 d G . . . .
H35 H 1.033602 0.725796 -0.042665 0.081 Uiso 1 1 calc R . . . .
N37 N 1.1615(14) 0.5770(6) -0.1505(10) 0.043(7) Uiso 1 1 d . . . . .
C41 C 1.1376(15) 0.5261(7) -0.1533(12) 0.056(10) Uiso 1 1 d G . . . .
H41 H 1.090525 0.510773 -0.130578 0.067 Uiso 1 1 calc R . . . .
C40 C 1.1981(18) 0.5027(5) -0.1968(13) 0.067(11) Uiso 1 1 d G . . . .
H40 H 1.197676 0.469387 -0.207636 0.081 Uiso 1 1 calc R . . . .
C39 C 1.2595(16) 0.5392(8) -0.2209(12) 0.075(12) Uiso 1 1 d G . . . .
H39 H 1.306266 0.533887 -0.250325 0.090 Uiso 1 1 calc R . . . .
N38 N 1.2369(14) 0.5851(6) -0.1923(11) 0.045(7) Uiso 1 1 d G . . . .
N42 N 1.1539(16) 0.7424(7) -0.1337(12) 0.024(6) Uiso 1 1 d . . . . .
N43 N 1.2325(17) 0.7366(8) -0.1747(13) 0.038(7) Uiso 1 1 d . . . . .
C44 C 1.248(2) 0.7801(10) -0.1859(15) 0.030(8) Uiso 1 1 d . . . . .
H44 H 1.297737 0.789416 -0.211013 0.037 Uiso 1 1 calc R . . . .
C45 C 1.189(2) 0.8147(11) -0.1602(17) 0.051(10) Uiso 1 1 d . . . . .
H45 H 1.191185 0.848647 -0.164921 0.061 Uiso 1 1 calc R . . . .
C46 C 1.127(2) 0.7873(9) -0.1260(14) 0.019(7) Uiso 1 1 d . . . . .
H46 H 1.076940 0.798562 -0.102526 0.023 Uiso 1 1 calc R . . . .
C47 C 0.933(3) 0.6436(12) -0.002(2) 0.058(10) Uiso 1 1 d . . . . .
O48 O 0.8575(17) 0.6202(7) -0.0315(12) 0.056(6) Uiso 1 1 d . . . . .
N49 N 0.9599(17) 0.6651(7) 0.0635(13) 0.036(7) Uiso 1 1 d . . . . .
H49 H 1.019525 0.680525 0.076914 0.043 Uiso 1 1 calc R . . . .
C50 C 0.892(2) 0.6637(11) 0.1152(18) 0.053(10) Uiso 1 1 d . . . . .
C51 C 0.881(2) 0.6109(10) 0.1371(17) 0.049(10) Uiso 1 1 d . . . . .
H51A H 0.843226 0.592382 0.093080 0.059 Uiso 1 1 calc R . . . .
H51B H 0.950639 0.596413 0.156612 0.059 Uiso 1 1 calc R . . . .
C52 C 0.959(2) 0.6915(9) 0.1841(15) 0.033(8) Uiso 1 1 d . . . . .
H52A H 1.026886 0.674881 0.202989 0.040 Uiso 1 1 calc R . . . .
H52B H 0.973495 0.724299 0.169013 0.040 Uiso 1 1 calc R . . . .
C53 C 0.786(2) 0.6902(10) 0.0839(16) 0.035(9) Uiso 1 1 d . . . . .
H53A H 0.746375 0.673630 0.038618 0.042 Uiso 1 1 calc R . . . .
H53B H 0.800064 0.723453 0.070501 0.042 Uiso 1 1 calc R . . . .
Co1 Co 0.3472(11) 0.5217(5) 0.1286(9) 0.132(5) Uiso 0.5 1 d D . . . .
C11C C 0.289(6) 0.513(2) 0.223(3) 0.19(3) Uiso 0.5 1 d D U . . .
H11C H 0.288315 0.484178 0.249023 0.223 Uiso 0.5 1 calc R . . . .
C12C C 0.372(4) 0.549(3) 0.2382(18) 0.21(3) Uiso 0.5 1 d DG U . . .
H12C H 0.435809 0.546485 0.275809 0.250 Uiso 0.5 1 calc R . . . .
C13C C 0.341(6) 0.5875(14) 0.186(4) 0.21(3) Uiso 0.5 1 d DG U . . .
H13C H 0.381055 0.615443 0.183137 0.252 Uiso 0.5 1 calc R . . . .
C14C C 0.239(5) 0.576(2) 0.138(3) 0.21(3) Uiso 0.5 1 d DG U . . .
H14C H 0.199722 0.595754 0.099077 0.250 Uiso 0.5 1 calc R . . . .
C15C C 0.206(3) 0.531(3) 0.161(4) 0.19(3) Uiso 0.5 1 d DG U . . .
H15C H 0.142406 0.514628 0.139796 0.228 Uiso 0.5 1 calc R . . . .
C17C C 0.489(4) 0.513(3) 0.096(4) 0.37(6) Uiso 0.5 1 d D U . . .
H17C H 0.552547 0.529016 0.118186 0.443 Uiso 0.5 1 calc R . . . .
C16C C 0.456(6) 0.467(3) 0.119(4) 0.39(6) Uiso 0.5 1 d DG U . . .
H16C H 0.494547 0.447891 0.158426 0.470 Uiso 0.5 1 calc R . . . .
C20C C 0.354(7) 0.4563(17) 0.071(5) 0.39(6) Uiso 0.5 1 d DG U . . .
H20C H 0.313490 0.428399 0.073786 0.471 Uiso 0.5 1 calc R . . . .
C19C C 0.323(5) 0.495(3) 0.019(2) 0.37(6) Uiso 0.5 1 d DG U . . .
H19C H 0.259591 0.497478 -0.018765 0.449 Uiso 0.5 1 calc R . . . .
C18C C 0.407(8) 0.530(2) 0.035(3) 0.37(6) Uiso 0.5 1 d DG U . . .
H18C H 0.407337 0.559662 0.008675 0.446 Uiso 0.5 1 calc R . . . .
Co2 Co 1.000000 0.500000 0.500000 0.183(5) Uiso 1 2 d S T P . .
C25C C 1.078(4) 0.5601(17) 0.510(3) 0.24(2) Uiso 1 1 d . U . . .
H25C H 1.114884 0.570851 0.476302 0.291 Uiso 1 1 calc R . . . .
C24C C 0.970(4) 0.5704(14) 0.506(2) 0.19(2) Uiso 1 1 d G U . . .
H24C H 0.923287 0.588973 0.468797 0.233 Uiso 1 1 calc R . . . .
C23C C 0.944(3) 0.5472(17) 0.568(3) 0.22(2) Uiso 1 1 d G U . . .
H23C H 0.878806 0.547982 0.578458 0.270 Uiso 1 1 calc R . . . .
C22C C 1.037(5) 0.5227(15) 0.610(2) 0.25(2) Uiso 1 1 d G U . . .
H22C H 1.042911 0.504528 0.653737 0.296 Uiso 1 1 calc R . . . .
C21C C 1.120(3) 0.5306(17) 0.574(3) 0.22(2) Uiso 1 1 d G U . . .
H21C H 1.188816 0.518661 0.590601 0.264 Uiso 1 1 calc R . . . .
O4W O 0.361(2) 0.6844(10) 0.0526(17) 0.129(11) Uiso 1 1 d . . . . .
O5W O 0.191(2) 0.7001(9) 0.1149(16) 0.113(10) Uiso 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
Zn1 N1 2.042(16) . ?
Zn1 N8 2.16(3) . ?
Zn1 N13 2.15(3) . ?
Zn1 N31 2.08(5) 1_456 ?
Zn1 N38 2.2(3) 1_456 ?
Zn1 N43 2.13(2) 1_456 ?
V1 V4 3.062(7) . ?
V1 V5 3.044(8) . ?
V1 O1 1.58(2) . ?
V1 O7 1.87(2) . ?
V1 O8 1.848(19) . ?
V1 O9 1.992(19) . ?
V1 O10 2.011(19) . ?
V1 O19 2.281(16) . ?
V2 V5 3.045(7) . ?
V2 V6 3.031(7) . ?
V2 O2 1.603(18) . ?
V2 O10 2.063(18) . ?
V2 O11 1.999(18) . ?
V2 O12 1.863(18) . ?
V2 O19 2.240(16) . ?
V2 O18 1.757(18) . ?
V3 V4 3.034(8) . ?
V3 V6 3.049(8) . ?
V3 O3 1.56(2) . ?
V3 O9 2.001(18) . ?
V3 O11 2.026(17) . ?
V3 O14 1.80(2) . ?
V3 O17 1.859(18) . ?
V3 O19 2.241(17) . ?
V4 O4 1.623(19) . ?
V4 O8 1.832(19) . ?
V4 O13 2.00(2) . ?
V4 O14 1.85(2) . ?
V4 O16 2.051(18) . ?
V4 O19 2.267(17) . ?
V5 O5 1.55(2) . ?
V5 O7 1.84(2) . ?
V5 O12 1.809(17) . ?
V5 O13 2.08(2) . ?
V5 O15 2.043(18) . ?
V5 O19 2.249(17) . ?
V6 O6 1.556(19) . ?
V6 O15 2.03(2) . ?
V6 O16 2.050(18) . ?
V6 O17 1.825(19) . ?
V6 O19 2.232(16) . ?
V6 O18 1.873(19) . ?
N1 C6 1.3900 . ?
N1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C6 N12 1.38(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C4 C17 1.54(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 N7 1.36(2) . ?
N7 N8 1.34(3) . ?
N7 C11 1.29(3) . ?
N8 C9 1.41(3) . ?
O9 C53 1.46(3) . ?
C9 C10 1.27(4) . ?
O10 C52 1.44(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.39(4) . ?
O11 C51 1.50(3) . ?
C11 H11 0.9300 . ?
N12 N13 1.40(3) . ?
N12 C16 1.31(4) . ?
O13 C23 1.45(3) . ?
N13 C14 1.32(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.33(4) . ?
O15 C21 1.53(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(4) . ?
O16 C22 1.50(3) . ?
C16 H16 0.9300 . ?
C17 O24 1.28(4) . ?
C17 N19 1.27(4) . ?
N19 H19 0.8600 . ?
N19 C20 1.48(3) . ?
C20 C21 1.59(4) . ?
C20 C22 1.45(4) . ?
C20 C23 1.50(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C34 C33 1.3900 . ?
C34 C35 1.3900 . ?
C34 C47 1.54(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 N31 1.3900 . ?
C32 N37 1.306(18) . ?
N31 C36 1.3900 . ?
C36 C35 1.3900 . ?
C36 N42 1.36(2) . ?
C35 H35 0.9300 . ?
N37 C41 1.4200 . ?
N37 N38 1.4200 . ?
C41 H41 0.9300 . ?
C41 C40 1.4200 . ?
C40 H40 0.9300 . ?
C40 C39 1.4200 . ?
C39 H39 0.9300 . ?
C39 N38 1.4200 . ?
N42 N43 1.44(3) . ?
N42 C46 1.29(3) . ?
N43 C44 1.23(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.37(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.37(3) . ?
C46 H46 0.9300 . ?
C47 O48 1.18(3) . ?
C47 N49 1.31(4) . ?
N49 H49 0.8600 . ?
N49 C50 1.46(3) . ?
C50 C51 1.51(3) . ?
C50 C52 1.54(4) . ?
C50 C53 1.53(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C11C H11C 0.9300 . ?
C11C C12C 1.4200 . ?
C11C C15C 1.4200 . ?
C12C H12C 0.9300 . ?
C12C C13C 1.4200 . ?
C13C H13C 0.9300 . ?
C13C C14C 1.4200 . ?
C14C H14C 0.9300 . ?
C14C C15C 1.4200 . ?
C15C H15C 0.9300 . ?
C17C H17C 0.9300 . ?
C17C C16C 1.4200 . ?
C17C C18C 1.4200 . ?
C16C H16C 0.9300 . ?
C16C C20C 1.4200 . ?
C20C H20C 0.9300 . ?
C20C C19C 1.4200 . ?
C19C H19C 0.9300 . ?
C19C C18C 1.4200 . ?
C18C H18C 0.9300 . ?
C25C H25C 0.9300 . ?
C25C C24C 1.4200 . ?
C25C C21C 1.4200 . ?
C24C H24C 0.9300 . ?
C24C C23C 1.4200 . ?
C23C H23C 0.9300 . ?
C23C C22C 1.4200 . ?
C22C H22C 0.9300 . ?
C22C C21C 1.4200 . ?
C21C H21C 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N8 72.1(9) . . ?
N1 Zn1 N13 77.1(10) . . ?
N1 Zn1 N31 164(8) . 1_456 ?
N1 Zn1 N38 104(2) . 1_456 ?
N1 Zn1 N43 105.6(8) . 1_456 ?
N8 Zn1 N38 91(10) . 1_456 ?
N13 Zn1 N8 148.9(10) . . ?
N13 Zn1 N38 92(9) . 1_456 ?
N31 Zn1 N8 92(8) 1_456 . ?
N31 Zn1 N13 119(8) 1_456 . ?
N31 Zn1 N38 74(7) 1_456 1_456 ?
N31 Zn1 N43 75(7) 1_456 1_456 ?
N43 Zn1 N8 91.9(9) 1_456 . ?
N43 Zn1 N13 100.8(9) 1_456 . ?
N43 Zn1 N38 149.7(16) 1_456 1_456 ?
V5 V1 V4 66.10(18) . . ?
O1 V1 V4 136.0(8) . . ?
O1 V1 V5 136.3(9) . . ?
O1 V1 O7 101.9(10) . . ?
O1 V1 O8 102.7(10) . . ?
O1 V1 O9 98.8(10) . . ?
O1 V1 O10 99.4(9) . . ?
O1 V1 O19 174.5(8) . . ?
O7 V1 V4 88.5(6) . . ?
O7 V1 V5 34.5(6) . . ?
O7 V1 O9 158.4(8) . . ?
O7 V1 O10 87.6(9) . . ?
O7 V1 O19 81.9(7) . . ?
O8 V1 V4 33.5(6) . . ?
O8 V1 V5 87.1(6) . . ?
O8 V1 O7 92.9(9) . . ?
O8 V1 O9 88.4(8) . . ?
O8 V1 O10 157.3(8) . . ?
O8 V1 O19 81.0(7) . . ?
O9 V1 V4 80.8(5) . . ?
O9 V1 V5 124.2(6) . . ?
O9 V1 O10 83.1(8) . . ?
O9 V1 O19 77.1(7) . . ?
O10 V1 V4 123.9(6) . . ?
O10 V1 V5 80.5(6) . . ?
O10 V1 O19 76.6(7) . . ?
O19 V1 V4 47.5(4) . . ?
O19 V1 V5 47.3(4) . . ?
V6 V2 V5 66.54(17) . . ?
O2 V2 V5 136.7(7) . . ?
O2 V2 V6 138.5(7) . . ?
O2 V2 O10 97.1(8) . . ?
O2 V2 O11 97.3(8) . . ?
O2 V2 O12 103.7(9) . . ?
O2 V2 O19 172.1(8) . . ?
O2 V2 O18 104.1(9) . . ?
O10 V2 V5 79.7(5) . . ?
O10 V2 V6 123.6(6) . . ?
O10 V2 O19 76.6(7) . . ?
O11 V2 V5 124.4(5) . . ?
O11 V2 V6 82.0(5) . . ?
O11 V2 O10 81.7(7) . . ?
O11 V2 O19 77.4(7) . . ?
O12 V2 V5 33.4(5) . . ?
O12 V2 V6 88.2(5) . . ?
O12 V2 O10 86.6(8) . . ?
O12 V2 O11 157.1(8) . . ?
O12 V2 O19 80.8(7) . . ?
O19 V2 V5 47.4(4) . . ?
O19 V2 V6 47.2(4) . . ?
O18 V2 V5 89.0(6) . . ?
O18 V2 V6 34.6(6) . . ?
O18 V2 O10 157.9(9) . . ?
O18 V2 O11 89.2(8) . . ?
O18 V2 O12 94.4(8) . . ?
O18 V2 O19 81.8(7) . . ?
V6 V3 V4 65.67(17) . . ?
O3 V3 V4 137.2(8) . . ?
O3 V3 V6 136.8(8) . . ?
O3 V3 O9 97.7(9) . . ?
O3 V3 O11 97.4(9) . . ?
O3 V3 O14 103.1(11) . . ?
O3 V3 O17 103.3(10) . . ?
O3 V3 O19 173.0(9) . . ?
O9 V3 V4 81.4(5) . . ?
O9 V3 V6 124.6(6) . . ?
O9 V3 O19 77.8(7) . . ?
O11 V3 V4 124.7(5) . . ?
O11 V3 V6 81.2(5) . . ?
O11 V3 O9 83.3(7) . . ?
O11 V3 O19 76.8(6) . . ?
O14 V3 V4 34.3(7) . . ?
O14 V3 V6 87.7(7) . . ?
O14 V3 O9 88.3(8) . . ?
O14 V3 O11 158.8(9) . . ?
O14 V3 O17 92.4(8) . . ?
O14 V3 O19 82.4(8) . . ?
O17 V3 V4 87.0(6) . . ?
O17 V3 V6 33.8(6) . . ?
O17 V3 O9 158.2(9) . . ?
O17 V3 O11 88.4(8) . . ?
O17 V3 O19 80.7(7) . . ?
O19 V3 V4 48.1(4) . . ?
O19 V3 V6 46.9(4) . . ?
V3 V4 V1 65.40(17) . . ?
O4 V4 V1 134.2(7) . . ?
O4 V4 V3 139.0(9) . . ?
O4 V4 O8 100.5(9) . . ?
O4 V4 O13 95.4(10) . . ?
O4 V4 O14 105.8(11) . . ?
O4 V4 O16 98.4(8) . . ?
O4 V4 O19 173.0(9) . . ?
O8 V4 V1 33.9(6) . . ?
O8 V4 V3 88.2(6) . . ?
O8 V4 O13 87.3(8) . . ?
O8 V4 O14 94.4(9) . . ?
O8 V4 O16 159.8(9) . . ?
O8 V4 O19 81.7(7) . . ?
O13 V4 V1 82.1(6) . . ?
O13 V4 V3 125.2(6) . . ?
O13 V4 O16 83.9(8) . . ?
O13 V4 O19 78.0(7) . . ?
O14 V4 V1 87.1(6) . . ?
O14 V4 V3 33.2(6) . . ?
O14 V4 O13 157.9(9) . . ?
O14 V4 O16 87.2(8) . . ?
O14 V4 O19 80.5(8) . . ?
O16 V4 V1 126.5(6) . . ?
O16 V4 V3 82.1(5) . . ?
O16 V4 O19 78.7(7) . . ?
O19 V4 V1 47.9(4) . . ?
O19 V4 V3 47.3(4) . . ?
V2 V5 V1 66.79(17) . . ?
O5 V5 V1 137.7(8) . . ?
O5 V5 V2 136.4(8) . . ?
O5 V5 O7 102.7(10) . . ?
O5 V5 O12 102.1(10) . . ?
O5 V5 O13 98.4(9) . . ?
O5 V5 O15 97.0(9) . . ?
O5 V5 O19 172.3(9) . . ?
O7 V5 V1 35.2(6) . . ?
O7 V5 V2 90.2(6) . . ?
O7 V5 O13 88.5(8) . . ?
O7 V5 O15 159.3(9) . . ?
O7 V5 O19 83.4(8) . . ?
O12 V5 V1 89.3(6) . . ?
O12 V5 V2 34.5(6) . . ?
O12 V5 O7 95.7(8) . . ?
O12 V5 O13 157.5(8) . . ?
O12 V5 O15 86.4(7) . . ?
O12 V5 O19 81.7(7) . . ?
O13 V5 V1 81.5(6) . . ?
O13 V5 V2 123.8(6) . . ?
O13 V5 O19 76.9(7) . . ?
O15 V5 V1 124.5(6) . . ?
O15 V5 V2 79.9(5) . . ?
O15 V5 O13 82.1(7) . . ?
O15 V5 O19 76.5(7) . . ?
O19 V5 V1 48.2(4) . . ?
O19 V5 V2 47.1(4) . . ?
V2 V6 V3 65.79(17) . . ?
O6 V6 V2 134.9(7) . . ?
O6 V6 V3 137.4(8) . . ?
O6 V6 O15 98.0(9) . . ?
O6 V6 O16 97.6(9) . . ?
O6 V6 O17 103.0(9) . . ?
O6 V6 O19 174.5(8) . . ?
O6 V6 O18 102.9(9) . . ?
O15 V6 V2 80.4(5) . . ?
O15 V6 V3 124.2(6) . . ?
O15 V6 O16 85.3(8) . . ?
O15 V6 O19 77.1(7) . . ?
O16 V6 V2 126.9(5) . . ?
O16 V6 V3 81.8(6) . . ?
O16 V6 O19 79.6(7) . . ?
O17 V6 V2 88.4(6) . . ?
O17 V6 V3 34.5(5) . . ?
O17 V6 O15 158.3(8) . . ?
O17 V6 O16 86.7(8) . . ?
O17 V6 O19 81.6(7) . . ?
O17 V6 O18 94.2(8) . . ?
O19 V6 V2 47.4(4) . . ?
O19 V6 V3 47.2(4) . . ?
O18 V6 V2 32.2(6) . . ?
O18 V6 V3 87.0(6) . . ?
O18 V6 O15 86.3(8) . . ?
O18 V6 O16 158.8(8) . . ?
O18 V6 O19 79.6(7) . . ?
C6 N1 Zn1 117.9(14) . . ?
C6 N1 C2 120.0 . . ?
C2 N1 Zn1 122.1(14) . . ?
N1 C6 C5 120.0 . . ?
N12 C6 N1 115(2) . . ?
N12 C6 C5 125(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C17 123(3) . . ?
C3 C4 C17 117(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 N1 120.0 . . ?
N7 C2 N1 112(2) . . ?
N7 C2 C3 128(2) . . ?
V5 O7 V1 110.3(10) . . ?
N8 N7 C2 116(2) . . ?
C11 N7 C2 131(3) . . ?
C11 N7 N8 112(3) . . ?
V1 O8 V4 112.6(10) . . ?
N7 N8 Zn1 117.4(18) . . ?
N7 N8 C9 100(2) . . ?
C9 N8 Zn1 142(2) . . ?
V1 O9 V3 111.1(9) . . ?
C53 O9 V1 116.7(16) . . ?
C53 O9 V3 119.1(15) . . ?
C10 C9 N8 115(3) . . ?
V1 O10 V2 110.7(9) . . ?
C52 O10 V1 118.9(16) . . ?
C52 O10 V2 117.1(15) . . ?
C9 C10 H10 128.4 . . ?
C9 C10 C11 103(3) . . ?
C11 C10 H10 128.4 . . ?
V3 O11 V2 110.3(8) . . ?
C51 O11 V2 118.3(16) . . ?
C51 O11 V3 118.8(16) . . ?
N7 C11 C10 109(3) . . ?
N7 C11 H11 125.3 . . ?
C10 C11 H11 125.3 . . ?
V5 O12 V2 112.1(10) . . ?
C6 N12 N13 118(3) . . ?
C16 N12 C6 128(3) . . ?
C16 N12 N13 114(3) . . ?
V4 O13 V5 109.3(9) . . ?
C23 O13 V4 119.5(17) . . ?
C23 O13 V5 119.2(17) . . ?
N12 N13 Zn1 112(2) . . ?
C14 N13 Zn1 148(2) . . ?
C14 N13 N12 99(3) . . ?
V3 O14 V4 112.5(11) . . ?
N13 C14 H14 121.3 . . ?
N13 C14 C15 117(3) . . ?
C15 C14 H14 121.3 . . ?
V6 O15 V5 109.9(9) . . ?
C21 O15 V5 115.3(15) . . ?
C21 O15 V6 121.4(16) . . ?
C14 C15 H15 128.1 . . ?
C16 C15 C14 104(3) . . ?
C16 C15 H15 128.1 . . ?
V6 O16 V4 107.1(8) . . ?
C22 O16 V4 117.2(15) . . ?
C22 O16 V6 116.0(17) . . ?
N12 C16 C15 105(3) . . ?
N12 C16 H16 127.3 . . ?
C15 C16 H16 127.3 . . ?
V6 O17 V3 111.7(9) . . ?
O24 C17 C4 120(3) . . ?
N19 C17 C4 116(3) . . ?
N19 C17 O24 123(4) . . ?
C17 N19 H19 116.4 . . ?
C17 N19 C20 127(3) . . ?
C20 N19 H19 116.4 . . ?
N19 C20 C21 99(3) . . ?
N19 C20 C22 107(3) . . ?
N19 C20 C23 113(2) . . ?
C22 C20 C21 114(3) . . ?
C22 C20 C23 113(3) . . ?
C23 C20 C21 111(2) . . ?
V2 O19 V1 95.7(6) . . ?
V2 O19 V3 94.9(6) . . ?
V2 O19 V4 179.5(9) . . ?
V2 O19 V5 85.5(6) . . ?
V3 O19 V1 93.5(6) . . ?
V3 O19 V4 84.6(6) . . ?
V3 O19 V5 177.9(8) . . ?
V4 O19 V1 84.6(6) . . ?
V5 O19 V1 84.4(6) . . ?
V5 O19 V4 95.0(6) . . ?
V6 O19 V1 178.8(9) . . ?
V6 O19 V2 85.4(6) . . ?
V6 O19 V3 85.9(6) . . ?
V6 O19 V4 94.3(6) . . ?
V6 O19 V5 96.2(6) . . ?
O15 C21 C20 107(2) . . ?
O15 C21 H21A 110.3 . . ?
O15 C21 H21B 110.3 . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
O16 C22 H22A 108.6 . . ?
O16 C22 H22B 108.6 . . ?
C20 C22 O16 115(3) . . ?
C20 C22 H22A 108.6 . . ?
C20 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O13 C23 C20 110(2) . . ?
O13 C23 H23A 109.7 . . ?
O13 C23 H23B 109.7 . . ?
C20 C23 H23A 109.7 . . ?
C20 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
V2 O18 V6 113.2(10) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C47 113.7(18) . . ?
C35 C34 C47 126.1(18) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
N31 C32 C33 120.0 . . ?
N37 C32 C33 130.8(15) . . ?
N37 C32 N31 109.1(15) . . ?
C32 N31 Zn1 121.9(10) . 1_654 ?
C32 N31 C36 120.0 . . ?
C36 N31 Zn1 118.0(10) . 1_654 ?
N31 C36 C35 120.0 . . ?
N42 C36 N31 116.1(15) . . ?
N42 C36 C35 123.1(15) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C32 N37 C41 127.7(16) . . ?
C32 N37 N38 124.3(16) . . ?
C41 N37 N38 108.0 . . ?
N37 C41 H41 126.0 . . ?
N37 C41 C40 108.0 . . ?
C40 C41 H41 126.0 . . ?
C41 C40 H40 126.0 . . ?
C39 C40 C41 108.0 . . ?
C39 C40 H40 126.0 . . ?
C40 C39 H39 126.0 . . ?
C40 C39 N38 108.0 . . ?
N38 C39 H39 126.0 . . ?
N37 N38 Zn1 109.7(11) . 1_654 ?
C39 N38 Zn1 141.4(11) . 1_654 ?
C39 N38 N37 108.0 . . ?
C36 N42 N43 113.7(18) . . ?
C46 N42 C36 132(2) . . ?
C46 N42 N43 114(2) . . ?
N42 N43 Zn1 115.2(15) . 1_654 ?
C44 N43 Zn1 145(2) . 1_654 ?
C44 N43 N42 99(2) . . ?
N43 C44 H44 120.9 . . ?
N43 C44 C45 118(3) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 128.2 . . ?
C46 C45 C44 104(3) . . ?
C46 C45 H45 128.2 . . ?
N42 C46 C45 105(2) . . ?
N42 C46 H46 127.6 . . ?
C45 C46 H46 127.6 . . ?
O48 C47 C34 119(3) . . ?
O48 C47 N49 130(3) . . ?
N49 C47 C34 111(3) . . ?
C47 N49 H49 118.7 . . ?
C47 N49 C50 123(3) . . ?
C50 N49 H49 118.7 . . ?
N49 C50 C51 109(2) . . ?
N49 C50 C52 103(2) . . ?
N49 C50 C53 113(2) . . ?
C52 C50 C51 109(3) . . ?
C53 C50 C51 114(2) . . ?
C53 C50 C52 110(2) . . ?
O11 C51 C50 110(2) . . ?
O11 C51 H51A 109.6 . . ?
O11 C51 H51B 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
O10 C52 C50 112(2) . . ?
O10 C52 H52A 109.1 . . ?
O10 C52 H52B 109.1 . . ?
C50 C52 H52A 109.1 . . ?
C50 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
O9 C53 H53A 109.2 . . ?
O9 C53 H53B 109.2 . . ?
C50 C53 O9 112(2) . . ?
C50 C53 H53A 109.2 . . ?
C50 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C12C C11C H11C 126.0 . . ?
C12C C11C C15C 108.0 . . ?
C15C C11C H11C 126.0 . . ?
C11C C12C H12C 126.0 . . ?
C13C C12C C11C 108.0 . . ?
C13C C12C H12C 126.0 . . ?
C12C C13C H13C 126.0 . . ?
C12C C13C C14C 108.0 . . ?
C14C C13C H13C 126.0 . . ?
C13C C14C H14C 126.0 . . ?
C13C C14C C15C 108.0 . . ?
C15C C14C H14C 126.0 . . ?
C11C C15C C14C 108.0 . . ?
C11C C15C H15C 126.0 . . ?
C14C C15C H15C 126.0 . . ?
C16C C17C H17C 126.0 . . ?
C16C C17C C18C 108.0 . . ?
C18C C17C H17C 126.0 . . ?
C17C C16C H16C 126.0 . . ?
C20C C16C C17C 108.0 . . ?
C20C C16C H16C 126.0 . . ?
C16C C20C H20C 126.0 . . ?
C16C C20C C19C 108.0 . . ?
C19C C20C H20C 126.0 . . ?
C20C C19C H19C 126.0 . . ?
C18C C19C C20C 108.0 . . ?
C18C C19C H19C 126.0 . . ?
C17C C18C H18C 126.0 . . ?
C19C C18C C17C 108.0 . . ?
C19C C18C H18C 126.0 . . ?
C24C C25C H25C 126.0 . . ?
C24C C25C C21C 108.0 . . ?
C21C C25C H25C 126.0 . . ?
C25C C24C H24C 126.0 . . ?
C25C C24C C23C 108.0 . . ?
C23C C24C H24C 126.0 . . ?
C24C C23C H23C 126.0 . . ?
C22C C23C C24C 108.0 . . ?
C22C C23C H23C 126.0 . . ?
C23C C22C H22C 126.0 . . ?
C21C C22C C23C 108.0 . . ?
C21C C22C H22C 126.0 . . ?
C25C C21C H21C 126.0 . . ?
C22C C21C C25C 108.0 . . ?
C22C C21C H21C 126.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C6 C5 -178.6(13) . . . . ?
Zn1 N1 C6 N12 -0.8(19) . . . . ?
Zn1 N1 C2 C3 178.5(13) . . . . ?
Zn1 N1 C2 N7 -5.9(18) . . . . ?
Zn1 N8 C9 C10 169(2) . . . . ?
Zn1 N13 C14 C15 -175(3) . . . . ?
Zn1 N31 C36 C35 176.4(12) 1_654 . . . ?
Zn1 N31 C36 N42 6.3(17) 1_654 . . . ?
Zn1 N43 C44 C45 166(3) 1_654 . . . ?
V1 V4 O14 V3 46.8(9) . . . . ?
V1 V5 O12 V2 -47.3(8) . . . . ?
V1 O9 C53 C50 71(2) . . . . ?
V1 O10 C52 C50 -67(2) . . . . ?
V2 V5 O7 V1 46.5(9) . . . . ?
V2 V6 O17 V3 -46.8(8) . . . . ?
V2 O10 C52 C50 70(3) . . . . ?
V2 O11 C51 C50 -72(3) . . . . ?
V3 V4 O8 V1 -45.5(9) . . . . ?
V3 V6 O18 V2 46.6(10) . . . . ?
V3 O9 C53 C50 -67(3) . . . . ?
V3 O11 C51 C50 66(3) . . . . ?
V4 V1 O7 V5 47.5(9) . . . . ?
V4 V3 O17 V6 -48.3(8) . . . . ?
V4 O13 C23 C20 70(3) . . . . ?
V4 O16 C22 C20 -61(3) . . . . ?
V5 V1 O8 V4 -48.8(9) . . . . ?
V5 V2 O18 V6 47.4(9) . . . . ?
V5 O13 C23 C20 -69(3) . . . . ?
V5 O15 C21 C20 73(2) . . . . ?
V6 V2 O12 V5 -47.4(8) . . . . ?
V6 V3 O14 V4 47.7(9) . . . . ?
V6 O15 C21 C20 -63(3) . . . . ?
V6 O16 C22 C20 67(3) . . . . ?
O1 V1 O7 V5 -175.7(10) . . . . ?
O1 V1 O8 V4 174.3(12) . . . . ?
N1 C6 C5 C4 0.0 . . . . ?
N1 C6 N12 N13 5(3) . . . . ?
N1 C6 N12 C16 -180(3) . . . . ?
N1 C2 N7 N8 4(3) . . . . ?
N1 C2 N7 C11 176(2) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
C6 N1 C2 N7 175.6(18) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 C17 169(3) . . . . ?
C6 N12 N13 Zn1 -6(3) . . . . ?
C6 N12 N13 C14 -180(2) . . . . ?
C6 N12 C16 C15 -177(3) . . . . ?
C5 C6 N12 N13 -177.8(18) . . . . ?
C5 C6 N12 C16 -2(4) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C17 O24 -125(3) . . . . ?
C5 C4 C17 N19 51(4) . . . . ?
C4 C3 C2 N1 0.0 . . . . ?
C4 C3 C2 N7 -175(2) . . . . ?
C4 C17 N19 C20 176(3) . . . . ?
C3 C4 C17 O24 45(4) . . . . ?
C3 C4 C17 N19 -139(3) . . . . ?
C3 C2 N7 N8 178.8(16) . . . . ?
C3 C2 N7 C11 -9(4) . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C2 N1 C6 N12 178(2) . . . . ?
C2 N7 N8 Zn1 0(3) . . . . ?
C2 N7 N8 C9 175(2) . . . . ?
C2 N7 C11 C10 -172(2) . . . . ?
O2 V2 O12 V5 172.8(9) . . . . ?
O2 V2 O18 V6 -174.3(10) . . . . ?
O3 V3 O14 V4 -174.6(11) . . . . ?
O3 V3 O17 V6 173.7(11) . . . . ?
O4 V4 O8 V1 174.8(12) . . . . ?
O4 V4 O14 V3 -177.8(10) . . . . ?
O5 V5 O7 V1 -175.5(10) . . . . ?
O5 V5 O12 V2 173.8(10) . . . . ?
O6 V6 O17 V3 177.3(10) . . . . ?
O6 V6 O18 V2 -175.3(11) . . . . ?
O7 V1 O8 V4 -82.9(11) . . . . ?
O7 V5 O12 V2 -81.9(10) . . . . ?
N7 N8 C9 C10 -5(4) . . . . ?
O8 V1 O7 V5 80.7(10) . . . . ?
O8 V4 O14 V3 79.9(11) . . . . ?
N8 N7 C11 C10 1(3) . . . . ?
N8 C9 C10 C11 5(4) . . . . ?
O9 V1 O7 V5 -12(3) . . . . ?
O9 V1 O8 V4 75.6(11) . . . . ?
O9 V3 O14 V4 -77.0(11) . . . . ?
O9 V3 O17 V6 9(3) . . . . ?
C9 C10 C11 N7 -3(4) . . . . ?
O10 V1 O7 V5 -76.6(10) . . . . ?
O10 V1 O8 V4 8(3) . . . . ?
O10 V2 O12 V5 76.4(9) . . . . ?
O10 V2 O18 V6 -12(3) . . . . ?
O11 V2 O12 V5 17(2) . . . . ?
O11 V2 O18 V6 -77.0(10) . . . . ?
O11 V3 O14 V4 -10(3) . . . . ?
O11 V3 O17 V6 76.5(10) . . . . ?
C11 N7 N8 Zn1 -173.8(18) . . . . ?
C11 N7 N8 C9 2(3) . . . . ?
O12 V2 O18 V6 80.4(11) . . . . ?
O12 V5 O7 V1 80.7(10) . . . . ?
N12 C6 C5 C4 -178(2) . . . . ?
N12 N13 C14 C15 -6(3) . . . . ?
O13 V4 O8 V1 79.8(11) . . . . ?
O13 V4 O14 V3 -14(3) . . . . ?
O13 V5 O7 V1 -77.2(10) . . . . ?
O13 V5 O12 V2 18(3) . . . . ?
N13 N12 C16 C15 -1(4) . . . . ?
N13 C14 C15 C16 6(4) . . . . ?
O14 V3 O17 V6 -82.2(11) . . . . ?
O14 V4 O8 V1 -78.2(12) . . . . ?
C14 C15 C16 N12 -3(4) . . . . ?
O15 V5 O7 V1 -14(3) . . . . ?
O15 V5 O12 V2 77.4(10) . . . . ?
O15 V6 O17 V3 12(3) . . . . ?
O15 V6 O18 V2 -77.9(11) . . . . ?
O16 V4 O8 V1 16(3) . . . . ?
O16 V4 O14 V3 -79.9(10) . . . . ?
O16 V6 O17 V3 80.3(10) . . . . ?
O16 V6 O18 V2 -11(3) . . . . ?
C16 N12 N13 Zn1 178(2) . . . . ?
C16 N12 N13 C14 4(3) . . . . ?
O17 V3 O14 V4 81.2(11) . . . . ?
O17 V6 O18 V2 80.4(11) . . . . ?
C17 C4 C3 C2 -170(2) . . . . ?
C17 N19 C20 C21 157(3) . . . . ?
C17 N19 C20 C22 -84(4) . . . . ?
C17 N19 C20 C23 40(5) . . . . ?
O24 C17 N19 C20 -8(6) . . . . ?
N19 C20 C21 O15 173(2) . . . . ?
N19 C20 C22 O16 -174(2) . . . . ?
N19 C20 C23 O13 175(2) . . . . ?
O19 V1 O7 V5 0.2(9) . . . . ?
O19 V1 O8 V4 -1.6(10) . . . . ?
O19 V2 O12 V5 -0.6(8) . . . . ?
O19 V2 O18 V6 0.3(10) . . . . ?
O19 V3 O14 V4 0.9(9) . . . . ?
O19 V3 O17 V6 -0.4(8) . . . . ?
O19 V4 O8 V1 1.6(10) . . . . ?
O19 V4 O14 V3 -0.9(9) . . . . ?
O19 V5 O7 V1 -0.2(9) . . . . ?
O19 V5 O12 V2 0.6(8) . . . . ?
O19 V6 O17 V3 0.4(9) . . . . ?
O19 V6 O18 V2 -0.3(10) . . . . ?
C21 C20 C22 O16 -66(3) . . . . ?
C21 C20 C23 O13 66(3) . . . . ?
C22 C20 C21 O15 61(3) . . . . ?
C22 C20 C23 O13 -64(3) . . . . ?
C23 C20 C21 O15 -68(3) . . . . ?
C23 C20 C22 O16 62(3) . . . . ?
O18 V2 O12 V5 -81.5(10) . . . . ?
O18 V6 O17 V3 -78.4(10) . . . . ?
C34 C33 C32 N31 0.0 . . . . ?
C34 C33 C32 N37 -178(2) . . . . ?
C34 C47 N49 C50 179(2) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C47 O48 -50(3) . . . . ?
C33 C34 C47 N49 129(2) . . . . ?
C33 C32 N31 Zn1 -176.3(13) . . . 1_654 ?
C33 C32 N31 C36 0.0 . . . . ?
C33 C32 N37 C41 3(3) . . . . ?
C33 C32 N37 N38 -177.8(13) . . . . ?
C32 N31 C36 C35 0.0 . . . . ?
C32 N31 C36 N42 -170.1(19) . . . . ?
C32 N37 C41 C40 179(2) . . . . ?
C32 N37 N38 Zn1 -8(2) . . . 1_654 ?
C32 N37 N38 C39 -179(2) . . . . ?
N31 C32 N37 C41 -174.9(13) . . . . ?
N31 C32 N37 N38 4(2) . . . . ?
N31 C36 C35 C34 0.0 . . . . ?
N31 C36 N42 N43 -13(2) . . . . ?
N31 C36 N42 C46 172(2) . . . . ?
C36 N42 N43 Zn1 14(2) . . . 1_654 ?
C36 N42 N43 C44 -174(2) . . . . ?
C36 N42 C46 C45 173(2) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C35 C34 C47 O48 125(3) . . . . ?
C35 C34 C47 N49 -56(3) . . . . ?
C35 C36 N42 N43 176.9(15) . . . . ?
C35 C36 N42 C46 2(3) . . . . ?
N37 C32 N31 Zn1 2.0(17) . . . 1_654 ?
N37 C32 N31 C36 178.3(18) . . . . ?
N37 C41 C40 C39 0.0 . . . . ?
C41 N37 N38 Zn1 171.5(13) . . . 1_654 ?
C41 N37 N38 C39 0.0 . . . . ?
C41 C40 C39 N38 0.0 . . . . ?
C40 C39 N38 Zn1 -167.1(19) . . . 1_654 ?
C40 C39 N38 N37 0.0 . . . . ?
N38 N37 C41 C40 0.0 . . . . ?
N42 C36 C35 C34 169(2) . . . . ?
N42 N43 C44 C45 -2(3) . . . . ?
N43 N42 C46 C45 -2(3) . . . . ?
N43 C44 C45 C46 1(4) . . . . ?
C44 C45 C46 N42 0(3) . . . . ?
C46 N42 N43 Zn1 -170.0(17) . . . 1_654 ?
C46 N42 N43 C44 2(3) . . . . ?
C47 C34 C33 C32 175(2) . . . . ?
C47 C34 C35 C36 -175(3) . . . . ?
C47 N49 C50 C51 63(4) . . . . ?
C47 N49 C50 C52 178(3) . . . . ?
C47 N49 C50 C53 -64(4) . . . . ?
O48 C47 N49 C50 -1(5) . . . . ?
N49 C50 C51 O11 175(2) . . . . ?
N49 C50 C52 O10 180(2) . . . . ?
N49 C50 C53 O9 -176(2) . . . . ?
C51 C50 C52 O10 -65(3) . . . . ?
C51 C50 C53 O9 60(3) . . . . ?
C52 C50 C51 O11 64(3) . . . . ?
C52 C50 C53 O9 -62(3) . . . . ?
C53 C50 C51 O11 -59(3) . . . . ?
C53 C50 C52 O10 60(3) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C12C C11C C15C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C11C 0.0 . . . . ?
C15C C11C C12C C13C 0.0 . . . . ?
C17C C16C C20C C19C 0.0 . . . . ?
C16C C17C C18C C19C 0.0 . . . . ?
C16C C20C C19C C18C 0.0 . . . . ?
C20C C19C C18C C17C 0.0 . . . . ?
C18C C17C C16C C20C 0.0 . . . . ?
C25C C24C C23C C22C 0.0 . . . . ?
C24C C25C C21C C22C 0.0 . . . . ?
C24C C23C C22C C21C 0.0 . . . . ?
C23C C22C C21C C25C 0.0 . . . . ?
C21C C25C C24C C23C 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 444.5 45.9 ?
2 0.000 0.000 0.500 36.6 7.7 ?
3 0.500 0.500 0.500 444.5 45.9 ?
4 0.000 0.500 1.000 36.6 7.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2213982'
loop_
_audit_author_name
_audit_author_address
'Miguel Clemente-Leon' 'Universidad de Valencia'
_audit_update_record             
;
2022-10-19 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C32 H30 N12 O21 V6, 2(C16 H36 N), 2(C4 H9 N O)'
_chemical_formula_sum            'C72 H120 N16 O23 V6'
_chemical_formula_weight         1883.47
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1948(3)
_cell_length_b                   15.4967(2)
_cell_length_c                   18.2880(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.713(3)
_cell_angle_gamma                90
_cell_volume                     4352.96(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19437
_cell_measurement_temperature    120(2)
_cell_measurement_theta_min      3.4320
_cell_measurement_theta_max      25.5510
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,

Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)

(compiled Aug 13 2014,18:06:01)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            114963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         3.310
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       ?
_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                7510
_reflns_number_total             9981
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.049
_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)+(0.0594P)²+5.7393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B)
2.b Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_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
V1 V 0.88880(3) 0.02381(3) -0.12368(3) 0.02099(12) Uani 1 1 d . . . . .
V2 V 0.91855(3) 0.00126(3) 0.06620(3) 0.02152(12) Uani 1 1 d . . . . .
V3 V 1.00313(3) 0.14433(3) 0.01444(3) 0.02097(12) Uani 1 1 d . . . . .
O1 O 0.64938(14) -0.14279(16) -0.01232(14) 0.0407(6) Uani 1 1 d . . . . .
O2 O 0.82960(11) 0.01180(12) -0.05054(11) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.89032(11) -0.10604(12) -0.11696(10) 0.0191(4) Uani 1 1 d . . . . .
O4 O 1.08281(11) 0.12499(12) -0.03723(11) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.80178(12) 0.03321(13) -0.20894(11) 0.0252(4) Uani 1 1 d . . . . .
O6 O 0.91266(11) 0.13599(12) -0.08669(11) 0.0204(4) Uani 1 1 d . . . . .
O7 O 1.000000 0.000000 0.000000 0.0166(5) Uani 1 2 d S T P . .
O8 O 0.85183(13) -0.00878(13) 0.10445(12) 0.0264(4) Uani 1 1 d . . . . .
O9 O 1.02513(12) -0.01931(12) 0.15431(11) 0.0209(4) Uani 1 1 d . . . . .
O10 O 0.93738(11) 0.11696(12) 0.06765(11) 0.0211(4) Uani 1 1 d . . . . .
O11 O 1.01921(12) 0.24615(12) 0.02912(12) 0.0262(4) Uani 1 1 d . . . . .
N1 N 0.4736(2) -0.3943(2) 0.01922(18) 0.0456(7) Uani 1 1 d . . . . .
N1AA N 0.36646(16) -0.27069(17) -0.31484(15) 0.0307(6) Uani 1 1 d . . . . .
N2 N 0.42447(17) -0.38964(18) -0.06258(16) 0.0353(6) Uani 1 1 d . . . . .
N3 N 0.40102(15) -0.32923(17) -0.18754(15) 0.0297(5) Uani 1 1 d . . . . .
N4 N 0.38337(18) -0.21651(19) -0.36474(17) 0.0400(7) Uani 1 1 d . . . . .
N6 N 0.69050(14) -0.18392(16) -0.11018(15) 0.0269(5) Uani 1 1 d . . . . .
H6 H 0.675288 -0.215458 -0.154526 0.032 Uiso 1 1 calc R . . . .
N7 N 1.09638(18) -0.31269(17) 0.23999(15) 0.0341(6) Uani 1 1 d . . . . .
C1 C 0.4274(3) -0.4464(2) 0.0420(2) 0.0499(9) Uani 1 1 d . . . . .
H1 H 0.444571 -0.463441 0.096999 0.060 Uiso 1 1 calc R . . . .
C2 C 0.3505(3) -0.4735(3) -0.0241(3) 0.0520(10) Uani 1 1 d . . . . .
H2 H 0.307169 -0.510377 -0.022571 0.062 Uiso 1 1 calc R . . . .
C3 C 0.3509(2) -0.4356(2) -0.0915(2) 0.0425(8) Uani 1 1 d . . . . .
H3 H 0.308178 -0.440885 -0.146861 0.051 Uiso 1 1 calc R . . . .
C4 C 0.45425(19) -0.3346(2) -0.10820(19) 0.0309(7) Uani 1 1 d . . . . .
C5 C 0.53218(19) -0.2900(2) -0.06831(19) 0.0331(7) Uani 1 1 d . . . . .
H5 H 0.567402 -0.295330 -0.010964 0.040 Uiso 1 1 calc R . . . .
C6 C 0.55632(19) -0.2373(2) -0.11594(19) 0.0305(7) Uani 1 1 d . . . . .
C7 C 0.50250(19) -0.2294(2) -0.19932(18) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.517565 -0.193356 -0.233015 0.036 Uiso 1 1 calc R . . . .
C8 C 0.42554(18) -0.2766(2) -0.23125(18) 0.0282(6) Uani 1 1 d . . . . .
C9 C 0.29046(19) -0.3139(2) -0.35601(19) 0.0317(7) Uani 1 1 d . . . . .
H9 H 0.265830 -0.354612 -0.333515 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2561(2) -0.2882(2) -0.4355(2) 0.0366(7) Uani 1 1 d . . . . .
H10 H 0.203353 -0.306780 -0.479939 0.044 Uiso 1 1 calc R . . . .
C11 C 0.3165(2) -0.2279(2) -0.4370(2) 0.0418(8) Uani 1 1 d . . . . .
H11 H 0.309667 -0.198432 -0.485039 0.050 Uiso 1 1 calc R . . . .
C12 C 0.63765(18) -0.1834(2) -0.07380(18) 0.0300(6) Uani 1 1 d . . . . .
C13 C 0.77215(17) -0.13476(18) -0.08004(17) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.75215(17) -0.03874(19) -0.07792(17) 0.0243(6) Uani 1 1 d . . . . .
H14A H 0.710044 -0.019679 -0.133388 0.029 Uiso 1 1 calc R . . . .
H14B H 0.725213 -0.029802 -0.040719 0.029 Uiso 1 1 calc R . . . .
C15 C 0.80943(17) -0.15091(18) -0.14087(16) 0.0234(6) Uani 1 1 d . . . . .
H15A H 0.818871 -0.213580 -0.143801 0.028 Uiso 1 1 calc R . . . .
H15B H 0.766972 -0.131353 -0.196013 0.028 Uiso 1 1 calc R . . . .
C16 C 1.16496(17) 0.16884(18) -0.00489(17) 0.0237(6) Uani 1 1 d . . . . .
H16A H 1.155478 0.231364 -0.001149 0.028 Uiso 1 1 calc R . . . .
H16B H 1.191321 0.161110 -0.042712 0.028 Uiso 1 1 calc R . . . .
C17 C 1.0889(3) -0.2162(2) 0.2520(2) 0.0409(8) Uani 1 1 d . . . . .
H17A H 1.034725 -0.194613 0.206244 0.049 Uiso 1 1 calc R . . . .
H17B H 1.138355 -0.186510 0.248967 0.049 Uiso 1 1 calc R . . . .
C18 C 1.0881(3) -0.1911(2) 0.3331(2) 0.0546(11) Uani 1 1 d . . . . .
H18A H 1.148271 -0.178009 0.374546 0.066 Uiso 1 1 calc R . . . .
H18B H 1.066703 -0.240433 0.353336 0.066 Uiso 1 1 calc R . . . .
C19 C 1.0297(4) -0.1119(3) 0.3226(3) 0.0681(14) Uani 1 1 d . . . . .
H19A H 1.043376 -0.087767 0.377234 0.082 Uiso 1 1 calc R . . . .
H19B H 1.042571 -0.066910 0.291170 0.082 Uiso 1 1 calc R . . . .
C20 C 0.9321(4) -0.1347(3) 0.2781(3) 0.0829(17) Uani 1 1 d . . . . .
H20A H 0.897428 -0.082733 0.272708 0.124 Uiso 1 1 calc R . . . .
H20B H 0.918018 -0.157462 0.223543 0.124 Uiso 1 1 calc R . . . .
H20C H 0.918822 -0.178315 0.309585 0.124 Uiso 1 1 calc R . . . .
C21 C 1.0164(2) -0.3600(2) 0.23440(19) 0.0327(7) Uani 1 1 d . . . . .
H21A H 1.026056 -0.422783 0.232229 0.039 Uiso 1 1 calc R . . . .
H21B H 1.011088 -0.348744 0.285236 0.039 Uiso 1 1 calc R . . . .
C22 C 0.9309(2) -0.3367(2) 0.1621(2) 0.0361(7) Uani 1 1 d . . . . .
H22A H 0.930157 -0.359363 0.111173 0.043 Uiso 1 1 calc R . . . .
H22B H 0.925319 -0.273081 0.157255 0.043 Uiso 1 1 calc R . . . .
C23 C 0.8548(2) -0.3738(2) 0.1723(2) 0.0445(8) Uani 1 1 d . . . . .
H23A H 0.854305 -0.437253 0.166139 0.053 Uiso 1 1 calc R . . . .
H23B H 0.862650 -0.360972 0.228218 0.053 Uiso 1 1 calc R . . . .
C24 C 0.7683(2) -0.3378(3) 0.1108(3) 0.0579(11) Uani 1 1 d . . . . .
H24A H 0.721341 -0.363627 0.119808 0.087 Uiso 1 1 calc R . . . .
H24B H 0.767928 -0.275038 0.117328 0.087 Uiso 1 1 calc R . . . .
H24C H 0.759583 -0.351329 0.055241 0.087 Uiso 1 1 calc R . . . .
C25 C 1.1050(2) -0.3243(2) 0.16117(19) 0.0344(7) Uani 1 1 d . . . . .
H25A H 1.052653 -0.299734 0.115315 0.041 Uiso 1 1 calc R . . . .
H25B H 1.155924 -0.290744 0.165657 0.041 Uiso 1 1 calc R . . . .
C26 C 1.1155(2) -0.4169(2) 0.1404(2) 0.0400(8) Uani 1 1 d . . . . .
H26A H 1.165582 -0.443434 0.187215 0.048 Uiso 1 1 calc R . . . .
H26B H 1.062628 -0.450105 0.130987 0.048 Uiso 1 1 calc R . . . .
C27 C 1.1301(3) -0.4220(3) 0.0649(2) 0.0535(10) Uani 1 1 d . . . . .
H27A H 1.182867 -0.388416 0.074529 0.064 Uiso 1 1 calc R . . . .
H27B H 1.080032 -0.395195 0.018371 0.064 Uiso 1 1 calc R . . . .
C28 C 1.1410(3) -0.5140(3) 0.0425(3) 0.0648(12) Uani 1 1 d . . . . .
H28A H 1.150303 -0.513629 -0.006599 0.097 Uiso 1 1 calc R . . . .
H28B H 1.191370 -0.540436 0.087906 0.097 Uiso 1 1 calc R . . . .
H28C H 1.088508 -0.547217 0.031734 0.097 Uiso 1 1 calc R . . . .
C29 C 1.1736(2) -0.3503(2) 0.3131(2) 0.0401(8) Uani 1 1 d . . . . .
H29A H 1.165129 -0.340402 0.362456 0.048 Uiso 1 1 calc R . . . .
H29B H 1.174078 -0.413525 0.305253 0.048 Uiso 1 1 calc R . . . .
C30 C 1.2617(3) -0.3150(3) 0.3290(3) 0.0614(12) Uani 1 1 d . . . . .
H30A H 1.264375 -0.252731 0.341965 0.074 Uiso 1 1 calc R . . . .
H30B H 1.270093 -0.321524 0.279130 0.074 Uiso 1 1 calc R . . . .
C31 C 1.3344(3) -0.3626(3) 0.4002(3) 0.0591(11) Uani 1 1 d . . . . .
H31A H 1.390244 -0.333032 0.413727 0.071 Uiso 1 1 calc R . . . .
H31B H 1.323277 -0.358488 0.448703 0.071 Uiso 1 1 calc R . . . .
C32 C 1.3435(3) -0.4571(4) 0.3835(3) 0.0750(14) Uani 1 1 d . . . . .
H32A H 1.391153 -0.482900 0.431812 0.113 Uiso 1 1 calc R . . . .
H32B H 1.289073 -0.487429 0.371566 0.113 Uiso 1 1 calc R . . . .
H32C H 1.356148 -0.461932 0.336534 0.113 Uiso 1 1 calc R . . . .
O12 O 0.66146(17) -0.33157(19) -0.21335(17) 0.0582(7) Uani 1 1 d . . . . .
N8 N 0.5460(2) -0.4071(2) -0.3023(2) 0.0498(8) Uani 1 1 d . . . . .
C33 C 0.6045(2) -0.3439(2) -0.2836(2) 0.0447(9) Uani 1 1 d . . . . .
C34 C 0.5481(4) -0.4629(3) -0.2363(3) 0.0734(14) Uani 1 1 d . . . . .
H34A H 0.501574 -0.505952 -0.259284 0.110 Uiso 1 1 calc R . . . .
H34B H 0.604588 -0.492221 -0.209683 0.110 Uiso 1 1 calc R . . . .
H34C H 0.539704 -0.427700 -0.195890 0.110 Uiso 1 1 calc R . . . .
C35 C 0.4764(3) -0.4246(3) -0.3826(3) 0.0709(14) Uani 1 1 d . . . . .
H35A H 0.442786 -0.474413 -0.379796 0.106 Uiso 1 1 calc R . . . .
H35B H 0.438246 -0.374102 -0.402156 0.106 Uiso 1 1 calc R . . . .
H35C H 0.501039 -0.437211 -0.420522 0.106 Uiso 1 1 calc R . . . .
C36 C 0.5984(4) -0.2868(3) -0.3515(3) 0.0713(13) Uani 1 1 d . . . . .
H36A H 0.549797 -0.305601 -0.402895 0.107 Uiso 1 1 calc R . . . .
H36B H 0.588574 -0.227183 -0.339801 0.107 Uiso 1 1 calc R . . . .
H36C H 0.652742 -0.290068 -0.356425 0.107 Uiso 1 1 calc R . . . .


_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
V1 V2 3.0163(6) 3_755 ?
V1 V3 3.0446(6) . ?
V1 O2 2.0211(19) . ?
V1 O3 2.0154(19) . ?
V1 O5 1.6105(18) . ?
V1 O6 1.8436(19) . ?
V1 O7 2.2405(4) . ?
V1 O9 1.8037(19) 3_755 ?
V2 V3 3.0273(7) . ?
V2 O2 1.9971(18) . ?
V2 O4 2.0245(18) 3_755 ?
V2 O7 2.2253(5) . ?
V2 O8 1.597(2) . ?
V2 O9 1.8444(18) . ?
V2 O10 1.8200(19) . ?
V3 O3 2.0337(18) 3_755 ?
V3 O4 2.0060(18) . ?
V3 O6 1.8085(18) . ?
V3 O7 2.2500(4) . ?
V3 O10 1.8423(19) . ?
V3 O11 1.6035(19) . ?
O1 C12 1.224(4) . ?
O2 C14 1.428(3) . ?
O3 C15 1.436(3) . ?
O4 C16 1.434(3) . ?
N1 N2 1.349(4) . ?
N1 C1 1.325(5) . ?
N1AA N4 1.364(4) . ?
N1AA C8 1.408(4) . ?
N1AA C9 1.356(4) . ?
N2 C3 1.336(4) . ?
N2 C4 1.439(4) . ?
N3 C4 1.325(4) . ?
N3 C8 1.336(4) . ?
N4 C11 1.317(4) . ?
N6 C12 1.346(4) . ?
N6 C13 1.470(3) . ?
N7 C17 1.525(4) . ?
N7 C21 1.521(4) . ?
N7 C25 1.524(4) . ?
N7 C29 1.515(4) . ?
C1 C2 1.395(6) . ?
C2 C3 1.368(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.388(4) . ?
C6 C12 1.509(4) . ?
C7 C8 1.390(4) . ?
C9 C10 1.360(4) . ?
C10 C11 1.406(5) . ?
C13 C14 1.532(4) . ?
C13 C15 1.534(4) . ?
C13 C16 1.533(4) 3_755 ?
C17 C18 1.539(5) . ?
C18 C19 1.543(6) . ?
C19 C20 1.541(7) . ?
C21 C22 1.514(4) . ?
C22 C23 1.516(5) . ?
C23 C24 1.511(5) . ?
C25 C26 1.516(5) . ?
C26 C27 1.512(5) . ?
C27 C28 1.518(6) . ?
C29 C30 1.511(5) . ?
C30 C31 1.528(6) . ?
C31 C32 1.518(7) . ?
O12 C33 1.231(4) . ?
N8 C33 1.333(5) . ?
N8 C34 1.473(5) . ?
N8 C35 1.443(5) . ?
C33 C36 1.489(6) . ?

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
V2 V1 V3 65.890(15) 3_755 . ?
O2 V1 V2 123.95(5) . 3_755 ?
O2 V1 V3 80.61(5) . . ?
O2 V1 O7 76.81(5) . . ?
O3 V1 V2 82.42(5) . 3_755 ?
O3 V1 V3 125.18(5) . . ?
O3 V1 O2 82.20(7) . . ?
O3 V1 O7 78.01(5) . . ?
O5 V1 V2 138.24(7) . 3_755 ?
O5 V1 V3 136.07(7) . . ?
O5 V1 O2 97.11(9) . . ?
O5 V1 O3 97.48(9) . . ?
O5 V1 O6 103.10(9) . . ?
O5 V1 O7 172.79(8) . . ?
O5 V1 O9 103.76(9) . 3_755 ?
O6 V1 V2 88.01(6) . 3_755 ?
O6 V1 V3 33.16(5) . . ?
O6 V1 O2 86.51(8) . . ?
O6 V1 O3 157.59(8) . . ?
O6 V1 O7 80.60(6) . . ?
O7 V1 V2 47.301(12) . 3_755 ?
O7 V1 V3 47.444(12) . . ?
O9 V1 V2 34.66(6) 3_755 3_755 ?
O9 V1 V3 88.14(6) 3_755 . ?
O9 V1 O2 158.37(8) 3_755 . ?
O9 V1 O3 89.45(8) 3_755 . ?
O9 V1 O6 94.14(8) 3_755 . ?
O9 V1 O7 81.96(6) 3_755 . ?
V1 V2 V3 66.211(15) 3_755 . ?
O2 V2 V1 125.20(6) . 3_755 ?
O2 V2 V3 81.41(5) . . ?
O2 V2 O4 83.46(7) . 3_755 ?
O2 V2 O7 77.64(5) . . ?
O4 V2 V1 81.28(5) 3_755 3_755 ?
O4 V2 V3 125.22(5) 3_755 . ?
O4 V2 O7 77.60(5) 3_755 . ?
O7 V2 V1 47.728(12) . 3_755 ?
O7 V2 V3 47.781(12) . . ?
O8 V2 V1 136.66(8) . 3_755 ?
O8 V2 V3 138.49(8) . . ?
O8 V2 O2 96.92(9) . . ?
O8 V2 O4 95.41(9) . 3_755 ?
O8 V2 O7 171.50(7) . . ?
O8 V2 O9 103.17(9) . . ?
O8 V2 O10 104.34(9) . . ?
O9 V2 V1 33.79(6) . 3_755 ?
O9 V2 V3 88.36(6) . . ?
O9 V2 O2 158.56(8) . . ?
O9 V2 O4 87.23(8) . 3_755 ?
O9 V2 O7 81.52(6) . . ?
O10 V2 V1 87.80(6) . 3_755 ?
O10 V2 V3 34.49(6) . . ?
O10 V2 O2 88.90(8) . . ?
O10 V2 O4 159.55(8) . 3_755 ?
O10 V2 O7 82.26(6) . . ?
O10 V2 O9 93.28(8) . . ?
V2 V3 V1 65.692(15) . . ?
O3 V3 V1 124.33(5) 3_755 . ?
O3 V3 V2 81.86(5) 3_755 . ?
O3 V3 O7 77.42(5) 3_755 . ?
O4 V3 V1 80.82(5) . . ?
O4 V3 V2 124.31(5) . . ?
O4 V3 O3 82.39(7) . 3_755 ?
O4 V3 O7 77.38(5) . . ?
O6 V3 V1 33.89(6) . . ?
O6 V3 V2 87.37(6) . . ?
O6 V3 O3 157.86(8) . 3_755 ?
O6 V3 O4 87.89(8) . . ?
O6 V3 O7 81.07(6) . . ?
O6 V3 O10 94.22(8) . . ?
O7 V3 V1 47.181(12) . . ?
O7 V3 V2 47.091(12) . . ?
O10 V3 V1 88.64(6) . . ?
O10 V3 V2 34.01(6) . . ?
O10 V3 O3 87.61(8) . 3_755 ?
O10 V3 O4 157.77(8) . . ?
O10 V3 O7 81.09(6) . . ?
O11 V3 V1 137.81(7) . . ?
O11 V3 V2 137.66(8) . . ?
O11 V3 O3 96.70(9) . 3_755 ?
O11 V3 O4 97.07(9) . . ?
O11 V3 O6 104.23(9) . . ?
O11 V3 O7 172.31(7) . . ?
O11 V3 O10 103.81(10) . . ?
V2 O2 V1 110.09(8) . . ?
C14 O2 V1 119.10(16) . . ?
C14 O2 V2 118.40(16) . . ?
V1 O3 V3 109.22(8) . 3_755 ?
C15 O3 V1 118.73(16) . . ?
C15 O3 V3 119.15(16) . 3_755 ?
V3 O4 V2 109.74(8) . 3_755 ?
C16 O4 V2 117.35(16) . 3_755 ?
C16 O4 V3 119.32(16) . . ?
V3 O6 V1 112.95(9) . . ?
V1 O7 V1 180.0 3_755 . ?
V1 O7 V3 94.625(16) . 3_755 ?
V1 O7 V3 85.374(16) 3_755 3_755 ?
V1 O7 V3 85.374(16) . . ?
V1 O7 V3 94.626(16) 3_755 . ?
V2 O7 V1 84.971(17) . 3_755 ?
V2 O7 V1 95.029(17) 3_755 3_755 ?
V2 O7 V1 95.028(17) . . ?
V2 O7 V1 84.972(17) 3_755 . ?
V2 O7 V2 180.0 . 3_755 ?
V2 O7 V3 85.128(17) 3_755 3_755 ?
V2 O7 V3 94.873(17) . 3_755 ?
V2 O7 V3 94.871(17) 3_755 . ?
V2 O7 V3 85.129(17) . . ?
V3 O7 V3 180.0 . 3_755 ?
V1 O9 V2 111.54(9) 3_755 . ?
V2 O10 V3 111.50(9) . . ?
C1 N1 N2 102.5(3) . . ?
N4 N1AA C8 120.0(2) . . ?
C9 N1AA N4 112.0(3) . . ?
C9 N1AA C8 128.0(3) . . ?
N1 N2 C4 117.8(3) . . ?
C3 N2 N1 114.8(3) . . ?
C3 N2 C4 127.4(3) . . ?
C4 N3 C8 116.4(3) . . ?
C11 N4 N1AA 103.6(3) . . ?
C12 N6 C13 123.7(2) . . ?
C21 N7 C17 110.5(3) . . ?
C21 N7 C25 110.4(2) . . ?
C25 N7 C17 107.6(2) . . ?
C29 N7 C17 110.3(3) . . ?
C29 N7 C21 106.3(2) . . ?
C29 N7 C25 111.7(3) . . ?
N1 C1 C2 112.3(3) . . ?
C3 C2 C1 105.4(3) . . ?
N2 C3 C2 105.0(3) . . ?
N3 C4 N2 114.9(3) . . ?
N3 C4 C5 125.0(3) . . ?
C5 C4 N2 120.1(3) . . ?
C6 C5 C4 117.0(3) . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 C12 118.4(3) . . ?
C7 C6 C12 121.3(3) . . ?
C6 C7 C8 117.0(3) . . ?
N3 C8 N1AA 115.0(2) . . ?
N3 C8 C7 124.5(3) . . ?
C7 C8 N1AA 120.5(3) . . ?
N1AA C9 C10 107.2(3) . . ?
C9 C10 C11 104.2(3) . . ?
N4 C11 C10 112.9(3) . . ?
O1 C12 N6 126.0(3) . . ?
O1 C12 C6 119.1(3) . . ?
N6 C12 C6 114.9(3) . . ?
N6 C13 C14 109.0(2) . . ?
N6 C13 C15 106.5(2) . . ?
N6 C13 C16 108.7(2) . 3_755 ?
C14 C13 C15 110.4(2) . . ?
C14 C13 C16 111.9(2) . 3_755 ?
C16 C13 C15 110.1(2) 3_755 . ?
O2 C14 C13 110.9(2) . . ?
O3 C15 C13 111.3(2) . . ?
O4 C16 C13 111.7(2) . 3_755 ?
N7 C17 C18 115.1(3) . . ?
C17 C18 C19 111.7(3) . . ?
C20 C19 C18 112.1(4) . . ?
C22 C21 N7 115.9(2) . . ?
C21 C22 C23 110.8(3) . . ?
C24 C23 C22 112.6(3) . . ?
C26 C25 N7 115.0(3) . . ?
C27 C26 C25 111.4(3) . . ?
C26 C27 C28 112.7(3) . . ?
C30 C29 N7 115.9(3) . . ?
C29 C30 C31 110.7(3) . . ?
C32 C31 C30 114.4(4) . . ?
C33 N8 C34 118.9(4) . . ?
C33 N8 C35 125.7(4) . . ?
C35 N8 C34 115.3(4) . . ?
O12 C33 N8 122.4(4) . . ?
O12 C33 C36 120.2(4) . . ?
N8 C33 C36 117.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
