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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2341040'
loop_
_audit_author_name
_audit_author_address
'Yuji Kikukawa'
;Kanazawa University
Japan
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H121 N8 O49 V18'
_chemical_formula_weight         2583.50

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.9504(3)
_cell_length_b                   16.4998(3)
_cell_length_c                   19.5731(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4828.26(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    83(2)
_cell_measurement_reflns_used    33978
_cell_measurement_theta_min      2.0850
_cell_measurement_theta_max      30.5950

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             2614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.742
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77860
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      83(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 14.4613
_diffrn_reflns_number            48442
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         30.332
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12733
_reflns_number_gt                11780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_max     0.825
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_structure_solution    !SHELXS-2013/1'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+4.5985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4743 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12733
_refine_ls_number_parameters     630
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C201 C 0.4983(4) 0.2228(3) 0.2054(2) 0.0288(10) Uani 1 1 d . . . . .
H20A H 0.435304 0.206473 0.212737 0.035 Uiso 1 1 calc R U . . .
H20B H 0.511108 0.268622 0.236548 0.035 Uiso 1 1 calc R U . . .
C202 C 0.5585(4) 0.1521(3) 0.2245(3) 0.0356(11) Uani 1 1 d . . . . .
H20C H 0.537445 0.102908 0.200544 0.043 Uiso 1 1 calc R U . . .
H20D H 0.620026 0.163768 0.208508 0.043 Uiso 1 1 calc R U . . .
C203 C 0.5611(4) 0.1353(4) 0.3006(3) 0.0369(12) Uani 1 1 d . . . . .
H20E H 0.604409 0.091200 0.309620 0.044 Uiso 1 1 calc R U . . .
H20F H 0.582495 0.184393 0.324699 0.044 Uiso 1 1 calc R U . . .
C204 C 0.4717(4) 0.1116(4) 0.3291(3) 0.0455(14) Uani 1 1 d . . . . .
H20G H 0.477218 0.101456 0.378211 0.068 Uiso 1 1 calc R U . . .
H20H H 0.428747 0.155506 0.321305 0.068 Uiso 1 1 calc R U . . .
H20I H 0.450670 0.062273 0.306220 0.068 Uiso 1 1 calc R U . . .
C205 C 0.4866(4) 0.1821(3) 0.0852(2) 0.0329(11) Uani 1 1 d . . . . .
H20J H 0.428329 0.159292 0.099482 0.039 Uiso 1 1 calc R U . . .
H20K H 0.532213 0.139340 0.091842 0.039 Uiso 1 1 calc R U . . .
C206 C 0.4816(8) 0.2011(4) 0.0098(3) 0.070(3) Uani 1 1 d . . . . .
H20L H 0.429162 0.236197 0.000918 0.085 Uiso 1 1 calc R U . . .
H20M H 0.535959 0.230927 -0.004219 0.085 Uiso 1 1 calc R U . . .
C207 C 0.4735(6) 0.1247(4) -0.0317(3) 0.0544(19) Uani 1 1 d . . . . .
H20N H 0.529133 0.092824 -0.025999 0.065 Uiso 1 1 calc R U . . .
H20O H 0.468796 0.139716 -0.080511 0.065 Uiso 1 1 calc R U . . .
C208 C 0.3951(5) 0.0717(5) -0.0135(4) 0.060(2) Uani 1 1 d . . . . .
H20P H 0.395022 0.023570 -0.042799 0.090 Uiso 1 1 calc R U . . .
H20Q H 0.399896 0.055001 0.034461 0.090 Uiso 1 1 calc R U . . .
H20R H 0.339437 0.101988 -0.020161 0.090 Uiso 1 1 calc R U . . .
C209 C 0.4475(3) 0.3232(3) 0.1198(3) 0.0294(10) Uani 1 1 d . . . . .
H20S H 0.462748 0.366059 0.153228 0.035 Uiso 1 1 calc R U . . .
H20T H 0.460511 0.344940 0.073738 0.035 Uiso 1 1 calc R U . . .
C210 C 0.3499(4) 0.3075(4) 0.1244(4) 0.0495(17) Uani 1 1 d . . . . .
H21A H 0.336547 0.281259 0.168709 0.059 Uiso 1 1 calc R U . . .
H21B H 0.332360 0.269460 0.087627 0.059 Uiso 1 1 calc R U . . .
C211 C 0.2950(4) 0.3839(3) 0.1181(3) 0.0348(11) Uani 1 1 d . . . . .
H21C H 0.311958 0.421017 0.155703 0.042 Uiso 1 1 calc R U . . .
H21D H 0.310617 0.410891 0.074563 0.042 Uiso 1 1 calc R U . . .
C212 C 0.1968(5) 0.3716(4) 0.1202(6) 0.076(3) Uani 1 1 d . . . . .
H21E H 0.166608 0.424041 0.115811 0.114 Uiso 1 1 calc R U . . .
H21F H 0.178813 0.336226 0.082372 0.114 Uiso 1 1 calc R U . . .
H21G H 0.180157 0.346374 0.163678 0.114 Uiso 1 1 calc R U . . .
C213 C 0.6041(4) 0.2805(3) 0.1181(3) 0.0350(11) Uani 1 1 d . . . . .
H21H H 0.643366 0.232332 0.115485 0.042 Uiso 1 1 calc R U . . .
H21I H 0.604874 0.306712 0.072544 0.042 Uiso 1 1 calc R U . . .
C214 C 0.6439(4) 0.3387(3) 0.1688(3) 0.0368(12) Uani 1 1 d . . . . .
H21J H 0.647389 0.312475 0.214195 0.044 Uiso 1 1 calc R U . . .
H21K H 0.605155 0.387070 0.172795 0.044 Uiso 1 1 calc R U . . .
C215 C 0.7369(4) 0.3642(4) 0.1461(4) 0.0444(14) Uani 1 1 d . . . . .
H21L H 0.732110 0.395086 0.102892 0.053 Uiso 1 1 calc R U . . .
H21M H 0.773056 0.315100 0.136897 0.053 Uiso 1 1 calc R U . . .
C216 C 0.7849(5) 0.4161(4) 0.1991(4) 0.0534(17) Uani 1 1 d . . . . .
H21N H 0.844350 0.430812 0.181993 0.080 Uiso 1 1 calc R U . . .
H21O H 0.750176 0.465398 0.207698 0.080 Uiso 1 1 calc R U . . .
H21P H 0.791135 0.385387 0.241713 0.080 Uiso 1 1 calc R U . . .
C101 C 0.1945(4) 0.1662(4) 0.5218(3) 0.0380(12) Uani 1 1 d . . . . .
H10A H 0.147572 0.184264 0.489511 0.046 Uiso 1 1 calc R U . . .
H10B H 0.220097 0.115246 0.503592 0.046 Uiso 1 1 calc R U . . .
C102 C 0.1507(5) 0.1480(4) 0.5900(3) 0.0508(16) Uani 1 1 d . . . . .
H10C H 0.104600 0.106447 0.583806 0.076 Uiso 1 1 calc R U . . .
H10D H 0.195994 0.128326 0.622167 0.076 Uiso 1 1 calc R U . . .
H10E H 0.123289 0.197514 0.608051 0.076 Uiso 1 1 calc R U . . .
C103 C 0.2340(4) 0.3090(4) 0.5541(3) 0.0431(14) Uani 1 1 d . . . . .
H10F H 0.221478 0.299910 0.603176 0.052 Uiso 1 1 calc R U . . .
H10G H 0.282619 0.349617 0.551113 0.052 Uiso 1 1 calc R U . . .
C104 C 0.1507(6) 0.3448(4) 0.5213(4) 0.0579(19) Uani 1 1 d . . . . .
H10H H 0.134659 0.395355 0.544608 0.087 Uiso 1 1 calc R U . . .
H10I H 0.162459 0.356024 0.472950 0.087 Uiso 1 1 calc R U . . .
H10J H 0.101144 0.306177 0.525160 0.087 Uiso 1 1 calc R U . . .
C105 C 0.3437(5) 0.2028(5) 0.5692(5) 0.068(3) Uani 1 1 d . . . . .
H10K H 0.319768 0.192440 0.615572 0.082 Uiso 1 1 calc R U . . .
H10L H 0.387721 0.247391 0.572805 0.082 Uiso 1 1 calc R U . . .
C106 C 0.3924(7) 0.1256(8) 0.5439(8) 0.138(7) Uani 1 1 d . . . . .
H10M H 0.440499 0.111698 0.575802 0.207 Uiso 1 1 calc R U . . .
H10N H 0.349709 0.080613 0.541318 0.207 Uiso 1 1 calc R U . . .
H10O H 0.417744 0.135630 0.498498 0.207 Uiso 1 1 calc R U . . .
C107 C 0.2972(6) 0.2407(6) 0.4502(4) 0.073(3) Uani 1 1 d . . . . .
H10P H 0.245552 0.259402 0.422815 0.088 Uiso 1 1 calc R U . . .
H10Q H 0.316293 0.187543 0.431868 0.088 Uiso 1 1 calc R U . . .
C108 C 0.3738(9) 0.3010(9) 0.4416(5) 0.130(6) Uani 1 1 d . . . . .
H10R H 0.389570 0.305230 0.393183 0.194 Uiso 1 1 calc R U . . .
H10S H 0.355025 0.354294 0.458591 0.194 Uiso 1 1 calc R U . . .
H10T H 0.425840 0.282360 0.467653 0.194 Uiso 1 1 calc R U . . .
N51 N 0.000000 0.000000 0.2253(3) 0.0286(12) Uani 1 2 d S T P . .
N201 N 0.5088(3) 0.2517(2) 0.13231(18) 0.0219(7) Uani 1 1 d . . . . .
N101 N 0.2677(3) 0.2298(4) 0.5234(3) 0.0450(13) Uani 1 1 d . . . . .
O13 O 0.0531(2) -0.17196(19) 0.28297(14) 0.0185(6) Uani 1 1 d . . . . .
O21 O -0.2006(2) 0.08304(18) 0.32438(14) 0.0181(6) Uani 1 1 d . . . . .
O51 O -0.0674(5) -0.0299(5) 0.2205(7) 0.048(3) Uani 0.5 1 d . . P . .
O52 O 0.0410(8) 0.0100(6) 0.2825(5) 0.063(3) Uani 0.5 1 d . . P . .
O53 O 0.0457(9) 0.0248(6) 0.1736(7) 0.065(4) Uani 0.5 1 d . . P . .
O1 O 0.000000 0.000000 -0.0708(2) 0.0216(9) Uani 1 2 d S T P . .
O2 O 0.0819(2) 0.08192(18) 0.02641(15) 0.0205(6) Uani 1 1 d . . . . .
O3 O 0.0877(2) -0.07235(17) 0.04092(14) 0.0186(6) Uani 1 1 d . . . . .
O4 O 0.2162(2) 0.18084(19) 0.03934(15) 0.0238(6) Uani 1 1 d . . . . .
O5 O 0.2219(2) 0.13640(18) 0.17383(14) 0.0188(6) Uani 1 1 d . . . . .
O6 O 0.2109(2) 0.01934(17) 0.09815(14) 0.0188(6) Uani 1 1 d . . . . .
O7 O 0.3763(2) 0.0322(2) 0.16774(16) 0.0237(6) Uani 1 1 d . . . . .
O8 O 0.2393(2) -0.14722(19) 0.06483(15) 0.0236(6) Uani 1 1 d . . . . .
O9 O 0.2383(2) -0.07618(18) 0.19309(14) 0.0187(6) Uani 1 1 d . . . . .
O10 O 0.1048(2) -0.15246(18) 0.16669(14) 0.0190(6) Uani 1 1 d . . . . .
O11 O 0.2285(2) -0.22300(18) 0.26467(15) 0.0210(6) Uani 1 1 d . . . . .
O12 O 0.0283(2) -0.30262(18) 0.19024(16) 0.0233(6) Uani 1 1 d . . . . .
O14 O -0.0682(2) -0.19175(18) 0.12483(14) 0.0189(6) Uani 1 1 d . . . . .
O15 O -0.0999(2) -0.21060(19) 0.25519(14) 0.0190(6) Uani 1 1 d . . . . .
O16 O -0.0441(2) -0.25972(19) 0.38466(16) 0.0230(6) Uani 1 1 d . . . . .
O17 O -0.2801(2) -0.22929(19) 0.28303(16) 0.0237(6) Uani 1 1 d . . . . .
O18 O -0.1595(2) -0.12899(17) 0.35125(14) 0.0178(5) Uani 1 1 d . . . . .
O19 O -0.2591(2) -0.05614(18) 0.27409(14) 0.0184(6) Uani 1 1 d . . . . .
O20 O -0.2957(2) -0.02611(19) 0.41044(15) 0.0221(6) Uani 1 1 d . . . . .
O22 O -0.0009(2) -0.10967(18) 0.41034(14) 0.0190(6) Uani 1 1 d . . . . .
O23 O -0.1249(2) -0.00025(19) 0.42491(14) 0.0187(6) Uani 1 1 d . . . . .
O24 O 0.000000 0.000000 0.5255(2) 0.0230(9) Uani 1 2 d S T P . .
V1 V 0.000000 0.000000 0.01016(5) 0.01752(19) Uani 1 2 d S T P . .
V2 V 0.000000 0.000000 0.44393(5) 0.01724(19) Uani 1 2 d S T P . .
V3 V 0.15444(5) 0.12492(4) 0.08564(3) 0.01789(14) Uani 1 1 d . . . . .
V4 V 0.27166(5) 0.02882(4) 0.18396(3) 0.01747(14) Uani 1 1 d . . . . .
V5 V 0.16859(5) -0.09044(4) 0.10245(3) 0.01681(14) Uani 1 1 d . . . . .
V6 V 0.17055(5) -0.14241(4) 0.25642(3) 0.01583(14) Uani 1 1 d . . . . .
V7 V 0.00110(5) -0.20982(4) 0.19424(3) 0.01706(14) Uani 1 1 d . . . . .
V8 V -0.04031(5) -0.17297(4) 0.34844(3) 0.01659(14) Uani 1 1 d . . . . .
V9 V -0.20672(5) -0.16223(4) 0.26545(3) 0.01759(14) Uani 1 1 d . . . . .
V10 V -0.20627(5) -0.02001(4) 0.36598(3) 0.01634(14) Uani 1 1 d . . . . .
N21 N 0.5474(16) 0.5462(10) 0.3099(10) 0.097(7) Uani 0.5 1 d D U P A -3
C21 C 0.506(3) 0.490(2) 0.2957(12) 0.136(10) Uani 0.5 1 d D U P A -3
C22 C 0.447(2) 0.4168(14) 0.2917(11) 0.118(9) Uani 0.5 1 d D U P A -3
H22A H 0.445439 0.396709 0.244632 0.177 Uiso 0.5 1 calc R U P A -3
H22B H 0.470192 0.374401 0.321923 0.177 Uiso 0.5 1 calc R U P A -3
H22C H 0.385992 0.431261 0.306072 0.177 Uiso 0.5 1 calc R U P A -3
C11 C 0.1612(16) 0.4393(13) 0.3315(7) 0.205(9) Uani 1 1 d D U . . .
N11 N 0.2190(19) 0.4501(19) 0.3636(11) 0.235(10) Uani 0.73(2) 1 d D U P B 1
C12 C 0.0906(12) 0.4131(8) 0.2878(8) 0.189(10) Uani 0.73(2) 1 d D U P B 1
H12A H 0.112370 0.410246 0.240667 0.284 Uiso 0.73(2) 1 calc R U P B 1
H12B H 0.040839 0.451720 0.290441 0.284 Uiso 0.73(2) 1 calc R U P B 1
H12C H 0.069934 0.359450 0.302318 0.284 Uiso 0.73(2) 1 calc R U P B 1
N31 N 0.170(5) 0.402(3) 0.2839(19) 0.197(11) Uani 0.27(2) 1 d D U P B 2
C32 C 0.222(2) 0.500(2) 0.3590(18) 0.227(13) Uani 0.27(2) 1 d D U P B 2
H32A H 0.274367 0.504514 0.329548 0.341 Uiso 0.27(2) 1 calc R U P B 2
H32B H 0.240170 0.484325 0.405133 0.341 Uiso 0.27(2) 1 calc R U P B 2
H32C H 0.190953 0.552609 0.360881 0.341 Uiso 0.27(2) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C201 N201 1.517(6) . ?
C201 C202 1.519(8) . ?
C202 C203 1.516(8) . ?
C203 C204 1.500(8) . ?
C205 N201 1.509(6) . ?
C205 C206 1.510(7) . ?
C206 C207 1.503(9) . ?
C207 C208 1.506(10) . ?
C209 C210 1.485(8) . ?
C209 N201 1.514(6) . ?
C210 C211 1.509(8) . ?
C211 C212 1.483(9) . ?
C213 C214 1.503(8) . ?
C213 N201 1.528(6) . ?
C214 C215 1.519(8) . ?
C215 C216 1.525(9) . ?
C101 C102 1.516(9) . ?
C101 N101 1.516(7) . ?
C103 C104 1.521(10) . ?
C103 N101 1.525(8) . ?
C105 N101 1.515(9) . ?
C105 C106 1.548(12) . ?
C107 N101 1.510(8) . ?
C107 C108 1.526(11) . ?
N51 O51 1.125(8) . ?
N51 O51 1.125(8) 2 ?
N51 O52 1.286(9) 2 ?
N51 O52 1.286(9) . ?
N51 O53 1.289(10) 2 ?
N51 O53 1.289(10) . ?
O13 V8 1.895(3) . ?
O13 V6 1.896(3) . ?
O13 V7 2.003(3) . ?
O21 V6 1.712(3) 2 ?
O21 V10 1.887(3) . ?
O51 O53 0.978(15) 2 ?
O51 O52 1.317(16) 2 ?
O52 O52 1.27(2) 2 ?
O53 O53 1.59(3) 2 ?
O1 V1 1.584(4) . ?
O2 V3 1.739(3) . ?
O2 V1 1.851(3) . ?
O3 V5 1.733(3) . ?
O3 V1 1.873(3) . ?
O4 V3 1.589(3) . ?
O5 V9 1.857(3) 2 ?
O5 V4 1.935(3) . ?
O5 V3 2.008(3) . ?
O6 V4 1.916(3) . ?
O6 V5 1.920(3) . ?
O6 V3 1.951(3) . ?
O7 V4 1.597(3) . ?
O8 V5 1.593(3) . ?
O9 V4 1.812(3) . ?
O9 V6 1.938(3) . ?
O9 V5 2.071(3) . ?
O10 V5 1.881(3) . ?
O10 V7 1.895(3) . ?
O10 V6 2.019(3) . ?
O11 V6 1.595(3) . ?
O12 V7 1.586(3) . ?
O14 V7 1.734(3) . ?
O14 V3 1.862(3) 2 ?
O15 V9 1.797(3) . ?
O15 V7 1.924(3) . ?
O15 V8 2.124(3) . ?
O16 V8 1.598(3) . ?
O17 V9 1.596(3) . ?
O18 V9 1.902(3) . ?
O18 V8 1.925(3) . ?
O18 V10 1.951(3) . ?
O19 V4 1.831(3) 2 ?
O19 V9 1.925(3) . ?
O19 V10 2.053(3) . ?
O20 V10 1.599(3) . ?
O22 V8 1.704(3) . ?
O22 V2 1.925(3) . ?
O23 V10 1.708(3) . ?
O23 V2 1.904(3) . ?
O24 V2 1.597(4) . ?
V3 V4 3.0477(10) . ?
V4 V9 2.8866(10) 2 ?
V4 V5 2.9651(10) . ?
V6 V7 3.0227(10) . ?
V8 V9 2.9764(10) . ?
V9 V10 3.0624(10) . ?
N21 C21 1.15(2) . ?
C21 C22 1.49(2) . ?
C11 N11 1.08(2) . ?
C11 N31 1.12(3) . ?
C11 C12 1.426(18) . ?
C11 C32 1.45(2) . ?

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
N201 C201 C202 114.3(4) . . ?
C203 C202 C201 113.4(5) . . ?
C204 C203 C202 113.0(5) . . ?
N201 C205 C206 116.8(4) . . ?
C207 C206 C205 111.0(5) . . ?
C206 C207 C208 114.9(6) . . ?
C210 C209 N201 116.7(4) . . ?
C209 C210 C211 112.6(5) . . ?
C212 C211 C210 114.9(5) . . ?
C214 C213 N201 116.6(4) . . ?
C213 C214 C215 110.3(5) . . ?
C214 C215 C216 112.8(6) . . ?
C102 C101 N101 115.5(5) . . ?
C104 C103 N101 115.9(5) . . ?
N101 C105 C106 113.9(6) . . ?
N101 C107 C108 113.7(6) . . ?
O51 N51 O51 170.4(15) . 2 ?
O51 N51 O52 65.8(9) . 2 ?
O51 N51 O52 123.7(11) 2 2 ?
O51 N51 O52 123.7(11) . . ?
O51 N51 O52 65.8(9) 2 . ?
O52 N51 O52 59.1(12) 2 . ?
O51 N51 O53 47.2(8) . 2 ?
O51 N51 O53 123.2(13) 2 2 ?
O52 N51 O53 113.0(9) 2 2 ?
O52 N51 O53 167.7(8) . 2 ?
O51 N51 O53 123.2(13) . . ?
O51 N51 O53 47.2(8) 2 . ?
O52 N51 O53 167.7(8) 2 . ?
O52 N51 O53 113.0(9) . . ?
O53 N51 O53 76.4(15) 2 . ?
C205 N201 C209 111.1(4) . . ?
C205 N201 C201 108.4(3) . . ?
C209 N201 C201 109.6(4) . . ?
C205 N201 C213 109.3(4) . . ?
C209 N201 C213 107.0(4) . . ?
C201 N201 C213 111.5(4) . . ?
C107 N101 C105 112.1(6) . . ?
C107 N101 C101 105.9(4) . . ?
C105 N101 C101 110.5(6) . . ?
C107 N101 C103 111.6(6) . . ?
C105 N101 C103 105.5(4) . . ?
C101 N101 C103 111.3(5) . . ?
V8 O13 V6 150.49(17) . . ?
V8 O13 V7 107.33(14) . . ?
V6 O13 V7 101.65(13) . . ?
V6 O21 V10 149.59(18) 2 . ?
O53 O51 N51 75.2(10) 2 . ?
O53 O51 O52 138.1(12) 2 2 ?
N51 O51 O52 63.0(8) . 2 ?
O52 O52 N51 60.4(6) 2 . ?
O52 O52 O51 110.8(6) 2 2 ?
N51 O52 O51 51.2(5) . 2 ?
O51 O53 N51 57.6(7) 2 . ?
O51 O53 O53 109.1(9) 2 2 ?
N51 O53 O53 51.8(7) . 2 ?
V3 O2 V1 145.58(18) . . ?
V5 O3 V1 145.28(18) . . ?
V9 O5 V4 99.13(13) 2 . ?
V9 O5 V3 142.21(18) 2 . ?
V4 O5 V3 101.22(13) . . ?
V4 O6 V5 101.23(13) . . ?
V4 O6 V3 104.02(13) . . ?
V5 O6 V3 134.85(18) . . ?
V4 O9 V6 138.26(17) . . ?
V4 O9 V5 99.37(13) . . ?
V6 O9 V5 102.77(14) . . ?
V5 O10 V7 151.25(18) . . ?
V5 O10 V6 106.87(15) . . ?
V7 O10 V6 101.06(13) . . ?
V7 O14 V3 146.95(18) . 2 ?
V9 O15 V7 139.81(17) . . ?
V9 O15 V8 98.45(14) . . ?
V7 O15 V8 101.64(13) . . ?
V9 O18 V8 102.09(14) . . ?
V9 O18 V10 105.28(14) . . ?
V8 O18 V10 133.10(16) . . ?
V4 O19 V9 100.43(14) 2 . ?
V4 O19 V10 144.33(17) 2 . ?
V9 O19 V10 100.63(13) . . ?
V8 O22 V2 145.20(18) . . ?
V10 O23 V2 146.20(18) . . ?
O1 V1 O2 99.89(10) . . ?
O1 V1 O2 99.89(10) . 2 ?
O2 V1 O2 160.22(19) . 2 ?
O1 V1 O3 108.76(9) . . ?
O2 V1 O3 86.97(13) . . ?
O2 V1 O3 86.70(13) 2 . ?
O1 V1 O3 108.76(9) . 2 ?
O2 V1 O3 86.69(13) . 2 ?
O2 V1 O3 86.98(13) 2 2 ?
O3 V1 O3 142.49(18) . 2 ?
O24 V2 O23 101.27(8) . . ?
O24 V2 O23 101.28(8) . 2 ?
O23 V2 O23 157.45(17) . 2 ?
O24 V2 O22 109.97(8) . 2 ?
O23 V2 O22 86.70(13) . 2 ?
O23 V2 O22 85.65(13) 2 2 ?
O24 V2 O22 109.97(8) . . ?
O23 V2 O22 85.65(13) . . ?
O23 V2 O22 86.69(13) 2 . ?
O22 V2 O22 140.06(17) 2 . ?
O4 V3 O2 102.65(16) . . ?
O4 V3 O14 107.06(15) . 2 ?
O2 V3 O14 94.83(15) . 2 ?
O4 V3 O6 109.81(15) . . ?
O2 V3 O6 89.38(13) . . ?
O14 V3 O6 140.94(13) 2 . ?
O4 V3 O5 98.26(15) . . ?
O2 V3 O5 157.65(13) . . ?
O14 V3 O5 86.44(13) 2 . ?
O6 V3 O5 76.06(12) . . ?
O4 V3 V4 109.16(13) . . ?
O2 V3 V4 124.57(10) . . ?
O14 V3 V4 116.50(9) 2 . ?
O6 V3 V4 37.58(8) . . ?
O5 V3 V4 38.51(9) . . ?
O7 V4 O9 108.81(16) . . ?
O7 V4 O19 106.47(16) . 2 ?
O9 V4 O19 96.44(13) . 2 ?
O7 V4 O6 107.04(15) . . ?
O9 V4 O6 82.98(13) . . ?
O19 V4 O6 144.71(14) 2 . ?
O7 V4 O5 108.93(15) . . ?
O9 V4 O5 141.40(14) . . ?
O19 V4 O5 80.41(13) 2 . ?
O6 V4 O5 78.63(12) . . ?
O7 V4 V9 114.39(12) . 2 ?
O9 V4 V9 125.59(10) . 2 ?
O19 V4 V9 40.99(10) 2 2 ?
O6 V4 V9 112.78(9) . 2 ?
O5 V4 V9 39.44(8) . 2 ?
O7 V4 V5 115.15(12) . . ?
O9 V4 V5 43.55(9) . . ?
O19 V4 V5 128.95(10) 2 . ?
O6 V4 V5 39.44(9) . . ?
O5 V4 V5 110.73(9) . . ?
V9 V4 V5 128.95(3) 2 . ?
O7 V4 V3 114.82(12) . . ?
O9 V4 V3 113.66(10) . . ?
O19 V4 V3 114.93(10) 2 . ?
O6 V4 V3 38.40(9) . . ?
O5 V4 V3 40.27(9) . . ?
V9 V4 V3 76.05(3) 2 . ?
V5 V4 V3 72.95(2) . . ?
O8 V5 O3 104.08(15) . . ?
O8 V5 O10 108.99(15) . . ?
O3 V5 O10 101.81(14) . . ?
O8 V5 O6 108.41(15) . . ?
O3 V5 O6 92.11(13) . . ?
O10 V5 O6 135.19(13) . . ?
O8 V5 O9 97.41(15) . . ?
O3 V5 O9 157.99(13) . . ?
O10 V5 O9 75.18(12) . . ?
O6 V5 O9 76.39(12) . . ?
O8 V5 V4 107.10(13) . . ?
O3 V5 V4 128.49(10) . . ?
O10 V5 V4 105.36(9) . . ?
O6 V5 V4 39.33(8) . . ?
O9 V5 V4 37.08(8) . . ?
O11 V6 O21 104.80(15) . 2 ?
O11 V6 O13 105.14(15) . . ?
O21 V6 O13 100.23(14) 2 . ?
O11 V6 O9 104.54(15) . . ?
O21 V6 O9 92.12(13) 2 . ?
O13 V6 O9 143.56(13) . . ?
O11 V6 O10 106.49(15) . . ?
O21 V6 O10 148.27(14) 2 . ?
O13 V6 O10 76.49(12) . . ?
O9 V6 O10 75.18(12) . . ?
O11 V6 V7 100.91(12) . . ?
O21 V6 V7 138.04(11) 2 . ?
O13 V6 V7 40.46(9) . . ?
O9 V6 V7 112.82(9) . . ?
O10 V6 V7 37.98(9) . . ?
O12 V7 O14 106.28(15) . . ?
O12 V7 O10 104.99(16) . . ?
O14 V7 O10 100.36(14) . . ?
O12 V7 O15 103.01(16) . . ?
O14 V7 O15 91.05(14) . . ?
O10 V7 O15 145.26(13) . . ?
O12 V7 O13 104.16(15) . . ?
O14 V7 O13 149.04(14) . . ?
O10 V7 O13 76.91(12) . . ?
O15 V7 O13 76.63(12) . . ?
O12 V7 V6 99.23(13) . . ?
O14 V7 V6 138.82(11) . . ?
O10 V7 V6 40.97(9) . . ?
O15 V7 V6 114.23(9) . . ?
O13 V7 V6 37.89(8) . . ?
O16 V8 O22 104.22(15) . . ?
O16 V8 O13 109.49(16) . . ?
O22 V8 O13 102.76(14) . . ?
O16 V8 O18 107.00(15) . . ?
O22 V8 O18 93.93(14) . . ?
O13 V8 O18 134.27(13) . . ?
O16 V8 O15 96.01(14) . . ?
O22 V8 O15 159.21(14) . . ?
O13 V8 O15 74.36(12) . . ?
O18 V8 O15 75.31(12) . . ?
O16 V8 V9 105.43(12) . . ?
O22 V8 V9 129.80(11) . . ?
O13 V8 V9 104.25(9) . . ?
O18 V8 V9 38.68(8) . . ?
O15 V8 V9 36.66(8) . . ?
O17 V9 O15 109.12(16) . . ?
O17 V9 O5 106.44(15) . 2 ?
O15 V9 O5 95.89(14) . 2 ?
O17 V9 O18 105.35(15) . . ?
O15 V9 O18 84.10(13) . . ?
O5 V9 O18 146.26(13) 2 . ?
O17 V9 O19 109.37(16) . . ?
O15 V9 O19 140.83(14) . . ?
O5 V9 O19 80.00(13) 2 . ?
O18 V9 O19 79.11(12) . . ?
O17 V9 V4 114.61(12) . 2 ?
O15 V9 V4 125.16(10) . 2 ?
O5 V9 V4 41.44(9) 2 2 ?
O18 V9 V4 113.12(9) . 2 ?
O19 V9 V4 38.58(8) . 2 ?
O17 V9 V8 114.58(12) . . ?
O15 V9 V8 44.89(9) . . ?
O5 V9 V8 130.00(10) 2 . ?
O18 V9 V8 39.24(9) . . ?
O19 V9 V8 110.26(9) . . ?
V4 V9 V8 128.91(3) 2 . ?
O17 V9 V10 113.22(13) . . ?
O15 V9 V10 114.22(10) . . ?
O5 V9 V10 116.41(10) 2 . ?
O18 V9 V10 37.91(9) . . ?
O19 V9 V10 41.21(8) . . ?
V4 V9 V10 76.79(2) 2 . ?
V8 V9 V10 72.13(2) . . ?
O20 V10 O23 103.90(15) . . ?
O20 V10 O21 109.20(15) . . ?
O23 V10 O21 95.03(14) . . ?
O20 V10 O18 108.78(15) . . ?
O23 V10 O18 91.18(14) . . ?
O21 V10 O18 138.67(13) . . ?
O20 V10 O19 97.86(14) . . ?
O23 V10 O19 157.11(14) . . ?
O21 V10 O19 84.31(12) . . ?
O18 V10 O19 74.97(12) . . ?
O20 V10 V9 107.43(11) . . ?
O23 V10 V9 125.58(11) . . ?
O21 V10 V9 114.42(9) . . ?
O18 V10 V9 36.81(8) . . ?
O19 V10 V9 38.16(9) . . ?
N21 C21 C22 169(3) . . ?
N11 C11 C12 171(3) . . ?
N31 C11 C32 128(3) . . ?

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.124

