# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2021864'
loop_
_audit_author_name
_audit_author_address
'Jikun Li'
;Taishan University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H50 Cu2 N16 O13 V4'
_chemical_formula_sum            'C40 H50 Cu2 N16 O13 V4'
_chemical_formula_weight         1293.80

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8101(18)
_cell_length_b                   15.577(3)
_cell_length_c                   17.012(3)
_cell_angle_alpha                84.690(3)
_cell_angle_beta                 76.443(3)
_cell_angle_gamma                74.492(3)
_cell_volume                     2682.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4227
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.77

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.520
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16157
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.357
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9971
_reflns_number_gt                7258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0962P)²+3.7917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9971
_refine_ls_number_parameters     682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.5000 0.5000 0.5000 0.0386(2) Uani 1 2 d S . P . .
Cu2 Cu 1.0000 0.0000 0.5000 0.0462(3) Uani 1 2 d S . P . .
Cu3 Cu 0.5000 1.0000 0.0000 0.0470(3) Uani 1 2 d S . P . .
Cu4 Cu 0.5000 0.5000 0.0000 0.0511(3) Uani 1 2 d S . P . .
V1 V 0.28935(8) 0.63152(5) 0.33839(5) 0.0329(2) Uani 1 1 d . . . . .
V2 V 0.19480(9) 0.84978(6) 0.30790(5) 0.0408(2) Uani 1 1 d . . . . .
V3 V 0.49629(9) 0.85937(5) 0.20767(5) 0.0377(2) Uani 1 1 d . . . . .
V4 V 0.53160(9) 0.63777(6) 0.17442(5) 0.0406(2) Uani 1 1 d . . . . .
O1 O 0.3874(4) 0.5821(2) 0.3981(2) 0.0514(10) Uani 1 1 d . . . . .
O2 O 0.1717(4) 0.5824(3) 0.3519(3) 0.0738(14) Uani 1 1 d . . . . .
O3 O 0.2236(4) 0.7464(2) 0.3638(2) 0.0569(11) Uani 1 1 d . . . . .
O4 O 0.3748(4) 0.6249(3) 0.2340(2) 0.0519(10) Uani 1 1 d . . . . .
O5 O 0.0878(4) 0.9242(2) 0.3681(3) 0.0580(11) Uani 1 1 d . . . . .
O6 O 0.1445(6) 0.8408(4) 0.2285(3) 0.0814(15) Uani 1 1 d . . . . .
O7 O 0.3471(5) 0.8841(3) 0.2813(3) 0.0720(13) Uani 1 1 d . . . . .
O8 O 0.6054(5) 0.8909(3) 0.2429(3) 0.0711(13) Uani 1 1 d . . . . .
O9 O 0.4815(4) 0.9166(3) 0.1247(3) 0.0670(12) Uani 1 1 d . . . . .
O10 O 0.5515(5) 0.7442(3) 0.1898(4) 0.0965(19) Uani 1 1 d . . . . .
O11 O 0.6513(5) 0.5611(3) 0.1992(3) 0.0712(13) Uani 1 1 d . . . . .
O12 O 0.5334(5) 0.6225(4) 0.0806(2) 0.0779(15) Uani 1 1 d . . . . .
O13 O 0.4763(8) 0.0750(5) 0.2672(5) 0.137(3) Uani 1 1 d . . . . .
H13A H 0.5114 0.1187 0.2607 0.165 Uiso 1 1 d R U . . .
H13B H 0.5364 0.0272 0.2560 0.165 Uiso 1 1 d R U . . .
N1 N 0.6097(4) 0.4059(3) 0.4223(3) 0.0392(10) Uani 1 1 d . . . . .
N2 N 0.7195(4) 0.3415(3) 0.3090(3) 0.0431(10) Uani 1 1 d . . . . .
N3 N 0.6346(4) 0.5716(3) 0.4622(3) 0.0404(10) Uani 1 1 d . . . . .
N4 N 0.7489(4) 0.6629(3) 0.3956(3) 0.0446(10) Uani 1 1 d . . . . .
N5 N 0.8191(4) 0.0356(3) 0.4756(3) 0.0449(11) Uani 1 1 d . . . . .
N6 N 0.6072(5) 0.0869(3) 0.4834(3) 0.0515(12) Uani 1 1 d . . . . .
N7 N 1.0379(4) 0.1116(3) 0.4436(3) 0.0425(10) Uani 1 1 d . . . . .
N8 N 1.0293(4) 0.2527(3) 0.4149(3) 0.0428(10) Uani 1 1 d . . . . .
N9 N 0.3676(5) 1.1050(3) 0.0538(3) 0.0480(11) Uani 1 1 d . . . . .
N10 N 0.2498(5) 1.2413(3) 0.0824(3) 0.0499(11) Uani 1 1 d . . . . .
N11 N 0.6497(5) 1.0450(3) 0.0197(3) 0.0487(11) Uani 1 1 d . . . . .
N12 N 0.8083(6) 1.0502(4) 0.0765(4) 0.0715(16) Uani 1 1 d . . . . .
N13 N 0.3066(4) 0.5568(3) 0.0276(3) 0.0493(11) Uani 1 1 d . . . . .
N14 N 0.1136(5) 0.6442(6) 0.0744(4) 0.107(3) Uani 1 1 d . . . . .
N15 N 0.4858(5) 0.4120(3) 0.0928(3) 0.0481(11) Uani 1 1 d . . . . .
N16 N 0.4406(5) 0.3542(4) 0.2146(3) 0.0594(13) Uani 1 1 d . . . . .
C1 C 0.6475(5) 0.4178(3) 0.3443(3) 0.0427(12) Uani 1 1 d . U . . .
H1 H 0.6272 0.4723 0.3167 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7281(6) 0.2771(4) 0.3695(4) 0.0532(14) Uani 1 1 d . U . . .
H2 H 0.7726 0.2173 0.3638 0.064 Uiso 1 1 calc R U . . .
C3 C 0.6595(6) 0.3176(3) 0.4389(4) 0.0503(13) Uani 1 1 d . U . . .
H3 H 0.6480 0.2898 0.4899 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7711(6) 0.3334(4) 0.2256(4) 0.0614(16) Uani 1 1 d . U . . .
H4 H 0.7623 0.3854 0.1936 0.074 Uiso 1 1 calc R U . . .
C5 C 0.8304(8) 0.2588(6) 0.1896(5) 0.089(2) Uani 1 1 d . U . . .
H5A H 0.8411 0.2053 0.2195 0.107 Uiso 1 1 calc R U . . .
H5B H 0.8621 0.2588 0.1338 0.107 Uiso 1 1 calc R U . . .
C6 C 0.6395(6) 0.6337(4) 0.4054(3) 0.0474(13) Uani 1 1 d . U . . .
H6 H 0.5753 0.6551 0.3754 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8180(6) 0.6155(4) 0.4497(4) 0.0546(14) Uani 1 1 d . U . . .
H7 H 0.8980 0.6210 0.4572 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7481(6) 0.5590(4) 0.4904(4) 0.0531(14) Uani 1 1 d . U . . .
H8 H 0.7725 0.5181 0.5309 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7807(7) 0.7325(4) 0.3423(4) 0.0621(16) Uani 1 1 d . U . . .
H9 H 0.7218 0.7604 0.3102 0.074 Uiso 1 1 calc R U . . .
C10 C 0.8855(7) 0.7606(5) 0.3346(5) 0.079(2) Uani 1 1 d . U . . .
H10A H 0.9468 0.7344 0.3657 0.095 Uiso 1 1 calc R U . . .
H10B H 0.8994 0.8070 0.2980 0.095 Uiso 1 1 calc R U . . .
C11 C 0.9824(6) 0.1936(4) 0.4677(3) 0.0457(12) Uani 1 1 d . U . . .
H11 H 0.9190 0.2086 0.5151 0.055 Uiso 1 1 calc R U . . .
C12 C 1.1221(6) 0.2051(4) 0.3544(4) 0.0558(15) Uani 1 1 d . U . . .
H12 H 1.1723 0.2280 0.3095 0.067 Uiso 1 1 calc R U . . .
C13 C 1.1263(6) 0.1187(4) 0.3726(4) 0.0532(14) Uani 1 1 d . U . . .
H13 H 1.1809 0.0711 0.3419 0.064 Uiso 1 1 calc R U . . .
C14 C 0.9822(7) 0.3462(4) 0.4196(4) 0.0587(15) Uani 1 1 d . U . . .
H14 H 0.9146 0.3683 0.4634 0.070 Uiso 1 1 calc R U . . .
C15 C 1.0252(8) 0.4038(5) 0.3681(5) 0.082(2) Uani 1 1 d . U . . .
H15A H 1.0927 0.3844 0.3234 0.098 Uiso 1 1 calc R U . . .
H15B H 0.9887 0.4644 0.3757 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7051(6) 0.0710(4) 0.5228(4) 0.0520(14) Uani 1 1 d . U . . .
H16 H 0.6938 0.0835 0.5768 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6624(6) 0.0583(4) 0.4069(4) 0.0569(15) Uani 1 1 d . U . . .
H17 H 0.6191 0.0598 0.3653 0.068 Uiso 1 1 calc R U . . .
C18 C 0.7928(6) 0.0272(4) 0.4033(4) 0.0603(16) Uani 1 1 d . U . . .
H18 H 0.8552 0.0035 0.3578 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4744(7) 0.1194(4) 0.5204(5) 0.0687(18) Uani 1 1 d . U . . .
H19 H 0.4547 0.1354 0.5741 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3760(8) 0.1291(5) 0.4852(6) 0.085(2) Uani 1 1 d . U . . .
H20A H 0.3918 0.1138 0.4316 0.102 Uiso 1 1 calc R U . . .
H20B H 0.2902 0.1512 0.5139 0.102 Uiso 1 1 calc R U . . .
C21 C 0.3531(6) 1.1887(4) 0.0314(3) 0.0521(14) Uani 1 1 d . U . . .
H21 H 0.4061 1.2097 -0.0134 0.063 Uiso 1 1 calc R U . . .
C22 C 0.1970(7) 1.1853(5) 0.1397(4) 0.0638(17) Uani 1 1 d . U . . .
H22 H 0.1252 1.2019 0.1827 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2690(7) 1.1017(5) 0.1217(4) 0.0625(16) Uani 1 1 d . U . . .
H23 H 0.2547 1.0502 0.1503 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2153(7) 1.3350(5) 0.0780(4) 0.0633(16) Uani 1 1 d . U . . .
H24 H 0.2637 1.3632 0.0361 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1188(8) 1.3849(5) 0.1294(5) 0.082(2) Uani 1 1 d . U . . .
H25A H 0.0687 1.3585 0.1718 0.098 Uiso 1 1 calc R U . . .
H25B H 0.1005 1.4466 0.1233 0.098 Uiso 1 1 calc R U . . .
C26 C 0.7051(6) 1.0175(4) 0.0817(4) 0.0609(16) Uani 1 1 d . U . . .
H26 H 0.6759 0.9800 0.1236 0.073 Uiso 1 1 calc R U . . .
C27 C 0.7205(6) 1.0973(4) -0.0267(4) 0.0601(15) Uani 1 1 d . U . . .
H27 H 0.7030 1.1257 -0.0749 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8180(6) 1.1033(4) 0.0050(4) 0.0588(15) Uani 1 1 d . U . . .
H28 H 0.8800 1.1357 -0.0155 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8866(12) 1.0134(9) 0.1520(9) 0.154(4) Uani 1 1 d D U . . .
H29 H 0.8530 0.9702 0.1849 0.185 Uiso 1 1 calc R U . . .
C30 C 0.9862(14) 1.0313(10) 0.1763(13) 0.250(8) Uani 1 1 d D U . . .
H30A H 1.0277 1.0736 0.1479 0.300 Uiso 1 1 calc R U . . .
H30B H 1.0138 1.0015 0.2215 0.300 Uiso 1 1 calc R U . . .
C31 C 0.2388(6) 0.6135(6) 0.0826(4) 0.080(2) Uani 1 1 d . U . . .
H31 H 0.2722 0.6307 0.1225 0.096 Uiso 1 1 calc R U . . .
C32 C 0.1024(7) 0.6008(6) 0.0106(4) 0.082(2) Uani 1 1 d . U . . .
H32 H 0.0265 0.6055 -0.0080 0.099 Uiso 1 1 calc R U . . .
C33 C 0.2236(6) 0.5504(5) -0.0193(4) 0.0617(16) Uani 1 1 d . U . . .
H33 H 0.2471 0.5164 -0.0651 0.074 Uiso 1 1 calc R U . . .
C34 C 0.0165(10) 0.7133(9) 0.1227(7) 0.146(4) Uani 1 1 d . U . . .
H34 H 0.0417 0.7385 0.1620 0.175 Uiso 1 1 calc R U . . .
C35 C -0.1053(11) 0.7424(12) 0.1140(9) 0.215(7) Uani 1 1 d . U . . .
H35A H -0.1330 0.7184 0.0751 0.258 Uiso 1 1 calc R U . . .
H35B H -0.1640 0.7871 0.1466 0.258 Uiso 1 1 calc R U . . .
C36 C 0.4312(6) 0.4291(4) 0.1693(4) 0.0569(15) Uani 1 1 d . U . . .
H36 H 0.3913 0.4859 0.1890 0.068 Uiso 1 1 calc R U . . .
C37 C 0.5034(7) 0.2851(4) 0.1642(4) 0.0622(16) Uani 1 1 d . U . . .
H37 H 0.5230 0.2247 0.1788 0.075 Uiso 1 1 calc R U . . .
C38 C 0.5316(6) 0.3213(4) 0.0890(4) 0.0564(15) Uani 1 1 d . U . . .
H38 H 0.5751 0.2898 0.0424 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3914(8) 0.3559(5) 0.3007(4) 0.0738(18) Uani 1 1 d D U . . .
H39 H 0.3439 0.4093 0.3252 0.089 Uiso 1 1 calc R U . . .
C40 C 0.4131(9) 0.2840(5) 0.3434(6) 0.096(3) Uani 1 1 d D U . . .
H40A H 0.4606 0.2307 0.3187 0.115 Uiso 1 1 calc R U . . .
H40B H 0.3814 0.2849 0.3991 0.115 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.999(4) . ?
Cu1 N1 1.999(4) 2_666 ?
Cu1 N3 2.018(4) . ?
Cu1 N3 2.018(4) 2_666 ?
Cu1 O1 2.422(4) 2_666 ?
Cu1 O1 2.422(4) . ?
Cu2 N7 1.999(4) . ?
Cu2 N7 1.999(4) 2_756 ?
Cu2 N5 2.015(4) . ?
Cu2 N5 2.015(4) 2_756 ?
Cu3 N9 1.993(5) . ?
Cu3 N9 1.993(5) 2_675 ?
Cu3 N11 2.031(5) . ?
Cu3 N11 2.031(5) 2_675 ?
Cu3 O9 2.379(4) 2_675 ?
Cu3 O9 2.379(4) . ?
Cu4 N15 1.999(5) 2_665 ?
Cu4 N15 1.999(5) . ?
Cu4 N13 2.001(4) . ?
Cu4 N13 2.001(4) 2_665 ?
V1 O2 1.614(4) . ?
V1 O1 1.635(4) . ?
V1 O3 1.793(4) . ?
V1 O4 1.797(4) . ?
V2 O6 1.600(5) . ?
V2 O5 1.637(4) . ?
V2 O3 1.784(4) . ?
V2 O7 1.810(5) . ?
V3 O9 1.616(4) . ?
V3 O8 1.639(4) . ?
V3 O10 1.764(4) . ?
V3 O7 1.769(4) . ?
V4 O11 1.617(4) . ?
V4 O12 1.630(4) . ?
V4 O10 1.777(4) . ?
V4 O4 1.811(4) . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8499 . ?
N1 C1 1.305(7) . ?
N1 C3 1.367(6) . ?
N2 C1 1.340(6) . ?
N2 C2 1.370(7) . ?
N2 C4 1.401(7) . ?
N3 C6 1.305(7) . ?
N3 C8 1.378(7) . ?
N4 C6 1.347(7) . ?
N4 C7 1.361(7) . ?
N4 C9 1.409(7) . ?
N5 C16 1.312(7) . ?
N5 C18 1.352(8) . ?
N6 C16 1.339(7) . ?
N6 C17 1.361(8) . ?
N6 C19 1.400(8) . ?
N7 C11 1.316(7) . ?
N7 C13 1.370(7) . ?
N8 C11 1.339(7) . ?
N8 C12 1.369(7) . ?
N8 C14 1.413(7) . ?
N9 C21 1.302(7) . ?
N9 C23 1.383(7) . ?
N10 C21 1.364(7) . ?
N10 C22 1.372(8) . ?
N10 C24 1.406(8) . ?
N11 C26 1.315(8) . ?
N11 C27 1.343(7) . ?
N12 C26 1.326(8) . ?
N12 C28 1.405(9) . ?
N12 C29 1.676(15) . ?
N13 C31 1.295(7) . ?
N13 C33 1.360(8) . ?
N14 C31 1.344(8) . ?
N14 C32 1.374(9) . ?
N14 C34 1.447(10) . ?
N15 C36 1.316(7) . ?
N15 C38 1.369(7) . ?
N16 C36 1.332(8) . ?
N16 C37 1.365(8) . ?
N16 C39 1.435(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.349(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.298(9) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.350(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.295(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C10 H10B 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.343(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.294(9) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.351(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.307(10) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.347(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.312(10) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.319(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.341(9) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9300 . ?
C30 H30B 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.342(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.312(13) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9300 . ?
C35 H35B 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.350(9) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.275(7) . ?
C39 H39 0.9300 . ?
C40 H40A 0.9300 . ?
C40 H40B 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 Cu1 N1 180.0 . 2_666 ?
N1 Cu1 N3 89.37(17) . . ?
N1 Cu1 N3 90.63(17) 2_666 . ?
N1 Cu1 N3 90.62(17) . 2_666 ?
N1 Cu1 N3 89.37(17) 2_666 2_666 ?
N3 Cu1 N3 180.0 . 2_666 ?
N1 Cu1 O1 88.00(15) . 2_666 ?
N1 Cu1 O1 92.00(15) 2_666 2_666 ?
N3 Cu1 O1 92.80(15) . 2_666 ?
N3 Cu1 O1 87.20(15) 2_666 2_666 ?
N1 Cu1 O1 92.00(15) . . ?
N1 Cu1 O1 88.00(15) 2_666 . ?
N3 Cu1 O1 87.20(15) . . ?
N3 Cu1 O1 92.80(15) 2_666 . ?
O1 Cu1 O1 180.0 2_666 . ?
N7 Cu2 N7 180.0 . 2_756 ?
N7 Cu2 N5 90.03(18) . . ?
N7 Cu2 N5 89.97(18) 2_756 . ?
N7 Cu2 N5 89.97(18) . 2_756 ?
N7 Cu2 N5 90.03(18) 2_756 2_756 ?
N5 Cu2 N5 180.0 . 2_756 ?
N9 Cu3 N9 180.0(2) . 2_675 ?
N9 Cu3 N11 91.11(19) . . ?
N9 Cu3 N11 88.89(19) 2_675 . ?
N9 Cu3 N11 88.89(19) . 2_675 ?
N9 Cu3 N11 91.11(19) 2_675 2_675 ?
N11 Cu3 N11 180.00(10) . 2_675 ?
N9 Cu3 O9 89.64(18) . 2_675 ?
N9 Cu3 O9 90.36(18) 2_675 2_675 ?
N11 Cu3 O9 87.17(17) . 2_675 ?
N11 Cu3 O9 92.83(17) 2_675 2_675 ?
N9 Cu3 O9 90.36(18) . . ?
N9 Cu3 O9 89.64(18) 2_675 . ?
N11 Cu3 O9 92.83(17) . . ?
N11 Cu3 O9 87.17(17) 2_675 . ?
O9 Cu3 O9 180.0(2) 2_675 . ?
N15 Cu4 N15 180.0 2_665 . ?
N15 Cu4 N13 87.97(19) 2_665 . ?
N15 Cu4 N13 92.03(19) . . ?
N15 Cu4 N13 92.03(19) 2_665 2_665 ?
N15 Cu4 N13 87.97(19) . 2_665 ?
N13 Cu4 N13 180.0 . 2_665 ?
O2 V1 O1 108.0(2) . . ?
O2 V1 O3 110.0(2) . . ?
O1 V1 O3 109.2(2) . . ?
O2 V1 O4 109.2(2) . . ?
O1 V1 O4 111.3(2) . . ?
O3 V1 O4 109.13(17) . . ?
O6 V2 O5 111.6(3) . . ?
O6 V2 O3 111.3(2) . . ?
O5 V2 O3 107.78(19) . . ?
O6 V2 O7 110.7(3) . . ?
O5 V2 O7 107.3(2) . . ?
O3 V2 O7 107.9(2) . . ?
O9 V3 O8 106.8(2) . . ?
O9 V3 O10 111.0(3) . . ?
O8 V3 O10 109.4(3) . . ?
O9 V3 O7 111.1(2) . . ?
O8 V3 O7 107.1(2) . . ?
O10 V3 O7 111.2(2) . . ?
O11 V4 O12 106.9(3) . . ?
O11 V4 O10 109.3(3) . . ?
O12 V4 O10 113.2(3) . . ?
O11 V4 O4 110.7(2) . . ?
O12 V4 O4 106.8(2) . . ?
O10 V4 O4 109.9(2) . . ?
V1 O1 Cu1 170.0(2) . . ?
V2 O3 V1 135.2(2) . . ?
V1 O4 V4 137.5(2) . . ?
V3 O7 V2 137.9(3) . . ?
V3 O9 Cu3 169.7(3) . . ?
V3 O10 V4 154.6(4) . . ?
H13A O13 H13B 108.9 . . ?
C1 N1 C3 106.2(4) . . ?
C1 N1 Cu1 125.9(3) . . ?
C3 N1 Cu1 127.9(4) . . ?
C1 N2 C2 106.6(4) . . ?
C1 N2 C4 124.3(5) . . ?
C2 N2 C4 129.1(5) . . ?
C6 N3 C8 105.7(5) . . ?
C6 N3 Cu1 129.4(4) . . ?
C8 N3 Cu1 124.8(3) . . ?
C6 N4 C7 106.7(5) . . ?
C6 N4 C9 126.0(5) . . ?
C7 N4 C9 127.1(5) . . ?
C16 N5 C18 105.7(5) . . ?
C16 N5 Cu2 129.5(4) . . ?
C18 N5 Cu2 124.8(4) . . ?
C16 N6 C17 106.7(5) . . ?
C16 N6 C19 123.6(6) . . ?
C17 N6 C19 129.4(6) . . ?
C11 N7 C13 105.9(5) . . ?
C11 N7 Cu2 126.7(4) . . ?
C13 N7 Cu2 127.4(4) . . ?
C11 N8 C12 107.1(5) . . ?
C11 N8 C14 125.0(5) . . ?
C12 N8 C14 127.8(5) . . ?
C21 N9 C23 106.6(5) . . ?
C21 N9 Cu3 127.7(4) . . ?
C23 N9 Cu3 125.7(4) . . ?
C21 N10 C22 106.7(5) . . ?
C21 N10 C24 124.4(5) . . ?
C22 N10 C24 128.7(6) . . ?
C26 N11 C27 106.1(5) . . ?
C26 N11 Cu3 122.9(4) . . ?
C27 N11 Cu3 130.6(4) . . ?
C26 N12 C28 106.3(5) . . ?
C26 N12 C29 113.0(8) . . ?
C28 N12 C29 140.6(7) . . ?
C31 N13 C33 106.5(5) . . ?
C31 N13 Cu4 129.9(4) . . ?
C33 N13 Cu4 123.0(4) . . ?
C31 N14 C32 106.7(6) . . ?
C31 N14 C34 124.2(7) . . ?
C32 N14 C34 129.1(7) . . ?
C36 N15 C38 106.3(5) . . ?
C36 N15 Cu4 127.3(4) . . ?
C38 N15 Cu4 126.4(4) . . ?
C36 N16 C37 107.3(5) . . ?
C36 N16 C39 121.3(6) . . ?
C37 N16 C39 131.4(6) . . ?
N1 C1 N2 111.5(5) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C3 C2 N2 106.6(5) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 109.1(5) . . ?
C2 C3 H3 125.5 . . ?
N1 C3 H3 125.5 . . ?
C5 C4 N2 125.1(7) . . ?
C5 C4 H4 117.5 . . ?
N2 C4 H4 117.5 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
N3 C6 N4 111.7(5) . . ?
N3 C6 H6 124.2 . . ?
N4 C6 H6 124.2 . . ?
C8 C7 N4 106.8(5) . . ?
C8 C7 H7 126.6 . . ?
N4 C7 H7 126.6 . . ?
C7 C8 N3 109.1(5) . . ?
C7 C8 H8 125.4 . . ?
N3 C8 H8 125.4 . . ?
C10 C9 N4 125.2(6) . . ?
C10 C9 H9 117.4 . . ?
N4 C9 H9 117.4 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
N7 C11 N8 111.1(5) . . ?
N7 C11 H11 124.5 . . ?
N8 C11 H11 124.5 . . ?
C13 C12 N8 106.5(5) . . ?
C13 C12 H12 126.8 . . ?
N8 C12 H12 126.8 . . ?
C12 C13 N7 109.5(5) . . ?
C12 C13 H13 125.3 . . ?
N7 C13 H13 125.3 . . ?
C15 C14 N8 125.4(6) . . ?
C15 C14 H14 117.3 . . ?
N8 C14 H14 117.3 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
N5 C16 N6 111.5(5) . . ?
N5 C16 H16 124.3 . . ?
N6 C16 H16 124.3 . . ?
C18 C17 N6 106.2(5) . . ?
C18 C17 H17 126.9 . . ?
N6 C17 H17 126.9 . . ?
N5 C18 C17 109.9(6) . . ?
N5 C18 H18 125.0 . . ?
C17 C18 H18 125.0 . . ?
C20 C19 N6 125.1(7) . . ?
C20 C19 H19 117.5 . . ?
N6 C19 H19 117.5 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
N9 C21 N10 110.8(5) . . ?
N9 C21 H21 124.6 . . ?
N10 C21 H21 124.6 . . ?
C23 C22 N10 106.8(6) . . ?
C23 C22 H22 126.6 . . ?
N10 C22 H22 126.6 . . ?
C22 C23 N9 109.0(6) . . ?
C22 C23 H23 125.5 . . ?
N9 C23 H23 125.5 . . ?
C25 C24 N10 123.8(7) . . ?
C25 C24 H24 118.1 . . ?
N10 C24 H24 118.1 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
N11 C26 N12 111.1(6) . . ?
N11 C26 H26 124.5 . . ?
N12 C26 H26 124.5 . . ?
C28 C27 N11 111.2(6) . . ?
C28 C27 H27 124.4 . . ?
N11 C27 H27 124.4 . . ?
C27 C28 N12 105.3(6) . . ?
C27 C28 H28 127.4 . . ?
N12 C28 H28 127.4 . . ?
C30 C29 N12 135.3(16) . . ?
C30 C29 H29 112.3 . . ?
N12 C29 H29 112.3 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
N13 C31 N14 111.1(6) . . ?
N13 C31 H31 124.4 . . ?
N14 C31 H31 124.4 . . ?
C33 C32 N14 105.9(6) . . ?
C33 C32 H32 127.1 . . ?
N14 C32 H32 127.1 . . ?
C32 C33 N13 109.6(5) . . ?
C32 C33 H33 125.2 . . ?
N13 C33 H33 125.2 . . ?
C35 C34 N14 123.4(10) . . ?
C35 C34 H34 118.3 . . ?
N14 C34 H34 118.3 . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
N15 C36 N16 111.0(6) . . ?
N15 C36 H36 124.5 . . ?
N16 C36 H36 124.5 . . ?
C38 C37 N16 106.7(6) . . ?
C38 C37 H37 126.6 . . ?
N16 C37 H37 126.6 . . ?
C37 C38 N15 108.7(6) . . ?
C37 C38 H38 125.6 . . ?
N15 C38 H38 125.6 . . ?
C40 C39 N16 119.8(8) . . ?
C40 C39 H39 120.1 . . ?
N16 C39 H39 120.1 . . ?
C39 C40 H40A 120.0 . . ?
C39 C40 H40B 120.0 . . ?
H40A C40 H40B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 V2 O3 V1 38.1(5) . . . . ?
O5 V2 O3 V1 160.8(4) . . . . ?
O7 V2 O3 V1 -83.6(4) . . . . ?
O2 V1 O3 V2 -104.3(4) . . . . ?
O1 V1 O3 V2 137.4(4) . . . . ?
O4 V1 O3 V2 15.5(5) . . . . ?
O2 V1 O4 V4 -162.4(3) . . . . ?
O1 V1 O4 V4 -43.2(4) . . . . ?
O3 V1 O4 V4 77.4(4) . . . . ?
O11 V4 O4 V1 65.1(4) . . . . ?
O12 V4 O4 V1 -178.9(3) . . . . ?
O10 V4 O4 V1 -55.7(4) . . . . ?
O9 V3 O7 V2 83.8(5) . . . . ?
O8 V3 O7 V2 -159.8(4) . . . . ?
O10 V3 O7 V2 -40.3(5) . . . . ?
O6 V2 O7 V3 -41.9(5) . . . . ?
O5 V2 O7 V3 -164.0(4) . . . . ?
O3 V2 O7 V3 80.1(5) . . . . ?
O8 V3 O9 Cu3 31.7(17) . . . . ?
O10 V3 O9 Cu3 -87.5(16) . . . . ?
O7 V3 O9 Cu3 148.2(16) . . . . ?
O9 V3 O10 V4 -82.3(10) . . . . ?
O8 V3 O10 V4 160.0(9) . . . . ?
O7 V3 O10 V4 41.9(10) . . . . ?
O11 V4 O10 V3 -156.0(9) . . . . ?
O12 V4 O10 V3 84.9(10) . . . . ?
O4 V4 O10 V3 -34.3(10) . . . . ?
C3 N1 C1 N2 0.1(6) . . . . ?
Cu1 N1 C1 N2 -179.7(3) . . . . ?
C2 N2 C1 N1 -0.5(6) . . . . ?
C4 N2 C1 N1 178.6(5) . . . . ?
C1 N2 C2 C3 0.6(6) . . . . ?
C4 N2 C2 C3 -178.4(6) . . . . ?
N2 C2 C3 N1 -0.5(7) . . . . ?
C1 N1 C3 C2 0.3(6) . . . . ?
Cu1 N1 C3 C2 -180.0(4) . . . . ?
C1 N2 C4 C5 -173.2(7) . . . . ?
C2 N2 C4 C5 5.6(11) . . . . ?
C8 N3 C6 N4 -0.7(6) . . . . ?
Cu1 N3 C6 N4 -177.0(3) . . . . ?
C7 N4 C6 N3 0.4(7) . . . . ?
C9 N4 C6 N3 -176.5(5) . . . . ?
C6 N4 C7 C8 0.1(7) . . . . ?
C9 N4 C7 C8 177.0(6) . . . . ?
N4 C7 C8 N3 -0.5(7) . . . . ?
C6 N3 C8 C7 0.8(7) . . . . ?
Cu1 N3 C8 C7 177.3(4) . . . . ?
C6 N4 C9 C10 178.9(7) . . . . ?
C7 N4 C9 C10 2.5(11) . . . . ?
C13 N7 C11 N8 1.2(6) . . . . ?
Cu2 N7 C11 N8 -179.0(3) . . . . ?
C12 N8 C11 N7 -1.2(6) . . . . ?
C14 N8 C11 N7 174.5(5) . . . . ?
C11 N8 C12 C13 0.8(7) . . . . ?
C14 N8 C12 C13 -174.8(6) . . . . ?
N8 C12 C13 N7 -0.1(7) . . . . ?
C11 N7 C13 C12 -0.6(7) . . . . ?
Cu2 N7 C13 C12 179.5(4) . . . . ?
C11 N8 C14 C15 -178.7(7) . . . . ?
C12 N8 C14 C15 -3.9(11) . . . . ?
C18 N5 C16 N6 -1.0(7) . . . . ?
Cu2 N5 C16 N6 178.6(4) . . . . ?
C17 N6 C16 N5 1.1(7) . . . . ?
C19 N6 C16 N5 176.0(5) . . . . ?
C16 N6 C17 C18 -0.8(7) . . . . ?
C19 N6 C17 C18 -175.2(6) . . . . ?
C16 N5 C18 C17 0.4(7) . . . . ?
Cu2 N5 C18 C17 -179.2(4) . . . . ?
N6 C17 C18 N5 0.2(7) . . . . ?
C16 N6 C19 C20 -174.4(7) . . . . ?
C17 N6 C19 C20 -0.8(11) . . . . ?
C23 N9 C21 N10 0.9(6) . . . . ?
Cu3 N9 C21 N10 178.6(4) . . . . ?
C22 N10 C21 N9 -0.5(7) . . . . ?
C24 N10 C21 N9 174.9(5) . . . . ?
C21 N10 C22 C23 0.0(7) . . . . ?
C24 N10 C22 C23 -175.3(6) . . . . ?
N10 C22 C23 N9 0.6(7) . . . . ?
C21 N9 C23 C22 -0.9(7) . . . . ?
Cu3 N9 C23 C22 -178.7(4) . . . . ?
C21 N10 C24 C25 -177.2(6) . . . . ?
C22 N10 C24 C25 -2.7(10) . . . . ?
C27 N11 C26 N12 0.0(7) . . . . ?
Cu3 N11 C26 N12 173.9(4) . . . . ?
C28 N12 C26 N11 0.3(7) . . . . ?
C29 N12 C26 N11 -177.4(6) . . . . ?
C26 N11 C27 C28 -0.3(7) . . . . ?
Cu3 N11 C27 C28 -173.5(4) . . . . ?
N11 C27 C28 N12 0.4(7) . . . . ?
C26 N12 C28 C27 -0.4(7) . . . . ?
C29 N12 C28 C27 176.2(8) . . . . ?
C26 N12 C29 C30 -174.1(14) . . . . ?
C28 N12 C29 C30 9(2) . . . . ?
C33 N13 C31 N14 0.7(10) . . . . ?
Cu4 N13 C31 N14 171.8(6) . . . . ?
C32 N14 C31 N13 1.9(11) . . . . ?
C34 N14 C31 N13 -175.0(10) . . . . ?
C31 N14 C32 C33 -3.7(11) . . . . ?
C34 N14 C32 C33 173.0(11) . . . . ?
N14 C32 C33 N13 4.2(10) . . . . ?
C31 N13 C33 C32 -3.1(9) . . . . ?
Cu4 N13 C33 C32 -175.0(5) . . . . ?
C31 N14 C34 C35 -179.9(15) . . . . ?
C32 N14 C34 C35 4(2) . . . . ?
C38 N15 C36 N16 0.5(7) . . . . ?
Cu4 N15 C36 N16 -179.5(4) . . . . ?
C37 N16 C36 N15 -0.8(7) . . . . ?
C39 N16 C36 N15 178.2(6) . . . . ?
C36 N16 C37 C38 0.7(7) . . . . ?
C39 N16 C37 C38 -178.0(7) . . . . ?
N16 C37 C38 N15 -0.4(7) . . . . ?
C36 N15 C38 C37 0.0(7) . . . . ?
Cu4 N15 C38 C37 180.0(4) . . . . ?
C36 N16 C39 C40 -173.2(8) . . . . ?
C37 N16 C39 C40 5.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C40 H40A O13 0.93 2.60 3.453(11) 151.9 .
C36 H36 O4 0.93 2.31 3.195(7) 158.3 .
C34 H34 O6 0.93 2.63 3.520(13) 160.1 .
C33 H33 O11 0.93 2.55 3.465(8) 168.5 2_665
C31 H31 O4 0.93 2.40 3.292(7) 161.7 .
C30 H30B O6 0.93 2.53 3.168(18) 125.9 1_655
C27 H27 O9 0.93 2.59 3.101(8) 114.9 2_675
C26 H26 O9 0.93 2.55 3.137(8) 121.8 .
C26 H26 O8 0.93 2.44 3.366(9) 174.0 .
C24 H24 O12 0.93 2.63 3.506(9) 156.3 2_675
C18 H18 O5 0.93 2.53 3.106(7) 120.7 1_645
C17 H17 O13 0.93 2.48 3.407(10) 172.3 .
C16 H16 O7 0.93 2.42 3.353(8) 177.2 2_666
C11 H11 O3 0.93 2.30 3.230(7) 174.0 2_666
C9 H9 O8 0.93 2.43 3.282(8) 152.4 .
C8 H8 O2 0.93 2.50 3.432(7) 175.4 2_666
C8 H8 O1 0.93 2.65 3.197(7) 118.6 2_666
C6 H6 O1 0.93 2.52 3.072(7) 118.2 .
C1 H1 O11 0.93 2.33 3.172(7) 150.9 .
O13 H13B O8 0.85 2.07 2.856(8) 153.8 1_545
C40 H40A O13 0.93 2.60 3.453(11) 151.9 .
C36 H36 O4 0.93 2.31 3.195(7) 158.3 .
C34 H34 O6 0.93 2.63 3.520(13) 160.1 .
C33 H33 O11 0.93 2.55 3.465(8) 168.5 2_665
C31 H31 O4 0.93 2.40 3.292(7) 161.7 .
C30 H30B O6 0.93 2.53 3.168(18) 125.9 1_655
C27 H27 O9 0.93 2.59 3.101(8) 114.9 2_675
C26 H26 O9 0.93 2.55 3.137(8) 121.8 .
C26 H26 O8 0.93 2.44 3.366(9) 174.0 .
C24 H24 O12 0.93 2.63 3.506(9) 156.3 2_675
C18 H18 O5 0.93 2.53 3.106(7) 120.7 1_645
C17 H17 O13 0.93 2.48 3.407(10) 172.3 .
C16 H16 O7 0.93 2.42 3.353(8) 177.2 2_666
C11 H11 O3 0.93 2.30 3.230(7) 174.0 2_666
C9 H9 O8 0.93 2.43 3.282(8) 152.4 .
C8 H8 O2 0.93 2.50 3.432(7) 175.4 2_666
C8 H8 O1 0.93 2.65 3.197(7) 118.6 2_666
C6 H6 O1 0.93 2.52 3.072(7) 118.2 .
C1 H1 O11 0.93 2.33 3.172(7) 150.9 .
O13 H13B O8 0.85 2.07 2.856(8) 153.8 1_545
O13 H13B O8 0.85 2.07 2.856(8) 153.8 1_545
C1 H1 O11 0.93 2.33 3.172(7) 150.9 .
C6 H6 O1 0.93 2.52 3.072(7) 118.2 .
C8 H8 O1 0.93 2.65 3.197(7) 118.6 2_666
C8 H8 O2 0.93 2.50 3.432(7) 175.4 2_666
C9 H9 O8 0.93 2.43 3.282(8) 152.4 .
C11 H11 O3 0.93 2.30 3.230(7) 174.0 2_666
C16 H16 O7 0.93 2.42 3.353(8) 177.2 2_666
C17 H17 O13 0.93 2.48 3.407(10) 172.3 .
C18 H18 O5 0.93 2.53 3.106(7) 120.7 1_645
C24 H24 O12 0.93 2.63 3.506(9) 156.3 2_675
C26 H26 O8 0.93 2.44 3.366(9) 174.0 .
C26 H26 O9 0.93 2.55 3.137(8) 121.8 .
C27 H27 O9 0.93 2.59 3.101(8) 114.9 2_675
C30 H30B O6 0.93 2.53 3.168(18) 125.9 1_655
C31 H31 O4 0.93 2.40 3.292(7) 161.7 .
C33 H33 O11 0.93 2.55 3.465(8) 168.5 2_665
C34 H34 O6 0.93 2.63 3.520(13) 160.1 .
C36 H36 O4 0.93 2.31 3.195(7) 158.3 .
C40 H40A O13 0.93 2.60 3.453(11) 151.9 .
O13 H13B O8 0.85 2.07 2.856(8) 153.8 1_545
C1 H1 O11 0.93 2.33 3.172(7) 150.9 .
C6 H6 O1 0.93 2.52 3.072(7) 118.2 .
C8 H8 O1 0.93 2.65 3.197(7) 118.6 2_666
C8 H8 O2 0.93 2.50 3.432(7) 175.4 2_666
C9 H9 O8 0.93 2.43 3.282(8) 152.4 .
C11 H11 O3 0.93 2.30 3.230(7) 174.0 2_666
C16 H16 O7 0.93 2.42 3.353(8) 177.2 2_666
C17 H17 O13 0.93 2.48 3.407(10) 172.3 .
C18 H18 O5 0.93 2.53 3.106(7) 120.7 1_645
C24 H24 O12 0.93 2.63 3.506(9) 156.3 2_675
C26 H26 O8 0.93 2.44 3.366(9) 174.0 .
C26 H26 O9 0.93 2.55 3.137(8) 121.8 .
C27 H27 O9 0.93 2.59 3.101(8) 114.9 2_675
C30 H30B O6 0.93 2.53 3.168(18) 125.9 1_655
C31 H31 O4 0.93 2.40 3.292(7) 161.7 .
C33 H33 O11 0.93 2.55 3.465(8) 168.5 2_665
C36 H36 O4 0.93 2.31 3.195(7) 158.3 .
C40 H40A O13 0.93 2.60 3.453(11) 151.9 .

_refine_diff_density_max         1.762
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2021865'
loop_
_audit_author_name
_audit_author_address
'Jikun Li'
;Taishan University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H8 Co N2 O7 V2'
_chemical_formula_sum            'C5 H8 Co N2 O7 V2'
_chemical_formula_weight         368.94

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.057(3)
_cell_length_b                   5.8528(14)
_cell_length_c                   15.556(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.297(4)
_cell_angle_gamma                90
_cell_volume                     1086.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3854
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.218
_shelx_estimated_absorpt_T_min   0.595
_shelx_estimated_absorpt_T_max   0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6077
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.707
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2020
_reflns_number_gt                1850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0274P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2020
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_restrained_S_all      1.306
_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
Co1 Co 0.07834(2) 1.01482(5) 0.42567(2) 0.01198(10) Uani 1 1 d . . . . .
V1 V -0.18610(3) 0.14528(6) 0.35955(2) 0.01158(11) Uani 1 1 d . . . . .
V2 V -0.09393(3) 0.66345(6) 0.29049(2) 0.01125(11) Uani 1 1 d . . . . .
O1 O -0.17263(13) 0.4187(3) 0.30793(10) 0.0181(3) Uani 1 1 d . . . . .
O2 O -0.08677(12) 0.1003(3) 0.44786(9) 0.0141(3) Uani 1 1 d . . . . .
O3 O -0.30587(13) 0.1434(3) 0.39160(11) 0.0237(4) Uani 1 1 d . . . . .
O4 O -0.18402(13) -0.0948(3) 0.28698(10) 0.0173(3) Uani 1 1 d . . . . .
O5 O -0.04135(14) 0.6470(3) 0.19839(10) 0.0195(4) Uani 1 1 d . . . . .
O6 O 0.00799(13) 0.6961(2) 0.37478(10) 0.0164(3) Uani 1 1 d . . . . .
O7 O 0.12376(14) 1.3511(3) 0.47375(11) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.0996 1.3697 0.5220 0.026 Uiso 1 1 d R U . . .
H7B H 0.0910 1.4557 0.4417 0.026 Uiso 1 1 d R U . . .
N1 N 0.24005(16) 0.9436(3) 0.40960(12) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.38847(17) 0.7818(4) 0.36781(13) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.2788(2) 0.7597(4) 0.37584(15) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.2361 0.6304 0.3595 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4209(2) 0.9958(4) 0.39855(18) 0.0286(6) Uani 1 1 d . . . . .
H2 H 0.4918 1.0605 0.4012 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3301(2) 1.0926(5) 0.42397(17) 0.0270(6) Uani 1 1 d . . . . .
H3 H 0.3279 1.2381 0.4477 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4536(2) 0.6118(5) 0.33331(19) 0.0324(7) Uani 1 1 d . . . . .
H4 H 0.4172 0.4816 0.3093 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5616(3) 0.6274(5) 0.3332(2) 0.0451(8) Uani 1 1 d . . . . .
H5A H 0.6002 0.7556 0.3568 0.054 Uiso 1 1 calc R U . . .
H5B H 0.5998 0.5104 0.3097 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.0441(19) . ?
Co1 O5 2.0672(16) 2 ?
Co1 O2 2.0679(15) 3_566 ?
Co1 O2 2.1287(15) 1_565 ?
Co1 O7 2.1484(16) . ?
Co1 O6 2.1523(16) . ?
V1 O3 1.5942(17) . ?
V1 O2 1.7076(15) . ?
V1 O4 1.8048(16) . ?
V1 O1 1.8082(16) . ?
V2 O5 1.6511(16) . ?
V2 O6 1.6735(16) . ?
V2 O1 1.7608(16) . ?
V2 O4 1.7799(16) 1_565 ?
O2 Co1 2.0680(16) 3_566 ?
O2 Co1 2.1287(15) 1_545 ?
O4 V2 1.7799(16) 1_545 ?
O5 Co1 2.0671(16) 2_545 ?
O7 H7A 0.8499 . ?
O7 H7B 0.8499 . ?
N1 C1 1.313(3) . ?
N1 C3 1.385(3) . ?
N2 C1 1.352(3) . ?
N2 C2 1.377(3) . ?
N2 C4 1.420(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.305(4) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C5 H5B 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 Co1 O5 92.49(7) . 2 ?
N1 Co1 O2 97.64(7) . 3_566 ?
O5 Co1 O2 169.85(6) 2 3_566 ?
N1 Co1 O2 177.03(7) . 1_565 ?
O5 Co1 O2 89.00(6) 2 1_565 ?
O2 Co1 O2 80.85(6) 3_566 1_565 ?
N1 Co1 O7 91.71(7) . . ?
O5 Co1 O7 89.54(6) 2 . ?
O2 Co1 O7 89.55(6) 3_566 . ?
O2 Co1 O7 85.73(6) 1_565 . ?
N1 Co1 O6 96.34(7) . . ?
O5 Co1 O6 87.74(6) 2 . ?
O2 Co1 O6 91.73(6) 3_566 . ?
O2 Co1 O6 86.28(6) 1_565 . ?
O7 Co1 O6 171.60(6) . . ?
O3 V1 O2 108.00(8) . . ?
O3 V1 O4 106.58(8) . . ?
O2 V1 O4 108.17(7) . . ?
O3 V1 O1 106.75(8) . . ?
O2 V1 O1 113.34(8) . . ?
O4 V1 O1 113.64(8) . . ?
O5 V2 O6 110.86(8) . . ?
O5 V2 O1 111.66(8) . . ?
O6 V2 O1 108.86(7) . . ?
O5 V2 O4 109.19(8) . 1_565 ?
O6 V2 O4 108.01(7) . 1_565 ?
O1 V2 O4 108.15(8) . 1_565 ?
V2 O1 V1 150.85(10) . . ?
V1 O2 Co1 138.42(8) . 3_566 ?
V1 O2 Co1 118.00(8) . 1_545 ?
Co1 O2 Co1 99.15(6) 3_566 1_545 ?
V2 O4 V1 131.54(9) 1_545 . ?
V2 O5 Co1 140.69(10) . 2_545 ?
V2 O6 Co1 126.37(8) . . ?
Co1 O7 H7A 108.7 . . ?
Co1 O7 H7B 112.4 . . ?
H7A O7 H7B 103.7 . . ?
C1 N1 C3 105.3(2) . . ?
C1 N1 Co1 128.11(17) . . ?
C3 N1 Co1 126.22(17) . . ?
C1 N2 C2 106.7(2) . . ?
C1 N2 C4 124.7(2) . . ?
C2 N2 C4 128.6(2) . . ?
N1 C1 N2 111.6(2) . . ?
N1 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C3 C2 N2 106.5(2) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N1 109.9(2) . . ?
C2 C3 H3 125.1 . . ?
N1 C3 H3 125.1 . . ?
C5 C4 N2 123.9(3) . . ?
C5 C4 H4 118.1 . . ?
N2 C4 H4 118.1 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 V2 O1 V1 100.4(2) . . . . ?
O6 V2 O1 V1 -22.3(2) . . . . ?
O4 V2 O1 V1 -139.45(19) 1_565 . . . ?
O3 V1 O1 V2 135.8(2) . . . . ?
O2 V1 O1 V2 17.0(2) . . . . ?
O4 V1 O1 V2 -107.0(2) . . . . ?
O3 V1 O2 Co1 15.40(16) . . . 3_566 ?
O4 V1 O2 Co1 -99.59(13) . . . 3_566 ?
O1 V1 O2 Co1 133.46(12) . . . 3_566 ?
O3 V1 O2 Co1 165.94(9) . . . 1_545 ?
O4 V1 O2 Co1 50.95(10) . . . 1_545 ?
O1 V1 O2 Co1 -76.00(10) . . . 1_545 ?
O3 V1 O4 V2 -121.25(13) . . . 1_545 ?
O2 V1 O4 V2 -5.33(14) . . . 1_545 ?
O1 V1 O4 V2 121.46(12) . . . 1_545 ?
O6 V2 O5 Co1 154.38(13) . . . 2_545 ?
O1 V2 O5 Co1 32.81(17) . . . 2_545 ?
O4 V2 O5 Co1 -86.74(15) 1_565 . . 2_545 ?
O5 V2 O6 Co1 88.35(11) . . . . ?
O1 V2 O6 Co1 -148.45(9) . . . . ?
O4 V2 O6 Co1 -31.25(12) 1_565 . . . ?
C3 N1 C1 N2 0.1(3) . . . . ?
Co1 N1 C1 N2 173.82(15) . . . . ?
C2 N2 C1 N1 -0.2(3) . . . . ?
C4 N2 C1 N1 -179.9(2) . . . . ?
C1 N2 C2 C3 0.3(3) . . . . ?
C4 N2 C2 C3 179.9(3) . . . . ?
N2 C2 C3 N1 -0.2(3) . . . . ?
C1 N1 C3 C2 0.1(3) . . . . ?
Co1 N1 C3 C2 -173.81(19) . . . . ?
C1 N2 C4 C5 -173.5(3) . . . . ?
C2 N2 C4 C5 6.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665
O7 H7A O6 0.85 2.24 3.038(2) 156.8 3_576
O7 H7B O6 0.85 1.94 2.788(2) 175.6 1_565
C1 H1 O4 0.93 2.63 3.345(3) 134.4 2
C2 H2 O3 0.93 2.51 3.423(3) 165.8 1_665
C3 H3 O7 0.93 2.64 3.104(3) 111.8 .
C5 H5A O3 0.93 2.56 3.476(4) 168.5 1_665

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2021866'
loop_
_audit_author_name
_audit_author_address
'Jikun Li'
;Taishan University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H48 N14 Ni2 O15 V4'
_chemical_formula_sum            'C35 H48 N14 Ni2 O15 V4'
_chemical_formula_weight         1226.05

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.6684(17)
_cell_length_b                   15.0479(19)
_cell_length_c                   15.759(2)
_cell_angle_alpha                68.329(2)
_cell_angle_beta                 66.587(2)
_cell_angle_gamma                73.633(2)
_cell_volume                     2529.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5143
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.79

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.513
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15247
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.472
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9396
_reflns_number_gt                7551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0897P)²+1.1949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9396
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.052
_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
Ni1 Ni 1.0000 0.5000 0.5000 0.02613(17) Uani 1 2 d S . P . .
Ni2 Ni 0.5000 0.5000 0.5000 0.02623(17) Uani 1 2 d S . P . .
Ni3 Ni 1.0000 0.5000 0.0000 0.02742(17) Uani 1 2 d S . P . .
Ni4 Ni 0.5000 1.0000 0.0000 0.03215(18) Uani 1 2 d S . P . .
V1 V 0.76526(5) 0.60498(5) 0.39424(4) 0.02535(16) Uani 1 1 d . . . . .
V2 V 0.76916(6) 0.61469(5) 0.17427(4) 0.02924(17) Uani 1 1 d . . . . .
V3 V 0.73759(6) 0.86309(5) 0.10044(5) 0.03446(19) Uani 1 1 d . . . . .
V4 V 0.63129(6) 0.82966(5) 0.33815(5) 0.03438(18) Uani 1 1 d . . . . .
O1 O 0.8733(2) 0.5598(2) 0.43784(19) 0.0351(6) Uani 1 1 d . . . . .
O2 O 0.6581(2) 0.5426(2) 0.4630(2) 0.0378(7) Uani 1 1 d . . . . .
O3 O 0.8146(3) 0.5962(2) 0.2750(2) 0.0436(7) Uani 1 1 d . . . . .
O4 O 0.7216(3) 0.7278(2) 0.3954(2) 0.0404(7) Uani 1 1 d . . . . .
O5 O 0.6469(3) 0.5752(3) 0.2105(3) 0.0690(11) Uani 1 1 d . . . . .
O6 O 0.8698(3) 0.5557(2) 0.1019(2) 0.0386(7) Uani 1 1 d . . . . .
O7 O 0.7567(5) 0.7381(3) 0.1106(3) 0.0914(17) Uani 1 1 d . . . . .
O8 O 0.6282(3) 0.9216(2) 0.0606(2) 0.0425(7) Uani 1 1 d . . . . .
O9 O 0.8553(3) 0.9054(3) 0.0216(3) 0.0782(13) Uani 1 1 d . . . . .
O10 O 0.7135(3) 0.8784(2) 0.2145(2) 0.0497(8) Uani 1 1 d . . . . .
O11 O 0.5857(4) 0.9117(3) 0.3948(3) 0.0685(11) Uani 1 1 d . . . . .
O12 O 0.5178(3) 0.7919(2) 0.3458(3) 0.0552(9) Uani 1 1 d . . . . .
O13 O 0.4710(2) 0.6067(2) 0.37623(19) 0.0367(6) Uani 1 1 d . . . . .
H13B H 0.4772 0.6644 0.3677 0.044 Uiso 1 1 d R U . . .
H13C H 0.5271 0.5893 0.3304 0.044 Uiso 1 1 d R U . . .
O14 O 0.2854(4) 0.8917(4) 0.4260(4) 0.1104(18) Uani 1 1 d . . . . .
H14A H 0.3075 0.9296 0.4421 0.132 Uiso 1 1 d R U . . .
H14B H 0.3480 0.8574 0.4011 0.132 Uiso 1 1 d R U . . .
O15 O 0.6255(6) 0.0360(5) 0.4684(5) 0.146(3) Uani 1 1 d . . . . .
H15C H 0.6122 0.0832 0.4905 0.175 Uiso 1 1 d R U . . .
H15D H 0.6530 0.0595 0.4068 0.175 Uiso 1 1 d R U . . .
N1 N 0.9913(3) 0.3625(2) 0.5036(2) 0.0348(8) Uani 1 1 d . . . . .
N2 N 1.0305(4) 0.2050(3) 0.5269(3) 0.0499(10) Uani 1 1 d . . . . .
N3 N 1.1289(3) 0.5235(3) 0.3623(2) 0.0361(8) Uani 1 1 d . . . . .
N4 N 1.2949(3) 0.5383(3) 0.2424(3) 0.0420(9) Uani 1 1 d . . . . .
N5 N 0.5798(3) 0.3996(2) 0.4229(2) 0.0353(8) Uani 1 1 d . . . . .
N6 N 0.7094(4) 0.3055(3) 0.3389(3) 0.0485(10) Uani 1 1 d . . . . .
N7 N 0.8912(3) 0.4074(2) 0.0159(2) 0.0354(8) Uani 1 1 d . . . . .
N8 N 0.8290(4) 0.2755(3) 0.0371(3) 0.0451(9) Uani 1 1 d . . . . .
N9 N 1.0602(3) 0.3927(2) 0.1077(2) 0.0375(8) Uani 1 1 d . . . . .
N10 N 1.1187(4) 0.2514(3) 0.1965(4) 0.0684(14) Uani 1 1 d . . . . .
N11 N 0.3807(3) 0.9111(3) 0.1106(3) 0.0399(8) Uani 1 1 d . . . . .
N12 N 0.2191(4) 0.8480(3) 0.1903(3) 0.0505(10) Uani 1 1 d . . . . .
N13 N 0.4597(3) 1.0951(3) 0.0812(3) 0.0426(9) Uani 1 1 d . . . . .
N14 N 0.4310(4) 1.1504(3) 0.2012(3) 0.0578(11) Uani 1 1 d . . . . .
C1 C 1.0695(4) 0.2841(3) 0.5163(3) 0.0424(10) Uani 1 1 d . . . . .
H1 H 1.1424 0.2836 0.5176 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9198(5) 0.2354(4) 0.5209(3) 0.0497(12) Uani 1 1 d . . . . .
H2 H 0.8706 0.1969 0.5255 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8969(4) 0.3310(4) 0.5072(3) 0.0458(11) Uani 1 1 d . . . . .
H3 H 0.8275 0.3705 0.5010 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0938(7) 0.1085(4) 0.5461(5) 0.0757(18) Uani 1 1 d . . . . .
H4 H 1.1700 0.1018 0.5440 0.091 Uiso 1 1 calc R U . . .
C5 C 1.0563(9) 0.0323(5) 0.5653(6) 0.121(3) Uani 1 1 d . . . . .
H5A H 0.9806 0.0354 0.5681 0.146 Uiso 1 1 calc R U . . .
H5B H 1.1040 -0.0273 0.5767 0.146 Uiso 1 1 calc R U . . .
C6 C 1.2419(4) 0.5143(3) 0.3386(3) 0.0420(10) Uani 1 1 d . . . . .
H6 H 1.2810 0.4935 0.3833 0.050 Uiso 1 1 calc R U . . .
C7 C 1.2084(4) 0.5670(5) 0.2023(3) 0.0621(16) Uani 1 1 d . . . . .
H7 H 1.2176 0.5888 0.1367 0.075 Uiso 1 1 calc R U . . .
C8 C 1.1071(4) 0.5576(4) 0.2765(3) 0.0548(13) Uani 1 1 d . . . . .
H8 H 1.0337 0.5721 0.2702 0.066 Uiso 1 1 calc R U . . .
C9 C 1.4153(4) 0.5379(4) 0.1937(4) 0.0570(13) Uani 1 1 d . . . . .
H9 H 1.4632 0.5198 0.2312 0.068 Uiso 1 1 calc R U . . .
C10 C 1.4644(5) 0.5609(6) 0.1007(4) 0.103(3) Uani 1 1 d . . . . .
H10A H 1.4194 0.5794 0.0608 0.124 Uiso 1 1 calc R U . . .
H10B H 1.5447 0.5588 0.0739 0.124 Uiso 1 1 calc R U . . .
C11 C 0.6904(4) 0.3801(3) 0.3728(3) 0.0426(10) Uani 1 1 d . . . . .
H11 H 0.7478 0.4138 0.3623 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6071(5) 0.2755(4) 0.3679(4) 0.0652(16) Uani 1 1 d . . . . .
H12 H 0.5941 0.2240 0.3561 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5259(5) 0.3355(4) 0.4182(4) 0.0595(15) Uani 1 1 d . . . . .
H13A H 0.4464 0.3332 0.4452 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8160(5) 0.2640(5) 0.2867(5) 0.0794(19) Uani 1 1 d . . . . .
H14 H 0.8782 0.2978 0.2617 0.095 Uiso 1 1 calc R U . . .
C15 C 0.8362(7) 0.1812(5) 0.2698(5) 0.090(2) Uani 1 1 d . . . . .
H15A H 0.7763 0.1453 0.2936 0.108 Uiso 1 1 calc R U . . .
H15B H 0.9105 0.1581 0.2340 0.108 Uiso 1 1 calc R U . . .
C16 C 0.9207(4) 0.3228(3) 0.0002(3) 0.0431(10) Uani 1 1 d . . . . .
H16 H 0.9960 0.2982 -0.0325 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7349(4) 0.3357(4) 0.0776(4) 0.0522(12) Uani 1 1 d . . . . .
H17 H 0.6586 0.3237 0.1086 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7748(4) 0.4169(3) 0.0638(4) 0.0463(11) Uani 1 1 d . . . . .
H18 H 0.7294 0.4704 0.0841 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8370(6) 0.1778(4) 0.0406(5) 0.0708(17) Uani 1 1 d . . . . .
H19 H 0.9094 0.1460 0.0110 0.085 Uiso 1 1 calc R U . . .
C20 C 0.7517(8) 0.1316(6) 0.0813(7) 0.123(3) Uani 1 1 d . . . . .
H20A H 0.6782 0.1614 0.1115 0.148 Uiso 1 1 calc R U . . .
H20B H 0.7626 0.0680 0.0810 0.148 Uiso 1 1 calc R U . . .
C21 C 1.1054(4) 0.3033(3) 0.1111(4) 0.0470(11) Uani 1 1 d . . . . .
H21 H 1.1262 0.2781 0.0598 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0814(6) 0.3155(6) 0.2503(4) 0.086(2) Uani 1 1 d . . . . .
H22 H 1.0818 0.3016 0.3128 0.103 Uiso 1 1 calc R U . . .
C23 C 1.0448(5) 0.4012(5) 0.1956(4) 0.0630(15) Uani 1 1 d . . . . .
H23 H 1.0139 0.4576 0.2141 0.076 Uiso 1 1 calc R U . . .
C24 C 1.1619(6) 0.1453(7) 0.2145(7) 0.142(5) Uani 1 1 d D . . . .
H24 H 1.1855 0.1220 0.1617 0.170 Uiso 1 1 calc R U . . .
C25 C 1.1701(9) 0.0866(9) 0.2879(9) 0.205(7) Uani 1 1 d D . . . .
H25A H 1.1479 0.1054 0.3434 0.246 Uiso 1 1 calc R U . . .
H25B H 1.1986 0.0221 0.2897 0.246 Uiso 1 1 calc R U . . .
C26 C 0.2732(4) 0.9192(3) 0.1167(3) 0.0456(11) Uani 1 1 d . . . . .
H26 H 0.2377 0.9682 0.0752 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3007(5) 0.7900(4) 0.2322(4) 0.0587(14) Uani 1 1 d . . . . .
H27 H 0.2902 0.7343 0.2845 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3991(5) 0.8291(4) 0.1830(3) 0.0517(12) Uani 1 1 d . . . . .
H28 H 0.4689 0.8044 0.1959 0.062 Uiso 1 1 calc R U . . .
C29 C 0.1022(6) 0.8336(5) 0.2197(4) 0.0739(18) Uani 1 1 d . . . . .
H29 H 0.0813 0.7768 0.2678 0.089 Uiso 1 1 calc R U . . .
C30 C 0.0243(7) 0.8907(7) 0.1866(6) 0.105(3) Uani 1 1 d . . . . .
H30A H 0.0412 0.9484 0.1384 0.126 Uiso 1 1 calc R U . . .
H30B H -0.0503 0.8752 0.2103 0.126 Uiso 1 1 calc R U . . .
C31 C 0.4589(4) 1.0711(4) 0.1702(4) 0.0472(11) Uani 1 1 d . . . . .
H31 H 0.4752 1.0079 0.2074 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4124(5) 1.2282(4) 0.1274(4) 0.0649(15) Uani 1 1 d . . . . .
H32 H 0.3917 1.2927 0.1271 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4297(5) 1.1936(4) 0.0538(4) 0.0574(13) Uani 1 1 d . . . . .
H33 H 0.4223 1.2311 -0.0060 0.069 Uiso 1 1 calc R U . . .
C34 C 0.4174(6) 1.1467(6) 0.2963(5) 0.0787(18) Uani 1 1 d . . . . .
H34 H 0.4407 1.0873 0.3363 0.094 Uiso 1 1 calc R U . . .
C35 C 0.3747(7) 1.2198(7) 0.3321(6) 0.101(3) Uani 1 1 d . . . . .
H35A H 0.3504 1.2804 0.2945 0.122 Uiso 1 1 calc R U . . .
H35B H 0.3687 1.2114 0.3953 0.122 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.033(2) . ?
Ni1 O1 2.033(2) 2_766 ?
Ni1 N1 2.081(3) 2_766 ?
Ni1 N1 2.081(3) . ?
Ni1 N3 2.108(3) 2_766 ?
Ni1 N3 2.108(3) . ?
Ni2 O2 2.068(3) 2_666 ?
Ni2 O2 2.068(3) . ?
Ni2 N5 2.074(3) . ?
Ni2 N5 2.074(3) 2_666 ?
Ni2 O13 2.107(3) . ?
Ni2 O13 2.107(3) 2_666 ?
Ni3 O6 2.028(3) . ?
Ni3 O6 2.028(3) 2_765 ?
Ni3 N9 2.093(3) . ?
Ni3 N9 2.093(3) 2_765 ?
Ni3 N7 2.111(3) . ?
Ni3 N7 2.111(3) 2_765 ?
Ni4 O8 2.064(3) 2_675 ?
Ni4 O8 2.064(3) . ?
Ni4 N13 2.090(4) 2_675 ?
Ni4 N13 2.090(4) . ?
Ni4 N11 2.107(3) . ?
Ni4 N11 2.107(3) 2_675 ?
V1 O1 1.638(3) . ?
V1 O2 1.643(3) . ?
V1 O3 1.773(3) . ?
V1 O4 1.778(3) . ?
V2 O5 1.626(3) . ?
V2 O6 1.633(3) . ?
V2 O7 1.750(4) . ?
V2 O3 1.800(3) . ?
V3 O9 1.628(4) . ?
V3 O8 1.639(3) . ?
V3 O7 1.781(4) . ?
V3 O10 1.792(3) . ?
V4 O11 1.630(3) . ?
V4 O12 1.636(3) . ?
V4 O10 1.783(3) . ?
V4 O4 1.812(3) . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8500 . ?
O15 H15C 0.8503 . ?
O15 H15D 0.8576 . ?
N1 C1 1.318(6) . ?
N1 C3 1.380(5) . ?
N2 C1 1.343(6) . ?
N2 C2 1.378(7) . ?
N2 C4 1.434(7) . ?
N3 C6 1.307(5) . ?
N3 C8 1.369(5) . ?
N4 C6 1.343(5) . ?
N4 C7 1.368(6) . ?
N4 C9 1.408(6) . ?
N5 C11 1.316(6) . ?
N5 C13 1.365(6) . ?
N6 C11 1.339(6) . ?
N6 C12 1.341(7) . ?
N6 C14 1.383(7) . ?
N7 C16 1.309(5) . ?
N7 C18 1.356(6) . ?
N8 C16 1.348(6) . ?
N8 C17 1.364(6) . ?
N8 C19 1.428(6) . ?
N9 C21 1.295(6) . ?
N9 C23 1.369(6) . ?
N10 C21 1.334(6) . ?
N10 C22 1.379(9) . ?
N10 C24 1.492(11) . ?
N11 C26 1.299(6) . ?
N11 C28 1.373(5) . ?
N12 C26 1.352(6) . ?
N12 C27 1.370(7) . ?
N12 C29 1.420(7) . ?
N13 C31 1.309(6) . ?
N13 C33 1.367(6) . ?
N14 C32 1.356(7) . ?
N14 C31 1.358(6) . ?
N14 C34 1.420(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.337(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.252(9) . ?
C4 H4 0.9300 . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.350(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.295(8) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C10 H10B 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.364(7) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.303(9) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.363(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.266(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.335(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.190(8) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9300 . ?
C25 H25B 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.345(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.259(10) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9300 . ?
C30 H30B 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.357(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.305(10) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9300 . ?
C35 H35B 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
O1 Ni1 O1 180.0 . 2_766 ?
O1 Ni1 N1 89.21(12) . 2_766 ?
O1 Ni1 N1 90.79(12) 2_766 2_766 ?
O1 Ni1 N1 90.79(12) . . ?
O1 Ni1 N1 89.21(12) 2_766 . ?
N1 Ni1 N1 180.0 2_766 . ?
O1 Ni1 N3 89.68(12) . 2_766 ?
O1 Ni1 N3 90.32(12) 2_766 2_766 ?
N1 Ni1 N3 92.64(14) 2_766 2_766 ?
N1 Ni1 N3 87.36(14) . 2_766 ?
O1 Ni1 N3 90.32(12) . . ?
O1 Ni1 N3 89.68(12) 2_766 . ?
N1 Ni1 N3 87.35(14) 2_766 . ?
N1 Ni1 N3 92.64(14) . . ?
N3 Ni1 N3 180.0 2_766 . ?
O2 Ni2 O2 180.00(17) 2_666 . ?
O2 Ni2 N5 89.10(13) 2_666 . ?
O2 Ni2 N5 90.90(13) . . ?
O2 Ni2 N5 90.90(13) 2_666 2_666 ?
O2 Ni2 N5 89.10(13) . 2_666 ?
N5 Ni2 N5 180.0 . 2_666 ?
O2 Ni2 O13 89.94(11) 2_666 . ?
O2 Ni2 O13 90.06(11) . . ?
N5 Ni2 O13 90.67(12) . . ?
N5 Ni2 O13 89.33(12) 2_666 . ?
O2 Ni2 O13 90.06(11) 2_666 2_666 ?
O2 Ni2 O13 89.94(11) . 2_666 ?
N5 Ni2 O13 89.33(12) . 2_666 ?
N5 Ni2 O13 90.67(12) 2_666 2_666 ?
O13 Ni2 O13 180.00(16) . 2_666 ?
O6 Ni3 O6 180.0 . 2_765 ?
O6 Ni3 N9 90.18(13) . . ?
O6 Ni3 N9 89.82(13) 2_765 . ?
O6 Ni3 N9 89.82(13) . 2_765 ?
O6 Ni3 N9 90.18(13) 2_765 2_765 ?
N9 Ni3 N9 180.0 . 2_765 ?
O6 Ni3 N7 89.52(13) . . ?
O6 Ni3 N7 90.48(12) 2_765 . ?
N9 Ni3 N7 89.04(14) . . ?
N9 Ni3 N7 90.96(14) 2_765 . ?
O6 Ni3 N7 90.48(12) . 2_765 ?
O6 Ni3 N7 89.52(13) 2_765 2_765 ?
N9 Ni3 N7 90.96(14) . 2_765 ?
N9 Ni3 N7 89.04(14) 2_765 2_765 ?
N7 Ni3 N7 180.00(19) . 2_765 ?
O8 Ni4 O8 180.00(15) 2_675 . ?
O8 Ni4 N13 88.54(13) 2_675 2_675 ?
O8 Ni4 N13 91.46(13) . 2_675 ?
O8 Ni4 N13 91.46(13) 2_675 . ?
O8 Ni4 N13 88.54(13) . . ?
N13 Ni4 N13 180.0 2_675 . ?
O8 Ni4 N11 89.97(13) 2_675 . ?
O8 Ni4 N11 90.03(13) . . ?
N13 Ni4 N11 87.88(14) 2_675 . ?
N13 Ni4 N11 92.12(14) . . ?
O8 Ni4 N11 90.04(13) 2_675 2_675 ?
O8 Ni4 N11 89.96(13) . 2_675 ?
N13 Ni4 N11 92.12(14) 2_675 2_675 ?
N13 Ni4 N11 87.88(14) . 2_675 ?
N11 Ni4 N11 180.0 . 2_675 ?
O1 V1 O2 108.83(14) . . ?
O1 V1 O3 108.64(14) . . ?
O2 V1 O3 109.96(15) . . ?
O1 V1 O4 107.16(14) . . ?
O2 V1 O4 110.87(15) . . ?
O3 V1 O4 111.27(14) . . ?
O5 V2 O6 109.14(18) . . ?
O5 V2 O7 111.1(3) . . ?
O6 V2 O7 108.11(19) . . ?
O5 V2 O3 111.03(16) . . ?
O6 V2 O3 108.49(15) . . ?
O7 V2 O3 108.94(18) . . ?
O9 V3 O8 108.42(18) . . ?
O9 V3 O7 108.2(3) . . ?
O8 V3 O7 109.2(2) . . ?
O9 V3 O10 109.4(2) . . ?
O8 V3 O10 111.00(16) . . ?
O7 V3 O10 110.60(16) . . ?
O11 V4 O12 108.4(2) . . ?
O11 V4 O10 110.57(18) . . ?
O12 V4 O10 110.24(17) . . ?
O11 V4 O4 109.70(18) . . ?
O12 V4 O4 108.59(15) . . ?
O10 V4 O4 109.31(16) . . ?
V1 O1 Ni1 176.43(18) . . ?
V1 O2 Ni2 155.52(18) . . ?
V1 O3 V2 143.84(19) . . ?
V1 O4 V4 133.05(17) . . ?
V2 O6 Ni3 172.37(18) . . ?
V2 O7 V3 153.2(2) . . ?
V3 O8 Ni4 175.45(19) . . ?
V4 O10 V3 137.19(19) . . ?
Ni2 O13 H13B 117.5 . . ?
Ni2 O13 H13C 102.6 . . ?
H13B O13 H13C 104.8 . . ?
H14A O14 H14B 104.5 . . ?
H15C O15 H15D 105.0 . . ?
C1 N1 C3 105.3(4) . . ?
C1 N1 Ni1 126.7(3) . . ?
C3 N1 Ni1 127.4(3) . . ?
C1 N2 C2 106.8(4) . . ?
C1 N2 C4 124.4(5) . . ?
C2 N2 C4 128.7(5) . . ?
C6 N3 C8 105.4(4) . . ?
C6 N3 Ni1 129.8(3) . . ?
C8 N3 Ni1 124.8(3) . . ?
C6 N4 C7 106.2(4) . . ?
C6 N4 C9 126.2(4) . . ?
C7 N4 C9 127.5(4) . . ?
C11 N5 C13 105.4(4) . . ?
C11 N5 Ni2 129.0(3) . . ?
C13 N5 Ni2 125.5(3) . . ?
C11 N6 C12 107.8(4) . . ?
C11 N6 C14 126.3(5) . . ?
C12 N6 C14 125.9(5) . . ?
C16 N7 C18 105.9(4) . . ?
C16 N7 Ni3 128.7(3) . . ?
C18 N7 Ni3 124.2(3) . . ?
C16 N8 C17 106.2(4) . . ?
C16 N8 C19 124.5(5) . . ?
C17 N8 C19 129.0(4) . . ?
C21 N9 C23 106.1(4) . . ?
C21 N9 Ni3 128.2(3) . . ?
C23 N9 Ni3 125.2(3) . . ?
C21 N10 C22 105.7(5) . . ?
C21 N10 C24 118.9(7) . . ?
C22 N10 C24 135.3(6) . . ?
C26 N11 C28 105.5(4) . . ?
C26 N11 Ni4 124.6(3) . . ?
C28 N11 Ni4 129.5(3) . . ?
C26 N12 C27 106.0(4) . . ?
C26 N12 C29 128.3(5) . . ?
C27 N12 C29 125.7(5) . . ?
C31 N13 C33 105.8(4) . . ?
C31 N13 Ni4 126.1(3) . . ?
C33 N13 Ni4 128.1(3) . . ?
C32 N14 C31 106.8(5) . . ?
C32 N14 C34 129.0(5) . . ?
C31 N14 C34 124.1(5) . . ?
N1 C1 N2 111.5(4) . . ?
N1 C1 H1 124.3 . . ?
N2 C1 H1 124.3 . . ?
C3 C2 N2 106.5(4) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 110.0(4) . . ?
C2 C3 H3 125.0 . . ?
N1 C3 H3 125.0 . . ?
C5 C4 N2 126.2(8) . . ?
C5 C4 H4 116.9 . . ?
N2 C4 H4 116.9 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
N3 C6 N4 112.2(4) . . ?
N3 C6 H6 123.9 . . ?
N4 C6 H6 123.9 . . ?
C8 C7 N4 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
N4 C7 H7 126.7 . . ?
C7 C8 N3 109.6(4) . . ?
C7 C8 H8 125.2 . . ?
N3 C8 H8 125.2 . . ?
C10 C9 N4 125.0(5) . . ?
C10 C9 H9 117.5 . . ?
N4 C9 H9 117.5 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
N5 C11 N6 111.2(4) . . ?
N5 C11 H11 124.4 . . ?
N6 C11 H11 124.4 . . ?
N6 C12 C13 106.3(4) . . ?
N6 C12 H12 126.9 . . ?
C13 C12 H12 126.9 . . ?
C12 C13 N5 109.2(5) . . ?
C12 C13 H13A 125.4 . . ?
N5 C13 H13A 125.4 . . ?
C15 C14 N6 125.1(6) . . ?
C15 C14 H14 117.4 . . ?
N6 C14 H14 117.4 . . ?
C14 C15 H15A 120.0 . . ?
C14 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
N7 C16 N8 112.0(4) . . ?
N7 C16 H16 124.0 . . ?
N8 C16 H16 124.0 . . ?
C18 C17 N8 106.6(4) . . ?
C18 C17 H17 126.7 . . ?
N8 C17 H17 126.7 . . ?
N7 C18 C17 109.4(4) . . ?
N7 C18 H18 125.3 . . ?
C17 C18 H18 125.3 . . ?
C20 C19 N8 124.2(7) . . ?
C20 C19 H19 117.9 . . ?
N8 C19 H19 117.9 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
N9 C21 N10 112.2(5) . . ?
N9 C21 H21 123.9 . . ?
N10 C21 H21 123.9 . . ?
C23 C22 N10 106.9(5) . . ?
C23 C22 H22 126.6 . . ?
N10 C22 H22 126.6 . . ?
C22 C23 N9 109.0(5) . . ?
C22 C23 H23 125.5 . . ?
N9 C23 H23 125.5 . . ?
C25 C24 N10 128.3(14) . . ?
C25 C24 H24 115.8 . . ?
N10 C24 H24 115.8 . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
N11 C26 N12 112.1(4) . . ?
N11 C26 H26 123.9 . . ?
N12 C26 H26 123.9 . . ?
C28 C27 N12 106.7(4) . . ?
C28 C27 H27 126.7 . . ?
N12 C27 H27 126.7 . . ?
C27 C28 N11 109.6(4) . . ?
C27 C28 H28 125.2 . . ?
N11 C28 H28 125.2 . . ?
C30 C29 N12 126.0(7) . . ?
C30 C29 H29 117.0 . . ?
N12 C29 H29 117.0 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
N13 C31 N14 111.2(4) . . ?
N13 C31 H31 124.4 . . ?
N14 C31 H31 124.4 . . ?
N14 C32 C33 106.6(5) . . ?
N14 C32 H32 126.7 . . ?
C33 C32 H32 126.7 . . ?
C32 C33 N13 109.6(5) . . ?
C32 C33 H33 125.2 . . ?
N13 C33 H33 125.2 . . ?
C35 C34 N14 125.2(7) . . ?
C35 C34 H34 117.4 . . ?
N14 C34 H34 117.4 . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 V1 O2 Ni2 -170.2(4) . . . . ?
O3 V1 O2 Ni2 -51.3(5) . . . . ?
O4 V1 O2 Ni2 72.2(5) . . . . ?
O1 V1 O3 V2 174.3(3) . . . . ?
O2 V1 O3 V2 55.3(4) . . . . ?
O4 V1 O3 V2 -67.9(4) . . . . ?
O5 V2 O3 V1 -43.0(4) . . . . ?
O6 V2 O3 V1 -162.9(3) . . . . ?
O7 V2 O3 V1 79.7(4) . . . . ?
O1 V1 O4 V4 165.5(2) . . . . ?
O2 V1 O4 V4 -75.8(3) . . . . ?
O3 V1 O4 V4 46.9(3) . . . . ?
O11 V4 O4 V1 160.0(3) . . . . ?
O12 V4 O4 V1 41.7(3) . . . . ?
O10 V4 O4 V1 -78.6(3) . . . . ?
O5 V2 O7 V3 99.9(8) . . . . ?
O6 V2 O7 V3 -140.4(8) . . . . ?
O3 V2 O7 V3 -22.7(9) . . . . ?
O9 V3 O7 V2 116.6(8) . . . . ?
O8 V3 O7 V2 -125.6(8) . . . . ?
O10 V3 O7 V2 -3.2(9) . . . . ?
O11 V4 O10 V3 -146.2(3) . . . . ?
O12 V4 O10 V3 -26.4(4) . . . . ?
O4 V4 O10 V3 92.9(3) . . . . ?
O9 V3 O10 V4 -161.6(3) . . . . ?
O8 V3 O10 V4 78.8(3) . . . . ?
O7 V3 O10 V4 -42.6(4) . . . . ?
C3 N1 C1 N2 0.4(5) . . . . ?
Ni1 N1 C1 N2 172.2(3) . . . . ?
C2 N2 C1 N1 -0.2(5) . . . . ?
C4 N2 C1 N1 -177.1(4) . . . . ?
C1 N2 C2 C3 -0.2(5) . . . . ?
C4 N2 C2 C3 176.6(5) . . . . ?
N2 C2 C3 N1 0.4(5) . . . . ?
C1 N1 C3 C2 -0.5(5) . . . . ?
Ni1 N1 C3 C2 -172.2(3) . . . . ?
C1 N2 C4 C5 172.9(7) . . . . ?
C2 N2 C4 C5 -3.3(11) . . . . ?
C8 N3 C6 N4 -1.4(6) . . . . ?
Ni1 N3 C6 N4 -178.5(3) . . . . ?
C7 N4 C6 N3 1.5(6) . . . . ?
C9 N4 C6 N3 178.8(5) . . . . ?
C6 N4 C7 C8 -0.9(6) . . . . ?
C9 N4 C7 C8 -178.2(5) . . . . ?
N4 C7 C8 N3 0.0(7) . . . . ?
C6 N3 C8 C7 0.8(6) . . . . ?
Ni1 N3 C8 C7 178.1(4) . . . . ?
C6 N4 C9 C10 179.5(7) . . . . ?
C7 N4 C9 C10 -3.7(10) . . . . ?
C13 N5 C11 N6 -1.6(5) . . . . ?
Ni2 N5 C11 N6 175.5(3) . . . . ?
C12 N6 C11 N5 0.1(6) . . . . ?
C14 N6 C11 N5 -177.4(5) . . . . ?
C11 N6 C12 C13 1.3(6) . . . . ?
C14 N6 C12 C13 178.9(6) . . . . ?
N6 C12 C13 N5 -2.3(7) . . . . ?
C11 N5 C13 C12 2.4(6) . . . . ?
Ni2 N5 C13 C12 -174.8(4) . . . . ?
C11 N6 C14 C15 166.6(7) . . . . ?
C12 N6 C14 C15 -10.6(11) . . . . ?
C18 N7 C16 N8 -1.0(5) . . . . ?
Ni3 N7 C16 N8 166.8(3) . . . . ?
C17 N8 C16 N7 0.9(5) . . . . ?
C19 N8 C16 N7 -172.8(5) . . . . ?
C16 N8 C17 C18 -0.5(5) . . . . ?
C19 N8 C17 C18 172.8(5) . . . . ?
C16 N7 C18 C17 0.6(5) . . . . ?
Ni3 N7 C18 C17 -167.8(3) . . . . ?
N8 C17 C18 N7 -0.1(6) . . . . ?
C16 N8 C19 C20 174.9(7) . . . . ?
C17 N8 C19 C20 2.8(11) . . . . ?
C23 N9 C21 N10 1.3(6) . . . . ?
Ni3 N9 C21 N10 -170.9(3) . . . . ?
C22 N10 C21 N9 -2.0(6) . . . . ?
C24 N10 C21 N9 175.7(5) . . . . ?
C21 N10 C22 C23 1.8(7) . . . . ?
C24 N10 C22 C23 -175.4(6) . . . . ?
N10 C22 C23 N9 -1.1(7) . . . . ?
C21 N9 C23 C22 -0.1(6) . . . . ?
Ni3 N9 C23 C22 172.4(4) . . . . ?
C21 N10 C24 C25 -173.3(9) . . . . ?
C22 N10 C24 C25 3.6(14) . . . . ?
C28 N11 C26 N12 1.2(6) . . . . ?
Ni4 N11 C26 N12 175.0(3) . . . . ?
C27 N12 C26 N11 -1.2(6) . . . . ?
C29 N12 C26 N11 179.4(5) . . . . ?
C26 N12 C27 C28 0.6(6) . . . . ?
C29 N12 C27 C28 -179.9(5) . . . . ?
N12 C27 C28 N11 0.0(6) . . . . ?
C26 N11 C28 C27 -0.7(6) . . . . ?
Ni4 N11 C28 C27 -174.1(4) . . . . ?
C26 N12 C29 C30 -6.7(11) . . . . ?
C27 N12 C29 C30 174.0(8) . . . . ?
C33 N13 C31 N14 -0.9(5) . . . . ?
Ni4 N13 C31 N14 178.9(3) . . . . ?
C32 N14 C31 N13 0.6(6) . . . . ?
C34 N14 C31 N13 176.6(5) . . . . ?
C31 N14 C32 C33 -0.1(6) . . . . ?
C34 N14 C32 C33 -175.8(6) . . . . ?
N14 C32 C33 N13 -0.4(6) . . . . ?
C31 N13 C33 C32 0.8(6) . . . . ?
Ni4 N13 C33 C32 -179.0(4) . . . . ?
C32 N14 C34 C35 5.4(11) . . . . ?
C31 N14 C34 C35 -169.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .
O13 H13B O12 0.85 2.00 2.840(4) 171.0 .
O13 H13C O5 0.85 1.94 2.776(4) 168.7 .
O14 H14A O15 0.85 2.17 2.957(8) 153.9 2_666
O14 H14B O12 0.85 2.08 2.912(6) 167.7 .
O15 H15C O14 0.85 2.36 2.957(8) 128.0 2_666
C1 H1 O4 0.93 2.53 3.384(5) 152.3 2_766
C2 H2 O14 0.93 2.41 3.318(7) 165.6 2_666
C6 H6 O2 0.93 2.65 3.560(5) 165.1 2_766
C8 H8 O1 0.93 2.59 3.044(6) 110.3 .
C9 H9 O5 0.93 2.55 3.262(6) 133.6 1_655
C13 H13A O2 0.93 2.53 2.993(6) 110.8 2_666
C13 H13A O4 0.93 2.61 3.415(6) 144.6 2_666
C21 H21 O7 0.93 2.57 3.433(7) 155.2 2_765
C26 H26 O8 0.93 2.51 3.012(5) 114.3 2_675
C26 H26 O9 0.93 2.31 3.243(6) 176.9 2_675
C28 H28 O12 0.93 2.60 3.270(6) 129.3 .

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.107

