#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180172 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/68/7106849.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106849
loop_
_publ_author_name
'Stanislav Groysman'
'Dino Villagran'
'Danna Freedman'
'Daniel G. Nocera'
_publ_section_title
;
 Dinitrogen binding at vanadium in a tris(alkoxide) ligand environment
;
_journal_name_full               Chem.Commun.
_journal_page_first              10242
_journal_paper_doi               10.1039/c1cc13645c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C46 H80 N2 O3 V'
_chemical_formula_sum            'C46 H80 N2 O3 V'
_chemical_formula_weight         760.06
_chemical_melting_point          ?
_chemical_name_common            '[V(OR)3N](TBA)'
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 89.9820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8888(8)
_cell_length_b                   15.7816(10)
_cell_length_c                   24.2559(16)
_cell_measurement_temperature    100(2)
_cell_volume                     4933.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63464
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         15515
_refine_ls_number_restraints     1886
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1080
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1065P)²+24.8610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2664
_refine_ls_wR_factor_ref         0.2836
_reflns_number_gt                12086
_reflns_number_total             15515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13645c.txt
_cod_data_source_block           10252_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7106849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.2536(5) 0.9364(4) 0.0402(3) 0.0279(15) Uani 1 1 d U . .
O6 O 0.1439(4) 0.9511(4) 0.1397(2) 0.0324(14) Uani 1 1 d U . .
O5 O 0.3730(4) 0.9632(4) 0.1361(2) 0.0270(12) Uani 1 1 d U . .
O4 O 0.2680(4) 0.8012(3) 0.1144(2) 0.0305(13) Uani 1 1 d U . .
V1 V 0.25869(9) 0.57790(7) 0.39502(5) 0.0223(3) Uani 1 1 d U . .
O1 O 0.2659(4) 0.6926(4) 0.3867(2) 0.0276(12) Uani 1 1 d U . .
O3 O 0.1443(4) 0.5394(4) 0.3600(2) 0.0293(13) Uani 1 1 d U . .
O2 O 0.3729(4) 0.5287(3) 0.3629(2) 0.0269(12) Uani 1 1 d U . .
C115 C 0.0361(7) 0.5104(6) 0.3640(4) 0.0387(18) Uani 1 1 d U . .
C118 C 0.2930(7) 0.7704(5) 0.4090(3) 0.0345(17) Uani 1 1 d U . .
C112 C 0.4463(7) 0.4642(5) 0.3671(3) 0.0344(17) Uani 1 1 d U . .
V2 V 0.25809(9) 0.91430(7) 0.10488(5) 0.0209(3) Uani 1 1 d U . .
C47 C 0.2941(7) 0.7196(5) 0.0904(4) 0.0332(17) Uani 1 1 d U . .
C66 C 0.3968(10) 1.1056(7) 0.1029(4) 0.061(3) Uani 1 1 d U . .
H66A H 0.3651 1.0859 0.0685 0.092 Uiso 1 1 calc R . .
H66B H 0.4515 1.1467 0.0946 0.092 Uiso 1 1 calc R . .
H66C H 0.3437 1.1324 0.1260 0.092 Uiso 1 1 calc R . .
C60 C 0.5752(7) 0.9056(9) 0.1150(5) 0.070(3) Uani 1 1 d U . .
H60A H 0.5138 0.8719 0.1244 0.105 Uiso 1 1 calc R . .
H60B H 0.6211 0.9091 0.1471 0.105 Uiso 1 1 calc R . .
H60C H 0.6121 0.8786 0.0844 0.105 Uiso 1 1 calc R . .
C62 C 0.4665(8) 1.0594(6) 0.1957(4) 0.044(2) Uani 1 1 d U . .
C58 C 0.4425(7) 1.0318(6) 0.1330(3) 0.0372(18) Uani 1 1 d U . .
C65 C 0.5308(8) 0.9935(7) 0.2289(4) 0.050(2) Uani 1 1 d U . .
H65A H 0.5349 1.0111 0.2675 0.074 Uiso 1 1 calc R . .
H65B H 0.6010 0.9898 0.2134 0.074 Uiso 1 1 calc R . .
H65C H 0.4972 0.9379 0.2265 0.074 Uiso 1 1 calc R . .
C69 C -0.0186(9) 0.9466(7) 0.1914(5) 0.062(3) Uani 1 1 d U . .
C48 C 0.1977(8) 0.6843(6) 0.0604(5) 0.057(2) Uani 1 1 d U . .
C64 C 0.5198(10) 1.1460(7) 0.2002(4) 0.070(3) Uani 1 1 d U . .
H64A H 0.4874 1.1856 0.1743 0.105 Uiso 1 1 calc R . .
H64B H 0.5936 1.1400 0.1913 0.105 Uiso 1 1 calc R . .
H64C H 0.5124 1.1676 0.2379 0.105 Uiso 1 1 calc R . .
C53 C 0.3412(10) 0.6673(6) 0.1424(4) 0.056(2) Uani 1 1 d U . .
C73 C 0.0381(8) 1.0747(7) 0.1223(4) 0.055(2) Uani 1 1 d U . .
C56 C 0.2564(13) 0.6412(7) 0.1861(5) 0.087(4) Uani 1 1 d U . .
H56A H 0.2735 0.5855 0.2014 0.131 Uiso 1 1 calc R . .
H56B H 0.1883 0.6388 0.1683 0.131 Uiso 1 1 calc R . .
H56C H 0.2548 0.6833 0.2158 0.131 Uiso 1 1 calc R . .
C51 C 0.2069(10) 0.5879(7) 0.0442(6) 0.078(4) Uani 1 1 d U . .
H51A H 0.2029 0.5529 0.0775 0.117 Uiso 1 1 calc R . .
H51B H 0.2736 0.5780 0.0257 0.117 Uiso 1 1 calc R . .
H51C H 0.1502 0.5728 0.0191 0.117 Uiso 1 1 calc R . .
C68 C -0.0116(7) 0.9311(8) 0.0860(4) 0.058(3) Uani 1 1 d U . .
H68A H 0.0337 0.9379 0.0538 0.087 Uiso 1 1 calc R . .
H68B H -0.0805 0.9539 0.0775 0.087 Uiso 1 1 calc R . .
H68C H -0.0175 0.8708 0.0951 0.087 Uiso 1 1 calc R . .
C110 C 0.0713(9) 1.0924(7) 0.0614(5) 0.061(3) Uani 1 1 d U . .
H76A H 0.1372 1.0637 0.0537 0.091 Uiso 1 1 calc R . .
H76B H 0.0797 1.1535 0.0559 0.091 Uiso 1 1 calc R . .
H76C H 0.0178 1.0710 0.0363 0.091 Uiso 1 1 calc R . .
C71 C -0.1302(9) 0.9549(8) 0.1932(6) 0.080(4) Uani 1 1 d U . .
H71A H -0.1598 0.9361 0.1580 0.121 Uiso 1 1 calc R . .
H71B H -0.1487 1.0143 0.1996 0.121 Uiso 1 1 calc R . .
H71C H -0.1579 0.9199 0.2232 0.121 Uiso 1 1 calc R . .
C70 C 0.0127(8) 0.8528(8) 0.2007(5) 0.068(3) Uani 1 1 d U . .
H70A H -0.0104 0.8345 0.2373 0.102 Uiso 1 1 calc R . .
H70B H 0.0883 0.8474 0.1982 0.102 Uiso 1 1 calc R . .
H70C H -0.0199 0.8172 0.1725 0.102 Uiso 1 1 calc R . .
C75 C -0.0763(9) 1.1153(8) 0.1257(5) 0.074(4) Uani 1 1 d U . .
H75A H -0.1213 1.0881 0.0984 0.111 Uiso 1 1 calc R . .
H75B H -0.0724 1.1762 0.1181 0.111 Uiso 1 1 calc R . .
H75C H -0.1049 1.1063 0.1627 0.111 Uiso 1 1 calc R . .
C55 C 0.4164(9) 0.7255(7) 0.1727(4) 0.064(3) Uani 1 1 d U . .
H55A H 0.4565 0.6925 0.1994 0.096 Uiso 1 1 calc R . .
H55B H 0.3773 0.7698 0.1920 0.096 Uiso 1 1 calc R . .
H55C H 0.4637 0.7519 0.1460 0.096 Uiso 1 1 calc R . .
C57 C 0.5412(8) 0.9957(9) 0.0979(4) 0.061(3) Uani 1 1 d U . .
C67 C 0.0340(6) 0.9784(6) 0.1346(4) 0.0383(19) Uani 1 1 d U . .
C74 C 0.1124(11) 1.1256(7) 0.1587(6) 0.078(3) Uani 1 1 d U . .
H74A H 0.0890 1.1229 0.1971 0.116 Uiso 1 1 calc R . .
H74B H 0.1135 1.1847 0.1464 0.116 Uiso 1 1 calc R . .
H74C H 0.1824 1.1016 0.1559 0.116 Uiso 1 1 calc R . .
C63 C 0.3651(8) 1.0647(7) 0.2269(4) 0.054(2) Uani 1 1 d U . .
H63A H 0.3310 1.0092 0.2265 0.082 Uiso 1 1 calc R . .
H63B H 0.3199 1.1067 0.2094 0.082 Uiso 1 1 calc R . .
H63C H 0.3787 1.0815 0.2651 0.082 Uiso 1 1 calc R . .
C54 C 0.3969(12) 0.5868(8) 0.1239(5) 0.084(4) Uani 1 1 d U . .
H54A H 0.4465 0.6007 0.0946 0.126 Uiso 1 1 calc R . .
H54B H 0.3460 0.5460 0.1099 0.126 Uiso 1 1 calc R . .
H54C H 0.4341 0.5620 0.1552 0.126 Uiso 1 1 calc R . .
C59 C 0.5093(9) 0.9928(10) 0.0369(4) 0.084(4) Uani 1 1 d U . .
H59A H 0.5140 1.0498 0.0211 0.126 Uiso 1 1 calc R . .
H59B H 0.4378 0.9722 0.0339 0.126 Uiso 1 1 calc R . .
H59C H 0.5558 0.9545 0.0169 0.126 Uiso 1 1 calc R . .
C52 C 0.3819(7) 0.7359(6) 0.0481(4) 0.042(2) Uani 1 1 d U . .
H52A H 0.3640 0.7851 0.0253 0.063 Uiso 1 1 calc R . .
H52B H 0.3902 0.6860 0.0245 0.063 Uiso 1 1 calc R . .
H52C H 0.4469 0.7470 0.0677 0.063 Uiso 1 1 calc R . .
C114 C 0.4693(8) 0.4351(5) 0.3036(3) 0.040(2) Uani 1 1 d U . .
C116 C 0.0399(8) 0.4131(7) 0.3765(4) 0.055(2) Uani 1 1 d U . .
C32 C 0.3642(8) 0.4272(7) 0.2736(4) 0.054(2) Uani 1 1 d U . .
H32A H 0.3749 0.4009 0.2375 0.081 Uiso 1 1 calc R . .
H32B H 0.3340 0.4837 0.2687 0.081 Uiso 1 1 calc R . .
H32C H 0.3170 0.3921 0.2956 0.081 Uiso 1 1 calc R . .
C117 C -0.0133(7) 0.5449(7) 0.3084(4) 0.051(2) Uani 1 1 d U . .
C30 C 0.5321(8) 0.5003(7) 0.2730(4) 0.048(2) Uani 1 1 d U . .
H30A H 0.6051 0.4955 0.2837 0.071 Uiso 1 1 calc R . .
H30B H 0.5065 0.5571 0.2821 0.071 Uiso 1 1 calc R . .
H30C H 0.5254 0.4907 0.2332 0.071 Uiso 1 1 calc R . .
C35 C 0.5730(7) 0.5865(9) 0.3859(5) 0.068(3) Uani 1 1 d U . .
H35A H 0.5103 0.6215 0.3834 0.101 Uiso 1 1 calc R . .
H35B H 0.6075 0.5850 0.3499 0.101 Uiso 1 1 calc R . .
H35C H 0.6201 0.6107 0.4134 0.101 Uiso 1 1 calc R . .
C40 C 0.0126(9) 0.6383(8) 0.2991(5) 0.074(3) Uani 1 1 d U . .
H40A H 0.0073 0.6514 0.2597 0.110 Uiso 1 1 calc R . .
H40B H 0.0834 0.6497 0.3118 0.110 Uiso 1 1 calc R . .
H40C H -0.0363 0.6737 0.3197 0.110 Uiso 1 1 calc R . .
C44 C 0.0764(9) 0.4007(8) 0.4380(5) 0.067(3) Uani 1 1 d U . .
H44A H 0.0925 0.3408 0.4444 0.101 Uiso 1 1 calc R . .
H44B H 0.0210 0.4185 0.4631 0.101 Uiso 1 1 calc R . .
H44C H 0.1385 0.4349 0.4447 0.101 Uiso 1 1 calc R . .
C113 C 0.5442(8) 0.4998(8) 0.4024(4) 0.057(2) Uani 1 1 d U . .
N1 N 0.2541(5) 0.5523(4) 0.4582(3) 0.0280(15) Uani 1 1 d U . .
C120 C 0.3352(10) 0.8274(6) 0.3588(4) 0.058(3) Uani 1 1 d U . .
C119 C 0.1977(9) 0.8095(7) 0.4412(5) 0.062(3) Uani 1 1 d U . .
C28 C 0.3951(10) 0.3880(6) 0.3979(4) 0.063(3) Uani 1 1 d U . .
H28A H 0.3594 0.4087 0.4309 0.095 Uiso 1 1 calc R . .
H28B H 0.4488 0.3473 0.4086 0.095 Uiso 1 1 calc R . .
H28C H 0.3450 0.3603 0.3735 0.095 Uiso 1 1 calc R . .
C72 C 0.0222(12) 0.9967(10) 0.2419(5) 0.087(4) Uani 1 1 d U . .
H72A H -0.0095 1.0531 0.2425 0.130 Uiso 1 1 calc R . .
H72B H 0.0978 1.0023 0.2393 0.130 Uiso 1 1 calc R . .
H72C H 0.0042 0.9663 0.2758 0.130 Uiso 1 1 calc R . .
C38 C -0.0136(6) 0.5576(7) 0.4124(4) 0.049(2) Uani 1 1 d U . .
H38A H 0.0389 0.5683 0.4408 0.073 Uiso 1 1 calc R . .
H38B H -0.0695 0.5230 0.4280 0.073 Uiso 1 1 calc R . .
H38C H -0.0421 0.6116 0.3994 0.073 Uiso 1 1 calc R . .
C50 C 0.0991(9) 0.6932(8) 0.0962(7) 0.089(4) Uani 1 1 d U . .
H50A H 0.0410 0.7114 0.0730 0.134 Uiso 1 1 calc R . .
H50B H 0.1112 0.7355 0.1251 0.134 Uiso 1 1 calc R . .
H50C H 0.0827 0.6385 0.1132 0.134 Uiso 1 1 calc R . .
C34 C 0.5111(9) 0.5009(9) 0.4635(4) 0.071(3) Uani 1 1 d U . .
H34A H 0.5664 0.5261 0.4859 0.106 Uiso 1 1 calc R . .
H34B H 0.4981 0.4428 0.4760 0.106 Uiso 1 1 calc R . .
H34C H 0.4476 0.5345 0.4676 0.106 Uiso 1 1 calc R . .
C49 C 0.1820(9) 0.7325(7) 0.0053(5) 0.068(3) Uani 1 1 d U . .
H49A H 0.1117 0.7221 -0.0085 0.102 Uiso 1 1 calc R . .
H49B H 0.2327 0.7124 -0.0219 0.102 Uiso 1 1 calc R . .
H49C H 0.1917 0.7933 0.0114 0.102 Uiso 1 1 calc R . .
C26 C 0.1827(10) 0.7591(8) 0.4950(5) 0.074(3) Uani 1 1 d U . .
H26A H 0.1854 0.6983 0.4869 0.110 Uiso 1 1 calc R . .
H26B H 0.1152 0.7732 0.5112 0.110 Uiso 1 1 calc R . .
H26C H 0.2380 0.7738 0.5210 0.110 Uiso 1 1 calc R . .
C31 C 0.5187(10) 0.3467(6) 0.2997(4) 0.063(3) Uani 1 1 d U . .
H31A H 0.5360 0.3345 0.2612 0.095 Uiso 1 1 calc R . .
H31B H 0.4697 0.3042 0.3134 0.095 Uiso 1 1 calc R . .
H31C H 0.5820 0.3452 0.3221 0.095 Uiso 1 1 calc R . .
C20 C 0.3961(10) 0.9067(7) 0.3769(5) 0.073(3) Uani 1 1 d U . .
H20A H 0.4637 0.9074 0.3584 0.110 Uiso 1 1 calc R . .
H20B H 0.4063 0.9053 0.4169 0.110 Uiso 1 1 calc R . .
H20C H 0.3569 0.9576 0.3668 0.110 Uiso 1 1 calc R . .
C36 C 0.6411(10) 0.4389(11) 0.3988(5) 0.093(5) Uani 1 1 d U . .
H36A H 0.6917 0.4546 0.4272 0.140 Uiso 1 1 calc R . .
H36B H 0.6732 0.4439 0.3623 0.140 Uiso 1 1 calc R . .
H36C H 0.6187 0.3802 0.4047 0.140 Uiso 1 1 calc R . .
C61 C 0.6394(9) 1.0536(11) 0.1004(5) 0.098(5) Uani 1 1 d U . .
H61A H 0.6923 1.0318 0.0751 0.146 Uiso 1 1 calc R . .
H61B H 0.6670 1.0540 0.1381 0.146 Uiso 1 1 calc R . .
H61C H 0.6205 1.1115 0.0896 0.146 Uiso 1 1 calc R . .
C46 C -0.0706(10) 0.3722(8) 0.3734(5) 0.085(4) Uani 1 1 d U . .
H46A H -0.0782 0.3422 0.3383 0.128 Uiso 1 1 calc R . .
H46B H -0.1234 0.4167 0.3760 0.128 Uiso 1 1 calc R . .
H46C H -0.0793 0.3322 0.4039 0.128 Uiso 1 1 calc R . .
C21 C 0.2479(14) 0.8534(10) 0.3195(6) 0.114(5) Uani 1 1 d U . .
H21A H 0.2059 0.8980 0.3366 0.171 Uiso 1 1 calc R . .
H21B H 0.2040 0.8041 0.3116 0.171 Uiso 1 1 calc R . .
H21C H 0.2779 0.8746 0.2850 0.171 Uiso 1 1 calc R . .
C42 C 0.0254(11) 0.4951(9) 0.2590(5) 0.083(4) Uani 1 1 d U . .
H42A H 0.0090 0.5260 0.2251 0.125 Uiso 1 1 calc R . .
H42B H -0.0084 0.4395 0.2583 0.125 Uiso 1 1 calc R . .
H42C H 0.1007 0.4875 0.2619 0.125 Uiso 1 1 calc R . .
C18 C 0.3810(7) 0.7577(6) 0.4506(3) 0.038(2) Uani 1 1 d U . .
H18A H 0.3670 0.7072 0.4729 0.057 Uiso 1 1 calc R . .
H18B H 0.3856 0.8074 0.4747 0.057 Uiso 1 1 calc R . .
H18C H 0.4467 0.7504 0.4308 0.057 Uiso 1 1 calc R . .
C25 C 0.0932(10) 0.7953(10) 0.4076(8) 0.110(5) Uani 1 1 d U . .
H25A H 0.0844 0.7348 0.3999 0.164 Uiso 1 1 calc R . .
H25B H 0.0967 0.8267 0.3728 0.164 Uiso 1 1 calc R . .
H25C H 0.0343 0.8158 0.4294 0.164 Uiso 1 1 calc R . .
C22 C 0.4156(10) 0.7706(8) 0.3267(4) 0.073(3) Uani 1 1 d U . .
H22A H 0.4255 0.7932 0.2895 0.110 Uiso 1 1 calc R . .
H22B H 0.3892 0.7125 0.3244 0.110 Uiso 1 1 calc R . .
H22C H 0.4820 0.7708 0.3464 0.110 Uiso 1 1 calc R . .
C45 C 0.1191(11) 0.3646(8) 0.3423(5) 0.076(3) Uani 1 1 d U . .
H45A H 0.1831 0.3979 0.3395 0.114 Uiso 1 1 calc R . .
H45B H 0.0911 0.3545 0.3053 0.114 Uiso 1 1 calc R . .
H45C H 0.1341 0.3102 0.3601 0.114 Uiso 1 1 calc R . .
N7 N 0.2571(8) 0.4541(8) 0.6126(5) 0.081(3) Uani 1 1 d DU . .
C24 C 0.2063(9) 0.9027(7) 0.4575(6) 0.072(3) Uani 1 1 d U . .
H24A H 0.1653 0.9129 0.4909 0.108 Uiso 1 1 calc R . .
H24B H 0.1799 0.9381 0.4274 0.108 Uiso 1 1 calc R . .
H24C H 0.2791 0.9168 0.4646 0.108 Uiso 1 1 calc R . .
C41 C -0.1334(8) 0.5393(8) 0.3081(6) 0.083(4) Uani 1 1 d U . .
H41A H -0.1615 0.5736 0.3382 0.124 Uiso 1 1 calc R . .
H41B H -0.1546 0.4801 0.3130 0.124 Uiso 1 1 calc R . .
H41C H -0.1599 0.5605 0.2728 0.124 Uiso 1 1 calc R . .
C1 C 0.2404(10) 0.8975(7) 0.8233(5) 0.067(3) Uani 1 1 d U . .
H1A H 0.1794 0.9227 0.8046 0.080 Uiso 1 1 calc R . .
H1B H 0.3032 0.9186 0.8042 0.080 Uiso 1 1 calc R . .
N6 N 0.2428(8) 0.9299(8) 0.8843(4) 0.075(2) Uani 1 1 d U . .
C9 C 0.2557(10) 1.0341(9) 0.8854(5) 0.071(3) Uani 1 1 d U . .
H9A H 0.3177 1.0484 0.8631 0.086 Uiso 1 1 calc R . .
H9B H 0.1950 1.0585 0.8661 0.086 Uiso 1 1 calc R . .
C6 C 0.4310(11) 0.8763(14) 0.8975(6) 0.117(6) Uani 1 1 d U . .
H6A H 0.4246 0.8501 0.8605 0.140 Uiso 1 1 calc R . .
H6B H 0.4522 0.9355 0.8902 0.140 Uiso 1 1 calc R . .
C4 C 0.2076(10) 0.7038(8) 0.7409(4) 0.067(3) Uani 1 1 d U . .
H4A H 0.2606 0.6702 0.7599 0.100 Uiso 1 1 calc R . .
H4B H 0.2219 0.7041 0.7012 0.100 Uiso 1 1 calc R . .
H4C H 0.1391 0.6788 0.7475 0.100 Uiso 1 1 calc R . .
C5 C 0.3294(10) 0.8858(9) 0.9126(6) 0.076(3) Uani 1 1 d U . .
H5A H 0.3322 0.9119 0.9496 0.091 Uiso 1 1 calc R . .
H5B H 0.3039 0.8273 0.9183 0.091 Uiso 1 1 calc R . .
C13 C 0.1451(10) 0.9053(10) 0.9170(6) 0.081(3) Uani 1 1 d U . .
H13A H 0.1549 0.9213 0.9561 0.098 Uiso 1 1 calc R . .
H13B H 0.1363 0.8430 0.9154 0.098 Uiso 1 1 calc R . .
C10 C 0.2647(12) 1.0740(10) 0.9332(6) 0.094(4) Uani 1 1 d U . .
H10A H 0.3223 1.0478 0.9541 0.113 Uiso 1 1 calc R . .
H10B H 0.2002 1.0647 0.9546 0.113 Uiso 1 1 calc R . .
C2 C 0.2354(11) 0.7998(7) 0.8163(5) 0.071(3) Uani 1 1 d U . .
H2A H 0.3033 0.7737 0.8249 0.085 Uiso 1 1 calc R . .
H2B H 0.1821 0.7751 0.8409 0.085 Uiso 1 1 calc R . .
C3 C 0.2093(10) 0.7863(8) 0.7608(4) 0.069(3) Uani 1 1 d U . .
H3A H 0.1397 0.8111 0.7546 0.083 Uiso 1 1 calc R . .
H3B H 0.2588 0.8190 0.7380 0.083 Uiso 1 1 calc R . .
C8 C 0.6256(10) 0.8512(9) 0.9054(9) 0.118(6) Uani 1 1 d U . .
H8A H 0.6401 0.8431 0.8660 0.177 Uiso 1 1 calc R . .
H8B H 0.6622 0.8078 0.9268 0.177 Uiso 1 1 calc R . .
H8C H 0.6495 0.9075 0.9168 0.177 Uiso 1 1 calc R . .
C7 C 0.5141(10) 0.8440(10) 0.9151(7) 0.101(5) Uani 1 1 d U . .
H7A H 0.5016 0.7826 0.9100 0.122 Uiso 1 1 calc R . .
H7B H 0.5088 0.8533 0.9554 0.122 Uiso 1 1 calc R . .
C12 C 0.2850(14) 1.2260(10) 0.9847(7) 0.120(6) Uani 1 1 d U . .
H12A H 0.2491 1.1956 1.0144 0.180 Uiso 1 1 calc R . .
H12B H 0.2495 1.2798 0.9776 0.180 Uiso 1 1 calc R . .
H12C H 0.3568 1.2372 0.9958 0.180 Uiso 1 1 calc R . .
C11 C 0.2844(18) 1.1690(11) 0.9296(9) 0.146(7) Uani 1 1 d U . .
H11A H 0.2312 1.1930 0.9047 0.176 Uiso 1 1 calc R . .
H11B H 0.3523 1.1769 0.9113 0.176 Uiso 1 1 calc R . .
C14 C 0.0456(14) 0.9481(12) 0.8950(9) 0.126(6) Uani 1 1 d U . .
H14A H 0.0304 0.9983 0.9181 0.151 Uiso 1 1 calc R . .
H14B H 0.0591 0.9686 0.8570 0.151 Uiso 1 1 calc R . .
C99 C 0.2034(18) 0.3901(17) 0.6582(9) 0.069(5) Uani 0.50 1 d PU A 1
H99A H 0.1666 0.4249 0.6859 0.082 Uiso 0.50 1 calc PR A 1
H99B H 0.1510 0.3549 0.6391 0.082 Uiso 0.50 1 calc PR A 1
C39 C 0.314(2) 0.290(2) 0.7363(11) 0.041(6) Uani 0.33 1 d PU A 1
H39A H 0.2875 0.3270 0.7661 0.049 Uiso 0.33 1 calc PR A 1
H39B H 0.3894 0.2998 0.7353 0.049 Uiso 0.33 1 calc PR A 1
C43 C 0.306(2) 0.2085(19) 0.7598(10) 0.062(6) Uani 0.50 1 d PU A 1
H43A H 0.2776 0.1690 0.7326 0.093 Uiso 0.50 1 calc PR A 1
H43B H 0.2604 0.2106 0.7921 0.093 Uiso 0.50 1 calc PR A 1
H43C H 0.3753 0.1893 0.7711 0.093 Uiso 0.50 1 calc PR A 1
C84 C 0.249(2) 0.383(2) 0.5648(12) 0.077(5) Uani 0.50 1 d PDU A 1
H84A H 0.1862 0.3491 0.5724 0.092 Uiso 0.50 1 calc PR A 1
H84B H 0.2369 0.4132 0.5297 0.092 Uiso 0.50 1 calc PR A 1
C87 C 0.330(2) 0.3249(17) 0.5549(11) 0.083(5) Uani 0.50 1 d PDU A 1
H87A H 0.3584 0.3040 0.5901 0.100 Uiso 0.50 1 calc PR A 1
H87B H 0.3860 0.3523 0.5337 0.100 Uiso 0.50 1 calc PR A 1
C91 C 0.221(2) 0.1779(16) 0.5081(15) 0.117(10) Uani 0.50 1 d PDU A 1
H91A H 0.1658 0.1695 0.5355 0.176 Uiso 0.50 1 calc PR A 1
H91B H 0.2654 0.1277 0.5070 0.176 Uiso 0.50 1 calc PR A 1
H91C H 0.1895 0.1868 0.4717 0.176 Uiso 0.50 1 calc PR A 1
C93 C 0.1457(19) 0.4849(18) 0.5802(11) 0.071(5) Uani 0.50 1 d PU A 1
H93A H 0.1663 0.5182 0.5474 0.085 Uiso 0.50 1 calc PR A 1
H93B H 0.1113 0.4329 0.5665 0.085 Uiso 0.50 1 calc PR A 1
C94 C 0.056(2) 0.541(2) 0.6140(13) 0.074(6) Uani 0.50 1 d PU A 1
C96 C -0.034(3) 0.612(2) 0.6163(15) 0.108(9) Uani 0.50 1 d PDU A 1
H96A H -0.0084 0.6543 0.6430 0.130 Uiso 0.50 1 calc PR A 1
H96B H -0.0316 0.6395 0.5798 0.130 Uiso 0.50 1 calc PR A 1
C89 C 0.286(3) 0.256(2) 0.5238(15) 0.089(8) Uani 0.50 1 d PDU A 1
H89A H 0.3533 0.2315 0.5122 0.107 Uiso 0.50 1 calc PR A 1
H89B H 0.2650 0.2906 0.4917 0.107 Uiso 0.50 1 calc PR A 1
C111 C 0.3335(15) 0.5120(14) 0.5866(8) 0.053(4) Uani 0.50 1 d PU A 1
C79 C 0.335(2) 0.5970(17) 0.6243(11) 0.077(5) Uani 0.50 1 d PU A 1
H79A H 0.2647 0.6216 0.6263 0.093 Uiso 0.50 1 calc PR A 1
H79B H 0.3579 0.5828 0.6622 0.093 Uiso 0.50 1 calc PR A 1
C81 C 0.4127(18) 0.6637(17) 0.5980(10) 0.069(5) Uani 0.50 1 d PU A 1
H81A H 0.4048 0.6653 0.5574 0.083 Uiso 0.50 1 calc PR A 1
H81B H 0.3994 0.7211 0.6128 0.083 Uiso 0.50 1 calc PR A 1
C82 C 0.521(2) 0.6338(18) 0.6137(14) 0.079(7) Uani 0.50 1 d PU A 1
H82A H 0.5239 0.6232 0.6535 0.118 Uiso 0.50 1 calc PR A 1
H82B H 0.5719 0.6775 0.6039 0.118 Uiso 0.50 1 calc PR A 1
H82C H 0.5373 0.5814 0.5938 0.118 Uiso 0.50 1 calc PR A 1
C97 C -0.149(3) 0.601(4) 0.629(2) 0.183(19) Uiso 0.50 1 d PDU A 1
C33 C 0.279(2) 0.331(2) 0.6882(14) 0.060(6) Uani 0.50 1 d PU A 1
H33A H 0.2738 0.2817 0.6635 0.072 Uiso 0.50 1 calc PR A 1
H33B H 0.3446 0.3589 0.6773 0.072 Uiso 0.50 1 calc PR A 1
C83 C 0.5159(14) 0.6574(10) 0.5768(8) 0.033(4) Uani 0.50 1 d PU A 2
H83A H 0.5035 0.6531 0.5371 0.049 Uiso 0.50 1 calc PR A 2
H83B H 0.5880 0.6420 0.5848 0.049 Uiso 0.50 1 calc PR A 2
H83C H 0.5030 0.7157 0.5890 0.049 Uiso 0.50 1 calc PR A 2
C37 C 0.262(3) 0.260(2) 0.7258(15) 0.057(7) Uani 0.33 1 d PU A 2
H37A H 0.2529 0.2089 0.7026 0.068 Uiso 0.33 1 calc PR A 2
H37B H 0.3377 0.2684 0.7269 0.068 Uiso 0.33 1 calc PR A 2
C85 C 0.285(2) 0.4203(18) 0.5642(10) 0.076(5) Uani 0.50 1 d PDU A 2
H85A H 0.3569 0.4349 0.5535 0.091 Uiso 0.50 1 calc PR A 2
H85B H 0.2363 0.4348 0.5340 0.091 Uiso 0.50 1 calc PR A 2
C17 C 0.252(4) 0.225(2) 0.772(2) 0.049(10) Uani 0.25 1 d PU A 2
H17A H 0.2016 0.2563 0.7942 0.073 Uiso 0.25 1 calc PR A 2
H17B H 0.3191 0.2241 0.7907 0.073 Uiso 0.25 1 calc PR A 2
H17C H 0.2274 0.1666 0.7667 0.073 Uiso 0.25 1 calc PR A 2
C86 C 0.274(2) 0.3283(17) 0.5836(11) 0.076(5) Uani 0.50 1 d PDU A 2
H86A H 0.3426 0.3036 0.5920 0.091 Uiso 0.50 1 calc PR A 2
H86B H 0.2300 0.3252 0.6171 0.091 Uiso 0.50 1 calc PR A 2
C88 C 0.231(2) 0.289(2) 0.5435(11) 0.087(6) Uani 0.50 1 d PDU A 2
H88A H 0.1796 0.3277 0.5264 0.104 Uiso 0.50 1 calc PR A 2
H88B H 0.1924 0.2403 0.5587 0.104 Uiso 0.50 1 calc PR A 2
C90 C 0.298(3) 0.259(2) 0.5007(13) 0.084(9) Uani 0.50 1 d PDU A 2
H90A H 0.3360 0.2086 0.5140 0.126 Uiso 0.50 1 calc PR A 2
H90B H 0.3480 0.3029 0.4906 0.126 Uiso 0.50 1 calc PR A 2
H90C H 0.2570 0.2431 0.4683 0.126 Uiso 0.50 1 calc PR A 2
C92 C 0.1455(18) 0.4848(17) 0.6284(12) 0.073(5) Uani 0.50 1 d PU A 2
H92A H 0.1515 0.5245 0.6598 0.087 Uiso 0.50 1 calc PR A 2
H92B H 0.1054 0.4351 0.6413 0.087 Uiso 0.50 1 calc PR A 2
C95 C 0.083(2) 0.5286(18) 0.5828(14) 0.069(5) Uani 0.50 1 d PU A 2
H95A H 0.1311 0.5644 0.5609 0.083 Uiso 0.50 1 calc PR A 2
H95B H 0.0548 0.4847 0.5579 0.083 Uiso 0.50 1 calc PR A 2
C80 C 0.4405(12) 0.5951(9) 0.6084(7) 0.029(3) Uani 0.50 1 d PU A 2
H80A H 0.4652 0.5362 0.6037 0.034 Uiso 0.50 1 calc PR A 2
H80B H 0.4416 0.6086 0.6482 0.034 Uiso 0.50 1 calc PR A 2
C109 C 0.009(3) 0.5747(19) 0.6000(13) 0.087(7) Uani 0.50 1 d PDU A 2
C77 C 0.2420(11) 0.5659(10) 0.6189(6) 0.021(3) Uiso 0.50 1 d PU A 2
H77A H 0.1746 0.5844 0.6036 0.025 Uiso 0.50 1 calc PR A 2
H77B H 0.2459 0.5835 0.6581 0.025 Uiso 0.50 1 calc PR A 2
C78 C 0.3293(12) 0.6022(10) 0.5869(7) 0.026(3) Uiso 0.50 1 d PU A 2
H78A H 0.3144 0.6632 0.5816 0.031 Uiso 0.50 1 calc PR A 2
H78B H 0.3278 0.5756 0.5499 0.031 Uiso 0.50 1 calc PR A 2
C27 C 0.3059(17) 0.3989(19) 0.6551(10) 0.076(6) Uani 0.50 1 d PU A 2
H27A H 0.3306 0.4358 0.6855 0.091 Uiso 0.50 1 calc PR A 2
H27B H 0.3678 0.3721 0.6384 0.091 Uiso 0.50 1 calc PR A 2
C98 C -0.0621(18) 0.629(2) 0.5610(13) 0.113(11) Uani 0.50 1 d PDU A 2
H98A H -0.0313 0.6302 0.5241 0.169 Uiso 0.50 1 calc PR A 2
H98B H -0.0680 0.6863 0.5755 0.169 Uiso 0.50 1 calc PR A 2
H98C H -0.1311 0.6027 0.5590 0.169 Uiso 0.50 1 calc PR A 2
C29 C 0.237(2) 0.326(2) 0.6814(13) 0.056(6) Uani 0.50 1 d PU A 2
H29A H 0.1748 0.3559 0.6954 0.067 Uiso 0.50 1 calc PR A 2
H29B H 0.2131 0.2925 0.6494 0.067 Uiso 0.50 1 calc PR A 2
C214 C 0.1389(14) 0.5852(13) 0.5859(9) 0.048(4) Uani 0.50 1 d PU B 3
C16 C -0.0860(18) 0.8561(18) 0.9288(11) 0.189(12) Uani 1 1 d U . .
H16A H -0.0372 0.8500 0.9595 0.284 Uiso 1 1 calc R . .
H16B H -0.1060 0.7998 0.9154 0.284 Uiso 1 1 calc R . .
H16C H -0.1479 0.8865 0.9414 0.284 Uiso 1 1 calc R . .
C15 C -0.0474(14) 0.8932(17) 0.8940(12) 0.171(9) Uani 1 1 d U . .
H15A H -0.1031 0.9294 0.8788 0.205 Uiso 1 1 calc R . .
H15B H -0.0325 0.8503 0.8652 0.205 Uiso 1 1 calc R . .
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'
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
C67 O6 V2 146.9(5) . . ?
C58 O5 V2 144.6(5) . . ?
C47 O4 V2 147.3(5) . . ?
N1 V1 O3 109.8(3) . . ?
N1 V1 O1 111.2(3) . . ?
O3 V1 O1 108.9(3) . . ?
N1 V1 O2 109.4(3) . . ?
O3 V1 O2 108.2(3) . . ?
O1 V1 O2 109.4(3) . . ?
C118 O1 V1 148.2(5) . . ?
C115 O3 V1 147.9(5) . . ?
C112 O2 V1 145.1(5) . . ?
O3 C115 C38 107.2(7) . . ?
O3 C115 C116 106.8(7) . . ?
C38 C115 C116 110.0(8) . . ?
O3 C115 C117 102.5(6) . . ?
C38 C115 C117 108.5(8) . . ?
C116 C115 C117 120.9(8) . . ?
O1 C118 C18 109.1(7) . . ?
O1 C118 C119 110.1(7) . . ?
C18 C118 C119 107.5(7) . . ?
O1 C118 C120 106.6(7) . . ?
C18 C118 C120 108.7(7) . . ?
C119 C118 C120 114.8(8) . . ?
O2 C112 C28 108.1(7) . . ?
O2 C112 C113 108.3(7) . . ?
C28 C112 C113 110.0(8) . . ?
O2 C112 C114 105.0(6) . . ?
C28 C112 C114 108.0(7) . . ?
C113 C112 C114 116.9(7) . . ?
N2 V2 O6 111.1(3) . . ?
N2 V2 O4 110.0(3) . . ?
O6 V2 O4 108.6(3) . . ?
N2 V2 O5 109.9(3) . . ?
O6 V2 O5 109.4(3) . . ?
O4 V2 O5 107.8(3) . . ?
O4 C47 C48 108.8(7) . . ?
O4 C47 C52 106.7(6) . . ?
C48 C47 C52 109.6(8) . . ?
O4 C47 C53 103.1(7) . . ?
C48 C47 C53 118.9(8) . . ?
C52 C47 C53 109.0(7) . . ?
C63 C62 C64 107.6(9) . . ?
C63 C62 C65 103.8(8) . . ?
C64 C62 C65 108.7(8) . . ?
C63 C62 C58 108.7(7) . . ?
C64 C62 C58 113.3(7) . . ?
C65 C62 C58 114.1(8) . . ?
O5 C58 C66 112.0(8) . . ?
O5 C58 C62 106.3(6) . . ?
C66 C58 C62 108.9(8) . . ?
O5 C58 C57 104.8(7) . . ?
C66 C58 C57 108.9(8) . . ?
C62 C58 C57 115.8(7) . . ?
C71 C69 C72 105.6(10) . . ?
C71 C69 C70 110.0(10) . . ?
C72 C69 C70 106.4(10) . . ?
C71 C69 C67 114.5(9) . . ?
C72 C69 C67 111.9(10) . . ?
C70 C69 C67 108.2(8) . . ?
C47 C48 C50 111.4(9) . . ?
C47 C48 C49 109.6(8) . . ?
C50 C48 C49 109.4(11) . . ?
C47 C48 C51 113.9(10) . . ?
C50 C48 C51 106.9(9) . . ?
C49 C48 C51 105.5(9) . . ?
C54 C53 C55 110.1(11) . . ?
C54 C53 C56 107.9(9) . . ?
C55 C53 C56 105.9(9) . . ?
C54 C53 C47 111.8(8) . . ?
C55 C53 C47 107.8(8) . . ?
C56 C53 C47 113.3(10) . . ?
C74 C73 C67 115.2(9) . . ?
C74 C73 C110 106.3(10) . . ?
C67 C73 C110 111.4(9) . . ?
C74 C73 C75 109.6(10) . . ?
C67 C73 C75 110.4(8) . . ?
C110 C73 C75 103.2(8) . . ?
C59 C57 C60 107.9(11) . . ?
C59 C57 C61 105.8(8) . . ?
C60 C57 C61 107.4(11) . . ?
C59 C57 C58 107.6(9) . . ?
C60 C57 C58 113.7(8) . . ?
C61 C57 C58 114.0(10) . . ?
O6 C67 C68 106.9(7) . . ?
O6 C67 C73 105.5(7) . . ?
C68 C67 C73 110.4(8) . . ?
O6 C67 C69 103.8(7) . . ?
C68 C67 C69 110.4(9) . . ?
C73 C67 C69 118.9(8) . . ?
C30 C114 C31 111.5(8) . . ?
C30 C114 C32 107.1(7) . . ?
C31 C114 C32 105.2(8) . . ?
C30 C114 C112 111.7(7) . . ?
C31 C114 C112 112.9(7) . . ?
C32 C114 C112 108.0(7) . . ?
C45 C116 C46 112.1(11) . . ?
C45 C116 C115 114.1(9) . . ?
C46 C116 C115 111.5(9) . . ?
C45 C116 C44 104.6(9) . . ?
C46 C116 C44 105.4(8) . . ?
C115 C116 C44 108.3(9) . . ?
C42 C117 C40 108.2(10) . . ?
C42 C117 C41 107.1(10) . . ?
C40 C117 C41 105.8(9) . . ?
C42 C117 C115 111.1(9) . . ?
C40 C117 C115 111.7(8) . . ?
C41 C117 C115 112.6(8) . . ?
C35 C113 C34 108.7(10) . . ?
C35 C113 C36 110.6(11) . . ?
C34 C113 C36 106.2(8) . . ?
C35 C113 C112 111.9(8) . . ?
C34 C113 C112 107.1(9) . . ?
C36 C113 C112 112.0(10) . . ?
C21 C120 C20 109.5(10) . . ?
C21 C120 C22 109.1(10) . . ?
C20 C120 C22 105.5(10) . . ?
C21 C120 C118 111.9(11) . . ?
C20 C120 C118 114.3(8) . . ?
C22 C120 C118 106.1(7) . . ?
C24 C119 C26 106.8(10) . . ?
C24 C119 C118 116.6(10) . . ?
C26 C119 C118 108.3(8) . . ?
C24 C119 C25 109.2(9) . . ?
C26 C119 C25 104.8(12) . . ?
C118 C119 C25 110.4(9) . . ?
C85 N7 C111 72.3(15) . . ?
C85 N7 C27 105.2(17) . . ?
C111 N7 C27 111.9(13) . . ?
C85 N7 C92 125.7(19) . . ?
C111 N7 C92 121.6(14) . . ?
C27 N7 C92 113.6(15) . . ?
C85 N7 C84 27.2(13) . . ?
C111 N7 C84 99.5(13) . . ?
C27 N7 C84 96.6(17) . . ?
C92 N7 C84 109.5(16) . . ?
C85 N7 C99 117.1(18) . . ?
C111 N7 C99 160.0(14) . . ?
C27 N7 C99 49.8(11) . . ?
C92 N7 C99 68.9(13) . . ?
C84 N7 C99 91.7(15) . . ?
C85 N7 C93 86.2(16) . . ?
C111 N7 C93 100.8(12) . . ?
C27 N7 C93 147.1(14) . . ?
C92 N7 C93 41.5(12) . . ?
C84 N7 C93 79.4(15) . . ?
C99 N7 C93 97.5(12) . . ?
C85 N7 C77 120.0(14) . . ?
C111 N7 C77 60.0(10) . . ?
C27 N7 C77 124.4(16) . . ?
C92 N7 C77 64.7(12) . . ?
C84 N7 C77 138.0(13) . . ?
C99 N7 C77 120.2(12) . . ?
C93 N7 C77 70.5(12) . . ?
C2 C1 N6 115.3(9) . . ?
C5 N6 C13 105.0(10) . . ?
C5 N6 C1 107.4(10) . . ?
C13 N6 C1 112.9(10) . . ?
C5 N6 C9 112.5(10) . . ?
C13 N6 C9 109.0(10) . . ?
C1 N6 C9 110.0(9) . . ?
C10 C9 N6 119.7(11) . . ?
C7 C6 C5 140.1(18) . . ?
C6 C5 N6 130.4(13) . . ?
N6 C13 C14 113.0(12) . . ?
C9 C10 C11 115.6(15) . . ?
C3 C2 C1 105.3(10) . . ?
C4 C3 C2 118.6(11) . . ?
C6 C7 C8 138.5(19) . . ?
C10 C11 C12 120.2(16) . . ?
C15 C14 C13 114.9(15) . . ?
C33 C99 N7 115.2(19) . . ?
C33 C39 C43 137(3) . . ?
C87 C84 N7 122(3) . . ?
C84 C87 C89 107(3) . . ?
C94 C93 N7 121(2) . . ?
C96 C94 C93 152(3) . . ?
C97 C96 C94 129(3) . . ?
C87 C89 C91 162(3) . . ?
N7 C111 C79 106.3(15) . . ?
C81 C79 C111 109.4(19) . . ?
C82 C81 C79 106(2) . . ?
C39 C33 C99 152(3) . . ?
C17 C37 C29 155(4) . . ?
N7 C85 C86 94.8(19) . . ?
C88 C86 C85 105(2) . . ?
C86 C88 C90 117(3) . . ?
N7 C92 C95 116(2) . . ?
C109 C95 C92 115(3) . . ?
C78 C80 C83 111.5(13) . . ?
C95 C109 C98 123(3) . . ?
C78 C77 N7 104.7(11) . . ?
C77 C78 C80 120.3(14) . . ?
N7 C27 C29 117.8(17) . . ?
C37 C29 C27 131(3) . . ?
C16 C15 C14 130(3) . . ?
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
N2 V2 1.609(7) . ?
O6 C67 1.487(9) . ?
O6 V2 1.793(5) . ?
O5 C58 1.407(10) . ?
O5 V2 1.834(5) . ?
O4 C47 1.453(10) . ?
O4 V2 1.804(6) . ?
V1 N1 1.587(7) . ?
V1 O3 1.807(5) . ?
V1 O1 1.823(6) . ?
V1 O2 1.837(5) . ?
O1 C118 1.387(10) . ?
O3 C115 1.472(10) . ?
O2 C112 1.394(10) . ?
C115 C38 1.531(14) . ?
C115 C116 1.566(13) . ?
C115 C117 1.588(13) . ?
C118 C18 1.531(12) . ?
C118 C119 1.580(14) . ?
C118 C120 1.608(13) . ?
C112 C28 1.561(13) . ?
C112 C113 1.625(15) . ?
C112 C114 1.635(11) . ?
C47 C48 1.544(14) . ?
C47 C52 1.549(12) . ?
C47 C53 1.624(13) . ?
C66 C58 1.495(14) . ?
C60 C57 1.545(18) . ?
C62 C63 1.512(14) . ?
C62 C64 1.532(13) . ?
C62 C65 1.555(14) . ?
C62 C58 1.613(12) . ?
C58 C57 1.633(15) . ?
C69 C71 1.445(15) . ?
C69 C72 1.550(19) . ?
C69 C70 1.551(15) . ?
C69 C67 1.616(13) . ?
C48 C50 1.545(15) . ?
C48 C49 1.552(17) . ?
C48 C51 1.577(13) . ?
C53 C54 1.527(13) . ?
C53 C55 1.525(16) . ?
C53 C56 1.577(15) . ?
C73 C74 1.530(17) . ?
C73 C67 1.549(13) . ?
C73 C110 1.564(14) . ?
C73 C75 1.609(13) . ?
C68 C67 1.515(15) . ?
C57 C59 1.536(14) . ?
C57 C61 1.562(13) . ?
C114 C30 1.505(13) . ?
C114 C31 1.536(12) . ?
C114 C32 1.543(14) . ?
C116 C45 1.521(17) . ?
C116 C46 1.564(14) . ?
C116 C44 1.577(14) . ?
C117 C42 1.517(18) . ?
C117 C40 1.527(14) . ?
C117 C41 1.551(14) . ?
C35 C113 1.473(17) . ?
C113 C34 1.543(13) . ?
C113 C36 1.579(15) . ?
C120 C21 1.531(16) . ?
C120 C20 1.540(14) . ?
C120 C22 1.576(17) . ?
C119 C24 1.527(14) . ?
C119 C26 1.539(17) . ?
C119 C25 1.591(17) . ?
N7 C85 1.34(3) . ?
N7 C111 1.48(2) . ?
N7 C27 1.49(2) . ?
N7 C92 1.56(3) . ?
N7 C84 1.62(4) . ?
N7 C99 1.65(2) . ?
N7 C93 1.71(3) . ?
N7 C77 1.78(2) . ?
C1 C2 1.553(16) . ?
C1 N6 1.566(15) . ?
N6 C5 1.484(15) . ?
N6 C13 1.537(16) . ?
N6 C9 1.654(18) . ?
C9 C10 1.324(19) . ?
C6 C7 1.261(18) . ?
C6 C5 1.368(18) . ?
C4 C3 1.390(16) . ?
C13 C14 1.55(2) . ?
C10 C11 1.52(2) . ?
C2 C3 1.403(15) . ?
C8 C7 1.461(18) . ?
C12 C11 1.61(3) . ?
C14 C15 1.48(3) . ?
C99 C33 1.53(4) . ?
C39 C33 1.41(4) . ?
C39 C43 1.41(4) . ?
C84 C87 1.40(3) . ?
C87 C89 1.44(3) . ?
C91 C89 1.54(3) . ?
C93 C94 1.68(4) . ?
C94 C96 1.60(4) . ?
C96 C97 1.53(3) . ?
C111 C79 1.62(4) . ?
C79 C81 1.58(4) . ?
C81 C82 1.52(3) . ?
C83 C80 1.58(2) . ?
C37 C17 1.26(5) . ?
C37 C29 1.53(4) . ?
C85 C86 1.53(3) . ?
C86 C88 1.28(3) . ?
C88 C90 1.44(3) . ?
C92 C95 1.53(4) . ?
C95 C109 1.28(4) . ?
C80 C78 1.53(2) . ?
C109 C98 1.56(3) . ?
C77 C78 1.48(2) . ?
C27 C29 1.58(4) . ?
C16 C15 1.14(3) . ?
