#------------------------------------------------------------------------------
#$Date: 2020-02-04 21:35:01 +0100 (mar 04 de feb de 2020) $
#$Revision: 247721 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/29/7702999.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_7702999
loop_
_publ_author_name
'Lugosan, Adriana'
'Cundari, Thomas'
'Fleming, Kristin'
'Dickie, Diane A.'
'Zeller, Matthias'
'Ghannam, Jack'
'Lee, Wei-Tsung'
_publ_section_title
;
 Synthesis, characterization, DFT calculations, and reactivity study of a
 nitrido-bridged dimeric vanadium(iv) complex.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1200
_journal_page_last               1206
_journal_paper_doi               10.1039/c9dt04544a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C72 H100 N12 O2 V2'
_chemical_formula_weight         1267.51
_chemical_name_common            AL-II-062
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.537(7)
_cell_angle_beta                 110.688(6)
_cell_angle_gamma                106.507(7)
_cell_formula_units_Z            1
_cell_length_a                   11.7050(12)
_cell_length_b                   12.9909(14)
_cell_length_c                   13.1353(15)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    120.(2)
_cell_measurement_theta_max      21.7957
_cell_measurement_theta_min      2.4465
_cell_volume                     1739.7(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26521
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.68
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS V2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+0.4349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                4226
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04544a2.cif
_cod_data_source_block           LUC_AL_I_062
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7702999--7703002.cif.
;
_cod_original_cell_volume        1739.7(3)
_cod_database_code               7702999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V V1 0.11640(5) 0.54729(4) 0.49975(4) 0.01620(15) Uani d . . . 1.0 . .
N N1 0.1814(2) 0.7201(2) 0.58439(18) 0.0170(6) Uani d . . . 1.0 . .
N N2 0.2861(2) 0.7707(2) 0.68613(19) 0.0184(6) Uani d . . . 1.0 . .
N N3 0.3144(2) 0.5779(2) 0.56796(18) 0.0158(5) Uani d . . . 1.0 . .
N N4 0.2214(2) 0.4189(2) 0.35376(18) 0.0188(6) Uani d . . . 1.0 . .
N N5 0.1243(2) 0.4611(2) 0.35050(19) 0.0215(6) Uani d . . . 1.0 . .
N N6 0.0696(2) 0.46426(19) 0.57394(18) 0.0165(6) Uani d . . . 1.0 . .
C C1 0.1356(3) 0.8016(3) 0.5539(2) 0.0190(7) Uani d . . . 1.0 . .
C C2 0.0252(3) 0.7862(3) 0.4441(2) 0.0233(7) Uani d . . . 1.0 . .
H H2 0.00325 0.712016 0.395995 0.028 Uiso calc U . R 1.0 . .
C C3 -0.0957(3) 0.7902(3) 0.4618(3) 0.0373(9) Uani d . . . 1.0 . .
H H3A -0.122188 0.732026 0.498783 0.056 Uiso calc U . R 1.0 . .
H H3B -0.166696 0.778681 0.389136 0.056 Uiso calc U . R 1.0 . .
H H3C -0.075796 0.862519 0.508876 0.056 Uiso calc U . R 1.0 . .
C C4 0.0675(3) 0.8747(3) 0.3842(3) 0.0367(9) Uani d . . . 1.0 . .
H H4A 0.084513 0.947765 0.428147 0.055 Uiso calc U . R 1.0 . .
H H4B -0.001932 0.860433 0.309842 0.055 Uiso calc U . R 1.0 . .
H H4C 0.146982 0.872611 0.376149 0.055 Uiso calc U . R 1.0 . .
C C5 0.2086(3) 0.9000(3) 0.6354(3) 0.0268(8) Uani d . . . 1.0 . .
H H5 0.195254 0.968788 0.63487 0.032 Uiso calc U . R 1.0 . .
C C6 0.3027(3) 0.8780(3) 0.7159(3) 0.0258(8) Uani d . . . 1.0 . .
H H6 0.368998 0.929682 0.782051 0.031 Uiso calc U . R 1.0 . .
C C7 0.3698(3) 0.7157(2) 0.7418(2) 0.0172(7) Uani d . . . 1.0 . .
C C8 0.4470(3) 0.7534(2) 0.8562(2) 0.0202(7) Uani d . . . 1.0 . .
H H8 0.439672 0.814446 0.897363 0.024 Uiso calc U . R 1.0 . .
C C9 0.5349(3) 0.7045(3) 0.9124(2) 0.0204(7) Uani d . . . 1.0 . .
C C10 0.6256(3) 0.7499(3) 1.0379(2) 0.0278(8) Uani d . . . 1.0 . .
C C11 0.7671(3) 0.7835(3) 1.0500(3) 0.0440(10) Uani d . . . 1.0 . .
H H11A 0.781394 0.719722 1.016163 0.066 Uiso calc U . R 1.0 . .
H H11B 0.825857 0.809358 1.129646 0.066 Uiso calc U . R 1.0 . .
H H11C 0.784629 0.843119 1.011996 0.066 Uiso calc U . R 1.0 . .
C C12 0.5994(4) 0.6598(3) 1.1013(3) 0.0472(11) Uani d . . . 1.0 . .
H H12A 0.509022 0.638627 1.093764 0.071 Uiso calc U . R 1.0 . .
H H12B 0.658525 0.68812 1.18069 0.071 Uiso calc U . R 1.0 . .
H H12C 0.614077 0.595001 1.069811 0.071 Uiso calc U . R 1.0 . .
C C13 0.6067(4) 0.8513(3) 1.0907(3) 0.0423(10) Uani d . . . 1.0 . .
H H13A 0.622866 0.909456 1.050781 0.063 Uiso calc U . R 1.0 . .
H H13B 0.66789 0.878268 1.169577 0.063 Uiso calc U . R 1.0 . .
H H13C 0.517218 0.831172 1.085508 0.063 Uiso calc U . R 1.0 . .
C C14 0.5420(3) 0.6126(3) 0.8531(2) 0.0211(7) Uani d . . . 1.0 . .
H H14 0.599393 0.576952 0.890546 0.025 Uiso calc U . R 1.0 . .
C C15 0.4646(3) 0.5725(2) 0.7379(2) 0.0165(6) Uani d . . . 1.0 . .
C C16 0.3807(2) 0.6260(2) 0.6815(2) 0.0151(6) Uani d . . . 1.0 . .
C C17 0.4466(3) 0.4814(2) 0.6532(2) 0.0180(7) Uani d . . . 1.0 . .
C C18 0.4948(3) 0.3952(2) 0.6536(2) 0.0209(7) Uani d . . . 1.0 . .
H H18 0.556488 0.390443 0.721426 0.025 Uiso calc U . R 1.0 . .
C C19 0.4533(3) 0.3155(3) 0.5551(3) 0.0226(7) Uani d . . . 1.0 . .
C C20 0.4969(3) 0.2150(3) 0.5578(3) 0.0314(8) Uani d . . . 1.0 . .
C C21 0.4267(4) 0.1396(3) 0.6143(3) 0.0420(10) Uani d . . . 1.0 . .
H H21A 0.45144 0.179083 0.69131 0.063 Uiso calc U . R 1.0 . .
H H21B 0.451229 0.073499 0.615375 0.063 Uiso calc U . R 1.0 . .
H H21C 0.332319 0.117817 0.572542 0.063 Uiso calc U . R 1.0 . .
C C22 0.6440(3) 0.2512(3) 0.6227(3) 0.0460(10) Uani d . . . 1.0 . .
H H22A 0.687961 0.301728 0.587279 0.069 Uiso calc U . R 1.0 . .
H H22B 0.670548 0.18613 0.62247 0.069 Uiso calc U . R 1.0 . .
H H22C 0.667907 0.288926 0.700159 0.069 Uiso calc U . R 1.0 . .
C C23 0.4616(4) 0.1487(3) 0.4396(3) 0.0489(11) Uani d . . . 1.0 . .
H H23A 0.366575 0.116589 0.399606 0.073 Uiso calc U . R 1.0 . .
H H23B 0.498152 0.089401 0.445265 0.073 Uiso calc U . R 1.0 . .
H H23C 0.497493 0.197896 0.398639 0.073 Uiso calc U . R 1.0 . .
C C24 0.3613(3) 0.3257(3) 0.4569(3) 0.0227(7) Uani d . . . 1.0 . .
H H24 0.331428 0.271798 0.38922 0.027 Uiso calc U . R 1.0 . .
C C25 0.3128(3) 0.4106(2) 0.4550(2) 0.0178(7) Uani d . . . 1.0 . .
C C26 0.3550(3) 0.4901(2) 0.5533(2) 0.0153(6) Uani d . . . 1.0 . .
C C27 0.2157(3) 0.3883(3) 0.2501(2) 0.0286(8) Uani d . . . 1.0 . .
H H27 0.272844 0.357881 0.231784 0.034 Uiso calc U . R 1.0 . .
C C28 0.1140(3) 0.4085(3) 0.1765(3) 0.0395(10) Uani d . . . 1.0 . .
H H28 0.086001 0.394672 0.097375 0.047 Uiso calc U . R 1.0 . .
C C29 0.0585(3) 0.4538(3) 0.2403(2) 0.0347(9) Uani d . . . 1.0 . .
C C30 -0.0414(13) 0.5152(10) 0.1984(12) 0.028(3) Uani d . P . 0.561(12) A 1
H H30 -0.07169 0.530979 0.25879 0.034 Uiso calc U P R 0.561(12) A 1
C C31 0.0112(13) 0.6224(13) 0.1697(14) 0.048(3) Uani d . P . 0.561(12) A 1
H H31A 0.080195 0.675867 0.2375 0.072 Uiso calc U P R 0.561(12) A 1
H H31B -0.059167 0.651448 0.138763 0.072 Uiso calc U P R 0.561(12) A 1
H H31C 0.046794 0.609795 0.114116 0.072 Uiso calc U P R 0.561(12) A 1
C C32 -0.1600(14) 0.4333(11) 0.0954(13) 0.048(3) Uani d . P . 0.561(12) A 1
H H32A -0.135338 0.423827 0.031897 0.071 Uiso calc U P R 0.561(12) A 1
H H32B -0.231566 0.462393 0.075592 0.071 Uiso calc U P R 0.561(12) A 1
H H32C -0.188273 0.361692 0.113352 0.071 Uiso calc U P R 0.561(12) A 1
C C31A -0.0335(18) 0.5813(17) 0.167(2) 0.048(3) Uani d . P . 0.439(12) A 2
H H31D 0.031916 0.636308 0.235479 0.072 Uiso calc U P R 0.439(12) A 2
H H31E -0.111986 0.601103 0.139822 0.072 Uiso calc U P R 0.439(12) A 2
H H31F 0.001584 0.579582 0.109628 0.072 Uiso calc U P R 0.439(12) A 2
C C30A -0.0682(17) 0.4666(12) 0.1929(16) 0.028(3) Uani d . P . 0.439(12) A 2
H H30A -0.101912 0.470524 0.252883 0.034 Uiso calc U P R 0.439(12) A 2
C C32A -0.171(2) 0.3790(14) 0.0925(18) 0.048(3) Uani d . P . 0.439(12) A 2
H H32D -0.143279 0.378577 0.030463 0.071 Uiso calc U P R 0.439(12) A 2
H H32E -0.252739 0.39453 0.070414 0.071 Uiso calc U P R 0.439(12) A 2
H H32F -0.18527 0.306731 0.110936 0.071 Uiso calc U P R 0.439(12) A 2
O O1 0.8546(3) 0.0784(2) 1.0265(2) 0.0537(8) Uani d . . . 1.0 . .
C C33 1.0100(4) 0.1050(4) 1.2099(3) 0.0629(13) Uani d . . . 1.0 . .
H H33A 0.948429 0.04301 1.220882 0.094 Uiso calc U P R 0.519(8) B 1
H H33B 1.001409 0.174395 1.237979 0.094 Uiso calc U P R 0.519(8) B 1
H H33C 1.099125 0.107267 1.250837 0.094 Uiso calc U P R 0.519(8) B 1
H H33D 1.07568 0.104114 1.180076 0.094 Uiso calc U P R 0.481(8) B 2
H H33E 0.970131 0.03106 1.218354 0.094 Uiso calc U P R 0.481(8) B 2
H H33F 1.051637 0.157864 1.283028 0.094 Uiso calc U P R 0.481(8) B 2
C C34 0.9818(7) 0.0908(7) 1.0899(6) 0.049(3) Uani d . P . 0.519(8) B 1
H H34A 1.040636 0.155938 1.078746 0.059 Uiso calc U P R 0.519(8) B 1
H H34B 0.999671 0.024849 1.063746 0.059 Uiso calc U P R 0.519(8) B 1
C C35 0.8193(11) 0.0807(9) 0.9165(8) 0.057(3) Uani d . P . 0.519(8) B 1
H H35A 0.834094 0.019472 0.877031 0.068 Uiso calc U P R 0.519(8) B 1
H H35B 0.875157 0.151098 0.910744 0.068 Uiso calc U P R 0.519(8) B 1
C C36 0.6851(13) 0.0707(12) 0.8624(12) 0.090(4) Uani d . P . 0.519(8) B 1
H H36A 0.660692 0.061704 0.781633 0.134 Uiso calc U P R 0.519(8) B 1
H H36B 0.673065 0.137456 0.892713 0.134 Uiso calc U P R 0.519(8) B 1
H H36C 0.630006 0.00613 0.876089 0.134 Uiso calc U P R 0.519(8) B 1
C C34A 0.9040(10) 0.1399(8) 1.1283(7) 0.067(4) Uani d . P . 0.481(8) B 2
H H34C 0.833639 0.133931 1.154904 0.08 Uiso calc U P R 0.481(8) B 2
H H34D 0.942275 0.218129 1.127565 0.08 Uiso calc U P R 0.481(8) B 2
C C35A 0.7585(14) 0.0962(10) 0.9384(10) 0.063(3) Uani d . P . 0.481(8) B 2
H H35C 0.794277 0.171331 0.928408 0.076 Uiso calc U P R 0.481(8) B 2
H H35D 0.684378 0.093699 0.958981 0.076 Uiso calc U P R 0.481(8) B 2
C C36A 0.7090(15) 0.0147(13) 0.8293(10) 0.084(4) Uani d . P . 0.481(8) B 2
H H36D 0.780032 0.020941 0.804655 0.126 Uiso calc U P R 0.481(8) B 2
H H36E 0.638652 0.030027 0.772927 0.126 Uiso calc U P R 0.481(8) B 2
H H36F 0.675697 -0.060235 0.838554 0.126 Uiso calc U P R 0.481(8) B 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N6 V1 N6 . 2_566 86.83(11)
N6 V1 N3 . . 100.42(10)
N6 V1 N3 2_566 . 172.36(10)
N6 V1 N1 . . 111.93(10)
N6 V1 N1 2_566 . 93.52(9)
N3 V1 N1 . . 81.58(9)
N6 V1 N5 . . 113.41(11)
N6 V1 N5 2_566 . 96.00(9)
N3 V1 N5 . . 83.40(9)
N1 V1 N5 . . 134.04(10)
N6 V1 V1 . 2_566 48.70(8)
N6 V1 V1 2_566 2_566 38.12(7)
N3 V1 V1 . 2_566 149.05(8)
N1 V1 V1 . 2_566 106.09(7)
N5 V1 V1 . 2_566 108.92(7)
C1 N1 N2 . . 104.6(2)
C1 N1 V1 . . 130.79(18)
N2 N1 V1 . . 124.63(18)
C6 N2 N1 . . 110.6(2)
C6 N2 C7 . . 126.7(2)
N1 N2 C7 . . 122.4(2)
C26 N3 C16 . . 103.9(2)
C26 N3 V1 . . 117.43(18)
C16 N3 V1 . . 116.76(18)
C27 N4 N5 . . 111.0(2)
C27 N4 C25 . . 126.2(2)
N5 N4 C25 . . 122.8(2)
C29 N5 N4 . . 104.6(2)
C29 N5 V1 . . 130.8(2)
N4 N5 V1 . . 123.63(16)
V1 N6 V1 . 2_566 93.17(11)
N1 C1 C5 . . 110.4(3)
N1 C1 C2 . . 123.6(3)
C5 C1 C2 . . 126.0(3)
C1 C2 C3 . . 110.9(3)
C1 C2 C4 . . 109.8(3)
C3 C2 C4 . . 110.8(3)
C1 C2 H2 . . 108.4
C3 C2 H2 . . 108.4
C4 C2 H2 . . 108.4
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
C2 C4 H4A . . 109.5
C2 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C2 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C6 C5 C1 . . 106.1(3)
C6 C5 H5 . . 127.0
C1 C5 H5 . . 127.0
N2 C6 C5 . . 108.3(3)
N2 C6 H6 . . 125.8
C5 C6 H6 . . 125.8
C8 C7 C16 . . 118.8(3)
C8 C7 N2 . . 120.7(3)
C16 C7 N2 . . 120.4(2)
C7 C8 C9 . . 122.2(3)
C7 C8 H8 . . 118.9
C9 C8 H8 . . 118.9
C14 C9 C8 . . 118.9(3)
C14 C9 C10 . . 118.8(3)
C8 C9 C10 . . 122.2(3)
C13 C10 C11 . . 108.0(3)
C13 C10 C12 . . 108.6(3)
C11 C10 C12 . . 109.6(3)
C13 C10 C9 . . 112.5(3)
C11 C10 C9 . . 108.6(3)
C12 C10 C9 . . 109.5(3)
C10 C11 H11A . . 109.5
C10 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C10 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C10 C12 H12A . . 109.5
C10 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C10 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C10 C13 H13A . . 109.5
C10 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C10 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C9 C14 C15 . . 120.0(3)
C9 C14 H14 . . 120.0
C15 C14 H14 . . 120.0
C14 C15 C16 . . 120.2(3)
C14 C15 C17 . . 134.5(3)
C16 C15 C17 . . 105.3(2)
N3 C16 C7 . . 127.5(3)
N3 C16 C15 . . 112.8(2)
C7 C16 C15 . . 119.7(2)
C18 C17 C26 . . 120.7(3)
C18 C17 C15 . . 134.6(3)
C26 C17 C15 . . 104.6(2)
C17 C18 C19 . . 120.5(3)
C17 C18 H18 . . 119.7
C19 C18 H18 . . 119.7
C18 C19 C24 . . 117.6(3)
C18 C19 C20 . . 120.3(3)
C24 C19 C20 . . 121.8(3)
C21 C20 C22 . . 110.2(3)
C21 C20 C19 . . 107.8(3)
C22 C20 C19 . . 110.5(3)
C21 C20 C23 . . 108.1(3)
C22 C20 C23 . . 108.1(3)
C19 C20 C23 . . 112.1(3)
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C20 C22 H22A . . 109.5
C20 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C20 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C20 C23 H23A . . 109.5
C20 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C20 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C25 C24 C19 . . 122.6(3)
C25 C24 H24 . . 118.7
C19 C24 H24 . . 118.7
C24 C25 C26 . . 119.5(3)
C24 C25 N4 . . 120.9(3)
C26 C25 N4 . . 119.6(3)
N3 C26 C25 . . 127.5(2)
N3 C26 C17 . . 113.4(2)
C25 C26 C17 . . 119.0(3)
N4 C27 C28 . . 107.9(3)
N4 C27 H27 . . 126.0
C28 C27 H27 . . 126.0
C27 C28 C29 . . 106.3(3)
C27 C28 H28 . . 126.8
C29 C28 H28 . . 126.8
N5 C29 C28 . . 110.2(3)
N5 C29 C30A . . 124.4(8)
C28 C29 C30A . . 123.9(8)
N5 C29 C30 . . 122.4(6)
C28 C29 C30 . . 125.8(6)
C31 C30 C32 . . 110.5(11)
C31 C30 C29 . . 115.2(10)
C32 C30 C29 . . 106.9(8)
C31 C30 H30 . . 108.0
C32 C30 H30 . . 108.0
C29 C30 H30 . . 108.0
C30 C31 H31A . . 109.5
C30 C31 H31B . . 109.5
H31A C31 H31B . . 109.5
C30 C31 H31C . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C30 C32 H32A . . 109.5
C30 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
C30 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C30A C31A H31D . . 109.5
C30A C31A H31E . . 109.5
H31D C31A H31E . . 109.5
C30A C31A H31F . . 109.5
H31D C31A H31F . . 109.5
H31E C31A H31F . . 109.5
C29 C30A C32A . . 116.8(14)
C29 C30A C31A . . 102.6(12)
C32A C30A C31A . . 112.2(15)
C29 C30A H30A . . 108.3
C32A C30A H30A . . 108.3
C31A C30A H30A . . 108.3
C30A C32A H32D . . 109.5
C30A C32A H32E . . 109.5
H32D C32A H32E . . 109.5
C30A C32A H32F . . 109.5
H32D C32A H32F . . 109.5
H32E C32A H32F . . 109.5
C35 O1 C34 . . 118.8(7)
C34A O1 C35A . . 121.7(8)
C34 C33 H33A . . 109.5
C34 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
C34 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
C34A C33 H33D . . 109.5
C34A C33 H33E . . 109.5
H33D C33 H33E . . 109.5
C34A C33 H33F . . 109.5
H33D C33 H33F . . 109.5
H33E C33 H33F . . 109.5
O1 C34 C33 . . 112.3(6)
O1 C34 H34A . . 109.1
C33 C34 H34A . . 109.1
O1 C34 H34B . . 109.1
C33 C34 H34B . . 109.1
H34A C34 H34B . . 107.9
O1 C35 C36 . . 112.4(12)
O1 C35 H35A . . 109.1
C36 C35 H35A . . 109.1
O1 C35 H35B . . 109.1
C36 C35 H35B . . 109.1
H35A C35 H35B . . 107.9
C35 C36 H36A . . 109.5
C35 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
C35 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
O1 C34A C33 . . 111.7(7)
O1 C34A H34C . . 109.3
C33 C34A H34C . . 109.3
O1 C34A H34D . . 109.3
C33 C34A H34D . . 109.3
H34C C34A H34D . . 107.9
O1 C35A C36A . . 114.3(11)
O1 C35A H35C . . 108.7
C36A C35A H35C . . 108.7
O1 C35A H35D . . 108.7
C36A C35A H35D . . 108.7
H35C C35A H35D . . 107.6
C35A C36A H36D . . 109.5
C35A C36A H36E . . 109.5
H36D C36A H36E . . 109.5
C35A C36A H36F . . 109.5
H36D C36A H36F . . 109.5
H36E C36A H36F . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
V1 N6 . 1.641(2)
V1 N6 2_566 1.997(2)
V1 N3 . 2.064(2)
V1 N1 . 2.172(2)
V1 N5 . 2.189(2)
V1 V1 2_566 2.6546(11)
N1 C1 . 1.354(4)
N1 N2 . 1.380(3)
N2 C6 . 1.343(4)
N2 C7 . 1.420(4)
N3 C26 . 1.373(4)
N3 C16 . 1.383(3)
N4 C27 . 1.347(4)
N4 N5 . 1.385(3)
N4 C25 . 1.420(3)
N5 C29 . 1.355(4)
C1 C5 . 1.391(4)
C1 C2 . 1.504(4)
C2 C3 . 1.527(4)
C2 C4 . 1.531(4)
C2 H2 . 1.0
C3 H3A . 0.98
C3 H3B . 0.98
C3 H3C . 0.98
C4 H4A . 0.98
C4 H4B . 0.98
C4 H4C . 0.98
C5 C6 . 1.355(4)
C5 H5 . 0.95
C6 H6 . 0.95
C7 C8 . 1.391(4)
C7 C16 . 1.395(4)
C8 C9 . 1.397(4)
C8 H8 . 0.95
C9 C14 . 1.389(4)
C9 C10 . 1.542(4)
C10 C13 . 1.527(5)
C10 C11 . 1.531(5)
C10 C12 . 1.535(5)
C11 H11A . 0.98
C11 H11B . 0.98
C11 H11C . 0.98
C12 H12A . 0.98
C12 H12B . 0.98
C12 H12C . 0.98
C13 H13A . 0.98
C13 H13B . 0.98
C13 H13C . 0.98
C14 C15 . 1.402(4)
C14 H14 . 0.95
C15 C16 . 1.410(4)
C15 C17 . 1.441(4)
C17 C18 . 1.389(4)
C17 C26 . 1.412(4)
C18 C19 . 1.395(4)
C18 H18 . 0.95
C19 C24 . 1.407(4)
C19 C20 . 1.531(4)
C20 C21 . 1.524(5)
C20 C22 . 1.524(5)
C20 C23 . 1.537(5)
C21 H21A . 0.98
C21 H21B . 0.98
C21 H21C . 0.98
C22 H22A . 0.98
C22 H22B . 0.98
C22 H22C . 0.98
C23 H23A . 0.98
C23 H23B . 0.98
C23 H23C . 0.98
C24 C25 . 1.376(4)
C24 H24 . 0.95
C25 C26 . 1.391(4)
C27 C28 . 1.359(4)
C27 H27 . 0.95
C28 C29 . 1.400(4)
C28 H28 . 0.95
C29 C30A . 1.46(2)
C29 C30 . 1.576(15)
C30 C31 . 1.502(15)
C30 C32 . 1.548(17)
C30 H30 . 1.0
C31 H31A . 0.98
C31 H31B . 0.98
C31 H31C . 0.98
C32 H32A . 0.98
C32 H32B . 0.98
C32 H32C . 0.98
C31A C30A . 1.54(2)
C31A H31D . 0.98
C31A H31E . 0.98
C31A H31F . 0.98
C30A C32A . 1.50(2)
C30A H30A . 1.0
C32A H32D . 0.98
C32A H32E . 0.98
C32A H32F . 0.98
O1 C34A . 1.306(8)
O1 C35 . 1.362(10)
O1 C34 . 1.376(7)
O1 C35A . 1.396(12)
C33 C34 . 1.469(8)
C33 C34A . 1.544(10)
C33 H33A . 0.98
C33 H33B . 0.98
C33 H33C . 0.98
C33 H33D . 0.98
C33 H33E . 0.98
C33 H33F . 0.98
C34 H34A . 0.99
C34 H34B . 0.99
C35 C36 . 1.436(17)
C35 H35A . 0.99
C35 H35B . 0.99
C36 H36A . 0.98
C36 H36B . 0.98
C36 H36C . 0.98
C34A H34C . 0.99
C34A H34D . 0.99
C35A C36A . 1.493(19)
C35A H35C . 0.99
C35A H35D . 0.99
C36A H36D . 0.98
C36A H36E . 0.98
C36A H36F . 0.98
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C1 N1 N2 C6 . . 0.1(3)
V1 N1 N2 C6 . . 179.3(2)
C1 N1 N2 C7 . . -173.7(3)
V1 N1 N2 C7 . . 5.5(4)
C27 N4 N5 C29 . . 0.6(3)
C25 N4 N5 C29 . . -179.4(3)
C27 N4 N5 V1 . . -168.9(2)
C25 N4 N5 V1 . . 11.0(4)
N6 V1 N6 V1 2_566 2_566 -0.001(2)
N3 V1 N6 V1 . 2_566 177.57(9)
N1 V1 N6 V1 . 2_566 92.52(10)
N5 V1 N6 V1 . 2_566 -95.16(10)
N2 N1 C1 C5 . . -0.9(3)
V1 N1 C1 C5 . . 179.9(2)
N2 N1 C1 C2 . . 176.3(3)
V1 N1 C1 C2 . . -2.9(4)
N1 C1 C2 C3 . . 110.5(3)
C5 C1 C2 C3 . . -72.7(4)
N1 C1 C2 C4 . . -126.7(3)
C5 C1 C2 C4 . . 50.1(4)
N1 C1 C5 C6 . . 1.4(4)
C2 C1 C5 C6 . . -175.7(3)
N1 N2 C6 C5 . . 0.8(4)
C7 N2 C6 C5 . . 174.2(3)
C1 C5 C6 N2 . . -1.3(4)
C6 N2 C7 C8 . . 27.5(5)
N1 N2 C7 C8 . . -159.8(3)
C6 N2 C7 C16 . . -149.4(3)
N1 N2 C7 C16 . . 23.3(4)
C16 C7 C8 C9 . . 0.0(5)
N2 C7 C8 C9 . . -176.9(3)
C7 C8 C9 C14 . . -2.4(5)
C7 C8 C9 C10 . . 176.8(3)
C14 C9 C10 C13 . . 179.5(3)
C8 C9 C10 C13 . . 0.3(4)
C14 C9 C10 C11 . . 60.0(4)
C8 C9 C10 C11 . . -119.2(3)
C14 C9 C10 C12 . . -59.6(4)
C8 C9 C10 C12 . . 121.2(3)
C8 C9 C14 C15 . . 1.9(4)
C10 C9 C14 C15 . . -177.3(3)
C9 C14 C15 C16 . . 0.9(4)
C9 C14 C15 C17 . . -179.2(3)
C26 N3 C16 C7 . . -176.6(3)
V1 N3 C16 C7 . . -45.7(4)
C26 N3 C16 C15 . . 1.7(3)
V1 N3 C16 C15 . . 132.6(2)
C8 C7 C16 N3 . . -179.0(3)
N2 C7 C16 N3 . . -2.0(5)
C8 C7 C16 C15 . . 2.8(4)
N2 C7 C16 C15 . . 179.8(3)
C14 C15 C16 N3 . . 178.2(3)
C17 C15 C16 N3 . . -1.7(3)
C14 C15 C16 C7 . . -3.3(4)
C17 C15 C16 C7 . . 176.7(3)
C14 C15 C17 C18 . . 3.3(6)
C16 C15 C17 C18 . . -176.8(3)
C14 C15 C17 C26 . . -178.9(3)
C16 C15 C17 C26 . . 1.0(3)
C26 C17 C18 C19 . . -0.1(4)
C15 C17 C18 C19 . . 177.4(3)
C17 C18 C19 C24 . . -0.4(4)
C17 C18 C19 C20 . . -174.4(3)
C18 C19 C20 C21 . . 71.4(4)
C24 C19 C20 C21 . . -102.3(4)
C18 C19 C20 C22 . . -49.1(4)
C24 C19 C20 C22 . . 137.2(3)
C18 C19 C20 C23 . . -169.7(3)
C24 C19 C20 C23 . . 16.5(4)
C18 C19 C24 C25 . . 0.5(5)
C20 C19 C24 C25 . . 174.4(3)
C19 C24 C25 C26 . . -0.2(5)
C19 C24 C25 N4 . . 179.1(3)
C27 N4 C25 C24 . . -33.0(5)
N5 N4 C25 C24 . . 147.1(3)
C27 N4 C25 C26 . . 146.3(3)
N5 N4 C25 C26 . . -33.6(4)
C16 N3 C26 C25 . . 176.6(3)
V1 N3 C26 C25 . . 46.0(4)
C16 N3 C26 C17 . . -1.0(3)
V1 N3 C26 C17 . . -131.6(2)
C24 C25 C26 N3 . . -177.7(3)
N4 C25 C26 N3 . . 3.0(5)
C24 C25 C26 C17 . . -0.2(4)
N4 C25 C26 C17 . . -179.5(3)
C18 C17 C26 N3 . . 178.2(3)
C15 C17 C26 N3 . . 0.0(3)
C18 C17 C26 C25 . . 0.4(4)
C15 C17 C26 C25 . . -177.8(3)
N5 N4 C27 C28 . . -0.7(4)
C25 N4 C27 C28 . . 179.4(3)
N4 C27 C28 C29 . . 0.5(4)
N4 N5 C29 C28 . . -0.3(4)
V1 N5 C29 C28 . . 168.2(2)
N4 N5 C29 C30A . . 166.5(7)
V1 N5 C29 C30A . . -25.0(8)
N4 N5 C29 C30 . . -166.6(6)
V1 N5 C29 C30 . . 1.9(7)
C27 C28 C29 N5 . . -0.1(4)
C27 C28 C29 C30A . . -167.0(8)
C27 C28 C29 C30 . . 165.6(6)
N5 C29 C30 C31 . . 98.6(11)
C28 C29 C30 C31 . . -65.4(12)
N5 C29 C30 C32 . . -138.2(8)
C28 C29 C30 C32 . . 57.7(11)
N5 C29 C30A C32A . . -130.4(13)
C28 C29 C30A C32A . . 34.6(17)
N5 C29 C30A C31A . . 106.4(13)
C28 C29 C30A C31A . . -88.6(14)
C35 O1 C34 C33 . . 170.4(7)
C34 O1 C35 C36 . . -177.9(9)
C35A O1 C34A C33 . . -178.9(8)
C34A O1 C35A C36A . . -177.2(10)
