#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/53/4105312.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_4105312
loop_
_publ_author_name
'Heather A. Spinney'
'Nicholas A. Piro'
'Christopher C. Cummins'
_publ_section_title
;
 Triple-Bond Reactivity of an AsP Complex Intermediate: Synthesis Stemming
 from Molecular Arsenic, As4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16233
_journal_page_last               16243
_journal_paper_doi               10.1021/ja906550h
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C45.5 H74 As N3 Na Nb O'
_chemical_formula_weight         869.89
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6006(10)
_cell_length_b                   11.2495(5)
_cell_length_c                   22.3478(10)
_cell_measurement_reflns_used    7280
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.25
_cell_volume                     4659.3(4)
_computing_cell_refinement       'SAINT 5 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART 5 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT 5 (Bruker-AXS, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'omega and phi 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            87526
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.7522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       shard
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         13053
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+2.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                10511
_reflns_number_total             13053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906550h_si_001_6.cif
_cod_data_source_block           06109b
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C91 H148 As2 N6 Na2 Nb2 O2'
_cod_original_formula_weight         1739.79
_cod_original_formula_units_Z            2
_cod_database_code               4105312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Nb1 Nb 0.849551(8) 1.085581(14) 0.565173(8) 0.02070(5) Uani 1 1 d . . .
As1 As 0.964600(10) 1.055723(19) 0.574591(10) 0.02806(6) Uani 1 1 d . . .
N1 N 0.79608(8) 1.17010(14) 0.47775(7) 0.0233(3) Uani 1 1 d . . .
C11 C 0.80152(10) 1.14163(16) 0.41789(9) 0.0251(4) Uani 1 1 d . A .
C12 C 0.85684(10) 1.18874(18) 0.40493(10) 0.0286(4) Uani 1 1 d . A .
H12 H 0.8901 1.2430 0.4356 0.034 Uiso 1 1 calc R . .
C13 C 0.86404(12) 1.1575(2) 0.34773(11) 0.0386(5) Uani 1 1 d . A .
C131 C 0.92330(14) 1.2109(3) 0.33428(13) 0.0543(7) Uani 1 1 d . . .
H13A H 0.9044 1.2792 0.3044 0.081 Uiso 1 1 calc R . .
H13B H 0.9415 1.1512 0.3134 0.081 Uiso 1 1 calc R . .
H13C H 0.9627 1.2371 0.3763 0.081 Uiso 1 1 calc R . .
C14 C 0.81593(15) 1.0761(2) 0.30420(11) 0.0478(6) Uani 1 1 d . A .
H14 H 0.8213 1.0525 0.2658 0.057 Uiso 1 1 calc R . .
C15 C 0.76026(14) 1.0283(2) 0.31558(11) 0.0476(6) Uani 1 1 d . A .
C151 C 0.7088(2) 0.9361(3) 0.26943(15) 0.0825(11) Uani 1 1 d . . .
H15A H 0.7166 0.9288 0.2294 0.124 Uiso 1 1 calc R . .
H15B H 0.6589 0.9609 0.2569 0.124 Uiso 1 1 calc R . .
H15C H 0.7177 0.8592 0.2922 0.124 Uiso 1 1 calc R . .
C16 C 0.75283(12) 1.0631(2) 0.37238(10) 0.0349(5) Uani 1 1 d . A .
H16 H 0.7140 1.0326 0.3799 0.042 Uiso 1 1 calc R . .
C17 C 0.73217(10) 1.23940(18) 0.46960(10) 0.0295(4) Uani 1 1 d . . .
H17A H 0.7254 1.2308 0.5106 0.035 Uiso 1 1 calc R . .
H17B H 0.6894 1.2041 0.4327 0.035 Uiso 1 1 calc R . .
C18 C 0.73414(12) 1.3729(2) 0.45541(10) 0.0368(5) Uani 1 1 d . . .
C181 C 0.67219(17) 1.4301(3) 0.46542(14) 0.0610(8) Uani 1 1 d . . .
H18A H 0.6795 1.4172 0.5113 0.091 Uiso 1 1 calc R . .
H18B H 0.6264 1.3941 0.4347 0.091 Uiso 1 1 calc R . .
H18C H 0.6710 1.5156 0.4567 0.091 Uiso 1 1 calc R . .
C182 C 0.80554(16) 1.4269(2) 0.50390(13) 0.0503(7) Uani 1 1 d . . .
H18D H 0.8047 1.5129 0.4965 0.075 Uiso 1 1 calc R . .
H18E H 0.8450 1.3912 0.4968 0.075 Uiso 1 1 calc R . .
H18F H 0.8130 1.4114 0.5496 0.075 Uiso 1 1 calc R . .
C183 C 0.72213(13) 1.3959(2) 0.38365(11) 0.0422(5) Uani 1 1 d . . .
H18G H 0.7170 1.4815 0.3747 0.063 Uiso 1 1 calc R . .
H18H H 0.6782 1.3550 0.3528 0.063 Uiso 1 1 calc R . .
H18I H 0.7635 1.3659 0.3776 0.063 Uiso 1 1 calc R . .
N2 N 0.80893(9) 0.91465(14) 0.55319(8) 0.0272(3) Uani 1 1 d . . .
C21 C 0.73602(11) 0.90263(18) 0.50518(9) 0.0305(4) Uani 1 1 d . . .
C22 C 0.71273(13) 0.81814(19) 0.45350(10) 0.0392(5) Uani 1 1 d . . .
H22 H 0.7459 0.7611 0.4518 0.047 Uiso 1 1 calc R . .
C23 C 0.64123(14) 0.8175(2) 0.40475(11) 0.0475(6) Uani 1 1 d . . .
C231 C 0.61684(18) 0.7246(2) 0.35027(12) 0.0687(10) Uani 1 1 d . . .
H23A H 0.5963 0.6565 0.3634 0.103 Uiso 1 1 calc R . .
H23B H 0.6582 0.6983 0.3431 0.103 Uiso 1 1 calc R . .
H23C H 0.5802 0.7589 0.3090 0.103 Uiso 1 1 calc R . .
C24 C 0.59287(13) 0.9013(2) 0.40634(12) 0.0477(6) Uani 1 1 d . . .
H24 H 0.5448 0.9015 0.3723 0.057 Uiso 1 1 calc R . .
C25 C 0.61359(12) 0.9851(2) 0.45693(11) 0.0403(5) Uani 1 1 d . . .
C251 C 0.56182(12) 1.0755(2) 0.46136(13) 0.0493(6) Uani 1 1 d . . .
H25A H 0.5783 1.1556 0.4576 0.074 Uiso 1 1 calc R . .
H25B H 0.5599 1.0674 0.5042 0.074 Uiso 1 1 calc R . .
H25C H 0.5136 1.0622 0.4252 0.074 Uiso 1 1 calc R . .
C26 C 0.68484(11) 0.98347(19) 0.50618(10) 0.0326(4) Uani 1 1 d . . .
H26 H 0.6990 1.0392 0.5416 0.039 Uiso 1 1 calc R . .
C27 C 0.85042(11) 0.80366(17) 0.57675(9) 0.0308(4) Uani 1 1 d . . .
H27A H 0.8999 0.8169 0.5813 0.037 Uiso 1 1 calc R . .
H27B H 0.8278 0.7414 0.5426 0.037 Uiso 1 1 calc R . .
C28 C 0.85546(12) 0.75720(19) 0.64439(10) 0.0347(5) Uani 1 1 d . . .
C281 C 0.78044(13) 0.7407(3) 0.64085(13) 0.0514(7) Uani 1 1 d . . .
H28A H 0.7536 0.6824 0.6062 0.077 Uiso 1 1 calc R . .
H28B H 0.7548 0.8168 0.6302 0.077 Uiso 1 1 calc R . .
H28C H 0.7848 0.7121 0.6839 0.077 Uiso 1 1 calc R . .
C282 C 0.89575(15) 0.6385(2) 0.65858(12) 0.0497(6) Uani 1 1 d . . .
H28D H 0.9437 0.6506 0.6604 0.075 Uiso 1 1 calc R . .
H28E H 0.8686 0.5819 0.6231 0.075 Uiso 1 1 calc R . .
H28F H 0.9007 0.6071 0.7013 0.075 Uiso 1 1 calc R . .
C283 C 0.89947(11) 0.84353(19) 0.70020(10) 0.0324(4) Uani 1 1 d . . .
H28G H 0.9031 0.8129 0.7426 0.049 Uiso 1 1 calc R . .
H28H H 0.8756 0.9213 0.6912 0.049 Uiso 1 1 calc R . .
H28I H 0.9479 0.8519 0.7026 0.049 Uiso 1 1 calc R . .
N3 N 0.86238(8) 1.19049(14) 0.64501(7) 0.0234(3) Uani 1 1 d . . .
C31 C 0.79914(10) 1.20980(17) 0.65435(8) 0.0239(4) Uani 1 1 d . . .
C32 C 0.75946(10) 1.11136(18) 0.65779(9) 0.0275(4) Uani 1 1 d . . .
H32 H 0.7779 1.0339 0.6581 0.033 Uiso 1 1 calc R . .
C33 C 0.69340(11) 1.1237(2) 0.66077(10) 0.0319(4) Uani 1 1 d . . .
C331 C 0.65175(12) 1.0144(2) 0.66278(13) 0.0444(5) Uani 1 1 d . . .
H33A H 0.6099 1.0383 0.6698 0.067 Uiso 1 1 calc R . .
H33B H 0.6830 0.9626 0.6993 0.067 Uiso 1 1 calc R . .
H33C H 0.6354 0.9715 0.6205 0.067 Uiso 1 1 calc R . .
C34 C 0.66780(11) 1.2369(2) 0.66206(10) 0.0351(5) Uani 1 1 d . . .
H34 H 0.6226 1.2464 0.6634 0.042 Uiso 1 1 calc R . .
C35 C 0.70691(11) 1.3369(2) 0.66143(10) 0.0332(4) Uani 1 1 d . . .
C351 C 0.67956(14) 1.4598(2) 0.66602(13) 0.0463(6) Uani 1 1 d . . .
H35A H 0.6926 1.4786 0.7127 0.069 Uiso 1 1 calc R . .
H35B H 0.6270 1.4619 0.6405 0.069 Uiso 1 1 calc R . .
H35C H 0.7014 1.5183 0.6479 0.069 Uiso 1 1 calc R . .
C36 C 0.77203(11) 1.32338(18) 0.65740(9) 0.0296(4) Uani 1 1 d . . .
H36 H 0.7986 1.3919 0.6567 0.035 Uiso 1 1 calc R . .
C37 C 0.92367(10) 1.27132(17) 0.68117(9) 0.0270(4) Uani 1 1 d . . .
H37A H 0.9043 1.3523 0.6797 0.032 Uiso 1 1 calc R . .
H37B H 0.9541 1.2739 0.6570 0.032 Uiso 1 1 calc R . .
C381 C 1.02979(13) 1.3377(2) 0.78178(12) 0.0473(6) Uani 1 1 d . . .
H38A H 1.0062 1.4142 0.7799 0.071 Uiso 1 1 calc R . .
H38B H 1.0565 1.3417 0.7548 0.071 Uiso 1 1 calc R . .
H38C H 1.0632 1.3198 0.8280 0.071 Uiso 1 1 calc R . .
C38 C 0.97254(11) 1.23959(18) 0.75473(10) 0.0314(4) Uani 1 1 d . . .
C382 C 1.01024(13) 1.1209(2) 0.75932(12) 0.0475(6) Uani 1 1 d . . .
H38D H 1.0411 1.1023 0.8061 0.071 Uiso 1 1 calc R . .
H38E H 1.0398 1.1260 0.7350 0.071 Uiso 1 1 calc R . .
H38F H 0.9740 1.0582 0.7398 0.071 Uiso 1 1 calc R . .
C383 C 0.93030(13) 1.2340(2) 0.79607(11) 0.0449(6) Uani 1 1 d . . .
H38G H 0.8941 1.1706 0.7790 0.067 Uiso 1 1 calc R . .
H38H H 0.9061 1.3102 0.7932 0.067 Uiso 1 1 calc R . .
H38I H 0.9634 1.2174 0.8426 0.067 Uiso 1 1 calc R . .
Na1 Na 0.89811(4) 0.94897(7) 0.43881(4) 0.03069(17) Uani 1 1 d . . .
O1T O 0.8836(6) 0.7461(10) 0.4272(4) 0.0371(15) Uani 0.544(6) 1 d PDU A 1
C1T C 0.9453(3) 0.6929(5) 0.4819(3) 0.0381(11) Uani 0.544(6) 1 d PDU A 1
H1T1 H 0.9293 0.6384 0.5076 0.046 Uiso 0.544(6) 1 calc PR A 1
H1T2 H 0.9765 0.7550 0.5122 0.046 Uiso 0.544(6) 1 calc PR A 1
C2T C 0.9854(3) 0.6254(4) 0.4502(2) 0.0503(14) Uani 0.544(6) 1 d PDU A 1
H2T1 H 1.0135 0.5586 0.4785 0.060 Uiso 0.544(6) 1 calc PR A 1
H2T2 H 1.0181 0.6781 0.4404 0.060 Uiso 0.544(6) 1 calc PR A 1
C3T C 0.9229(7) 0.5812(8) 0.3866(5) 0.056(2) Uani 0.544(6) 1 d PDU A 1
H3T1 H 0.9390 0.5620 0.3520 0.067 Uiso 0.544(6) 1 calc PR A 1
H3T2 H 0.8998 0.5103 0.3952 0.067 Uiso 0.544(6) 1 calc PR A 1
C4T C 0.8722(4) 0.6874(5) 0.3667(3) 0.0531(16) Uani 0.544(6) 1 d PDU A 1
H4T1 H 0.8833 0.7416 0.3375 0.064 Uiso 0.544(6) 1 calc PR A 1
H4T2 H 0.8215 0.6610 0.3427 0.064 Uiso 0.544(6) 1 calc PR A 1
O1TB O 0.8679(9) 0.7489(10) 0.3952(7) 0.034(3) Uani 0.168(5) 1 d PDU A 2
C1TB C 0.8602(11) 0.6464(12) 0.4282(10) 0.063(4) Uani 0.168(5) 1 d PDU A 2
H1T3 H 0.8091 0.6209 0.4084 0.076 Uiso 0.168(5) 1 calc PR A 2
H1T4 H 0.8755 0.6639 0.4759 0.076 Uiso 0.168(5) 1 calc PR A 2
C2TB C 0.9068(9) 0.5489(12) 0.4207(9) 0.046(3) Uani 0.168(5) 1 d PDU A 2
H2T3 H 0.8772 0.4792 0.3975 0.056 Uiso 0.168(5) 1 calc PR A 2
H2T4 H 0.9442 0.5235 0.4647 0.056 Uiso 0.168(5) 1 calc PR A 2
C3TB C 0.9407(12) 0.6054(18) 0.3796(13) 0.041(4) Uani 0.168(5) 1 d PDU A 2
H3T3 H 0.9421 0.5491 0.3462 0.049 Uiso 0.168(5) 1 calc PR A 2
H3T4 H 0.9903 0.6332 0.4082 0.049 Uiso 0.168(5) 1 calc PR A 2
C4TB C 0.8906(12) 0.7093(14) 0.3466(8) 0.041(4) Uani 0.168(5) 1 d PDU A 2
H4T3 H 0.9163 0.7733 0.3353 0.049 Uiso 0.168(5) 1 calc PR A 2
H4T4 H 0.8488 0.6834 0.3054 0.049 Uiso 0.168(5) 1 calc PR A 2
O1TC O 0.8675(13) 0.757(2) 0.4195(7) 0.047(3) Uani 0.289(6) 1 d PDU A 3
C1TC C 0.9216(7) 0.6684(9) 0.4542(6) 0.048(2) Uani 0.289(6) 1 d PDU A 3
H1T5 H 0.9070 0.6201 0.4832 0.058 Uiso 0.289(6) 1 calc PR A 3
H1T6 H 0.9682 0.7074 0.4822 0.058 Uiso 0.289(6) 1 calc PR A 3
C2TC C 0.9292(17) 0.591(2) 0.4029(8) 0.073(5) Uani 0.289(6) 1 d PDU A 3
H2T5 H 0.9068 0.5121 0.4005 0.088 Uiso 0.289(6) 1 calc PR A 3
H2T6 H 0.9805 0.5797 0.4128 0.088 Uiso 0.289(6) 1 calc PR A 3
C3TC C 0.8894(7) 0.6600(13) 0.3389(6) 0.069(4) Uani 0.289(6) 1 d PDU A 3
H3T5 H 0.9218 0.7172 0.3317 0.082 Uiso 0.289(6) 1 calc PR A 3
H3T6 H 0.8682 0.6060 0.3002 0.082 Uiso 0.289(6) 1 calc PR A 3
C4TC C 0.8314(6) 0.7236(10) 0.3506(6) 0.061(3) Uani 0.289(6) 1 d PDU A 3
H4T5 H 0.8139 0.7946 0.3218 0.073 Uiso 0.289(6) 1 calc PR A 3
H4T6 H 0.7900 0.6703 0.3422 0.073 Uiso 0.289(6) 1 calc PR A 3
C1S C 0.9279(5) 1.2246(9) -0.0291(4) 0.107(3) Uani 0.50 1 d PU B -1
H1S1 H 0.8863 1.2569 -0.0242 0.161 Uiso 0.50 1 calc PR B -1
H1S2 H 0.9156 1.2155 -0.0765 0.161 Uiso 0.50 1 calc PR B -1
H1S3 H 0.9689 1.2790 -0.0086 0.161 Uiso 0.50 1 calc PR B -1
C2S C 0.9434(5) 1.1309(11) -0.0026(6) 0.073(2) Uani 0.50 1 d PU B -1
H2S1 H 0.8995 1.0809 -0.0185 0.087 Uiso 0.50 1 calc PR B -1
H2S2 H 0.9608 1.1423 0.0459 0.087 Uiso 0.50 1 calc PR B -1
C3S C 0.9952(8) 1.0719(16) -0.0135(9) 0.089(4) Uani 0.50 1 d PU B -1
H3S1 H 1.0432 1.1077 0.0132 0.107 Uiso 0.50 1 calc PR B -1
H3S2 H 0.9848 1.0766 -0.0611 0.107 Uiso 0.50 1 calc PR B -1
C4S C 0.9944(8) 0.9504(16) 0.0055(7) 0.084(4) Uani 0.50 1 d PU B -1
H4S1 H 0.9429 0.9291 -0.0102 0.101 Uiso 0.50 1 calc PR B -1
H4S2 H 1.0157 0.9502 0.0547 0.101 Uiso 0.50 1 calc PR B -1
C5S C 1.0325(6) 0.8362(12) -0.0156(7) 0.094(3) Uani 0.50 1 d PU B -1
H5S1 H 1.0237 0.7624 0.0030 0.141 Uiso 0.50 1 calc PR B -1
H5S2 H 1.0846 0.8496 0.0020 0.141 Uiso 0.50 1 calc PR B -1
H5S3 H 1.0115 0.8297 -0.0642 0.141 Uiso 0.50 1 calc PR B -1
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 '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
N1 Nb1 N3 112.28(6) . .
N1 Nb1 N2 107.13(6) . .
N3 Nb1 N2 122.50(6) . .
N1 Nb1 As1 105.18(4) . .
N3 Nb1 As1 105.43(4) . .
N2 Nb1 As1 102.57(5) . .
N1 Nb1 Na1 70.89(4) . .
N3 Nb1 Na1 157.07(4) . .
N2 Nb1 Na1 75.22(5) . .
As1 Nb1 Na1 53.361(14) . .
Nb1 As1 Na1 167.666(18) . 3_776
Nb1 As1 Na1 88.207(17) . .
Na1 As1 Na1 85.69(2) 3_776 .
C11 N1 C17 115.79(14) . .
C11 N1 Nb1 124.76(11) . .
C17 N1 Nb1 116.82(12) . .
C16 C11 C12 118.88(18) . .
C16 C11 N1 120.13(18) . .
C12 C11 N1 120.95(17) . .
C16 C11 Na1 82.24(12) . .
C12 C11 Na1 75.36(11) . .
N1 C11 Na1 110.68(11) . .
C13 C12 C11 121.2(2) . .
C13 C12 Na1 82.27(12) . .
C11 C12 Na1 76.11(11) . .
C14 C13 C12 118.6(2) . .
C14 C13 C131 121.1(2) . .
C12 C13 C131 120.2(2) . .
C14 C13 Na1 80.91(14) . .
C12 C13 Na1 70.12(11) . .
C131 C13 Na1 118.74(13) . .
C15 C14 C13 121.4(2) . .
C15 C14 Na1 77.72(14) . .
C13 C14 Na1 72.70(12) . .
C14 C15 C16 119.0(2) . .
C14 C15 C151 121.8(2) . .
C16 C15 C151 119.1(3) . .
C14 C15 Na1 76.37(14) . .
C16 C15 Na1 72.26(13) . .
C151 C15 Na1 120.2(2) . .
C11 C16 C15 120.8(2) . .
C11 C16 Na1 70.32(11) . .
C15 C16 Na1 81.27(14) . .
N1 C17 C18 116.10(17) . .
C182 C18 C181 109.7(2) . .
C182 C18 C183 110.0(2) . .
C181 C18 C183 108.52(18) . .
C182 C18 C17 110.32(17) . .
C181 C18 C17 106.4(2) . .
C183 C18 C17 111.92(18) . .
C21 N2 C27 116.48(16) . .
C21 N2 Nb1 114.90(12) . .
C27 N2 Nb1 127.07(13) . .
C26 C21 C22 117.53(19) . .
C26 C21 N2 118.78(17) . .
C22 C21 N2 123.6(2) . .
C23 C22 C21 120.5(2) . .
C24 C23 C22 120.1(2) . .
C24 C23 C231 120.1(2) . .
C22 C23 C231 119.8(3) . .
C23 C24 C25 121.0(2) . .
C24 C25 C26 118.4(2) . .
C24 C25 C251 122.4(2) . .
C26 C25 C251 119.1(2) . .
C25 C26 C21 122.3(2) . .
N2 C27 C28 114.39(17) . .
C281 C28 C283 110.3(2) . .
C281 C28 C282 110.5(2) . .
C283 C28 C282 108.10(17) . .
C281 C28 C27 110.72(17) . .
C283 C28 C27 110.06(17) . .
C282 C28 C27 107.09(19) . .
C31 N3 C37 116.37(14) . .
C31 N3 Nb1 115.81(11) . .
C37 N3 Nb1 125.65(12) . .
C32 C31 C36 117.54(17) . .
C32 C31 N3 118.80(16) . .
C36 C31 N3 123.60(17) . .
C33 C32 C31 121.91(19) . .
C34 C33 C32 118.7(2) . .
C34 C33 C331 121.45(19) . .
C32 C33 C331 119.9(2) . .
C33 C34 C35 121.20(19) . .
C34 C35 C36 119.49(19) . .
C34 C35 C351 120.3(2) . .
C36 C35 C351 120.2(2) . .
C35 C36 C31 121.10(19) . .
N3 C37 C38 116.30(16) . .
C383 C38 C382 109.4(2) . .
C383 C38 C381 109.62(19) . .
C382 C38 C381 108.78(19) . .
C383 C38 C37 112.01(17) . .
C382 C38 C37 110.44(17) . .
C381 C38 C37 106.52(17) . .
O1TC Na1 O1T 8.0(7) . .
O1TC Na1 O1TB 12.9(6) . .
O1T Na1 O1TB 15.4(4) . .
O1TC Na1 C12 147.3(4) . .
O1T Na1 C12 154.93(19) . .
O1TB Na1 C12 141.5(4) . .
O1TC Na1 C11 125.9(5) . .
O1T Na1 C11 133.7(3) . .
O1TB Na1 C11 127.2(4) . .
C12 Na1 C11 28.53(5) . .
O1TC Na1 As1 99.4(6) . 3_776
O1T Na1 As1 93.1(3) . 3_776
O1TB Na1 As1 91.8(4) . 3_776
C12 Na1 As1 100.25(5) . 3_776
C11 Na1 As1 128.78(5) . 3_776
O1TC Na1 C13 131.7(4) . .
O1T Na1 C13 136.3(2) . .
O1TB Na1 C13 120.9(3) . .
C12 Na1 C13 27.61(6) . .
C11 Na1 C13 49.30(6) . .
As1 Na1 C13 84.03(5) 3_776 .
O1TC Na1 As1 123.3(5) . .
O1T Na1 As1 119.5(2) . .
O1TB Na1 As1 134.9(3) . .
C12 Na1 As1 80.75(5) . .
C11 Na1 As1 80.66(4) . .
As1 Na1 As1 94.31(2) 3_776 .
C13 Na1 As1 104.14(5) . .
O1TC Na1 C16 100.5(5) . .
O1T Na1 C16 108.5(3) . .
O1TB Na1 C16 100.0(4) . .
C12 Na1 C16 48.63(6) . .
C11 Na1 C16 27.44(6) . .
As1 Na1 C16 138.46(5) 3_776 .
C13 Na1 C16 55.72(6) . .
As1 Na1 C16 104.36(5) . .
O1TC Na1 C1T 34.5(4) . .
O1T Na1 C1T 27.05(19) . .
O1TB Na1 C1T 40.8(4) . .
C12 Na1 C1T 177.46(11) . .
C11 Na1 C1T 150.97(11) . .
As1 Na1 C1T 80.17(10) 3_776 .
C13 Na1 C1T 154.65(11) . .
As1 Na1 C1T 96.73(10) . .
C16 Na1 C1T 132.29(12) . .
O1TC Na1 C14 105.7(4) . .
O1T Na1 C14 111.15(18) . .
O1TB Na1 C14 95.9(4) . .
C12 Na1 C14 47.50(6) . .
C11 Na1 C14 55.87(6) . .
As1 Na1 C14 92.94(6) 3_776 .
C13 Na1 C14 26.39(7) . .
As1 Na1 C14 128.20(6) . .
C16 Na1 C14 46.54(7) . .
C1T Na1 C14 135.03(12) . .
O1TC Na1 C15 92.0(4) . .
O1T Na1 C15 99.31(19) . .
O1TB Na1 C15 86.3(4) . .
C12 Na1 C15 55.69(7) . .
C11 Na1 C15 47.92(6) . .
As1 Na1 C15 117.29(6) 3_776 .
C13 Na1 C15 46.84(7) . .
As1 Na1 C15 128.55(5) . .
C16 Na1 C15 26.48(6) . .
C1T Na1 C15 126.36(12) . .
C14 Na1 C15 25.91(7) . .
C4T O1T C1T 109.1(5) . .
C4T O1T Na1 121.6(8) . .
C1T O1T Na1 106.9(6) . .
O1T C1T C2T 105.7(5) . .
O1T C1T Na1 46.0(5) . .
C2T C1T Na1 119.3(3) . .
C1T C2T C3T 100.9(6) . .
C4T C3T C2T 102.1(6) . .
O1T C4T C3T 106.2(6) . .
C1TB O1TB C4TB 106.9(11) . .
C1TB O1TB Na1 128.0(10) . .
C4TB O1TB Na1 118.9(10) . .
O1TB C1TB C2TB 108.2(10) . .
C1TB C2TB C3TB 104.2(10) . .
C2TB C3TB C4TB 102.8(11) . .
O1TB C4TB C3TB 104.4(12) . .
C4TC O1TC C1TC 108.3(11) . .
C4TC O1TC Na1 115.2(16) . .
C1TC O1TC Na1 118.3(16) . .
O1TC C1TC C2TC 107.7(10) . .
C1TC C2TC C3TC 103.2(10) . .
C4TC C3TC C2TC 102.9(10) . .
O1TC C4TC C3TC 103.3(10) . .
C1S C2S C3S 113.9(14) . .
C2S C3S C4S 107.4(12) . .
C3S C4S C5S 125.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 N1 2.0137(15) .
Nb1 N3 2.0577(15) .
Nb1 N2 2.0673(16) .
Nb1 As1 2.3106(3) .
Nb1 Na1 3.7154(8) .
As1 Na1 2.9717(9) 3_776
As1 Na1 2.9828(8) .
N1 C11 1.427(2) .
N1 C17 1.471(2) .
C11 C16 1.390(3) .
C11 C12 1.397(3) .
C11 Na1 2.8396(19) .
C12 C13 1.395(3) .
C12 Na1 2.830(2) .
C13 C14 1.388(4) .
C13 C131 1.504(3) .
C13 Na1 2.982(2) .
C14 C15 1.387(4) .
C14 Na1 3.084(2) .
C15 C16 1.399(3) .
C15 C151 1.519(4) .
C15 Na1 3.101(3) .
C16 Na1 2.988(2) .
C17 C18 1.539(3) .
C18 C182 1.522(3) .
C18 C181 1.530(3) .
C18 C183 1.534(3) .
N2 C21 1.421(2) .
N2 C27 1.474(2) .
C21 C26 1.400(3) .
C21 C22 1.408(3) .
C22 C23 1.398(3) .
C23 C24 1.383(4) .
C23 C231 1.514(3) .
C24 C25 1.388(4) .
C25 C26 1.398(3) .
C25 C251 1.508(4) .
C27 C28 1.559(3) .
C28 C281 1.524(3) .
C28 C283 1.527(3) .
C28 C282 1.530(3) .
N3 C31 1.423(2) .
N3 C37 1.477(2) .
C31 C32 1.398(3) .
C31 C36 1.408(3) .
C32 C33 1.398(3) .
C33 C34 1.384(3) .
C33 C331 1.511(3) .
C34 C35 1.387(3) .
C35 C36 1.392(3) .
C35 C351 1.512(3) .
C37 C38 1.549(3) .
C381 C38 1.533(3) .
C38 C383 1.522(3) .
C38 C382 1.525(3) .
Na1 O1TC 2.24(3) .
Na1 O1T 2.301(12) .
Na1 O1TB 2.423(11) .
Na1 As1 2.9717(9) 3_776
Na1 C1T 3.059(5) .
O1T C4T 1.429(8) .
O1T C1T 1.454(7) .
C1T C2T 1.508(6) .
C2T C3T 1.526(11) .
C3T C4T 1.519(8) .
O1TB C1TB 1.415(12) .
O1TB C4TB 1.429(12) .
C1TB C2TB 1.514(13) .
C2TB C3TB 1.515(15) .
C3TB C4TB 1.521(14) .
O1TC C4TC 1.436(13) .
O1TC C1TC 1.440(11) .
C1TC C2TC 1.502(13) .
C2TC C3TC 1.515(17) .
C3TC C4TC 1.510(12) .
C1S C2S 1.182(15) .
C2S C3S 1.366(19) .
C3S C4S 1.433(10) .
C4S C5S 1.68(2) .
