#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:04:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017404.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_7017404
loop_
_publ_author_name
'Izod, Keith'
'Watson, James M.'
'Clegg, William'
'Harrington, Ross W.'
_publ_section_title
;
 Synthesis, structures and stabilities of thioanisole-functionalised
 phosphido-borane complexes of the alkali metals.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11712
_journal_page_last               11718
_journal_paper_doi               10.1039/c1dt11368b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C20 H45 B N2 Na P S Si2'
_chemical_formula_sum            'C20 H45 B N2 Na P S Si2'
_chemical_formula_weight         466.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.397(7)
_cell_angle_beta                 104.760(7)
_cell_angle_gamma                97.552(6)
_cell_formula_units_Z            4
_cell_length_a                   11.3566(9)
_cell_length_b                   13.2652(10)
_cell_length_c                   21.1564(18)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.65
_cell_measurement_theta_min      2.76
_cell_volume                     3040.9(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice ω scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.2516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.698
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4259
_reflns_number_total             10697
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt11368b.txt
_cod_data_source_block           ki385_compound_11
_cod_database_code               7017404
#BEGIN Tags that were not found in dictionaries:
_computing_special_details
;
TITL ki385 in P-1
CELL 0.71073 11.3566 13.2652 21.1564 93.397 104.760 97.552
ZERR 4.00 0.0009 0.0010 0.0018 0.007 0.007 0.006
LATT 1
SFAC C H B N NA SI P S
UNIT 80 180 4 8 4 8 4 4

REM colourless block
SIZE 0.12 0.10 0.08
TEMP -123
OMIT -3 50

REM unidentified disordered solved treated by squeeze

L.S. 8
BOND $H
ACTA
FMAP 2
PLAN 10
EQIV $1 x, y+1, z
EQIV $2 x, y-1, z
FREE B1 NA2_$2
FREE B2 NA1
FREE NA2 B1_$1
BIND NA2 H1A_$1
BIND NA2 H1B_$1
BIND NA2 H1C_$1

REM EXTI 0.000000
WGHT 0.031900
FVAR 2.19523
P1 7 1.005115 1.176837 0.200608 11.00000 0.02683 0.02065 =
0.02546 0.00254 0.00955 0.00565
P2 7 1.061880 1.699342 0.325368 11.00000 0.02381 0.01984 =
0.02657 -0.00123 0.00566 0.00455
S1 8 0.954540 1.372419 0.127818 11.00000 0.04497 0.02159 =
0.03117 0.00365 0.01503 0.01173
S2 8 1.081312 1.916421 0.401353 11.00000 0.04608 0.02177 =
0.03499 0.00137 0.00630 0.00817
SI1 6 0.725863 1.076624 0.119053 11.00000 0.03453 0.03614 =
0.03255 -0.00119 0.00935 -0.00088
SI2 6 0.801713 1.147433 0.272624 11.00000 0.02866 0.03684 =
0.02918 0.00334 0.01390 0.00734
SI3 6 0.852802 1.620346 0.398158 11.00000 0.03659 0.03144 =
0.03779 -0.00194 0.01454 0.00015
SI4 6 0.792593 1.641317 0.243524 11.00000 0.02371 0.03136 =
0.03718 -0.00349 0.00360 0.00768
B1 3 1.068976 1.053373 0.230387 11.00000 0.03607 0.02707 =
0.03558 0.00994 0.01656 0.01065
H1A 2 1.062394 1.048232 0.285381 11.00000 0.03536
H1B 2 1.170119 1.068148 0.230369 11.00000 0.03940
H1C 2 1.017367 0.980382 0.191006 11.00000 0.05954
B2 3 1.101318 1.568160 0.296137 11.00000 0.03182 0.01801 =
0.03976 0.00266 0.01281 0.00699
H2A 2 1.199986 1.582050 0.298099 11.00000 0.03148
H2B 2 1.047747 1.550644 0.239355 11.00000 0.03068
H2C 2 1.076191 1.502791 0.322685 11.00000 0.03178
NA1 5 1.142210 1.380395 0.260249 11.00000 0.02747 0.02335 =
0.03494 -0.00112 0.00867 0.00595
NA2 5 1.152285 1.885106 0.271532 11.00000 0.02916 0.02447 =
0.03767 0.00637 0.01282 0.00793
N1 4 1.316966 1.344496 0.354101 11.00000 0.02848 0.03070 =
0.03630 0.00183 0.00985 0.01258
N2 4 1.324416 1.387552 0.213956 11.00000 0.02701 0.03161 =
0.03468 0.00428 0.00697 0.00453
N3 4 1.380336 1.903507 0.325630 11.00000 0.02891 0.02839 =
0.03967 -0.00103 0.00705 0.00195
N4 4 1.245271 1.819258 0.183286 11.00000 0.03616 0.03321 =
0.03497 0.00559 0.01508 0.01258
C1 1 0.833518 1.161508 0.190694 11.00000 0.02005 0.01707 =
0.02193 0.00642 0.00339 0.00321
AFIX 13
H1 2 0.813565 1.231161 0.181106 11.00000 -1.20000
AFIX 0
C2 1 0.724610 1.128043 0.039632 11.00000 0.04165 0.06649 =
0.03261 -0.00098 -0.00430 -0.01198
AFIX 137
H2D 2 0.713385 1.200013 0.042468 11.00000 -1.50000
H2E 2 0.656795 1.089069 0.004990 11.00000 -1.50000
H2F 2 0.802987 1.122315 0.029320 11.00000 -1.50000
AFIX 0
C3 1 0.761442 0.943439 0.113295 11.00000 0.06283 0.03749 =
0.05532 -0.01651 0.00942 -0.00289
AFIX 137
H3A 2 0.704622 0.904299 0.074153 11.00000 -1.50000
H3B 2 0.752063 0.910972 0.152508 11.00000 -1.50000
H3C 2 0.846313 0.945147 0.110201 11.00000 -1.50000
AFIX 0
C4 1 0.562487 1.066987 0.123935 11.00000 0.04055 0.07696 =
0.05113 -0.01337 0.00635 -0.00305
AFIX 137
H4A 2 0.540022 1.135630 0.126838 11.00000 -1.50000
H4B 2 0.554053 1.033533 0.162962 11.00000 -1.50000
H4C 2 0.507883 1.026755 0.084560 11.00000 -1.50000
AFIX 0
C5 1 0.658814 1.203001 0.273566 11.00000 0.04238 0.06584 =
0.03958 0.00182 0.02179 0.01492
AFIX 137
H5A 2 0.656394 1.263706 0.249300 11.00000 -1.50000
H5B 2 0.659042 1.222147 0.319058 11.00000 -1.50000
H5C 2 0.586222 1.152230 0.252834 11.00000 -1.50000
AFIX 0
C6 1 0.780297 1.011072 0.290785 11.00000 0.03932 0.05687 =
0.04928 0.02133 0.02130 0.00566
AFIX 137
H6A 2 0.853826 0.980983 0.288951 11.00000 -1.50000
H6B 2 0.708391 0.973048 0.258188 11.00000 -1.50000
H6C 2 0.767443 1.007685 0.334738 11.00000 -1.50000
AFIX 0
C7 1 0.927638 1.219864 0.339305 11.00000 0.04737 0.06052 =
0.02440 -0.00279 0.01129 0.01247
AFIX 137
H7A 2 0.940766 1.291426 0.330133 11.00000 -1.50000
H7B 2 1.003412 1.190511 0.342114 11.00000 -1.50000
H7C 2 0.905579 1.216100 0.381062 11.00000 -1.50000
AFIX 0
C8 1 1.024469 1.185508 0.117616 11.00000 0.01621 0.02569 =
0.02691 0.00257 0.00367 0.00750
C9 1 1.068086 1.109983 0.086352 11.00000 0.03152 0.02218 =
0.03332 0.00289 0.01332 0.00424
AFIX 43
H9 2 1.078084 1.048110 0.106124 11.00000 -1.20000
AFIX 0
C10 1 1.097793 1.120747 0.027455 11.00000 0.03619 0.03131 =
0.03683 -0.00135 0.01551 0.01226
AFIX 43
H10 2 1.128503 1.067573 0.007465 11.00000 -1.20000
AFIX 0
C11 1 1.082072 1.210248 -0.001923 11.00000 0.04412 0.03369 =
0.02378 0.00222 0.01709 0.00353
AFIX 43
H11 2 1.102785 1.219359 -0.042190 11.00000 -1.20000
AFIX 0
C12 1 1.036167 1.286241 0.027523 11.00000 0.03406 0.02319 =
0.02995 0.00320 0.00784 0.00259
AFIX 43
H12 2 1.023433 1.346864 0.006663 11.00000 -1.20000
AFIX 0
C13 1 1.008653 1.275450 0.086530 11.00000 0.02158 0.02001 =
0.02437 -0.00284 0.00645 0.00406
C14 1 0.958664 1.477270 0.078176 11.00000 0.06179 0.02252 =
0.04570 0.00701 0.01945 0.01274
AFIX 137
H14A 2 0.906978 1.455520 0.033537 11.00000 -1.50000
H14B 2 1.043672 1.499409 0.076761 11.00000 -1.50000
H14C 2 0.927592 1.534135 0.097122 11.00000 -1.50000
AFIX 0
C15 1 1.327838 1.475663 0.176266 11.00000 0.05256 0.05099 =
0.05171 0.01511 0.01621 0.00740
AFIX 137
H15A 2 1.406436 1.486941 0.164656 11.00000 -1.50000
H15B 2 1.319485 1.536245 0.202655 11.00000 -1.50000
H15C 2 1.259899 1.463137 0.136103 11.00000 -1.50000
AFIX 0
C16 1 1.334851 1.296862 0.173725 11.00000 0.03832 0.04484 =
0.04230 -0.00537 0.01010 0.00512
AFIX 137
H16A 2 1.417851 1.303081 0.167273 11.00000 -1.50000
H16B 2 1.274028 1.291200 0.130986 11.00000 -1.50000
H16C 2 1.319642 1.235740 0.196047 11.00000 -1.50000
AFIX 0
C17 1 1.425389 1.407402 0.273599 11.00000 0.02134 0.03801 =
0.04363 -0.00606 0.00864 0.00125
AFIX 23
H17A 2 1.426994 1.476677 0.294278 11.00000 -1.20000
H17B 2 1.504121 1.406400 0.261716 11.00000 -1.20000
AFIX 0
C18 1 1.416121 1.331446 0.322728 11.00000 0.02740 0.03989 =
0.03689 -0.00416 0.00034 0.01273
AFIX 23
H18A 2 1.400827 1.261436 0.300369 11.00000 -1.20000
H18B 2 1.495465 1.339410 0.356916 11.00000 -1.20000
AFIX 0
C19 1 1.356346 1.428511 0.406354 11.00000 0.04581 0.04425 =
0.03649 -0.00154 0.00872 0.01872
AFIX 137
H19A 2 1.429410 1.414944 0.439024 11.00000 -1.50000
H19B 2 1.289752 1.434553 0.427417 11.00000 -1.50000
H19C 2 1.376287 1.492383 0.387663 11.00000 -1.50000
AFIX 0
C20 1 1.285177 1.250291 0.383728 11.00000 0.04386 0.04302 =
0.04491 0.00901 0.01584 0.01418
AFIX 137
H20A 2 1.358104 1.236274 0.416310 11.00000 -1.50000
H20B 2 1.256597 1.192993 0.349389 11.00000 -1.50000
H20C 2 1.219703 1.258996 0.405176 11.00000 -1.50000
AFIX 0
C21 1 0.895792 1.684166 0.328117 11.00000 0.01822 0.01367 =
0.03501 -0.00404 0.00742 0.00067
AFIX 13
H21 2 0.881615 1.756130 0.335961 11.00000 -1.20000
AFIX 0
C22 1 0.917076 1.699537 0.477747 11.00000 0.06042 0.05672 =
0.03041 -0.00764 0.01871 -0.00749
AFIX 137
H22A 2 0.900128 1.769569 0.472565 11.00000 -1.50000
H22B 2 1.006296 1.699959 0.492087 11.00000 -1.50000
H22C 2 0.878793 1.670962 0.510678 11.00000 -1.50000
AFIX 0
C23 1 0.900534 1.491424 0.407090 11.00000 0.06381 0.03737 =
0.05084 0.00457 0.02901 0.00323
AFIX 137
H23A 2 0.990093 1.497549 0.414673 11.00000 -1.50000
H23B 2 0.859935 1.446404 0.366883 11.00000 -1.50000
H23C 2 0.876634 1.462632 0.444404 11.00000 -1.50000
AFIX 0
C24 1 0.682826 1.603148 0.387416 11.00000 0.04719 0.08239 =
0.05340 -0.00489 0.02204 -0.00052
AFIX 137
H24A 2 0.653550 1.669063 0.381140 11.00000 -1.50000
H24B 2 0.664036 1.576636 0.426573 11.00000 -1.50000
H24C 2 0.641656 1.554714 0.348894 11.00000 -1.50000
AFIX 0
C25 1 0.861820 1.695421 0.179764 11.00000 0.04267 0.04698 =
0.03602 0.00708 0.00742 0.01410
AFIX 137
H25D 2 0.938688 1.668487 0.181198 11.00000 -1.50000
H25E 2 0.879129 1.770046 0.188176 11.00000 -1.50000
H25F 2 0.804116 1.676237 0.136324 11.00000 -1.50000
AFIX 0
C26 1 0.758173 1.499967 0.225328 11.00000 0.03326 0.04454 =
0.04210 -0.01152 0.01033 0.00057
AFIX 137
H26A 2 0.835418 1.472028 0.230457 11.00000 -1.50000
H26B 2 0.706975 1.482626 0.180143 11.00000 -1.50000
H26C 2 0.713996 1.470795 0.255800 11.00000 -1.50000
AFIX 0
C27 1 0.642902 1.692104 0.233122 11.00000 0.03615 0.04929 =
0.05776 -0.00457 -0.00025 0.01338
AFIX 137
H25A 2 0.593675 1.654906 0.258643 11.00000 -1.50000
H25B 2 0.597499 1.682996 0.186593 11.00000 -1.50000
H25C 2 0.659344 1.764938 0.248698 11.00000 -1.50000
AFIX 0
C28 1 1.152018 1.729217 0.411386 11.00000 0.02182 0.01984 =
0.02734 -0.00155 0.00497 -0.00088
C29 1 1.220873 1.660188 0.443931 11.00000 0.02756 0.02446 =
0.03391 -0.00075 0.00367 0.00042
AFIX 43
H29 2 1.212781 1.593230 0.423139 11.00000 -1.20000
AFIX 0
C30 1 1.301526 1.685499 0.506049 11.00000 0.03926 0.03591 =
0.03990 0.00668 0.00286 0.00870
AFIX 43
H30 2 1.346904 1.636146 0.527346 11.00000 -1.20000
AFIX 0
C31 1 1.315144 1.782152 0.536370 11.00000 0.04521 0.04256 =
0.02990 0.00382 -0.00464 -0.00026
AFIX 43
H31 2 1.371311 1.800185 0.578468 11.00000 -1.20000
AFIX 0
C32 1 1.247186 1.853843 0.505816 11.00000 0.05045 0.02620 =
0.02571 -0.00679 0.00341 -0.00016
AFIX 43
H32 2 1.255478 1.920181 0.527527 11.00000 -1.20000
AFIX 0
C33 1 1.167520 1.828862 0.443888 11.00000 0.02360 0.02486 =
0.02895 0.00213 0.00494 0.00292
C34 1 1.131841 2.034092 0.454960 11.00000 0.06685 0.01609 =
0.05440 -0.00667 0.01833 0.00165
AFIX 137
H34A 2 1.115533 2.023396 0.497569 11.00000 -1.50000
H34B 2 1.086968 2.087601 0.435170 11.00000 -1.50000
H34C 2 1.220385 2.055000 0.461168 11.00000 -1.50000
AFIX 0
C35 1 1.180354 1.718806 0.150024 11.00000 0.04617 0.04143 =
0.05347 -0.00257 0.01618 0.01184
AFIX 137
H35A 2 1.225636 1.693276 0.120284 11.00000 -1.50000
H35B 2 1.097071 1.725926 0.124810 11.00000 -1.50000
H35C 2 1.175274 1.670552 0.182902 11.00000 -1.50000
AFIX 0
C36 1 1.243667 1.891343 0.133265 11.00000 0.05678 0.04688 =
0.04258 0.01468 0.02495 0.02223
AFIX 137
H36A 2 1.292162 1.870591 0.103855 11.00000 -1.50000
H36B 2 1.279244 1.960063 0.154675 11.00000 -1.50000
H36C 2 1.158522 1.891562 0.107828 11.00000 -1.50000
AFIX 0
C37 1 1.370738 1.809481 0.218855 11.00000 0.03511 0.05680 =
0.05475 0.00629 0.01945 0.02323
AFIX 23
H37A 2 1.420249 1.802836 0.186916 11.00000 -1.20000
H37B 2 1.368922 1.746054 0.241233 11.00000 -1.20000
AFIX 0
C38 1 1.432449 1.897650 0.268693 11.00000 0.02817 0.05213 =
0.06100 0.00568 0.01233 0.00402
AFIX 23
H38A 2 1.521088 1.892298 0.284452 11.00000 -1.20000
H38B 2 1.425716 1.961797 0.247290 11.00000 -1.20000
AFIX 0
C39 1 1.419945 1.825213 0.367997 11.00000 0.03649 0.06183 =
0.05882 0.01479 0.00988 0.00847
AFIX 137
H39A 2 1.509842 1.830406 0.378567 11.00000 -1.50000
H39B 2 1.382141 1.757622 0.345386 11.00000 -1.50000
H39C 2 1.394561 1.834816 0.408608 11.00000 -1.50000
AFIX 0
C40 1 1.424310 2.003650 0.363410 11.00000 0.04976 0.05019 =
0.07278 -0.01322 0.00955 -0.00329
AFIX 137
H40A 2 1.514447 2.013792 0.378655 11.00000 -1.50000
H40B 2 1.389760 2.006770 0.401341 11.00000 -1.50000
H40C 2 1.398119 2.057329 0.335491 11.00000 -1.50000

HKLF 4

REM ki385 in P-1
REM R1 = 0.0476 for 4259 Fo > 4sig(Fo) and 0.1302 for all 10697 data
REM 551 parameters refined using 0 restraints

END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
P1 P 1.00511(9) 1.17684(7) 0.20061(5) 0.0236(3) Uani 1 1 d .
P2 P 1.06188(9) 1.69934(7) 0.32537(5) 0.0236(3) Uani 1 1 d .
S1 S 0.95454(9) 1.37242(7) 0.12782(5) 0.0310(3) Uani 1 1 d .
S2 S 1.08131(10) 1.91642(7) 0.40135(5) 0.0349(3) Uani 1 1 d .
Si1 Si 0.72586(11) 1.07662(8) 0.11905(6) 0.0351(3) Uani 1 1 d .
Si2 Si 0.80171(10) 1.14743(8) 0.27262(6) 0.0302(3) Uani 1 1 d .
Si3 Si 0.85280(11) 1.62035(8) 0.39816(6) 0.0351(3) Uani 1 1 d .
Si4 Si 0.79259(10) 1.64132(8) 0.24352(6) 0.0315(3) Uani 1 1 d .
B1 B 1.0690(5) 1.0534(3) 0.2304(3) 0.0308(12) Uani 1 1 d .
H1A H 1.062(3) 1.048(2) 0.2854(18) 0.035(10) Uiso 1 1 d .
H1B H 1.170(3) 1.068(2) 0.2304(17) 0.039(10) Uiso 1 1 d .
H1C H 1.017(3) 0.980(3) 0.1910(19) 0.060(12) Uiso 1 1 d .
B2 B 1.1013(5) 1.5682(3) 0.2961(3) 0.0290(12) Uani 1 1 d .
H2A H 1.200(3) 1.582(2) 0.2981(16) 0.031(9) Uiso 1 1 d .
H2B H 1.048(3) 1.551(2) 0.2394(18) 0.031(10) Uiso 1 1 d .
H2C H 1.076(3) 1.503(2) 0.3227(16) 0.032(9) Uiso 1 1 d .
Na1 Na 1.14221(12) 1.38040(9) 0.26025(7) 0.0285(4) Uani 1 1 d .
Na2 Na 1.15229(13) 1.88511(9) 0.27153(7) 0.0292(4) Uani 1 1 d .
N1 N 1.3170(3) 1.3445(2) 0.35410(16) 0.0309(8) Uani 1 1 d .
N2 N 1.3244(3) 1.3876(2) 0.21396(17) 0.0313(8) Uani 1 1 d .
N3 N 1.3803(3) 1.9035(2) 0.32563(17) 0.0331(9) Uani 1 1 d .
N4 N 1.2453(3) 1.8193(2) 0.18329(16) 0.0330(9) Uani 1 1 d .
C1 C 0.8335(3) 1.1615(2) 0.19069(18) 0.0199(9) Uani 1 1 d .
H1 H 0.8136 1.2312 0.1811 0.024 Uiso 1 1 calc R
C2 C 0.7246(4) 1.1280(3) 0.0396(2) 0.0516(13) Uani 1 1 d .
H2D H 0.7134 1.2000 0.0425 0.077 Uiso 1 1 calc R
H2E H 0.6568 1.0891 0.0050 0.077 Uiso 1 1 calc R
H2F H 0.8030 1.1223 0.0293 0.077 Uiso 1 1 calc R
C3 C 0.7614(4) 0.9434(3) 0.1133(2) 0.0549(13) Uani 1 1 d .
H3A H 0.7046 0.9043 0.0742 0.082 Uiso 1 1 calc R
H3B H 0.7521 0.9110 0.1525 0.082 Uiso 1 1 calc R
H3C H 0.8463 0.9451 0.1102 0.082 Uiso 1 1 calc R
C4 C 0.5625(4) 1.0670(3) 0.1239(2) 0.0592(14) Uani 1 1 d .
H4A H 0.5400 1.1356 0.1268 0.089 Uiso 1 1 calc R
H4B H 0.5541 1.0335 0.1630 0.089 Uiso 1 1 calc R
H4C H 0.5079 1.0268 0.0846 0.089 Uiso 1 1 calc R
C5 C 0.6588(4) 1.2030(3) 0.2736(2) 0.0468(12) Uani 1 1 d .
H5A H 0.6564 1.2637 0.2493 0.070 Uiso 1 1 calc R
H5B H 0.6590 1.2221 0.3191 0.070 Uiso 1 1 calc R
H5C H 0.5862 1.1522 0.2528 0.070 Uiso 1 1 calc R
C6 C 0.7803(4) 1.0111(3) 0.2908(2) 0.0462(12) Uani 1 1 d .
H6A H 0.8538 0.9810 0.2890 0.069 Uiso 1 1 calc R
H6B H 0.7084 0.9730 0.2582 0.069 Uiso 1 1 calc R
H6C H 0.7674 1.0077 0.3347 0.069 Uiso 1 1 calc R
C7 C 0.9276(4) 1.2199(3) 0.33930(19) 0.0437(12) Uani 1 1 d .
H7A H 0.9408 1.2914 0.3301 0.065 Uiso 1 1 calc R
H7B H 1.0034 1.1905 0.3421 0.065 Uiso 1 1 calc R
H7C H 0.9056 1.2161 0.3811 0.065 Uiso 1 1 calc R
C8 C 1.0245(3) 1.1855(3) 0.11762(18) 0.0229(9) Uani 1 1 d .
C9 C 1.0681(3) 1.1100(3) 0.0864(2) 0.0281(10) Uani 1 1 d .
H9 H 1.0781 1.0481 0.1061 0.034 Uiso 1 1 calc R
C10 C 1.0978(3) 1.1207(3) 0.0275(2) 0.0332(10) Uani 1 1 d .
H10 H 1.1285 1.0676 0.0075 0.040 Uiso 1 1 calc R
C11 C 1.0821(3) 1.2102(3) -0.00192(19) 0.0326(10) Uani 1 1 d .
H11 H 1.1028 1.2194 -0.0422 0.039 Uiso 1 1 calc R
C12 C 1.0362(3) 1.2862(3) 0.0275(2) 0.0293(10) Uani 1 1 d .
H12 H 1.0234 1.3469 0.0067 0.035 Uiso 1 1 calc R
C13 C 1.0087(3) 1.2754(2) 0.08653(19) 0.0220(9) Uani 1 1 d .
C14 C 0.9587(4) 1.4773(3) 0.0782(2) 0.0416(12) Uani 1 1 d .
H14A H 0.9070 1.4555 0.0335 0.062 Uiso 1 1 calc R
H14B H 1.0437 1.4994 0.0768 0.062 Uiso 1 1 calc R
H14C H 0.9276 1.5341 0.0971 0.062 Uiso 1 1 calc R
C15 C 1.3278(4) 1.4757(3) 0.1763(2) 0.0509(13) Uani 1 1 d .
H15A H 1.4064 1.4869 0.1647 0.076 Uiso 1 1 calc R
H15B H 1.3195 1.5362 0.2027 0.076 Uiso 1 1 calc R
H15C H 1.2599 1.4631 0.1361 0.076 Uiso 1 1 calc R
C16 C 1.3349(4) 1.2969(3) 0.1737(2) 0.0424(12) Uani 1 1 d .
H16A H 1.4179 1.3031 0.1673 0.064 Uiso 1 1 calc R
H16B H 1.2740 1.2912 0.1310 0.064 Uiso 1 1 calc R
H16C H 1.3196 1.2357 0.1960 0.064 Uiso 1 1 calc R
C17 C 1.4254(4) 1.4074(3) 0.2736(2) 0.0350(11) Uani 1 1 d .
H17A H 1.4270 1.4767 0.2943 0.042 Uiso 1 1 calc R
H17B H 1.5041 1.4064 0.2617 0.042 Uiso 1 1 calc R
C18 C 1.4161(3) 1.3314(3) 0.3227(2) 0.0359(11) Uani 1 1 d .
H18A H 1.4008 1.2614 0.3004 0.043 Uiso 1 1 calc R
H18B H 1.4955 1.3394 0.3569 0.043 Uiso 1 1 calc R
C19 C 1.3563(4) 1.4285(3) 0.4064(2) 0.0417(12) Uani 1 1 d .
H19A H 1.4294 1.4149 0.4390 0.063 Uiso 1 1 calc R
H19B H 1.2898 1.4346 0.4274 0.063 Uiso 1 1 calc R
H19C H 1.3763 1.4924 0.3877 0.063 Uiso 1 1 calc R
C20 C 1.2852(4) 1.2503(3) 0.3837(2) 0.0423(12) Uani 1 1 d .
H20A H 1.3581 1.2363 0.4163 0.063 Uiso 1 1 calc R
H20B H 1.2566 1.1930 0.3494 0.063 Uiso 1 1 calc R
H20C H 1.2197 1.2590 0.4052 0.063 Uiso 1 1 calc R
C21 C 0.8958(3) 1.6842(2) 0.32812(18) 0.0227(9) Uani 1 1 d .
H21 H 0.8816 1.7561 0.3360 0.027 Uiso 1 1 calc R
C22 C 0.9171(4) 1.6995(3) 0.4777(2) 0.0500(13) Uani 1 1 d .
H22A H 0.9001 1.7696 0.4726 0.075 Uiso 1 1 calc R
H22B H 1.0063 1.7000 0.4921 0.075 Uiso 1 1 calc R
H22C H 0.8788 1.6710 0.5107 0.075 Uiso 1 1 calc R
C23 C 0.9005(4) 1.4914(3) 0.4071(2) 0.0485(13) Uani 1 1 d .
H23A H 0.9901 1.4975 0.4147 0.073 Uiso 1 1 calc R
H23B H 0.8599 1.4464 0.3669 0.073 Uiso 1 1 calc R
H23C H 0.8766 1.4626 0.4444 0.073 Uiso 1 1 calc R
C24 C 0.6828(4) 1.6031(3) 0.3874(2) 0.0608(14) Uani 1 1 d .
H24A H 0.6536 1.6691 0.3811 0.091 Uiso 1 1 calc R
H24B H 0.6640 1.5766 0.4266 0.091 Uiso 1 1 calc R
H24C H 0.6417 1.5547 0.3489 0.091 Uiso 1 1 calc R
C25 C 0.8618(4) 1.6954(3) 0.1798(2) 0.0416(11) Uani 1 1 d .
H25D H 0.9387 1.6685 0.1812 0.062 Uiso 1 1 calc R
H25E H 0.8791 1.7700 0.1882 0.062 Uiso 1 1 calc R
H25F H 0.8041 1.6762 0.1363 0.062 Uiso 1 1 calc R
C26 C 0.7582(4) 1.5000(3) 0.2253(2) 0.0410(11) Uani 1 1 d .
H26A H 0.8354 1.4720 0.2305 0.062 Uiso 1 1 calc R
H26B H 0.7070 1.4826 0.1801 0.062 Uiso 1 1 calc R
H26C H 0.7140 1.4708 0.2558 0.062 Uiso 1 1 calc R
C27 C 0.6429(4) 1.6921(3) 0.2331(2) 0.0498(13) Uani 1 1 d .
H25A H 0.5937 1.6549 0.2586 0.075 Uiso 1 1 calc R
H25B H 0.5975 1.6830 0.1866 0.075 Uiso 1 1 calc R
H25C H 0.6593 1.7649 0.2487 0.075 Uiso 1 1 calc R
C28 C 1.1520(3) 1.7292(2) 0.41139(18) 0.0238(9) Uani 1 1 d .
C29 C 1.2209(3) 1.6602(3) 0.4439(2) 0.0299(10) Uani 1 1 d .
H29 H 1.2128 1.5932 0.4231 0.036 Uiso 1 1 calc R
C30 C 1.3015(4) 1.6855(3) 0.5060(2) 0.0394(11) Uani 1 1 d .
H30 H 1.3469 1.6361 0.5273 0.047 Uiso 1 1 calc R
C31 C 1.3151(4) 1.7822(3) 0.5364(2) 0.0426(11) Uani 1 1 d .
H31 H 1.3713 1.8002 0.5785 0.051 Uiso 1 1 calc R
C32 C 1.2472(4) 1.8538(3) 0.5058(2) 0.0363(11) Uani 1 1 d .
H32 H 1.2555 1.9202 0.5275 0.044 Uiso 1 1 calc R
C33 C 1.1675(3) 1.8289(3) 0.4439(2) 0.0263(10) Uani 1 1 d .
C34 C 1.1318(4) 2.0341(2) 0.4550(2) 0.0462(12) Uani 1 1 d .
H34A H 1.1155 2.0234 0.4976 0.069 Uiso 1 1 calc R
H34B H 1.0870 2.0876 0.4352 0.069 Uiso 1 1 calc R
H34C H 1.2204 2.0550 0.4612 0.069 Uiso 1 1 calc R
C35 C 1.1804(4) 1.7188(3) 0.1500(2) 0.0463(12) Uani 1 1 d .
H35A H 1.2256 1.6933 0.1203 0.069 Uiso 1 1 calc R
H35B H 1.0971 1.7259 0.1248 0.069 Uiso 1 1 calc R
H35C H 1.1753 1.6706 0.1829 0.069 Uiso 1 1 calc R
C36 C 1.2437(4) 1.8913(3) 0.1333(2) 0.0448(12) Uani 1 1 d .
H36A H 1.2922 1.8706 0.1039 0.067 Uiso 1 1 calc R
H36B H 1.2792 1.9601 0.1547 0.067 Uiso 1 1 calc R
H36C H 1.1585 1.8916 0.1078 0.067 Uiso 1 1 calc R
C37 C 1.3707(4) 1.8095(3) 0.2189(2) 0.0459(12) Uani 1 1 d .
H37A H 1.4202 1.8028 0.1869 0.055 Uiso 1 1 calc R
H37B H 1.3689 1.7461 0.2412 0.055 Uiso 1 1 calc R
C38 C 1.4324(4) 1.8977(3) 0.2687(2) 0.0472(12) Uani 1 1 d .
H38A H 1.5211 1.8923 0.2845 0.057 Uiso 1 1 calc R
H38B H 1.4257 1.9618 0.2473 0.057 Uiso 1 1 calc R
C39 C 1.4199(4) 1.8252(3) 0.3680(2) 0.0524(13) Uani 1 1 d .
H39A H 1.5098 1.8304 0.3786 0.079 Uiso 1 1 calc R
H39B H 1.3821 1.7576 0.3454 0.079 Uiso 1 1 calc R
H39C H 1.3946 1.8348 0.4086 0.079 Uiso 1 1 calc R
C40 C 1.4243(4) 2.0036(3) 0.3634(2) 0.0606(14) Uani 1 1 d .
H40A H 1.5144 2.0138 0.3787 0.091 Uiso 1 1 calc R
H40B H 1.3898 2.0068 0.4013 0.091 Uiso 1 1 calc R
H40C H 1.3981 2.0573 0.3355 0.091 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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
B1 P1 Na1 119.87(17) . .
B1 P1 C1 110.23(18) . .
B1 P1 C8 105.98(19) . .
Na1 P1 C1 114.88(11) . .
Na1 P1 C8 98.10(12) . .
C1 P1 C8 105.55(16) . .
B2 P2 Na2 118.70(15) . .
B2 P2 C21 109.88(18) . .
B2 P2 C28 106.0(2) . .
Na2 P2 C21 116.09(11) . .
Na2 P2 C28 99.01(11) . .
C21 P2 C28 105.05(16) . .
Na1 S1 C13 97.10(13) . .
Na1 S1 C14 120.51(15) . .
C13 S1 C14 104.20(17) . .
Na2 S2 C33 97.34(13) . .
Na2 S2 C34 122.45(14) . .
C33 S2 C34 103.9(2) . .
C1 Si1 C2 112.34(17) . .
C1 Si1 C3 113.57(19) . .
C1 Si1 C4 111.12(18) . .
C2 Si1 C3 107.6(2) . .
C2 Si1 C4 104.7(2) . .
C3 Si1 C4 106.9(2) . .
C1 Si2 C5 108.64(17) . .
C1 Si2 C6 112.37(17) . .
C1 Si2 C7 111.10(17) . .
C5 Si2 C6 109.14(18) . .
C5 Si2 C7 106.90(19) . .
C6 Si2 C7 108.52(19) . .
C21 Si3 C22 112.25(17) . .
C21 Si3 C23 113.29(17) . .
C21 Si3 C24 111.29(19) . .
C22 Si3 C23 108.6(2) . .
C22 Si3 C24 104.0(2) . .
C23 Si3 C24 106.9(2) . .
C21 Si4 C25 110.78(18) . .
C21 Si4 C26 113.41(17) . .
C21 Si4 C27 109.94(18) . .
C25 Si4 C26 108.43(18) . .
C25 Si4 C27 105.67(18) . .
C26 Si4 C27 108.30(18) . .
P1 B1 H1A 107.4(14) . .
P1 B1 H1B 104.3(15) . .
P1 B1 H1C 109.8(17) . .
H1A B1 H1B 109(2) . .
H1A B1 H1C 117(2) . .
H1B B1 H1C 109(2) . .
P2 B2 H2A 105.7(16) . .
P2 B2 H2B 106.4(14) . .
P2 B2 H2C 115.6(16) . .
H2A B2 H2B 106(2) . .
H2A B2 H2C 113(2) . .
H2B B2 H2C 109(2) . .
P1 Na1 S1 62.93(4) . .
P1 Na1 H2B 122.6(8) . .
P1 Na1 H2C 127.1(8) . .
P1 Na1 N1 105.34(8) . .
P1 Na1 N2 100.59(9) . .
P1 Na1 C17 114.86(8) . .
S1 Na1 H2B 66.0(8) . .
S1 Na1 H2C 101.1(8) . .
S1 Na1 N1 163.54(9) . .
S1 Na1 N2 95.02(9) . .
S1 Na1 C17 121.90(9) . .
H2B Na1 H2C 43.7(10) . .
H2B Na1 N1 129.3(8) . .
H2B Na1 N2 108.3(7) . .
H2B Na1 C17 113.3(7) . .
H2C Na1 N1 95.3(8) . .
H2C Na1 N2 131.9(8) . .
H2C Na1 C17 115.8(8) . .
N1 Na1 N2 75.12(11) . .
N1 Na1 C17 50.29(10) . .
N2 Na1 C17 27.19(10) . .
P2 Na2 S2 63.43(4) . .
P2 Na2 H1A 119.7(7) . 1_565
P2 Na2 H1B 162.0(8) . 1_565
P2 Na2 H1C 124.1(8) . 1_565
P2 Na2 N3 100.75(8) . .
P2 Na2 N4 104.29(8) . .
S2 Na2 H1A 65.6(8) . 1_565
S2 Na2 H1B 104.3(7) . 1_565
S2 Na2 H1C 106.2(8) . 1_565
S2 Na2 N3 94.46(9) . .
S2 Na2 N4 162.51(9) . .
H1A Na2 H1B 43.0(10) 1_565 1_565
H1A Na2 H1C 47.9(11) 1_565 1_565
H1A Na2 N3 113.2(8) 1_565 .
H1A Na2 N4 131.2(8) 1_565 .
H1B Na2 H1C 43.8(11) 1_565 1_565
H1B Na2 N3 93.0(8) 1_565 .
H1B Na2 N4 90.4(7) 1_565 .
H1C Na2 N3 135.1(8) 1_565 .
H1C Na2 N4 91.0(8) 1_565 .
N3 Na2 N4 74.96(11) . .
Na1 N1 C18 103.7(2) . .
Na1 N1 C19 112.2(2) . .
Na1 N1 C20 112.9(2) . .
C18 N1 C19 110.9(3) . .
C18 N1 C20 109.2(3) . .
C19 N1 C20 108.0(3) . .
Na1 N2 C15 108.5(2) . .
Na1 N2 C16 117.7(2) . .
Na1 N2 C17 101.2(2) . .
C15 N2 C16 109.1(3) . .
C15 N2 C17 108.9(3) . .
C16 N2 C17 110.9(3) . .
Na2 N3 C38 102.2(2) . .
Na2 N3 C39 116.1(2) . .
Na2 N3 C40 110.4(2) . .
C38 N3 C39 109.5(3) . .
C38 N3 C40 110.0(3) . .
C39 N3 C40 108.5(3) . .
Na2 N4 C35 112.9(2) . .
Na2 N4 C36 110.7(2) . .
Na2 N4 C37 104.0(2) . .
C35 N4 C36 108.1(3) . .
C35 N4 C37 109.5(3) . .
C36 N4 C37 111.6(3) . .
P1 C1 Si1 119.61(18) . .
P1 C1 Si2 109.50(18) . .
P1 C1 H1 102.9 . .
Si1 C1 Si2 116.21(17) . .
Si1 C1 H1 102.9 . .
Si2 C1 H1 102.9 . .
Si1 C2 H2D 109.5 . .
Si1 C2 H2E 109.5 . .
Si1 C2 H2F 109.5 . .
H2D C2 H2E 109.5 . .
H2D C2 H2F 109.5 . .
H2E C2 H2F 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
P1 C8 C9 121.9(3) . .
P1 C8 C13 120.4(3) . .
C9 C8 C13 117.3(3) . .
C8 C9 H9 118.7 . .
C8 C9 C10 122.7(3) . .
H9 C9 C10 118.7 . .
C9 C10 H10 120.5 . .
C9 C10 C11 118.9(3) . .
H10 C10 C11 120.5 . .
C10 C11 H11 120.1 . .
C10 C11 C12 119.7(4) . .
H11 C11 C12 120.1 . .
C11 C12 H12 119.5 . .
C11 C12 C13 120.9(3) . .
H12 C12 C13 119.5 . .
S1 C13 C8 116.8(3) . .
S1 C13 C12 122.8(3) . .
C8 C13 C12 120.5(3) . .
S1 C14 H14A 109.5 . .
S1 C14 H14B 109.5 . .
S1 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Na1 C17 N2 51.63(17) . .
Na1 C17 H17A 85.1 . .
Na1 C17 H17B 160.1 . .
Na1 C17 C18 79.9(2) . .
N2 C17 H17A 108.9 . .
N2 C17 H17B 108.9 . .
N2 C17 C18 113.4(3) . .
H17A C17 H17B 107.7 . .
H17A C17 C18 108.9 . .
H17B C17 C18 108.9 . .
N1 C18 C17 112.2(3) . .
N1 C18 H18A 109.2 . .
N1 C18 H18B 109.2 . .
C17 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
P2 C21 Si3 118.43(19) . .
P2 C21 Si4 109.55(18) . .
P2 C21 H21 103.3 . .
Si3 C21 Si4 116.55(17) . .
Si3 C21 H21 103.3 . .
Si4 C21 H21 103.3 . .
Si3 C22 H22A 109.5 . .
Si3 C22 H22B 109.5 . .
Si3 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si3 C23 H23A 109.5 . .
Si3 C23 H23B 109.5 . .
Si3 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si3 C24 H24A 109.5 . .
Si3 C24 H24B 109.5 . .
Si3 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Si4 C25 H25D 109.5 . .
Si4 C25 H25E 109.5 . .
Si4 C25 H25F 109.5 . .
H25D C25 H25E 109.5 . .
H25D C25 H25F 109.5 . .
H25E C25 H25F 109.5 . .
Si4 C26 H26A 109.5 . .
Si4 C26 H26B 109.5 . .
Si4 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si4 C27 H25A 109.5 . .
Si4 C27 H25B 109.5 . .
Si4 C27 H25C 109.5 . .
H25A C27 H25B 109.5 . .
H25A C27 H25C 109.5 . .
H25B C27 H25C 109.5 . .
P2 C28 C29 121.1(3) . .
P2 C28 C33 121.1(3) . .
C29 C28 C33 117.2(4) . .
C28 C29 H29 118.9 . .
C28 C29 C30 122.2(4) . .
H29 C29 C30 118.9 . .
C29 C30 H30 120.2 . .
C29 C30 C31 119.6(4) . .
H30 C30 C31 120.2 . .
C30 C31 H31 119.9 . .
C30 C31 C32 120.3(4) . .
H31 C31 C32 119.9 . .
C31 C32 H32 119.9 . .
C31 C32 C33 120.1(4) . .
H32 C32 C33 119.9 . .
S2 C33 C28 116.7(3) . .
S2 C33 C32 122.7(3) . .
C28 C33 C32 120.6(3) . .
S2 C34 H34A 109.5 . .
S2 C34 H34B 109.5 . .
S2 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N4 C35 H35A 109.5 . .
N4 C35 H35B 109.5 . .
N4 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N4 C36 H36A 109.5 . .
N4 C36 H36B 109.5 . .
N4 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N4 C37 H37A 108.8 . .
N4 C37 H37B 108.8 . .
N4 C37 C38 113.6(3) . .
H37A C37 H37B 107.7 . .
H37A C37 C38 108.8 . .
H37B C37 C38 108.8 . .
N3 C38 C37 113.7(3) . .
N3 C38 H38A 108.8 . .
N3 C38 H38B 108.8 . .
C37 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
N3 C39 H39A 109.5 . .
N3 C39 H39B 109.5 . .
N3 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N3 C40 H40A 109.5 . .
N3 C40 H40B 109.5 . .
N3 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 B1 1.951(4) .
P1 Na1 2.9661(17) .
P1 C1 1.888(3) .
P1 C8 1.833(4) .
P2 B2 1.957(4) .
P2 Na2 2.9474(16) .
P2 C21 1.887(3) .
P2 C28 1.837(4) .
S1 Na1 3.0441(19) .
S1 C13 1.773(3) .
S1 C14 1.795(3) .
S2 Na2 3.0735(18) .
S2 C33 1.758(4) .
S2 C34 1.810(4) .
Si1 C1 1.885(4) .
Si1 C2 1.848(4) .
Si1 C3 1.867(4) .
Si1 C4 1.873(4) .
Si2 C1 1.873(4) .
Si2 C5 1.873(4) .
Si2 C6 1.869(4) .
Si2 C7 1.846(4) .
Si3 C21 1.887(4) .
Si3 C22 1.853(4) .
Si3 C23 1.867(4) .
Si3 C24 1.867(4) .
Si4 C21 1.880(4) .
Si4 C25 1.860(4) .
Si4 C26 1.861(4) .
Si4 C27 1.876(4) .
B1 H1A 1.19(3) .
B1 H1B 1.14(3) .
B1 H1C 1.22(4) .
B2 H2A 1.10(3) .
B2 H2B 1.19(4) .
B2 H2C 1.11(3) .
Na1 H2B 2.64(3) .
Na1 H2C 2.35(3) .
Na1 N1 2.542(3) .
Na1 N2 2.498(3) .
Na1 C17 3.126(4) .
Na2 H1A 2.54(3) 1_565
Na2 H1B 2.63(3) 1_565
Na2 H1C 2.51(4) 1_565
Na2 N3 2.523(3) .
Na2 N4 2.533(3) .
N1 C18 1.469(4) .
N1 C19 1.461(5) .
N1 C20 1.475(4) .
N2 C15 1.455(4) .
N2 C16 1.467(4) .
N2 C17 1.456(5) .
N3 C38 1.474(5) .
N3 C39 1.453(5) .
N3 C40 1.466(5) .
N4 C35 1.477(5) .
N4 C36 1.466(4) .
N4 C37 1.458(5) .
C1 H1 1.000 .
C2 H2D 0.980 .
C2 H2E 0.980 .
C2 H2F 0.980 .
C3 H3A 0.980 .
C3 H3B 0.980 .
C3 H3C 0.980 .
C4 H4A 0.980 .
C4 H4B 0.980 .
C4 H4C 0.980 .
C5 H5A 0.980 .
C5 H5B 0.980 .
C5 H5C 0.980 .
C6 H6A 0.980 .
C6 H6B 0.980 .
C6 H6C 0.980 .
C7 H7A 0.980 .
C7 H7B 0.980 .
C7 H7C 0.980 .
C8 C9 1.380(4) .
C8 C13 1.406(4) .
C9 H9 0.950 .
C9 C10 1.382(5) .
C10 H10 0.950 .
C10 C11 1.384(5) .
C11 H11 0.950 .
C11 C12 1.380(5) .
C12 H12 0.950 .
C12 C13 1.373(5) .
C14 H14A 0.980 .
C14 H14B 0.980 .
C14 H14C 0.980 .
C15 H15A 0.980 .
C15 H15B 0.980 .
C15 H15C 0.980 .
C16 H16A 0.980 .
C16 H16B 0.980 .
C16 H16C 0.980 .
C17 H17A 0.990 .
C17 H17B 0.990 .
C17 C18 1.503(5) .
C18 H18A 0.990 .
C18 H18B 0.990 .
C19 H19A 0.980 .
C19 H19B 0.980 .
C19 H19C 0.980 .
C20 H20A 0.980 .
C20 H20B 0.980 .
C20 H20C 0.980 .
C21 H21 1.000 .
C22 H22A 0.980 .
C22 H22B 0.980 .
C22 H22C 0.980 .
C23 H23A 0.980 .
C23 H23B 0.980 .
C23 H23C 0.980 .
C24 H24A 0.980 .
C24 H24B 0.980 .
C24 H24C 0.980 .
C25 H25D 0.980 .
C25 H25E 0.980 .
C25 H25F 0.980 .
C26 H26A 0.980 .
C26 H26B 0.980 .
C26 H26C 0.980 .
C27 H25A 0.980 .
C27 H25B 0.980 .
C27 H25C 0.980 .
C28 C29 1.383(5) .
C28 C33 1.421(5) .
C29 H29 0.950 .
C29 C30 1.390(5) .
C30 H30 0.950 .
C30 C31 1.371(5) .
C31 H31 0.950 .
C31 C32 1.389(5) .
C32 H32 0.950 .
C32 C33 1.382(5) .
C34 H34A 0.980 .
C34 H34B 0.980 .
C34 H34C 0.980 .
C35 H35A 0.980 .
C35 H35B 0.980 .
C35 H35C 0.980 .
C36 H36A 0.980 .
C36 H36B 0.980 .
C36 H36C 0.980 .
C37 H37A 0.990 .
C37 H37B 0.990 .
C37 C38 1.494(6) .
C38 H38A 0.990 .
C38 H38B 0.990 .
C39 H39A 0.980 .
C39 H39B 0.980 .
C39 H39C 0.980 .
C40 H40A 0.980 .
C40 H40B 0.980 .
C40 H40C 0.980 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.261 0.141 0.601 11.4 0.2
2 0.500 0.500 1.000 281.7 3.2
3 0.739 0.858 0.399 11.4 0.4
