#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:01:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347782.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_4347782
loop_
_publ_author_name
'Axthammer, Quirin J.'
'Klapötke, Thomas M'
'Krumm, Burkhard'
'Reith, Thomas'
_publ_section_title
;
 Energetic Sila-Nitrocarbamates: Silicon Analogues of Neo-Pentane
 Derivatives.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4683
_journal_page_last               4692
_journal_paper_doi               10.1021/acs.inorgchem.6b00602
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C7 H15 N3 O6 Si, C4 H8 O2'
_chemical_formula_sum            'C11 H23 N3 O8 Si'
_chemical_formula_weight         353.41
_chemical_name_common
'(methylsilanetriyl)tris(methylene) tricarbamate'
_chemical_name_systematic
'(methylsilanetriyl)tris(methylene) tricarbamate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Apr 02 16:59:49 2015'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.236(5)
_cell_angle_beta                 109.668(6)
_cell_angle_gamma                119.019(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8851(6)
_cell_length_b                   9.8992(7)
_cell_length_c                   11.3628(7)
_cell_measurement_reflns_used    1853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.7900
_cell_measurement_theta_min      4.5700
_cell_volume                     870.75(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
# Plot Program for Crystal Structure Illustrations, Oak Ridge National
# Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
# Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
# Germany, 1995)'
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
# --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   40.20   0.8000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3533  -57.0000   30.0000 104

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   19.20   0.8000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2596  -99.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   56.20   0.8000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3533  -99.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   49.00   0.8000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3533  -77.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  5 omega  -88.00    3.20   0.8000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2596  -77.0000  -30.0000 114

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   94.60   0.8000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       25.3533   57.0000 -180.0000 57

;
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      0.0755739000
_diffrn_orient_matrix_UB_12      0.0365768000
_diffrn_orient_matrix_UB_13      0.0599357000
_diffrn_orient_matrix_UB_21      0.0494678000
_diffrn_orient_matrix_UB_22      0.0113813000
_diffrn_orient_matrix_UB_23      -0.0355729000
_diffrn_orient_matrix_UB_31      0.0129203000
_diffrn_orient_matrix_UB_32      0.0771743000
_diffrn_orient_matrix_UB_33      0.0008938000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6440
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.34
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0308P)²+0.0266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2771
_reflns_number_total             3550
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b00602_si_002.cif
_cod_data_source_block           3a
_cod_original_cell_volume        870.75(13)
_cod_database_code               4347782
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
Si Si 0.81637(7) 0.16021(6) 0.45491(5) 0.02462(16) Uani 1 1 d .
O1 O 0.83163(16) 0.29779(16) 0.67817(12) 0.0298(3) Uani 1 1 d .
O5 O 0.66067(18) -0.10403(15) 0.52859(12) 0.0351(4) Uani 1 1 d .
O3 O 0.77125(18) 0.32677(16) 0.27217(13) 0.0356(4) Uani 1 1 d .
O6 O 0.48978(18) -0.36488(15) 0.39952(12) 0.0335(4) Uani 1 1 d .
O2 O 1.04359(17) 0.41801(16) 0.88523(12) 0.0317(3) Uani 1 1 d .
O8 O 0.9249(2) -0.04831(17) 0.86168(13) 0.0398(4) Uani 1 1 d .
O4 O 0.5791(2) 0.05832(17) 0.17708(14) 0.0421(4) Uani 1 1 d .
N1 N 0.8047(3) 0.4249(2) 0.83041(18) 0.0355(5) Uani 1 1 d .
N3 N 0.6311(2) -0.2971(2) 0.62049(18) 0.0331(4) Uani 1 1 d .
O7 O 0.3928(2) 0.4270(3) 0.06049(16) 0.0719(6) Uani 1 1 d .
N2 N 0.6845(3) 0.2219(3) 0.05998(19) 0.0395(5) Uani 1 1 d .
C2 C 0.9044(2) 0.3849(2) 0.80552(17) 0.0259(4) Uani 1 1 d .
C4 C 0.6687(3) 0.1903(2) 0.16820(19) 0.0304(5) Uani 1 1 d .
C11 C 0.9870(3) -0.1340(3) 0.9336(2) 0.0381(5) Uani 1 1 d .
C6 C 0.5867(2) -0.2644(2) 0.50859(18) 0.0247(4) Uani 1 1 d .
C3 C 0.7561(3) 0.3021(3) 0.3920(2) 0.0326(5) Uani 1 1 d .
C8 C 0.5734(3) 0.5393(3) 0.1354(2) 0.0490(7) Uani 1 1 d .
C10 C 0.8692(3) 0.0218(3) 0.9343(2) 0.0402(6) Uani 1 1 d .
C1 C 0.9330(3) 0.2530(3) 0.63857(19) 0.0276(5) Uani 1 1 d .
C7 C 0.9683(3) 0.1531(3) 0.3976(2) 0.0456(6) Uani 1 1 d .
H7A H 1.0490 0.2617 0.3976 0.068 Uiso 1 1 calc R
H7B H 0.9040 0.0773 0.3083 0.068 Uiso 1 1 calc R
H7C H 1.0323 0.1166 0.4566 0.068 Uiso 1 1 calc R
C9 C 0.3571(4) 0.3437(3) -0.0660(3) 0.0536(7) Uani 1 1 d .
C5 C 0.6228(3) -0.0486(2) 0.4148(2) 0.0315(5) Uani 1 1 d .
H3 H 0.609(3) 0.136(3) -0.018(2) 0.051(7) Uiso 1 1 d .
H5 H 0.598(3) -0.392(3) 0.617(2) 0.043(7) Uiso 1 1 d .
H2 H 0.835(3) 0.475(3) 0.907(2) 0.038(6) Uiso 1 1 d .
H1 H 0.711(3) 0.399(3) 0.765(2) 0.040(7) Uiso 1 1 d .
H6 H 0.709(3) -0.222(3) 0.691(2) 0.048(7) Uiso 1 1 d .
H4 H 0.743(4) 0.321(3) 0.063(3) 0.070(9) Uiso 1 1 d .
H1B H 0.952(3) 0.180(2) 0.6856(19) 0.035(6) Uiso 1 1 d .
H3A H 0.640(3) 0.266(3) 0.379(2) 0.042(6) Uiso 1 1 d .
H3B H 0.830(3) 0.409(3) 0.451(2) 0.042(6) Uiso 1 1 d .
H1A H 1.043(3) 0.350(2) 0.6619(18) 0.029(5) Uiso 1 1 d .
H5A H 0.604(3) -0.123(3) 0.340(2) 0.045(6) Uiso 1 1 d .
H5B H 0.524(3) -0.047(3) 0.405(2) 0.045(7) Uiso 1 1 d .
H10A H 0.775(3) -0.060(3) 0.944(2) 0.038(6) Uiso 1 1 d .
H11A H 0.896(3) -0.220(2) 0.9438(19) 0.032(6) Uiso 1 1 d .
H10B H 0.832(3) 0.082(3) 0.884(2) 0.052(7) Uiso 1 1 d .
H8B H 0.628(3) 0.480(3) 0.147(2) 0.057(8) Uiso 1 1 d .
H9A H 0.407(4) 0.281(3) -0.059(3) 0.074(9) Uiso 1 1 d .
H8A H 0.587(3) 0.600(3) 0.219(3) 0.064(8) Uiso 1 1 d .
H11B H 1.029(3) -0.175(3) 0.878(2) 0.057(7) Uiso 1 1 d .
H9B H 0.228(4) 0.271(3) -0.117(2) 0.065(8) Uiso 1 1 d .
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'
Si Si 0.0817 0.0704 '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
C7 Si C1 107.65(10) . .
C7 Si C5 111.97(12) . .
C1 Si C5 108.02(10) . .
C7 Si C3 111.20(11) . .
C1 Si C3 105.07(10) . .
C5 Si C3 112.53(12) . .
C2 O1 C1 116.12(14) . .
C6 O5 C5 118.10(14) . .
C4 O3 C3 114.11(16) . .
C10 O8 C11 109.74(17) . .
C2 N1 H2 119.1(15) . .
C2 N1 H1 117.5(15) . .
H2 N1 H1 123(2) . .
C6 N3 H5 117.9(16) . .
C6 N3 H6 120.6(16) . .
H5 N3 H6 120(2) . .
C8 O7 C9 109.9(2) . .
C4 N2 H3 116.4(15) . .
C4 N2 H4 118.4(18) . .
H3 N2 H4 123(2) . .
O2 C2 N1 125.96(18) . .
O2 C2 O1 122.64(18) . .
N1 C2 O1 111.39(17) . .
O4 C4 N2 126.39(19) . .
O4 C4 O3 122.38(19) . .
N2 C4 O3 111.22(18) . .
O8 C11 C10 110.27(18) . 2_757
O8 C11 H11A 109.4(13) . .
C10 C11 H11A 109.7(12) 2_757 .
O8 C11 H11B 104.7(14) . .
C10 C11 H11B 111.0(14) 2_757 .
H11A C11 H11B 111.7(19) . .
O6 C6 N3 125.57(18) . .
O6 C6 O5 122.92(17) . .
N3 C6 O5 111.50(16) . .
O3 C3 Si 114.88(15) . .
O3 C3 H3A 109.0(13) . .
Si C3 H3A 110.9(13) . .
O3 C3 H3B 102.2(14) . .
Si C3 H3B 112.3(13) . .
H3A C3 H3B 107.0(18) . .
O7 C8 C9 110.4(2) . 2_665
O7 C8 H8B 108.8(15) . .
C9 C8 H8B 109.1(16) 2_665 .
O7 C8 H8A 105.0(15) . .
C9 C8 H8A 109.0(15) 2_665 .
H8B C8 H8A 114(2) . .
O8 C10 C11 110.6(2) . 2_757
O8 C10 H10A 110.3(13) . .
C11 C10 H10A 109.8(13) 2_757 .
O8 C10 H10B 107.3(14) . .
C11 C10 H10B 109.8(13) 2_757 .
H10A C10 H10B 109.0(19) . .
O1 C1 Si 107.00(13) . .
O1 C1 H1B 110.3(12) . .
Si C1 H1B 113.6(11) . .
O1 C1 H1A 108.6(12) . .
Si C1 H1A 109.2(12) . .
H1B C1 H1A 108.1(16) . .
Si C7 H7A 109.5 . .
Si C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O7 C9 C8 110.5(2) . 2_665
O7 C9 H9A 110.8(16) . .
C8 C9 H9A 108.7(18) 2_665 .
O7 C9 H9B 106.6(14) . .
C8 C9 H9B 109.3(14) 2_665 .
H9A C9 H9B 111(2) . .
O5 C5 Si 107.10(13) . .
O5 C5 H5A 108.3(13) . .
Si C5 H5A 110.3(13) . .
O5 C5 H5B 104.8(13) . .
Si C5 H5B 112.2(13) . .
H5A C5 H5B 113.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si C7 1.854(2) .
Si C1 1.879(2) .
Si C5 1.883(2) .
Si C3 1.884(2) .
O1 C2 1.351(2) .
O1 C1 1.450(2) .
O5 C6 1.343(2) .
O5 C5 1.455(2) .
O3 C4 1.350(2) .
O3 C3 1.449(3) .
O6 C6 1.222(2) .
O2 C2 1.221(2) .
O8 C10 1.427(3) .
O8 C11 1.435(3) .
O4 C4 1.210(2) .
N1 C2 1.324(3) .
N1 H2 0.83(2) .
N1 H1 0.86(2) .
N3 C6 1.323(3) .
N3 H5 0.82(2) .
N3 H6 0.84(2) .
O7 C8 1.423(3) .
O7 C9 1.425(3) .
N2 C4 1.336(3) .
N2 H3 0.93(2) .
N2 H4 0.85(3) .
C11 C10 1.495(3) 2_757
C11 H11A 0.94(2) .
C11 H11B 1.02(3) .
C3 H3A 0.97(2) .
C3 H3B 0.94(2) .
C8 C9 1.481(4) 2_665
C8 H8B 0.96(2) .
C8 H8A 1.01(3) .
C10 C11 1.495(3) 2_757
C10 H10A 0.94(2) .
C10 H10B 0.98(2) .
C1 H1B 0.99(2) .
C1 H1A 0.96(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 C8 1.481(4) 2_665
C9 H9A 0.96(3) .
C9 H9B 1.01(3) .
C5 H5A 0.97(2) .
C5 H5B 0.96(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 O1 C2 O2 -3.6(3) .
C1 O1 C2 N1 177.58(17) .
C3 O3 C4 O4 -3.5(3) .
C3 O3 C4 N2 177.95(18) .
C10 O8 C11 C10 -57.9(3) 2_757
C5 O5 C6 O6 0.1(3) .
C5 O5 C6 N3 -179.32(18) .
C4 O3 C3 Si 61.5(2) .
C7 Si C3 O3 25.06(19) .
C1 Si C3 O3 141.24(15) .
C5 Si C3 O3 -101.47(17) .
C9 O7 C8 C9 57.8(3) 2_665
C11 O8 C10 C11 58.1(3) 2_757
C2 O1 C1 Si -172.18(13) .
C7 Si C1 O1 165.02(14) .
C5 Si C1 O1 -73.89(16) .
C3 Si C1 O1 46.43(16) .
C8 O7 C9 C8 -57.9(3) 2_665
C6 O5 C5 Si -150.75(15) .
C7 Si C5 O5 93.08(17) .
C1 Si C5 O5 -25.28(18) .
C3 Si C5 O5 -140.81(14) .
loop_
_iucr_refine_instructions_details
;
TITL kx178_P-1 in P-1
CELL  0.71073   9.8850   9.8990  11.3630   95.236  109.668  119.019
ZERR     2.00   0.0050   0.0050   0.0050    0.005    0.005    0.005
LATT   1
SFAC  C    H    N    O    SI
UNIT  22   46   6    16   2
MERG   2
OMIT    -4  -1   1
OMIT     5 -10   6
SHEL 1000 0.8
FMAP   2
PLAN   20
ACTA
BOND   $H
CONF
L.S.  10
TEMP  -100.00
WGHT    0.030800    0.026600
FVAR       0.82755
SI    5    0.816373    0.160212    0.454908    11.00000    0.02692    0.02299 =
         0.01880    0.00518    0.00815    0.01166
O1    4    0.831625    0.297789    0.678174    11.00000    0.02576    0.03410 =
         0.01756   -0.00149    0.00227    0.01462
O5    4    0.660670   -0.104028    0.528590    11.00000    0.04579    0.02108 =
         0.01969    0.00544    0.00582    0.01139
O3    4    0.771249    0.326769    0.272172    11.00000    0.04161    0.02784 =
         0.02385    0.00749    0.00827    0.01389
O6    4    0.489781   -0.364878    0.399520    11.00000    0.03827    0.02491 =
         0.02034    0.00296    0.00065    0.01445
O2    4    1.043586    0.418014    0.885234    11.00000    0.02899    0.03514 =
         0.01802    0.00408    0.00163    0.01517
O8    4    0.924869   -0.048311    0.861679    11.00000    0.04981    0.03898 =
         0.02144    0.00602    0.00965    0.02250
O4    4    0.579068    0.058324    0.177081    11.00000    0.05230    0.02884 =
         0.02871    0.00982    0.01530    0.01269
N1    3    0.804718    0.424915    0.830406    11.00000    0.03640    0.04478 =
         0.01586    0.00056    0.00218    0.02336
N3    3    0.631051   -0.297118    0.620486    11.00000    0.03682    0.02269 =
         0.02150    0.00649    0.00333    0.01026
O7    4    0.392799    0.427030    0.060487    11.00000    0.04005    0.09273 =
         0.04023    0.01181    0.01696    0.00961
N2    3    0.684465    0.221880    0.059978    11.00000    0.04457    0.03226 =
         0.02658    0.01056    0.01229    0.01273
C2    1    0.904439    0.384948    0.805515    11.00000    0.02837    0.02080 =
         0.01960    0.00585    0.00728    0.00973
C4    1    0.668740    0.190287    0.168203    11.00000    0.03329    0.02659 =
         0.02283    0.00468    0.00489    0.01596
C11   1    0.986982   -0.134001    0.933636    11.00000    0.04803    0.03329 =
         0.03043    0.00915    0.01638    0.02128
C6    1    0.586712   -0.264404    0.508591    11.00000    0.02003    0.02217 =
         0.02353    0.00395    0.00587    0.00884
C3    1    0.756068    0.302111    0.392021    11.00000    0.03916    0.02842 =
         0.02365    0.00545    0.00990    0.01711
C8    1    0.573378    0.539289    0.135414    11.00000    0.03814    0.06225 =
         0.03362    0.01080    0.01136    0.02240
C10   1    0.869225    0.021756    0.934291    11.00000    0.03756    0.04038 =
         0.03834    0.01456    0.01159    0.02126
C1    1    0.932999    0.252978    0.638567    11.00000    0.02270    0.02579 =
         0.02486    0.00507    0.00711    0.00957
C7    1    0.968311    0.153133    0.397602    11.00000    0.05178    0.05877 =
         0.04207    0.02021    0.02592    0.03691
AFIX 137
H7A   2    1.048990    0.261739    0.397553    11.00000   -1.50000
H7B   2    0.903979    0.077279    0.308347    11.00000   -1.50000
H7C   2    1.032282    0.116639    0.456610    11.00000   -1.50000
AFIX   0
C9    1    0.357121    0.343730   -0.066036    11.00000    0.04445    0.04977 =
         0.04699    0.01026    0.01078    0.01936
C5    1    0.622813   -0.048582    0.414768    11.00000    0.03674    0.02558 =
         0.02077    0.00820    0.00756    0.01249
H3    2    0.609157    0.136367   -0.017699    11.00000    0.05127
H5    2    0.597874   -0.392040    0.616795    11.00000    0.04318
H2    2    0.835384    0.474647    0.906982    11.00000    0.03797
H1    2    0.711484    0.398668    0.765321    11.00000    0.03968
H6    2    0.709180   -0.222068    0.690889    11.00000    0.04758
H4    2    0.743340    0.320811    0.062858    11.00000    0.06994
H1B   2    0.951719    0.180080    0.685580    11.00000    0.03462
H3A   2    0.640440    0.265977    0.379116    11.00000    0.04222
H3B   2    0.829595    0.408549    0.450698    11.00000    0.04166
H1A   2    1.043254    0.349679    0.661879    11.00000    0.02945
H5A   2    0.603689   -0.123103    0.340289    11.00000    0.04468
H5B   2    0.523623   -0.046876    0.404653    11.00000    0.04535
H10A  2    0.775310   -0.060499    0.944291    11.00000    0.03803
H11A  2    0.896305   -0.220242    0.943796    11.00000    0.03212
H10B  2    0.831934    0.082403    0.883767    11.00000    0.05176
H8B   2    0.628064    0.480357    0.147422    11.00000    0.05681
H9A   2    0.407349    0.281249   -0.058776    11.00000    0.07435
H8A   2    0.586903    0.599544    0.219353    11.00000    0.06376
H11B  2    1.028899   -0.175090    0.877756    11.00000    0.05710
H9B   2    0.227505    0.271226   -0.116765    11.00000    0.06468
HKLF    4
 
REM  kx178_P-1 in P-1
REM R1 =  0.0410 for   2771 Fo > 4sig(Fo)  and  0.0579 for all   3550 data
REM    289 parameters refined using      0 restraints
 
END
 
WGHT      0.0308      0.0266
REM Highest difference peak  0.545,  deepest hole -0.298,  1-sigma level  0.046
Q1    1   0.4460  0.3579  0.0417  11.00000  0.05    0.54
Q2    1   0.7009  0.0471  0.4206  11.00000  0.05    0.28
Q3    1   0.7641  0.2179  0.4121  11.00000  0.05    0.28
Q4    1   0.8633  0.2256  0.5502  11.00000  0.05    0.28
Q5    1   0.4341  0.3676 -0.0942  11.00000  0.05    0.22
Q6    1   0.9061  0.1743  0.4115  11.00000  0.05    0.22
Q7    1   0.5341 -0.1032  0.3352  11.00000  0.05    0.21
Q8    1   0.7727  0.3004  0.6349  11.00000  0.05    0.17
Q9    1   0.9650 -0.0856  0.8858  11.00000  0.05    0.17
Q10   1   0.6761  0.0960  0.1714  11.00000  0.05    0.16
Q11   1   0.9782  0.0566  0.3673  11.00000  0.05    0.16
Q12   1   0.4554 -0.3404  0.4544  11.00000  0.05    0.16
Q13   1   1.0800  0.3862  0.8229  11.00000  0.05    0.16
Q14   1   0.8937  0.4000  0.6968  11.00000  0.05    0.15
Q15   1   0.8798 -0.1854  0.6976  11.00000  0.05    0.15
Q16   1   0.9783  0.2363  0.4855  11.00000  0.05    0.15
Q17   1   0.6423  0.2181  0.1126  11.00000  0.05    0.15
Q18   1   0.5370 -0.2985  0.6682  11.00000  0.05    0.14
Q19   1   0.7050  0.0932  0.8718  11.00000  0.05    0.14
Q20   1   1.0435  0.1954  0.4541  11.00000  0.05    0.14
;
