#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:01:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347783.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_4347783
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         'C8 H16 N4 O8 Si'
_chemical_formula_sum            'C8 H16 N4 O8 Si'
_chemical_formula_weight         324.320
_chemical_name_common
'silanetetrayltetrakis(methylene) tetracarbamate'
_chemical_name_systematic
'silanetetrayltetrakis(methylene) tetracarbamate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Tue Mar 10 16:45:49 2015'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.540(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3740(4)
_cell_length_b                   6.8890(4)
_cell_length_c                   26.8818(2)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.8200
_cell_measurement_theta_min      4.8230
_cell_volume                     1361.30(11)
_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   38.00   96.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   86.60   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   77.0000  150.0000 112

#__ type_ start__ end____ width___ exp.time_
  3 omega   14.00   72.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -90.0000 73

#__ type_ start__ end____ width___ exp.time_
  4 omega   40.00   68.80   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -99.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   97.40   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932    0.0000  -30.0000 178

#__ type_ start__ end____ width___ exp.time_
  6 omega  -79.00  -55.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -57.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega -109.00  -61.00   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega  -96.00  -56.80   0.8000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  120.0000 49

;
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      0.0650207000
_diffrn_orient_matrix_UB_12      -0.0444380000
_diffrn_orient_matrix_UB_13      -0.0144012000
_diffrn_orient_matrix_UB_21      -0.0685915000
_diffrn_orient_matrix_UB_22      -0.0166060000
_diffrn_orient_matrix_UB_23      -0.0195524000
_diffrn_orient_matrix_UB_31      0.0190980000
_diffrn_orient_matrix_UB_32      0.0914005000
_diffrn_orient_matrix_UB_33      -0.0105709000
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10952
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.24
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91220
_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    1.5825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.5644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2506
_reflns_number_total             2782
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b00602_si_002.cif
_cod_data_source_block           4a
_cod_original_cell_volume        1361.31(13)
_cod_database_code               4347783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Si1 Si 1.01668(5) 0.15990(5) 0.886968(14) 0.01583(11) Uani 1 1 d
O1 O 0.81016(13) 0.42563(14) 0.82875(4) 0.0199(2) Uani 1 1 d
O7 O 1.29754(13) 0.38062(14) 0.93937(4) 0.0203(2) Uani 1 1 d
O3 O 0.77132(14) -0.12702(15) 0.89821(4) 0.0256(2) Uani 1 1 d
O5 O 1.25505(13) -0.06938(15) 0.83136(4) 0.0242(2) Uani 1 1 d
O8 O 1.29284(14) 0.06942(14) 0.96427(4) 0.0270(3) Uani 1 1 d
O2 O 0.51748(13) 0.38776(15) 0.79740(4) 0.0252(2) Uani 1 1 d
O6 O 0.98835(14) -0.10039(15) 0.78608(4) 0.0283(3) Uani 1 1 d
O4 O 0.76340(13) -0.38612(15) 0.94924(4) 0.0243(2) Uani 1 1 d
N4 N 1.55239(17) 0.2493(2) 0.97441(5) 0.0231(3) Uani 1 1 d
N3 N 1.1922(2) -0.3470(2) 0.79070(6) 0.0313(3) Uani 1 1 d
N2 N 0.51966(17) -0.2987(2) 0.89714(5) 0.0263(3) Uani 1 1 d
N1 N 0.67956(19) 0.6546(2) 0.77998(5) 0.0261(3) Uani 1 1 d
C6 C 1.13524(18) -0.1680(2) 0.80153(5) 0.0200(3) Uani 1 1 d
C1 C 0.79300(19) 0.2410(2) 0.85436(6) 0.0190(3) Uani 1 1 d
C2 C 0.65752(18) 0.4840(2) 0.80131(5) 0.0182(3) Uani 1 1 d
C3 C 0.95169(19) -0.0708(2) 0.91972(6) 0.0212(3) Uani 1 1 d
C8 C 1.37665(19) 0.2213(2) 0.96041(5) 0.0189(3) Uani 1 1 d
C7 C 1.10025(19) 0.3664(2) 0.92922(6) 0.0212(3) Uani 1 1 d
C5 C 1.2011(2) 0.1289(2) 0.84210(6) 0.0223(3) Uani 1 1 d
C4 C 0.69045(19) -0.2793(2) 0.91783(5) 0.0188(3) Uani 1 1 d
H1B H 0.704(2) 0.257(3) 0.8792(7) 0.029(5) Uiso 1 1 d
H7A H 1.047(2) 0.365(3) 0.9602(7) 0.027(4) Uiso 1 1 d
H5B H 1.162(2) 0.191(3) 0.8109(7) 0.028(4) Uiso 1 1 d
H1 H 0.777(3) 0.717(3) 0.7852(7) 0.028(5) Uiso 1 1 d
H8 H 1.610(3) 0.158(3) 0.9909(7) 0.035(5) Uiso 1 1 d
H3A H 1.035(2) -0.175(3) 0.9147(7) 0.028(4) Uiso 1 1 d
H7B H 1.069(2) 0.488(3) 0.9129(7) 0.034(5) Uiso 1 1 d
H1A H 0.750(2) 0.147(3) 0.8309(7) 0.026(4) Uiso 1 1 d
H4 H 0.449(3) -0.386(3) 0.9097(7) 0.032(5) Uiso 1 1 d
H3B H 0.944(2) -0.052(2) 0.9553(7) 0.025(4) Uiso 1 1 d
H6 H 1.121(3) -0.417(3) 0.7710(8) 0.041(6) Uiso 1 1 d
H5A H 1.315(3) 0.190(3) 0.8551(7) 0.036(5) Uiso 1 1 d
H7 H 1.606(3) 0.361(3) 0.9707(7) 0.034(5) Uiso 1 1 d
H5 H 1.297(3) -0.385(3) 0.8011(8) 0.039(5) Uiso 1 1 d
H3 H 0.472(3) -0.202(3) 0.8776(8) 0.047(6) Uiso 1 1 d
H2 H 0.585(3) 0.704(3) 0.7594(8) 0.044(5) 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
C1 Si1 C7 106.67(7)
C1 Si1 C3 102.70(6)
C7 Si1 C3 115.68(7)
C1 Si1 C5 112.40(7)
C7 Si1 C5 104.49(7)
C3 Si1 C5 114.85(7)
C2 O1 C1 114.60(10)
C8 O7 C7 114.54(11)
C4 O3 C3 118.23(11)
C6 O5 C5 114.76(11)
C8 N4 H8 117.7(13)
C8 N4 H7 122.1(12)
H8 N4 H7 119.7(18)
C6 N3 H6 117.4(13)
C6 N3 H5 120.7(14)
H6 N3 H5 121.7(19)
C4 N2 H4 118.1(12)
C4 N2 H3 118.5(14)
H4 N2 H3 120.9(18)
C2 N1 H1 121.0(12)
C2 N1 H2 118.3(13)
H1 N1 H2 120.6(18)
O6 C6 O5 122.58(13)
O6 C6 N3 124.14(14)
O5 C6 N3 113.28(13)
O1 C1 Si1 111.85(9)
O1 C1 H1B 108.2(10)
Si1 C1 H1B 109.0(10)
O1 C1 H1A 108.8(11)
Si1 C1 H1A 109.9(10)
H1B C1 H1A 109.0(15)
O2 C2 N1 125.12(13)
O2 C2 O1 122.95(13)
N1 C2 O1 111.93(12)
O3 C3 Si1 107.11(9)
O3 C3 H3A 108.7(11)
Si1 C3 H3A 111.8(11)
O3 C3 H3B 107.6(10)
Si1 C3 H3B 112.4(10)
H3A C3 H3B 109.1(15)
O8 C8 N4 125.82(13)
O8 C8 O7 121.85(13)
N4 C8 O7 112.30(12)
O7 C7 Si1 115.73(9)
O7 C7 H7A 108.2(11)
Si1 C7 H7A 112.3(11)
O7 C7 H7B 103.0(11)
Si1 C7 H7B 109.0(11)
H7A C7 H7B 108.0(15)
O5 C5 Si1 116.85(10)
O5 C5 H5B 108.1(11)
Si1 C5 H5B 108.8(10)
O5 C5 H5A 103.4(11)
Si1 C5 H5A 111.3(11)
H5B C5 H5A 108.0(15)
O4 C4 O3 124.34(13)
O4 C4 N2 125.29(14)
O3 C4 N2 110.36(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si1 C1 1.8900(15)
Si1 C7 1.8929(15)
Si1 C3 1.8967(15)
Si1 C5 1.8996(15)
O1 C2 1.3570(16)
O1 C1 1.4563(16)
O7 C8 1.3465(17)
O7 C7 1.4621(17)
O3 C4 1.3356(17)
O3 C3 1.4601(17)
O5 C6 1.3315(17)
O5 C5 1.4578(18)
O8 C8 1.2237(17)
O2 C2 1.2245(17)
O6 C6 1.2213(17)
O4 C4 1.2132(17)
N4 C8 1.3345(19)
N4 H8 0.86(2)
N4 H7 0.87(2)
N3 C6 1.342(2)
N3 H6 0.86(2)
N3 H5 0.84(2)
N2 C4 1.3425(19)
N2 H4 0.88(2)
N2 H3 0.90(2)
N1 C2 1.3238(19)
N1 H1 0.843(19)
N1 H2 0.92(2)
C1 H1B 0.980(18)
C1 H1A 0.941(19)
C3 H3A 0.963(18)
C3 H3B 0.972(18)
C7 H7A 0.949(19)
C7 H7B 0.97(2)
C5 H5B 0.966(19)
C5 H5A 0.98(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
C5 O5 C6 O6 -2.9(2)
C5 O5 C6 N3 177.38(13)
C2 O1 C1 Si1 174.97(10)
C7 Si1 C1 O1 54.55(12)
C3 Si1 C1 O1 176.64(10)
C5 Si1 C1 O1 -59.39(12)
C1 O1 C2 O2 -1.47(19)
C1 O1 C2 N1 178.35(12)
C4 O3 C3 Si1 -175.41(10)
C1 Si1 C3 O3 14.16(12)
C7 Si1 C3 O3 129.92(10)
C5 Si1 C3 O3 -108.16(11)
C7 O7 C8 O8 9.4(2)
C7 O7 C8 N4 -172.48(12)
C8 O7 C7 Si1 -58.24(15)
C1 Si1 C7 O7 -151.88(10)
C3 Si1 C7 O7 94.64(12)
C5 Si1 C7 O7 -32.66(13)
C6 O5 C5 Si1 73.99(15)
C1 Si1 C5 O5 -108.01(11)
C7 Si1 C5 O5 136.72(11)
C3 Si1 C5 O5 8.91(14)
C3 O3 C4 O4 -7.5(2)
C3 O3 C4 N2 173.81(13)
loop_
_iucr_refine_instructions_details
;
TITL kx133_P21c in P2(1)/c
CELL  0.71073   7.3740   6.8890  26.8820   90.000   94.539   90.000
ZERR     4.00   0.0004   0.0004   0.0020    0.000    0.006    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O    SI
UNIT  32   64   16   32   4
MERG   2
SHEL 1000 0.8
FMAP   2
PLAN   25
ACTA
HTAB
BOND   $H
CONF
L.S.  10
TEMP  -100.00
WGHT    0.035200    0.564400
FVAR       0.47612
SI1   5    1.016679    0.159902    0.886968    11.00000    0.01480    0.01369 =
         0.01875    0.00199   -0.00028   -0.00149
O1    4    0.810164    0.425627    0.828753    11.00000    0.01627    0.01940 =
         0.02333    0.00633   -0.00320   -0.00045
O7    4    1.297540    0.380621    0.939368    11.00000    0.01750    0.01723 =
         0.02551    0.00182   -0.00329   -0.00237
O3    4    0.771320   -0.127017    0.898205    11.00000    0.02062    0.02695 =
         0.02789    0.00724   -0.00694   -0.00905
O5    4    1.255046   -0.069379    0.831360    11.00000    0.01984    0.02601 =
         0.02602   -0.00391   -0.00216    0.00256
O8    4    1.292841    0.069418    0.964270    11.00000    0.02054    0.01765 =
         0.04179    0.00415   -0.00316   -0.00226
O2    4    0.517483    0.387757    0.797404    11.00000    0.01668    0.02697 =
         0.03111    0.00174   -0.00398   -0.00386
O6    4    0.988351   -0.100385    0.786082    11.00000    0.01904    0.02480 =
         0.04008    0.00207   -0.00370    0.00049
O4    4    0.763398   -0.386117    0.949237    11.00000    0.02099    0.02295 =
         0.02871    0.00735    0.00106   -0.00035
N4    3    1.552389    0.249258    0.974406    11.00000    0.01776    0.01991 =
         0.03103    0.00539   -0.00189   -0.00154
N3    3    1.192233   -0.347014    0.790699    11.00000    0.02210    0.02664 =
         0.04403   -0.01010   -0.00361    0.00377
N2    3    0.519660   -0.298657    0.897142    11.00000    0.02069    0.02566 =
         0.03165    0.00910   -0.00313   -0.00560
N1    3    0.679562    0.654646    0.779983    11.00000    0.01894    0.02879 =
         0.02976    0.01055   -0.00403   -0.00269
C6    1    1.135241   -0.168009    0.801530    11.00000    0.01472    0.02332 =
         0.02188    0.00260    0.00191   -0.00161
C1    1    0.793005    0.241032    0.854362    11.00000    0.01755    0.01694 =
         0.02206    0.00488   -0.00040   -0.00207
C2    1    0.657520    0.483957    0.801305    11.00000    0.01622    0.02250 =
         0.01574   -0.00119    0.00040    0.00111
C3    1    0.951690   -0.070792    0.919719    11.00000    0.01687    0.01922 =
         0.02693    0.00498   -0.00240   -0.00373
C8    1    1.376649    0.221281    0.960412    11.00000    0.01981    0.01687 =
         0.02026   -0.00065    0.00251    0.00022
C7    1    1.100252    0.366401    0.929222    11.00000    0.01585    0.01850 =
         0.02878   -0.00109   -0.00171    0.00217
C5    1    1.201053    0.128869    0.842102    11.00000    0.02306    0.02045 =
         0.02380   -0.00233    0.00419   -0.00292
C4    1    0.690449   -0.279271    0.917832    11.00000    0.01997    0.01780 =
         0.01901   -0.00141    0.00302    0.00077
H1B   2    0.703741    0.256932    0.879209    11.00000    0.02917
H7A   2    1.046958    0.364506    0.960208    11.00000    0.02694
H5B   2    1.161929    0.191045    0.810888    11.00000    0.02783
H1    2    0.777492    0.717292    0.785181    11.00000    0.02796
H8    2    1.609512    0.158178    0.990904    11.00000    0.03478
H3A   2    1.035387   -0.175055    0.914689    11.00000    0.02793
H7B   2    1.068871    0.488359    0.912892    11.00000    0.03444
H1A   2    0.750280    0.146816    0.830939    11.00000    0.02569
H4    2    0.449317   -0.385621    0.909735    11.00000    0.03242
H3B   2    0.943820   -0.051736    0.955328    11.00000    0.02466
H6    2    1.120712   -0.417300    0.771038    11.00000    0.04125
H5A   2    1.315343    0.189758    0.855121    11.00000    0.03595
H7    2    1.605688    0.361169    0.970741    11.00000    0.03435
H5    2    1.296818   -0.385338    0.801129    11.00000    0.03869
H3    2    0.472074   -0.202115    0.877552    11.00000    0.04737
H2    2    0.585195    0.703751    0.759413    11.00000    0.04369
HKLF    4
 
REM  kx133_P21c in P2(1)/c
REM R1 =  0.0297 for   2506 Fo > 4sig(Fo)  and  0.0341 for all   2782 data
REM    254 parameters refined using      0 restraints
 
END
 
WGHT      0.0352      0.5644
REM Highest difference peak  0.363,  deepest hole -0.249,  1-sigma level  0.043
Q1    1   1.1058  0.1369  0.8601  11.00000  0.05    0.36
Q2    1   1.0755  0.2764  0.9099  11.00000  0.05    0.31
Q3    1   0.7857 -0.2296  0.9045  11.00000  0.05    0.30
Q4    1   0.9787  0.0267  0.9015  11.00000  0.05    0.28
Q5    1   0.8948  0.4800  0.8256  11.00000  0.05    0.27
Q6    1   0.9153  0.2148  0.8648  11.00000  0.05    0.23
Q7    1   0.7355 -0.0999  0.8819  11.00000  0.05    0.20
Q8    1   0.8412 -0.1040  0.9013  11.00000  0.05    0.19
Q9    1   0.8166 -0.0746  0.9092  11.00000  0.05    0.18
Q10   1   1.2061  0.3651  0.9321  11.00000  0.05    0.16
Q11   1   0.7512  0.4327  0.8116  11.00000  0.05    0.16
Q12   1   1.3373  0.3970  0.9202  11.00000  0.05    0.15
Q13   1   0.8081  0.3578  0.8401  11.00000  0.05    0.13
Q14   1   1.0933 -0.1107  0.7817  11.00000  0.05    0.13
Q15   1   1.3560  0.1323  0.9510  11.00000  0.05    0.13
Q16   1   0.8363  0.3472  0.8175  11.00000  0.05    0.13
Q17   1   1.3333  0.3029  0.9496  11.00000  0.05    0.13
Q18   1   1.2056  0.0270  0.8436  11.00000  0.05    0.13
Q19   1   1.4321 -0.4632  0.7914  11.00000  0.05    0.12
Q20   1   0.7655  0.6726  0.7698  11.00000  0.05    0.12
Q21   1   1.1598 -0.1418  0.8241  11.00000  0.05    0.12
Q22   1   1.0599 -0.1170  0.8112  11.00000  0.05    0.12
Q23   1   1.5379  0.1930  0.9384  11.00000  0.05    0.12
Q24   1   0.8625 -0.3431  0.9824  11.00000  0.05    0.12
Q25   1   1.0248 -0.1081  0.9507  11.00000  0.05    0.11
;
