#------------------------------------------------------------------------------
#$Date: 2015-07-05 12:16:56 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140153 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/10/4031086.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_4031086
loop_
_publ_author_name
'Axthammer, Quirin J.'
'Krumm, Burkhard'
'Klapötke, Thomas M'
_publ_section_title
;
 Synthesis of Energetic Nitrocarbamates from Polynitro Alcohols and Their
 Potential as High Energetic Oxidizers.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6329
_journal_page_last               6335
_journal_paper_doi               10.1021/acs.joc.5b00655
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C5 H7 N5 O10'
_chemical_formula_sum            'C5 H7 N5 O10'
_chemical_formula_weight         297.16
_chemical_name_common            '4,4,4-trinitrobutyl nitrocarbamate'
_chemical_name_systematic        '4,4,4-trinitrobutyl nitrocarbamate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Jul 30 09:41:18 2014'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5690(10)
_cell_length_b                   10.8030(8)
_cell_length_c                   25.5310(5)
_cell_measurement_reflns_used    3051
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8600
_cell_measurement_theta_min      4.3820
_cell_volume                     2363.4(3)
_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
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_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 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega  -89.00   -4.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -38.0000  -60.0000 85

  2 omega  -99.00  -39.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931 -179.0000   60.0000 60

  3 omega  -10.00   24.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -99.0000   30.0000 34

  4 omega  -23.00   22.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931  -99.0000 -164.0000 45

  5 omega  -89.00  -60.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931 -179.0000  -30.0000 29

  6 omega  -56.00  -29.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931   99.0000  -58.0000 27

  7 omega  -76.00   -6.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2931    0.0000  -30.0000 70

;
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0781973000
_diffrn_orient_matrix_UB_12      0.0098303000
_diffrn_orient_matrix_UB_13      -0.0080819000
_diffrn_orient_matrix_UB_21      0.0267364000
_diffrn_orient_matrix_UB_22      0.0158531000
_diffrn_orient_matrix_UB_23      -0.0254338000
_diffrn_orient_matrix_UB_31      -0.0053948000
_diffrn_orient_matrix_UB_32      -0.0629067000
_diffrn_orient_matrix_UB_33      -0.0077309000
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13957
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.41
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63469
_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    1.6702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0760
_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)+(0.1435P)²+0.0087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                3367
_reflns_number_total             4786
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            jo5b00655_si_002.cif
_cod_data_source_block           3e
_cod_depositor_comments
'Adding full bibliography for 4031080--4031086.cif.'
_cod_database_code               4031086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_refinement_flags
O1 O -0.0297(7) 0.5935(6) 0.1677(3) 0.1045(19) Uani 1 1 d .
O2 O -0.0671(13) 0.4607(7) 0.1019(4) 0.193(5) Uani 1 1 d .
O3 O -0.1459(6) 0.7189(5) 0.0592(3) 0.1034(18) Uani 1 1 d .
O4 O 0.0427(7) 0.8417(4) 0.0734(3) 0.1017(19) Uani 1 1 d .
O5 O 0.1975(10) 0.4724(6) 0.0423(3) 0.136(3) Uani 1 1 d .
O6 O 0.0904(8) 0.6082(5) -0.0009(2) 0.0976(17) Uani 1 1 d .
O7 O 0.4608(3) 0.8379(2) 0.15352(12) 0.0333(7) Uani 1 1 d .
O8 O 0.7091(3) 0.8512(3) 0.18097(13) 0.0445(8) Uani 1 1 d .
O9 O 0.7281(4) 1.0264(4) 0.25687(16) 0.0624(11) Uani 1 1 d .
O10 O 0.5026(5) 1.0859(4) 0.28493(17) 0.0755(13) Uani 1 1 d .
N1 N -0.0174(7) 0.5604(5) 0.1246(3) 0.082(2) Uani 1 1 d .
N2 N -0.0116(6) 0.7406(4) 0.0719(2) 0.0598(12) Uani 1 1 d .
N3 N 0.1210(7) 0.5583(5) 0.0403(3) 0.0748(17) Uani 1 1 d .
N4 N 0.5101(4) 0.9764(3) 0.21320(15) 0.0377(8) Uani 1 1 d D
N5 N 0.5877(4) 1.0309(4) 0.25414(16) 0.0428(9) Uani 1 1 d .
C1 C 0.0896(6) 0.6313(4) 0.0893(2) 0.0438(11) Uani 1 1 d .
C2 C 0.2379(6) 0.6657(4) 0.11718(18) 0.0408(11) Uani 1 1 d .
H1 H 0.2817 0.5903 0.1336 0.049 Uiso 1 1 calc R
H2 H 0.2122 0.7245 0.1456 0.049 Uiso 1 1 calc R
C3 C 0.3624(6) 0.7234(4) 0.08281(18) 0.0412(10) Uani 1 1 d .
H3 H 0.3889 0.6657 0.0540 0.049 Uiso 1 1 calc R
H4 H 0.3214 0.8005 0.0670 0.049 Uiso 1 1 calc R
C4 C 0.5064(5) 0.7522(4) 0.11372(17) 0.0366(10) Uani 1 1 d .
H5 H 0.5492 0.6758 0.1297 0.044 Uiso 1 1 calc R
H6 H 0.5872 0.7891 0.0908 0.044 Uiso 1 1 calc R
C5 C 0.5750(5) 0.8834(4) 0.18296(17) 0.0312(9) Uani 1 1 d .
O11 O 0.3675(7) 0.1754(5) 0.0489(3) 0.126(3) Uani 1 1 d .
O12 O 0.5093(6) 0.0458(3) 0.08886(16) 0.0619(10) Uani 1 1 d .
O13 O 0.3197(5) 0.3327(6) 0.1326(2) 0.0940(17) Uani 1 1 d .
O14 O 0.4822(4) 0.2754(4) 0.19116(16) 0.0589(10) Uani 1 1 d .
O15 O 0.5708(8) 0.4597(4) 0.0852(3) 0.107(2) Uani 1 1 d .
O16 O 0.5925(7) 0.3307(5) 0.0215(2) 0.0978(19) Uani 1 1 d .
O17 O 0.9569(3) 0.0473(3) 0.14887(12) 0.0376(7) Uani 1 1 d .
O18 O 1.2056(3) 0.0469(3) 0.17812(13) 0.0388(7) Uani 1 1 d .
O19 O 1.0057(5) -0.2088(4) 0.27618(17) 0.0787(15) Uani 1 1 d .
O20 O 1.2240(4) -0.1238(4) 0.25615(16) 0.0664(12) Uani 1 1 d .
N6 N 0.4467(5) 0.2943(4) 0.14689(19) 0.0518(11) Uani 1 1 d .
N7 N 0.4720(5) 0.1488(4) 0.07755(17) 0.0482(10) Uani 1 1 d .
N8 N 0.5755(5) 0.3597(4) 0.0658(2) 0.0503(11) Uani 1 1 d .
N9 N 1.0129(5) -0.0847(4) 0.20896(19) 0.0475(11) Uani 1 1 d .
N10 N 1.0877(4) -0.1405(4) 0.25026(17) 0.0490(10) Uani 1 1 d .
C6 C 0.5603(5) 0.2522(3) 0.10437(18) 0.0331(9) Uani 1 1 d .
C7 C 0.7184(5) 0.2182(4) 0.12601(17) 0.0329(9) Uani 1 1 d .
H9 H 0.7045 0.1513 0.1521 0.039 Uiso 1 1 calc R
H8 H 0.7612 0.2910 0.1447 0.039 Uiso 1 1 calc R
C8 C 0.8385(5) 0.1756(4) 0.08530(18) 0.0363(10) Uani 1 1 d .
H10 H 0.7986 0.1014 0.0669 0.044 Uiso 1 1 calc R
H11 H 0.8541 0.2418 0.0590 0.044 Uiso 1 1 calc R
C9 C 0.9919(5) 0.1455(4) 0.11091(16) 0.0342(9) Uani 1 1 d .
H12 H 1.0684 0.1164 0.0846 0.041 Uiso 1 1 calc R
H13 H 1.0350 0.2193 0.1288 0.041 Uiso 1 1 calc R
C10 C 1.0737(5) 0.0101(4) 0.17895(18) 0.0325(9) Uani 1 1 d .
H7 H 0.395(8) 0.986(9) 0.217(4) 0.13(3) Uiso 1 1 d D
H14 H 0.930(8) -0.079(5) 0.203(3) 0.060(19) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C5 O7 C4 116.1(3)
O1 N1 O2 130.5(8)
O1 N1 C1 117.9(5)
O2 N1 C1 111.0(8)
O4 N2 O3 123.8(5)
O4 N2 C1 118.5(5)
O3 N2 C1 117.6(5)
O5 N3 O6 121.9(7)
O5 N3 C1 119.4(6)
O6 N3 C1 116.8(5)
N5 N4 C5 122.8(4)
O9 N5 O10 125.2(4)
O9 N5 N4 120.7(4)
O10 N5 N4 114.1(4)
N1 C1 C2 111.1(4)
N1 C1 N3 110.0(5)
C2 C1 N3 111.9(4)
N1 C1 N2 102.9(4)
C2 C1 N2 115.2(4)
N3 C1 N2 105.2(4)
C1 C2 C3 115.0(4)
C4 C3 C2 111.1(4)
O7 C4 C3 106.5(3)
O8 C5 O7 125.0(4)
O8 C5 N4 128.2(4)
O7 C5 N4 106.7(3)
C10 O17 C9 116.6(3)
O14 N6 O13 124.8(5)
O14 N6 C6 117.6(4)
O13 N6 C6 117.2(5)
O11 N7 O12 125.1(5)
O11 N7 C6 118.4(5)
O12 N7 C6 116.4(4)
O16 N8 O15 130.0(5)
O16 N8 C6 115.2(5)
O15 N8 C6 114.8(5)
N10 N9 C10 125.1(4)
O20 N10 O19 126.2(4)
O20 N10 N9 119.2(4)
O19 N10 N9 114.5(4)
C7 C6 N7 115.8(3)
C7 C6 N6 112.6(4)
N7 C6 N6 102.9(4)
C7 C6 N8 110.1(4)
N7 C6 N8 108.2(4)
N6 C6 N8 106.6(3)
C6 C7 C8 115.3(3)
C9 C8 C7 110.9(4)
O17 C9 C8 105.4(3)
O18 C10 O17 127.0(4)
O18 C10 N9 127.7(4)
O17 C10 N9 105.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 N1 1.162(8)
O2 N1 1.295(9)
O3 N2 1.218(7)
O4 N2 1.187(6)
O5 N3 1.138(7)
O6 N3 1.210(7)
O7 C5 1.329(5)
O7 C4 1.430(5)
O8 C5 1.202(5)
O9 N5 1.206(5)
O10 N5 1.226(5)
N1 C1 1.495(8)
N2 C1 1.532(7)
N3 C1 1.504(8)
N4 N5 1.372(5)
N4 C5 1.383(6)
C1 C2 1.503(6)
C2 C3 1.515(6)
C3 C4 1.498(6)
O11 N7 1.192(6)
O12 N7 1.193(5)
O13 N6 1.221(6)
O14 N6 1.188(6)
O15 N8 1.189(7)
O16 N8 1.184(6)
O17 C10 1.324(5)
O17 C9 1.468(5)
O18 C10 1.198(5)
O19 N10 1.215(5)
O20 N10 1.191(5)
N6 C6 1.527(6)
N7 C6 1.512(6)
N8 C6 1.529(6)
N9 N10 1.374(5)
N9 C10 1.381(6)
C6 C7 1.508(5)
C7 C8 1.534(6)
C8 C9 1.504(6)
loop_
_iucr_refine_instructions_details
;
TITL 212121 in P2(1)2(1)2(1)
CELL  0.71073   8.5690  10.8030  25.5310   90.000   90.000   90.000
ZERR     8.00   0.0010   0.0008   0.0005    0.000    0.000    0.000
LATT  -1
SYMM  1/2 - X, - Y, 1/2 + Z
SYMM  1/2 + X, 1/2 - Y, - Z
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  40   56   40   80
MERG   2
OMIT     0   2  10
OMIT     1   0  10
OMIT     0   3   1
OMIT     1   1  21
OMIT     2   3   1
OMIT    -2   3   1
OMIT     0   1  26
OMIT     1   1  25
SHEL 0.8 1000
DFIX     0.900   0.100 N4 H7
FMAP   2
PLAN   25
ACTA    50.00
L.S.   5
TEMP  -100.00
WGHT    0.143500    0.008700
FVAR       0.09435
O1    4   -0.029679    0.593513    0.167665    11.00000    0.08758    0.12570 =
         0.10016    0.01844    0.02683   -0.03885
O2    4   -0.067138    0.460682    0.101890    11.00000    0.24279    0.11743 =
         0.21895    0.05401   -0.11019   -0.11494
O3    4   -0.145905    0.718882    0.059237    11.00000    0.04221    0.12375 =
         0.14434    0.01386   -0.01769    0.00655
O4    4    0.042688    0.841668    0.073379    11.00000    0.09025    0.05374 =
         0.16122   -0.00613   -0.03547    0.02472
O5    4    0.197521    0.472431    0.042347    11.00000    0.18256    0.09468 =
         0.12967   -0.06309   -0.08640    0.06385
O6    4    0.090395    0.608229   -0.000895    11.00000    0.09781    0.11794 =
         0.07692   -0.01353   -0.00970    0.00382
O7    4    0.460778    0.837949    0.153517    11.00000    0.02325    0.03791 =
         0.03874   -0.00686   -0.00013   -0.00041
O8    4    0.709079    0.851166    0.180975    11.00000    0.02138    0.05881 =
         0.05327   -0.00166   -0.00552   -0.00094
O9    4    0.728122    1.026406    0.256866    11.00000    0.03421    0.09127 =
         0.06181   -0.02043   -0.01129   -0.00866
O10   4    0.502568    1.085937    0.284927    11.00000    0.04860    0.11703 =
         0.06081   -0.04375   -0.00145   -0.00255
N1    3   -0.017373    0.560380    0.124571    11.00000    0.07423    0.09156 =
         0.08148    0.02934   -0.03190   -0.04548
N2    3   -0.011642    0.740646    0.071861    11.00000    0.05672    0.05727 =
         0.06535    0.00488   -0.01405   -0.00036
N3    3    0.120955    0.558339    0.040273    11.00000    0.06324    0.06869 =
         0.09235   -0.03324   -0.04080    0.01665
N4    3    0.510095    0.976390    0.213203    11.00000    0.02698    0.04759 =
         0.03844   -0.00619   -0.00390   -0.00535
N5    3    0.587714    1.030939    0.254143    11.00000    0.03267    0.05809 =
         0.03768   -0.00626   -0.00655   -0.00669
C1    1    0.089586    0.631265    0.089332    11.00000    0.04142    0.04136 =
         0.04867   -0.00092   -0.01522   -0.00429
C2    1    0.237936    0.665667    0.117184    11.00000    0.03854    0.04595 =
         0.03800    0.00188   -0.00902   -0.01278
AFIX  23
H1    2    0.281699    0.590284    0.133629    11.00000   -1.20000
H2    2    0.212217    0.724482    0.145641    11.00000   -1.20000
AFIX   0
C3    1    0.362381    0.723391    0.082808    11.00000    0.04323    0.04474 =
         0.03560   -0.00358   -0.00270   -0.00033
AFIX  23
H3    2    0.388936    0.665684    0.054034    11.00000   -1.20000
H4    2    0.321377    0.800514    0.067020    11.00000   -1.20000
AFIX   0
C4    1    0.506408    0.752167    0.113723    11.00000    0.03447    0.03729 =
         0.03799   -0.00471    0.00409    0.00060
AFIX  23
H5    2    0.549212    0.675838    0.129663    11.00000   -1.20000
H6    2    0.587204    0.789138    0.090842    11.00000   -1.20000
AFIX   0
C5    1    0.575024    0.883447    0.182963    11.00000    0.02115    0.03360 =
         0.03880    0.00467   -0.00076   -0.00328
O11   4    0.367544    0.175364    0.048852    11.00000    0.08857    0.09901 =
         0.19120   -0.00492   -0.09767   -0.00263
O12   4    0.509262    0.045810    0.088856    11.00000    0.07780    0.04101 =
         0.06674   -0.00236   -0.01165   -0.01259
O13   4    0.319713    0.332686    0.132616    11.00000    0.05178    0.13728 =
         0.09304    0.00784    0.00150    0.04186
O14   4    0.482197    0.275434    0.191164    11.00000    0.03916    0.08772 =
         0.04969   -0.01457    0.00204    0.01448
O15   4    0.570841    0.459748    0.085165    11.00000    0.14775    0.03967 =
         0.13274    0.00813   -0.02659   -0.00565
O16   4    0.592491    0.330711    0.021458    11.00000    0.10918    0.11589 =
         0.06828    0.04729    0.03060    0.05097
O17   4    0.956906    0.047277    0.148873    11.00000    0.02221    0.04828 =
         0.04228    0.01276   -0.00669    0.00184
O18   4    1.205600    0.046940    0.178118    11.00000    0.01606    0.05106 =
         0.04936    0.00298   -0.00421    0.00165
O19   4    1.005724   -0.208784    0.276177    11.00000    0.04134    0.11881 =
         0.07591    0.06390   -0.00686   -0.01184
O20   4    1.223997   -0.123819    0.256155    11.00000    0.02483    0.11291 =
         0.06149    0.04149   -0.00860    0.00487
N6    3    0.446744    0.294256    0.146889    11.00000    0.03911    0.05816 =
         0.05816   -0.00980    0.00187    0.01939
N7    3    0.471988    0.148810    0.077550    11.00000    0.02992    0.06238 =
         0.05233   -0.00705   -0.00462   -0.00262
N8    3    0.575526    0.359718    0.065798    11.00000    0.04048    0.05682 =
         0.05358    0.01657   -0.00869    0.00781
N9    3    1.012902   -0.084651    0.208964    11.00000    0.01732    0.06924 =
         0.05603    0.02567   -0.00587    0.00011
N10   3    1.087695   -0.140519    0.250258    11.00000    0.02768    0.07807 =
         0.04121    0.01809   -0.00288    0.00513
C6    1    0.560256    0.252159    0.104367    11.00000    0.03152    0.02897 =
         0.03894   -0.00354   -0.00768    0.00930
C7    1    0.718351    0.218243    0.126013    11.00000    0.02915    0.03588 =
         0.03356   -0.00394   -0.00471    0.00185
AFIX  23
H9    2    0.704534    0.151300    0.152085    11.00000   -1.20000
H8    2    0.761152    0.291014    0.144698    11.00000   -1.20000
AFIX   0
C8    1    0.838505    0.175585    0.085303    11.00000    0.02844    0.04302 =
         0.03730    0.00428   -0.00560    0.00898
AFIX  23
H10   2    0.798624    0.101376    0.066905    11.00000   -1.20000
H11   2    0.854092    0.241786    0.059005    11.00000   -1.20000
AFIX   0
C9    1    0.991897    0.145508    0.110913    11.00000    0.02563    0.04534 =
         0.03157    0.01204    0.00180    0.00139
AFIX  23
H12   2    1.068440    0.116354    0.084618    11.00000   -1.20000
H13   2    1.034996    0.219254    0.128819    11.00000   -1.20000
AFIX   0
C10   1    1.073712    0.010145    0.178945    11.00000    0.02684    0.03712 =
         0.03348   -0.00308    0.00038    0.00633
H7    2    0.395217    0.985973    0.216575    11.00000    0.12765
H14   2    0.929752   -0.079250    0.202690    11.00000    0.05955
HKLF    4
 
REM  212121 in P2(1)2(1)2(1)
REM R1 =  0.0760 for   3367 Fo > 4sig(Fo)  and  0.1046 for all   4786 data
REM    369 parameters refined using      1 restraints
 
END
 
WGHT      0.1435      0.0087
REM Highest difference peak  0.613,  deepest hole -0.318,  1-sigma level  0.079
Q1    1  -0.1662  0.6034  0.1306  11.00000  0.05    0.61
Q2    1   0.0243  0.4867  0.1630  11.00000  0.05    0.56
Q3    1  -0.0205  0.7165  0.0183  11.00000  0.05    0.52
Q4    1   0.4612  0.1813  0.0275  11.00000  0.05    0.50
Q5    1   0.0468  0.4296  0.0544  11.00000  0.05    0.40
Q6    1   0.4170  0.4231  0.1355  11.00000  0.05    0.40
Q7    1   0.0485  0.6480  0.0943  11.00000  0.05    0.34
Q8    1   0.6749  0.4301  0.0591  11.00000  0.05    0.32
Q9    1  -0.0151  0.4581  0.0403  11.00000  0.05    0.32
Q10   1   0.0570  0.5211  0.0732  11.00000  0.05    0.31
Q11   1   0.0761  0.4945  0.0692  11.00000  0.05    0.31
Q12   1   0.7125  0.4159  0.0403  11.00000  0.05    0.30
Q13   1   1.0133 -0.1491  0.2768  11.00000  0.05    0.27
Q14   1   1.0399  0.2817  0.0493  11.00000  0.05    0.27
Q15   1   0.4874  1.1562  0.2502  11.00000  0.05    0.27
Q16   1   0.4614  0.0134  0.1391  11.00000  0.05    0.25
Q17   1   0.0149  0.6197  0.2107  11.00000  0.05    0.24
Q18   1   0.3487  0.2114  0.0800  11.00000  0.05    0.24
Q19   1   1.0265 -0.2145  0.3116  11.00000  0.05    0.23
Q20   1   0.6899  0.0821  0.1811  11.00000  0.05    0.23
Q21   1   0.4597  0.5777  0.1235  11.00000  0.05    0.22
Q22   1   0.5538  0.2688  0.0886  11.00000  0.05    0.21
Q23   1   0.5022  0.7193  0.1148  11.00000  0.05    0.21
Q24   1   0.5004  0.3644  0.1262  11.00000  0.05    0.21
Q25   1   0.5230  1.1438  0.2254  11.00000  0.05    0.21
;
