#------------------------------------------------------------------------------
#$Date: 2017-12-05 01:42:54 +0200 (Tue, 05 Dec 2017) $
#$Revision: 203947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126794.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_4126794
loop_
_publ_author_name
'Zhang, Fanjun'
'Song, Heng'
'Zhuang, Xuewen'
'Tung, Chen-Ho'
'Wang, Wenguang'
_publ_section_title
;
 Iron-Catalyzed 1,2-Selective Hydroboration of N-Heteroarenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b11416
_journal_year                    2017
_chemical_formula_sum            'C33 H34 Fe N P S'
_chemical_formula_weight         563.49
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.953(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.063(6)
_cell_length_b                   9.464(3)
_cell_length_c                   16.113(5)
_cell_measurement_reflns_used    5925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.202
_cell_volume                     2821.2(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8041
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.199
_exptl_absorpt_coefficient_mu    0.688
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 1609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.126(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_full    0.660
_reflns_Friedel_fraction_max     0.677
_reflns_number_gt                4072
_reflns_number_total             4179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b11416_si_002.cif
_cod_data_source_block           7
_cod_original_cell_volume        2821.1(15)
_cod_database_code               4126794
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
_shelx_res_file
;
TITL Integration of 161226a
CELL 0.71 19.0626 9.4639 16.1131 90 103.9529 90
ZERR 4 0.0059 0.0029 0.005 0 0.0029 0
LATT -7
SYMM +X,-Y,0.5+Z
SFAC C H Fe N P S
UNIT 132 136 4 4 4 4

L.S. 4 0 0
PLAN  20
fmap 2 53
acta
OMIT -3 50
REM <olex2.extras>
REM <HklSrc "%.\\p.hkl">
REM </olex2.extras>

WGHT    0.033000
FVAR       0.30313
FE1   3   -0.534479   -0.084443   -0.498859    11.00000    0.02127    0.02145 =
         0.01794   -0.00016    0.00578   -0.00195
S1    6   -0.529680   -0.267661   -0.589949    11.00000    0.03775    0.02296 =
         0.02832   -0.00690    0.00856   -0.00720
P1    5   -0.418462   -0.052925   -0.493785    11.00000    0.02117    0.01641 =
         0.01875   -0.00031    0.00650    0.00000
N1    4   -0.565918    0.055228   -0.597234    11.00000    0.02167    0.02829 =
         0.02260    0.00280    0.00730    0.00066
C1    1   -0.553705   -0.215351   -0.401751    11.00000    0.02951    0.03127 =
         0.02397    0.00564    0.01206   -0.00150
C2    1   -0.621333   -0.186877   -0.463220    11.00000    0.02656    0.04099 =
         0.02501    0.00002    0.01012   -0.01014
C3    1   -0.633029   -0.040288   -0.464734    11.00000    0.02422    0.03853 =
         0.02532    0.00248    0.01250    0.00134
C4    1   -0.573933    0.026240   -0.405398    11.00000    0.02539    0.03443 =
         0.02150   -0.00181    0.01102    0.00012
C5    1   -0.525945   -0.083580   -0.366246    11.00000    0.02582    0.03227 =
         0.01880    0.00134    0.01076    0.00074
C6    1   -0.524680   -0.360086   -0.374831    11.00000    0.04399    0.03452 =
         0.04141    0.01182    0.01839   -0.00009
AFIX 137
H6A   2   -0.519498   -0.412143   -0.424140    11.00000   -1.50000
H6B   2   -0.557550   -0.408856   -0.348086    11.00000   -1.50000
H6C   2   -0.478434   -0.351789   -0.335055    11.00000   -1.50000
AFIX   0
C7    1   -0.671830   -0.298712   -0.509623    11.00000    0.03794    0.04817 =
         0.04485   -0.00055    0.01068   -0.01864
AFIX 137
H7A   2   -0.700695   -0.260355   -0.561945    11.00000   -1.50000
H7B   2   -0.702773   -0.329966   -0.474285    11.00000   -1.50000
H7C   2   -0.644276   -0.377252   -0.522278    11.00000   -1.50000
AFIX   0
C8    1   -0.698261    0.036502   -0.517081    11.00000    0.02370    0.06263 =
         0.04067    0.01052    0.01006    0.00796
AFIX 137
H8A   2   -0.683803    0.127328   -0.533653    11.00000   -1.50000
H8B   2   -0.733199    0.048700   -0.483583    11.00000   -1.50000
H8C   2   -0.719252   -0.017700   -0.567288    11.00000   -1.50000
AFIX   0
C9    1   -0.571650    0.177426   -0.377603    11.00000    0.03988    0.03820 =
         0.03836   -0.00632    0.01720    0.00756
AFIX 137
H9A   2   -0.522304    0.208388   -0.360527    11.00000   -1.50000
H9B   2   -0.593745    0.186142   -0.330241    11.00000   -1.50000
H9C   2   -0.597437    0.234715   -0.424212    11.00000   -1.50000
AFIX   0
C10   1   -0.463966   -0.062448   -0.289823    11.00000    0.02987    0.04896 =
         0.02321   -0.00084    0.01018    0.00344
AFIX 137
H10A  2   -0.432048   -0.142262   -0.283731    11.00000   -1.50000
H10B  2   -0.482102   -0.053269   -0.239435    11.00000   -1.50000
H10C  2   -0.438089    0.021708   -0.297399    11.00000   -1.50000
AFIX   0
C11   1   -0.449659   -0.246304   -0.623515    11.00000    0.03930    0.01712 =
         0.01873    0.00396    0.00738    0.00775
C12   1   -0.435317   -0.328992   -0.690512    11.00000    0.05669    0.02031 =
         0.02104    0.00019    0.00785    0.00947
AFIX  43
H12   2   -0.470385   -0.390505   -0.720637    11.00000   -1.20000
AFIX   0
C13   1   -0.369720   -0.318827   -0.711311    11.00000    0.07287    0.03180 =
         0.02276    0.00667    0.02177    0.02710
AFIX  43
H13   2   -0.361110   -0.374054   -0.755560    11.00000   -1.20000
AFIX   0
C14   1   -0.315615   -0.227705   -0.667731    11.00000    0.04795    0.03964 =
         0.03561    0.00915    0.02363    0.01814
AFIX  43
H14   2   -0.271379   -0.222565   -0.682362    11.00000   -1.20000
AFIX   0
C15   1   -0.329063   -0.145441   -0.602541    11.00000    0.03325    0.03297 =
         0.03192    0.00627    0.01366    0.01015
AFIX  43
H15   2   -0.293265   -0.085444   -0.572324    11.00000   -1.20000
AFIX   0
C16   1   -0.396233   -0.151488   -0.581437    11.00000    0.03168    0.01506 =
         0.02095    0.00412    0.00766    0.00686
C17   1   -0.391333    0.130378   -0.507112    11.00000    0.01818    0.01723 =
         0.02412    0.00010    0.00217   -0.00149
C18   1   -0.379152    0.181247   -0.583267    11.00000    0.02369    0.02645 =
         0.02282   -0.00089    0.00423   -0.00046
AFIX  43
H18   2   -0.375009    0.118463   -0.626231    11.00000   -1.20000
AFIX   0
C19   1   -0.373148    0.325388   -0.595434    11.00000    0.03074    0.02656 =
         0.02747    0.00990    0.00528   -0.00201
AFIX  43
H19   2   -0.365819    0.358196   -0.647093    11.00000   -1.20000
AFIX   0
C20   1   -0.377821    0.420745   -0.532602    11.00000    0.03803    0.01541 =
         0.03658    0.00648    0.00248   -0.00286
AFIX  43
H20   2   -0.373769    0.517205   -0.541434    11.00000   -1.20000
AFIX   0
C21   1   -0.388707    0.370375   -0.455676    11.00000    0.04141    0.02009 =
         0.02819   -0.00202    0.00675   -0.00015
AFIX  43
H21   2   -0.391519    0.433635   -0.412429    11.00000   -1.20000
AFIX   0
C22   1   -0.395418    0.226567   -0.442811    11.00000    0.03502    0.01790 =
         0.02779    0.00066    0.01148   -0.00099
AFIX  43
H22   2   -0.402680    0.194090   -0.391050    11.00000   -1.20000
AFIX   0
C23   1   -0.346359   -0.117731   -0.403405    11.00000    0.02216    0.01763 =
         0.02069    0.00057    0.00841    0.00142
C24   1   -0.294318   -0.034595   -0.350069    11.00000    0.03493    0.02062 =
         0.04589    0.00453   -0.00733   -0.00049
AFIX  43
H24   2   -0.292470    0.061883   -0.360300    11.00000   -1.20000
AFIX   0
C25   1   -0.245102   -0.094998   -0.281600    11.00000    0.04400    0.03758 =
         0.05222   -0.00355   -0.01685   -0.00412
AFIX  43
H25   2   -0.211488   -0.038178   -0.245029    11.00000   -1.20000
AFIX   0
C26   1   -0.245633   -0.237755   -0.267439    11.00000    0.04391    0.03617 =
         0.03668    0.00835   -0.00387    0.01274
AFIX  43
H26   2   -0.212045   -0.277716   -0.221896    11.00000   -1.20000
AFIX   0
C27   1   -0.295768   -0.321535   -0.320531    11.00000    0.04369    0.02293 =
         0.03903    0.00868    0.00785    0.00886
AFIX  43
H27   2   -0.295813   -0.418597   -0.311527    11.00000   -1.20000
AFIX   0
C28   1   -0.346390   -0.261395   -0.387648    11.00000    0.03239    0.02073 =
         0.03127   -0.00082    0.00592    0.00007
AFIX  43
H28   2   -0.380925   -0.318552   -0.422640    11.00000   -1.20000
AFIX   0
C29   1   -0.606334    0.015157   -0.674347    11.00000    0.02450    0.04161 =
         0.02426   -0.00146    0.00739    0.00013
AFIX  43
H29   2   -0.613397   -0.080964   -0.685206    11.00000   -1.20000
AFIX   0
C30   1   -0.637742    0.108982   -0.737942    11.00000    0.02880    0.06468 =
         0.02402    0.00630    0.00834    0.01190
AFIX  43
H30   2   -0.665422    0.075734   -0.789882    11.00000   -1.20000
AFIX   0
C31   1   -0.628025    0.251843   -0.724356    11.00000    0.03545    0.05970 =
         0.03447    0.02238    0.01745    0.02028
AFIX  43
H31   2   -0.648628    0.316889   -0.766457    11.00000   -1.20000
AFIX   0
C32   1   -0.586568    0.295328   -0.645940    11.00000    0.03295    0.03219 =
         0.05388    0.01306    0.01463    0.01087
AFIX  43
H32   2   -0.578637    0.391065   -0.634377    11.00000   -1.20000
AFIX   0
C33   1   -0.557069    0.196123   -0.585027    11.00000    0.02837    0.02896 =
         0.03559    0.00207    0.00630    0.00256
AFIX  43
H33   2   -0.529539    0.227724   -0.532591    11.00000   -1.20000
AFIX   0
HKLF 4

REM  Integration of 161226a
REM R1 =  0.0238 for    4072 Fo > 4sig(Fo)  and  0.0248 for all    4179 data
REM    339 parameters refined using      2 restraints

END

WGHT      0.0326      0.0000

REM Highest difference peak  0.241,  deepest hole -0.213,  1-sigma level  0.048
Q1    1  -0.4159 -0.2130 -0.5951  11.00000  0.05    0.24
Q2    1  -0.4746 -0.0652 -0.4927  11.00000  0.05    0.23
Q3    1  -0.3797 -0.0824 -0.4413  11.00000  0.05    0.21
Q4    1  -0.4121 -0.0949 -0.5651  11.00000  0.05    0.20
Q5    1  -0.4400 -0.2861 -0.6446  11.00000  0.05    0.19
Q6    1  -0.4929 -0.1402 -0.4650  11.00000  0.05    0.17
Q7    1  -0.4323 -0.1601 -0.6211  11.00000  0.05    0.17
Q8    1  -0.5356 -0.0821 -0.4379  11.00000  0.05    0.16
Q9    1  -0.4775 -0.2957 -0.5724  11.00000  0.05    0.16
Q10   1  -0.4013  0.2654 -0.5971  11.00000  0.05    0.16
Q11   1  -0.4647  0.3386 -0.3485  11.00000  0.05    0.16
Q12   1  -0.4754 -0.2598 -0.5987  11.00000  0.05    0.16
Q13   1  -0.4793 -0.4125 -0.6909  11.00000  0.05    0.16
Q14   1  -0.3636 -0.1417 -0.5798  11.00000  0.05    0.16
Q15   1  -0.4577  0.2075 -0.6243  11.00000  0.05    0.16
Q16   1  -0.4651 -0.4333 -0.4432  11.00000  0.05    0.15
Q17   1  -0.5068  0.3983 -0.6794  11.00000  0.05    0.15
Q18   1  -0.5869 -0.2043 -0.4349  11.00000  0.05    0.15
Q19   1  -0.5274 -0.1661 -0.5816  11.00000  0.05    0.15
Q20   1  -0.5810 -0.0873 -0.5397  11.00000  0.05    0.15
;
_shelx_res_checksum              36204
_shelx_hkl_file
;
  -2   0   0 6730.88 232.508   1
   4   0   0 2826.58 107.294   2
  -4   0   0 3387.22 107.904   1
  -6   0   0 4110.02 138.037   1
   6   0   0 3861.02 137.918   2
   8   0   0 1977.58 70.1085   2
  -8   0   0 2026.26 70.2354   1
 -10   0   0 749.397 27.6383   1
  10   0   0 752.849 27.5215   2
 -12   0   0 752.009 27.9785   1
  12   0   0 747.407 27.8108   2
 -14   0   0 394.006 16.4130   1
  14   0   0 413.052 16.4416   2
 -16   0   0 87.0986 6.19218   1
  16   0   0 93.8189 6.12088   2
 -18   0   0 265.240 13.3847   1
  18   0   0 316.091 13.6044   2
 -20   0   0 196.792 10.9196   1
  20   0   0 208.969 10.9817   1
  20   0   0 245.600 12.9832   2
  22   0   0 81.9710 7.05453   1
 -22   0   0 71.4445 6.98881   1
  24   0   0 51.9792 6.34234   1
 -24   0   0 52.7313 6.46407   1
   1  -1   0 4553.71 186.160   1
   1   1   0 6174.69 186.517   2
  -1   1   0 5426.84 186.199   2
   3  -1   0 1139.52 40.5226   2
  -3  -1   0 1239.05 40.5715   1
  -3   1   0 1161.28 40.5318   2
  -3   1   0 1236.91 40.7111   1
   3   1   0 1057.31 40.7394   2
   5  -1   0 68.4156 3.22896   2
  -5  -1   0 81.1597 3.50883   1
   5   1   0 65.4468 3.57984   2
  -5   1   0 76.0045 3.26384   2
  -5   1   0 80.7151 3.67185   1
   7  -1   0 575.118 22.9570   2
  -7  -1   0 696.421 23.3120   1
   7   1   0 637.704 23.4338   2
  -7   1   0 661.753 23.3914   1
   9  -1   0 710.419 25.4305   2
  -9  -1   0 718.760 25.6521   1
   9   1   0 686.545 25.7508   2
  -9   1   0 684.689 25.7347   1
  11  -1   0 285.362 11.1571   2
 -11  -1   0 269.051 11.2310   1
 -11   1   0 259.253 11.4068   1
  11   1   0 275.038 11.5313   2
  13  -1   0 177.435 8.64600   2
 -13  -1   0 208.398 9.16418   1
 -13   1   0 207.288 9.30799   1
  13   1   0 181.869 9.10190   2
  15  -1   0 126.121 7.16230   2
 -15  -1   0 149.068 7.75499   1
  15   1   0 122.489 7.50177   2
 -15   1   0 159.173 8.00218   1
 -17  -1   0 181.571 9.56801   1
  17  -1   0 189.696 9.56949   2
  17  -1   0 218.740 10.2925   1
  17   1   0 197.359 10.1152   2
 -17   1   0 188.452 10.0824   1
  19  -1   0 53.3181 5.55658   1
 -19  -1   0 44.9040 5.19908   1
 -19   1   0 47.7749 5.51217   1
  19   1   0 60.9211 5.87972   2
 -21  -1   0 13.7524 3.85909   1
  21  -1   0 17.1549 3.95726   1
  21   1   0 15.4123 4.07135   2
  21   1   0 9.46904 3.32225   1
 -21   1   0 11.5135 3.24965   1
  23  -1   0 5.76266 2.86061   1
 -23  -1   0 10.0344 3.79738   1
 -23   1   0 7.13982 3.03969   1
  23   1   0 2.35967 3.21418   1
   0  -2   0 861.280 29.3622   1
   0   2   0 830.522 29.7253   2
   2  -2   0 160.778 6.07630   1
  -2  -2   0 155.048 5.85781   1
  -2   2   0 171.226 6.10297   1
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  -9   1  17 103.205 6.68466   1
  -9   1  17 92.0719 6.53523   2
  -7  -1  17 72.9444 6.09376   1
  -7   1  17 57.6321 4.80048   1
  -5  -1  17 15.0953 3.29142   1
  -5   1  17 19.9802 3.73375   1
  -3  -1  17 1.49658 3.20944   1
  -3   1  17 3.03929 2.28044   1
  -1  -1  17 7.97905 3.70960   1
  -1   1  17 14.0187 3.70021   1
   1  -1  17 1.76365 3.39408   1
   1   1  17 5.42168 3.37955   1
   3  -1  17 -7.3029 2.86458   1
   3   1  17 -6.2281 2.78020   1
   5  -1  17 22.8010 4.23562   1
   7  -1  17 -1.4987 2.36004   1
   9  -1  17 12.3521 4.48869   1
  18  -2 -17 83.3856 8.70822   2
 -18  -2  17 85.8393 6.69721   1
 -18   2  17 95.0780 7.11015   1
  18   2 -17 77.5831 8.37712   2
 -16  -2  17 62.9557 5.61565   1
  16  -2 -17 59.8318 6.99411   2
 -16   2  17 69.8989 6.09063   1
  16   2 -17 56.4423 6.88073   2
 -16   2  17 73.5723 7.08092   2
 -14  -2  17 30.2583 4.22707   1
  14  -2 -17 24.0790 4.71876   2
 -14   2  17 27.8779 4.14418   1
  14   2 -17 30.5639 4.93216   2
 -14   2  17 30.8369 4.89350   2
  12  -2 -17 89.0498 7.28347   2
 -12  -2  17 77.2738 6.68078   1
 -12   2  17 77.8279 5.94762   1
 -12   2  17 88.9528 6.87510   2
  10  -2 -17 150.538 9.13431   2
 -10  -2  17 169.624 9.51397   1
 -10   2  17 159.574 8.51441   1
 -10   2  17 150.253 8.96014   2
  -8  -2  17 129.147 8.17001   1
   8  -2 -17 111.811 7.51679   2
  -8   2  17 123.536 7.55349   2
  -8   2  17 113.953 7.09612   1
  -6  -2  17 119.141 7.64668   1
  -6   2  17 121.432 8.05880   1
  -4  -2  17 158.096 9.64547   1
  -2  -2  17 134.685 8.98263   1
   0  -2  17 17.8317 4.36410   1
   2  -2  17 40.4914 5.70251   1
   4  -2  17 40.9288 5.30569   1
   6  -2  17 58.4116 6.08092   1
   8  -2  17 71.2713 7.56765   1
  17  -3 -17 141.171 10.1605   2
 -17  -3  17 135.445 8.90901   1
  17   3 -17 120.945 9.64459   2
 -17   3  17 125.133 9.51221   2
 -15  -3  17 60.8142 6.04479   1
  15  -3 -17 49.3434 6.52824   2
 -15   3  17 50.7325 6.24805   2
  15   3 -17 50.0184 6.33107   2
  13  -3 -17 49.3423 6.02514   2
 -13  -3  17 46.2719 5.45167   1
 -13   3  17 39.9354 5.38269   2
  11  -3 -17 169.003 9.62059   2
 -11  -3  17 139.890 9.09620   1
 -11   3  17 140.875 9.02972   2
   9  -3 -17 260.641 12.8955   2
  -9  -3  17 264.814 13.1221   1
  -9   3  17 258.188 12.8061   2
   7  -3 -17 310.332 13.9435   2
  -7  -3  17 281.057 13.9341   1
  -7   3  17 297.440 13.7834   2
  -5  -3  17 117.199 7.80336   1
  -5   3  17 112.678 8.12305   2
  -3  -3  17 258.941 13.0410   1
  -1  -3  17 225.792 11.9766   1
   1  -3  17 174.432 10.8932   1
   3  -3  17 81.2597 6.97377   1
   5  -3  17 139.240 9.27908   1
   7  -3  17 201.220 11.7031   1
  16  -4 -17 65.9080 7.59809   2
 -16  -4  17 70.9910 6.09199   1
 -16   4  17 75.7858 7.54385   2
 -14  -4  17 18.9217 3.76874   1
  14  -4 -17 6.45292 4.00144   2
 -14   4  17 17.5171 4.27109   2
 -12  -4  17 0.74528 3.07404   1
  12  -4 -17 6.61048 3.53391   2
 -12   4  17 -0.0949 2.81556   2
 -10  -4  17 105.059 7.73606   1
  10  -4 -17 104.370 7.21364   2
 -10   4  17 96.2608 6.94692   2
   8  -4 -17 205.625 10.8460   2
  -8  -4  17 229.451 11.7559   1
  -8   4  17 199.034 10.7121   2
   6  -4 -17 76.9366 6.37037   2
  -6  -4  17 86.5656 7.37602   1
  -6   4  17 78.3423 6.25669   2
  -4  -4  17 6.91384 4.05722   1
   4  -4 -17 14.2026 3.44827   2
  -4   4  17 11.8616 3.04935   2
  -2  -4  17 75.2783 7.53888   1
   0  -4  17 80.9194 6.98445   1
   2  -4  17 51.8293 6.79886   1
   4  -4  17 -2.1156 3.73853   1
   6  -4  17 44.2636 6.67528   1
 -13  -5  17 7.20209 2.95310   1
  13  -5 -17 2.57376 3.82969   2
 -13   5  17 5.80209 3.60255   2
  11  -5 -17 24.3684 4.81843   2
 -11  -5  17 23.5182 3.97718   1
 -11   5  17 24.9468 4.56506   2
   9  -5 -17 60.3561 6.25264   2
  -9  -5  17 57.6445 5.59706   1
  -9   5  17 64.6492 6.15667   2
   7  -5 -17 62.0948 5.56959   2
  -7  -5  17 70.9536 6.12994   1
  -7   5  17 63.9780 5.57584   2
  -5  -5  17 19.3579 4.10040   1
   5  -5 -17 18.1279 3.75225   2
  -5   5  17 19.8340 3.53979   2
  -3  -5  17 11.7926 3.66590   1
  -3   5  17 9.71395 2.98259   2
  -1  -5  17 17.6893 4.95187   1
   1  -5  17 37.5502 5.49233   1
   3  -5  17 30.3230 5.79298   1
   5  -5  17 14.9789 5.03904   1
 -12  -6  17 20.8661 4.51239   1
  12  -6 -17 20.2234 4.94117   2
 -12   6  17 19.3211 4.38907   2
  10  -6 -17 42.5002 5.80150   2
 -10  -6  17 41.3562 5.59426   1
 -10   6  17 42.0082 5.67660   2
   8  -6 -17 34.6565 5.22983   2
  -8  -6  17 29.0405 4.92188   1
  -8   6  17 29.3628 4.84565   2
  -6  -6  17 29.8150 5.30090   1
   6  -6 -17 41.2487 5.33195   2
  -6   6  17 31.3900 4.84765   2
  -4  -6  17 16.1156 4.05197   1
  -4   6  17 18.5608 3.93947   2
  -2  -6  17 68.7689 7.56740   1
  -2   6  17 73.2301 6.40892   2
   0  -6  17 31.9898 5.93590   1
   2  -6  17 6.52767 4.74139   1
   7  -7 -17 4.46667 3.74383   2
  -7  -7  17 4.59675 3.98651   1
  -7   7  17 4.24722 3.38132   2
  -5  -7  17 3.10679 3.04721   1
  -5   7  17 2.26913 3.10003   2
  -3  -7  17 24.8374 5.63681   1
  -3   7  17 26.0868 4.64443   2
 -16   0  18 112.214 7.73349   1
  16   0 -18 90.5783 8.37262   2
 -14   0  18 127.000 8.17788   1
  14   0 -18 116.772 8.75371   2
  12   0 -18 31.9074 4.95452   2
 -12   0  18 30.2544 4.43421   1
 -10   0  18 125.353 8.03914   1
  -8   0  18 182.190 9.98316   1
  -6   0  18 151.839 8.63464   1
  -4   0  18 68.9014 6.32079   1
  -2   0  18 45.5648 5.56401   1
   0   0  18 60.6152 6.40346   1
   2   0  18 30.7279 5.11745   1
   4   0  18 46.7787 6.02632   1
   6   0  18 63.2070 6.98561   1
 -17  -1  18 54.2464 5.36198   1
  17  -1 -18 42.3829 6.46770   2
 -17   1  18 60.6733 6.12817   1
  17   1 -18 44.1529 6.66761   2
  15  -1 -18 37.4508 5.74863   2
 -15  -1  18 54.5596 5.14718   1
  15   1 -18 36.3592 5.82280   2
 -15   1  18 42.5893 5.08188   1
 -13  -1  18 38.5281 4.70912   1
  13  -1 -18 47.2998 5.19608   2
 -13   1  18 35.2339 4.61656   1
 -13   1  18 40.8141 5.02622   2
  11  -1 -18 167.419 9.52990   2
 -11  -1  18 164.267 8.98639   1
 -11   1  18 144.295 8.72713   1
 -11   1  18 140.738 9.01937   2
  -9  -1  18 85.0509 6.98529   1
  -9   1  18 103.957 6.89797   1
  -7  -1  18 78.7778 6.70311   1
  -7   1  18 78.1059 5.68208   1
  -5  -1  18 7.01137 3.54925   1
  -5   1  18 14.4802 3.44879   1
  -3  -1  18 108.052 8.15900   1
  -3   1  18 119.783 7.86211   1
  -1  -1  18 114.680 8.42592   1
  -1   1  18 111.281 7.91143   1
   1  -1  18 50.3622 6.24055   1
   1   1  18 58.0776 6.29150   1
   3  -1  18 24.7154 5.22338   1
   5  -1  18 11.5390 4.59805   1
   7  -1  18 81.3893 7.97280   1
 -16  -2  18 21.3132 4.38162   1
  16  -2 -18 14.2619 4.16662   2
 -16   2  18 12.6589 4.21175   2
  16   2 -18 25.1960 5.35389   2
 -16   2  18 18.5221 3.45443   1
  14  -2 -18 4.43017 3.64658   2
 -14  -2  18 0.53819 3.12129   1
 -14   2  18 -1.5307 2.91610   2
 -14   2  18 1.35413 2.50495   1
 -12  -2  18 75.4167 6.81406   1
  12  -2 -18 81.1879 7.23759   2
 -12   2  18 77.7442 6.73649   2
 -12   2  18 79.5798 6.01076   1
 -10  -2  18 56.7691 5.98605   1
  10  -2 -18 54.2933 5.76569   2
 -10   2  18 43.4925 5.19694   2
 -10   2  18 33.3172 4.95973   1
  -8  -2  18 40.0816 5.24308   1
  -6  -2  18 11.3274 3.79856   1
  -4  -2  18 102.646 8.02723   1
  -2  -2  18 155.325 10.0054   1
   0  -2  18 49.4703 6.24783   1
   2  -2  18 26.3113 5.38743   1
   4  -2  18 3.98102 3.23393   1
   6  -2  18 50.6544 6.29448   1
  15  -3 -18 14.3705 4.65329   2
 -15  -3  18 10.9303 3.90106   1
 -15   3  18 11.6356 4.18036   2
 -13  -3  18 4.01616 3.41087   1
  13  -3 -18 0.19038 3.31492   2
 -13   3  18 0.30289 2.85467   2
  11  -3 -18 18.9901 3.64469   2
 -11  -3  18 24.3235 4.52864   1
 -11   3  18 15.9571 3.36729   2
   9  -3 -18 1.81308 2.88264   2
  -9  -3  18 -0.6671 2.97645   1
  -9   3  18 2.36558 2.66929   2
  -7  -3  18 20.5115 4.52058   1
  -7   3  18 20.5118 4.41617   2
  -5  -3  18 57.4742 6.53411   1
  -3  -3  18 7.27800 4.16348   1
  -1  -3  18 6.39706 4.03662   1
   1  -3  18 14.2752 4.84965   1
   3  -3  18 12.4138 3.98885   1
   5  -3  18 0.47084 3.19749   1
 -14  -4  18 29.8020 5.06301   1
  14  -4 -18 35.3529 5.73891   2
 -14   4  18 35.2885 5.47417   2
  12  -4 -18 24.8382 4.96141   2
 -12  -4  18 26.6832 4.82849   1
 -12   4  18 24.6302 4.65058   2
 -10  -4  18 15.9000 4.09567   1
  10  -4 -18 9.25650 3.60136   2
 -10   4  18 10.1665 3.47237   2
  -8  -4  18 4.52433 3.59694   1
   8  -4 -18 10.4052 3.52485   2
  -8   4  18 6.55962 2.94338   2
  -6  -4  18 72.3008 7.15260   1
   6  -4 -18 80.3297 6.54125   2
  -6   4  18 66.3853 5.54645   2
  -4  -4  18 61.7518 6.20300   1
  -2  -4  18 18.7202 4.35297   1
   0  -4  18 -5.5253 3.55795   1
   2  -4  18 50.3634 6.92338   1
   4  -4  18 59.0418 7.45815   1
  11  -5 -18 38.5109 5.27146   2
 -11  -5  18 51.0547 5.38358   1
 -11   5  18 46.7392 5.24395   2
   9  -5 -18 25.1546 4.22158   2
  -9  -5  18 29.0030 4.51933   1
  -9   5  18 25.5891 4.19737   2
   7  -5 -18 26.0259 4.49315   2
  -7  -5  18 23.9639 4.86197   1
  -7   5  18 24.7821 4.28598   2
  -5  -5  18 17.5118 4.76158   1
   5  -5 -18 16.7433 3.75212   2
  -5   5  18 20.8983 3.93750   2
  -3  -5  18 9.40822 4.60794   1
  -1  -5  18 29.0985 5.07434   1
   1  -5  18 30.2984 5.94063   1
  -8  -6  18 80.2653 6.86157   1
   8  -6 -18 80.1636 7.44559   2
  -8   6  18 86.1035 7.39930   2
  -6  -6  18 28.6614 4.79646   1
   6  -6 -18 26.2633 4.75467   2
  -6   6  18 32.7130 4.93227   2
  -4  -6  18 2.57362 4.29384   1
   4  -6 -18 6.16800 3.31391   2
  -4   6  18 10.9436 3.51574   2
  -2  -6  18 4.34828 3.56904   1
 -14   0  19 1.02238 3.07888   1
  14   0 -19 1.38455 3.68770   2
 -12   0  19 -4.8367 2.59600   1
 -10   0  19 -2.0354 2.66429   1
  -8   0  19 0.38157 2.84049   1
  -6   0  19 -0.4797 2.79548   1
  -4   0  19 -5.5635 2.70739   1
  -2   0  19 -3.8339 3.18279   1
   0   0  19 -2.1332 3.39061   1
   2   0  19 -10.510 3.00429   1
   4   0  19 -9.6699 3.14109   1
 -15  -1  19 68.4086 6.51836   1
  15  -1 -19 51.9175 6.64295   2
 -15   1  19 63.3507 6.14601   1
 -13  -1  19 4.81511 2.64677   1
  13  -1 -19 2.51563 3.68076   2
 -13   1  19 3.81136 3.00091   1
 -13   1  19 -0.3971 3.07382   2
 -11  -1  19 120.782 7.90333   1
 -11   1  19 126.608 8.06396   1
  -9  -1  19 147.376 8.99442   1
  -9   1  19 168.998 9.32670   1
  -7  -1  19 11.7613 3.78343   1
  -7   1  19 16.1951 3.70770   1
  -5  -1  19 72.9606 6.12304   1
  -5   1  19 65.3515 6.09113   1
  -3  -1  19 46.2543 5.42981   1
  -3   1  19 42.9166 5.45782   1
  -1  -1  19 15.3506 4.61364   1
   1  -1  19 3.47147 3.96208   1
   3  -1  19 -10.065 3.36622   1
 -14  -2  19 21.1883 4.43737   1
  14  -2 -19 13.6728 4.53140   2
 -14   2  19 20.3976 4.55818   2
 -12  -2  19 44.3642 5.68383   1
  12  -2 -19 48.9458 5.97976   2
 -12   2  19 41.4198 5.49380   2
 -10  -2  19 160.093 9.88364   1
  -8  -2  19 78.7588 7.14682   1
  -6  -2  19 0.62098 3.34574   1
  -4  -2  19 76.5071 7.40459   1
  -2  -2  19 72.2472 6.64858   1
   0  -2  19 119.093 9.30997   1
   2  -2  19 9.91793 4.76504   1
   4  -2  19 3.02804 4.52033   1
  13  -3 -19 11.5415 4.39682   2
 -13  -3  19 7.91423 3.91543   1
 -13   3  19 12.7425 4.02559   2
  11  -3 -19 153.656 9.56346   2
 -11  -3  19 143.927 9.48799   1
 -11   3  19 129.751 9.00082   2
  -9  -3  19 61.5615 6.63376   1
  -9   3  19 60.1539 8.29437   2
  -7  -3  19 8.18539 3.92817   1
  -5  -3  19 26.5915 4.60663   1
  -3  -3  19 88.8646 7.41463   1
  -1  -3  19 125.907 9.68337   1
   1  -3  19 55.2577 7.21172   1
   3  -3  19 -2.6619 2.92211   1
  10  -4 -19 90.8980 7.52054   2
 -10  -4  19 81.0618 7.43870   1
 -10   4  19 67.0998 6.76347   2
   8  -4 -19 19.7277 4.35134   2
  -8  -4  19 33.4873 4.82909   1
  -8   4  19 24.4700 4.29444   2
  -6  -4  19 12.7017 3.76315   1
  -4  -4  19 3.79684 4.22456   1
  -2  -4  19 40.0700 5.60974   1
   0  -4  19 76.2798 8.25993   1
   7  -5 -19 53.3958 6.29647   2
  -7  -5  19 58.5616 6.86694   1
  -7   5  19 66.4846 6.39549   2
  -5  -5  19 6.48043 3.47905   1
  -3  -5  19 1.32143 4.71909   1
 -12   0  20 6.00042 3.46613   1
 -10   0  20 91.4449 7.34799   1
  -8   0  20 203.192 11.2109   1
  -6   0  20 89.7243 7.39122   1
  -4   0  20 53.3904 6.14361   1
  -2   0  20 221.073 12.3784   1
 -11  -1  20 14.2488 3.53980   1
 -11   1  20 21.7215 4.25732   1
  -9  -1  20 122.286 8.06729   1
  -9   1  20 122.858 8.24701   1
  -7  -1  20 41.9714 5.65536   1
  -5  -1  20 36.1251 5.51282   1
  -3  -1  20 68.6932 7.36194   1
  -1  -1  20 118.246 9.19782   1
   1  -1  20 48.8728 6.68573   1
 -10  -2  20 17.4373 4.34148   1
  -8  -2  20 12.8711 3.50762   1
  -6  -2  20 8.82124 3.29841   1
  -4  -2  20 32.2242 5.68647   1
  -2  -2  20 40.7428 6.27259   1
   0  -2  20 25.9354 5.76513   1
  -9  -3  20 16.8574 4.47661   1
  -7  -3  20 -1.9791 2.42524   1
  -5  -3  20 2.48181 4.06452   1
  -3  -3  20 -3.5340 3.84823   1
   0   0   0    0.00    0.00   0

 _exptl_absorpt_process_details
;
_shelx_hkl_checksum              50238
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Fe1 Fe -0.53448(2) -0.08444(4) -0.49886(2) 0.02004(12) Uani 1 1 d . .
S1 S -0.52968(4) -0.26766(9) -0.58995(5) 0.0296(2) Uani 1 1 d . .
P1 P -0.41846(4) -0.05292(8) -0.49378(5) 0.01849(17) Uani 1 1 d . .
N1 N -0.56592(13) 0.0552(3) -0.59723(16) 0.0239(6) Uani 1 1 d . .
C1 C -0.55370(16) -0.2154(4) -0.4018(2) 0.0273(7) Uani 1 1 d . .
C2 C -0.62133(16) -0.1869(4) -0.4632(2) 0.0302(8) Uani 1 1 d . .
C3 C -0.63303(16) -0.0403(4) -0.4647(2) 0.0282(7) Uani 1 1 d . .
C4 C -0.57393(16) 0.0262(4) -0.4054(2) 0.0262(7) Uani 1 1 d . .
C5 C -0.52594(16) -0.0836(3) -0.3662(2) 0.0247(7) Uani 1 1 d . .
C6 C -0.52468(19) -0.3601(4) -0.3748(2) 0.0386(9) Uani 1 1 d . .
H6A H -0.5195 -0.4121 -0.4241 0.058 Uiso 1 1 calc R U
H6B H -0.5576 -0.4089 -0.3481 0.058 Uiso 1 1 calc R U
H6C H -0.4784 -0.3518 -0.3351 0.058 Uiso 1 1 calc R U
C7 C -0.67183(19) -0.2987(4) -0.5096(2) 0.0435(9) Uani 1 1 d . .
H7A H -0.7007 -0.2604 -0.5619 0.065 Uiso 1 1 calc R U
H7B H -0.7028 -0.3300 -0.4743 0.065 Uiso 1 1 calc R U
H7C H -0.6443 -0.3773 -0.5223 0.065 Uiso 1 1 calc R U
C8 C -0.69826(17) 0.0365(5) -0.5171(2) 0.0419(9) Uani 1 1 d . .
H8A H -0.6838 0.1273 -0.5337 0.063 Uiso 1 1 calc R U
H8B H -0.7332 0.0487 -0.4836 0.063 Uiso 1 1 calc R U
H8C H -0.7193 -0.0177 -0.5673 0.063 Uiso 1 1 calc R U
C9 C -0.57165(18) 0.1774(4) -0.3776(2) 0.0375(9) Uani 1 1 d . .
H9A H -0.5223 0.2084 -0.3605 0.056 Uiso 1 1 calc R U
H9B H -0.5937 0.1861 -0.3302 0.056 Uiso 1 1 calc R U
H9C H -0.5974 0.2347 -0.4242 0.056 Uiso 1 1 calc R U
C10 C -0.46397(17) -0.0624(4) -0.2898(2) 0.0334(8) Uani 1 1 d . .
H10A H -0.4320 -0.1423 -0.2837 0.050 Uiso 1 1 calc R U
H10B H -0.4821 -0.0533 -0.2394 0.050 Uiso 1 1 calc R U
H10C H -0.4381 0.0217 -0.2974 0.050 Uiso 1 1 calc R U
C11 C -0.44966(17) -0.2463(3) -0.62351(19) 0.0250(7) Uani 1 1 d . .
C12 C -0.43532(19) -0.3290(4) -0.6905(2) 0.0329(8) Uani 1 1 d . .
H12 H -0.4704 -0.3905 -0.7206 0.040 Uiso 1 1 calc R U
C13 C -0.3697(2) -0.3188(4) -0.7113(2) 0.0407(9) Uani 1 1 d . .
H13 H -0.3611 -0.3741 -0.7556 0.049 Uiso 1 1 calc R U
C14 C -0.3156(2) -0.2277(4) -0.6677(2) 0.0388(9) Uani 1 1 d . .
H14 H -0.2714 -0.2226 -0.6824 0.047 Uiso 1 1 calc R U
C15 C -0.32906(17) -0.1454(4) -0.6025(2) 0.0317(8) Uani 1 1 d . .
H15 H -0.2933 -0.0854 -0.5723 0.038 Uiso 1 1 calc R U
C16 C -0.39623(15) -0.1515(3) -0.58144(19) 0.0223(7) Uani 1 1 d . .
C17 C -0.39133(14) 0.1304(3) -0.5071(2) 0.0203(6) Uani 1 1 d . .
C18 C -0.37915(15) 0.1812(3) -0.58327(19) 0.0246(7) Uani 1 1 d . .
H18 H -0.3750 0.1185 -0.6262 0.029 Uiso 1 1 calc R U
C19 C -0.37315(16) 0.3254(3) -0.5954(2) 0.0286(7) Uani 1 1 d . .
H19 H -0.3658 0.3582 -0.6471 0.034 Uiso 1 1 calc R U
C20 C -0.37782(18) 0.4207(3) -0.5326(2) 0.0311(8) Uani 1 1 d . .
H20 H -0.3738 0.5172 -0.5414 0.037 Uiso 1 1 calc R U
C21 C -0.38871(17) 0.3704(4) -0.4557(2) 0.0302(7) Uani 1 1 d . .
H21 H -0.3915 0.4336 -0.4124 0.036 Uiso 1 1 calc R U
C22 C -0.39542(16) 0.2266(3) -0.4428(2) 0.0262(7) Uani 1 1 d . .
H22 H -0.4027 0.1941 -0.3911 0.031 Uiso 1 1 calc R U
C23 C -0.34636(15) -0.1177(3) -0.40341(19) 0.0196(6) Uani 1 1 d . .
C24 C -0.29432(17) -0.0346(4) -0.3501(2) 0.0367(8) Uani 1 1 d . .
H24 H -0.2925 0.0619 -0.3603 0.044 Uiso 1 1 calc R U
C25 C -0.2451(2) -0.0950(4) -0.2816(3) 0.0495(11) Uani 1 1 d . .
H25 H -0.2115 -0.0382 -0.2450 0.059 Uiso 1 1 calc R U
C26 C -0.2456(2) -0.2378(4) -0.2674(2) 0.0412(9) Uani 1 1 d . .
H26 H -0.2120 -0.2777 -0.2219 0.049 Uiso 1 1 calc R U
C27 C -0.29577(18) -0.3215(4) -0.3205(2) 0.0356(8) Uani 1 1 d . .
H27 H -0.2958 -0.4186 -0.3115 0.043 Uiso 1 1 calc R U
C28 C -0.34639(17) -0.2614(3) -0.3876(2) 0.0284(7) Uani 1 1 d . .
H28 H -0.3809 -0.3186 -0.4226 0.034 Uiso 1 1 calc R U
C29 C -0.60633(15) 0.0152(4) -0.6743(2) 0.0299(8) Uani 1 1 d . .
H29 H -0.6134 -0.0810 -0.6852 0.036 Uiso 1 1 calc R U
C30 C -0.63774(18) 0.1090(5) -0.7379(2) 0.0388(9) Uani 1 1 d . .
H30 H -0.6654 0.0757 -0.7899 0.047 Uiso 1 1 calc R U
C31 C -0.62802(18) 0.2518(5) -0.7244(2) 0.0417(10) Uani 1 1 d . .
H31 H -0.6486 0.3169 -0.7665 0.050 Uiso 1 1 calc R U
C32 C -0.58657(18) 0.2953(4) -0.6459(3) 0.0390(9) Uani 1 1 d . .
H32 H -0.5786 0.3911 -0.6344 0.047 Uiso 1 1 calc R U
C33 C -0.55707(17) 0.1961(4) -0.5850(2) 0.0312(8) Uani 1 1 d . .
H33 H -0.5295 0.2277 -0.5326 0.037 Uiso 1 1 calc R U
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.02127(19) 0.0215(2) 0.0179(2) -0.0002(2) 0.00578(16) -0.00195(18)
S1 0.0377(4) 0.0230(5) 0.0283(5) -0.0069(4) 0.0086(4) -0.0072(3)
P1 0.0212(4) 0.0164(4) 0.0188(4) -0.0003(3) 0.0065(3) 0.0000(3)
N1 0.0217(12) 0.0283(16) 0.0226(15) 0.0028(12) 0.0073(11) 0.0007(10)
C1 0.0295(15) 0.031(2) 0.0240(18) 0.0056(15) 0.0121(14) -0.0015(14)
C2 0.0266(15) 0.041(2) 0.0250(18) 0.0000(16) 0.0101(14) -0.0101(14)
C3 0.0242(15) 0.039(2) 0.0253(19) 0.0025(16) 0.0125(13) 0.0013(14)
C4 0.0254(15) 0.034(2) 0.0215(17) -0.0018(15) 0.0110(13) 0.0001(14)
C5 0.0258(15) 0.032(2) 0.0188(17) 0.0013(14) 0.0108(13) 0.0007(12)
C6 0.0440(19) 0.035(2) 0.041(2) 0.0118(18) 0.0184(17) -0.0001(16)
C7 0.0379(19) 0.048(2) 0.045(2) -0.001(2) 0.0107(17) -0.0186(17)
C8 0.0237(16) 0.063(3) 0.041(2) 0.011(2) 0.0101(15) 0.0080(17)
C9 0.0399(19) 0.038(2) 0.038(2) -0.0063(18) 0.0172(17) 0.0076(15)
C10 0.0299(16) 0.049(2) 0.0232(19) -0.0008(17) 0.0102(14) 0.0034(15)
C11 0.0393(17) 0.0171(17) 0.0187(17) 0.0040(13) 0.0074(14) 0.0077(13)
C12 0.057(2) 0.0203(19) 0.0210(18) 0.0002(15) 0.0078(15) 0.0095(15)
C13 0.073(3) 0.032(2) 0.0228(19) 0.0067(17) 0.0218(18) 0.0271(19)
C14 0.048(2) 0.040(2) 0.036(2) 0.0092(18) 0.0236(17) 0.0181(17)
C15 0.0332(16) 0.033(2) 0.0319(19) 0.0063(16) 0.0137(14) 0.0101(14)
C16 0.0317(15) 0.0151(16) 0.0209(17) 0.0041(14) 0.0077(13) 0.0069(13)
C17 0.0182(13) 0.0172(16) 0.0241(17) 0.0001(14) 0.0022(12) -0.0015(12)
C18 0.0237(14) 0.0265(19) 0.0228(17) -0.0009(14) 0.0042(13) -0.0005(13)
C19 0.0307(16) 0.0266(19) 0.0275(19) 0.0099(16) 0.0053(14) -0.0020(14)
C20 0.0380(18) 0.0154(18) 0.037(2) 0.0065(15) 0.0025(15) -0.0029(13)
C21 0.0414(18) 0.0201(18) 0.0282(19) -0.0020(15) 0.0068(15) -0.0002(14)
C22 0.0350(17) 0.0179(17) 0.0278(19) 0.0007(14) 0.0115(14) -0.0010(13)
C23 0.0222(13) 0.0176(16) 0.0207(16) 0.0006(13) 0.0084(12) 0.0014(12)
C24 0.0349(18) 0.0206(19) 0.046(2) 0.0045(17) -0.0073(16) -0.0005(14)
C25 0.044(2) 0.038(3) 0.052(3) -0.004(2) -0.0169(19) -0.0041(17)
C26 0.044(2) 0.036(2) 0.037(2) 0.0083(18) -0.0039(16) 0.0127(17)
C27 0.0437(18) 0.023(2) 0.039(2) 0.0087(17) 0.0078(16) 0.0089(15)
C28 0.0324(16) 0.0207(18) 0.0313(19) -0.0008(14) 0.0059(14) 0.0001(13)
C29 0.0245(15) 0.042(2) 0.0243(19) -0.0015(16) 0.0074(14) 0.0001(14)
C30 0.0288(16) 0.065(3) 0.0240(19) 0.0063(19) 0.0083(14) 0.0119(17)
C31 0.0355(18) 0.060(3) 0.034(2) 0.0224(19) 0.0174(17) 0.0203(18)
C32 0.0329(17) 0.032(2) 0.054(2) 0.0131(19) 0.0146(17) 0.0109(15)
C33 0.0284(15) 0.029(2) 0.036(2) 0.0021(16) 0.0063(14) 0.0026(14)
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'
Fe Fe 0.3463 0.8444 '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'
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
N1 Fe1 C1 153.07(11)
N1 Fe1 C5 136.31(12)
C1 Fe1 C5 39.53(13)
N1 Fe1 C2 113.93(11)
C1 Fe1 C2 40.26(12)
C5 Fe1 C2 66.40(12)
N1 Fe1 C4 98.28(12)
C1 Fe1 C4 66.75(14)
C5 Fe1 C4 39.54(12)
C2 Fe1 C4 66.27(13)
N1 Fe1 C3 87.78(11)
C1 Fe1 C3 66.30(13)
C5 Fe1 C3 65.95(12)
C2 Fe1 C3 38.72(13)
C4 Fe1 C3 39.59(12)
N1 Fe1 P1 92.58(7)
C1 Fe1 P1 113.89(9)
C5 Fe1 P1 97.48(8)
C2 Fe1 P1 153.22(10)
C4 Fe1 P1 115.50(9)
C3 Fe1 P1 154.53(10)
N1 Fe1 S1 92.42(8)
C1 Fe1 S1 94.14(10)
C5 Fe1 S1 130.50(9)
C2 Fe1 S1 88.96(10)
C4 Fe1 S1 155.22(9)
C3 Fe1 S1 119.36(10)
P1 Fe1 S1 86.08(3)
C11 S1 Fe1 106.48(11)
C16 P1 C17 105.52(14)
C16 P1 C23 99.94(13)
C17 P1 C23 103.20(14)
C16 P1 Fe1 108.59(10)
C17 P1 Fe1 115.45(9)
C23 P1 Fe1 122.04(9)
C29 N1 C33 115.8(3)
C29 N1 Fe1 121.9(2)
C33 N1 Fe1 121.5(2)
C5 C1 C2 107.2(3)
C5 C1 C6 127.5(3)
C2 C1 C6 124.9(3)
C5 C1 Fe1 70.52(18)
C2 C1 Fe1 70.53(17)
C6 C1 Fe1 129.5(2)
C3 C2 C1 107.9(3)
C3 C2 C7 127.4(3)
C1 C2 C7 124.5(3)
C3 C2 Fe1 70.96(16)
C1 C2 Fe1 69.21(16)
C7 C2 Fe1 129.6(2)
C2 C3 C4 109.0(3)
C2 C3 C8 126.2(3)
C4 C3 C8 124.7(3)
C2 C3 Fe1 70.32(16)
C4 C3 Fe1 69.96(16)
C8 C3 Fe1 127.7(2)
C5 C4 C3 106.9(3)
C5 C4 C9 126.5(3)
C3 C4 C9 125.5(3)
C5 C4 Fe1 69.76(17)
C3 C4 Fe1 70.45(17)
C9 C4 Fe1 134.1(2)
C1 C5 C4 108.9(3)
C1 C5 C10 126.2(3)
C4 C5 C10 124.0(3)
C1 C5 Fe1 69.96(18)
C4 C5 Fe1 70.70(18)
C10 C5 Fe1 133.4(2)
C16 C11 C12 118.2(3)
C16 C11 S1 120.7(2)
C12 C11 S1 121.1(3)
C13 C12 C11 120.2(3)
C12 C13 C14 121.7(3)
C15 C14 C13 118.7(3)
C14 C15 C16 120.6(3)
C15 C16 C11 120.5(3)
C15 C16 P1 124.2(3)
C11 C16 P1 115.1(2)
C18 C17 C22 118.8(3)
C18 C17 P1 122.8(2)
C22 C17 P1 117.5(2)
C19 C18 C17 120.2(3)
C20 C19 C18 121.3(3)
C19 C20 C21 118.8(3)
C22 C21 C20 120.6(3)
C21 C22 C17 120.4(3)
C28 C23 C24 118.4(3)
C28 C23 P1 115.9(2)
C24 C23 P1 125.7(2)
C25 C24 C23 120.2(3)
C26 C25 C24 120.5(4)
C25 C26 C27 119.9(3)
C26 C27 C28 119.9(3)
C23 C28 C27 121.1(3)
N1 C29 C30 123.6(4)
C31 C30 C29 119.8(4)
C30 C31 C32 117.6(3)
C33 C32 C31 119.6(4)
N1 C33 C32 123.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 N1 2.040(3)
Fe1 C1 2.096(3)
Fe1 C5 2.104(3)
Fe1 C2 2.114(3)
Fe1 C4 2.116(3)
Fe1 C3 2.122(3)
Fe1 P1 2.2135(10)
Fe1 S1 2.2878(10)
S1 C11 1.749(3)
P1 C16 1.826(3)
P1 C17 1.838(3)
P1 C23 1.850(3)
N1 C29 1.349(4)
N1 C33 1.352(4)
C1 C5 1.420(5)
C1 C2 1.449(5)
C1 C6 1.502(5)
C2 C3 1.404(5)
C2 C7 1.503(5)
C3 C4 1.435(5)
C3 C8 1.510(5)
C4 C5 1.427(5)
C4 C9 1.497(5)
C5 C10 1.500(4)
C11 C16 1.403(4)
C11 C12 1.412(4)
C12 C13 1.374(5)
C13 C14 1.397(6)
C14 C15 1.380(5)
C15 C16 1.403(4)
C17 C18 1.389(4)
C17 C22 1.395(4)
C18 C19 1.387(5)
C19 C20 1.375(5)
C20 C21 1.390(5)
C21 C22 1.387(4)
C23 C28 1.383(4)
C23 C24 1.389(5)
C24 C25 1.387(5)
C25 C26 1.371(5)
C26 C27 1.371(5)
C27 C28 1.386(5)
C29 C30 1.379(5)
C30 C31 1.375(5)
C31 C32 1.382(5)
C32 C33 1.377(5)
