#------------------------------------------------------------------------------
#$Date: 2017-05-23 06:35:13 +0300 (Tue, 23 May 2017) $
#$Revision: 196896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056212.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_7056212
loop_
_publ_author_name
'Pog\'any, Luk\'a\<s'
'Moncol, Jan'
'Pavlik, Jan'
'Salitros, Ivan'
_publ_section_title
;
 Series of High Spin Mononuclear Iron(III) Complexes with Schiff Base
 ligands derived from 2-hydroxybenzophenones
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ00617A
_journal_year                    2017
_chemical_formula_moiety         'C32 H31 Cl Fe N3 O2'
_chemical_formula_sum            'C32 H31 Cl Fe N3 O2'
_chemical_formula_weight         580.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-01-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.693(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3034(3)
_cell_length_b                   15.3208(4)
_cell_length_c                   18.1489(6)
_cell_measurement_reflns_used    33214
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.68
_cell_measurement_theta_min      3.80
_cell_volume                     2805.46(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37250
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         88.074
_diffrn_reflns_theta_min         3.809
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_crystal_colour            'reddish black'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00147(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0404
_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/[\s^2^(Fo^2^)+(0.0765P)^2^+1.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4696
_reflns_number_total             5286
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL jm44 C 1 c 1 R = 0.04 New: P21/n
    lp217-1.res
    created by SHELXL-2016/6 at 23:35:24 on 04-Jan-2017
CELL 1.54186 10.3034 15.3208 18.1489 90 101.693 90
ZERR 4 0.0003 0.0004 0.0006 0 0.003 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Fe N O
UNIT 128 124 4 4 12 8

L.S. 5
PLAN  20
SIZE 0.39 0.4 0.2
TEMP -173.15
MORE -1
BOND $H
LIST 4
CONF
fmap 2
acta
MERG 2
REM <olex2.extras>
REM <HklSrc "%.\\lp217-1.hkl">
REM </olex2.extras>

WGHT    0.076500    1.064900
EXTI    0.001467
FVAR       0.46490
FE1   4    0.066740   -1.647382   -0.047656    11.00000    0.02129    0.01400 =
         0.01128   -0.00261   -0.00365    0.00315
CL    3    0.083925   -1.554598   -0.141016    11.00000    0.04017    0.02420 =
         0.01885    0.00388   -0.00094    0.00094
O2    6    0.228169   -1.719566   -0.051663    11.00000    0.02285    0.01671 =
         0.01594   -0.00421   -0.00152    0.00197
O1    6    0.175912   -1.572697    0.020075    11.00000    0.02284    0.01731 =
         0.01548   -0.00370   -0.00416    0.00350
N2    5   -0.153908   -1.608321   -0.048087    11.00000    0.02491    0.01641 =
         0.01335   -0.00420   -0.00586    0.00302
AFIX  13
H2    2   -0.158698   -1.543141   -0.049789    11.00000   -1.20000
AFIX   0
N3    5   -0.050281   -1.754550   -0.103702    11.00000    0.02276    0.01818 =
         0.00979   -0.00212   -0.00456    0.00447
N1    5    0.004838   -1.706842    0.046787    11.00000    0.01958    0.01817 =
         0.01359   -0.00345   -0.00559    0.00221
C25   1    0.249499   -1.802633   -0.063430    11.00000    0.02431    0.01611 =
         0.00803    0.00027    0.00294    0.00099
C8    1    0.587399   -1.728446    0.218836    11.00000    0.02316    0.04490 =
         0.02150   -0.00588   -0.00805    0.00883
AFIX 137
H8A   2    0.629255   -1.685697    0.256393    11.00000   -1.50000
H8B   2    0.652516   -1.749336    0.190352    11.00000   -1.50000
H8C   2    0.554710   -1.777799    0.244226    11.00000   -1.50000
AFIX   0
C32   1   -0.167082   -1.920385   -0.195713    11.00000    0.03298    0.01906 =
         0.01307   -0.00144   -0.00227    0.00329
AFIX  43
H32   2   -0.142634   -1.886883   -0.234798    11.00000   -1.20000
AFIX   0
C7    1    0.086904   -1.712556    0.104664    11.00000    0.02230    0.01649 =
         0.01300   -0.00353   -0.00238    0.00466
C27   1   -0.112669   -1.906587   -0.126828    11.00000    0.01806    0.01638 =
         0.01207   -0.00074   -0.00035    0.00478
C29   1   -0.252166   -2.027327   -0.093135    11.00000    0.02617    0.02145 =
         0.03503    0.00102    0.01376    0.00219
AFIX  43
H29   2   -0.275595   -2.062072   -0.054478    11.00000   -1.20000
AFIX   0
C23   1    0.420921   -1.920822   -0.062597    11.00000    0.01812    0.02238 =
         0.02027    0.00132    0.00241    0.00385
AFIX  43
H23   2    0.510586   -1.939702   -0.053355    11.00000   -1.20000
AFIX   0
C20   1    0.140234   -1.861294   -0.089962    11.00000    0.02122    0.01843 =
         0.00805    0.00146    0.00198    0.00232
C16   1   -0.217995   -1.637272    0.013610    11.00000    0.01931    0.02257 =
         0.01879   -0.00477   -0.00370    0.00269
AFIX  23
H16A  2   -0.313636   -1.648093   -0.005461    11.00000   -1.20000
H16B  2   -0.208012   -1.592401    0.053616    11.00000   -1.20000
AFIX   0
C24   1    0.388561   -1.835336   -0.049093    11.00000    0.02062    0.02034 =
         0.01517   -0.00006    0.00306   -0.00105
AFIX  43
H24   2    0.458181   -1.795779   -0.029820    11.00000   -1.20000
AFIX   0
C31   1   -0.264800   -1.986831   -0.212541    11.00000    0.03104    0.02221 =
         0.02644   -0.00958   -0.01030    0.00678
AFIX  43
H31   2   -0.304202   -1.995399   -0.264062    11.00000   -1.20000
AFIX   0
C6    1    0.232959   -1.681066    0.109034    11.00000    0.01994    0.01968 =
         0.01194   -0.00567   -0.00316    0.00439
C15   1   -0.148097   -1.720855    0.043718    11.00000    0.02029    0.02486 =
         0.01477   -0.00074   -0.00382   -0.00265
AFIX  23
H15A  2   -0.181539   -1.770461    0.010268    11.00000   -1.20000
H15B  2   -0.164018   -1.733603    0.094625    11.00000   -1.20000
AFIX   0
C21   1    0.179035   -1.948050   -0.103039    11.00000    0.02171    0.01761 =
         0.01421   -0.00081    0.00186   -0.00063
AFIX  43
H21   2    0.110788   -1.988974   -0.121234    11.00000   -1.20000
AFIX   0
C19   1   -0.007904   -1.835028   -0.106707    11.00000    0.02405    0.01789 =
         0.00582   -0.00060   -0.00027    0.00134
C2    1    0.406993   -1.575976    0.080765    11.00000    0.02114    0.02636 =
         0.01981   -0.00546    0.00163   -0.00036
AFIX  43
H2A   2    0.424640   -1.525486    0.054037    11.00000   -1.20000
AFIX   0
C26   1    0.349451   -2.072082   -0.107998    11.00000    0.02424    0.02134 =
         0.04864   -0.00667    0.00121    0.00455
AFIX 137
H26A  2    0.358658   -2.076117   -0.160585    11.00000   -1.50000
H26B  2    0.278446   -2.111141   -0.099724    11.00000   -1.50000
H26C  2    0.432995   -2.089168   -0.074921    11.00000   -1.50000
AFIX   0
C1    1    0.269024   -1.609873    0.068145    11.00000    0.02093    0.02035 =
         0.01469   -0.00604   -0.00106    0.00628
C11   1   -0.050207   -1.708335    0.278706    11.00000    0.02908    0.04865 =
         0.01492   -0.00865   -0.00107    0.00321
AFIX  43
H11   2   -0.072065   -1.665810    0.312297    11.00000   -1.20000
AFIX   0
C28   1   -0.155000   -1.960967   -0.075467    11.00000    0.02390    0.02162 =
         0.01666    0.00091    0.00562    0.00593
AFIX  43
H28   2   -0.115446   -1.953100   -0.023880    11.00000   -1.20000
AFIX   0
C12   1   -0.072756   -1.796059    0.291008    11.00000    0.02328    0.05116 =
         0.01370    0.00450   -0.00242    0.00787
AFIX  43
H12   2   -0.109797   -1.813148    0.332657    11.00000   -1.20000
AFIX   0
C17   1   -0.229667   -1.638907   -0.114703    11.00000    0.02509    0.01958 =
         0.01719   -0.00356   -0.00890    0.00595
AFIX  23
H17A  2   -0.208650   -1.605323   -0.157399    11.00000   -1.20000
H17B  2   -0.324790   -1.630404   -0.114354    11.00000   -1.20000
AFIX   0
C5    1    0.338289   -1.717663    0.157758    11.00000    0.02358    0.02414 =
         0.01453   -0.00529   -0.00283    0.00747
AFIX  43
H5    2    0.321167   -1.765817    0.187362    11.00000   -1.20000
AFIX   0
C3    1    0.507621   -1.614141    0.128587    11.00000    0.01426    0.03983 =
         0.02147   -0.01003   -0.00051    0.00187
AFIX  43
H3    2    0.595705   -1.592513    0.135774    11.00000   -1.20000
AFIX   0
C18   1   -0.202614   -1.735526   -0.124990    11.00000    0.02320    0.02029 =
         0.01536   -0.00425   -0.00750    0.00563
AFIX  23
H18A  2   -0.237036   -1.752445   -0.177995    11.00000   -1.20000
H18B  2   -0.249245   -1.770798   -0.092713    11.00000   -1.20000
AFIX   0
C14   1    0.010624   -1.831461    0.182168    11.00000    0.02945    0.02682 =
         0.01752   -0.00067    0.00164    0.00577
AFIX  43
H14   2    0.030798   -1.874056    0.148140    11.00000   -1.20000
AFIX   0
C30   1   -0.307385   -2.039558   -0.161521    11.00000    0.02058    0.01899 =
         0.04421   -0.00976    0.00333   -0.00056
AFIX  43
H30   2   -0.373988   -2.082581   -0.176250    11.00000   -1.20000
AFIX   0
C9    1    0.033989   -1.743620    0.170002    11.00000    0.01662    0.02563 =
         0.01308   -0.00294   -0.00402    0.00152
C10   1    0.003288   -1.681932    0.218657    11.00000    0.02680    0.03106 =
         0.01805   -0.00803   -0.00236   -0.00094
AFIX  43
H10   2    0.018745   -1.621795    0.211004    11.00000   -1.20000
AFIX   0
C22   1    0.315848   -1.979094   -0.090637    11.00000    0.02564    0.01815 =
         0.02076   -0.00018    0.00484    0.00286
C4    1    0.475697   -1.687105    0.167014    11.00000    0.02069    0.03341 =
         0.01696   -0.00864   -0.00330    0.00863
C13   1   -0.041541   -1.857535    0.243103    11.00000    0.03375    0.03268 =
         0.02331    0.00781    0.00129    0.00805
AFIX  43
H13   2   -0.055500   -1.917699    0.251511    11.00000   -1.20000
AFIX   0
HKLF 4 1 0.5 0 0 0 -0.5 0 -0.5 0 -1




REM  jm44 C 1 c 1 R = 0.04 New: P21/n
REM R1 =  0.0404 for    4696 Fo > 4sig(Fo)  and  0.0458 for all    5286 data
REM    355 parameters refined using      0 restraints

END  
     
WGHT      0.0765      1.0649 

REM Highest difference peak  0.988,  deepest hole -0.472,  1-sigma level  0.074
Q1    1  -0.0858 -1.9087  0.4201  11.00000  0.05    0.99
Q2    1  -0.0370 -1.6432 -0.0466  11.00000  0.05    0.53
Q3    1   0.1843 -1.5565 -0.1364  11.00000  0.05    0.49
Q4    1   0.1634 -1.6477 -0.0447  11.00000  0.05    0.43
Q5    1  -0.0177 -1.5583 -0.1371  11.00000  0.05    0.39
Q6    1   0.4501 -2.0790 -0.1011  11.00000  0.05    0.32
Q7    1  -0.2089 -1.6866 -0.1248  11.00000  0.05    0.32
Q8    1   0.1984 -1.8324 -0.0802  11.00000  0.05    0.31
Q9    1   0.1682 -1.6358 -0.0894  11.00000  0.05    0.31
Q10   1  -0.3311 -1.6409  0.0152  11.00000  0.05    0.30
Q11   1  -0.0669 -1.7092  0.0468  11.00000  0.05    0.30
Q12   1  -0.1359 -1.7461 -0.1154  11.00000  0.05    0.29
Q13   1   0.2522 -1.6556  0.0854  11.00000  0.05    0.29
Q14   1   0.1529 -1.6868  0.1127  11.00000  0.05    0.28
Q15   1   0.1467 -1.6222 -0.1021  11.00000  0.05    0.28
Q16   1   0.3178 -1.8180 -0.0631  11.00000  0.05    0.28
Q17   1   0.2402 -1.7721 -0.0542  11.00000  0.05    0.27
Q18   1   0.3405 -1.5979  0.0698  11.00000  0.05    0.27
Q19   1   0.0711 -1.8538 -0.0860  11.00000  0.05    0.27
Q20   1  -0.0752 -1.9573 -0.0994  11.00000  0.05    0.26

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0404 for 4696 Fo > 4sig(Fo) and 0.0458 for all 78634 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.99, deepest hole -0.47
  REM Mean Shift 0, Max Shift -0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0458
  REM R1_gt = 0.0404
  REM wR_ref = 0.1126
  REM GOOF = 1.054
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 78634
  REM Reflections_gt = 4696
  REM Parameters = n/a
  REM Hole = -0.47
  REM Peak = 0.99
  REM Flack = n/a

  
;
_cod_data_source_file            c7nj00617a2.cif
_cod_data_source_block           lp217-1
_cod_database_code               7056212
_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.
;
_shelx_estimated_absorpt_t_max   0.408
_shelx_estimated_absorpt_t_min   0.219
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C29(H29), C23(H23), C24(H24), C31(H31), C21(H21), C2(H2A), C11(H11),
  C28(H28), C12(H12), C5(H5), C3(H3), C14(H14), C30(H30), C10(H10), C13(H13)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C26(H26A,H26B,H26C)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.06674(3) -1.64738(2) -0.04766(2) 0.01650(13) Uani 1 1 d .
Cl Cl 0.08392(6) -1.55460(4) -0.14102(3) 0.02871(16) Uani 1 1 d .
O2 O 0.22817(15) -1.71957(10) -0.05166(8) 0.0193(3) Uani 1 1 d .
O1 O 0.17591(15) -1.57270(9) 0.02007(8) 0.0197(3) Uani 1 1 d .
N2 N -0.15391(19) -1.60832(12) -0.04809(9) 0.0196(4) Uani 1 1 d .
H2 H -0.158698 -1.543141 -0.049789 0.024 Uiso 1 1 calc R
N3 N -0.05028(19) -1.75455(12) -0.10370(9) 0.0180(4) Uani 1 1 d .
N1 N 0.00484(19) -1.70684(11) 0.04679(9) 0.0184(4) Uani 1 1 d .
C25 C 0.2495(2) -1.80263(13) -0.06343(10) 0.0162(4) Uani 1 1 d .
C8 C 0.5874(3) -1.72845(18) 0.21884(13) 0.0316(6) Uani 1 1 d .
H8A H 0.629255 -1.685697 0.256393 0.047 Uiso 1 1 calc GR
H8B H 0.652516 -1.749336 0.190352 0.047 Uiso 1 1 calc GR
H8C H 0.554710 -1.777799 0.244226 0.047 Uiso 1 1 calc GR
C32 C -0.1671(2) -1.92038(14) -0.19571(11) 0.0227(5) Uani 1 1 d .
H32 H -0.142634 -1.886883 -0.234798 0.027 Uiso 1 1 calc R
C7 C 0.0869(2) -1.71256(14) 0.10466(11) 0.0181(4) Uani 1 1 d .
C27 C -0.1127(2) -1.90659(13) -0.12683(11) 0.0160(4) Uani 1 1 d .
C29 C -0.2522(3) -2.02733(15) -0.09313(14) 0.0265(5) Uani 1 1 d .
H29 H -0.275595 -2.062072 -0.054478 0.032 Uiso 1 1 calc R
C23 C 0.4209(2) -1.92082(14) -0.06260(12) 0.0205(5) Uani 1 1 d .
H23 H 0.510586 -1.939702 -0.053355 0.025 Uiso 1 1 calc R
C20 C 0.1402(2) -1.86129(13) -0.08996(10) 0.0160(4) Uani 1 1 d .
C16 C -0.2180(2) -1.63727(14) 0.01361(12) 0.0213(5) Uani 1 1 d .
H16A H -0.313636 -1.648093 -0.005461 0.026 Uiso 1 1 calc R
H16B H -0.208012 -1.592401 0.053616 0.026 Uiso 1 1 calc R
C24 C 0.3886(2) -1.83534(14) -0.04909(11) 0.0188(4) Uani 1 1 d .
H24 H 0.458181 -1.795779 -0.029820 0.023 Uiso 1 1 calc R
C31 C -0.2648(3) -1.98683(15) -0.21254(13) 0.0288(6) Uani 1 1 d .
H31 H -0.304202 -1.995399 -0.264062 0.035 Uiso 1 1 calc R
C6 C 0.2330(2) -1.68107(14) 0.10903(11) 0.0181(4) Uani 1 1 d .
C15 C -0.1481(2) -1.72086(15) 0.04372(11) 0.0210(5) Uani 1 1 d .
H15A H -0.181539 -1.770461 0.010268 0.025 Uiso 1 1 calc R
H15B H -0.164018 -1.733603 0.094625 0.025 Uiso 1 1 calc R
C21 C 0.1790(2) -1.94805(14) -0.10304(11) 0.0181(4) Uani 1 1 d .
H21 H 0.110788 -1.988974 -0.121234 0.022 Uiso 1 1 calc R
C19 C -0.0079(2) -1.83503(14) -0.10671(10) 0.0164(4) Uani 1 1 d .
C2 C 0.4070(2) -1.57598(15) 0.08077(12) 0.0228(5) Uani 1 1 d .
H2A H 0.424640 -1.525486 0.054037 0.027 Uiso 1 1 calc R
C26 C 0.3495(3) -2.07208(16) -0.10800(16) 0.0323(6) Uani 1 1 d .
H26A H 0.358658 -2.076117 -0.160585 0.048 Uiso 1 1 calc GR
H26B H 0.278446 -2.111141 -0.099724 0.048 Uiso 1 1 calc GR
H26C H 0.432995 -2.089168 -0.074921 0.048 Uiso 1 1 calc GR
C1 C 0.2690(2) -1.60987(14) 0.06814(11) 0.0193(5) Uani 1 1 d .
C11 C -0.0502(3) -1.70833(19) 0.27871(12) 0.0317(6) Uani 1 1 d .
H11 H -0.072065 -1.665810 0.312297 0.038 Uiso 1 1 calc R
C28 C -0.1550(2) -1.96097(14) -0.07547(12) 0.0205(5) Uani 1 1 d .
H28 H -0.115446 -1.953100 -0.023880 0.025 Uiso 1 1 calc R
C12 C -0.0728(2) -1.79606(18) 0.29101(12) 0.0302(6) Uani 1 1 d .
H12 H -0.109797 -1.813148 0.332657 0.036 Uiso 1 1 calc R
C17 C -0.2297(2) -1.63891(14) -0.11470(12) 0.0225(5) Uani 1 1 d .
H17A H -0.208650 -1.605323 -0.157399 0.027 Uiso 1 1 calc R
H17B H -0.324790 -1.630404 -0.114354 0.027 Uiso 1 1 calc R
C5 C 0.3383(2) -1.71766(15) 0.15776(11) 0.0217(5) Uani 1 1 d .
H5 H 0.321167 -1.765817 0.187362 0.026 Uiso 1 1 calc R
C3 C 0.5076(2) -1.61414(17) 0.12859(13) 0.0258(5) Uani 1 1 d .
H3 H 0.595705 -1.592513 0.135774 0.031 Uiso 1 1 calc R
C18 C -0.2026(2) -1.73553(14) -0.12499(11) 0.0212(5) Uani 1 1 d .
H18A H -0.237036 -1.752445 -0.177995 0.025 Uiso 1 1 calc R
H18B H -0.249245 -1.770798 -0.092713 0.025 Uiso 1 1 calc R
C14 C 0.0106(3) -1.83146(16) 0.18217(12) 0.0250(5) Uani 1 1 d .
H14 H 0.030798 -1.874056 0.148140 0.030 Uiso 1 1 calc R
C30 C -0.3074(2) -2.03956(15) -0.16152(15) 0.0284(5) Uani 1 1 d .
H30 H -0.373988 -2.082581 -0.176250 0.034 Uiso 1 1 calc R
C9 C 0.0340(2) -1.74362(15) 0.17000(11) 0.0194(5) Uani 1 1 d .
C10 C 0.0033(2) -1.68193(17) 0.21866(12) 0.0263(5) Uani 1 1 d .
H10 H 0.018745 -1.621795 0.211004 0.032 Uiso 1 1 calc R
C22 C 0.3158(2) -1.97909(14) -0.09064(12) 0.0215(5) Uani 1 1 d .
C4 C 0.4757(2) -1.68710(16) 0.16701(12) 0.0247(5) Uani 1 1 d .
C13 C -0.0415(3) -1.85754(17) 0.24310(13) 0.0305(6) Uani 1 1 d .
H13 H -0.055500 -1.917699 0.251511 0.037 Uiso 1 1 calc R
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 0.0213(2) 0.01400(19) 0.01128(16) -0.00261(11) -0.00365(12) 0.00315(13)
Cl 0.0402(4) 0.0242(3) 0.0188(2) 0.00388(19) -0.0009(2) 0.0009(2)
O2 0.0229(8) 0.0167(7) 0.0159(6) -0.0042(5) -0.0015(6) 0.0020(6)
O1 0.0228(8) 0.0173(7) 0.0155(6) -0.0037(5) -0.0042(6) 0.0035(6)
N2 0.0249(10) 0.0164(9) 0.0134(7) -0.0042(6) -0.0059(7) 0.0030(7)
N3 0.0228(10) 0.0182(9) 0.0098(7) -0.0021(6) -0.0046(7) 0.0045(7)
N1 0.0196(10) 0.0182(9) 0.0136(7) -0.0035(6) -0.0056(7) 0.0022(7)
C25 0.0243(12) 0.0161(10) 0.0080(8) 0.0003(7) 0.0029(8) 0.0010(8)
C8 0.0232(13) 0.0449(15) 0.0215(10) -0.0059(10) -0.0081(9) 0.0088(11)
C32 0.0330(13) 0.0191(11) 0.0131(9) -0.0014(8) -0.0023(9) 0.0033(10)
C7 0.0223(12) 0.0165(10) 0.0130(8) -0.0035(7) -0.0024(8) 0.0047(9)
C27 0.0181(11) 0.0164(10) 0.0121(8) -0.0007(7) -0.0004(8) 0.0048(8)
C29 0.0262(13) 0.0215(11) 0.0350(12) 0.0010(9) 0.0138(10) 0.0022(10)
C23 0.0181(12) 0.0224(11) 0.0203(9) 0.0013(8) 0.0024(8) 0.0039(9)
C20 0.0212(12) 0.0184(10) 0.0081(8) 0.0015(7) 0.0020(8) 0.0023(9)
C16 0.0193(12) 0.0226(11) 0.0188(9) -0.0048(8) -0.0037(8) 0.0027(9)
C24 0.0206(12) 0.0203(11) 0.0152(9) -0.0001(8) 0.0031(8) -0.0011(9)
C31 0.0310(14) 0.0222(12) 0.0264(11) -0.0096(9) -0.0103(10) 0.0068(10)
C6 0.0199(12) 0.0197(10) 0.0119(8) -0.0057(8) -0.0032(8) 0.0044(9)
C15 0.0203(12) 0.0249(11) 0.0148(9) -0.0007(8) -0.0038(8) -0.0026(9)
C21 0.0217(12) 0.0176(10) 0.0142(9) -0.0008(7) 0.0019(8) -0.0006(9)
C19 0.0241(12) 0.0179(10) 0.0058(7) -0.0006(7) -0.0003(8) 0.0013(9)
C2 0.0211(12) 0.0264(12) 0.0198(9) -0.0055(9) 0.0016(9) -0.0004(9)
C26 0.0242(13) 0.0213(12) 0.0486(15) -0.0067(11) 0.0012(11) 0.0046(10)
C1 0.0209(12) 0.0203(11) 0.0147(9) -0.0060(8) -0.0011(8) 0.0063(9)
C11 0.0291(14) 0.0487(16) 0.0149(10) -0.0087(10) -0.0011(9) 0.0032(12)
C28 0.0239(12) 0.0216(11) 0.0167(9) 0.0009(8) 0.0056(9) 0.0059(9)
C12 0.0233(13) 0.0512(16) 0.0137(9) 0.0045(10) -0.0024(9) 0.0079(11)
C17 0.0251(12) 0.0196(11) 0.0172(9) -0.0036(8) -0.0089(9) 0.0060(9)
C5 0.0236(12) 0.0241(11) 0.0145(9) -0.0053(8) -0.0028(8) 0.0075(9)
C3 0.0143(12) 0.0398(14) 0.0215(10) -0.0100(9) -0.0005(9) 0.0019(10)
C18 0.0232(12) 0.0203(11) 0.0154(9) -0.0043(8) -0.0075(8) 0.0056(9)
C14 0.0294(13) 0.0268(12) 0.0175(10) -0.0007(9) 0.0016(9) 0.0058(10)
C30 0.0206(13) 0.0190(11) 0.0442(14) -0.0098(10) 0.0033(11) -0.0006(10)
C9 0.0166(11) 0.0256(11) 0.0131(9) -0.0029(8) -0.0040(8) 0.0015(9)
C10 0.0268(13) 0.0311(13) 0.0180(10) -0.0080(9) -0.0024(9) -0.0009(10)
C22 0.0256(13) 0.0181(11) 0.0208(10) -0.0002(8) 0.0048(9) 0.0029(9)
C4 0.0207(12) 0.0334(13) 0.0170(9) -0.0086(9) -0.0033(9) 0.0086(10)
C13 0.0337(15) 0.0327(14) 0.0233(11) 0.0078(9) 0.0013(10) 0.0081(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Cl Fe1 N2 93.47(5)
O2 Fe1 Cl 97.39(5)
O2 Fe1 N2 161.24(6)
O2 Fe1 N3 87.24(6)
O2 Fe1 N1 100.20(7)
O1 Fe1 Cl 88.84(5)
O1 Fe1 O2 88.20(6)
O1 Fe1 N2 107.33(6)
O1 Fe1 N3 166.53(6)
O1 Fe1 N1 88.36(7)
N3 Fe1 Cl 104.31(5)
N3 Fe1 N2 75.24(7)
N1 Fe1 Cl 162.09(5)
N1 Fe1 N2 70.56(7)
N1 Fe1 N3 79.99(7)
C25 O2 Fe1 134.76(14)
C1 O1 Fe1 115.98(13)
Fe1 N2 H2 107.2
C16 N2 Fe1 120.09(13)
C16 N2 H2 107.2
C17 N2 Fe1 106.94(14)
C17 N2 H2 107.2
C17 N2 C16 107.53(19)
C19 N3 Fe1 125.00(15)
C19 N3 C18 119.32(18)
C18 N3 Fe1 114.19(12)
C7 N1 Fe1 117.04(17)
C7 N1 C15 122.47(19)
C15 N1 Fe1 118.98(12)
O2 C25 C20 120.7(2)
O2 C25 C24 118.88(19)
C20 C25 C24 120.38(19)
H8A C8 H8B 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
C4 C8 H8A 109.5
C4 C8 H8B 109.5
C4 C8 H8C 109.5
C27 C32 H32 120.7
C27 C32 C31 118.6(2)
C31 C32 H32 120.7
N1 C7 C6 121.1(2)
N1 C7 C9 114.4(2)
C9 C7 C6 124.35(17)
C32 C27 C19 120.0(2)
C32 C27 C28 115.0(2)
C28 C27 C19 125.00(18)
C28 C29 H29 120.6
C30 C29 H29 120.6
C30 C29 C28 118.9(2)
C24 C23 H23 121.1
C24 C23 C22 117.8(2)
C22 C23 H23 121.1
C25 C20 C19 125.06(18)
C21 C20 C25 114.3(2)
C21 C20 C19 120.65(19)
N2 C16 H16A 110.6
N2 C16 H16B 110.6
N2 C16 C15 105.90(18)
H16A C16 H16B 108.7
C15 C16 H16A 110.6
C15 C16 H16B 110.6
C25 C24 H24 118.5
C23 C24 C25 123.0(2)
C23 C24 H24 118.5
C32 C31 H31 117.0
C30 C31 C32 126.1(2)
C30 C31 H31 117.0
C1 C6 C7 124.34(18)
C5 C6 C7 122.2(2)
C5 C6 C1 113.4(2)
N1 C15 H15A 110.3
N1 C15 H15B 110.3
C16 C15 N1 107.19(17)
C16 C15 H15A 110.3
C16 C15 H15B 110.3
H15A C15 H15B 108.5
C20 C21 H21 117.5
C20 C21 C22 125.0(2)
C22 C21 H21 117.5
N3 C19 C27 117.29(19)
N3 C19 C20 123.99(19)
C27 C19 C20 118.72(17)
C1 C2 H2A 118.8
C3 C2 H2A 118.8
C3 C2 C1 122.4(2)
H26A C26 H26B 109.5
H26A C26 H26C 109.5
H26B C26 H26C 109.5
C22 C26 H26A 109.5
C22 C26 H26B 109.5
C22 C26 H26C 109.5
O1 C1 C6 117.2(2)
O1 C1 C2 120.4(2)
C6 C1 C2 122.31(19)
C12 C11 H11 119.4
C10 C11 H11 119.4
C10 C11 C12 121.2(2)
C27 C28 C29 125.7(2)
C27 C28 H28 117.1
C29 C28 H28 117.1
C11 C12 H12 120.1
C13 C12 C11 119.8(2)
C13 C12 H12 120.1
N2 C17 H17A 109.5
N2 C17 H17B 109.5
N2 C17 C18 110.59(17)
H17A C17 H17B 108.1
C18 C17 H17A 109.5
C18 C17 H17B 109.5
C6 C5 H5 117.9
C6 C5 C4 124.2(2)
C4 C5 H5 117.9
C2 C3 H3 121.8
C2 C3 C4 116.3(2)
C4 C3 H3 121.8
N3 C18 H18A 109.6
N3 C18 H18B 109.6
C17 C18 N3 110.46(18)
C17 C18 H18A 109.6
C17 C18 H18B 109.6
H18A C18 H18B 108.1
C9 C14 H14 119.5
C13 C14 H14 119.5
C13 C14 C9 120.9(2)
C29 C30 C31 115.7(2)
C29 C30 H30 122.2
C31 C30 H30 122.2
C14 C9 C7 122.76(19)
C10 C9 C7 117.6(2)
C10 C9 C14 119.6(2)
C11 C10 H10 120.4
C9 C10 C11 119.2(2)
C9 C10 H10 120.4
C23 C22 C21 119.6(2)
C23 C22 C26 118.5(2)
C21 C22 C26 121.9(2)
C5 C4 C8 123.1(2)
C3 C4 C8 115.6(2)
C3 C4 C5 121.3(2)
C12 C13 C14 119.4(2)
C12 C13 H13 120.3
C14 C13 H13 120.3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 Cl 2.2460(6)
Fe1 O2 2.0109(16)
Fe1 O1 1.8775(15)
Fe1 N2 2.349(2)
Fe1 N3 2.1650(18)
Fe1 N1 2.1489(19)
O2 C25 1.316(3)
O1 C1 1.291(3)
N2 H2 1.0000
N2 C16 1.479(3)
N2 C17 1.381(3)
N3 C19 1.313(3)
N3 C18 1.566(3)
N1 C7 1.211(3)
N1 C15 1.580(3)
C25 C20 1.445(3)
C25 C24 1.490(3)
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
C8 C4 1.474(3)
C32 H32 0.9500
C32 C27 1.280(3)
C32 C31 1.421(4)
C7 C6 1.567(3)
C7 C9 1.481(3)
C27 C19 1.530(3)
C27 C28 1.385(3)
C29 H29 0.9500
C29 C28 1.417(3)
C29 C30 1.270(4)
C23 H23 0.9500
C23 C24 1.386(3)
C23 C22 1.416(3)
C20 C21 1.422(3)
C20 C19 1.548(3)
C16 H16A 0.9900
C16 H16B 0.9900
C16 C15 1.516(3)
C24 H24 0.9500
C31 H31 0.9500
C31 C30 1.366(4)
C6 C1 1.411(3)
C6 C5 1.373(3)
C15 H15A 0.9900
C15 H15B 0.9900
C21 H21 0.9500
C21 C22 1.461(3)
C2 H2A 0.9500
C2 C1 1.487(3)
C2 C3 1.344(3)
C26 H26A 0.9800
C26 H26B 0.9800
C26 H26C 0.9800
C26 C22 1.514(3)
C11 H11 0.9500
C11 C12 1.390(4)
C11 C10 1.378(4)
C28 H28 0.9500
C12 H12 0.9500
C12 C13 1.364(4)
C17 H17A 0.9900
C17 H17B 0.9900
C17 C18 1.525(3)
C5 H5 0.9500
C5 C4 1.468(3)
C3 H3 0.9500
C3 C4 1.392(4)
C18 H18A 0.9900
C18 H18B 0.9900
C14 H14 0.9500
C14 C9 1.393(3)
C14 C13 1.383(4)
C30 H30 0.9500
C9 C10 1.373(3)
C10 H10 0.9500
C13 H13 0.9500
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
Fe1 O2 C25 C20 10.5(3)
Fe1 O2 C25 C24 -169.61(13)
Fe1 O1 C1 C6 -50.0(2)
Fe1 O1 C1 C2 132.04(17)
Fe1 N2 C16 C15 -26.8(2)
Fe1 N2 C17 C18 52.1(2)
Fe1 N3 C19 C27 161.77(13)
Fe1 N3 C19 C20 -17.2(3)
Fe1 N3 C18 C17 11.1(2)
Fe1 N1 C7 C6 -2.3(3)
Fe1 N1 C7 C9 172.60(14)
Fe1 N1 C15 C16 -44.82(19)
Cl Fe1 O1 C1 -135.09(15)
O2 Fe1 O1 C1 -37.66(16)
O2 C25 C20 C21 177.48(17)
O2 C25 C20 C19 -0.2(3)
O2 C25 C24 C23 -177.46(19)
N2 Fe1 O1 C1 131.64(15)
N2 C16 C15 N1 41.3(2)
N2 C17 C18 N3 -43.5(3)
N3 Fe1 O1 C1 32.6(4)
N1 Fe1 O1 C1 62.60(16)
N1 C7 C6 C1 33.2(3)
N1 C7 C6 C5 -151.2(2)
N1 C7 C9 C14 80.3(3)
N1 C7 C9 C10 -97.5(2)
C25 C20 C21 C22 0.9(3)
C25 C20 C19 N3 5.1(3)
C25 C20 C19 C27 -173.86(17)
C32 C27 C19 N3 81.3(3)
C32 C27 C19 C20 -99.7(2)
C32 C27 C28 C29 -1.0(3)
C32 C31 C30 C29 -0.7(4)
C7 N1 C15 C16 120.8(2)
C7 C6 C1 O1 -5.3(3)
C7 C6 C1 C2 172.69(18)
C7 C6 C5 C4 -176.31(18)
C7 C9 C10 C11 177.9(2)
C27 C32 C31 C30 -0.5(4)
C20 C25 C24 C23 2.4(3)
C20 C21 C22 C23 0.8(3)
C20 C21 C22 C26 -178.2(2)
C16 N2 C17 C18 -78.1(2)
C24 C25 C20 C21 -2.4(3)
C24 C25 C20 C19 179.94(17)
C24 C23 C22 C21 -1.0(3)
C24 C23 C22 C26 178.2(2)
C31 C32 C27 C19 -179.5(2)
C31 C32 C27 C28 1.3(3)
C6 C7 C9 C14 -105.0(2)
C6 C7 C9 C10 77.2(3)
C6 C5 C4 C8 -179.0(2)
C6 C5 C4 C3 3.4(3)
C15 N1 C7 C6 -168.14(17)
C15 N1 C7 C9 6.7(3)
C21 C20 C19 N3 -172.45(18)
C21 C20 C19 C27 8.6(3)
C19 N3 C18 C17 177.84(18)
C19 C27 C28 C29 179.8(2)
C19 C20 C21 C22 178.67(18)
C2 C3 C4 C8 179.6(2)
C2 C3 C4 C5 -2.6(3)
C1 C6 C5 C4 -0.3(3)
C1 C2 C3 C4 -0.9(3)
C11 C12 C13 C14 -0.9(4)
C28 C27 C19 N3 -99.6(2)
C28 C27 C19 C20 79.4(3)
C28 C29 C30 C31 0.9(3)
C12 C11 C10 C9 0.4(4)
C17 N2 C16 C15 95.6(2)
C5 C6 C1 O1 178.83(18)
C5 C6 C1 C2 -3.2(3)
C3 C2 C1 O1 -178.0(2)
C3 C2 C1 C6 4.1(3)
C18 N3 C19 C27 -3.5(3)
C18 N3 C19 C20 177.57(17)
C14 C9 C10 C11 0.0(3)
C30 C29 C28 C27 -0.2(4)
C9 C7 C6 C1 -141.1(2)
C9 C7 C6 C5 34.5(3)
C9 C14 C13 C12 1.3(4)
C10 C11 C12 C13 0.1(4)
C22 C23 C24 C25 -0.6(3)
C13 C14 C9 C7 -178.6(2)
C13 C14 C9 C10 -0.8(3)