#------------------------------------------------------------------------------
#$Date: 2017-05-23 06:35:13 +0300 (Tue, 23 May 2017) $
#$Revision: 196896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056215.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_7056215
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         'C30 H25 Cl2 Fe N6 O2'
_chemical_formula_sum            'C30 H25 Cl2 Fe N6 O2'
_chemical_formula_weight         628.31
_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             2017-01-05
_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                 97.639(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6274(3)
_cell_length_b                   15.2106(3)
_cell_length_c                   19.5026(7)
_cell_measurement_reflns_used    50554
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.52
_cell_measurement_theta_min      3.70
_cell_volume                     2830.59(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 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41976
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.572
_diffrn_reflns_theta_min         3.698
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.351
_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    1.474
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4214
_reflns_number_total             5405
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL jm140_a.res in P2(1)/n
    lp240-2.res
    created by SHELXL-2016/6 at 22:48:33 on 05-Jan-2017
CELL 1.54186 9.6274 15.2106 19.5026 90 97.639 90
ZERR 4 0.0003 0.0003 0.0007 0 0.003 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O Fe Cl
UNIT 120 100 24 8 4 8

L.S. 4
PLAN  20
SIZE 0.04 0.09 0.49
TEMP -173.15
MORE -1
BOND $H
CONF
LIST 4
fmap 2
acta
MERG 2
REM <olex2.extras>
REM <HklSrc "%.\\lp240-2.hkl">
REM </olex2.extras>

WGHT    0.083900
FVAR       0.39541
FE1   5    0.455576    0.850492    0.544714    11.00000    0.02678    0.02300 =
         0.03392    0.00278    0.00259    0.00267
CL1   6   -0.078934    0.748102    0.276294    11.00000    0.03034    0.05703 =
         0.05864    0.01653   -0.01250   -0.00886
CL2   6    0.154672    0.414472    0.600762    11.00000    0.03111    0.02708 =
         0.06261    0.00431    0.00081   -0.00101
O1    4    0.336925    0.924737    0.477719    11.00000    0.03173    0.02616 =
         0.04124    0.00293    0.00412    0.00180
O2    4    0.293490    0.781525    0.553529    11.00000    0.03016    0.02648 =
         0.04262    0.00629    0.00295    0.00373
N1    3    0.513849    0.792793    0.450513    11.00000    0.02491    0.02467 =
         0.03393    0.00018   -0.00026    0.00381
N2    3    0.672991    0.889763    0.546749    11.00000    0.02915    0.02378 =
         0.03522    0.00000    0.00097    0.00101
AFIX  13
H2    2    0.676269    0.955463    0.547938    11.00000   -1.20000
AFIX   0
N3    3    0.568282    0.741575    0.600937    11.00000    0.02621    0.02794 =
         0.03264    0.00206   -0.00067    0.00085
N4    3    0.457339    0.935922    0.623942    11.00000    0.03806    0.03593 =
         0.04354   -0.00753    0.00811    0.00207
N5    3    0.353281    0.959131    0.645404    11.00000    0.04850    0.02878 =
         0.04882    0.00583    0.01373    0.00492
N6    3    0.256429    0.985175    0.667444    11.00000    0.06599    0.04736 =
         0.09693    0.00792    0.04539    0.01447
C1    1    0.245776    0.883935    0.430909    11.00000    0.02780    0.02791 =
         0.03821    0.01046    0.00358    0.00342
C2    1    0.106032    0.913292    0.419908    11.00000    0.02736    0.03762 =
         0.04945    0.01130    0.00730    0.00865
AFIX  43
H2A   2    0.079287    0.962479    0.445170    11.00000   -1.20000
AFIX   0
C3    1    0.006720    0.871850    0.372955    11.00000    0.02733    0.04495 =
         0.05095    0.01731    0.00533    0.00599
AFIX  43
H3    2   -0.087231    0.892501    0.366131    11.00000   -1.20000
AFIX   0
C4    1    0.045055    0.800330    0.336109    11.00000    0.02571    0.04263 =
         0.04464    0.01718   -0.00299   -0.00432
C5    1    0.182681    0.772434    0.342594    11.00000    0.03052    0.03512 =
         0.03860    0.00992   -0.00192    0.00078
AFIX  43
H5    2    0.208803    0.725495    0.314825    11.00000   -1.20000
AFIX   0
C6    1    0.284021    0.813826    0.390496    11.00000    0.02298    0.02851 =
         0.03757    0.00765    0.00022    0.00137
C7    1    0.431512    0.785753    0.393631    11.00000    0.03000    0.02175 =
         0.03514    0.00443   -0.00015    0.00187
C8    1    0.481060    0.755895    0.327900    11.00000    0.02193    0.03131 =
         0.03177    0.00256   -0.00399    0.00213
C9    1    0.517917    0.819337    0.282237    11.00000    0.03138    0.03965 =
         0.03875    0.00466   -0.00273    0.00218
AFIX  43
H9    2    0.507115    0.879951    0.292015    11.00000   -1.20000
AFIX   0
C10   1    0.570486    0.793959    0.222381    11.00000    0.03510    0.04964 =
         0.03659    0.00564    0.00013   -0.00253
AFIX  43
H10   2    0.597628    0.837294    0.191694    11.00000   -1.20000
AFIX   0
C11   1    0.583434    0.706068    0.207325    11.00000    0.02825    0.05549 =
         0.03285   -0.00301   -0.00265   -0.00186
AFIX  43
H11   2    0.618555    0.688979    0.166041    11.00000   -1.20000
AFIX   0
C12   1    0.545217    0.642264    0.252415    11.00000    0.03377    0.03747 =
         0.04308   -0.00503   -0.00017   -0.00084
AFIX  43
H12   2    0.554517    0.581704    0.242015    11.00000   -1.20000
AFIX   0
C13   1    0.493575    0.667232    0.312507    11.00000    0.03305    0.03151 =
         0.03589    0.00038   -0.00145    0.00161
AFIX  43
H13   2    0.466729    0.623784    0.343179    11.00000   -1.20000
AFIX   0
C14   1    0.665416    0.778500    0.453660    11.00000    0.02326    0.03300 =
         0.03523    0.00031    0.00092    0.00623
AFIX  23
H14A  2    0.690779    0.768912    0.406673    11.00000   -1.20000
H14B  2    0.694735    0.726397    0.482412    11.00000   -1.20000
AFIX   0
C15   1    0.736026    0.860730    0.485582    11.00000    0.02628    0.03322 =
         0.03572    0.00063    0.00177    0.00225
AFIX  23
H15A  2    0.836990    0.848829    0.499311    11.00000   -1.20000
H15B  2    0.727522    0.908409    0.450721    11.00000   -1.20000
AFIX   0
C16   1    0.746099    0.857408    0.613367    11.00000    0.02866    0.02869 =
         0.03288    0.00265   -0.00452   -0.00179
AFIX  23
H16A  2    0.713357    0.890648    0.651816    11.00000   -1.20000
H16B  2    0.848121    0.867394    0.615106    11.00000   -1.20000
AFIX   0
C17   1    0.718667    0.760632    0.622191    11.00000    0.02573    0.03299 =
         0.03499    0.00409   -0.00319    0.00026
AFIX  23
H17A  2    0.776213    0.725860    0.593585    11.00000   -1.20000
H17B  2    0.745292    0.743680    0.671185    11.00000   -1.20000
AFIX   0
C18   1    0.522957    0.661823    0.606876    11.00000    0.02866    0.02720 =
         0.02481    0.00100    0.00276    0.00248
C19   1    0.624667    0.589938    0.632136    11.00000    0.02899    0.02531 =
         0.03255    0.00260    0.00011   -0.00014
C20   1    0.681602    0.537724    0.585224    11.00000    0.03153    0.03113 =
         0.03687    0.00061    0.00576   -0.00150
AFIX  43
H20   2    0.651771    0.544577    0.537101    11.00000   -1.20000
AFIX   0
C21   1    0.782313    0.475187    0.607986    11.00000    0.03389    0.03021 =
         0.05998    0.00197    0.01182    0.00315
AFIX  43
H21   2    0.820150    0.438782    0.575485    11.00000   -1.20000
AFIX   0
C22   1    0.827443    0.465867    0.677662    11.00000    0.02897    0.02627 =
         0.07222    0.01218   -0.00432    0.00142
AFIX  43
H22   2    0.898724    0.424492    0.693073    11.00000   -1.20000
AFIX   0
C23   1    0.769321    0.516439    0.724876    11.00000    0.04516    0.03369 =
         0.04434    0.01285   -0.01507   -0.00676
AFIX  43
H23   2    0.799422    0.509347    0.772953    11.00000   -1.20000
AFIX   0
C24   1    0.666130    0.578192    0.702236    11.00000    0.04410    0.02496 =
         0.03319    0.00122   -0.00156    0.00232
AFIX  43
H24   2    0.624381    0.612137    0.734917    11.00000   -1.20000
AFIX   0
C25   1    0.375575    0.636990    0.588987    11.00000    0.02875    0.02855 =
         0.02878   -0.00019    0.00386   -0.00134
C26   1    0.335450    0.550204    0.600168    11.00000    0.03074    0.02462 =
         0.03384    0.00032    0.00136    0.00092
AFIX  43
H26   2    0.404858    0.508934    0.618271    11.00000   -1.20000
AFIX   0
C27   1    0.198140    0.522965    0.585656    11.00000    0.03312    0.02728 =
         0.03661    0.00117    0.00167   -0.00032
C28   1    0.095101    0.582380    0.559047    11.00000    0.02431    0.03519 =
         0.03823   -0.00112    0.00183    0.00046
AFIX  43
H28   2    0.000569    0.563610    0.548446    11.00000   -1.20000
AFIX   0
C29   1    0.130310    0.668256    0.548128    11.00000    0.03100    0.02761 =
         0.03447    0.00182    0.00113    0.00355
AFIX  43
H29   2    0.059189    0.708320    0.529839    11.00000   -1.20000
AFIX   0
C30   1    0.269129    0.698322    0.563369    11.00000    0.03057    0.02464 =
         0.03080    0.00378    0.00297    0.00282
HKLF 4




REM  jm140_a.res in P2(1)/n
REM R1 =  0.0458 for    4214 Fo > 4sig(Fo)  and  0.0555 for all    5405 data
REM    370 parameters refined using      0 restraints

END  
     
WGHT      0.0839      0.0000 

REM Highest difference peak  0.426,  deepest hole -0.601,  1-sigma level  0.076
Q1    1   0.4644  0.9123  0.5824  11.00000  0.05    0.43
Q2    1   0.5789  0.5897  0.0743  11.00000  0.05    0.42
Q3    1   0.4709  0.8018  0.4978  11.00000  0.05    0.40
Q4    1   0.3393  0.8945  0.5388  11.00000  0.05    0.32
Q5    1   0.5542  0.7854  0.5530  11.00000  0.05    0.32
Q6    1   0.4400  0.9203  0.5112  11.00000  0.05    0.31
Q7    1   0.4573  0.7948  0.5909  11.00000  0.05    0.28
Q8    1   0.2521  0.9375  0.6259  11.00000  0.05    0.27
Q9    1   0.5929  0.8771  0.5488  11.00000  0.05    0.27
Q10   1   0.3823  0.9204  0.5134  11.00000  0.05    0.27
Q11   1   0.6676  0.7035  0.4999  11.00000  0.05    0.26
Q12   1   0.6751  0.6389  0.7480  11.00000  0.05    0.26
Q13   1   0.0198  0.7968  0.3116  11.00000  0.05    0.25
Q14   1   0.4923  0.8202  0.6047  11.00000  0.05    0.25
Q15   1  -0.0963  0.7781  0.2215  11.00000  0.05    0.25
Q16   1   0.1809  0.4179  0.6474  11.00000  0.05    0.25
Q17   1  -0.0672  0.6815  0.3128  11.00000  0.05    0.24
Q18   1   0.1720  0.4849  0.6324  11.00000  0.05    0.24
Q19   1   0.2722  0.4588  0.6142  11.00000  0.05    0.24
Q20   1   0.1602  0.4588  0.5546  11.00000  0.05    0.24

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0458 for 4214 Fo > 4sig(Fo) and 0.0555 for all 42976 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.43, deepest hole -0.60
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0555
  REM R1_gt = 0.0458
  REM wR_ref = 0.1347
  REM GOOF = 1.082
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 42976
  REM Reflections_gt = 4214
  REM Parameters = n/a
  REM Hole = -0.60
  REM Peak = 0.43
  REM Flack = n/a

  
;
_cod_data_source_file            c7nj00617a2.cif
_cod_data_source_block           lp240-2
_cod_database_code               7056215
_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   0.786
_shelx_estimated_absorpt_t_min   0.147
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29)
;
_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 0.45558(4) 0.85049(3) 0.54471(2) 0.02803(14) Uani 1 1 d .
Cl1 Cl -0.07893(8) 0.74810(7) 0.27629(5) 0.0503(2) Uani 1 1 d .
Cl2 Cl 0.15467(7) 0.41447(5) 0.60076(5) 0.0408(2) Uani 1 1 d .
O1 O 0.3369(2) 0.92474(14) 0.47772(11) 0.0331(5) Uani 1 1 d .
O2 O 0.2935(2) 0.78153(14) 0.55353(11) 0.0333(5) Uani 1 1 d .
N1 N 0.5138(2) 0.79279(17) 0.45051(13) 0.0282(5) Uani 1 1 d .
N2 N 0.6730(2) 0.88976(17) 0.54675(13) 0.0297(5) Uani 1 1 d .
H2 H 0.676269 0.955463 0.547938 0.036 Uiso 1 1 calc R
N3 N 0.5683(2) 0.74158(17) 0.60094(13) 0.0293(5) Uani 1 1 d .
N4 N 0.4573(3) 0.93592(19) 0.62394(15) 0.0389(6) Uani 1 1 d .
N5 N 0.3533(3) 0.95913(19) 0.64540(16) 0.0414(6) Uani 1 1 d .
N6 N 0.2564(4) 0.9852(3) 0.6674(2) 0.0670(11) Uani 1 1 d .
C1 C 0.2458(3) 0.8839(2) 0.43091(16) 0.0314(6) Uani 1 1 d .
C2 C 0.1060(3) 0.9133(2) 0.41991(18) 0.0379(7) Uani 1 1 d .
H2A H 0.079287 0.962479 0.445170 0.046 Uiso 1 1 calc R
C3 C 0.0067(3) 0.8718(2) 0.37295(19) 0.0411(8) Uani 1 1 d .
H3 H -0.087231 0.892501 0.366131 0.049 Uiso 1 1 calc R
C4 C 0.0451(3) 0.8003(2) 0.33611(17) 0.0383(8) Uani 1 1 d .
C5 C 0.1827(3) 0.7724(2) 0.34259(17) 0.0353(7) Uani 1 1 d .
H5 H 0.208803 0.725495 0.314825 0.042 Uiso 1 1 calc R
C6 C 0.2840(3) 0.8138(2) 0.39050(16) 0.0300(6) Uani 1 1 d .
C7 C 0.4315(3) 0.78575(19) 0.39363(15) 0.0294(6) Uani 1 1 d .
C8 C 0.4811(3) 0.7559(2) 0.32790(15) 0.0290(6) Uani 1 1 d .
C9 C 0.5179(3) 0.8193(2) 0.28224(17) 0.0373(7) Uani 1 1 d .
H9 H 0.507115 0.879951 0.292015 0.045 Uiso 1 1 calc R
C10 C 0.5705(3) 0.7940(3) 0.22238(17) 0.0409(8) Uani 1 1 d .
H10 H 0.597628 0.837294 0.191694 0.049 Uiso 1 1 calc R
C11 C 0.5834(3) 0.7061(3) 0.20732(17) 0.0395(7) Uani 1 1 d .
H11 H 0.618555 0.688979 0.166041 0.047 Uiso 1 1 calc R
C12 C 0.5452(3) 0.6423(2) 0.25242(18) 0.0386(7) Uani 1 1 d .
H12 H 0.554517 0.581704 0.242015 0.046 Uiso 1 1 calc R
C13 C 0.4936(3) 0.6672(2) 0.31251(16) 0.0340(7) Uani 1 1 d .
H13 H 0.466729 0.623784 0.343179 0.041 Uiso 1 1 calc R
C14 C 0.6654(3) 0.7785(2) 0.45366(16) 0.0308(6) Uani 1 1 d .
H14A H 0.690779 0.768912 0.406673 0.037 Uiso 1 1 calc R
H14B H 0.694735 0.726397 0.482412 0.037 Uiso 1 1 calc R
C15 C 0.7360(3) 0.8607(2) 0.48558(16) 0.0320(6) Uani 1 1 d .
H15A H 0.836990 0.848829 0.499311 0.038 Uiso 1 1 calc R
H15B H 0.727522 0.908409 0.450721 0.038 Uiso 1 1 calc R
C16 C 0.7461(3) 0.8574(2) 0.61337(16) 0.0309(6) Uani 1 1 d .
H16A H 0.713357 0.890648 0.651816 0.037 Uiso 1 1 calc R
H16B H 0.848121 0.867394 0.615106 0.037 Uiso 1 1 calc R
C17 C 0.7187(3) 0.7606(2) 0.62219(16) 0.0319(6) Uani 1 1 d .
H17A H 0.776213 0.725860 0.593585 0.038 Uiso 1 1 calc R
H17B H 0.745292 0.743680 0.671185 0.038 Uiso 1 1 calc R
C18 C 0.5230(3) 0.6618(2) 0.60688(14) 0.0270(6) Uani 1 1 d .
C19 C 0.6247(3) 0.5899(2) 0.63214(15) 0.0293(6) Uani 1 1 d .
C20 C 0.6816(3) 0.5377(2) 0.58522(16) 0.0331(6) Uani 1 1 d .
H20 H 0.651771 0.544577 0.537101 0.040 Uiso 1 1 calc R
C21 C 0.7823(3) 0.4752(2) 0.6080(2) 0.0409(7) Uani 1 1 d .
H21 H 0.820150 0.438782 0.575485 0.049 Uiso 1 1 calc R
C22 C 0.8274(3) 0.4659(2) 0.6777(2) 0.0435(8) Uani 1 1 d .
H22 H 0.898724 0.424492 0.693073 0.052 Uiso 1 1 calc R
C23 C 0.7693(4) 0.5164(2) 0.72488(19) 0.0430(8) Uani 1 1 d .
H23 H 0.799422 0.509347 0.772953 0.052 Uiso 1 1 calc R
C24 C 0.6661(3) 0.5782(2) 0.70224(16) 0.0347(7) Uani 1 1 d .
H24 H 0.624381 0.612137 0.734917 0.042 Uiso 1 1 calc R
C25 C 0.3756(3) 0.6370(2) 0.58899(15) 0.0287(6) Uani 1 1 d .
C26 C 0.3355(3) 0.5502(2) 0.60017(15) 0.0300(6) Uani 1 1 d .
H26 H 0.404858 0.508934 0.618271 0.036 Uiso 1 1 calc R
C27 C 0.1981(3) 0.5230(2) 0.58566(16) 0.0326(6) Uani 1 1 d .
C28 C 0.0951(3) 0.5824(2) 0.55905(16) 0.0328(6) Uani 1 1 d .
H28 H 0.000569 0.563610 0.548446 0.039 Uiso 1 1 calc R
C29 C 0.1303(3) 0.6683(2) 0.54813(16) 0.0313(6) Uani 1 1 d .
H29 H 0.059189 0.708320 0.529839 0.038 Uiso 1 1 calc R
C30 C 0.2691(3) 0.6983(2) 0.56337(15) 0.0288(6) Uani 1 1 d .
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 0.0268(2) 0.0230(2) 0.0339(2) 0.00278(19) 0.00259(17) 0.00267(17)
Cl1 0.0303(4) 0.0570(6) 0.0586(5) 0.0165(4) -0.0125(3) -0.0089(3)
Cl2 0.0311(3) 0.0271(4) 0.0626(5) 0.0043(3) 0.0008(3) -0.0010(3)
O1 0.0317(10) 0.0262(11) 0.0412(11) 0.0029(9) 0.0041(9) 0.0018(8)
O2 0.0302(10) 0.0265(11) 0.0426(11) 0.0063(9) 0.0030(8) 0.0037(8)
N1 0.0249(11) 0.0247(13) 0.0339(12) 0.0002(10) -0.0003(9) 0.0038(9)
N2 0.0292(11) 0.0238(13) 0.0352(12) 0.0000(11) 0.0010(9) 0.0010(9)
N3 0.0262(11) 0.0279(13) 0.0326(12) 0.0021(10) -0.0007(9) 0.0008(9)
N4 0.0381(14) 0.0359(15) 0.0435(14) -0.0075(13) 0.0081(12) 0.0021(11)
N5 0.0485(16) 0.0288(15) 0.0488(16) 0.0058(13) 0.0137(13) 0.0049(12)
N6 0.066(2) 0.047(2) 0.097(3) 0.008(2) 0.045(2) 0.0145(17)
C1 0.0278(13) 0.0279(15) 0.0382(15) 0.0105(13) 0.0036(11) 0.0034(11)
C2 0.0274(14) 0.0376(18) 0.0495(18) 0.0113(15) 0.0073(13) 0.0086(13)
C3 0.0273(14) 0.045(2) 0.0510(19) 0.0173(16) 0.0053(13) 0.0060(13)
C4 0.0257(14) 0.043(2) 0.0446(17) 0.0172(15) -0.0030(12) -0.0043(13)
C5 0.0305(14) 0.0351(17) 0.0386(15) 0.0099(14) -0.0019(12) 0.0008(12)
C6 0.0230(13) 0.0285(15) 0.0376(15) 0.0077(13) 0.0002(11) 0.0014(11)
C7 0.0300(14) 0.0218(14) 0.0351(14) 0.0044(12) -0.0001(11) 0.0019(11)
C8 0.0219(12) 0.0313(16) 0.0318(14) 0.0026(12) -0.0040(11) 0.0021(11)
C9 0.0314(15) 0.0396(19) 0.0387(16) 0.0047(14) -0.0027(12) 0.0022(13)
C10 0.0351(15) 0.050(2) 0.0366(16) 0.0056(15) 0.0001(12) -0.0025(14)
C11 0.0282(14) 0.055(2) 0.0328(15) -0.0030(15) -0.0026(12) -0.0019(14)
C12 0.0338(15) 0.0375(18) 0.0431(17) -0.0050(15) -0.0002(13) -0.0008(13)
C13 0.0330(14) 0.0315(17) 0.0359(15) 0.0004(13) -0.0015(12) 0.0016(12)
C14 0.0233(13) 0.0330(16) 0.0352(14) 0.0003(13) 0.0009(11) 0.0062(11)
C15 0.0263(13) 0.0332(17) 0.0357(15) 0.0006(13) 0.0018(11) 0.0023(11)
C16 0.0287(13) 0.0287(16) 0.0329(14) 0.0026(12) -0.0045(11) -0.0018(11)
C17 0.0257(13) 0.0330(17) 0.0350(14) 0.0041(13) -0.0032(11) 0.0003(11)
C18 0.0287(13) 0.0272(15) 0.0248(12) 0.0010(11) 0.0028(10) 0.0025(11)
C19 0.0290(13) 0.0253(15) 0.0326(14) 0.0026(12) 0.0001(11) -0.0001(11)
C20 0.0315(14) 0.0311(16) 0.0369(15) 0.0006(13) 0.0058(12) -0.0015(12)
C21 0.0339(15) 0.0302(17) 0.060(2) 0.0020(16) 0.0118(14) 0.0032(13)
C22 0.0290(14) 0.0263(17) 0.072(2) 0.0122(16) -0.0043(15) 0.0014(12)
C23 0.0452(17) 0.0337(18) 0.0443(17) 0.0128(15) -0.0151(14) -0.0068(14)
C24 0.0441(16) 0.0250(16) 0.0332(14) 0.0012(13) -0.0016(12) 0.0023(12)
C25 0.0288(14) 0.0286(15) 0.0288(13) -0.0002(12) 0.0039(11) -0.0013(11)
C26 0.0307(14) 0.0246(15) 0.0338(14) 0.0003(12) 0.0014(11) 0.0009(11)
C27 0.0331(14) 0.0273(16) 0.0366(15) 0.0012(13) 0.0017(12) -0.0003(12)
C28 0.0243(13) 0.0352(17) 0.0382(15) -0.0011(13) 0.0018(11) 0.0005(11)
C29 0.0310(14) 0.0276(15) 0.0345(14) 0.0018(13) 0.0011(11) 0.0036(12)
C30 0.0306(14) 0.0246(15) 0.0308(13) 0.0038(12) 0.0030(11) 0.0028(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'
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'
Fe Fe -1.1336 3.1974 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Fe1 N1 82.14(9)
O1 Fe1 N2 109.06(9)
O1 Fe1 N3 165.54(9)
O1 Fe1 N4 94.80(11)
O2 Fe1 O1 88.05(9)
O2 Fe1 N1 99.22(10)
O2 Fe1 N2 161.41(9)
O2 Fe1 N3 84.02(9)
O2 Fe1 N4 102.06(11)
N1 Fe1 N3 87.22(9)
N2 Fe1 N1 76.72(9)
N2 Fe1 N3 77.70(9)
N4 Fe1 N1 158.39(11)
N4 Fe1 N2 84.20(11)
N4 Fe1 N3 98.65(11)
C1 O1 Fe1 117.25(19)
C30 O2 Fe1 135.35(18)
C7 N1 Fe1 124.5(2)
C7 N1 C14 121.4(3)
C14 N1 Fe1 113.00(18)
Fe1 N2 H2 107.6
C15 N2 Fe1 113.68(18)
C15 N2 H2 107.6
C15 N2 C16 114.3(2)
C16 N2 Fe1 105.65(18)
C16 N2 H2 107.6
C17 N3 Fe1 113.11(19)
C18 N3 Fe1 126.88(19)
C18 N3 C17 119.0(2)
N5 N4 Fe1 122.6(2)
N6 N5 N4 176.6(4)
O1 C1 C2 119.1(3)
O1 C1 C6 122.7(3)
C6 C1 C2 118.2(3)
C1 C2 H2A 119.4
C3 C2 C1 121.2(3)
C3 C2 H2A 119.4
C2 C3 H3 120.2
C4 C3 C2 119.6(3)
C4 C3 H3 120.2
C3 C4 Cl1 120.0(2)
C3 C4 C5 120.9(3)
C5 C4 Cl1 118.9(3)
C4 C5 H5 120.1
C4 C5 C6 119.7(3)
C6 C5 H5 120.1
C1 C6 C5 120.2(3)
C1 C6 C7 121.3(3)
C5 C6 C7 118.5(3)
N1 C7 C6 119.6(3)
N1 C7 C8 122.5(3)
C6 C7 C8 117.8(2)
C9 C8 C7 118.4(3)
C13 C8 C7 121.7(3)
C13 C8 C9 119.9(3)
C8 C9 H9 120.1
C10 C9 C8 119.9(3)
C10 C9 H9 120.1
C9 C10 H10 119.9
C11 C10 C9 120.2(3)
C11 C10 H10 119.9
C10 C11 H11 119.9
C10 C11 C12 120.2(3)
C12 C11 H11 119.9
C11 C12 H12 120.1
C13 C12 C11 119.9(3)
C13 C12 H12 120.1
C8 C13 H13 120.0
C12 C13 C8 120.0(3)
C12 C13 H13 120.0
N1 C14 H14A 110.4
N1 C14 H14B 110.4
N1 C14 C15 106.5(2)
H14A C14 H14B 108.6
C15 C14 H14A 110.4
C15 C14 H14B 110.4
N2 C15 C14 111.6(2)
N2 C15 H15A 109.3
N2 C15 H15B 109.3
C14 C15 H15A 109.3
C14 C15 H15B 109.3
H15A C15 H15B 108.0
N2 C16 H16A 109.5
N2 C16 H16B 109.5
N2 C16 C17 110.8(2)
H16A C16 H16B 108.1
C17 C16 H16A 109.5
C17 C16 H16B 109.5
N3 C17 C16 109.8(2)
N3 C17 H17A 109.7
N3 C17 H17B 109.7
C16 C17 H17A 109.7
C16 C17 H17B 109.7
H17A C17 H17B 108.2
N3 C18 C19 119.7(2)
N3 C18 C25 123.1(3)
C25 C18 C19 117.2(3)
C20 C19 C18 120.0(3)
C20 C19 C24 119.5(3)
C24 C19 C18 120.4(3)
C19 C20 H20 119.8
C19 C20 C21 120.3(3)
C21 C20 H20 119.8
C20 C21 H21 120.0
C22 C21 C20 120.1(3)
C22 C21 H21 120.0
C21 C22 H22 120.0
C23 C22 C21 120.0(3)
C23 C22 H22 120.0
C22 C23 H23 120.0
C22 C23 C24 120.0(3)
C24 C23 H23 120.0
C19 C24 C23 119.9(3)
C19 C24 H24 120.0
C23 C24 H24 120.0
C26 C25 C18 119.0(3)
C26 C25 C30 118.1(3)
C30 C25 C18 122.9(3)
C25 C26 H26 119.1
C27 C26 C25 121.9(3)
C27 C26 H26 119.1
C26 C27 Cl2 119.8(2)
C26 C27 C28 119.9(3)
C28 C27 Cl2 120.3(2)
C27 C28 H28 120.1
C29 C28 C27 119.8(3)
C29 C28 H28 120.1
C28 C29 H29 119.2
C28 C29 C30 121.6(3)
C30 C29 H29 119.2
O2 C30 C25 123.4(3)
O2 C30 C29 117.9(3)
C29 C30 C25 118.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 O1 1.972(2)
Fe1 O2 1.907(2)
Fe1 N1 2.176(3)
Fe1 N2 2.172(2)
Fe1 N3 2.193(2)
Fe1 N4 2.017(3)
Cl1 C4 1.745(3)
Cl2 C27 1.737(3)
O1 C1 1.333(4)
O2 C30 1.306(4)
N1 C7 1.279(4)
N1 C14 1.468(3)
N2 H2 1.0000
N2 C15 1.476(4)
N2 C16 1.477(4)
N3 C17 1.481(3)
N3 C18 1.300(4)
N4 N5 1.190(4)
N5 N6 1.148(4)
C1 C2 1.407(4)
C1 C6 1.404(5)
C2 H2A 0.9500
C2 C3 1.385(5)
C3 H3 0.9500
C3 C4 1.381(5)
C4 C5 1.381(4)
C5 H5 0.9500
C5 C6 1.407(4)
C6 C7 1.476(4)
C7 C8 1.497(4)
C8 C9 1.391(5)
C8 C13 1.390(5)
C9 H9 0.9500
C9 C10 1.387(5)
C10 H10 0.9500
C10 C11 1.378(5)
C11 H11 0.9500
C11 C12 1.392(5)
C12 H12 0.9500
C12 C13 1.386(5)
C13 H13 0.9500
C14 H14A 0.9900
C14 H14B 0.9900
C14 C15 1.517(4)
C15 H15A 0.9900
C15 H15B 0.9900
C16 H16A 0.9900
C16 H16B 0.9900
C16 C17 1.509(4)
C17 H17A 0.9900
C17 H17B 0.9900
C18 C19 1.506(4)
C18 C25 1.465(4)
C19 C20 1.379(4)
C19 C24 1.384(4)
C20 H20 0.9500
C20 C21 1.388(5)
C21 H21 0.9500
C21 C22 1.378(5)
C22 H22 0.9500
C22 C23 1.375(6)
C23 H23 0.9500
C23 C24 1.396(5)
C24 H24 0.9500
C25 C26 1.401(4)
C25 C30 1.426(4)
C26 H26 0.9500
C26 C27 1.378(4)
C27 C28 1.390(4)
C28 H28 0.9500
C28 C29 1.373(4)
C29 H29 0.9500
C29 C30 1.406(4)
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 O1 C1 C2 131.8(3)
Fe1 O1 C1 C6 -49.8(4)
Fe1 O2 C30 C25 17.7(5)
Fe1 O2 C30 C29 -162.7(2)
Fe1 N1 C7 C6 -3.3(4)
Fe1 N1 C7 C8 172.2(2)
Fe1 N1 C14 C15 -43.7(3)
Fe1 N2 C15 C14 -26.7(3)
Fe1 N2 C16 C17 52.8(3)
Fe1 N3 C17 C16 12.7(3)
Fe1 N3 C18 C19 165.2(2)
Fe1 N3 C18 C25 -13.8(4)
Cl1 C4 C5 C6 179.9(2)
Cl2 C27 C28 C29 179.2(2)
O1 C1 C2 C3 -178.6(3)
O1 C1 C6 C5 179.1(3)
O1 C1 C6 C7 -5.1(5)
N1 C7 C8 C9 -94.7(3)
N1 C7 C8 C13 84.0(4)
N1 C14 C15 N2 45.2(3)
N2 C16 C17 N3 -43.8(3)
N3 C18 C19 C20 -94.8(3)
N3 C18 C19 C24 82.4(4)
N3 C18 C25 C26 -177.0(3)
N3 C18 C25 C30 0.1(4)
C1 C2 C3 C4 0.0(5)
C1 C6 C7 N1 32.4(4)
C1 C6 C7 C8 -143.3(3)
C2 C1 C6 C5 -2.6(4)
C2 C1 C6 C7 173.3(3)
C2 C3 C4 Cl1 -179.5(3)
C2 C3 C4 C5 -3.6(5)
C3 C4 C5 C6 4.0(5)
C4 C5 C6 C1 -0.8(5)
C4 C5 C6 C7 -176.8(3)
C5 C6 C7 N1 -151.7(3)
C5 C6 C7 C8 32.6(4)
C6 C1 C2 C3 3.0(5)
C6 C7 C8 C9 80.9(3)
C6 C7 C8 C13 -100.5(3)
C7 N1 C14 C15 125.0(3)
C7 C8 C9 C10 177.0(3)
C7 C8 C13 C12 -177.4(3)
C8 C9 C10 C11 1.4(4)
C9 C8 C13 C12 1.2(4)
C9 C10 C11 C12 -0.7(4)
C10 C11 C12 C13 0.2(4)
C11 C12 C13 C8 -0.5(4)
C13 C8 C9 C10 -1.7(4)
C14 N1 C7 C6 -170.6(3)
C14 N1 C7 C8 4.9(4)
C15 N2 C16 C17 -73.0(3)
C16 N2 C15 C14 94.7(3)
C17 N3 C18 C19 -2.7(4)
C17 N3 C18 C25 178.3(3)
C18 N3 C17 C16 -177.8(3)
C18 C19 C20 C21 175.8(3)
C18 C19 C24 C23 -174.5(3)
C18 C25 C26 C27 178.8(3)
C18 C25 C30 O2 0.1(5)
C18 C25 C30 C29 -179.5(3)
C19 C18 C25 C26 3.9(4)
C19 C18 C25 C30 -178.9(3)
C19 C20 C21 C22 -1.0(5)
C20 C19 C24 C23 2.8(5)
C20 C21 C22 C23 2.2(5)
C21 C22 C23 C24 -1.0(5)
C22 C23 C24 C19 -1.5(5)
C24 C19 C20 C21 -1.5(5)
C25 C18 C19 C20 84.2(4)
C25 C18 C19 C24 -98.5(3)
C25 C26 C27 Cl2 -179.9(2)
C25 C26 C27 C28 0.1(5)
C26 C25 C30 O2 177.3(3)
C26 C25 C30 C29 -2.4(4)
C26 C27 C28 C29 -0.8(5)
C27 C28 C29 C30 -0.1(5)
C28 C29 C30 O2 -177.9(3)
C28 C29 C30 C25 1.7(4)
C30 C25 C26 C27 1.5(4)