#------------------------------------------------------------------------------
#$Date: 2017-05-23 06:35:13 +0300 (Tue, 23 May 2017) $
#$Revision: 196896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056213.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_7056213
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 Fe N6 O2'
_chemical_formula_sum            'C32 H31 Fe N6 O2'
_chemical_formula_weight         587.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7577(5)
_cell_length_b                   18.8838(6)
_cell_length_c                   16.1938(4)
_cell_measurement_reflns_used    37445
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      4.30
_cell_volume                     5736.1(3)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_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           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51484
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.595
_diffrn_reflns_theta_min         4.300
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.539
_exptl_absorpt_correction_T_max  0.443
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   X-AREA
_exptl_crystal_colour            'blackish red'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4017
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL jm214_a.res in Pbca
    lp244-2.res
    created by SHELXL-2016/6 at 23:08:03 on 05-Jan-2017
REM Old TITL LP244-2 in Pbca #61
REM SHELXT solution in Pbca
REM R1 0.121, Rweak 0.007, Alpha 0.047, Orientation as input
REM Formula found by SHELXT: C34 N5 O2 Fe
CELL 1.54186 18.7577 18.8838 16.1938 90 90 90
ZERR 8 0.0005 0.0006 0.0004 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H Fe N O
UNIT 256 248 8 48 16

L.S. 4 0 0
PLAN  20
SIZE 0.1 0.1 0.2
TEMP -173.15
BOND $H
list 4
MORE -1
CONF
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\jm214.hkl">
REM </olex2.extras>

WGHT    0.042800
FVAR       0.19889
FE1   3    0.622272    0.547498    0.486284    11.00000    0.02177    0.02096 =
         0.02025   -0.00052   -0.00022   -0.00392
O1    5    0.566999    0.538251    0.385337    11.00000    0.02600    0.02411 =
         0.01906    0.00126    0.00088   -0.00617
O2    5    0.711218    0.544073    0.429252    11.00000    0.02528    0.02519 =
         0.02542   -0.00344    0.00186   -0.00257
N1    4    0.603630    0.658270    0.467127    11.00000    0.02302    0.02320 =
         0.02360   -0.00390    0.00024   -0.00051
N2    4    0.541765    0.573162    0.580146    11.00000    0.02570    0.03042 =
         0.02605   -0.00531    0.00261   -0.00777
AFIX  13
H2    2    0.497581    0.545543    0.567629    11.00000   -1.20000
AFIX   0
N3    4    0.686042    0.576123    0.592341    11.00000    0.02594    0.02493 =
         0.02105    0.00255    0.00023   -0.00331
N4    4    0.611163    0.443627    0.513365    11.00000    0.03111    0.02814 =
         0.03080    0.00190   -0.00060   -0.00535
N5    4    0.659126    0.404786    0.530857    11.00000    0.04820    0.03281 =
         0.04469    0.01023   -0.00995   -0.00383
N6    4    0.704761    0.365759    0.545063    11.00000    0.07255    0.05789 =
         0.12771    0.03211   -0.02241    0.01386
C1    1    0.585293    0.574021    0.318408    11.00000    0.01642    0.02483 =
         0.02249    0.00129    0.00067    0.00027
C2    1    0.583290    0.539655    0.241536    11.00000    0.02389    0.02050 =
         0.02309   -0.00022    0.00091   -0.00016
AFIX  43
H2A   2    0.566787    0.492130    0.239340    11.00000   -1.20000
AFIX   0
C3    1    0.604279    0.571968    0.168992    11.00000    0.02912    0.02584 =
         0.02440    0.00017    0.00411    0.00303
C4    1    0.627007    0.642656    0.171669    11.00000    0.03771    0.02474 =
         0.02565    0.00445    0.00998    0.00103
AFIX  43
H4    2    0.643208    0.665408    0.122829    11.00000   -1.20000
AFIX   0
C5    1    0.625754    0.678791    0.245043    11.00000    0.03167    0.01922 =
         0.03251    0.00123    0.00552   -0.00033
AFIX  43
H5    2    0.638824    0.727394    0.245360    11.00000   -1.20000
AFIX   0
C6    1    0.605844    0.646618    0.319876    11.00000    0.02247    0.02178 =
         0.02290    0.00030    0.00138    0.00038
C7    1    0.601352    0.688346    0.395432    11.00000    0.02014    0.02213 =
         0.02685   -0.00092    0.00094   -0.00166
C8    1    0.591395    0.766767    0.386877    11.00000    0.03281    0.02235 =
         0.02148   -0.00172    0.00621    0.00060
C9    1    0.527066    0.793502    0.357399    11.00000    0.03473    0.02761 =
         0.02868   -0.00013    0.00553    0.00400
AFIX  43
H9    2    0.489938    0.762161    0.341391    11.00000   -1.20000
AFIX   0
C10   1    0.517505    0.866238    0.351540    11.00000    0.04698    0.03229 =
         0.02736    0.00507    0.00936    0.01216
AFIX  43
H10   2    0.473024    0.884726    0.333591    11.00000   -1.20000
AFIX   0
C11   1    0.572444    0.911874    0.371717    11.00000    0.06684    0.02336 =
         0.02398    0.00108    0.01342    0.00522
AFIX  43
H11   2    0.565778    0.961577    0.366965    11.00000   -1.20000
AFIX   0
C12   1    0.636608    0.885564    0.398604    11.00000    0.05636    0.02625 =
         0.02601   -0.00554    0.00970   -0.01040
AFIX  43
H12   2    0.674541    0.917120    0.411126    11.00000   -1.20000
AFIX   0
C13   1    0.646390    0.812857    0.407621    11.00000    0.03892    0.02729 =
         0.02798   -0.00363    0.00483   -0.00366
AFIX  43
H13   2    0.690354    0.794860    0.427815    11.00000   -1.20000
AFIX   0
C14   1    0.582017    0.694919    0.542777    11.00000    0.02993    0.02615 =
         0.02620   -0.00537    0.00012    0.00133
AFIX  23
H14A  2    0.563793    0.742859    0.529869    11.00000   -1.20000
H14B  2    0.622873    0.699443    0.581117    11.00000   -1.20000
AFIX   0
C15   1    0.523214    0.649336    0.581219    11.00000    0.02829    0.03409 =
         0.03006   -0.00773    0.00378   -0.00010
AFIX  23
H15A  2    0.515210    0.664594    0.638967    11.00000   -1.20000
H15B  2    0.478270    0.656636    0.550320    11.00000   -1.20000
AFIX   0
C16   1    0.572465    0.545912    0.657580    11.00000    0.03227    0.03632 =
         0.02321   -0.00050    0.00544   -0.00957
AFIX  23
H16A  2    0.574816    0.493577    0.655237    11.00000   -1.20000
H16B  2    0.541379    0.559275    0.704463    11.00000   -1.20000
AFIX   0
C17   1    0.646451    0.575508    0.671297    11.00000    0.03229    0.03390 =
         0.01961    0.00029    0.00152   -0.00716
AFIX  23
H17A  2    0.643050    0.624272    0.693397    11.00000   -1.20000
H17B  2    0.672170    0.546048    0.712159    11.00000   -1.20000
AFIX   0
C18   1    0.748019    0.606748    0.590183    11.00000    0.02556    0.01651 =
         0.02535    0.00302   -0.00337    0.00117
C19   1    0.777328    0.637981    0.668140    11.00000    0.02136    0.02577 =
         0.02672   -0.00206   -0.00134   -0.00004
C20   1    0.775685    0.711069    0.680700    11.00000    0.02699    0.02543 =
         0.04070   -0.00099   -0.00547   -0.00117
AFIX  43
H20   2    0.759341    0.741622    0.638111    11.00000   -1.20000
AFIX   0
C21   1    0.797937    0.738843    0.755369    11.00000    0.03370    0.03190 =
         0.05410   -0.01514   -0.00436   -0.00381
AFIX  43
H21   2    0.795673    0.788506    0.764352    11.00000   -1.20000
AFIX   0
C22   1    0.823452    0.695070    0.817106    11.00000    0.03123    0.05794 =
         0.03497   -0.01782   -0.00596   -0.00386
AFIX  43
H22   2    0.839084    0.714747    0.867970    11.00000   -1.20000
AFIX   0
C23   1    0.826219    0.622681    0.804825    11.00000    0.03069    0.04731 =
         0.02899   -0.00010   -0.00658    0.00225
AFIX  43
H23   2    0.844358    0.592538    0.846832    11.00000   -1.20000
AFIX   0
C24   1    0.802368    0.594327    0.730844    11.00000    0.02869    0.02925 =
         0.02828    0.00032   -0.00223    0.00249
AFIX  43
H24   2    0.803150    0.544486    0.722925    11.00000   -1.20000
AFIX   0
C25   1    0.790146    0.612815    0.514332    11.00000    0.02407    0.01841 =
         0.02654    0.00561   -0.00128    0.00162
C26   1    0.855910    0.649039    0.516239    11.00000    0.02429    0.02978 =
         0.03277    0.00581   -0.00444   -0.00263
AFIX  43
H26   2    0.870926    0.670198    0.566540    11.00000   -1.20000
AFIX   0
C27   1    0.898917    0.654806    0.448142    11.00000    0.02037    0.03358 =
         0.04449    0.00964    0.00125   -0.00189
AFIX  43
H27   2    0.942886    0.679548    0.452044    11.00000   -1.20000
AFIX   0
C28   1    0.878379    0.624311    0.372432    11.00000    0.02543    0.02656 =
         0.03776    0.00753    0.00743    0.00774
C29   1    0.814877    0.587974    0.369644    11.00000    0.02792    0.02468 =
         0.02911    0.00163    0.00473    0.00543
AFIX  43
H29   2    0.800835    0.566820    0.318964    11.00000   -1.20000
AFIX   0
C30   1    0.769775    0.580764    0.438638    11.00000    0.02196    0.01762 =
         0.02858    0.00437    0.00106    0.00365
C31   1    0.602489    0.532911    0.088207    11.00000    0.05589    0.03051 =
         0.02562    0.00028    0.00691   -0.00179
AFIX 137
H31A  2    0.565054    0.552902    0.053014    11.00000   -1.50000
H31B  2    0.592526    0.482714    0.098341    11.00000   -1.50000
H31C  2    0.648721    0.537638    0.060563    11.00000   -1.50000
AFIX   0
C32   1    0.924738    0.631950    0.297583    11.00000    0.03385    0.04705 =
         0.04660    0.00660    0.01631    0.00689
AFIX 137
H32A  2    0.965882    0.600240    0.302431    11.00000   -1.50000
H32B  2    0.941333    0.681018    0.293242    11.00000   -1.50000
H32C  2    0.897311    0.619589    0.248134    11.00000   -1.50000
AFIX   0
HKLF 4




REM  jm214_a.res in Pbca
REM R1 =  0.0307 for    4017 Fo > 4sig(Fo)  and  0.0468 for all    5512 data
REM    372 parameters refined using      0 restraints

END  
     
WGHT      0.0428      0.0000 

REM Highest difference peak  0.429,  deepest hole -0.312,  1-sigma level  0.045
Q1    1   0.6800  0.3808  0.6019  11.00000  0.05    0.43
Q2    1   0.6002  0.4852  0.4962  11.00000  0.05    0.22
Q3    1   0.6758  0.5742  0.4807  11.00000  0.05    0.20
Q4    1   0.6631  0.4983  0.5000  11.00000  0.05    0.20
Q5    1   0.8222  0.6190  0.5204  11.00000  0.05    0.19
Q6    1   0.6187  0.6224  0.4798  11.00000  0.05    0.18
Q7    1   0.6840  0.5244  0.4711  11.00000  0.05    0.18
Q8    1   0.7818  0.6025  0.5445  11.00000  0.05    0.18
Q9    1   0.7384  0.5614  0.4405  11.00000  0.05    0.17
Q10   1   0.7800  0.5991  0.4782  11.00000  0.05    0.17
Q11   1   0.9379  0.5781  0.2659  11.00000  0.05    0.15
Q12   1   0.6161  0.5461  0.6629  11.00000  0.05    0.15
Q13   1   0.5643  0.4956  0.0795  11.00000  0.05    0.15
Q14   1   0.4662  0.7560  0.3591  11.00000  0.05    0.15
Q15   1   0.4970  0.6601  0.5377  11.00000  0.05    0.15
Q16   1   0.6263  0.4160  0.5747  11.00000  0.05    0.15
Q17   1   0.5404  0.8810  0.3859  11.00000  0.05    0.15
Q18   1   0.9809  0.6472  0.3055  11.00000  0.05    0.15
Q19   1   0.7230  0.5859  0.5880  11.00000  0.05    0.15
Q20   1   0.7948  0.5729  0.4118  11.00000  0.05    0.14

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0307 for 4017 Fo > 4sig(Fo) and 0.0468 for all 54331 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.43, deepest hole -0.31
  REM Mean Shift 0, Max Shift -0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0468
  REM R1_gt = 0.0307
  REM wR_ref = 0.0717
  REM GOOF = 0.878
  REM Shift_max = -0.001
  REM Shift_mean = 0
  REM Reflections_all = 54331
  REM Reflections_gt = 4017
  REM Parameters = n/a
  REM Hole = -0.31
  REM Peak = 0.43
  REM Flack = n/a

  
;
_cod_data_source_file            c7nj00617a2.cif
_cod_data_source_block           lp244-2
_cod_database_code               7056213
_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   0.660
_shelx_estimated_absorpt_t_min   0.464
_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:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C29(H29)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.62227(2) 0.54750(2) 0.48628(2) 0.02099(8) Uani 1 1 d .
O1 O 0.56700(6) 0.53825(6) 0.38534(7) 0.0231(3) Uani 1 1 d .
O2 O 0.71122(6) 0.54407(6) 0.42925(8) 0.0253(3) Uani 1 1 d .
N1 N 0.60363(7) 0.65827(7) 0.46713(9) 0.0233(3) Uani 1 1 d .
N2 N 0.54177(8) 0.57316(8) 0.58015(10) 0.0274(3) Uani 1 1 d .
H2 H 0.497581 0.545543 0.567629 0.033 Uiso 1 1 calc R
N3 N 0.68604(8) 0.57612(8) 0.59234(9) 0.0240(3) Uani 1 1 d .
N4 N 0.61116(8) 0.44363(8) 0.51336(10) 0.0300(4) Uani 1 1 d .
N5 N 0.65913(10) 0.40479(9) 0.53086(12) 0.0419(4) Uani 1 1 d .
N6 N 0.70476(14) 0.36576(13) 0.5451(2) 0.0860(9) Uani 1 1 d .
C1 C 0.58529(8) 0.57402(9) 0.31841(11) 0.0212(4) Uani 1 1 d .
C2 C 0.58329(9) 0.53965(9) 0.24154(11) 0.0225(4) Uani 1 1 d .
H2A H 0.566787 0.492130 0.239340 0.027 Uiso 1 1 calc R
C3 C 0.60428(10) 0.57197(9) 0.16899(12) 0.0265(4) Uani 1 1 d .
C4 C 0.62701(10) 0.64266(9) 0.17167(12) 0.0294(4) Uani 1 1 d .
H4 H 0.643208 0.665408 0.122829 0.035 Uiso 1 1 calc R
C5 C 0.62575(10) 0.67879(9) 0.24504(12) 0.0278(4) Uani 1 1 d .
H5 H 0.638824 0.727394 0.245360 0.033 Uiso 1 1 calc R
C6 C 0.60584(9) 0.64662(9) 0.31988(11) 0.0224(4) Uani 1 1 d .
C7 C 0.60135(9) 0.68835(9) 0.39543(12) 0.0230(4) Uani 1 1 d .
C8 C 0.59140(10) 0.76677(9) 0.38688(12) 0.0255(4) Uani 1 1 d .
C9 C 0.52707(10) 0.79350(10) 0.35740(12) 0.0303(4) Uani 1 1 d .
H9 H 0.489938 0.762161 0.341391 0.036 Uiso 1 1 calc R
C10 C 0.51750(12) 0.86624(10) 0.35154(13) 0.0355(5) Uani 1 1 d .
H10 H 0.473024 0.884726 0.333591 0.043 Uiso 1 1 calc R
C11 C 0.57244(13) 0.91187(10) 0.37172(13) 0.0381(5) Uani 1 1 d .
H11 H 0.565778 0.961577 0.366965 0.046 Uiso 1 1 calc R
C12 C 0.63661(12) 0.88556(10) 0.39860(13) 0.0362(5) Uani 1 1 d .
H12 H 0.674541 0.917120 0.411126 0.043 Uiso 1 1 calc R
C13 C 0.64639(11) 0.81286(10) 0.40762(12) 0.0314(4) Uani 1 1 d .
H13 H 0.690354 0.794860 0.427815 0.038 Uiso 1 1 calc R
C14 C 0.58202(10) 0.69492(9) 0.54278(12) 0.0274(4) Uani 1 1 d .
H14A H 0.563793 0.742859 0.529869 0.033 Uiso 1 1 calc R
H14B H 0.622873 0.699443 0.581117 0.033 Uiso 1 1 calc R
C15 C 0.52321(10) 0.64934(10) 0.58122(13) 0.0308(4) Uani 1 1 d .
H15A H 0.515210 0.664594 0.638967 0.037 Uiso 1 1 calc R
H15B H 0.478270 0.656636 0.550320 0.037 Uiso 1 1 calc R
C16 C 0.57246(10) 0.54591(10) 0.65758(12) 0.0306(4) Uani 1 1 d .
H16A H 0.574816 0.493577 0.655237 0.037 Uiso 1 1 calc R
H16B H 0.541379 0.559275 0.704463 0.037 Uiso 1 1 calc R
C17 C 0.64645(10) 0.57551(10) 0.67130(12) 0.0286(4) Uani 1 1 d .
H17A H 0.643050 0.624272 0.693397 0.034 Uiso 1 1 calc R
H17B H 0.672170 0.546048 0.712159 0.034 Uiso 1 1 calc R
C18 C 0.74802(9) 0.60675(8) 0.59018(11) 0.0225(4) Uani 1 1 d .
C19 C 0.77733(9) 0.63798(9) 0.66814(12) 0.0246(4) Uani 1 1 d .
C20 C 0.77569(10) 0.71107(10) 0.68070(13) 0.0310(4) Uani 1 1 d .
H20 H 0.759341 0.741622 0.638111 0.037 Uiso 1 1 calc R
C21 C 0.79794(11) 0.73884(11) 0.75537(14) 0.0399(5) Uani 1 1 d .
H21 H 0.795673 0.788506 0.764352 0.048 Uiso 1 1 calc R
C22 C 0.82345(11) 0.69507(12) 0.81711(14) 0.0414(5) Uani 1 1 d .
H22 H 0.839084 0.714747 0.867970 0.050 Uiso 1 1 calc R
C23 C 0.82622(10) 0.62268(11) 0.80483(13) 0.0357(5) Uani 1 1 d .
H23 H 0.844358 0.592538 0.846832 0.043 Uiso 1 1 calc R
C24 C 0.80237(10) 0.59433(10) 0.73084(12) 0.0287(4) Uani 1 1 d .
H24 H 0.803150 0.544486 0.722925 0.034 Uiso 1 1 calc R
C25 C 0.79015(9) 0.61281(8) 0.51433(12) 0.0230(4) Uani 1 1 d .
C26 C 0.85591(9) 0.64904(9) 0.51624(13) 0.0289(4) Uani 1 1 d .
H26 H 0.870926 0.670198 0.566540 0.035 Uiso 1 1 calc R
C27 C 0.89892(10) 0.65481(10) 0.44814(13) 0.0328(5) Uani 1 1 d .
H27 H 0.942886 0.679548 0.452044 0.039 Uiso 1 1 calc R
C28 C 0.87838(10) 0.62431(9) 0.37243(12) 0.0299(4) Uani 1 1 d .
C29 C 0.81488(10) 0.58797(9) 0.36964(12) 0.0272(4) Uani 1 1 d .
H29 H 0.800835 0.566820 0.318964 0.033 Uiso 1 1 calc R
C30 C 0.76978(9) 0.58076(9) 0.43864(11) 0.0227(4) Uani 1 1 d .
C31 C 0.60249(12) 0.53291(10) 0.08821(13) 0.0373(5) Uani 1 1 d .
H31A H 0.565054 0.552902 0.053014 0.056 Uiso 1 1 calc GR
H31B H 0.592526 0.482714 0.098341 0.056 Uiso 1 1 calc GR
H31C H 0.648721 0.537638 0.060563 0.056 Uiso 1 1 calc GR
C32 C 0.92474(11) 0.63195(12) 0.29758(15) 0.0425(5) Uani 1 1 d .
H32A H 0.965882 0.600240 0.302431 0.064 Uiso 1 1 calc GR
H32B H 0.941333 0.681018 0.293242 0.064 Uiso 1 1 calc GR
H32C H 0.897311 0.619589 0.248134 0.064 Uiso 1 1 calc GR
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 0.02177(13) 0.02096(13) 0.02025(15) -0.00052(11) -0.00022(12) -0.00392(11)
O1 0.0260(6) 0.0241(6) 0.0191(7) 0.0013(5) 0.0009(5) -0.0062(5)
O2 0.0253(6) 0.0252(6) 0.0254(7) -0.0034(5) 0.0019(5) -0.0026(5)
N1 0.0230(7) 0.0232(7) 0.0236(9) -0.0039(6) 0.0002(6) -0.0005(6)
N2 0.0257(7) 0.0304(8) 0.0260(9) -0.0053(7) 0.0026(7) -0.0078(6)
N3 0.0259(7) 0.0249(7) 0.0211(9) 0.0026(6) 0.0002(6) -0.0033(6)
N4 0.0311(8) 0.0281(8) 0.0308(9) 0.0019(7) -0.0006(7) -0.0053(7)
N5 0.0482(11) 0.0328(9) 0.0447(13) 0.0102(8) -0.0100(9) -0.0038(9)
N6 0.0725(16) 0.0579(15) 0.128(3) 0.0321(15) -0.0224(16) 0.0139(13)
C1 0.0164(8) 0.0248(9) 0.0225(11) 0.0013(7) 0.0007(7) 0.0003(7)
C2 0.0239(9) 0.0205(8) 0.0231(10) -0.0002(7) 0.0009(7) -0.0002(7)
C3 0.0291(9) 0.0258(9) 0.0244(11) 0.0002(8) 0.0041(7) 0.0030(7)
C4 0.0377(10) 0.0247(9) 0.0256(11) 0.0045(7) 0.0100(9) 0.0010(8)
C5 0.0317(9) 0.0192(8) 0.0325(11) 0.0012(8) 0.0055(8) -0.0003(8)
C6 0.0225(9) 0.0218(8) 0.0229(11) 0.0003(7) 0.0014(7) 0.0004(7)
C7 0.0201(8) 0.0221(9) 0.0268(11) -0.0009(7) 0.0009(7) -0.0017(7)
C8 0.0328(9) 0.0223(9) 0.0215(11) -0.0017(7) 0.0062(8) 0.0006(7)
C9 0.0347(10) 0.0276(10) 0.0287(12) -0.0001(8) 0.0055(8) 0.0040(8)
C10 0.0470(12) 0.0323(10) 0.0274(12) 0.0051(8) 0.0094(9) 0.0122(9)
C11 0.0668(15) 0.0234(10) 0.0240(12) 0.0011(8) 0.0134(10) 0.0052(10)
C12 0.0564(13) 0.0262(10) 0.0260(12) -0.0055(8) 0.0097(10) -0.0104(9)
C13 0.0389(10) 0.0273(10) 0.0280(12) -0.0036(8) 0.0048(9) -0.0037(8)
C14 0.0299(10) 0.0262(9) 0.0262(11) -0.0054(7) 0.0001(8) 0.0013(7)
C15 0.0283(9) 0.0341(10) 0.0301(12) -0.0077(8) 0.0038(8) -0.0001(8)
C16 0.0323(10) 0.0363(10) 0.0232(11) -0.0005(8) 0.0054(8) -0.0096(8)
C17 0.0323(10) 0.0339(10) 0.0196(11) 0.0003(8) 0.0015(8) -0.0072(8)
C18 0.0256(9) 0.0165(8) 0.0254(11) 0.0030(7) -0.0034(8) 0.0012(7)
C19 0.0214(9) 0.0258(9) 0.0267(11) -0.0021(7) -0.0013(7) 0.0000(7)
C20 0.0270(9) 0.0254(10) 0.0407(13) -0.0010(8) -0.0055(8) -0.0012(7)
C21 0.0337(10) 0.0319(11) 0.0541(15) -0.0151(10) -0.0044(10) -0.0038(9)
C22 0.0312(10) 0.0579(14) 0.0350(13) -0.0178(11) -0.0060(9) -0.0039(10)
C23 0.0307(10) 0.0473(12) 0.0290(12) -0.0001(9) -0.0066(9) 0.0023(9)
C24 0.0287(9) 0.0293(10) 0.0283(11) 0.0003(8) -0.0022(8) 0.0025(8)
C25 0.0241(9) 0.0184(8) 0.0265(10) 0.0056(7) -0.0013(8) 0.0016(6)
C26 0.0243(9) 0.0298(10) 0.0328(11) 0.0058(8) -0.0044(8) -0.0026(7)
C27 0.0204(9) 0.0336(10) 0.0445(14) 0.0096(9) 0.0012(8) -0.0019(7)
C28 0.0254(9) 0.0266(9) 0.0378(13) 0.0075(8) 0.0074(9) 0.0077(8)
C29 0.0279(9) 0.0247(9) 0.0291(11) 0.0016(8) 0.0047(8) 0.0054(8)
C30 0.0220(8) 0.0176(8) 0.0286(11) 0.0044(7) 0.0011(7) 0.0037(7)
C31 0.0559(13) 0.0305(11) 0.0256(12) 0.0003(8) 0.0069(9) -0.0018(9)
C32 0.0338(11) 0.0470(13) 0.0466(15) 0.0066(10) 0.0163(10) 0.0069(9)
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'
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
O1 Fe1 N1 83.05(5)
O1 Fe1 N2 103.60(5)
O1 Fe1 N3 170.36(5)
O1 Fe1 N4 92.31(6)
O2 Fe1 O1 93.23(5)
O2 Fe1 N1 96.07(5)
O2 Fe1 N2 160.64(5)
O2 Fe1 N3 84.79(5)
O2 Fe1 N4 99.34(6)
N1 Fe1 N2 76.86(6)
N1 Fe1 N3 87.78(6)
N3 Fe1 N2 77.03(6)
N4 Fe1 N1 164.14(6)
N4 Fe1 N2 89.60(6)
N4 Fe1 N3 97.32(6)
C1 O1 Fe1 120.33(10)
C30 O2 Fe1 131.32(11)
C7 N1 Fe1 124.33(12)
C7 N1 C14 122.30(15)
C14 N1 Fe1 112.66(11)
Fe1 N2 H2 108.3
C15 N2 Fe1 112.59(11)
C15 N2 H2 108.3
C16 N2 Fe1 104.08(11)
C16 N2 H2 108.3
C16 N2 C15 114.93(15)
C17 N3 Fe1 114.03(11)
C18 N3 Fe1 125.82(13)
C18 N3 C17 118.44(15)
N5 N4 Fe1 124.73(13)
N6 N5 N4 177.3(3)
O1 C1 C2 118.92(15)
O1 C1 C6 123.24(16)
C2 C1 C6 117.83(16)
C1 C2 H2A 118.6
C3 C2 C1 122.83(16)
C3 C2 H2A 118.6
C2 C3 C4 118.75(17)
C2 C3 C31 121.16(16)
C4 C3 C31 120.08(17)
C3 C4 H4 120.1
C5 C4 C3 119.72(17)
C5 C4 H4 120.1
C4 C5 H5 118.8
C4 C5 C6 122.46(16)
C6 C5 H5 118.8
C1 C6 C7 121.24(16)
C5 C6 C1 118.25(16)
C5 C6 C7 120.34(15)
N1 C7 C6 120.95(15)
N1 C7 C8 121.40(16)
C6 C7 C8 117.62(16)
C9 C8 C7 119.86(16)
C13 C8 C7 120.23(17)
C13 C8 C9 119.91(17)
C8 C9 H9 120.2
C10 C9 C8 119.61(19)
C10 C9 H9 120.2
C9 C10 H10 119.9
C11 C10 C9 120.3(2)
C11 C10 H10 119.9
C10 C11 H11 119.9
C12 C11 C10 120.19(18)
C12 C11 H11 119.9
C11 C12 H12 119.8
C11 C12 C13 120.36(19)
C13 C12 H12 119.8
C8 C13 C12 119.59(19)
C8 C13 H13 120.2
C12 C13 H13 120.2
N1 C14 H14A 110.6
N1 C14 H14B 110.6
N1 C14 C15 105.89(14)
H14A C14 H14B 108.7
C15 C14 H14A 110.6
C15 C14 H14B 110.6
N2 C15 C14 111.85(15)
N2 C15 H15A 109.2
N2 C15 H15B 109.2
C14 C15 H15A 109.2
C14 C15 H15B 109.2
H15A C15 H15B 107.9
N2 C16 H16A 109.5
N2 C16 H16B 109.5
N2 C16 C17 110.78(15)
H16A C16 H16B 108.1
C17 C16 H16A 109.5
C17 C16 H16B 109.5
N3 C17 C16 109.68(15)
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 118.76(16)
N3 C18 C25 122.69(16)
C25 C18 C19 118.55(15)
C20 C19 C18 120.28(16)
C24 C19 C18 120.42(15)
C24 C19 C20 119.19(18)
C19 C20 H20 120.1
C21 C20 C19 119.74(19)
C21 C20 H20 120.1
C20 C21 H21 119.7
C20 C21 C22 120.67(19)
C22 C21 H21 119.7
C21 C22 H22 120.0
C23 C22 C21 120.01(19)
C23 C22 H22 120.0
C22 C23 H23 120.2
C22 C23 C24 119.61(19)
C24 C23 H23 120.2
C19 C24 H24 119.6
C23 C24 C19 120.76(18)
C23 C24 H24 119.6
C26 C25 C18 119.42(17)
C26 C25 C30 117.45(17)
C30 C25 C18 123.06(15)
C25 C26 H26 118.8
C27 C26 C25 122.38(19)
C27 C26 H26 118.8
C26 C27 H27 119.8
C26 C27 C28 120.46(17)
C28 C27 H27 119.8
C27 C28 C32 120.40(18)
C29 C28 C27 118.00(17)
C29 C28 C32 121.60(19)
C28 C29 H29 118.6
C28 C29 C30 122.86(18)
C30 C29 H29 118.6
O2 C30 C25 123.54(16)
O2 C30 C29 117.63(16)
C29 C30 C25 118.83(15)
C3 C31 H31A 109.5
C3 C31 H31B 109.5
C3 C31 H31C 109.5
H31A C31 H31B 109.5
H31A C31 H31C 109.5
H31B C31 H31C 109.5
C28 C32 H32A 109.5
C28 C32 H32B 109.5
C28 C32 H32C 109.5
H32A C32 H32B 109.5
H32A C32 H32C 109.5
H32B C32 H32C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 O1 1.9436(12)
Fe1 O2 1.9081(12)
Fe1 N1 2.1434(14)
Fe1 N2 2.1967(15)
Fe1 N3 2.1616(15)
Fe1 N4 2.0207(15)
O1 C1 1.322(2)
O2 C30 1.308(2)
N1 C7 1.293(2)
N1 C14 1.464(2)
N2 H2 1.0000
N2 C15 1.480(2)
N2 C16 1.473(3)
N3 C17 1.479(2)
N3 C18 1.299(2)
N4 N5 1.195(2)
N5 N6 1.153(3)
C1 C2 1.404(3)
C1 C6 1.424(2)
C2 H2A 0.9500
C2 C3 1.381(3)
C3 C4 1.402(3)
C3 C31 1.502(3)
C4 H4 0.9500
C4 C5 1.370(3)
C5 H5 0.9500
C5 C6 1.406(3)
C6 C7 1.458(3)
C7 C8 1.499(2)
C8 C9 1.392(3)
C8 C13 1.391(3)
C9 H9 0.9500
C9 C10 1.388(3)
C10 H10 0.9500
C10 C11 1.383(3)
C11 H11 0.9500
C11 C12 1.373(3)
C12 H12 0.9500
C12 C13 1.393(3)
C13 H13 0.9500
C14 H14A 0.9900
C14 H14B 0.9900
C14 C15 1.531(3)
C15 H15A 0.9900
C15 H15B 0.9900
C16 H16A 0.9900
C16 H16B 0.9900
C16 C17 1.513(3)
C17 H17A 0.9900
C17 H17B 0.9900
C18 C19 1.498(3)
C18 C25 1.465(3)
C19 C20 1.395(3)
C19 C24 1.390(3)
C20 H20 0.9500
C20 C21 1.383(3)
C21 H21 0.9500
C21 C22 1.383(3)
C22 H22 0.9500
C22 C23 1.382(3)
C23 H23 0.9500
C23 C24 1.386(3)
C24 H24 0.9500
C25 C26 1.411(2)
C25 C30 1.419(3)
C26 H26 0.9500
C26 C27 1.371(3)
C27 H27 0.9500
C27 C28 1.408(3)
C28 C29 1.375(3)
C28 C32 1.499(3)
C29 H29 0.9500
C29 C30 1.408(3)
C31 H31A 0.9800
C31 H31B 0.9800
C31 H31C 0.9800
C32 H32A 0.9800
C32 H32B 0.9800
C32 H32C 0.9800
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 137.51(13)
Fe1 O1 C1 C6 -43.7(2)
Fe1 O2 C30 C25 26.2(2)
Fe1 O2 C30 C29 -154.38(12)
Fe1 N1 C7 C6 5.1(2)
Fe1 N1 C7 C8 -177.15(12)
Fe1 N1 C14 C15 -47.86(16)
Fe1 N2 C15 C14 -21.85(19)
Fe1 N2 C16 C17 53.93(16)
Fe1 N3 C17 C16 6.83(19)
Fe1 N3 C18 C19 165.95(11)
Fe1 N3 C18 C25 -13.3(2)
O1 C1 C2 C3 -177.25(15)
O1 C1 C6 C5 178.60(15)
O1 C1 C6 C7 -6.0(3)
N1 C7 C8 C9 -108.6(2)
N1 C7 C8 C13 71.9(2)
N1 C14 C15 N2 44.5(2)
N2 C16 C17 N3 -41.2(2)
N3 C18 C19 C20 -103.3(2)
N3 C18 C19 C24 72.7(2)
N3 C18 C25 C26 177.77(16)
N3 C18 C25 C30 -5.4(3)
C1 C2 C3 C4 -1.5(3)
C1 C2 C3 C31 178.94(17)
C1 C6 C7 N1 24.8(2)
C1 C6 C7 C8 -153.03(16)
C2 C1 C6 C5 -2.6(2)
C2 C1 C6 C7 172.79(15)
C2 C3 C4 C5 -2.1(3)
C3 C4 C5 C6 3.4(3)
C4 C5 C6 C1 -1.0(3)
C4 C5 C6 C7 -176.40(17)
C5 C6 C7 N1 -159.87(17)
C5 C6 C7 C8 22.3(2)
C6 C1 C2 C3 3.9(2)
C6 C7 C8 C9 69.2(2)
C6 C7 C8 C13 -110.2(2)
C7 N1 C14 C15 122.91(17)
C7 C8 C9 C10 178.41(18)
C7 C8 C13 C12 179.39(18)
C8 C9 C10 C11 2.6(3)
C9 C8 C13 C12 -0.1(3)
C9 C10 C11 C12 -0.7(3)
C10 C11 C12 C13 -1.5(3)
C11 C12 C13 C8 1.9(3)
C13 C8 C9 C10 -2.1(3)
C14 N1 C7 C6 -164.60(15)
C14 N1 C7 C8 13.2(2)
C15 N2 C16 C17 -69.7(2)
C16 N2 C15 C14 97.10(18)
C17 N3 C18 C19 1.8(2)
C17 N3 C18 C25 -177.40(15)
C18 N3 C17 C16 172.79(16)
C18 C19 C20 C21 175.15(17)
C18 C19 C24 C23 -176.71(17)
C18 C25 C26 C27 178.00(16)
C18 C25 C30 O2 1.2(3)
C18 C25 C30 C29 -178.23(15)
C19 C18 C25 C26 -1.4(2)
C19 C18 C25 C30 175.34(15)
C19 C20 C21 C22 1.6(3)
C20 C19 C24 C23 -0.7(3)
C20 C21 C22 C23 -0.7(3)
C21 C22 C23 C24 -0.9(3)
C22 C23 C24 C19 1.6(3)
C24 C19 C20 C21 -0.9(3)
C25 C18 C19 C20 76.0(2)
C25 C18 C19 C24 -108.06(19)
C25 C26 C27 C28 0.2(3)
C26 C25 C30 O2 178.07(15)
C26 C25 C30 C29 -1.4(2)
C26 C27 C28 C29 -1.0(3)
C26 C27 C28 C32 178.72(17)
C27 C28 C29 C30 0.6(3)
C28 C29 C30 O2 -178.90(16)
C28 C29 C30 C25 0.6(3)
C30 C25 C26 C27 1.0(3)
C31 C3 C4 C5 177.37(18)
C32 C28 C29 C30 -179.10(17)