#------------------------------------------------------------------------------
#$Date: 2017-05-23 06:35:13 +0300 (Tue, 23 May 2017) $
#$Revision: 196896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056210.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_7056210
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         'C35 H35 Fe N4 O3'
_chemical_formula_sum            'C35 H35 Fe N4 O3'
_chemical_formula_weight         615.52
_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                 103.679(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1275(3)
_cell_length_b                   15.4288(4)
_cell_length_c                   19.3778(6)
_cell_measurement_reflns_used    29342
_cell_measurement_temperature    110
_cell_measurement_theta_max      71.74
_cell_measurement_theta_min      3.70
_cell_volume                     2942.00(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      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.959
_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  0.0430
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35699
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.298
_diffrn_reflns_theta_min         3.704
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.456
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.569
_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    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0166P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3916
_reflns_number_total             5477
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL jm172_a.res in P2(1)/n
    lp220-5.res
    created by SHELXL-2016/6 at 21:32:53 on 05-Jan-2017
REM Old TITL jm172 in P21/n #14
REM SHELXT solution in P2(1)/n
REM R1 0.095, Rweak 0.009, Alpha 0.060, Orientation as input
REM Formula found by SHELXT: C36 N4 O2 Fe
CELL 1.54186 10.1275 15.4288 19.3778 90 103.679 90
ZERR 4 0.0003 0.0004 0.0006 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O Fe
UNIT 140 140 16 12 4

L.S. 4
PLAN  20
SIZE 0.05 0.07 0.18
TEMP -163.15
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\jm172.hkl">
REM </olex2.extras>

WGHT    0.016600
FVAR       0.38743
FE1   5    0.430500    0.847074    0.526660    11.00000    0.01356    0.01195 =
         0.01484    0.00101    0.00139    0.00057
O1    4    0.312679    0.914073    0.450367    11.00000    0.01519    0.01297 =
         0.01808   -0.00012   -0.00055   -0.00067
O2    4    0.282004    0.773286    0.529848    11.00000    0.01525    0.01398 =
         0.02191    0.00408    0.00363    0.00116
O3    4    0.324551    1.001284    0.688817    11.00000    0.07803    0.04969 =
         0.04822   -0.00420    0.03472    0.01794
N1    3    0.492240    0.790176    0.436711    11.00000    0.01317    0.01430 =
         0.01724    0.00146    0.00089    0.00125
N2    3    0.642049    0.892269    0.540023    11.00000    0.01738    0.01182 =
         0.01929    0.00091    0.00057   -0.00022
AFIX  13
H2    2    0.641804    0.957075    0.540750    11.00000   -1.20000
AFIX   0
N3    3    0.550436    0.743144    0.591750    11.00000    0.01254    0.01502 =
         0.01495    0.00057    0.00066   -0.00012
N4    3    0.421307    0.933008    0.603194    11.00000    0.02188    0.01646 =
         0.02006    0.00029    0.00150    0.00217
C1    1    0.225824    0.869629    0.400115    11.00000    0.01646    0.01311 =
         0.01441    0.00362    0.00339   -0.00143
C2    1    0.086401    0.892648    0.383067    11.00000    0.01567    0.01539 =
         0.01716    0.00410    0.00423    0.00114
C3    1   -0.005494    0.845221    0.333247    11.00000    0.01214    0.02142 =
         0.01732    0.00609    0.00281    0.00097
AFIX  43
H3    2   -0.098510    0.861672    0.322650    11.00000   -1.20000
AFIX   0
C4    1    0.032743    0.773961    0.297748    11.00000    0.01706    0.01708 =
         0.01529    0.00313    0.00289   -0.00243
C5    1    0.169013    0.753309    0.312620    11.00000    0.01800    0.01500 =
         0.01471    0.00065    0.00286   -0.00093
AFIX  43
H5    2    0.197929    0.706631    0.287793    11.00000   -1.20000
AFIX   0
C6    1    0.267130    0.799132    0.363482    11.00000    0.01584    0.01415 =
         0.01506    0.00467    0.00360    0.00002
C7    1    0.410444    0.775435    0.375533    11.00000    0.01463    0.01063 =
         0.01813    0.00280    0.00284   -0.00114
C8    1    0.461344    0.738081    0.315175    11.00000    0.00911    0.02112 =
         0.01554   -0.00051   -0.00120    0.00157
C9    1    0.468185    0.648910    0.306375    11.00000    0.01818    0.02238 =
         0.02004    0.00025    0.00255    0.00075
AFIX  43
H9    2    0.436718    0.610828    0.337539    11.00000   -1.20000
AFIX   0
C10   1    0.520989    0.615550    0.252058    11.00000    0.02029    0.02626 =
         0.02374   -0.00739   -0.00024    0.00388
AFIX  43
H10   2    0.525196    0.554593    0.245997    11.00000   -1.20000
AFIX   0
C11   1    0.567257    0.670298    0.206961    11.00000    0.01542    0.04336 =
         0.01860   -0.00731    0.00152    0.00498
AFIX  43
H11   2    0.604613    0.647152    0.170299    11.00000   -1.20000
AFIX   0
C12   1    0.559391    0.759067    0.214995    11.00000    0.01781    0.04068 =
         0.02010    0.00534    0.00381   -0.00089
AFIX  43
H12   2    0.590553    0.796847    0.183516    11.00000   -1.20000
AFIX   0
C13   1    0.506290    0.792981    0.268724    11.00000    0.01912    0.02289 =
         0.02121    0.00317    0.00368    0.00129
AFIX  43
H13   2    0.500536    0.854002    0.273878    11.00000   -1.20000
AFIX   0
C14   1    0.639132    0.779772    0.447998    11.00000    0.01291    0.02159 =
         0.01689   -0.00092    0.00178    0.00296
AFIX  23
H14A  2    0.663885    0.769478    0.402222    11.00000   -1.20000
H14B  2    0.670908    0.729951    0.479785    11.00000   -1.20000
AFIX   0
C15   1    0.703539    0.863721    0.481866    11.00000    0.01392    0.01889 =
         0.02105    0.00368    0.00325    0.00065
AFIX  23
H15A  2    0.802271    0.854687    0.500754    11.00000   -1.20000
H15B  2    0.691468    0.909636    0.445217    11.00000   -1.20000
AFIX   0
C16   1    0.714229    0.861410    0.611046    11.00000    0.01663    0.01894 =
         0.01802    0.00056   -0.00232   -0.00247
AFIX  23
H16A  2    0.679006    0.892257    0.647766    11.00000   -1.20000
H16B  2    0.812240    0.874822    0.618808    11.00000   -1.20000
AFIX   0
C17   1    0.696038    0.764864    0.618532    11.00000    0.01310    0.01829 =
         0.01847    0.00278   -0.00066   -0.00151
AFIX  23
H17A  2    0.751205    0.732981    0.590986    11.00000   -1.20000
H17B  2    0.726826    0.747740    0.669026    11.00000   -1.20000
AFIX   0
C18   1    0.512726    0.663812    0.597985    11.00000    0.01648    0.01461 =
         0.00916   -0.00065    0.00302    0.00132
C19   1    0.618743    0.594725    0.622306    11.00000    0.01003    0.01229 =
         0.01913    0.00113    0.00277   -0.00162
C20   1    0.663115    0.546759    0.571220    11.00000    0.01812    0.01800 =
         0.01668    0.00177    0.00492   -0.00093
AFIX  43
H20   2    0.621879    0.555297    0.522319    11.00000   -1.20000
AFIX   0
C21   1    0.766744    0.486775    0.591075    11.00000    0.02300    0.01682 =
         0.03139   -0.00097    0.01402    0.00163
AFIX  43
H21   2    0.795652    0.453881    0.555892    11.00000   -1.20000
AFIX   0
C22   1    0.828368    0.474679    0.662284    11.00000    0.01397    0.01570 =
         0.03719    0.00768    0.00634    0.00250
AFIX  43
H22   2    0.901741    0.435073    0.675912    11.00000   -1.20000
AFIX   0
C23   1    0.782890    0.520241    0.713167    11.00000    0.01937    0.01872 =
         0.02236    0.00670   -0.00180   -0.00097
AFIX  43
H23   2    0.823831    0.510925    0.762002    11.00000   -1.20000
AFIX   0
C24   1    0.677712    0.579711    0.693807    11.00000    0.01953    0.01592 =
         0.01841    0.00045    0.00342   -0.00027
AFIX  43
H24   2    0.645995    0.610148    0.729343    11.00000   -1.20000
AFIX   0
C25   1    0.370222    0.637097    0.581816    11.00000    0.01391    0.01501 =
         0.01276   -0.00106    0.00388    0.00097
C26   1    0.336506    0.553541    0.601681    11.00000    0.01654    0.01560 =
         0.01554    0.00039    0.00293    0.00271
AFIX  43
H26   2    0.408113    0.514376    0.620962    11.00000   -1.20000
AFIX   0
C27   1    0.204697    0.526174    0.594413    11.00000    0.01732    0.01718 =
         0.01727    0.00010    0.00444   -0.00121
C28   1    0.100719    0.584846    0.565086    11.00000    0.01124    0.02248 =
         0.01982    0.00014    0.00503   -0.00252
AFIX  43
H28   2    0.008982    0.567320    0.559958    11.00000   -1.20000
AFIX   0
C29   1    0.126487    0.666959    0.543415    11.00000    0.01389    0.01788 =
         0.01403   -0.00125    0.00413    0.00165
C30   1    0.262807    0.694613    0.551282    11.00000    0.01593    0.01459 =
         0.01119   -0.00061    0.00429    0.00146
C31   1    0.039661    0.963927    0.424028    11.00000    0.01619    0.02348 =
         0.02656   -0.00109    0.00506    0.00223
AFIX 137
H31A  2    0.064593    0.950061    0.474812    11.00000   -1.50000
H31B  2   -0.059254    0.969920    0.408367    11.00000   -1.50000
H31C  2    0.083049    1.018461    0.415720    11.00000   -1.50000
AFIX   0
C32   1   -0.071738    0.723133    0.244886    11.00000    0.01749    0.02586 =
         0.02102    0.00046    0.00086   -0.00342
AFIX 137
H32A  2   -0.131362    0.692330    0.269757    11.00000   -1.50000
H32B  2   -0.025802    0.681170    0.220610    11.00000   -1.50000
H32C  2   -0.125991    0.762847    0.209918    11.00000   -1.50000
AFIX   0
C33   1    0.014127    0.729370    0.512185    11.00000    0.01298    0.02194 =
         0.02983    0.00312    0.00460    0.00075
AFIX 137
H33A  2    0.027229    0.783352    0.539612    11.00000   -1.50000
H33B  2   -0.073577    0.703693    0.513840    11.00000   -1.50000
H33C  2    0.015527    0.741726    0.462756    11.00000   -1.50000
AFIX   0
C34   1    0.171226    0.438241    0.619651    11.00000    0.02110    0.02088 =
         0.03326    0.00633    0.00424   -0.00203
AFIX 137
H34A  2    0.241579    0.396654    0.614749    11.00000   -1.50000
H34B  2    0.082984    0.419016    0.590985    11.00000   -1.50000
H34C  2    0.167358    0.441897    0.669624    11.00000   -1.50000
AFIX   0
C35   1    0.370347    0.964719    0.644591    11.00000    0.03421    0.01974 =
         0.02883    0.00769    0.00668    0.00438
HKLF 4




REM  jm172_a.res in P2(1)/n
REM R1 =  0.0258 for    3916 Fo > 4sig(Fo)  and  0.0395 for all    5477 data
REM    392 parameters refined using      0 restraints

END  
     
WGHT      0.0193      0.0000 

REM Highest difference peak  0.233,  deepest hole -0.279,  1-sigma level  0.040
Q1    1   0.4457  0.8983  0.5798  11.00000  0.05    0.23
Q2    1   0.3639  0.9200  0.6049  11.00000  0.05    0.22
Q3    1   0.5642  0.6252  0.6107  11.00000  0.05    0.20
Q4    1   0.2876  0.9406  0.6124  11.00000  0.05    0.20
Q5    1   0.3189  0.6610  0.5612  11.00000  0.05    0.19
Q6    1   0.4331  0.9614  0.6068  11.00000  0.05    0.19
Q7    1   0.2618  0.5445  0.6075  11.00000  0.05    0.17
Q8    1   0.4371  0.6436  0.5816  11.00000  0.05    0.17
Q9    1   0.4800  0.8172  0.4712  11.00000  0.05    0.17
Q10   1   0.1556  0.5591  0.5949  11.00000  0.05    0.16
Q11   1   0.0406  0.8587  0.3703  11.00000  0.05    0.16
Q12   1   0.1918  0.6913  0.5694  11.00000  0.05    0.16
Q13   1   0.0152  0.7996  0.3205  11.00000  0.05    0.16
Q14   1   0.6720  0.8206  0.4686  11.00000  0.05    0.16
Q15   1   0.4490  0.7594  0.2859  11.00000  0.05    0.16
Q16   1   0.1224  0.6358  0.5714  11.00000  0.05    0.16
Q17   1   0.0539  0.8878  0.3457  11.00000  0.05    0.15
Q18   1   0.6180  0.5693  0.6541  11.00000  0.05    0.15
Q19   1   0.6641  0.5886  0.6012  11.00000  0.05    0.15
Q20   1   0.0024  0.7454  0.2812  11.00000  0.05    0.15

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0258 for 3916 Fo > 4sig(Fo) and 0.0395 for all 36500 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.23, deepest hole -0.28
  REM Mean Shift 0, Max Shift 0.001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0395
  REM R1_gt = 0.0258
  REM wR_ref = 0.0481
  REM GOOF = 0.820
  REM Shift_max = 0.001
  REM Shift_mean = 0
  REM Reflections_all = 36500
  REM Reflections_gt = 3916
  REM Parameters = n/a
  REM Hole = -0.28
  REM Peak = 0.23
  REM Flack = n/a

  
;
_cod_data_source_file            c7nj00617a2.cif
_cod_data_source_block           lp220-5
_cod_database_code               7056210
_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   0.808
_shelx_estimated_absorpt_t_min   0.501
_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:
 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)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C)
;
_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 0.43050(3) 0.84707(2) 0.52666(2) 0.01378(7) Uani 1 1 d .
O1 O 0.31268(11) 0.91407(7) 0.45037(6) 0.0162(2) Uani 1 1 d .
O2 O 0.28200(11) 0.77329(7) 0.52985(6) 0.0172(3) Uani 1 1 d .
O3 O 0.32455(17) 1.00128(10) 0.68882(8) 0.0553(5) Uani 1 1 d .
N1 N 0.49224(14) 0.79018(8) 0.43671(7) 0.0154(3) Uani 1 1 d .
N2 N 0.64205(14) 0.89227(8) 0.54002(7) 0.0168(3) Uani 1 1 d .
H2 H 0.641804 0.957075 0.540750 0.020 Uiso 1 1 calc R
N3 N 0.55044(14) 0.74314(8) 0.59175(7) 0.0146(3) Uani 1 1 d .
N4 N 0.42131(15) 0.93301(9) 0.60319(7) 0.0200(3) Uani 1 1 d .
C1 C 0.22582(17) 0.86963(10) 0.40011(8) 0.0147(4) Uani 1 1 d .
C2 C 0.08640(17) 0.89265(10) 0.38307(8) 0.0160(4) Uani 1 1 d .
C3 C -0.00549(16) 0.84522(11) 0.33325(8) 0.0171(3) Uani 1 1 d .
H3 H -0.098510 0.861672 0.322650 0.020 Uiso 1 1 calc R
C4 C 0.03274(17) 0.77396(10) 0.29775(8) 0.0166(4) Uani 1 1 d .
C5 C 0.16901(17) 0.75331(10) 0.31262(8) 0.0161(4) Uani 1 1 d .
H5 H 0.197929 0.706631 0.287793 0.019 Uiso 1 1 calc R
C6 C 0.26713(17) 0.79913(10) 0.36348(8) 0.0150(4) Uani 1 1 d .
C7 C 0.41044(17) 0.77543(10) 0.37553(8) 0.0146(4) Uani 1 1 d .
C8 C 0.46134(16) 0.73808(10) 0.31517(8) 0.0159(4) Uani 1 1 d .
C9 C 0.46819(16) 0.64891(12) 0.30637(8) 0.0205(4) Uani 1 1 d .
H9 H 0.436718 0.610828 0.337539 0.025 Uiso 1 1 calc R
C10 C 0.52099(18) 0.61555(12) 0.25206(9) 0.0243(4) Uani 1 1 d .
H10 H 0.525196 0.554593 0.245997 0.029 Uiso 1 1 calc R
C11 C 0.56726(18) 0.67030(12) 0.20696(9) 0.0262(4) Uani 1 1 d .
H11 H 0.604613 0.647152 0.170299 0.031 Uiso 1 1 calc R
C12 C 0.55939(18) 0.75907(12) 0.21499(9) 0.0263(4) Uani 1 1 d .
H12 H 0.590553 0.796847 0.183516 0.032 Uiso 1 1 calc R
C13 C 0.50629(17) 0.79298(11) 0.26872(9) 0.0213(4) Uani 1 1 d .
H13 H 0.500536 0.854002 0.273878 0.026 Uiso 1 1 calc R
C14 C 0.63913(17) 0.77977(11) 0.44800(9) 0.0174(4) Uani 1 1 d .
H14A H 0.663885 0.769478 0.402222 0.021 Uiso 1 1 calc R
H14B H 0.670908 0.729951 0.479785 0.021 Uiso 1 1 calc R
C15 C 0.70354(17) 0.86372(10) 0.48187(8) 0.0181(4) Uani 1 1 d .
H15A H 0.802271 0.854687 0.500754 0.022 Uiso 1 1 calc R
H15B H 0.691468 0.909636 0.445217 0.022 Uiso 1 1 calc R
C16 C 0.71423(17) 0.86141(10) 0.61105(8) 0.0189(4) Uani 1 1 d .
H16A H 0.679006 0.892257 0.647766 0.023 Uiso 1 1 calc R
H16B H 0.812240 0.874822 0.618808 0.023 Uiso 1 1 calc R
C17 C 0.69604(17) 0.76486(10) 0.61853(9) 0.0174(4) Uani 1 1 d .
H17A H 0.751205 0.732981 0.590986 0.021 Uiso 1 1 calc R
H17B H 0.726826 0.747740 0.669026 0.021 Uiso 1 1 calc R
C18 C 0.51273(16) 0.66381(10) 0.59799(8) 0.0134(3) Uani 1 1 d .
C19 C 0.61874(16) 0.59472(10) 0.62231(8) 0.0139(3) Uani 1 1 d .
C20 C 0.66311(17) 0.54676(10) 0.57122(9) 0.0175(4) Uani 1 1 d .
H20 H 0.621879 0.555297 0.522319 0.021 Uiso 1 1 calc R
C21 C 0.76674(18) 0.48678(11) 0.59108(10) 0.0225(4) Uani 1 1 d .
H21 H 0.795652 0.453881 0.555892 0.027 Uiso 1 1 calc R
C22 C 0.82837(18) 0.47468(11) 0.66228(10) 0.0222(4) Uani 1 1 d .
H22 H 0.901741 0.435073 0.675912 0.027 Uiso 1 1 calc R
C23 C 0.78289(18) 0.52024(11) 0.71317(9) 0.0213(4) Uani 1 1 d .
H23 H 0.823831 0.510925 0.762002 0.026 Uiso 1 1 calc R
C24 C 0.67771(17) 0.57971(10) 0.69381(9) 0.0181(4) Uani 1 1 d .
H24 H 0.645995 0.610148 0.729343 0.022 Uiso 1 1 calc R
C25 C 0.37022(16) 0.63710(10) 0.58182(8) 0.0138(3) Uani 1 1 d .
C26 C 0.33651(17) 0.55354(10) 0.60168(8) 0.0160(4) Uani 1 1 d .
H26 H 0.408113 0.514376 0.620962 0.019 Uiso 1 1 calc R
C27 C 0.20470(17) 0.52617(10) 0.59441(8) 0.0172(4) Uani 1 1 d .
C28 C 0.10072(17) 0.58485(10) 0.56509(8) 0.0176(4) Uani 1 1 d .
H28 H 0.008982 0.567320 0.559958 0.021 Uiso 1 1 calc R
C29 C 0.12649(16) 0.66696(10) 0.54342(8) 0.0151(4) Uani 1 1 d .
C30 C 0.26281(16) 0.69461(10) 0.55128(8) 0.0137(4) Uani 1 1 d .
C31 C 0.03966(18) 0.96393(11) 0.42403(9) 0.0221(4) Uani 1 1 d .
H31A H 0.064593 0.950061 0.474812 0.033 Uiso 1 1 calc GR
H31B H -0.059254 0.969920 0.408367 0.033 Uiso 1 1 calc GR
H31C H 0.083049 1.018461 0.415720 0.033 Uiso 1 1 calc GR
C32 C -0.07174(17) 0.72313(11) 0.24489(9) 0.0221(4) Uani 1 1 d .
H32A H -0.131362 0.692330 0.269757 0.033 Uiso 1 1 calc GR
H32B H -0.025802 0.681170 0.220610 0.033 Uiso 1 1 calc GR
H32C H -0.125991 0.762847 0.209918 0.033 Uiso 1 1 calc GR
C33 C 0.01413(17) 0.72937(11) 0.51218(10) 0.0217(4) Uani 1 1 d .
H33A H 0.027229 0.783352 0.539612 0.032 Uiso 1 1 calc GR
H33B H -0.073577 0.703693 0.513840 0.032 Uiso 1 1 calc GR
H33C H 0.015527 0.741726 0.462756 0.032 Uiso 1 1 calc GR
C34 C 0.17123(19) 0.43824(11) 0.61965(10) 0.0254(4) Uani 1 1 d .
H34A H 0.241579 0.396654 0.614749 0.038 Uiso 1 1 calc GR
H34B H 0.082984 0.419016 0.590985 0.038 Uiso 1 1 calc GR
H34C H 0.167358 0.441897 0.669624 0.038 Uiso 1 1 calc GR
C35 C 0.3703(2) 0.96472(11) 0.64459(10) 0.0277(4) 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 0.01356(15) 0.01195(13) 0.01484(13) 0.00101(12) 0.00139(9) 0.00057(12)
O1 0.0152(7) 0.0130(6) 0.0181(6) -0.0001(5) -0.0006(5) -0.0007(5)
O2 0.0153(7) 0.0140(6) 0.0219(6) 0.0041(5) 0.0036(5) 0.0012(5)
O3 0.0780(13) 0.0497(10) 0.0482(10) -0.0042(8) 0.0347(9) 0.0179(8)
N1 0.0132(9) 0.0143(7) 0.0172(7) 0.0015(6) 0.0009(6) 0.0012(6)
N2 0.0174(9) 0.0118(7) 0.0193(7) 0.0009(6) 0.0006(6) -0.0002(6)
N3 0.0125(8) 0.0150(7) 0.0149(7) 0.0006(6) 0.0007(6) -0.0001(5)
N4 0.0219(9) 0.0165(8) 0.0201(8) 0.0003(6) 0.0015(6) 0.0022(6)
C1 0.0165(10) 0.0131(9) 0.0144(8) 0.0036(7) 0.0034(7) -0.0014(6)
C2 0.0157(11) 0.0154(9) 0.0172(9) 0.0041(7) 0.0042(7) 0.0011(7)
C3 0.0121(10) 0.0214(9) 0.0173(8) 0.0061(8) 0.0028(6) 0.0010(7)
C4 0.0171(11) 0.0171(9) 0.0153(9) 0.0031(7) 0.0029(7) -0.0024(7)
C5 0.0180(11) 0.0150(9) 0.0147(8) 0.0006(7) 0.0029(7) -0.0009(7)
C6 0.0158(10) 0.0141(9) 0.0151(8) 0.0047(7) 0.0036(7) 0.0000(7)
C7 0.0146(10) 0.0106(8) 0.0181(9) 0.0028(7) 0.0028(7) -0.0011(6)
C8 0.0091(10) 0.0211(10) 0.0155(9) -0.0005(7) -0.0012(7) 0.0016(7)
C9 0.0182(10) 0.0224(10) 0.0200(9) 0.0002(8) 0.0026(7) 0.0007(8)
C10 0.0203(11) 0.0263(10) 0.0237(10) -0.0074(8) -0.0002(8) 0.0039(8)
C11 0.0154(11) 0.0434(13) 0.0186(9) -0.0073(8) 0.0015(7) 0.0050(8)
C12 0.0178(11) 0.0407(12) 0.0201(10) 0.0053(8) 0.0038(8) -0.0009(8)
C13 0.0191(11) 0.0229(10) 0.0212(10) 0.0032(8) 0.0037(7) 0.0013(7)
C14 0.0129(10) 0.0216(9) 0.0169(9) -0.0009(7) 0.0018(7) 0.0030(7)
C15 0.0139(10) 0.0189(10) 0.0210(9) 0.0037(7) 0.0033(7) 0.0007(7)
C16 0.0166(10) 0.0189(10) 0.0180(9) 0.0006(7) -0.0023(7) -0.0025(7)
C17 0.0131(11) 0.0183(9) 0.0185(9) 0.0028(7) -0.0007(7) -0.0015(7)
C18 0.0165(10) 0.0146(9) 0.0092(7) -0.0007(7) 0.0030(6) 0.0013(7)
C19 0.0100(10) 0.0123(8) 0.0191(9) 0.0011(7) 0.0028(7) -0.0016(6)
C20 0.0181(11) 0.0180(9) 0.0167(9) 0.0018(7) 0.0049(7) -0.0009(7)
C21 0.0230(12) 0.0168(9) 0.0314(11) -0.0010(8) 0.0140(8) 0.0016(7)
C22 0.0140(11) 0.0157(9) 0.0372(11) 0.0077(8) 0.0063(8) 0.0025(7)
C23 0.0194(11) 0.0187(10) 0.0224(10) 0.0067(8) -0.0018(7) -0.0010(7)
C24 0.0195(11) 0.0159(9) 0.0184(9) 0.0005(7) 0.0034(7) -0.0003(7)
C25 0.0139(10) 0.0150(9) 0.0128(8) -0.0011(7) 0.0039(6) 0.0010(6)
C26 0.0165(11) 0.0156(9) 0.0155(9) 0.0004(7) 0.0029(7) 0.0027(7)
C27 0.0173(11) 0.0172(9) 0.0173(9) 0.0001(7) 0.0044(7) -0.0012(7)
C28 0.0112(10) 0.0225(10) 0.0198(9) 0.0001(7) 0.0050(7) -0.0025(7)
C29 0.0139(10) 0.0179(10) 0.0140(8) -0.0013(7) 0.0041(6) 0.0017(7)
C30 0.0159(10) 0.0146(9) 0.0112(8) -0.0006(7) 0.0043(7) 0.0015(7)
C31 0.0162(11) 0.0235(10) 0.0266(10) -0.0011(8) 0.0051(7) 0.0022(7)
C32 0.0175(11) 0.0259(10) 0.0210(9) 0.0005(8) 0.0009(7) -0.0034(8)
C33 0.0130(11) 0.0219(10) 0.0298(10) 0.0031(8) 0.0046(8) 0.0007(7)
C34 0.0211(12) 0.0209(10) 0.0333(11) 0.0063(8) 0.0042(8) -0.0020(7)
C35 0.0342(13) 0.0197(10) 0.0288(11) 0.0077(9) 0.0067(9) 0.0044(8)
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 Fe1 N1 81.22(5)
O1 Fe1 N2 108.81(5)
O1 Fe1 N3 164.68(5)
O1 Fe1 N4 94.74(5)
O2 Fe1 O1 89.72(5)
O2 Fe1 N1 99.46(5)
O2 Fe1 N2 159.88(5)
O2 Fe1 N3 83.07(5)
O2 Fe1 N4 101.33(5)
N1 Fe1 N2 76.49(5)
N1 Fe1 N3 86.63(5)
N2 Fe1 N3 77.05(5)
N4 Fe1 N1 158.80(5)
N4 Fe1 N2 85.30(6)
N4 Fe1 N3 99.92(5)
C1 O1 Fe1 117.20(9)
C30 O2 Fe1 137.96(10)
C7 N1 Fe1 124.21(11)
C7 N1 C14 121.73(14)
C14 N1 Fe1 113.62(10)
Fe1 N2 H2 108.2
C15 N2 Fe1 112.86(10)
C15 N2 H2 108.2
C16 N2 Fe1 105.08(9)
C16 N2 H2 108.2
C16 N2 C15 114.19(13)
C17 N3 Fe1 113.70(9)
C18 N3 Fe1 127.03(11)
C18 N3 C17 118.15(13)
C35 N4 Fe1 153.56(15)
O1 C1 C2 119.27(14)
O1 C1 C6 122.55(14)
C6 C1 C2 118.17(14)
C1 C2 C31 118.88(14)
C3 C2 C1 119.97(15)
C3 C2 C31 120.95(15)
C2 C3 H3 118.6
C2 C3 C4 122.73(15)
C4 C3 H3 118.6
C3 C4 C32 120.77(15)
C5 C4 C3 117.29(15)
C5 C4 C32 121.94(15)
C4 C5 H5 118.9
C4 C5 C6 122.30(15)
C6 C5 H5 118.9
C1 C6 C7 120.83(14)
C5 C6 C1 119.48(15)
C5 C6 C7 119.64(14)
N1 C7 C6 119.89(14)
N1 C7 C8 121.16(15)
C6 C7 C8 118.88(14)
C9 C8 C7 120.80(14)
C13 C8 C7 119.78(14)
C13 C8 C9 119.38(15)
C8 C9 H9 120.0
C10 C9 C8 119.97(16)
C10 C9 H9 120.0
C9 C10 H10 119.8
C11 C10 C9 120.31(17)
C11 C10 H10 119.8
C10 C11 H11 120.0
C10 C11 C12 119.97(16)
C12 C11 H11 120.0
C11 C12 H12 119.9
C13 C12 C11 120.17(16)
C13 C12 H12 119.9
C8 C13 H13 119.9
C12 C13 C8 120.18(16)
C12 C13 H13 119.9
N1 C14 H14A 110.4
N1 C14 H14B 110.4
N1 C14 C15 106.72(13)
H14A C14 H14B 108.6
C15 C14 H14A 110.4
C15 C14 H14B 110.4
N2 C15 C14 111.49(13)
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 109.4
N2 C16 H16B 109.4
N2 C16 C17 111.25(13)
H16A C16 H16B 108.0
C17 C16 H16A 109.4
C17 C16 H16B 109.4
N3 C17 C16 108.85(13)
N3 C17 H17A 109.9
N3 C17 H17B 109.9
C16 C17 H17A 109.9
C16 C17 H17B 109.9
H17A C17 H17B 108.3
N3 C18 C19 119.54(14)
N3 C18 C25 122.95(14)
C25 C18 C19 117.50(13)
C20 C19 C18 118.63(14)
C24 C19 C18 122.34(14)
C24 C19 C20 118.97(15)
C19 C20 H20 119.7
C21 C20 C19 120.58(16)
C21 C20 H20 119.7
C20 C21 H21 120.0
C20 C21 C22 120.01(15)
C22 C21 H21 120.0
C21 C22 H22 120.1
C23 C22 C21 119.76(16)
C23 C22 H22 120.1
C22 C23 H23 119.7
C22 C23 C24 120.62(16)
C24 C23 H23 119.7
C19 C24 H24 120.0
C23 C24 C19 119.99(15)
C23 C24 H24 120.0
C26 C25 C18 119.32(14)
C26 C25 C30 118.29(14)
C30 C25 C18 122.23(14)
C25 C26 H26 118.5
C27 C26 C25 122.99(15)
C27 C26 H26 118.5
C26 C27 C28 117.44(15)
C26 C27 C34 122.03(15)
C28 C27 C34 120.48(15)
C27 C28 H28 118.7
C29 C28 C27 122.56(15)
C29 C28 H28 118.7
C28 C29 C30 119.55(15)
C28 C29 C33 122.08(15)
C30 C29 C33 118.37(14)
O2 C30 C25 123.62(14)
O2 C30 C29 117.23(14)
C29 C30 C25 119.15(14)
C2 C31 H31A 109.5
C2 C31 H31B 109.5
C2 C31 H31C 109.5
H31A C31 H31B 109.5
H31A C31 H31C 109.5
H31B C31 H31C 109.5
C4 C32 H32A 109.5
C4 C32 H32B 109.5
C4 C32 H32C 109.5
H32A C32 H32B 109.5
H32A C32 H32C 109.5
H32B C32 H32C 109.5
C29 C33 H33A 109.5
C29 C33 H33B 109.5
C29 C33 H33C 109.5
H33A C33 H33B 109.5
H33A C33 H33C 109.5
H33B C33 H33C 109.5
C27 C34 H34A 109.5
C27 C34 H34B 109.5
C27 C34 H34C 109.5
H34A C34 H34B 109.5
H34A C34 H34C 109.5
H34B C34 H34C 109.5
N4 C35 O3 175.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 O1 1.9605(11)
Fe1 O2 1.8988(11)
Fe1 N1 2.1715(13)
Fe1 N2 2.2093(14)
Fe1 N3 2.2165(13)
Fe1 N4 2.0078(14)
O1 C1 1.3368(18)
O2 C30 1.3122(18)
O3 C35 1.207(2)
N1 C7 1.296(2)
N1 C14 1.460(2)
N2 H2 1.0000
N2 C15 1.478(2)
N2 C16 1.476(2)
N3 C17 1.481(2)
N3 C18 1.296(2)
N4 C35 1.160(2)
C1 C2 1.417(2)
C1 C6 1.415(2)
C2 C3 1.382(2)
C2 C31 1.497(2)
C3 H3 0.9500
C3 C4 1.399(2)
C4 C5 1.379(2)
C4 C32 1.507(2)
C5 H5 0.9500
C5 C6 1.413(2)
C6 C7 1.461(2)
C7 C8 1.500(2)
C8 C9 1.390(2)
C8 C13 1.389(2)
C9 H9 0.9500
C9 C10 1.387(2)
C10 H10 0.9500
C10 C11 1.375(3)
C11 H11 0.9500
C11 C12 1.383(3)
C12 H12 0.9500
C12 C13 1.383(2)
C13 H13 0.9500
C14 H14A 0.9900
C14 H14B 0.9900
C14 C15 1.527(2)
C15 H15A 0.9900
C15 H15B 0.9900
C16 H16A 0.9900
C16 H16B 0.9900
C16 C17 1.512(2)
C17 H17A 0.9900
C17 H17B 0.9900
C18 C19 1.507(2)
C18 C25 1.462(2)
C19 C20 1.393(2)
C19 C24 1.392(2)
C20 H20 0.9500
C20 C21 1.384(2)
C21 H21 0.9500
C21 C22 1.386(3)
C22 H22 0.9500
C22 C23 1.376(2)
C23 H23 0.9500
C23 C24 1.389(2)
C24 H24 0.9500
C25 C26 1.410(2)
C25 C30 1.420(2)
C26 H26 0.9500
C26 C27 1.375(2)
C27 C28 1.403(2)
C27 C34 1.508(2)
C28 H28 0.9500
C28 C29 1.379(2)
C29 C30 1.418(2)
C29 C33 1.504(2)
C31 H31A 0.9800
C31 H31B 0.9800
C31 H31C 0.9800
C32 H32A 0.9800
C32 H32B 0.9800
C32 H32C 0.9800
C33 H33A 0.9800
C33 H33B 0.9800
C33 H33C 0.9800
C34 H34A 0.9800
C34 H34B 0.9800
C34 H34C 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 128.18(12)
Fe1 O1 C1 C6 -50.94(17)
Fe1 O2 C30 C25 -0.8(2)
Fe1 O2 C30 C29 178.85(11)
Fe1 N1 C7 C6 1.3(2)
Fe1 N1 C7 C8 178.33(11)
Fe1 N1 C14 C15 -44.27(14)
Fe1 N2 C15 C14 -26.95(16)
Fe1 N2 C16 C17 53.86(14)
Fe1 N3 C17 C16 15.70(15)
Fe1 N3 C18 C19 158.59(10)
Fe1 N3 C18 C25 -20.9(2)
O1 Fe1 O2 C30 157.96(14)
O1 C1 C2 C3 -177.47(13)
O1 C1 C2 C31 -2.4(2)
O1 C1 C6 C5 177.94(14)
O1 C1 C6 C7 -4.5(2)
N1 Fe1 O2 C30 76.91(15)
N1 C7 C8 C9 88.5(2)
N1 C7 C8 C13 -89.4(2)
N1 C14 C15 N2 45.74(17)
N2 Fe1 O2 C30 0.4(2)
N2 C16 C17 N3 -46.85(17)
N3 Fe1 O2 C30 -8.49(14)
N3 C18 C19 C20 -93.56(18)
N3 C18 C19 C24 83.72(19)
N3 C18 C25 C26 -168.88(14)
N3 C18 C25 C30 6.4(2)
N4 Fe1 O2 C30 -107.27(14)
C1 C2 C3 C4 -0.1(2)
C1 C6 C7 N1 29.4(2)
C1 C6 C7 C8 -147.71(14)
C2 C1 C6 C5 -1.2(2)
C2 C1 C6 C7 176.32(14)
C2 C3 C4 C5 -2.0(2)
C2 C3 C4 C32 178.75(15)
C3 C4 C5 C6 2.5(2)
C4 C5 C6 C1 -0.9(2)
C4 C5 C6 C7 -178.48(14)
C5 C6 C7 N1 -153.07(15)
C5 C6 C7 C8 29.8(2)
C6 C1 C2 C3 1.7(2)
C6 C1 C2 C31 176.72(14)
C6 C7 C8 C9 -94.36(19)
C6 C7 C8 C13 87.69(19)
C7 N1 C14 C15 128.45(15)
C7 C8 C9 C10 -177.23(15)
C7 C8 C13 C12 176.91(16)
C8 C9 C10 C11 0.3(3)
C9 C8 C13 C12 -1.1(3)
C9 C10 C11 C12 -1.0(3)
C10 C11 C12 C13 0.6(3)
C11 C12 C13 C8 0.4(3)
C13 C8 C9 C10 0.7(3)
C14 N1 C7 C6 -170.67(14)
C14 N1 C7 C8 6.4(2)
C15 N2 C16 C17 -70.33(17)
C16 N2 C15 C14 92.97(16)
C17 N3 C18 C19 -8.5(2)
C17 N3 C18 C25 172.08(13)
C18 N3 C17 C16 -175.56(13)
C18 C19 C20 C21 175.62(15)
C18 C19 C24 C23 -174.65(15)
C18 C25 C26 C27 173.84(15)
C18 C25 C30 O2 5.7(2)
C18 C25 C30 C29 -173.90(13)
C19 C18 C25 C26 11.7(2)
C19 C18 C25 C30 -173.05(13)
C19 C20 C21 C22 -0.7(3)
C20 C19 C24 C23 2.6(2)
C20 C21 C22 C23 2.3(3)
C21 C22 C23 C24 -1.4(2)
C22 C23 C24 C19 -1.1(2)
C24 C19 C20 C21 -1.7(2)
C25 C18 C19 C20 85.92(17)
C25 C18 C19 C24 -96.80(18)
C25 C26 C27 C28 0.7(2)
C25 C26 C27 C34 -176.64(15)
C26 C25 C30 O2 -178.94(14)
C26 C25 C30 C29 1.4(2)
C26 C27 C28 C29 0.5(2)
C27 C28 C29 C30 -0.6(2)
C27 C28 C29 C33 -179.87(15)
C28 C29 C30 O2 179.98(14)
C28 C29 C30 C25 -0.4(2)
C30 C25 C26 C27 -1.6(2)
C31 C2 C3 C4 -175.03(15)
C32 C4 C5 C6 -178.25(14)
C33 C29 C30 O2 -0.7(2)
C33 C29 C30 C25 178.90(14)
C34 C27 C28 C29 177.84(15)