#------------------------------------------------------------------------------
#$Date: 2017-05-23 06:35:13 +0300 (Tue, 23 May 2017) $
#$Revision: 196896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056211.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_7056211
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         'C34 H35 Fe N6 O2'
_chemical_formula_sum            'C34 H35 Fe N6 O2'
_chemical_formula_weight         615.53
_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     direct
_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                 105.111(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2617(3)
_cell_length_b                   15.2514(3)
_cell_length_c                   19.5057(5)
_cell_measurement_reflns_used    70457
_cell_measurement_temperature    110
_cell_measurement_theta_max      71.86
_cell_measurement_theta_min      2.35
_cell_volume                     2947.19(13)
_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    'SIR2011 (Burla et al., 2007)'
_diffrn_ambient_temperature      110.0
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59381
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.190
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.442
_exptl_absorpt_correction_T_max  0.628
_exptl_absorpt_correction_T_min  0.604
_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    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4821
_reflns_number_total             5639
_reflns_threshold_expression     'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL jm174_a.res in P2(1)/n
    lp220-2.res
    created by SHELXL-2016/6 at 20:41:35 on 05-Jan-2017
REM Old TITL jm174 in P21/n #14
REM SHELXT solution in P2(1)/n
REM R1 0.098, Rweak 0.008, Alpha 0.052, Orientation as input
REM Formula found by SHELXT: C35 N5 O2 Fe
CELL 1.54186 10.2617 15.2514 19.5057 90 105.111 90
ZERR 4 0.0003 0.0003 0.0005 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Fe N O
UNIT 136 140 4 24 8

L.S. 4
PLAN  20
SIZE 0.04 0.07 0.16
TEMP -163.15
BOND $H
LIST 4
MORE -1
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\jm174.hkl">
REM </olex2.extras>

WGHT    0.045200
FVAR       0.40290
FE1   3    0.439320    0.846937    0.529581    11.00000    0.01241    0.01209 =
         0.01326    0.00033    0.00076    0.00035
O1    5    0.318607    0.914871    0.453772    11.00000    0.01623    0.01304 =
         0.01677   -0.00001    0.00046   -0.00051
O2    5    0.290278    0.776498    0.535825    11.00000    0.01590    0.01396 =
         0.02243    0.00395    0.00391    0.00072
N1    4    0.494048    0.788850    0.438724    11.00000    0.01446    0.01555 =
         0.01682    0.00045    0.00175    0.00153
N2    4    0.647621    0.891648    0.542020    11.00000    0.01537    0.01341 =
         0.01783    0.00116    0.00169    0.00038
AFIX  13
H2    2    0.648239    0.957191    0.543479    11.00000   -1.20000
AFIX   0
N3    4    0.557504    0.741284    0.593876    11.00000    0.01293    0.01560 =
         0.01500    0.00108    0.00121    0.00015
N4    4    0.445672    0.936747    0.606543    11.00000    0.02102    0.02293 =
         0.02078   -0.00241    0.00528    0.00004
N5    4    0.362606    0.955533    0.637264    11.00000    0.02508    0.02061 =
         0.02308    0.00345    0.00530    0.00371
N6    4    0.286525    0.976910    0.668306    11.00000    0.04309    0.04297 =
         0.04794    0.00903    0.02608    0.01376
C1    1    0.231027    0.870540    0.403092    11.00000    0.01409    0.01411 =
         0.01434    0.00255    0.00166   -0.00129
C2    1    0.092312    0.893501    0.386610    11.00000    0.01700    0.01649 =
         0.01759    0.00345    0.00504    0.00109
C3    1   -0.000352    0.846640    0.335422    11.00000    0.01232    0.02315 =
         0.01870    0.00369    0.00308    0.00003
AFIX  43
H3    2   -0.092862    0.862706    0.325307    11.00000   -1.20000
AFIX   0
C4    1    0.036256    0.776614    0.297904    11.00000    0.01598    0.01997 =
         0.01513    0.00326    0.00244   -0.00336
C5    1    0.171664    0.755958    0.312598    11.00000    0.01827    0.01518 =
         0.01460    0.00068    0.00297   -0.00159
AFIX  43
H5    2    0.199518    0.709982    0.286759    11.00000   -1.20000
AFIX   0
C6    1    0.269844    0.800875    0.364680    11.00000    0.01494    0.01542 =
         0.01410    0.00303    0.00249   -0.00017
C7    1    0.412145    0.776866    0.377045    11.00000    0.01627    0.01237 =
         0.01610    0.00124    0.00296   -0.00010
C8    1    0.460811    0.742241    0.316111    11.00000    0.01083    0.02239 =
         0.01533   -0.00050   -0.00013    0.00285
C9    1    0.507844    0.800822    0.273259    11.00000    0.02037    0.02657 =
         0.02272    0.00290    0.00472    0.00236
AFIX  43
H9    2    0.502420    0.862196    0.280365    11.00000   -1.20000
AFIX   0
C10   1    0.562681    0.769193    0.220120    11.00000    0.02010    0.05005 =
         0.02091    0.00630    0.00637    0.00166
AFIX  43
H10   2    0.594903    0.809040    0.190871    11.00000   -1.20000
AFIX   0
C11   1    0.570581    0.679537    0.209587    11.00000    0.01818    0.05314 =
         0.01861   -0.00887    0.00203    0.00730
AFIX  43
H11   2    0.609586    0.658179    0.173697    11.00000   -1.20000
AFIX   0
C12   1    0.521885    0.621349    0.251150    11.00000    0.02166    0.03280 =
         0.02547   -0.01096   -0.00058    0.00692
AFIX  43
H12   2    0.525765    0.560054    0.243241    11.00000   -1.20000
AFIX   0
C13   1    0.467086    0.652552    0.304664    11.00000    0.01805    0.02311 =
         0.02052   -0.00293    0.00085    0.00140
AFIX  43
H13   2    0.433934    0.612496    0.333398    11.00000   -1.20000
AFIX   0
C14   1    0.640036    0.778136    0.450123    11.00000    0.01348    0.02266 =
         0.01786   -0.00122    0.00157    0.00362
AFIX  23
H14A  2    0.662352    0.767115    0.404467    11.00000   -1.20000
H14B  2    0.673080    0.728179    0.482378    11.00000   -1.20000
AFIX   0
C15   1    0.704251    0.863395    0.483156    11.00000    0.01527    0.01907 =
         0.02147    0.00188    0.00496    0.00084
AFIX  23
H15A  2    0.802946    0.855105    0.501307    11.00000   -1.20000
H15B  2    0.688487    0.909723    0.446357    11.00000   -1.20000
AFIX   0
C16   1    0.724101    0.858979    0.612445    11.00000    0.01607    0.01925 =
         0.01880    0.00052   -0.00115   -0.00142
AFIX  23
H16A  2    0.694531    0.890805    0.649998    11.00000   -1.20000
H16B  2    0.821428    0.870845    0.618980    11.00000   -1.20000
AFIX   0
C17   1    0.703084    0.761437    0.619937    11.00000    0.01301    0.01905 =
         0.01796    0.00304    0.00021   -0.00111
AFIX  23
H17A  2    0.754481    0.728217    0.592059    11.00000   -1.20000
H17B  2    0.736206    0.743938    0.670368    11.00000   -1.20000
AFIX   0
C18   1    0.518118    0.661225    0.600069    11.00000    0.01588    0.01557 =
         0.01123   -0.00056    0.00286    0.00122
C19   1    0.622603    0.590642    0.624253    11.00000    0.01269    0.01294 =
         0.01900    0.00095    0.00319   -0.00114
C20   1    0.682862    0.573978    0.695490    11.00000    0.01913    0.01557 =
         0.01920    0.00025    0.00377   -0.00114
AFIX  43
H20   2    0.651860    0.603373    0.731186    11.00000   -1.20000
AFIX   0
C21   1    0.788742    0.514169    0.714583    11.00000    0.01937    0.01922 =
         0.02450    0.00634   -0.00045   -0.00169
AFIX  43
H21   2    0.830920    0.503607    0.763320    11.00000   -1.20000
AFIX   0
C22   1    0.832680    0.470068    0.662701    11.00000    0.01662    0.01670 =
         0.03962    0.00716    0.00893    0.00295
AFIX  43
H22   2    0.906433    0.430452    0.675882    11.00000   -1.20000
AFIX   0
C23   1    0.769363    0.483613    0.591758    11.00000    0.02321    0.01881 =
         0.03140   -0.00054    0.01359    0.00194
AFIX  43
H23   2    0.797206    0.451507    0.556309    11.00000   -1.20000
AFIX   0
C24   1    0.665213    0.544038    0.572278    11.00000    0.01994    0.01818 =
         0.02014   -0.00082    0.00631   -0.00011
AFIX  43
H24   2    0.622692    0.553791    0.523464    11.00000   -1.20000
AFIX   0
C25   1    0.375697    0.636243    0.584087    11.00000    0.01574    0.01483 =
         0.01342   -0.00103    0.00396    0.00014
C26   1    0.341622    0.551167    0.602431    11.00000    0.01776    0.01484 =
         0.01765    0.00079    0.00334    0.00126
AFIX  43
H26   2    0.412229    0.510467    0.620678    11.00000   -1.20000
AFIX   0
C27   1    0.210206    0.524894    0.594921    11.00000    0.01915    0.01703 =
         0.01987    0.00164    0.00535   -0.00087
C28   1    0.107919    0.585981    0.566996    11.00000    0.01377    0.01996 =
         0.02149    0.00117    0.00609   -0.00202
AFIX  43
H28   2    0.016664    0.569105    0.561536    11.00000   -1.20000
AFIX   0
C29   1    0.134371    0.669426    0.547169    11.00000    0.01483    0.01906 =
         0.01503    0.00042    0.00434    0.00182
C30   1    0.270109    0.696425    0.555470    11.00000    0.01550    0.01520 =
         0.01251   -0.00084    0.00369   -0.00037
C31   1    0.047802    0.962910    0.429551    11.00000    0.01701    0.02394 =
         0.02732   -0.00409    0.00563    0.00159
AFIX 137
H31A  2    0.085370    1.019561    0.420628    11.00000   -1.50000
H31B  2    0.079811    0.948424    0.480111    11.00000   -1.50000
H31C  2   -0.050981    0.966293    0.416095    11.00000   -1.50000
AFIX   0
C32   1   -0.068728    0.725893    0.244101    11.00000    0.01871    0.02573 =
         0.01831   -0.00022    0.00195   -0.00453
AFIX 137
H32A  2   -0.124111    0.691856    0.268517    11.00000   -1.50000
H32B  2   -0.024008    0.686057    0.218013    11.00000   -1.50000
H32C  2   -0.126338    0.766780    0.210783    11.00000   -1.50000
AFIX   0
C33   1    0.175925    0.435309    0.618129    11.00000    0.02029    0.02163 =
         0.04074    0.01017    0.00486   -0.00184
AFIX 137
H33A  2    0.175146    0.437359    0.668236    11.00000   -1.50000
H33B  2    0.243673    0.392846    0.611995    11.00000   -1.50000
H33C  2    0.086698    0.417558    0.589221    11.00000   -1.50000
AFIX   0
C34   1    0.023739    0.734107    0.516920    11.00000    0.01415    0.02118 =
         0.03094    0.00482    0.00546    0.00227
AFIX 137
H34A  2    0.022585    0.747168    0.467573    11.00000   -1.50000
H34B  2    0.039886    0.788242    0.544930    11.00000   -1.50000
H34C  2   -0.063358    0.709069    0.518544    11.00000   -1.50000
AFIX   0
HKLF 4




REM  jm174_a.res in P2(1)/n
REM R1 =  0.0268 for    4821 Fo > 4sig(Fo)  and  0.0338 for all    5639 data
REM    392 parameters refined using      0 restraints

END  
     
WGHT      0.0452      0.0000 

REM Highest difference peak  0.252,  deepest hole -0.331,  1-sigma level  0.043
Q1    1   0.5715  0.6225  0.6163  11.00000  0.05    0.25
Q2    1   0.2003  0.6826  0.5549  11.00000  0.05    0.25
Q3    1   0.1628  0.5567  0.5924  11.00000  0.05    0.24
Q4    1   0.4250  0.9023  0.5757  11.00000  0.05    0.22
Q5    1   0.5641  0.8769  0.5390  11.00000  0.05    0.22
Q6    1   0.2620  0.5398  0.6126  11.00000  0.05    0.20
Q7    1   0.1998  0.4844  0.6073  11.00000  0.05    0.20
Q8    1   0.6588  0.5808  0.6034  11.00000  0.05    0.19
Q9    1   0.2815  0.9474  0.4807  11.00000  0.05    0.19
Q10   1   0.0848  0.6971  0.5348  11.00000  0.05    0.19
Q11   1   0.1340  0.6394  0.5709  11.00000  0.05    0.19
Q12   1   0.1569  0.8740  0.4012  11.00000  0.05    0.18
Q13   1   0.2389  0.3981  0.6480  11.00000  0.05    0.18
Q14   1   0.6789  0.8713  0.5728  11.00000  0.05    0.18
Q15   1   0.7913  0.4866  0.6877  11.00000  0.05    0.17
Q16   1   0.0892  0.7610  0.3131  11.00000  0.05    0.17
Q17   1   0.4416  0.6449  0.5885  11.00000  0.05    0.17
Q18   1   0.3200  0.6720  0.5874  11.00000  0.05    0.17
Q19   1   0.2207  0.7855  0.3361  11.00000  0.05    0.17
Q20   1   0.0205  0.8175  0.3078  11.00000  0.05    0.17

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0268 for 4821 Fo > 4sig(Fo) and 0.0338 for all 60504 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.25, deepest hole -0.33
  REM Mean Shift 0, Max Shift 0.002.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0338
  REM R1_gt = 0.0268
  REM wR_ref = 0.0671
  REM GOOF = 1.007
  REM Shift_max = 0.002
  REM Shift_mean = 0
  REM Reflections_all = 60504
  REM Reflections_gt = 4821
  REM Parameters = n/a
  REM Hole = -0.33
  REM Peak = 0.25
  REM Flack = n/a

  
;
_cod_data_source_file            c7nj00617a2.cif
_cod_data_source_block           lp220-2
_cod_database_code               7056211
_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   0.842
_shelx_estimated_absorpt_t_min   0.537
_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 0.43932(2) 0.84694(2) 0.52958(2) 0.01307(7) Uani 1 1 d .
O1 O 0.31861(9) 0.91487(6) 0.45377(5) 0.0161(2) Uani 1 1 d .
O2 O 0.29028(9) 0.77650(6) 0.53582(5) 0.0176(2) Uani 1 1 d .
N1 N 0.49405(11) 0.78885(8) 0.43872(6) 0.0160(2) Uani 1 1 d .
N2 N 0.64762(11) 0.89165(8) 0.54202(6) 0.0160(2) Uani 1 1 d .
H2 H 0.648239 0.957191 0.543479 0.019 Uiso 1 1 calc R
N3 N 0.55750(11) 0.74128(8) 0.59388(6) 0.0150(2) Uani 1 1 d .
N4 N 0.44567(12) 0.93675(9) 0.60654(7) 0.0216(3) Uani 1 1 d .
N5 N 0.36261(13) 0.95553(9) 0.63726(7) 0.0231(3) Uani 1 1 d .
N6 N 0.28653(17) 0.97691(11) 0.66831(9) 0.0420(4) Uani 1 1 d .
C1 C 0.23103(13) 0.87054(9) 0.40309(7) 0.0146(3) Uani 1 1 d .
C2 C 0.09231(14) 0.89350(9) 0.38661(7) 0.0169(3) Uani 1 1 d .
C3 C -0.00035(14) 0.84664(10) 0.33542(7) 0.0182(3) Uani 1 1 d .
H3 H -0.092862 0.862706 0.325307 0.022 Uiso 1 1 calc R
C4 C 0.03626(14) 0.77661(10) 0.29790(7) 0.0173(3) Uani 1 1 d .
C5 C 0.17166(14) 0.75596(9) 0.31260(7) 0.0163(3) Uani 1 1 d .
H5 H 0.199518 0.709982 0.286759 0.020 Uiso 1 1 calc R
C6 C 0.26984(14) 0.80088(9) 0.36468(7) 0.0151(3) Uani 1 1 d .
C7 C 0.41214(14) 0.77687(9) 0.37705(7) 0.0151(3) Uani 1 1 d .
C8 C 0.46081(13) 0.74224(10) 0.31611(7) 0.0168(3) Uani 1 1 d .
C9 C 0.50784(15) 0.80082(11) 0.27326(8) 0.0234(3) Uani 1 1 d .
H9 H 0.502420 0.862196 0.280365 0.028 Uiso 1 1 calc R
C10 C 0.56268(16) 0.76919(13) 0.22012(8) 0.0302(4) Uani 1 1 d .
H10 H 0.594903 0.809040 0.190871 0.036 Uiso 1 1 calc R
C11 C 0.57058(16) 0.67954(13) 0.20959(8) 0.0305(4) Uani 1 1 d .
H11 H 0.609586 0.658179 0.173697 0.037 Uiso 1 1 calc R
C12 C 0.52189(16) 0.62135(12) 0.25115(8) 0.0279(4) Uani 1 1 d .
H12 H 0.525765 0.560054 0.243241 0.033 Uiso 1 1 calc R
C13 C 0.46709(15) 0.65255(10) 0.30466(8) 0.0213(3) Uani 1 1 d .
H13 H 0.433934 0.612496 0.333398 0.026 Uiso 1 1 calc R
C14 C 0.64004(14) 0.77814(10) 0.45012(7) 0.0185(3) Uani 1 1 d .
H14A H 0.662352 0.767115 0.404467 0.022 Uiso 1 1 calc R
H14B H 0.673080 0.728179 0.482378 0.022 Uiso 1 1 calc R
C15 C 0.70425(14) 0.86340(10) 0.48316(8) 0.0186(3) Uani 1 1 d .
H15A H 0.802946 0.855105 0.501307 0.022 Uiso 1 1 calc R
H15B H 0.688487 0.909723 0.446357 0.022 Uiso 1 1 calc R
C16 C 0.72410(15) 0.85898(10) 0.61245(8) 0.0191(3) Uani 1 1 d .
H16A H 0.694531 0.890805 0.649998 0.023 Uiso 1 1 calc R
H16B H 0.821428 0.870845 0.618980 0.023 Uiso 1 1 calc R
C17 C 0.70308(14) 0.76144(9) 0.61994(8) 0.0174(3) Uani 1 1 d .
H17A H 0.754481 0.728217 0.592059 0.021 Uiso 1 1 calc R
H17B H 0.736206 0.743938 0.670368 0.021 Uiso 1 1 calc R
C18 C 0.51812(14) 0.66123(9) 0.60007(7) 0.0143(3) Uani 1 1 d .
C19 C 0.62260(13) 0.59064(9) 0.62425(7) 0.0150(3) Uani 1 1 d .
C20 C 0.68286(14) 0.57398(10) 0.69549(8) 0.0182(3) Uani 1 1 d .
H20 H 0.651860 0.603373 0.731186 0.022 Uiso 1 1 calc R
C21 C 0.78874(15) 0.51417(10) 0.71458(8) 0.0222(3) Uani 1 1 d .
H21 H 0.830920 0.503607 0.763320 0.027 Uiso 1 1 calc R
C22 C 0.83268(15) 0.47007(10) 0.66270(9) 0.0240(3) Uani 1 1 d .
H22 H 0.906433 0.430452 0.675882 0.029 Uiso 1 1 calc R
C23 C 0.76936(15) 0.48361(10) 0.59176(9) 0.0233(3) Uani 1 1 d .
H23 H 0.797206 0.451507 0.556309 0.028 Uiso 1 1 calc R
C24 C 0.66521(14) 0.54404(10) 0.57228(8) 0.0192(3) Uani 1 1 d .
H24 H 0.622692 0.553791 0.523464 0.023 Uiso 1 1 calc R
C25 C 0.37570(14) 0.63624(9) 0.58409(7) 0.0146(3) Uani 1 1 d .
C26 C 0.34162(14) 0.55117(9) 0.60243(7) 0.0170(3) Uani 1 1 d .
H26 H 0.412229 0.510467 0.620678 0.020 Uiso 1 1 calc R
C27 C 0.21021(14) 0.52489(10) 0.59492(8) 0.0186(3) Uani 1 1 d .
C28 C 0.10792(14) 0.58598(10) 0.56700(8) 0.0181(3) Uani 1 1 d .
H28 H 0.016664 0.569105 0.561536 0.022 Uiso 1 1 calc R
C29 C 0.13437(14) 0.66943(9) 0.54717(7) 0.0162(3) Uani 1 1 d .
C30 C 0.27011(14) 0.69643(9) 0.55547(7) 0.0144(3) Uani 1 1 d .
C31 C 0.04780(15) 0.96291(10) 0.42955(8) 0.0228(3) Uani 1 1 d .
H31A H 0.085370 1.019561 0.420628 0.034 Uiso 1 1 calc GR
H31B H 0.079811 0.948424 0.480111 0.034 Uiso 1 1 calc GR
H31C H -0.050981 0.966293 0.416095 0.034 Uiso 1 1 calc GR
C32 C -0.06873(15) 0.72589(10) 0.24410(8) 0.0215(3) Uani 1 1 d .
H32A H -0.124111 0.691856 0.268517 0.032 Uiso 1 1 calc GR
H32B H -0.024008 0.686057 0.218013 0.032 Uiso 1 1 calc GR
H32C H -0.126338 0.766780 0.210783 0.032 Uiso 1 1 calc GR
C33 C 0.17592(16) 0.43531(11) 0.61813(10) 0.0281(4) Uani 1 1 d .
H33A H 0.175146 0.437359 0.668236 0.042 Uiso 1 1 calc GR
H33B H 0.243673 0.392846 0.611995 0.042 Uiso 1 1 calc GR
H33C H 0.086698 0.417558 0.589221 0.042 Uiso 1 1 calc GR
C34 C 0.02374(14) 0.73411(10) 0.51692(8) 0.0222(3) Uani 1 1 d .
H34A H 0.022585 0.747168 0.467573 0.033 Uiso 1 1 calc GR
H34B H 0.039886 0.788242 0.544930 0.033 Uiso 1 1 calc GR
H34C H -0.063358 0.709069 0.518544 0.033 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 0.01241(11) 0.01209(12) 0.01326(11) 0.00033(8) 0.00076(8) 0.00035(8)
O1 0.0162(5) 0.0130(5) 0.0168(5) 0.0000(4) 0.0005(4) -0.0005(4)
O2 0.0159(5) 0.0140(5) 0.0224(5) 0.0040(4) 0.0039(4) 0.0007(4)
N1 0.0145(6) 0.0156(6) 0.0168(6) 0.0004(4) 0.0017(5) 0.0015(4)
N2 0.0154(6) 0.0134(6) 0.0178(6) 0.0012(4) 0.0017(5) 0.0004(4)
N3 0.0129(6) 0.0156(6) 0.0150(6) 0.0011(4) 0.0012(4) 0.0002(4)
N4 0.0210(6) 0.0229(7) 0.0208(6) -0.0024(5) 0.0053(5) 0.0000(5)
N5 0.0251(7) 0.0206(7) 0.0231(6) 0.0035(5) 0.0053(6) 0.0037(5)
N6 0.0431(9) 0.0430(10) 0.0479(10) 0.0090(7) 0.0261(8) 0.0138(7)
C1 0.0141(7) 0.0141(7) 0.0143(6) 0.0025(5) 0.0017(5) -0.0013(5)
C2 0.0170(7) 0.0165(8) 0.0176(7) 0.0034(5) 0.0050(5) 0.0011(5)
C3 0.0123(7) 0.0231(8) 0.0187(7) 0.0037(5) 0.0031(5) 0.0000(5)
C4 0.0160(7) 0.0200(8) 0.0151(7) 0.0033(5) 0.0024(5) -0.0034(5)
C5 0.0183(7) 0.0152(7) 0.0146(7) 0.0007(5) 0.0030(5) -0.0016(5)
C6 0.0149(7) 0.0154(7) 0.0141(6) 0.0030(5) 0.0025(5) -0.0002(5)
C7 0.0163(7) 0.0124(7) 0.0161(7) 0.0012(5) 0.0030(5) -0.0001(5)
C8 0.0108(6) 0.0224(8) 0.0153(7) -0.0005(5) -0.0001(5) 0.0028(5)
C9 0.0204(8) 0.0266(9) 0.0227(8) 0.0029(6) 0.0047(6) 0.0024(6)
C10 0.0201(8) 0.0501(12) 0.0209(8) 0.0063(7) 0.0064(6) 0.0017(7)
C11 0.0182(8) 0.0531(12) 0.0186(8) -0.0089(7) 0.0020(6) 0.0073(7)
C12 0.0217(8) 0.0328(10) 0.0255(8) -0.0110(7) -0.0006(6) 0.0069(7)
C13 0.0181(7) 0.0231(8) 0.0205(7) -0.0029(6) 0.0008(6) 0.0014(6)
C14 0.0135(7) 0.0227(8) 0.0179(7) -0.0012(5) 0.0016(5) 0.0036(5)
C15 0.0153(7) 0.0191(8) 0.0215(7) 0.0019(5) 0.0050(6) 0.0008(5)
C16 0.0161(7) 0.0192(8) 0.0188(7) 0.0005(5) -0.0011(5) -0.0014(5)
C17 0.0130(7) 0.0190(8) 0.0180(7) 0.0030(5) 0.0002(5) -0.0011(5)
C18 0.0159(7) 0.0156(7) 0.0112(6) -0.0006(5) 0.0029(5) 0.0012(5)
C19 0.0127(7) 0.0129(7) 0.0190(7) 0.0010(5) 0.0032(5) -0.0011(5)
C20 0.0191(7) 0.0156(8) 0.0192(7) 0.0002(5) 0.0038(6) -0.0011(5)
C21 0.0194(7) 0.0192(8) 0.0245(8) 0.0063(6) -0.0004(6) -0.0017(6)
C22 0.0166(7) 0.0167(8) 0.0396(9) 0.0072(6) 0.0089(6) 0.0029(6)
C23 0.0232(8) 0.0188(8) 0.0314(8) -0.0005(6) 0.0136(6) 0.0019(6)
C24 0.0199(7) 0.0182(8) 0.0201(7) -0.0008(5) 0.0063(6) -0.0001(5)
C25 0.0157(7) 0.0148(7) 0.0134(6) -0.0010(5) 0.0040(5) 0.0001(5)
C26 0.0178(7) 0.0148(8) 0.0176(7) 0.0008(5) 0.0033(5) 0.0013(5)
C27 0.0192(7) 0.0170(8) 0.0199(7) 0.0016(5) 0.0054(6) -0.0009(5)
C28 0.0138(7) 0.0200(8) 0.0215(7) 0.0012(5) 0.0061(5) -0.0020(5)
C29 0.0148(7) 0.0191(8) 0.0150(6) 0.0004(5) 0.0043(5) 0.0018(5)
C30 0.0155(7) 0.0152(7) 0.0125(6) -0.0008(5) 0.0037(5) -0.0004(5)
C31 0.0170(7) 0.0239(9) 0.0273(8) -0.0041(6) 0.0056(6) 0.0016(6)
C32 0.0187(7) 0.0257(8) 0.0183(7) -0.0002(6) 0.0020(6) -0.0045(6)
C33 0.0203(8) 0.0216(9) 0.0407(9) 0.0102(7) 0.0049(7) -0.0018(6)
C34 0.0141(7) 0.0212(8) 0.0309(8) 0.0048(6) 0.0055(6) 0.0023(6)
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 81.24(4)
O1 Fe1 N2 108.96(4)
O1 Fe1 N3 164.34(4)
O1 Fe1 N4 95.38(5)
O2 Fe1 O1 89.21(4)
O2 Fe1 N1 101.80(4)
O2 Fe1 N2 161.04(4)
O2 Fe1 N3 83.26(4)
O2 Fe1 N4 101.91(5)
N1 Fe1 N2 76.50(4)
N1 Fe1 N3 86.86(4)
N2 Fe1 N3 77.79(4)
N4 Fe1 N1 155.99(5)
N4 Fe1 N2 82.27(5)
N4 Fe1 N3 99.59(5)
C1 O1 Fe1 117.55(8)
C30 O2 Fe1 137.41(9)
C7 N1 Fe1 124.94(9)
C7 N1 C14 121.21(12)
C14 N1 Fe1 113.05(8)
Fe1 N2 H2 108.2
C15 N2 Fe1 113.06(9)
C15 N2 H2 108.2
C15 N2 C16 113.69(11)
C16 N2 Fe1 105.28(8)
C16 N2 H2 108.2
C17 N3 Fe1 113.62(8)
C18 N3 Fe1 126.95(9)
C18 N3 C17 118.24(11)
N5 N4 Fe1 130.14(11)
N6 N5 N4 176.73(18)
O1 C1 C2 119.02(12)
O1 C1 C6 122.99(12)
C6 C1 C2 117.99(12)
C1 C2 C31 118.90(13)
C3 C2 C1 119.72(13)
C3 C2 C31 121.16(13)
C2 C3 H3 118.5
C2 C3 C4 122.90(13)
C4 C3 H3 118.5
C3 C4 C32 121.00(13)
C5 C4 C3 117.28(13)
C5 C4 C32 121.72(13)
C4 C5 H5 119.0
C4 C5 C6 122.08(13)
C6 C5 H5 119.0
C1 C6 C7 120.46(12)
C5 C6 C1 119.99(12)
C5 C6 C7 119.52(13)
N1 C7 C6 119.90(12)
N1 C7 C8 121.26(12)
C6 C7 C8 118.79(12)
C9 C8 C7 119.25(13)
C13 C8 C7 120.83(13)
C13 C8 C9 119.80(14)
C8 C9 H9 120.1
C10 C9 C8 119.76(16)
C10 C9 H9 120.1
C9 C10 H10 119.9
C11 C10 C9 120.22(16)
C11 C10 H10 119.9
C10 C11 H11 119.9
C12 C11 C10 120.15(15)
C12 C11 H11 119.9
C11 C12 H12 120.0
C11 C12 C13 119.96(16)
C13 C12 H12 120.0
C8 C13 C12 120.10(15)
C8 C13 H13 120.0
C12 C13 H13 120.0
N1 C14 H14A 110.5
N1 C14 H14B 110.5
N1 C14 C15 106.35(11)
H14A C14 H14B 108.6
C15 C14 H14A 110.5
C15 C14 H14B 110.5
N2 C15 C14 111.27(11)
N2 C15 H15A 109.4
N2 C15 H15B 109.4
C14 C15 H15A 109.4
C14 C15 H15B 109.4
H15A C15 H15B 108.0
N2 C16 H16A 109.3
N2 C16 H16B 109.3
N2 C16 C17 111.45(11)
H16A C16 H16B 108.0
C17 C16 H16A 109.3
C17 C16 H16B 109.3
N3 C17 C16 109.09(11)
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 119.13(12)
N3 C18 C25 122.79(12)
C25 C18 C19 118.08(12)
C20 C19 C18 122.62(12)
C20 C19 C24 119.37(13)
C24 C19 C18 117.90(12)
C19 C20 H20 120.0
C19 C20 C21 120.00(14)
C21 C20 H20 120.0
C20 C21 H21 119.9
C22 C21 C20 120.17(14)
C22 C21 H21 119.9
C21 C22 H22 120.0
C23 C22 C21 120.09(14)
C23 C22 H22 120.0
C22 C23 H23 120.0
C22 C23 C24 120.07(14)
C24 C23 H23 120.0
C19 C24 H24 119.9
C23 C24 C19 120.22(14)
C23 C24 H24 119.9
C26 C25 C18 118.96(12)
C26 C25 C30 118.65(12)
C30 C25 C18 122.23(12)
C25 C26 H26 118.7
C27 C26 C25 122.67(13)
C27 C26 H26 118.7
C26 C27 C28 117.43(13)
C26 C27 C33 121.98(13)
C28 C27 C33 120.55(13)
C27 C28 H28 118.6
C29 C28 C27 122.70(13)
C29 C28 H28 118.6
C28 C29 C30 119.66(13)
C28 C29 C34 122.17(13)
C30 C29 C34 118.17(13)
O2 C30 C25 123.68(12)
O2 C30 C29 117.45(12)
C25 C30 C29 118.87(13)
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
C27 C33 H33A 109.5
C27 C33 H33B 109.5
C27 C33 H33C 109.5
H33A C33 H33B 109.5
H33A C33 H33C 109.5
H33B C33 H33C 109.5
C29 C34 H34A 109.5
C29 C34 H34B 109.5
C29 C34 H34C 109.5
H34A C34 H34B 109.5
H34A C34 H34C 109.5
H34B C34 H34C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 O1 1.9595(10)
Fe1 O2 1.8987(10)
Fe1 N1 2.1817(12)
Fe1 N2 2.1960(12)
Fe1 N3 2.2016(12)
Fe1 N4 2.0206(13)
O1 C1 1.3337(17)
O2 C30 1.3124(17)
N1 C7 1.2884(18)
N1 C14 1.4652(18)
N2 H2 1.0000
N2 C15 1.4797(18)
N2 C16 1.4796(18)
N3 C17 1.4794(18)
N3 C18 1.3016(19)
N4 N5 1.1975(18)
N5 N6 1.153(2)
C1 C2 1.4190(19)
C1 C6 1.416(2)
C2 C3 1.385(2)
C2 C31 1.493(2)
C3 H3 0.9500
C3 C4 1.400(2)
C4 C5 1.380(2)
C4 C32 1.507(2)
C5 H5 0.9500
C5 C6 1.4081(19)
C6 C7 1.4632(19)
C7 C8 1.5001(19)
C8 C9 1.393(2)
C8 C13 1.390(2)
C9 H9 0.9500
C9 C10 1.388(2)
C10 H10 0.9500
C10 C11 1.388(3)
C11 H11 0.9500
C11 C12 1.380(3)
C12 H12 0.9500
C12 C13 1.392(2)
C13 H13 0.9500
C14 H14A 0.9900
C14 H14B 0.9900
C14 C15 1.523(2)
C15 H15A 0.9900
C15 H15B 0.9900
C16 H16A 0.9900
C16 H16B 0.9900
C16 C17 1.516(2)
C17 H17A 0.9900
C17 H17B 0.9900
C18 C19 1.5057(19)
C18 C25 1.463(2)
C19 C20 1.389(2)
C19 C24 1.398(2)
C20 H20 0.9500
C20 C21 1.393(2)
C21 H21 0.9500
C21 C22 1.385(2)
C22 H22 0.9500
C22 C23 1.382(2)
C23 H23 0.9500
C23 C24 1.387(2)
C24 H24 0.9500
C25 C26 1.414(2)
C25 C30 1.4187(19)
C26 H26 0.9500
C26 C27 1.378(2)
C27 C28 1.403(2)
C27 C33 1.509(2)
C28 H28 0.9500
C28 C29 1.378(2)
C29 C30 1.421(2)
C29 C34 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 127.93(11)
Fe1 O1 C1 C6 -51.88(16)
Fe1 O2 C30 C25 3.3(2)
Fe1 O2 C30 C29 -176.59(10)
Fe1 N1 C7 C6 -1.63(19)
Fe1 N1 C7 C8 175.61(10)
Fe1 N1 C14 C15 -44.84(13)
Fe1 N2 C15 C14 -28.23(14)
Fe1 N2 C16 C17 52.28(13)
Fe1 N3 C17 C16 15.78(14)
Fe1 N3 C18 C19 158.75(9)
Fe1 N3 C18 C25 -20.88(18)
O1 Fe1 O2 C30 153.52(13)
O1 C1 C2 C3 -178.33(12)
O1 C1 C2 C31 -3.67(19)
O1 C1 C6 C5 178.99(12)
O1 C1 C6 C7 -3.0(2)
N1 Fe1 O2 C30 72.64(13)
N1 C7 C8 C9 -87.85(17)
N1 C7 C8 C13 88.23(18)
N1 C14 C15 N2 47.01(15)
N2 Fe1 O2 C30 -10.1(2)
N2 C16 C17 N3 -45.87(16)
N3 Fe1 O2 C30 -12.72(13)
N3 C18 C19 C20 84.85(17)
N3 C18 C19 C24 -91.37(16)
N3 C18 C25 C26 -170.46(13)
N3 C18 C25 C30 4.9(2)
N4 Fe1 O2 C30 -111.15(13)
C1 C2 C3 C4 -0.4(2)
C1 C6 C7 N1 29.8(2)
C1 C6 C7 C8 -147.49(13)
C2 C1 C6 C5 -0.82(19)
C2 C1 C6 C7 177.20(12)
C2 C3 C4 C5 -1.4(2)
C2 C3 C4 C32 178.26(13)
C3 C4 C5 C6 2.1(2)
C4 C5 C6 C1 -1.0(2)
C4 C5 C6 C7 -179.03(13)
C5 C6 C7 N1 -152.15(13)
C5 C6 C7 C8 30.54(19)
C6 C1 C2 C3 1.5(2)
C6 C1 C2 C31 176.15(13)
C6 C7 C8 C9 89.42(16)
C6 C7 C8 C13 -94.49(16)
C7 N1 C14 C15 125.39(14)
C7 C8 C9 C10 175.09(13)
C7 C8 C13 C12 -175.20(13)
C8 C9 C10 C11 0.1(2)
C9 C8 C13 C12 0.9(2)
C9 C10 C11 C12 1.1(2)
C10 C11 C12 C13 -1.2(2)
C11 C12 C13 C8 0.3(2)
C13 C8 C9 C10 -1.0(2)
C14 N1 C7 C6 -170.66(13)
C14 N1 C7 C8 6.6(2)
C15 N2 C16 C17 -72.00(15)
C16 N2 C15 C14 91.73(14)
C17 N3 C18 C19 -7.93(18)
C17 N3 C18 C25 172.44(12)
C18 N3 C17 C16 -175.81(12)
C18 C19 C20 C21 -173.33(13)
C18 C19 C24 C23 174.48(13)
C18 C25 C26 C27 174.25(13)
C18 C25 C30 O2 5.5(2)
C18 C25 C30 C29 -174.58(12)
C19 C18 C25 C26 9.91(18)
C19 C18 C25 C30 -174.73(12)
C19 C20 C21 C22 -1.1(2)
C20 C19 C24 C23 -1.9(2)
C20 C21 C22 C23 -1.6(2)
C21 C22 C23 C24 2.6(2)
C22 C23 C24 C19 -0.8(2)
C24 C19 C20 C21 2.8(2)
C25 C18 C19 C20 -95.50(16)
C25 C18 C19 C24 88.28(16)
C25 C26 C27 C28 0.8(2)
C25 C26 C27 C33 -176.92(14)
C26 C25 C30 O2 -179.08(12)
C26 C25 C30 C29 0.80(19)
C26 C27 C28 C29 0.2(2)
C27 C28 C29 C30 -0.6(2)
C27 C28 C29 C34 179.65(14)
C28 C29 C30 O2 179.98(12)
C28 C29 C30 C25 0.1(2)
C30 C25 C26 C27 -1.3(2)
C31 C2 C3 C4 -174.94(13)
C32 C4 C5 C6 -177.57(13)
C33 C27 C28 C29 177.92(14)
C34 C29 C30 O2 -0.25(19)
C34 C29 C30 C25 179.86(13)