# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mil462_corr
_database_code_depnum_ccdc_archive 'CCDC 2085467'
loop_
_audit_author_name
_audit_author_address
'Daut Islamov'
;KFU
Russia
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 Fe N2 O P'
_chemical_formula_sum            'C24 H33 Fe N2 O P'
_chemical_formula_weight         452.34
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.43980(10)
_cell_length_b                   11.36250(10)
_cell_length_c                   19.06660(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.0260(10)
_cell_angle_gamma                90
_cell_volume                     2258.57(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44456
_cell_measurement_temperature    99.9(10)
_cell_measurement_theta_max      75.7730
_cell_measurement_theta_min      2.3010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.147
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0714
0 -1 0 0.1412
1 1 -1 0.1268
1 2 -2 0.1596
2 1 0 0.1236
0 0 1 0.0136
0 0 -1 0.0387
2 -1 0 0.1892

_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65402
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.718
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  55.00   0.50    0.10    --   52.00  77.00  72.98   52
  2  ω     33.00  59.00   0.50    0.10    --   56.00  77.00 111.73   52
  3  ω     96.00 128.00   0.50    0.10    --   56.00  77.00 111.73   64
  4  ω     84.00 125.00   0.50    0.10    --   52.00  77.00  72.98   82
  5  ω     45.00  74.00   0.50    0.10    --   68.00  77.00  46.57   58
  6  ω     42.00  68.00   0.50    0.10    --   64.00  77.00  14.66   52
  7  ω     45.00  71.00   0.50    0.10    --   68.00  77.00  82.88   52
  8  ω    103.00 129.00   0.50    0.10    --   68.00  77.00  46.57   52
  9  ω    115.00 140.00   0.50    0.10    --   68.00  75.00 -24.97   50
 10  ω     37.00  86.00   0.50    0.10    --   60.00  77.00 -31.11   98
 11  ω     46.00  72.00   0.50    0.10    --   68.00  77.00 -58.84   52
 12  ω     46.00  73.00   0.50    0.10    --   68.00  75.00 -81.45   54
 13  ω     46.00  72.00   0.50    0.10    --   68.00  75.00 -24.97   52
 14  ω     34.00  64.00   0.50    0.10    --   56.00  75.00 -93.22   60
 15  ω     69.00  95.00   0.50    0.10    --   56.00  75.00 -93.22   52
 16  ω     33.00  81.00   0.50    0.10    --   56.00  77.00-177.51   96
 17  ω     42.00  67.00   0.50    0.10    --   64.00  75.00-147.53   50
 18  ω     46.00  77.00   0.50    0.10    --   64.00  71.00-128.74   62
 19  ω     52.00  78.00   0.50    0.10    --   72.00  70.00  23.26   52
 20  ω     39.00  75.00   0.50    0.10    --   60.00  72.00  15.14   72
 21  ω     45.00  97.00   0.50    0.10    --   47.45  37.00  30.00  104
 22  ω     44.00  72.00   0.50    0.10    --   64.00  73.00 146.14   56
 23  ω     91.00 135.00   0.50    0.10    --   64.00  73.00 146.14   88
 24  ω    -61.00 -36.00   0.50    0.20    -- -105.86  61.00  60.00   50
 25  ω    -76.00 -35.00   0.50    0.20    -- -105.86 105.00 115.00   82
 26  ω   -122.00 -83.00   0.50    0.20    -- -105.86 140.00 167.13   78
 27  ω   -106.00 -80.00   0.50    0.20    -- -105.86 105.00 115.00   52
 28  ω   -111.00 -71.00   0.50    0.20    -- -105.86 125.00  60.00   80
 29  ω    -70.00 -34.00   0.50    0.20    -- -105.86  61.00 -90.00   72
 30  ω    -83.00 -19.00   0.50    0.10    --  -47.45 105.00 115.00  128
 31  ω    -41.00 -15.00   0.50    0.10    --    8.00 129.00 112.67   52
 32  ω     -9.00  16.00   0.50    0.10    --   24.00 101.00 125.99   50
 33  ω      6.00  31.00   0.50    0.10    --   36.00  93.00 138.02   50
 34  ω     17.00  42.00   0.50    0.10    --   44.00  87.00 178.04   50
 35  ω     17.00  42.00   0.50    0.10    --   44.00  86.00  16.23   50
 36  ω    -27.00  -2.00   0.50    0.10    --   12.00 109.00 -64.29   50
 37  ω     -5.00  26.00   0.50    0.10    --   24.00  97.00-100.74   62
 38  ω     12.00  37.00   0.50    0.10    --   40.00  88.00-114.32   50
 39  ω     17.00  42.00   0.50    0.10    --   44.00  86.00 -14.38   50
 40  ω    125.00 151.00   0.50    0.20    --  105.86 105.00 115.00   52
 41  ω     71.00  96.00   0.50    0.20    --  105.86 -77.00-150.00   50
 42  ω     35.00  60.00   0.50    0.20    --  105.86 -77.00-150.00   50
 43  ω    -23.00  61.00   0.50    0.10    --   47.45 -57.00  60.00  168
 44  ω     33.00 100.00   0.50    0.20    --  105.86 -77.00  90.00  134
 45  ω     34.00 105.00   0.50    0.20    --  105.86 -77.00   0.00  142
 46  ω     35.00  60.00   0.50    0.20    --  105.86 -94.00 -30.00   50
 47  ω     59.00 106.00   0.50    0.20    --  105.86-105.00  14.00   94
 48  ω     36.00  98.00   0.50    0.20    --  105.86 -94.00 -60.00  124
 49  ω     36.00 104.00   0.50    0.20    --  105.86 -94.00-120.00  136
 50  ω     35.00 105.00   0.50    0.20    --  105.86-125.00-150.00  140
 51  ω     70.00 103.00   0.50    0.20    --  105.86 -94.00 -30.00   66
 52  ω     12.00  57.00   0.50    0.10    --   47.45-105.00  14.00   90
 53  ω    -92.00 -67.00   0.50    0.20    --  -84.00 -62.00 -73.90   50
 54  ω   -125.00 -81.00   0.50    0.20    -- -104.00 -79.00 -67.73   88
 55  ω   -162.00-111.00   0.50    0.20    --  -92.00 -77.00 -62.81  102
 56  ω   -177.00-152.00   0.50    0.20    -- -104.00 -79.00 -67.73   50
 57  ω   -168.00 -74.00   0.50    0.20    --  -96.00 -77.00 -45.40  188
 58  ω   -160.00 -73.00   0.50    0.20    --  -96.00 -77.00-104.96  174
 59  ω   -168.00 -73.00   0.50    0.20    --  -96.00 -77.00-125.17  190
 60  ω    -91.00 -65.00   0.50    0.20    --  -88.00 -77.00 -91.01   52
 61  ω   -101.00 -69.00   0.50    0.20    --  -92.00 -77.00 -62.81   64
 62  ω    -79.00 -53.00   0.50    0.10    --  -76.00 -76.00 -93.43   52
 63  ω   -148.00 -73.00   0.50    0.20    --  -96.00 -76.00  19.05  150
 64  ω   -162.00-136.00   0.50    0.20    --  -96.00 -76.00  77.73   52
 65  ω   -176.00 -83.00   0.50    0.20    -- -105.86 -76.00 136.66  186
 66  ω   -101.00 -70.00   0.50    0.20    --  -92.00 -74.00 177.90   62
 67  ω    -99.00 -69.00   0.50    0.20    --  -92.00 -76.00 146.23   60
 68  ω   -130.00-105.00   0.50    0.20    --  -92.00 -76.00 146.23   50
 69  ω   -163.00-106.00   0.50    0.20    --  -92.00 -74.00 177.90  114
 70  ω    -84.00 -58.00   0.50    0.20    --  -80.00 -74.00 149.28   52
 71  ω    -80.00 -54.00   0.50    0.10    --  -76.00 -74.00 100.39   52
 72  ω   -100.00 -74.00   0.50    0.20    --  -96.00 -76.00  77.73   52
 73  ω    -68.00 -38.00   0.50    0.10    --  -60.00 -74.00  18.43   60
 74  ω   -113.00 -71.00   0.50    0.20    --  -92.00 -73.00 157.27   84
 75  ω   -165.00 -70.00   0.50    0.20    --  -92.00 -75.00  37.09  190
 76  ω    -85.00 -59.00   0.50    0.20    --  -80.00 -73.00  39.21   52
 77  ω    -93.00 -60.00   0.50    0.20    --  -80.00 -73.00 175.26   66
 78  ω   -154.00-128.00   0.50    0.20    --  -92.00 -73.00 157.27   52
 79  ω   -108.00 -66.00   0.50    0.20    --  -88.00 -74.00 -10.02   84
 80  ω    -86.00 -60.00   0.50    0.20    --  -80.00 -73.00  93.72   52
 81  ω   -145.00-114.00   0.50    0.20    --  -92.00 -73.00-100.84   62
 82  ω    -83.00 -58.00   0.50    0.20    --  -80.00 -74.00-155.04   50
 83  ω    -78.00 -46.00   0.50    0.10    --  -68.00 -74.00-140.40   64
 84  ω    -98.00 -72.00   0.50    0.20    --  -92.00 -73.00-100.84   52
 85  ω    -85.00 -59.00   0.50    0.20    --  -80.00 -73.00 -42.04   52
 86  ω    -99.00 -67.00   0.50    0.20    --  -88.00 -73.00 -22.22   64
 87  ω   -140.00-115.00   0.50    0.20    --  -88.00 -73.00 -22.22   50
 88  ω   -149.00-123.00   0.50    0.20    --  -80.00 -70.00-144.87   52
 89  ω    -85.00 -59.00   0.50    0.20    --  -80.00 -72.00  77.45   52
 90  ω    -73.00 -48.00   0.50    0.10    --  -68.00 -71.00 115.92   50
 91  ω    -76.00 -51.00   0.50    0.10    --  -72.00 -72.00 158.84   50
 92  ω   -161.00 -67.00   0.50    0.20    --  -88.00 -72.00 125.81  188
 93  ω   -164.00 -73.00   0.50    0.20    --  -92.00 -70.00  48.31  182
 94  ω   -163.00 -79.00   0.50    0.20    --  -96.00 -67.00 -32.42  168
 95  ω    -91.00 -60.00   0.50    0.20    --  -80.00 -70.00-144.87   62
 96  ω   -167.00 -77.00   0.50    0.20    --  -96.00 -67.00-171.45  180
 97  ω   -146.00-120.00   0.50    0.20    --  -96.00 -68.00-148.78   52
 98  ω   -117.00 -77.00   0.50    0.20    --  -96.00 -68.00-148.78   80
 99  ω   -142.00 -78.00   0.50    0.20    --  -96.00 -65.00  74.65  128
100  ω    -94.00 -66.00   0.50    0.20    --  -84.00 -65.00 100.21   56
101  ω   -103.00 -78.00   0.50    0.20    --  -96.00 -64.00 100.04   50
102  ω   -164.00 -80.00   0.50    0.20    --  -96.00 -64.00  86.12  168
103  ω   -157.00-131.00   0.50    0.20    --  -96.00 -64.00 100.04   52
104  ω   -135.00 -98.00   0.50    0.20    -- -105.86-105.00  14.00   74
105  ω    -41.00 -14.00   0.50    0.10    --  -40.00 -83.00 -81.86   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                8740
_reflns_number_total             9084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.006(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.051
_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/[σ²(Fo²)+(0.0598P)²+1.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C22B, C23B, C22C, C23C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C22C)=Sof(H22C)=Sof(H22D)=Sof(C23C)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C22B)=Sof(H22A)=Sof(H22B)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C16A(H16A), C16B(H16B)
4.b Secondary CH2 refined with riding coordinates:
 C20A(H20C,H20D), C20B(H20A,H20B), C22A(H22E,H22F), C22B(H22A,H22B), C22C(H22C,
 H22D)
4.c Aromatic/amide H refined with riding coordinates:
 C29A(H29A), C11A(H11A), C8A(H8A), C25A(H25A), C9B(H9B), C29B(H29B), C9A(H9A),
 C28A(H28A), C26A(H26A), C10A(H10A), C12A(H12A), C11B(H11B), C10B(H10B),
 C8B(H8B), C14A(H14A), C15A(H15A), C12B(H12B), C14B(H14B), C13A(H13A),
 C27A(H27A), C15B(H15B), C28B(H28B), C13B(H13B), C25B(H25B), C27B(H27B),
 C26B(H26B)
4.d Idealised Me refined as rotating group:
 C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C17B(H17A,H17B,H17C), C19A(H19D,
 H19E,H19F), C23A(H23G,H23H,H23I), C19B(H19A,H19B,H19C), C21A(H21D,H21E,H21F),
 C21B(H21A,H21B,H21C), C23B(H23A,H23B,H23C), C18B(H18A,H18B,H18C), C23C(H23D,
 H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.98972(5) 0.32116(5) 0.60510(3) 0.01336(13) Uani 1 1 d . . . . .
Fe1B Fe 0.47598(6) 0.68673(5) 0.13193(3) 0.01700(14) Uani 1 1 d . . . . .
P2A P 0.71754(8) 0.48800(7) 0.55974(5) 0.01356(18) Uani 1 1 d . . . . .
P2B P 0.30979(9) 0.57277(9) -0.01147(5) 0.0187(2) Uani 1 1 d . . . . .
O3A O 0.7931(2) 0.5889(2) 0.53475(14) 0.0165(5) Uani 1 1 d . . . . .
O3B O 0.3738(3) 0.4574(2) -0.00029(15) 0.0251(6) Uani 1 1 d . . . . .
N5A N 0.7886(3) 0.3845(3) 0.40295(16) 0.0174(6) Uani 1 1 d . . . . .
N4A N 0.6565(3) 0.5008(3) 0.63823(17) 0.0181(6) Uani 1 1 d . . . . .
N4B N 0.3682(4) 0.6481(3) -0.07693(18) 0.0242(7) Uani 1 1 d . . . . .
C29A C 0.5445(4) 0.5424(3) 0.4508(2) 0.0196(8) Uani 1 1 d . . . . .
H29A H 0.593325 0.612590 0.447717 0.024 Uiso 1 1 calc R U . . .
N5B N 0.0891(4) 0.5289(4) 0.1382(2) 0.0387(10) Uani 1 1 d . . . . .
C24A C 0.5784(3) 0.4590(3) 0.5018(2) 0.0154(7) Uani 1 1 d . . . . .
C7A C 0.8892(3) 0.3121(3) 0.51063(18) 0.0138(7) Uani 1 1 d . . . . .
C6A C 0.8070(3) 0.3531(3) 0.56435(19) 0.0131(7) Uani 1 1 d . . . . .
C11A C 1.0743(4) 0.4745(3) 0.6417(2) 0.0215(8) Uani 1 1 d . . . . .
H11A H 1.035900 0.550380 0.641095 0.026 Uiso 1 1 calc R U . . .
C8A C 0.9350(3) 0.1980(3) 0.53121(19) 0.0159(7) Uani 1 1 d . . . . .
H8A H 0.990082 0.149818 0.505380 0.019 Uiso 1 1 calc R U . . .
C25A C 0.5066(4) 0.3556(3) 0.5057(2) 0.0184(8) Uani 1 1 d . . . . .
H25A H 0.529461 0.298262 0.540369 0.022 Uiso 1 1 calc R U . . .
C9B C 0.3590(4) 0.8301(4) 0.1347(2) 0.0210(8) Uani 1 1 d . . . . .
H9B H 0.382551 0.906927 0.150266 0.025 Uiso 1 1 calc R U . . .
C29B C 0.0500(4) 0.6393(4) -0.0122(2) 0.0287(9) Uani 1 1 d . . . . .
H29B H 0.077528 0.706285 0.014270 0.034 Uiso 1 1 calc R U . . .
C9A C 0.8845(4) 0.1686(3) 0.5967(2) 0.0171(7) Uani 1 1 d . . . . .
H9A H 0.900338 0.097876 0.622317 0.020 Uiso 1 1 calc R U . . .
C28A C 0.4391(4) 0.5233(4) 0.4043(2) 0.0231(8) Uani 1 1 d . . . . .
H28A H 0.415957 0.580624 0.369665 0.028 Uiso 1 1 calc R U . . .
C26A C 0.4017(4) 0.3363(4) 0.4590(2) 0.0207(8) Uani 1 1 d . . . . .
H26A H 0.353266 0.265786 0.461638 0.025 Uiso 1 1 calc R U . . .
C17A C 1.0221(4) 0.3236(4) 0.4042(2) 0.0203(7) Uani 1 1 d . . . . .
H17D H 1.000488 0.242528 0.390742 0.030 Uiso 1 1 calc R U . . .
H17E H 1.100670 0.323991 0.434718 0.030 Uiso 1 1 calc R U . . .
H17F H 1.035504 0.370257 0.362017 0.030 Uiso 1 1 calc R U . . .
C6B C 0.3198(4) 0.6672(3) 0.06414(19) 0.0163(7) Uani 1 1 d . . . . .
C10A C 0.8059(3) 0.2636(3) 0.6172(2) 0.0157(7) Uani 1 1 d . . . . .
H10A H 0.760336 0.267042 0.658958 0.019 Uiso 1 1 calc R U . . .
C18A C 0.7899(4) 0.4683(4) 0.3461(2) 0.0277(9) Uani 1 1 d . . . . .
H18D H 0.822321 0.544021 0.364049 0.041 Uiso 1 1 calc R U . . .
H18E H 0.702547 0.478481 0.325509 0.041 Uiso 1 1 calc R U . . .
H18F H 0.845573 0.439231 0.310099 0.041 Uiso 1 1 calc R U . . .
C12A C 1.1450(4) 0.4250(4) 0.5873(2) 0.0226(8) Uani 1 1 d . . . . .
H12A H 1.162787 0.462171 0.544300 0.027 Uiso 1 1 calc R U . . .
C16A C 0.9123(3) 0.3769(3) 0.44363(18) 0.0141(7) Uani 1 1 d . . . . .
H16A H 0.938091 0.458995 0.456892 0.017 Uiso 1 1 calc R U . . .
C11B C 0.6520(4) 0.7471(4) 0.1681(2) 0.0278(9) Uani 1 1 d . . . . .
H11B H 0.672054 0.824809 0.183445 0.033 Uiso 1 1 calc R U . . .
C10B C 0.3642(4) 0.7871(3) 0.0650(2) 0.0194(8) Uani 1 1 d . . . . .
H10B H 0.392207 0.829853 0.025831 0.023 Uiso 1 1 calc R U . . .
C8B C 0.3122(4) 0.7383(4) 0.1773(2) 0.0209(8) Uani 1 1 d . . . . .
H8B H 0.299589 0.743564 0.226150 0.025 Uiso 1 1 calc R U . . .
C7B C 0.2873(4) 0.6371(3) 0.1345(2) 0.0186(8) Uani 1 1 d . . . . .
C20A C 0.5260(4) 0.5440(4) 0.6481(2) 0.0243(9) Uani 1 1 d . . . . .
H20C H 0.481482 0.556499 0.601544 0.029 Uiso 1 1 calc R U . . .
H20D H 0.531132 0.620932 0.672496 0.029 Uiso 1 1 calc R U . . .
C20B C 0.2965(5) 0.7454(4) -0.1107(3) 0.0355(11) Uani 1 1 d . . . . .
H20A H 0.352635 0.815517 -0.111248 0.043 Uiso 1 1 calc R U . . .
H20B H 0.222725 0.764851 -0.082259 0.043 Uiso 1 1 calc R U . . .
C16B C 0.2277(4) 0.5224(4) 0.1560(2) 0.0258(9) Uani 1 1 d . . . . .
H16B H 0.263026 0.459503 0.125868 0.031 Uiso 1 1 calc R U . . .
C14A C 1.1392(4) 0.2890(3) 0.6766(2) 0.0208(8) Uani 1 1 d . . . . .
H14A H 1.152252 0.219298 0.703553 0.025 Uiso 1 1 calc R U . . .
C15A C 1.0707(4) 0.3906(4) 0.6974(2) 0.0221(8) Uani 1 1 d . . . . .
H15A H 1.030145 0.400642 0.740417 0.026 Uiso 1 1 calc R U . . .
C12B C 0.6569(4) 0.7043(4) 0.0981(2) 0.0284(9) Uani 1 1 d . . . . .
H12B H 0.679982 0.748760 0.058513 0.034 Uiso 1 1 calc R U . . .
C14B C 0.5930(4) 0.5526(4) 0.1675(3) 0.0293(10) Uani 1 1 d . . . . .
H14B H 0.565882 0.477315 0.182464 0.035 Uiso 1 1 calc R U . . .
C13A C 1.1847(3) 0.3094(4) 0.6087(2) 0.0217(8) Uani 1 1 d . . . . .
H13A H 1.232805 0.255875 0.582323 0.026 Uiso 1 1 calc R U . . .
C17B C 0.2626(5) 0.4885(4) 0.2323(2) 0.0320(10) Uani 1 1 d . . . . .
H17A H 0.237338 0.551997 0.263535 0.048 Uiso 1 1 calc R U . . .
H17B H 0.355374 0.475745 0.238405 0.048 Uiso 1 1 calc R U . . .
H17C H 0.217452 0.416025 0.243967 0.048 Uiso 1 1 calc R U . . .
C24B C 0.1396(4) 0.5581(4) -0.0336(2) 0.0223(8) Uani 1 1 d . . . . .
C27A C 0.3679(4) 0.4209(4) 0.4085(2) 0.0228(8) Uani 1 1 d . . . . .
H27A H 0.295922 0.408303 0.376776 0.027 Uiso 1 1 calc R U . . .
C15B C 0.6121(4) 0.6535(4) 0.2107(2) 0.0290(10) Uani 1 1 d . . . . .
H15B H 0.600119 0.657411 0.259655 0.035 Uiso 1 1 calc R U . . .
C22A C 0.7465(4) 0.5174(4) 0.6999(2) 0.0220(8) Uani 1 1 d . . . . .
H22E H 0.826598 0.473964 0.691887 0.026 Uiso 1 1 calc R U . . .
H22F H 0.708295 0.482304 0.741521 0.026 Uiso 1 1 calc R U . . .
C28B C -0.0796(5) 0.6228(5) -0.0294(3) 0.0371(11) Uani 1 1 d . . . . .
H28B H -0.140512 0.678490 -0.014686 0.045 Uiso 1 1 calc R U . . .
C13B C 0.6214(4) 0.5839(4) 0.0978(2) 0.0287(9) Uani 1 1 d . . . . .
H13B H 0.617384 0.533207 0.058150 0.034 Uiso 1 1 calc R U . . .
C25B C 0.0978(5) 0.4602(4) -0.0731(3) 0.0329(10) Uani 1 1 d . . . . .
H25B H 0.158435 0.404567 -0.088253 0.039 Uiso 1 1 calc R U . . .
C19A C 0.7345(4) 0.2720(4) 0.3806(2) 0.0264(9) Uani 1 1 d . . . . .
H19D H 0.648929 0.284329 0.358170 0.040 Uiso 1 1 calc R U . . .
H19E H 0.728054 0.220578 0.421529 0.040 Uiso 1 1 calc R U . . .
H19F H 0.790065 0.235175 0.347035 0.040 Uiso 1 1 calc R U . . .
C27B C -0.1202(5) 0.5254(5) -0.0680(3) 0.0409(12) Uani 1 1 d . . . . .
H27B H -0.209104 0.513937 -0.079241 0.049 Uiso 1 1 calc R U . . .
C23A C 0.7799(5) 0.6455(4) 0.7160(3) 0.0326(10) Uani 1 1 d . . . . .
H23G H 0.814189 0.682225 0.674470 0.049 Uiso 1 1 calc R U . . .
H23H H 0.844470 0.648973 0.755208 0.049 Uiso 1 1 calc R U . . .
H23I H 0.702600 0.687592 0.728793 0.049 Uiso 1 1 calc R U . . .
C26B C -0.0317(5) 0.4442(4) -0.0903(3) 0.0394(12) Uani 1 1 d . . . . .
H26B H -0.059809 0.377795 -0.117181 0.047 Uiso 1 1 calc R U . . .
C19B C 0.0168(5) 0.6013(6) 0.1855(3) 0.0494(14) Uani 1 1 d . . . . .
H19A H 0.012462 0.561306 0.230852 0.074 Uiso 1 1 calc R U . . .
H19B H -0.070224 0.613655 0.164999 0.074 Uiso 1 1 calc R U . . .
H19C H 0.059626 0.677468 0.192370 0.074 Uiso 1 1 calc R U . . .
C21A C 0.4489(4) 0.4604(5) 0.6899(2) 0.0366(11) Uani 1 1 d . . . . .
H21D H 0.440292 0.385121 0.664946 0.055 Uiso 1 1 calc R U . . .
H21E H 0.363597 0.493696 0.695891 0.055 Uiso 1 1 calc R U . . .
H21F H 0.492485 0.447671 0.736031 0.055 Uiso 1 1 calc R U . . .
C22B C 0.4884(6) 0.6145(7) -0.1058(4) 0.0247(18) Uani 0.744(19) 1 d . . P A 1
H22A H 0.470811 0.579521 -0.152881 0.030 Uiso 0.744(19) 1 calc R U P A 1
H22B H 0.530417 0.553617 -0.075359 0.030 Uiso 0.744(19) 1 calc R U P A 1
C21B C 0.2475(7) 0.7190(7) -0.1847(3) 0.0618(19) Uani 1 1 d . . . . .
H21A H 0.319474 0.697139 -0.212992 0.093 Uiso 1 1 calc R U . . .
H21B H 0.204947 0.788989 -0.205015 0.093 Uiso 1 1 calc R U . . .
H21C H 0.186053 0.653827 -0.184342 0.093 Uiso 1 1 calc R U . . .
C23B C 0.5791(7) 0.7182(7) -0.1119(5) 0.035(2) Uani 0.744(19) 1 d . . P A 1
H23A H 0.546292 0.770793 -0.149433 0.052 Uiso 0.744(19) 1 calc R U P A 1
H23B H 0.664256 0.689457 -0.122889 0.052 Uiso 0.744(19) 1 calc R U P A 1
H23C H 0.585271 0.761300 -0.067321 0.052 Uiso 0.744(19) 1 calc R U P A 1
C18B C 0.0297(7) 0.4149(7) 0.1272(4) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.075971 0.370871 0.092286 0.103 Uiso 1 1 calc R U . . .
H18B H -0.059800 0.425395 0.110225 0.103 Uiso 1 1 calc R U . . .
H18C H 0.032776 0.371293 0.171579 0.103 Uiso 1 1 calc R U . . .
C22C C 0.517(2) 0.665(2) -0.0758(13) 0.036(6) Uani 0.256(19) 1 d . . P A 2
H22C H 0.540181 0.736081 -0.048095 0.043 Uiso 0.256(19) 1 calc R U P A 2
H22D H 0.558485 0.596547 -0.051718 0.043 Uiso 0.256(19) 1 calc R U P A 2
C23C C 0.569(2) 0.677(2) -0.1481(14) 0.041(6) Uani 0.256(19) 1 d . . P A 2
H23D H 0.543142 0.607846 -0.176536 0.062 Uiso 0.256(19) 1 calc R U P A 2
H23E H 0.662300 0.681934 -0.143926 0.062 Uiso 0.256(19) 1 calc R U P A 2
H23F H 0.533544 0.748052 -0.170801 0.062 Uiso 0.256(19) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C7A 2.039(3) . ?
Fe1A C6A 2.054(3) . ?
Fe1A C11A 2.058(4) . ?
Fe1A C8A 2.046(4) . ?
Fe1A C9A 2.054(4) . ?
Fe1A C10A 2.052(4) . ?
Fe1A C12A 2.047(4) . ?
Fe1A C14A 2.050(4) . ?
Fe1A C15A 2.068(4) . ?
Fe1A C13A 2.037(4) . ?
Fe1B C9B 2.039(4) . ?
Fe1B C6B 2.039(4) . ?
Fe1B C11B 2.047(4) . ?
Fe1B C10B 2.033(4) . ?
Fe1B C8B 2.042(4) . ?
Fe1B C7B 2.052(4) . ?
Fe1B C12B 2.038(4) . ?
Fe1B C14B 2.046(4) . ?
Fe1B C15B 2.047(4) . ?
Fe1B C13B 2.049(4) . ?
P2A O3A 1.484(3) . ?
P2A N4A 1.664(3) . ?
P2A C24A 1.809(4) . ?
P2A C6A 1.794(4) . ?
P2B O3B 1.482(3) . ?
P2B N4B 1.656(4) . ?
P2B C6B 1.795(4) . ?
P2B C24B 1.812(4) . ?
N5A C18A 1.443(5) . ?
N5A C16A 1.474(5) . ?
N5A C19A 1.452(5) . ?
N4A C20A 1.470(5) . ?
N4A C22A 1.478(5) . ?
N4B C20B 1.465(5) . ?
N4B C22B 1.448(7) . ?
N4B C22C 1.56(2) . ?
C29A H29A 0.9500 . ?
C29A C24A 1.389(5) . ?
C29A C28A 1.394(6) . ?
N5B C16B 1.471(6) . ?
N5B C19B 1.460(8) . ?
N5B C18B 1.446(7) . ?
C24A C25A 1.397(5) . ?
C7A C6A 1.448(5) . ?
C7A C8A 1.430(5) . ?
C7A C16A 1.505(5) . ?
C6A C10A 1.432(5) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.419(6) . ?
C11A C15A 1.430(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.421(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.391(5) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.420(5) . ?
C9B C8B 1.424(6) . ?
C29B H29B 0.9500 . ?
C29B C24B 1.390(6) . ?
C29B C28B 1.388(7) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.423(5) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.385(6) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.393(6) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C16A 1.528(5) . ?
C6B C10B 1.439(5) . ?
C6B C7B 1.442(5) . ?
C10A H10A 0.9500 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C12A H12A 0.9500 . ?
C12A C13A 1.431(6) . ?
C16A H16A 1.0000 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.423(7) . ?
C11B C15B 1.415(6) . ?
C10B H10B 0.9500 . ?
C8B H8B 0.9500 . ?
C8B C7B 1.425(5) . ?
C7B C16B 1.511(6) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.501(6) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C21B 1.506(8) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.530(6) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.425(6) . ?
C14A C13A 1.420(6) . ?
C15A H15A 0.9500 . ?
C12B H12B 0.9500 . ?
C12B C13B 1.417(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.419(6) . ?
C14B C13B 1.421(7) . ?
C13A H13A 0.9500 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C24B C25B 1.401(6) . ?
C27A H27A 0.9500 . ?
C15B H15B 0.9500 . ?
C22A H22E 0.9900 . ?
C22A H22F 0.9900 . ?
C22A C23A 1.524(6) . ?
C28B H28B 0.9500 . ?
C28B C27B 1.383(7) . ?
C13B H13B 0.9500 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.386(7) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C27B H27B 0.9500 . ?
C27B C26B 1.388(8) . ?
C23A H23G 0.9800 . ?
C23A H23H 0.9800 . ?
C23A H23I 0.9800 . ?
C26B H26B 0.9500 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22B H22A 0.9900 . ?
C22B H22B 0.9900 . ?
C22B C23B 1.521(11) . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C22C H22C 0.9900 . ?
C22C H22D 0.9900 . ?
C22C C23C 1.51(3) . ?
C23C H23D 0.9800 . ?
C23C H23E 0.9800 . ?
C23C H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7A Fe1A C6A 41.43(14) . . ?
C7A Fe1A C11A 122.24(15) . . ?
C7A Fe1A C8A 40.97(14) . . ?
C7A Fe1A C9A 68.91(14) . . ?
C7A Fe1A C10A 69.04(14) . . ?
C7A Fe1A C12A 104.95(16) . . ?
C7A Fe1A C14A 156.43(15) . . ?
C7A Fe1A C15A 159.94(15) . . ?
C6A Fe1A C11A 110.58(15) . . ?
C6A Fe1A C9A 68.73(14) . . ?
C6A Fe1A C15A 125.77(15) . . ?
C11A Fe1A C15A 40.55(16) . . ?
C8A Fe1A C6A 68.92(14) . . ?
C8A Fe1A C11A 155.72(16) . . ?
C8A Fe1A C9A 40.55(15) . . ?
C8A Fe1A C10A 68.30(15) . . ?
C8A Fe1A C12A 118.37(17) . . ?
C8A Fe1A C14A 120.73(15) . . ?
C8A Fe1A C15A 159.02(15) . . ?
C9A Fe1A C11A 163.52(16) . . ?
C9A Fe1A C15A 125.54(16) . . ?
C10A Fe1A C6A 40.82(14) . . ?
C10A Fe1A C11A 128.23(16) . . ?
C10A Fe1A C9A 40.54(15) . . ?
C10A Fe1A C15A 111.66(16) . . ?
C12A Fe1A C6A 124.27(15) . . ?
C12A Fe1A C11A 40.45(17) . . ?
C12A Fe1A C9A 153.94(16) . . ?
C12A Fe1A C10A 162.84(15) . . ?
C12A Fe1A C14A 68.36(16) . . ?
C12A Fe1A C15A 68.23(17) . . ?
C14A Fe1A C6A 160.46(16) . . ?
C14A Fe1A C11A 68.17(15) . . ?
C14A Fe1A C9A 106.65(15) . . ?
C14A Fe1A C10A 123.52(16) . . ?
C14A Fe1A C15A 40.49(15) . . ?
C13A Fe1A C7A 119.56(15) . . ?
C13A Fe1A C6A 158.57(15) . . ?
C13A Fe1A C11A 68.56(17) . . ?
C13A Fe1A C8A 102.75(16) . . ?
C13A Fe1A C9A 118.46(16) . . ?
C13A Fe1A C10A 156.04(16) . . ?
C13A Fe1A C12A 41.01(16) . . ?
C13A Fe1A C14A 40.67(16) . . ?
C13A Fe1A C15A 68.48(16) . . ?
C9B Fe1B C6B 69.10(15) . . ?
C9B Fe1B C11B 104.60(17) . . ?
C9B Fe1B C8B 40.84(16) . . ?
C9B Fe1B C7B 69.00(16) . . ?
C9B Fe1B C14B 159.19(17) . . ?
C9B Fe1B C15B 121.48(17) . . ?
C9B Fe1B C13B 156.79(18) . . ?
C6B Fe1B C11B 157.50(17) . . ?
C6B Fe1B C8B 68.90(15) . . ?
C6B Fe1B C7B 41.27(15) . . ?
C6B Fe1B C14B 124.90(17) . . ?
C6B Fe1B C15B 161.05(17) . . ?
C6B Fe1B C13B 108.54(17) . . ?
C11B Fe1B C7B 158.45(17) . . ?
C11B Fe1B C13B 68.32(18) . . ?
C10B Fe1B C9B 40.83(15) . . ?
C10B Fe1B C6B 41.40(15) . . ?
C10B Fe1B C11B 119.92(17) . . ?
C10B Fe1B C8B 68.86(16) . . ?
C10B Fe1B C7B 69.46(16) . . ?
C10B Fe1B C12B 104.91(18) . . ?
C10B Fe1B C14B 159.78(17) . . ?
C10B Fe1B C15B 156.51(17) . . ?
C10B Fe1B C13B 122.06(18) . . ?
C8B Fe1B C11B 121.23(18) . . ?
C8B Fe1B C7B 40.74(15) . . ?
C8B Fe1B C14B 124.90(18) . . ?
C8B Fe1B C15B 107.87(17) . . ?
C8B Fe1B C13B 161.64(18) . . ?
C12B Fe1B C9B 119.77(18) . . ?
C12B Fe1B C6B 122.28(17) . . ?
C12B Fe1B C11B 40.77(18) . . ?
C12B Fe1B C8B 156.45(18) . . ?
C12B Fe1B C7B 160.32(17) . . ?
C12B Fe1B C14B 68.32(19) . . ?
C12B Fe1B C15B 68.34(19) . . ?
C12B Fe1B C13B 40.59(19) . . ?
C14B Fe1B C11B 68.19(18) . . ?
C14B Fe1B C7B 110.16(17) . . ?
C14B Fe1B C15B 40.58(18) . . ?
C14B Fe1B C13B 40.61(19) . . ?
C15B Fe1B C11B 40.43(18) . . ?
C15B Fe1B C7B 124.19(17) . . ?
C15B Fe1B C13B 68.29(18) . . ?
C13B Fe1B C7B 125.41(17) . . ?
O3A P2A N4A 117.17(16) . . ?
O3A P2A C24A 111.60(16) . . ?
O3A P2A C6A 113.05(16) . . ?
N4A P2A C24A 103.41(16) . . ?
N4A P2A C6A 104.70(17) . . ?
C6A P2A C24A 105.85(17) . . ?
O3B P2B N4B 112.62(18) . . ?
O3B P2B C6B 113.98(17) . . ?
O3B P2B C24B 112.40(19) . . ?
N4B P2B C6B 106.74(18) . . ?
N4B P2B C24B 105.55(19) . . ?
C6B P2B C24B 104.85(18) . . ?
C18A N5A C16A 113.1(3) . . ?
C18A N5A C19A 112.3(3) . . ?
C19A N5A C16A 114.7(3) . . ?
C20A N4A P2A 123.1(3) . . ?
C20A N4A C22A 114.2(3) . . ?
C22A N4A P2A 118.0(3) . . ?
C20B N4B P2B 121.4(3) . . ?
C20B N4B C22C 113.5(8) . . ?
C22B N4B P2B 120.7(3) . . ?
C22B N4B C20B 117.7(4) . . ?
C22C N4B P2B 117.2(7) . . ?
C24A C29A H29A 119.9 . . ?
C24A C29A C28A 120.1(4) . . ?
C28A C29A H29A 119.9 . . ?
C19B N5B C16B 114.8(4) . . ?
C18B N5B C16B 113.4(5) . . ?
C18B N5B C19B 111.3(5) . . ?
C29A C24A P2A 118.0(3) . . ?
C29A C24A C25A 119.6(3) . . ?
C25A C24A P2A 122.5(3) . . ?
C6A C7A Fe1A 69.85(19) . . ?
C6A C7A C16A 124.8(3) . . ?
C8A C7A Fe1A 69.8(2) . . ?
C8A C7A C6A 107.5(3) . . ?
C8A C7A C16A 127.6(3) . . ?
C16A C7A Fe1A 128.8(2) . . ?
P2A C6A Fe1A 129.78(19) . . ?
C7A C6A Fe1A 68.72(19) . . ?
C7A C6A P2A 124.5(3) . . ?
C10A C6A Fe1A 69.5(2) . . ?
C10A C6A P2A 128.2(3) . . ?
C10A C6A C7A 107.2(3) . . ?
Fe1A C11A H11A 126.2 . . ?
C12A C11A Fe1A 69.4(2) . . ?
C12A C11A H11A 125.9 . . ?
C12A C11A C15A 108.2(4) . . ?
C15A C11A Fe1A 70.1(2) . . ?
C15A C11A H11A 125.9 . . ?
Fe1A C8A H8A 126.6 . . ?
C7A C8A Fe1A 69.3(2) . . ?
C7A C8A H8A 125.7 . . ?
C9A C8A Fe1A 70.1(2) . . ?
C9A C8A C7A 108.7(3) . . ?
C9A C8A H8A 125.7 . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A C24A 120.3(3) . . ?
C26A C25A H25A 119.8 . . ?
Fe1B C9B H9B 126.6 . . ?
C10B C9B Fe1B 69.3(2) . . ?
C10B C9B H9B 125.9 . . ?
C10B C9B C8B 108.2(3) . . ?
C8B C9B Fe1B 69.7(2) . . ?
C8B C9B H9B 125.9 . . ?
C24B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C28B C29B C24B 120.3(4) . . ?
Fe1A C9A H9A 126.5 . . ?
C8A C9A Fe1A 69.4(2) . . ?
C8A C9A H9A 126.0 . . ?
C8A C9A C10A 108.0(3) . . ?
C10A C9A Fe1A 69.6(2) . . ?
C10A C9A H9A 126.0 . . ?
C29A C28A H28A 119.9 . . ?
C27A C28A C29A 120.2(4) . . ?
C27A C28A H28A 119.9 . . ?
C25A C26A H26A 120.2 . . ?
C25A C26A C27A 119.7(4) . . ?
C27A C26A H26A 120.2 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
P2B C6B Fe1B 125.8(2) . . ?
C10B C6B Fe1B 69.1(2) . . ?
C10B C6B P2B 125.4(3) . . ?
C10B C6B C7B 107.8(3) . . ?
C7B C6B Fe1B 69.8(2) . . ?
C7B C6B P2B 126.8(3) . . ?
Fe1A C10A H10A 126.4 . . ?
C6A C10A Fe1A 69.7(2) . . ?
C6A C10A H10A 125.7 . . ?
C9A C10A Fe1A 69.8(2) . . ?
C9A C10A C6A 108.7(3) . . ?
C9A C10A H10A 125.7 . . ?
N5A C18A H18D 109.5 . . ?
N5A C18A H18E 109.5 . . ?
N5A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Fe1A C12A H12A 126.3 . . ?
C11A C12A Fe1A 70.2(2) . . ?
C11A C12A H12A 126.0 . . ?
C11A C12A C13A 108.1(4) . . ?
C13A C12A Fe1A 69.1(2) . . ?
C13A C12A H12A 126.0 . . ?
N5A C16A C7A 107.5(3) . . ?
N5A C16A C17A 115.1(3) . . ?
N5A C16A H16A 107.1 . . ?
C7A C16A C17A 112.4(3) . . ?
C7A C16A H16A 107.1 . . ?
C17A C16A H16A 107.1 . . ?
Fe1B C11B H11B 126.5 . . ?
C12B C11B Fe1B 69.3(2) . . ?
C12B C11B H11B 126.1 . . ?
C15B C11B Fe1B 69.8(2) . . ?
C15B C11B H11B 126.1 . . ?
C15B C11B C12B 107.9(4) . . ?
Fe1B C10B H10B 126.2 . . ?
C9B C10B Fe1B 69.8(2) . . ?
C9B C10B C6B 108.0(3) . . ?
C9B C10B H10B 126.0 . . ?
C6B C10B Fe1B 69.5(2) . . ?
C6B C10B H10B 126.0 . . ?
Fe1B C8B H8B 126.6 . . ?
C9B C8B Fe1B 69.4(2) . . ?
C9B C8B H8B 125.6 . . ?
C9B C8B C7B 108.8(3) . . ?
C7B C8B Fe1B 70.0(2) . . ?
C7B C8B H8B 125.6 . . ?
C6B C7B Fe1B 68.9(2) . . ?
C6B C7B C16B 125.3(3) . . ?
C8B C7B Fe1B 69.3(2) . . ?
C8B C7B C6B 107.3(3) . . ?
C8B C7B C16B 127.3(4) . . ?
C16B C7B Fe1B 130.8(3) . . ?
N4A C20A H20C 109.1 . . ?
N4A C20A H20D 109.1 . . ?
N4A C20A C21A 112.5(4) . . ?
H20C C20A H20D 107.8 . . ?
C21A C20A H20C 109.1 . . ?
C21A C20A H20D 109.1 . . ?
N4B C20B H20A 108.8 . . ?
N4B C20B H20B 108.8 . . ?
N4B C20B C21B 113.8(4) . . ?
H20A C20B H20B 107.7 . . ?
C21B C20B H20A 108.8 . . ?
C21B C20B H20B 108.8 . . ?
N5B C16B C7B 107.9(4) . . ?
N5B C16B H16B 106.9 . . ?
N5B C16B C17B 114.5(4) . . ?
C7B C16B H16B 106.9 . . ?
C7B C16B C17B 113.3(4) . . ?
C17B C16B H16B 106.9 . . ?
Fe1A C14A H14A 126.2 . . ?
C15A C14A Fe1A 70.4(2) . . ?
C15A C14A H14A 125.7 . . ?
C13A C14A Fe1A 69.2(2) . . ?
C13A C14A H14A 125.7 . . ?
C13A C14A C15A 108.5(4) . . ?
Fe1A C15A H15A 126.9 . . ?
C11A C15A Fe1A 69.4(2) . . ?
C11A C15A H15A 126.3 . . ?
C14A C15A Fe1A 69.1(2) . . ?
C14A C15A C11A 107.5(4) . . ?
C14A C15A H15A 126.3 . . ?
Fe1B C12B H12B 125.6 . . ?
C11B C12B Fe1B 70.0(2) . . ?
C11B C12B H12B 125.9 . . ?
C13B C12B Fe1B 70.1(2) . . ?
C13B C12B C11B 108.1(4) . . ?
C13B C12B H12B 125.9 . . ?
Fe1B C14B H14B 126.1 . . ?
C15B C14B Fe1B 69.8(2) . . ?
C15B C14B H14B 126.0 . . ?
C15B C14B C13B 108.1(4) . . ?
C13B C14B Fe1B 69.8(2) . . ?
C13B C14B H14B 126.0 . . ?
Fe1A C13A H13A 125.4 . . ?
C12A C13A Fe1A 69.9(2) . . ?
C12A C13A H13A 126.2 . . ?
C14A C13A Fe1A 70.1(2) . . ?
C14A C13A C12A 107.7(4) . . ?
C14A C13A H13A 126.2 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C29B C24B P2B 122.5(3) . . ?
C29B C24B C25B 119.3(4) . . ?
C25B C24B P2B 118.2(3) . . ?
C28A C27A C26A 120.1(4) . . ?
C28A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
Fe1B C15B H15B 126.2 . . ?
C11B C15B Fe1B 69.8(2) . . ?
C11B C15B C14B 108.1(4) . . ?
C11B C15B H15B 125.9 . . ?
C14B C15B Fe1B 69.7(2) . . ?
C14B C15B H15B 125.9 . . ?
N4A C22A H22E 108.7 . . ?
N4A C22A H22F 108.7 . . ?
N4A C22A C23A 114.3(4) . . ?
H22E C22A H22F 107.6 . . ?
C23A C22A H22E 108.7 . . ?
C23A C22A H22F 108.7 . . ?
C29B C28B H28B 120.0 . . ?
C27B C28B C29B 120.1(5) . . ?
C27B C28B H28B 120.0 . . ?
Fe1B C13B H13B 126.6 . . ?
C12B C13B Fe1B 69.3(2) . . ?
C12B C13B C14B 107.8(4) . . ?
C12B C13B H13B 126.1 . . ?
C14B C13B Fe1B 69.6(2) . . ?
C14B C13B H13B 126.1 . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B C24B 120.2(5) . . ?
C26B C25B H25B 119.9 . . ?
N5A C19A H19D 109.5 . . ?
N5A C19A H19E 109.5 . . ?
N5A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C28B C27B H27B 119.9 . . ?
C28B C27B C26B 120.3(5) . . ?
C26B C27B H27B 119.9 . . ?
C22A C23A H23G 109.5 . . ?
C22A C23A H23H 109.5 . . ?
C22A C23A H23I 109.5 . . ?
H23G C23A H23H 109.5 . . ?
H23G C23A H23I 109.5 . . ?
H23H C23A H23I 109.5 . . ?
C25B C26B C27B 119.8(4) . . ?
C25B C26B H26B 120.1 . . ?
C27B C26B H26B 120.1 . . ?
N5B C19B H19A 109.5 . . ?
N5B C19B H19B 109.5 . . ?
N5B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N4B C22B H22A 109.1 . . ?
N4B C22B H22B 109.1 . . ?
N4B C22B C23B 112.3(7) . . ?
H22A C22B H22B 107.9 . . ?
C23B C22B H22A 109.1 . . ?
C23B C22B H22B 109.1 . . ?
C20B C21B H21A 109.5 . . ?
C20B C21B H21B 109.5 . . ?
C20B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C22B C23B H23A 109.5 . . ?
C22B C23B H23B 109.5 . . ?
C22B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
N5B C18B H18A 109.5 . . ?
N5B C18B H18B 109.5 . . ?
N5B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
N4B C22C H22C 108.9 . . ?
N4B C22C H22D 108.9 . . ?
H22C C22C H22D 107.7 . . ?
C23C C22C N4B 114(2) . . ?
C23C C22C H22C 108.9 . . ?
C23C C22C H22D 108.9 . . ?
C22C C23C H23D 109.5 . . ?
C22C C23C H23E 109.5 . . ?
C22C C23C H23F 109.5 . . ?
H23D C23C H23E 109.5 . . ?
H23D C23C H23F 109.5 . . ?
H23E C23C H23F 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1A C7A C6A P2A 124.4(3) . . . . ?
Fe1A C7A C6A C10A -59.1(2) . . . . ?
Fe1A C7A C8A C9A 59.1(2) . . . . ?
Fe1A C7A C16A N5A -154.3(3) . . . . ?
Fe1A C7A C16A C17A 78.0(4) . . . . ?
Fe1A C6A C10A C9A -59.1(3) . . . . ?
Fe1A C11A C12A C13A -58.9(3) . . . . ?
Fe1A C11A C15A C14A 58.7(3) . . . . ?
Fe1A C8A C9A C10A 59.1(2) . . . . ?
Fe1A C9A C10A C6A 59.0(3) . . . . ?
Fe1A C12A C13A C14A -60.2(3) . . . . ?
Fe1A C14A C15A C11A -58.9(3) . . . . ?
Fe1A C14A C13A C12A 60.1(3) . . . . ?
Fe1B C9B C10B C6B 59.3(3) . . . . ?
Fe1B C9B C8B C7B -59.1(3) . . . . ?
Fe1B C6B C10B C9B -59.5(3) . . . . ?
Fe1B C6B C7B C8B 58.8(3) . . . . ?
Fe1B C6B C7B C16B -125.8(4) . . . . ?
Fe1B C11B C12B C13B -60.0(3) . . . . ?
Fe1B C11B C15B C14B 59.3(3) . . . . ?
Fe1B C8B C7B C6B -58.6(3) . . . . ?
Fe1B C8B C7B C16B 126.1(4) . . . . ?
Fe1B C7B C16B N5B -172.1(3) . . . . ?
Fe1B C7B C16B C17B 60.1(5) . . . . ?
Fe1B C12B C13B C14B -59.1(3) . . . . ?
Fe1B C14B C15B C11B -59.4(3) . . . . ?
Fe1B C14B C13B C12B 59.0(3) . . . . ?
P2A N4A C20A C21A 126.0(4) . . . . ?
P2A N4A C22A C23A 88.4(4) . . . . ?
P2A C24A C25A C26A -178.8(3) . . . . ?
P2A C6A C10A Fe1A -125.1(3) . . . . ?
P2A C6A C10A C9A 175.8(3) . . . . ?
P2B N4B C20B C21B -110.5(5) . . . . ?
P2B N4B C22B C23B -130.9(5) . . . . ?
P2B N4B C22C C23C 151.0(15) . . . . ?
P2B C6B C10B Fe1B -119.8(3) . . . . ?
P2B C6B C10B C9B -179.2(3) . . . . ?
P2B C6B C7B Fe1B 120.2(3) . . . . ?
P2B C6B C7B C8B 179.1(3) . . . . ?
P2B C6B C7B C16B -5.5(6) . . . . ?
P2B C24B C25B C26B 178.9(4) . . . . ?
O3A P2A N4A C20A 93.5(3) . . . . ?
O3A P2A N4A C22A -60.8(3) . . . . ?
O3A P2A C24A C29A -11.7(4) . . . . ?
O3A P2A C24A C25A 167.0(3) . . . . ?
O3A P2A C6A Fe1A 46.0(3) . . . . ?
O3A P2A C6A C7A -44.0(3) . . . . ?
O3A P2A C6A C10A 140.3(3) . . . . ?
O3B P2B N4B C20B 161.3(3) . . . . ?
O3B P2B N4B C22B -14.3(5) . . . . ?
O3B P2B N4B C22C -51.6(11) . . . . ?
O3B P2B C6B Fe1B 39.5(3) . . . . ?
O3B P2B C6B C10B 127.9(3) . . . . ?
O3B P2B C6B C7B -51.0(4) . . . . ?
O3B P2B C24B C29B 145.9(4) . . . . ?
O3B P2B C24B C25B -33.5(4) . . . . ?
N4A P2A C24A C29A 115.1(3) . . . . ?
N4A P2A C24A C25A -66.2(3) . . . . ?
N4A P2A C6A Fe1A -82.7(3) . . . . ?
N4A P2A C6A C7A -172.6(3) . . . . ?
N4A P2A C6A C10A 11.6(4) . . . . ?
N4B P2B C6B Fe1B -85.5(3) . . . . ?
N4B P2B C6B C10B 2.9(4) . . . . ?
N4B P2B C6B C7B -176.0(3) . . . . ?
N4B P2B C24B C29B -91.0(4) . . . . ?
N4B P2B C24B C25B 89.7(4) . . . . ?
C29A C24A C25A C26A -0.1(6) . . . . ?
C29A C28A C27A C26A -0.2(7) . . . . ?
C24A P2A N4A C20A -29.7(3) . . . . ?
C24A P2A N4A C22A 176.0(3) . . . . ?
C24A P2A C6A Fe1A 168.4(2) . . . . ?
C24A P2A C6A C7A 78.5(3) . . . . ?
C24A P2A C6A C10A -97.3(3) . . . . ?
C24A C29A C28A C27A -0.2(6) . . . . ?
C24A C25A C26A C27A -0.3(6) . . . . ?
C7A C6A C10A Fe1A 58.6(2) . . . . ?
C7A C6A C10A C9A -0.5(4) . . . . ?
C7A C8A C9A Fe1A -58.6(2) . . . . ?
C7A C8A C9A C10A 0.5(4) . . . . ?
C6A P2A N4A C20A -140.4(3) . . . . ?
C6A P2A N4A C22A 65.3(3) . . . . ?
C6A P2A C24A C29A -135.1(3) . . . . ?
C6A P2A C24A C25A 43.6(4) . . . . ?
C6A C7A C8A Fe1A -60.0(2) . . . . ?
C6A C7A C8A C9A -0.8(4) . . . . ?
C6A C7A C16A N5A -63.1(4) . . . . ?
C6A C7A C16A C17A 169.2(3) . . . . ?
C11A C12A C13A Fe1A 59.6(3) . . . . ?
C11A C12A C13A C14A -0.6(4) . . . . ?
C8A C7A C6A Fe1A 59.9(2) . . . . ?
C8A C7A C6A P2A -175.7(3) . . . . ?
C8A C7A C6A C10A 0.8(4) . . . . ?
C8A C7A C16A N5A 112.2(4) . . . . ?
C8A C7A C16A C17A -15.4(5) . . . . ?
C8A C9A C10A Fe1A -59.0(2) . . . . ?
C8A C9A C10A C6A 0.0(4) . . . . ?
C25A C26A C27A C28A 0.5(6) . . . . ?
C9B C8B C7B Fe1B 58.7(3) . . . . ?
C9B C8B C7B C6B 0.2(4) . . . . ?
C9B C8B C7B C16B -175.1(4) . . . . ?
C29B C24B C25B C26B -0.5(7) . . . . ?
C29B C28B C27B C26B -0.6(8) . . . . ?
C28A C29A C24A P2A 179.1(3) . . . . ?
C28A C29A C24A C25A 0.4(6) . . . . ?
C6B P2B N4B C20B -72.9(4) . . . . ?
C6B P2B N4B C22B 111.5(5) . . . . ?
C6B P2B N4B C22C 74.3(11) . . . . ?
C6B P2B C24B C29B 21.5(4) . . . . ?
C6B P2B C24B C25B -157.8(3) . . . . ?
C6B C7B C16B N5B -80.5(5) . . . . ?
C6B C7B C16B C17B 151.7(4) . . . . ?
C18A N5A C16A C7A 165.8(3) . . . . ?
C18A N5A C16A C17A -68.1(4) . . . . ?
C12A C11A C15A Fe1A -59.1(3) . . . . ?
C12A C11A C15A C14A -0.3(4) . . . . ?
C16A C7A C6A Fe1A -124.0(3) . . . . ?
C16A C7A C6A P2A 0.5(5) . . . . ?
C16A C7A C6A C10A 177.0(3) . . . . ?
C16A C7A C8A Fe1A 124.1(4) . . . . ?
C16A C7A C8A C9A -176.8(3) . . . . ?
C11B C12B C13B Fe1B 59.9(3) . . . . ?
C11B C12B C13B C14B 0.7(5) . . . . ?
C10B C9B C8B Fe1B 58.9(3) . . . . ?
C10B C9B C8B C7B -0.2(4) . . . . ?
C10B C6B C7B Fe1B -58.9(3) . . . . ?
C10B C6B C7B C8B 0.0(4) . . . . ?
C10B C6B C7B C16B 175.4(4) . . . . ?
C8B C9B C10B Fe1B -59.1(3) . . . . ?
C8B C9B C10B C6B 0.2(4) . . . . ?
C8B C7B C16B N5B 94.0(5) . . . . ?
C8B C7B C16B C17B -33.8(6) . . . . ?
C7B C6B C10B Fe1B 59.3(3) . . . . ?
C7B C6B C10B C9B -0.1(4) . . . . ?
C20A N4A C22A C23A -68.1(5) . . . . ?
C20B N4B C22B C23B 53.3(8) . . . . ?
C20B N4B C22C C23C -59(2) . . . . ?
C15A C11A C12A Fe1A 59.5(3) . . . . ?
C15A C11A C12A C13A 0.6(4) . . . . ?
C15A C14A C13A Fe1A -59.6(3) . . . . ?
C15A C14A C13A C12A 0.4(4) . . . . ?
C12B C11B C15B Fe1B -59.0(3) . . . . ?
C12B C11B C15B C14B 0.4(5) . . . . ?
C13A C14A C15A Fe1A 58.9(3) . . . . ?
C13A C14A C15A C11A -0.1(4) . . . . ?
C24B P2B N4B C20B 38.3(4) . . . . ?
C24B P2B N4B C22B -137.3(5) . . . . ?
C24B P2B N4B C22C -174.5(11) . . . . ?
C24B P2B C6B Fe1B 162.9(2) . . . . ?
C24B P2B C6B C10B -108.7(3) . . . . ?
C24B P2B C6B C7B 72.3(4) . . . . ?
C24B C29B C28B C27B 0.0(8) . . . . ?
C24B C25B C26B C27B -0.2(8) . . . . ?
C15B C11B C12B Fe1B 59.3(3) . . . . ?
C15B C11B C12B C13B -0.7(5) . . . . ?
C15B C14B C13B Fe1B -59.5(3) . . . . ?
C15B C14B C13B C12B -0.5(5) . . . . ?
C22A N4A C20A C21A -78.9(4) . . . . ?
C28B C29B C24B P2B -178.8(4) . . . . ?
C28B C29B C24B C25B 0.6(7) . . . . ?
C28B C27B C26B C25B 0.7(8) . . . . ?
C13B C14B C15B Fe1B 59.5(3) . . . . ?
C13B C14B C15B C11B 0.1(5) . . . . ?
C19A N5A C16A C7A -63.6(4) . . . . ?
C19A N5A C16A C17A 62.5(4) . . . . ?
C19B N5B C16B C7B -75.7(5) . . . . ?
C19B N5B C16B C17B 51.5(6) . . . . ?
C22B N4B C20B C21B 65.3(7) . . . . ?
C18B N5B C16B C7B 154.8(4) . . . . ?
C18B N5B C16B C17B -78.0(6) . . . . ?
C22C N4B C20B C21B 101.3(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zag507_corr
_database_code_depnum_ccdc_archive 'CCDC 2085468'
loop_
_audit_author_name
_audit_author_address
'Daut Islamov'
;KFU
Russia
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-05-14
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 Fe N2 O P'
_chemical_formula_sum            'C24 H33 Fe N2 O P'
_chemical_formula_weight         452.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H33FeN2OP
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.55720(10)
_cell_length_b                   11.51440(10)
_cell_length_c                   18.7369(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5750(10)
_cell_angle_gamma                90
_cell_volume                     2257.78(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17904
_cell_measurement_temperature    99.9(9)
_cell_measurement_theta_max      76.1830
_cell_measurement_theta_min      4.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.149
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 2 0.1033
0 0 -1 0.0626
0 -1 2 0.0975
0 -1 -2 0.1107
1 1 -2 0.0863
2 0 -1 0.0710
-1 -1 2 0.0611
-1 1 -1 0.1127
-2 1 2 0.0793
-1 0 0 0.0507
-1 0 2 0.0600
-2 -1 0 0.0320
0 0 1 0.1074
1 0 -1 0.0549
1 0 1 0.1171
2 2 -1 0.0988
2 1 0 0.0994

_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.117
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0012 0.9989 1.9984 -0.0676 -0.2008 -0.0222
-0.0003 0.0003 -0.9995 0.0209 0.0550 0.0584
-0.0001 -1.0000 1.9994 -0.0159 -0.0193 -0.2115
-0.0012 -0.9989 -1.9984 0.0676 0.2008 0.0222
0.9995 0.9993 -2.0010 0.1493 -0.0394 0.1918
1.9986 -0.0010 -1.0027 0.2877 -0.0623 0.0188
-0.9995 -0.9993 2.0010 -0.1493 0.0394 -0.1918
-0.9991 1.0004 -0.9983 -0.1384 0.0230 0.1729
-1.9977 1.0002 2.0017 -0.3344 -0.0835 0.0174
-0.9995 0.0007 0.0016 -0.1334 0.0587 0.0198
-0.9989 0.0001 2.0006 -0.1751 -0.0514 -0.0971
-1.9995 -0.9981 0.0037 -0.2410 0.2081 -0.0551
0.0003 -0.0003 0.9995 -0.0209 -0.0550 -0.0584
0.9992 -0.0004 -1.0011 0.1543 -0.0036 0.0386
0.9997 -0.0009 0.9978 0.1126 -0.1137 -0.0782
1.9999 1.9978 -1.0037 0.2360 -0.2438 0.2082
1.9995 0.9981 -0.0037 0.2410 -0.2081 0.0551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31490
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.713
_diffrn_reflns_theta_min         4.518
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  64.00   0.50    0.12    --   47.45  57.00 -60.00   60
  2  ω     36.00  73.00   0.50    0.12    --   47.45  37.00 -90.00   74
  3  ω     51.00  76.00   0.50    0.12    --   47.45  60.00 144.00   50
  4  ω     74.00 119.00   0.50    0.12    --   47.45 125.00   0.00   90
  5  ω     74.00 118.00   0.50    0.12    --   47.45 125.00 -30.00   88
  6  ω     84.00 111.00   0.50    0.12    --   47.45 125.00  30.00   54
  7  ω     75.00 120.00   0.50    0.12    --   47.45 125.00-180.00   90
  8  ω     76.00 116.00   0.50    0.12    --   47.45 125.00-120.00   80
  9  ω     84.00 110.00   0.50    0.49    --  105.86  77.00-150.00   52
 10  ω     93.00 119.00   0.50    0.49    --  105.86  61.00-120.00   52
 11  ω    133.00 158.00   0.50    0.49    --  105.86  45.00 -90.00   50
 12  ω    153.00 178.00   0.50    0.49    --  105.86  15.00-120.00   50
 13  ω     93.00 119.00   0.50    0.49    --  105.86  45.00 -90.00   52
 14  ω     97.00 170.00   0.50    0.49    --  105.86  15.00 -60.00  146
 15  ω     93.00 152.00   0.50    0.49    --  105.86  15.00   0.00  118
 16  ω     99.00 124.00   0.50    0.49    --  105.86  61.00  60.00   50
 17  ω    134.00 159.00   0.50    0.49    --  105.86  60.00 144.00   50
 18  ω    135.00 168.00   0.50    0.49    --  105.86  61.00  60.00   66
 19  ω     93.00 120.00   0.50    0.49    --  105.86  15.00-120.00   54
 20  ω     35.00  62.00   0.50    0.49    --  105.86 -60.00   4.00   54
 21  ω     33.00  70.00   0.50    0.49    --  105.86 -61.00  30.00   74
 22  ω     38.00  71.00   0.50    0.49    --  105.86 -61.00 120.00   66
 23  ω     40.00  71.00   0.50    0.49    --  105.86 -61.00 150.00   62
 24  ω     33.00 105.00   0.50    0.49    --  105.86 -77.00  30.00  144
 25  ω    -24.00  60.00   0.50    0.12    --   47.45 -60.00   4.00  168
 26  ω     34.00  60.00   0.50    0.49    --  105.86 -61.00-150.00   52
 27  ω     33.00  71.00   0.50    0.49    --  105.86 -61.00-180.00   76
 28  ω     64.00 110.00   0.50    0.49    --  105.86-125.00 -90.00   92
 29  ω     33.00  99.00   0.50    0.49    --  105.86 -94.00   0.00  132
 30  ω    -49.00  17.00   0.50    0.12    --  -47.45  60.00 144.00  132
 31  ω    -27.00  26.00   0.50    0.12    --  -47.45  19.00 120.00  106
 32  ω    -68.00 -34.00   0.50    0.49    -- -105.86  60.00 144.00   68
 33  ω    -70.00 -33.00   0.50    0.49    -- -105.86  61.00 120.00   74
 34  ω    -61.00 -36.00   0.50    0.49    -- -105.86  61.00   0.00   50
 35  ω    -71.00 -40.00   0.50    0.49    -- -105.86  61.00-180.00   62
 36  ω   -109.00 -83.00   0.50    0.49    -- -105.86 -77.00 -60.00   52
 37  ω   -118.00 -89.00   0.50    0.49    -- -105.86 -61.00 -90.00   58
 38  ω   -175.00-149.00   0.50    0.49    -- -105.86 -77.00 -60.00   52
 39  ω   -169.00-143.00   0.50    0.49    -- -105.86 -61.00 -90.00   52
 40  ω   -143.00-118.00   0.50    0.49    -- -105.86 -61.00 -60.00   50
 41  ω   -114.00 -89.00   0.50    0.49    -- -105.86 -61.00 -60.00   50
 42  ω   -174.00-131.00   0.50    0.49    -- -105.86 -60.00   4.00   86
 43  ω   -174.00-134.00   0.50    0.49    -- -105.86 -43.00-135.26   80
 44  ω   -177.00-141.00   0.50    0.49    -- -105.86 -45.00-150.00   72
 45  ω   -142.00 -94.00   0.50    0.49    -- -105.86 -45.00-120.00   96
 46  ω   -127.00 -97.00   0.50    0.49    -- -105.86 -45.00-150.00   60
 47  ω   -117.00 -92.00   0.50    0.49    -- -105.86 -43.00-135.26   50
 48  ω   -131.00 -93.00   0.50    0.49    -- -105.86 -30.00-150.00   76
 49  ω   -125.00 -93.00   0.50    0.49    -- -105.86 -30.00 -90.00   64
 50  ω   -122.00 -63.00   0.50    0.12    --  -47.45 -19.00-180.00  118
 51  ω    -87.00 -47.00   0.50    0.12    --  -47.45 -60.00   4.00   80
 52  ω   -144.00 -95.00   0.50    0.49    -- -105.86 -15.00  60.00   98
 53  ω   -169.00-100.00   0.50    0.49    -- -105.86 -30.00  60.00  138
 54  ω   -113.00 -88.00   0.50    0.49    -- -105.86 -85.00 -70.01   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1334563000
_diffrn_orient_matrix_UB_12      -0.0259627000
_diffrn_orient_matrix_UB_13      -0.0209087000
_diffrn_orient_matrix_UB_21      -0.0588656000
_diffrn_orient_matrix_UB_22      -0.0907924000
_diffrn_orient_matrix_UB_23      -0.0550764000
_diffrn_orient_matrix_UB_31      -0.0198393000
_diffrn_orient_matrix_UB_32      0.0947253000
_diffrn_orient_matrix_UB_33      -0.0584299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4491
_reflns_number_total             4692
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.037
_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/[σ²(Fo²)+(0.0414P)²+1.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C25(H25), C10(H10), C29(H29), C14(H14), C12(H12), C27(H27),
 C15(H15), C11(H11), C13(H13), C26(H26), C28(H28)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25067(2) 0.46282(2) 0.65261(2) 0.01612(8) Uani 1 1 d . . . . .
P2 P 0.52972(4) 0.30197(3) 0.69610(2) 0.01543(9) Uani 1 1 d . . . . .
O3 O 0.45986(11) 0.20035(9) 0.72065(6) 0.0189(2) Uani 1 1 d . . . . .
N4 N 0.57826(13) 0.29209(12) 0.61514(7) 0.0197(3) Uani 1 1 d . . . . .
N5 N 0.48409(14) 0.39978(13) 0.85798(7) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.36638(15) 0.47319(13) 0.74850(8) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.43828(14) 0.43376(13) 0.69265(8) 0.0163(3) Uani 1 1 d . . . . .
C24 C 0.67616(14) 0.33025(14) 0.75508(8) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.31501(16) 0.58506(14) 0.72795(9) 0.0201(3) Uani 1 1 d . . . . .
H8 H 0.265260 0.630665 0.754356 0.024 Uiso 1 1 calc R U . . .
C9 C 0.35320(16) 0.61464(14) 0.65998(9) 0.0211(3) Uani 1 1 d . . . . .
H9 H 0.332237 0.682675 0.634371 0.025 Uiso 1 1 calc R U . . .
C25 C 0.74404(16) 0.43360(15) 0.75278(9) 0.0221(3) Uani 1 1 d . . . . .
H25 H 0.712948 0.491750 0.720721 0.026 Uiso 1 1 calc R U . . .
C10 C 0.42909(16) 0.52195(14) 0.63803(9) 0.0190(3) Uani 1 1 d . . . . .
H10 H 0.466151 0.519157 0.595699 0.023 Uiso 1 1 calc R U . . .
C16 C 0.35570(15) 0.40726(14) 0.81698(8) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.329327 0.327924 0.803114 0.022 Uiso 1 1 calc R U . . .
C29 C 0.72204(16) 0.24426(14) 0.80426(9) 0.0220(3) Uani 1 1 d . . . . .
H29 H 0.676416 0.175637 0.806857 0.026 Uiso 1 1 calc R U . . .
C14 C 0.09140(16) 0.49406(15) 0.58059(9) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.074466 0.561683 0.553891 0.027 Uiso 1 1 calc R U . . .
C12 C 0.10079(16) 0.35923(15) 0.67171(10) 0.0248(3) Uani 1 1 d . . . . .
H12 H 0.090950 0.323020 0.715008 0.030 Uiso 1 1 calc R U . . .
C27 C 0.90357(17) 0.36364(17) 0.84600(9) 0.0270(4) Uani 1 1 d . . . . .
H27 H 0.980078 0.374256 0.876080 0.032 Uiso 1 1 calc R U . . .
C15 C 0.15632(16) 0.39459(15) 0.55879(9) 0.0232(3) Uani 1 1 d . . . . .
H15 H 0.188935 0.385576 0.515370 0.028 Uiso 1 1 calc R U . . .
C11 C 0.16250(16) 0.31111(14) 0.61539(10) 0.0241(3) Uani 1 1 d . . . . .
H11 H 0.200199 0.238103 0.615485 0.029 Uiso 1 1 calc R U . . .
C13 C 0.05677(16) 0.47239(15) 0.65026(9) 0.0237(3) Uani 1 1 d . . . . .
H13 H 0.013168 0.523122 0.676995 0.028 Uiso 1 1 calc R U . . .
C22 C 0.47972(16) 0.27001(16) 0.55360(9) 0.0241(3) Uani 1 1 d . . . . .
H22A H 0.508393 0.301830 0.510550 0.029 Uiso 1 1 calc R U . . .
H22B H 0.402379 0.310886 0.561382 0.029 Uiso 1 1 calc R U . . .
C17 C 0.25314(17) 0.45777(16) 0.85867(10) 0.0260(4) Uani 1 1 d . . . . .
H17A H 0.244209 0.409154 0.899331 0.039 Uiso 1 1 calc R U . . .
H17B H 0.173143 0.461339 0.827748 0.039 Uiso 1 1 calc R U . . .
H17C H 0.277745 0.534509 0.875080 0.039 Uiso 1 1 calc R U . . .
C26 C 0.85789(17) 0.45057(16) 0.79801(9) 0.0244(4) Uani 1 1 d . . . . .
H26 H 0.903108 0.519577 0.796152 0.029 Uiso 1 1 calc R U . . .
C28 C 0.83581(17) 0.26121(16) 0.84932(9) 0.0268(4) Uani 1 1 d . . . . .
H28 H 0.866647 0.203610 0.881837 0.032 Uiso 1 1 calc R U . . .
C20 C 0.70704(17) 0.25147(18) 0.60485(10) 0.0290(4) Uani 1 1 d . . . . .
H20A H 0.700415 0.175516 0.582283 0.035 Uiso 1 1 calc R U . . .
H20B H 0.758445 0.243514 0.651472 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5387(2) 0.50961(18) 0.88448(10) 0.0331(4) Uani 1 1 d . . . . .
H19A H 0.531936 0.564909 0.845819 0.050 Uiso 1 1 calc R U . . .
H19B H 0.627084 0.498657 0.903071 0.050 Uiso 1 1 calc R U . . .
H19C H 0.493351 0.537957 0.922083 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4480(2) 0.14233(18) 0.54083(10) 0.0345(4) Uani 1 1 d . . . . .
H23A H 0.377637 0.135064 0.503055 0.052 Uiso 1 1 calc R U . . .
H23B H 0.425282 0.108529 0.584223 0.052 Uiso 1 1 calc R U . . .
H23C H 0.521151 0.102737 0.527152 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4946(2) 0.31108(18) 0.91319(10) 0.0352(4) Uani 1 1 d . . . . .
H18A H 0.445655 0.333589 0.950608 0.053 Uiso 1 1 calc R U . . .
H18B H 0.582650 0.301993 0.933059 0.053 Uiso 1 1 calc R U . . .
H18C H 0.462610 0.238840 0.892535 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7726(2) 0.3333(3) 0.55906(12) 0.0547(7) Uani 1 1 d . . . . .
H21A H 0.725575 0.336627 0.511617 0.082 Uiso 1 1 calc R U . . .
H21B H 0.857688 0.306096 0.556121 0.082 Uiso 1 1 calc R U . . .
H21C H 0.776294 0.409351 0.580196 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 2.0386(15) . ?
Fe1 C6 2.0509(15) . ?
Fe1 C8 2.0450(16) . ?
Fe1 C9 2.0512(16) . ?
Fe1 C10 2.0548(16) . ?
Fe1 C14 2.0444(16) . ?
Fe1 C12 2.0503(17) . ?
Fe1 C15 2.0587(16) . ?
Fe1 C11 2.0575(16) . ?
Fe1 C13 2.0446(17) . ?
P2 O3 1.4879(11) . ?
P2 N4 1.6678(14) . ?
P2 C6 1.7951(16) . ?
P2 C24 1.8074(16) . ?
N4 C22 1.470(2) . ?
N4 C20 1.474(2) . ?
N5 C16 1.470(2) . ?
N5 C19 1.450(2) . ?
N5 C18 1.448(2) . ?
C7 C6 1.445(2) . ?
C7 C8 1.431(2) . ?
C7 C16 1.508(2) . ?
C6 C10 1.436(2) . ?
C24 C25 1.393(2) . ?
C24 C29 1.395(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.427(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(2) . ?
C10 H10 0.9300 . ?
C16 H16 0.9800 . ?
C16 C17 1.531(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.388(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.422(2) . ?
C14 C13 1.423(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.423(3) . ?
C12 C13 1.423(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.389(3) . ?
C27 C28 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C11 1.427(2) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.520(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.503(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Fe1 C6 41.37(6) . . ?
C7 Fe1 C8 41.01(6) . . ?
C7 Fe1 C9 68.97(6) . . ?
C7 Fe1 C10 69.18(6) . . ?
C7 Fe1 C14 156.44(7) . . ?
C7 Fe1 C12 105.47(7) . . ?
C7 Fe1 C15 160.25(7) . . ?
C7 Fe1 C11 122.70(7) . . ?
C7 Fe1 C13 119.85(7) . . ?
C6 Fe1 C9 68.83(6) . . ?
C6 Fe1 C10 40.94(6) . . ?
C6 Fe1 C15 125.82(7) . . ?
C6 Fe1 C11 110.94(7) . . ?
C8 Fe1 C6 69.08(6) . . ?
C8 Fe1 C9 40.77(7) . . ?
C8 Fe1 C10 68.71(7) . . ?
C8 Fe1 C12 118.27(7) . . ?
C8 Fe1 C15 158.65(7) . . ?
C8 Fe1 C11 155.86(7) . . ?
C9 Fe1 C10 40.68(6) . . ?
C9 Fe1 C15 125.05(7) . . ?
C9 Fe1 C11 163.25(7) . . ?
C10 Fe1 C15 111.20(7) . . ?
C10 Fe1 C11 128.17(7) . . ?
C14 Fe1 C6 160.18(7) . . ?
C14 Fe1 C8 120.27(7) . . ?
C14 Fe1 C9 105.98(7) . . ?
C14 Fe1 C10 122.86(7) . . ?
C14 Fe1 C12 68.35(7) . . ?
C14 Fe1 C15 40.55(7) . . ?
C14 Fe1 C11 68.26(7) . . ?
C14 Fe1 C13 40.74(7) . . ?
C12 Fe1 C6 124.86(7) . . ?
C12 Fe1 C9 153.72(7) . . ?
C12 Fe1 C10 163.34(7) . . ?
C12 Fe1 C15 68.25(7) . . ?
C12 Fe1 C11 40.55(7) . . ?
C11 Fe1 C15 40.56(7) . . ?
C13 Fe1 C6 158.84(7) . . ?
C13 Fe1 C8 102.61(7) . . ?
C13 Fe1 C9 118.26(7) . . ?
C13 Fe1 C10 155.79(7) . . ?
C13 Fe1 C12 40.68(7) . . ?
C13 Fe1 C15 68.40(7) . . ?
C13 Fe1 C11 68.38(7) . . ?
O3 P2 N4 116.86(7) . . ?
O3 P2 C6 112.94(7) . . ?
O3 P2 C24 111.82(7) . . ?
N4 P2 C6 104.66(7) . . ?
N4 P2 C24 103.16(7) . . ?
C6 P2 C24 106.40(7) . . ?
C22 N4 P2 117.05(11) . . ?
C22 N4 C20 114.33(13) . . ?
C20 N4 P2 122.67(11) . . ?
C19 N5 C16 115.19(14) . . ?
C18 N5 C16 113.18(15) . . ?
C18 N5 C19 112.39(15) . . ?
C6 C7 Fe1 69.77(9) . . ?
C6 C7 C16 124.30(14) . . ?
C8 C7 Fe1 69.73(9) . . ?
C8 C7 C6 107.74(13) . . ?
C8 C7 C16 127.89(14) . . ?
C16 C7 Fe1 128.11(11) . . ?
P2 C6 Fe1 129.79(8) . . ?
C7 C6 Fe1 68.86(9) . . ?
C7 C6 P2 124.82(12) . . ?
C10 C6 Fe1 69.67(9) . . ?
C10 C6 P2 127.52(12) . . ?
C10 C6 C7 107.54(13) . . ?
C25 C24 P2 122.50(12) . . ?
C25 C24 C29 119.44(15) . . ?
C29 C24 P2 118.06(12) . . ?
Fe1 C8 H8 126.6 . . ?
C7 C8 Fe1 69.25(9) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 Fe1 69.85(9) . . ?
C9 C8 C7 108.27(14) . . ?
C9 C8 H8 125.9 . . ?
Fe1 C9 H9 126.6 . . ?
C8 C9 Fe1 69.38(9) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.31(14) . . ?
C10 C9 Fe1 69.79(9) . . ?
C10 C9 H9 125.8 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.55(16) . . ?
C26 C25 H25 119.7 . . ?
Fe1 C10 H10 126.7 . . ?
C6 C10 Fe1 69.38(9) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 69.52(9) . . ?
C9 C10 C6 108.13(14) . . ?
C9 C10 H10 125.9 . . ?
N5 C16 C7 107.88(13) . . ?
N5 C16 H16 107.1 . . ?
N5 C16 C17 114.91(14) . . ?
C7 C16 H16 107.1 . . ?
C7 C16 C17 112.34(14) . . ?
C17 C16 H16 107.1 . . ?
C24 C29 H29 120.0 . . ?
C28 C29 C24 119.95(16) . . ?
C28 C29 H29 120.0 . . ?
Fe1 C14 H14 125.8 . . ?
C15 C14 Fe1 70.27(9) . . ?
C15 C14 H14 125.8 . . ?
C15 C14 C13 108.31(15) . . ?
C13 C14 Fe1 69.64(9) . . ?
C13 C14 H14 125.8 . . ?
Fe1 C12 H12 126.2 . . ?
C11 C12 Fe1 70.00(10) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 Fe1 69.44(10) . . ?
C13 C12 H12 125.9 . . ?
C13 C12 C11 108.13(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C28 C27 C26 120.36(16) . . ?
Fe1 C15 H15 126.6 . . ?
C14 C15 Fe1 69.18(9) . . ?
C14 C15 H15 126.1 . . ?
C14 C15 C11 107.80(15) . . ?
C11 C15 Fe1 69.68(9) . . ?
C11 C15 H15 126.1 . . ?
Fe1 C11 H11 126.3 . . ?
C12 C11 Fe1 69.45(9) . . ?
C12 C11 C15 107.96(15) . . ?
C12 C11 H11 126.0 . . ?
C15 C11 Fe1 69.77(9) . . ?
C15 C11 H11 126.0 . . ?
Fe1 C13 H13 126.0 . . ?
C14 C13 Fe1 69.62(10) . . ?
C14 C13 C12 107.80(15) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 Fe1 69.87(9) . . ?
C12 C13 H13 126.1 . . ?
N4 C22 H22A 108.7 . . ?
N4 C22 H22B 108.7 . . ?
N4 C22 C23 114.16(15) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.47(16) . . ?
C27 C26 H26 120.3 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.21(16) . . ?
C27 C28 H28 119.9 . . ?
N4 C20 H20A 109.2 . . ?
N4 C20 H20B 109.2 . . ?
N4 C20 C21 112.19(18) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.287
_oxdiff_exptl_absorpt_empirical_full_min 0.585
