# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_ma_fecn6_300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2442254'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe N6, 3(C H6 N)'
_chemical_formula_sum            'C9 H18 Fe N9'
_chemical_formula_weight         308.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Fe'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0643(4)
_cell_length_b                   16.3738(5)
_cell_length_c                   16.5138(8)
_cell_angle_alpha                60.714(4)
_cell_angle_beta                 76.502(3)
_cell_angle_gamma                75.116(3)
_cell_volume                     3179.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    300.05(10)
_cell_measurement_theta_max      71.7120
_cell_measurement_theta_min      3.0680
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    7.644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
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    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45770
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.140
_diffrn_reflns_theta_min         3.094
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.05(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00 -49.00   0.50    0.15    --  -60.72 -15.00-150.00   80
  2  ω    -69.00 -44.00   0.50    0.15    --  -60.72 -15.00 -90.00   50
  3  ω   -106.00 -72.00   0.50    0.15    --  -60.72 -15.00 -90.00   68
  4  ω   -105.00 -44.00   0.50    0.15    --  -60.72 -15.00 -60.00  122
  5  ω    -69.00 -44.00   0.50    0.15    --  -60.72 -15.00 -30.00   50
  6  ω   -104.00 -67.00   0.50    0.15    --  -60.72 -15.00   0.00   74
  7  ω   -104.00 -51.00   0.50    0.15    --  -60.72 -15.00  30.00  106
  8  ω   -120.00 -59.00   0.50    0.15    --  -74.06 -15.00 150.00  122
  9  ω   -118.00 -60.00   0.50    0.15    --  -75.57 -15.00  90.00  116
 10  ω    -91.00 -58.00   0.50    0.15    --  -75.57 -15.00  30.00   66
 11  ω   -117.00 -73.00   0.50    0.15    --  -75.57 -15.00-150.00   88
 12  ω    -65.00 -39.00   0.50    0.15    --  -60.72 125.00 -30.00   52
 13  ω    -54.00 -27.00   0.50    0.15    --  -60.72 125.00-150.00   54
 14  ω    -65.00 -26.00   0.50    0.15    --  -60.72 125.00-180.00   78
 15  ω    -97.00 -38.00   0.50    0.15    --  -79.16 117.00 -77.18  118
 16  ω    -98.00 -54.00   0.50    0.15    --  -79.16 121.00-101.21   88
 17  ω    -97.00 -41.00   0.50    0.15    --  -79.16 117.00 -40.97  112
 18  ω    -68.00 -42.00   0.50    0.15    --  -79.16 121.00  12.67   52
 19  ω    -99.00 -41.00   0.50    0.15    --  -79.16 121.00  94.24  116
 20  ω    -98.00 -51.00   0.50    0.15    --  -79.16 120.00  59.44   94
 21  ω     68.00 100.00   0.50    0.15    --   60.32  15.00-150.00   64
 22  ω     55.00 117.00   0.50    0.15    --   74.97  15.00 -30.00  124
 23  ω     41.00  84.00   0.50    0.15    --   60.32  15.00   0.00   86
 24  ω     60.00 117.00   0.50    0.15    --   74.97  15.00  90.00  114
 25  ω     55.00 120.00   0.50    0.15    --   74.97  15.00  30.00  130
 26  ω     22.00  68.00   0.50    0.15    --   60.32-125.00-180.00   92
 27  ω     19.00  82.00   0.50    0.15    --   60.32-125.00-120.00  126
 28  ω     36.00  97.00   0.50    0.15    --   74.97-125.00 -90.00  122
 29  ω     36.00  95.00   0.50    0.15    --   74.97-125.00-150.00  118
 30  ω     47.00  99.00   0.50    0.15    --   74.97-125.00 -30.00  104
 31  ω     43.00  98.00   0.50    0.15    --   79.79-118.00 -70.18  110
 32  ω     42.00  98.00   0.50    0.15    --   74.97-125.00  30.00  112
 33  ω     47.00  97.00   0.50    0.15    --   79.79-115.00  65.43  100
 34  ω     37.00  81.00   0.50    0.15    --   60.32-125.00 150.00   88
 35  ω     32.00  99.00   0.50    0.15    --   74.97-125.00 120.00  134
 36  ω     42.00  93.00   0.50    0.15    --   79.79-108.00-142.64  102
 37  ω     67.00  92.00   0.50    0.15    --   79.79-107.00-173.32   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057337000
_diffrn_orient_matrix_UB_12      -0.0002594000
_diffrn_orient_matrix_UB_13      -0.0919007000
_diffrn_orient_matrix_UB_21      -0.1077607000
_diffrn_orient_matrix_UB_22      -0.0181224000
_diffrn_orient_matrix_UB_23      0.0349683000
_diffrn_orient_matrix_UB_31      -0.0376053000
_diffrn_orient_matrix_UB_32      0.1079235000
_diffrn_orient_matrix_UB_33      -0.0442944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7131
_reflns_number_total             12311
_reflns_odcompleteness_completeness 99.16
_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 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         12311
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.077
_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)+(0.0703P)²+3.7917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2047
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N35-C35
 1.53 with sigma of 0.01
2.a Idealised Me refined as rotating group:
 N25(H25A,H25B,H25C), N26(H26A,H26B,H26C), N27(H27A,H27B,H27C), N28(H28A,H28B,
 H28C), N29(H29A,H29B,H29C), N30(H30A,H30B,H30C), N31(H31A,H31B,H31C), N32(H32A,
 H32B,H32C), N33(H33A,H33B,H33C), N34(H34A,H34B,H34C), N35(H35A,H35B,H35C),
 N36(H36A,H36B,H36C), C25(H25D,H25E,H25F), C26(H26D,H26E,H26F), C27(H27D,H27E,
 H27F), C28(H28D,H28E,H28F), C29(H29D,H29E,H29F), C30(H30D,H30E,H30F), C31(H31D,
 H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,H33F), C34(H34D,H34E,H34F),
 C35(H35D,H35E,H35F), C36(H36D,H36E,H36F)
;
_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 0.500000 0.000000 0.500000 0.0392(3) Uani 1 2 d S . P . .
Fe2 Fe 0.500000 0.500000 0.500000 0.0366(3) Uani 1 2 d S . P . .
Fe3 Fe 0.500000 0.500000 1.000000 0.0410(3) Uani 1 2 d S . P . .
Fe4 Fe 0.500000 1.000000 1.000000 0.0474(3) Uani 1 2 d S . P . .
Fe5 Fe 1.00027(6) 0.25862(6) 0.74691(6) 0.0434(2) Uani 1 1 d . . . . .
Fe6 Fe 0.98249(6) 0.24810(6) 0.26474(6) 0.0399(2) Uani 1 1 d . . . . .
N1 N 0.3005(4) 0.0229(4) 0.4373(4) 0.0638(14) Uani 1 1 d . . . . .
N2 N 0.5892(4) 0.1035(4) 0.2945(4) 0.0823(18) Uani 1 1 d . . . . .
N3 N 0.4194(4) 0.1898(4) 0.5109(4) 0.0816(18) Uani 1 1 d . . . . .
N4 N 0.3036(4) 0.4338(4) 0.5248(4) 0.0625(14) Uani 1 1 d . . . . .
N5 N 0.4319(4) 0.4971(4) 0.6934(4) 0.0796(18) Uani 1 1 d . . . . .
N6 N 0.6033(4) 0.2912(4) 0.5828(4) 0.0746(17) Uani 1 1 d . . . . .
N7 N 0.5237(4) 0.6674(4) 0.8028(4) 0.0728(16) Uani 1 1 d . . . . .
N8 N 0.5809(5) 0.3470(4) 0.9326(4) 0.0862(19) Uani 1 1 d . . . . .
N9 N 0.7053(4) 0.4863(4) 1.0464(5) 0.0852(19) Uani 1 1 d . . . . .
N10 N 0.5234(4) 0.8967(4) 0.8817(4) 0.0822(18) Uani 1 1 d . . . . .
N11 N 0.4716(4) 1.1906(4) 0.8217(4) 0.0780(18) Uani 1 1 d . . . . .
N12 N 0.7192(4) 1.0195(5) 0.9505(5) 0.108(2) Uani 1 1 d . . . . .
N13 N 0.9171(4) 0.4678(4) 0.6183(4) 0.0699(16) Uani 1 1 d . . . . .
N14 N 0.8608(5) 0.2749(4) 0.9156(4) 0.089(2) Uani 1 1 d . . . . .
N15 N 1.1681(5) 0.3328(4) 0.7696(5) 0.088(2) Uani 1 1 d . . . . .
N16 N 1.0829(4) 0.0541(4) 0.8794(4) 0.0835(19) Uani 1 1 d . . . . .
N17 N 1.1297(5) 0.2371(4) 0.5787(4) 0.091(2) Uani 1 1 d . . . . .
N18 N 0.8448(4) 0.1722(4) 0.7235(4) 0.0756(17) Uani 1 1 d . . . . .
N19 N 0.8954(4) 0.1319(4) 0.4696(4) 0.0742(16) Uani 1 1 d . . . . .
N20 N 0.8523(5) 0.4338(4) 0.2575(4) 0.0807(18) Uani 1 1 d . . . . .
N21 N 0.8198(4) 0.2374(4) 0.1758(4) 0.0703(16) Uani 1 1 d . . . . .
N22 N 1.0773(4) 0.3564(4) 0.0603(4) 0.0717(16) Uani 1 1 d . . . . .
N23 N 1.1005(5) 0.0573(4) 0.2744(5) 0.098(2) Uani 1 1 d . . . . .
N24 N 1.1407(5) 0.2730(5) 0.3488(4) 0.095(2) Uani 1 1 d . . . . .
N25 N 0.6804(4) 0.1926(4) 0.1031(4) 0.0719(16) Uani 1 1 d . . . . .
H25A H 0.657172 0.233298 0.048913 0.086 Uiso 1 1 calc R U . . .
H25B H 0.718148 0.219847 0.115828 0.086 Uiso 1 1 calc R U . . .
H25C H 0.629919 0.176009 0.148491 0.086 Uiso 1 1 calc R U . . .
N26 N 0.1206(3) 0.5334(3) 0.5854(3) 0.0593(14) Uani 1 1 d . . . . .
H26A H 0.171979 0.496706 0.569648 0.071 Uiso 1 1 calc R U . . .
H26B H 0.064400 0.519571 0.583133 0.071 Uiso 1 1 calc R U . . .
H26C H 0.122433 0.523231 0.643134 0.071 Uiso 1 1 calc R U . . .
N27 N 0.7369(3) 0.1082(3) 0.6383(3) 0.0477(12) Uani 1 1 d . . . . .
H27A H 0.757722 0.078876 0.602446 0.057 Uiso 1 1 calc R U . . .
H27B H 0.788662 0.111055 0.658629 0.057 Uiso 1 1 calc R U . . .
H27C H 0.705903 0.166736 0.605178 0.057 Uiso 1 1 calc R U . . .
N28 N 0.6517(4) 0.2673(4) 0.8051(5) 0.088(2) Uani 1 1 d . . . . .
H28A H 0.596438 0.259105 0.794420 0.105 Uiso 1 1 calc R U . . .
H28B H 0.641336 0.267902 0.860032 0.105 Uiso 1 1 calc R U . . .
H28C H 0.700363 0.219924 0.805865 0.105 Uiso 1 1 calc R U . . .
N29 N 0.3578(5) 0.6700(5) 0.7182(5) 0.096(2) Uani 1 1 d . . . . .
H29A H 0.370116 0.612579 0.721181 0.116 Uiso 1 1 calc R U . . .
H29B H 0.302892 0.675217 0.756382 0.116 Uiso 1 1 calc R U . . .
H29C H 0.408568 0.678247 0.735520 0.116 Uiso 1 1 calc R U . . .
N30 N 0.3606(4) 1.2225(3) 0.6783(4) 0.0653(15) Uani 1 1 d . . . . .
H30A H 0.387000 1.227676 0.621825 0.078 Uiso 1 1 calc R U . . .
H30B H 0.406022 1.226376 0.705289 0.078 Uiso 1 1 calc R U . . .
H30C H 0.309293 1.269108 0.672822 0.078 Uiso 1 1 calc R U . . .
N31 N 0.6295(4) 0.8137(3) 0.7641(3) 0.0571(13) Uani 1 1 d . . . . .
H31A H 0.663257 0.845249 0.708669 0.068 Uiso 1 1 calc R U . . .
H31B H 0.590351 0.854739 0.783363 0.068 Uiso 1 1 calc R U . . .
H31C H 0.592568 0.779997 0.759139 0.068 Uiso 1 1 calc R U . . .
N32 N 0.8906(4) 0.4119(4) 0.9666(4) 0.0671(15) Uani 1 1 d . . . . .
H32A H 0.879464 0.357897 0.972918 0.081 Uiso 1 1 calc R U . . .
H32B H 0.839867 0.435478 0.997099 0.081 Uiso 1 1 calc R U . . .
H32C H 0.946013 0.400814 0.990278 0.081 Uiso 1 1 calc R U . . .
N33 N 1.1118(4) 0.0772(4) 0.5398(4) 0.0765(17) Uani 1 1 d . . . . .
H33A H 1.154422 0.061492 0.498524 0.092 Uiso 1 1 calc R U . . .
H33B H 1.111589 0.137389 0.524658 0.092 Uiso 1 1 calc R U . . .
H33C H 1.051246 0.070164 0.539408 0.092 Uiso 1 1 calc R U . . .
N34 N 1.2431(4) 0.3579(4) 0.4129(4) 0.0636(14) Uani 1 1 d . . . . .
H34A H 1.207878 0.326724 0.402350 0.076 Uiso 1 1 calc R U . . .
H34B H 1.202423 0.402532 0.426054 0.076 Uiso 1 1 calc R U . . .
H34C H 1.276618 0.317384 0.460998 0.076 Uiso 1 1 calc R U . . .
N35 N 1.2658(6) 0.3932(5) 0.8635(5) 0.146(4) Uani 1 1 d D . . . .
H35A H 1.298122 0.409138 0.806063 0.175 Uiso 1 1 calc R U . . .
H35B H 1.263693 0.438272 0.879644 0.175 Uiso 1 1 calc R U . . .
H35C H 1.204355 0.387236 0.864685 0.175 Uiso 1 1 calc R U . . .
N36 N 0.9161(4) 0.9607(4) 0.8988(4) 0.0769(17) Uani 1 1 d . . . . .
H36A H 0.922150 0.974237 0.838825 0.092 Uiso 1 1 calc R U . . .
H36B H 0.961081 0.984978 0.906617 0.092 Uiso 1 1 calc R U . . .
H36C H 0.855609 0.985616 0.915776 0.092 Uiso 1 1 calc R U . . .
C1 C 0.3747(4) 0.0126(4) 0.4619(4) 0.0475(14) Uani 1 1 d . . . . .
C2 C 0.5561(4) 0.0649(4) 0.3709(4) 0.0529(15) Uani 1 1 d . . . . .
C3 C 0.4505(4) 0.1193(4) 0.5068(4) 0.0519(15) Uani 1 1 d . . . . .
C4 C 0.3766(4) 0.4584(4) 0.5138(4) 0.0447(13) Uani 1 1 d . . . . .
C5 C 0.4581(4) 0.4959(4) 0.6225(4) 0.0502(15) Uani 1 1 d . . . . .
C6 C 0.5643(4) 0.3686(4) 0.5541(4) 0.0494(15) Uani 1 1 d . . . . .
C7 C 0.5179(4) 0.6035(4) 0.8765(4) 0.0509(15) Uani 1 1 d . . . . .
C8 C 0.5513(4) 0.4062(4) 0.9547(4) 0.0556(16) Uani 1 1 d . . . . .
C9 C 0.6304(5) 0.4921(4) 1.0259(4) 0.0570(16) Uani 1 1 d . . . . .
C10 C 0.5160(4) 0.9335(4) 0.9261(4) 0.0561(16) Uani 1 1 d . . . . .
C11 C 0.4789(4) 1.1200(5) 0.8888(5) 0.0597(17) Uani 1 1 d . . . . .
C12 C 0.6392(4) 1.0088(5) 0.9714(5) 0.0662(19) Uani 1 1 d . . . . .
C13 C 0.9460(4) 0.3903(4) 0.6651(4) 0.0489(14) Uani 1 1 d . . . . .
C14 C 0.9127(5) 0.2689(4) 0.8533(5) 0.0598(17) Uani 1 1 d . . . . .
C15 C 1.1050(5) 0.3060(4) 0.7624(4) 0.0551(16) Uani 1 1 d . . . . .
C16 C 1.0544(4) 0.1289(4) 0.8305(4) 0.0529(15) Uani 1 1 d . . . . .
C17 C 1.0830(5) 0.2480(4) 0.6405(4) 0.0579(17) Uani 1 1 d . . . . .
C18 C 0.9014(4) 0.2063(4) 0.7305(4) 0.0525(15) Uani 1 1 d . . . . .
C19 C 0.9241(4) 0.1762(4) 0.3928(4) 0.0488(14) Uani 1 1 d . . . . .
C20 C 0.9019(5) 0.3640(4) 0.2614(4) 0.0518(15) Uani 1 1 d . . . . .
C21 C 0.8810(4) 0.2380(4) 0.2112(4) 0.0461(14) Uani 1 1 d . . . . .
C22 C 1.0445(4) 0.3156(4) 0.1362(4) 0.0496(15) Uani 1 1 d . . . . .
C23 C 1.0595(5) 0.1282(4) 0.2706(4) 0.0585(17) Uani 1 1 d . . . . .
C24 C 1.0826(5) 0.2648(4) 0.3158(4) 0.0597(17) Uani 1 1 d . . . . .
C25 C 0.7360(6) 0.1131(5) 0.0968(6) 0.096(3) Uani 1 1 d . . . . .
H25D H 0.784553 0.131811 0.042236 0.144 Uiso 1 1 calc R U . . .
H25E H 0.693400 0.078676 0.092026 0.144 Uiso 1 1 calc R U . . .
H25F H 0.768839 0.073384 0.151597 0.144 Uiso 1 1 calc R U . . .
C26 C 0.1256(6) 0.6312(5) 0.5212(5) 0.086(2) Uani 1 1 d . . . . .
H26D H 0.127289 0.641400 0.458546 0.129 Uiso 1 1 calc R U . . .
H26E H 0.184545 0.646993 0.526079 0.129 Uiso 1 1 calc R U . . .
H26F H 0.068389 0.670612 0.536143 0.129 Uiso 1 1 calc R U . . .
C27 C 0.6688(5) 0.0556(4) 0.7180(4) 0.0715(19) Uani 1 1 d . . . . .
H27D H 0.613045 0.052268 0.696140 0.107 Uiso 1 1 calc R U . . .
H27E H 0.646041 0.087380 0.756598 0.107 Uiso 1 1 calc R U . . .
H27F H 0.702254 -0.007455 0.753960 0.107 Uiso 1 1 calc R U . . .
C28 C 0.6786(6) 0.3552(6) 0.7328(5) 0.096(3) Uani 1 1 d . . . . .
H28D H 0.694263 0.352877 0.674100 0.144 Uiso 1 1 calc R U . . .
H28E H 0.735452 0.366151 0.746565 0.144 Uiso 1 1 calc R U . . .
H28F H 0.624247 0.405829 0.729016 0.144 Uiso 1 1 calc R U . . .
C29 C 0.3449(6) 0.7391(5) 0.6265(5) 0.090(2) Uani 1 1 d . . . . .
H29D H 0.406924 0.739584 0.586832 0.135 Uiso 1 1 calc R U . . .
H29E H 0.322275 0.800306 0.624991 0.135 Uiso 1 1 calc R U . . .
H29F H 0.296690 0.724876 0.604672 0.135 Uiso 1 1 calc R U . . .
C30 C 0.3270(5) 1.1310(5) 0.7357(5) 0.082(2) Uani 1 1 d . . . . .
H30D H 0.283518 1.123941 0.703453 0.123 Uiso 1 1 calc R U . . .
H30E H 0.292212 1.128195 0.794201 0.123 Uiso 1 1 calc R U . . .
H30F H 0.383309 1.080809 0.747293 0.123 Uiso 1 1 calc R U . . .
C31 C 0.6979(5) 0.7506(5) 0.8311(5) 0.093(3) Uani 1 1 d . . . . .
H31D H 0.740848 0.707006 0.809851 0.140 Uiso 1 1 calc R U . . .
H31E H 0.661474 0.715714 0.890694 0.140 Uiso 1 1 calc R U . . .
H31F H 0.736892 0.787006 0.837342 0.140 Uiso 1 1 calc R U . . .
C32 C 0.9012(8) 0.4796(6) 0.8685(6) 0.140(4) Uani 1 1 d . . . . .
H32D H 0.961736 0.458750 0.837406 0.210 Uiso 1 1 calc R U . . .
H32E H 0.902978 0.540644 0.862167 0.210 Uiso 1 1 calc R U . . .
H32F H 0.846022 0.484142 0.840693 0.210 Uiso 1 1 calc R U . . .
C33 C 1.1410(7) 0.0168(5) 0.6314(5) 0.100(3) Uani 1 1 d . . . . .
H33D H 1.208493 0.019827 0.630464 0.150 Uiso 1 1 calc R U . . .
H33E H 1.135207 -0.047456 0.650197 0.150 Uiso 1 1 calc R U . . .
H33F H 1.098704 0.037454 0.675032 0.150 Uiso 1 1 calc R U . . .
C34 C 1.3103(6) 0.4006(7) 0.3324(6) 0.122(3) Uani 1 1 d . . . . .
H34D H 1.274063 0.444740 0.280639 0.184 Uiso 1 1 calc R U . . .
H34E H 1.353680 0.352471 0.317797 0.184 Uiso 1 1 calc R U . . .
H34F H 1.348719 0.433627 0.343969 0.184 Uiso 1 1 calc R U . . .
C35 C 1.3144(7) 0.3082(6) 0.9257(6) 0.129(4) Uani 1 1 d D . . . .
H35D H 1.364415 0.280181 0.891752 0.193 Uiso 1 1 calc R U . . .
H35E H 1.267714 0.265924 0.963873 0.193 Uiso 1 1 calc R U . . .
H35F H 1.345037 0.319265 0.964934 0.193 Uiso 1 1 calc R U . . .
C36 C 0.9314(7) 0.8607(5) 0.9547(6) 0.123(4) Uani 1 1 d . . . . .
H36D H 0.991410 0.832662 0.929385 0.184 Uiso 1 1 calc R U . . .
H36E H 0.876397 0.835784 0.955103 0.184 Uiso 1 1 calc R U . . .
H36F H 0.936733 0.845858 1.017550 0.184 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 C1 1.935(6) . ?
Fe1 C1 1.935(6) 2_656 ?
Fe1 C2 1.930(6) 2_656 ?
Fe1 C2 1.930(6) . ?
Fe1 C3 1.948(6) . ?
Fe1 C3 1.948(6) 2_656 ?
Fe2 C4 1.949(6) 2_666 ?
Fe2 C4 1.949(6) . ?
Fe2 C5 1.942(6) . ?
Fe2 C5 1.942(6) 2_666 ?
Fe2 C6 1.934(6) 2_666 ?
Fe2 C6 1.934(6) . ?
Fe3 C7 1.922(6) 2_667 ?
Fe3 C7 1.922(6) . ?
Fe3 C8 1.934(6) 2_667 ?
Fe3 C8 1.934(6) . ?
Fe3 C9 1.937(6) . ?
Fe3 C9 1.937(6) 2_667 ?
Fe4 C10 1.942(6) . ?
Fe4 C10 1.942(6) 2_677 ?
Fe4 C11 1.935(7) . ?
Fe4 C11 1.935(7) 2_677 ?
Fe4 C12 1.930(6) 2_677 ?
Fe4 C12 1.930(6) . ?
Fe5 C13 1.960(6) . ?
Fe5 C14 1.951(7) . ?
Fe5 C15 1.949(6) . ?
Fe5 C16 1.947(6) . ?
Fe5 C17 1.927(7) . ?
Fe5 C18 1.938(6) . ?
Fe6 C19 1.944(6) . ?
Fe6 C20 1.927(6) . ?
Fe6 C21 1.923(6) . ?
Fe6 C22 1.955(6) . ?
Fe6 C23 1.952(7) . ?
Fe6 C24 1.936(6) . ?
N1 C1 1.151(6) . ?
N2 C2 1.142(7) . ?
N3 C3 1.153(7) . ?
N4 C4 1.142(6) . ?
N5 C5 1.151(7) . ?
N6 C6 1.144(6) . ?
N7 C7 1.154(7) . ?
N8 C8 1.147(7) . ?
N9 C9 1.147(7) . ?
N10 C10 1.130(7) . ?
N11 C11 1.146(7) . ?
N12 C12 1.129(7) . ?
N13 C13 1.139(7) . ?
N14 C14 1.145(7) . ?
N15 C15 1.136(7) . ?
N16 C16 1.115(7) . ?
N17 C17 1.145(7) . ?
N18 C18 1.137(7) . ?
N19 C19 1.144(7) . ?
N20 C20 1.156(7) . ?
N21 C21 1.152(6) . ?
N22 C22 1.140(7) . ?
N23 C23 1.134(7) . ?
N24 C24 1.148(7) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 H25C 0.8900 . ?
N25 C25 1.373(8) . ?
N26 H26A 0.8900 . ?
N26 H26B 0.8900 . ?
N26 H26C 0.8900 . ?
N26 C26 1.433(7) . ?
N27 H27A 0.8900 . ?
N27 H27B 0.8900 . ?
N27 H27C 0.8900 . ?
N27 C27 1.455(7) . ?
N28 H28A 0.8900 . ?
N28 H28B 0.8900 . ?
N28 H28C 0.8900 . ?
N28 C28 1.424(8) . ?
N29 H29A 0.8900 . ?
N29 H29B 0.8900 . ?
N29 H29C 0.8900 . ?
N29 C29 1.398(8) . ?
N30 H30A 0.8900 . ?
N30 H30B 0.8900 . ?
N30 H30C 0.8900 . ?
N30 C30 1.459(7) . ?
N31 H31A 0.8900 . ?
N31 H31B 0.8900 . ?
N31 H31C 0.8900 . ?
N31 C31 1.444(7) . ?
N32 H32A 0.8900 . ?
N32 H32B 0.8900 . ?
N32 H32C 0.8900 . ?
N32 C32 1.446(9) . ?
N33 H33A 0.8900 . ?
N33 H33B 0.8900 . ?
N33 H33C 0.8900 . ?
N33 C33 1.433(8) . ?
N34 H34A 0.8900 . ?
N34 H34B 0.8900 . ?
N34 H34C 0.8900 . ?
N34 C34 1.412(8) . ?
N35 H35A 0.8900 . ?
N35 H35B 0.8900 . ?
N35 H35C 0.8900 . ?
N35 C35 1.379(7) . ?
N36 H36A 0.8900 . ?
N36 H36B 0.8900 . ?
N36 H36C 0.8900 . ?
N36 C36 1.419(8) . ?
C25 H25D 0.9600 . ?
C25 H25E 0.9600 . ?
C25 H25F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C28 H28D 0.9600 . ?
C28 H28E 0.9600 . ?
C28 H28F 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C31 H31D 0.9600 . ?
C31 H31E 0.9600 . ?
C31 H31F 0.9600 . ?
C32 H32D 0.9600 . ?
C32 H32E 0.9600 . ?
C32 H32F 0.9600 . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 0.9600 . ?
C34 H34D 0.9600 . ?
C34 H34E 0.9600 . ?
C34 H34F 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C36 H36D 0.9600 . ?
C36 H36E 0.9600 . ?
C36 H36F 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
C1 Fe1 C1 180.0 2_656 . ?
C1 Fe1 C3 88.4(2) 2_656 2_656 ?
C1 Fe1 C3 91.6(2) 2_656 . ?
C1 Fe1 C3 88.4(2) . . ?
C1 Fe1 C3 91.6(2) . 2_656 ?
C2 Fe1 C1 90.8(2) . . ?
C2 Fe1 C1 89.2(2) . 2_656 ?
C2 Fe1 C1 90.8(2) 2_656 2_656 ?
C2 Fe1 C1 89.2(2) 2_656 . ?
C2 Fe1 C2 180.0 2_656 . ?
C2 Fe1 C3 91.8(2) . . ?
C2 Fe1 C3 88.2(2) . 2_656 ?
C2 Fe1 C3 91.8(2) 2_656 2_656 ?
C2 Fe1 C3 88.2(2) 2_656 . ?
C3 Fe1 C3 180.0 . 2_656 ?
C4 Fe2 C4 180.0 . 2_666 ?
C5 Fe2 C4 88.0(2) 2_666 2_666 ?
C5 Fe2 C4 88.0(2) . . ?
C5 Fe2 C4 92.0(2) 2_666 . ?
C5 Fe2 C4 92.0(2) . 2_666 ?
C5 Fe2 C5 180.00(12) . 2_666 ?
C6 Fe2 C4 89.2(2) . . ?
C6 Fe2 C4 90.8(2) 2_666 . ?
C6 Fe2 C4 89.2(2) 2_666 2_666 ?
C6 Fe2 C4 90.8(2) . 2_666 ?
C6 Fe2 C5 91.9(2) 2_666 2_666 ?
C6 Fe2 C5 88.1(2) . 2_666 ?
C6 Fe2 C5 88.1(2) 2_666 . ?
C6 Fe2 C5 91.9(2) . . ?
C6 Fe2 C6 180.0 . 2_666 ?
C7 Fe3 C7 180.0(5) 2_667 . ?
C7 Fe3 C8 87.6(2) 2_667 . ?
C7 Fe3 C8 92.4(2) 2_667 2_667 ?
C7 Fe3 C8 87.6(2) . 2_667 ?
C7 Fe3 C8 92.4(2) . . ?
C7 Fe3 C9 86.9(3) . 2_667 ?
C7 Fe3 C9 86.9(3) 2_667 . ?
C7 Fe3 C9 93.1(3) . . ?
C7 Fe3 C9 93.1(3) 2_667 2_667 ?
C8 Fe3 C8 180.0(4) 2_667 . ?
C8 Fe3 C9 88.9(3) 2_667 . ?
C8 Fe3 C9 91.1(3) . . ?
C8 Fe3 C9 91.1(3) 2_667 2_667 ?
C8 Fe3 C9 88.9(3) . 2_667 ?
C9 Fe3 C9 180.0 2_667 . ?
C10 Fe4 C10 180.0 . 2_677 ?
C11 Fe4 C10 90.3(3) 2_677 . ?
C11 Fe4 C10 89.7(3) . . ?
C11 Fe4 C10 89.7(3) 2_677 2_677 ?
C11 Fe4 C10 90.3(3) . 2_677 ?
C11 Fe4 C11 180.0 . 2_677 ?
C12 Fe4 C10 88.5(3) 2_677 . ?
C12 Fe4 C10 88.5(3) . 2_677 ?
C12 Fe4 C10 91.5(3) 2_677 2_677 ?
C12 Fe4 C10 91.5(3) . . ?
C12 Fe4 C11 92.4(3) . 2_677 ?
C12 Fe4 C11 87.6(3) . . ?
C12 Fe4 C11 92.4(3) 2_677 . ?
C12 Fe4 C11 87.6(3) 2_677 2_677 ?
C12 Fe4 C12 180.0 2_677 . ?
C14 Fe5 C13 89.5(2) . . ?
C15 Fe5 C13 88.3(2) . . ?
C15 Fe5 C14 93.0(3) . . ?
C16 Fe5 C13 178.5(2) . . ?
C16 Fe5 C14 89.4(3) . . ?
C16 Fe5 C15 90.7(2) . . ?
C17 Fe5 C13 90.1(2) . . ?
C17 Fe5 C14 178.1(3) . . ?
C17 Fe5 C15 88.9(3) . . ?
C17 Fe5 C16 91.0(3) . . ?
C17 Fe5 C18 89.0(3) . . ?
C18 Fe5 C13 93.8(2) . . ?
C18 Fe5 C14 89.2(3) . . ?
C18 Fe5 C15 177.0(2) . . ?
C18 Fe5 C16 87.2(2) . . ?
C19 Fe6 C22 177.7(2) . . ?
C19 Fe6 C23 87.8(2) . . ?
C20 Fe6 C19 90.5(2) . . ?
C20 Fe6 C22 91.8(2) . . ?
C20 Fe6 C23 177.7(3) . . ?
C20 Fe6 C24 89.7(3) . . ?
C21 Fe6 C19 93.6(2) . . ?
C21 Fe6 C20 87.8(2) . . ?
C21 Fe6 C22 86.6(2) . . ?
C21 Fe6 C23 90.7(2) . . ?
C21 Fe6 C24 177.3(2) . . ?
C23 Fe6 C22 89.8(2) . . ?
C24 Fe6 C19 87.7(2) . . ?
C24 Fe6 C22 92.3(2) . . ?
C24 Fe6 C23 91.7(3) . . ?
H25A N25 H25B 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
C25 N25 H25A 109.5 . . ?
C25 N25 H25B 109.5 . . ?
C25 N25 H25C 109.5 . . ?
H26A N26 H26B 109.5 . . ?
H26A N26 H26C 109.5 . . ?
H26B N26 H26C 109.5 . . ?
C26 N26 H26A 109.5 . . ?
C26 N26 H26B 109.5 . . ?
C26 N26 H26C 109.5 . . ?
H27A N27 H27B 109.5 . . ?
H27A N27 H27C 109.5 . . ?
H27B N27 H27C 109.5 . . ?
C27 N27 H27A 109.5 . . ?
C27 N27 H27B 109.5 . . ?
C27 N27 H27C 109.5 . . ?
H28A N28 H28B 109.5 . . ?
H28A N28 H28C 109.5 . . ?
H28B N28 H28C 109.5 . . ?
C28 N28 H28A 109.5 . . ?
C28 N28 H28B 109.5 . . ?
C28 N28 H28C 109.5 . . ?
H29A N29 H29B 109.5 . . ?
H29A N29 H29C 109.5 . . ?
H29B N29 H29C 109.5 . . ?
C29 N29 H29A 109.5 . . ?
C29 N29 H29B 109.5 . . ?
C29 N29 H29C 109.5 . . ?
H30A N30 H30B 109.5 . . ?
H30A N30 H30C 109.5 . . ?
H30B N30 H30C 109.5 . . ?
C30 N30 H30A 109.5 . . ?
C30 N30 H30B 109.5 . . ?
C30 N30 H30C 109.5 . . ?
H31A N31 H31B 109.5 . . ?
H31A N31 H31C 109.5 . . ?
H31B N31 H31C 109.5 . . ?
C31 N31 H31A 109.5 . . ?
C31 N31 H31B 109.5 . . ?
C31 N31 H31C 109.5 . . ?
H32A N32 H32B 109.5 . . ?
H32A N32 H32C 109.5 . . ?
H32B N32 H32C 109.5 . . ?
C32 N32 H32A 109.5 . . ?
C32 N32 H32B 109.5 . . ?
C32 N32 H32C 109.5 . . ?
H33A N33 H33B 109.5 . . ?
H33A N33 H33C 109.5 . . ?
H33B N33 H33C 109.5 . . ?
C33 N33 H33A 109.5 . . ?
C33 N33 H33B 109.5 . . ?
C33 N33 H33C 109.5 . . ?
H34A N34 H34B 109.5 . . ?
H34A N34 H34C 109.5 . . ?
H34B N34 H34C 109.5 . . ?
C34 N34 H34A 109.5 . . ?
C34 N34 H34B 109.5 . . ?
C34 N34 H34C 109.5 . . ?
H35A N35 H35B 109.5 . . ?
H35A N35 H35C 109.5 . . ?
H35B N35 H35C 109.5 . . ?
C35 N35 H35A 109.5 . . ?
C35 N35 H35B 109.5 . . ?
C35 N35 H35C 109.5 . . ?
H36A N36 H36B 109.5 . . ?
H36A N36 H36C 109.5 . . ?
H36B N36 H36C 109.5 . . ?
C36 N36 H36A 109.5 . . ?
C36 N36 H36B 109.5 . . ?
C36 N36 H36C 109.5 . . ?
N1 C1 Fe1 178.0(6) . . ?
N2 C2 Fe1 179.9(8) . . ?
N3 C3 Fe1 178.7(6) . . ?
N4 C4 Fe2 177.8(5) . . ?
N5 C5 Fe2 177.4(6) . . ?
N6 C6 Fe2 177.4(6) . . ?
N7 C7 Fe3 176.6(6) . . ?
N8 C8 Fe3 176.4(6) . . ?
N9 C9 Fe3 176.1(6) . . ?
N10 C10 Fe4 178.1(6) . . ?
N11 C11 Fe4 176.5(6) . . ?
N12 C12 Fe4 175.7(7) . . ?
N13 C13 Fe5 177.5(5) . . ?
N14 C14 Fe5 179.6(7) . . ?
N15 C15 Fe5 177.9(7) . . ?
N16 C16 Fe5 178.2(6) . . ?
N17 C17 Fe5 175.9(6) . . ?
N18 C18 Fe5 177.3(6) . . ?
N19 C19 Fe6 175.9(6) . . ?
N20 C20 Fe6 178.1(6) . . ?
N21 C21 Fe6 176.1(5) . . ?
N22 C22 Fe6 177.4(6) . . ?
N23 C23 Fe6 177.0(6) . . ?
N24 C24 Fe6 177.9(6) . . ?
N25 C25 H25D 109.5 . . ?
N25 C25 H25E 109.5 . . ?
N25 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N26 C26 H26D 109.5 . . ?
N26 C26 H26E 109.5 . . ?
N26 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
N27 C27 H27D 109.5 . . ?
N27 C27 H27E 109.5 . . ?
N27 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N28 C28 H28D 109.5 . . ?
N28 C28 H28E 109.5 . . ?
N28 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
N29 C29 H29D 109.5 . . ?
N29 C29 H29E 109.5 . . ?
N29 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
N30 C30 H30D 109.5 . . ?
N30 C30 H30E 109.5 . . ?
N30 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
N31 C31 H31D 109.5 . . ?
N31 C31 H31E 109.5 . . ?
N31 C31 H31F 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
N32 C32 H32D 109.5 . . ?
N32 C32 H32E 109.5 . . ?
N32 C32 H32F 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
N33 C33 H33D 109.5 . . ?
N33 C33 H33E 109.5 . . ?
N33 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
N34 C34 H34D 109.5 . . ?
N34 C34 H34E 109.5 . . ?
N34 C34 H34F 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
N35 C35 H35D 109.5 . . ?
N35 C35 H35E 109.5 . . ?
N35 C35 H35F 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
N36 C36 H36D 109.5 . . ?
N36 C36 H36E 109.5 . . ?
N36 C36 H36F 109.5 . . ?
H36D C36 H36E 109.5 . . ?
H36D C36 H36F 109.5 . . ?
H36E C36 H36F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N25 H25B N21 0.89 2.06 2.921(7) 161.2 . yes
N25 H25C N2 0.89 2.11 2.885(7) 145.0 . yes
N28 H28B N8 0.89 2.08 2.859(8) 146.1 . yes
N30 H30B N11 0.89 2.08 2.900(8) 152.3 . yes
N31 H31B N10 0.89 2.01 2.833(7) 153.3 . yes
N31 H31C N7 0.89 2.04 2.872(7) 155.9 . yes
N32 H32A N14 0.89 2.09 2.901(8) 151.1 . yes
N34 H34A N24 0.89 2.01 2.882(7) 167.3 . yes
N36 H36C N12 0.89 1.89 2.768(8) 168.8 . yes


_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 3.875
_oxdiff_exptl_absorpt_empirical_full_min 0.359
####################################################################### 
# 
# 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_ma_fecn_360k
_database_code_depnum_ccdc_archive 'CCDC 2442255'
loop_
_audit_author_name
_audit_author_address
'Xiaogang chen'
;Nanchang University
China
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 Fe N6, 3(C H6 N)'
_chemical_formula_sum            'C9 H18 Fe N9'
_chemical_formula_weight         308.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Fe '
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3596(6)
_cell_length_b                   14.2547(8)
_cell_length_c                   14.3096(8)
_cell_angle_alpha                81.942(5)
_cell_angle_beta                 74.897(5)
_cell_angle_gamma                88.154(5)
_cell_volume                     1630.01(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    360.01(10)
_cell_measurement_theta_max      70.2940
_cell_measurement_theta_min      3.0260
_shelx_estimated_absorpt_T_max   0.444
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    7.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
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    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17594
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.590
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_min         3.131
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      360.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -49.00   0.50    0.50    --  -60.72 -15.00-180.00   50
  2  ω    -75.00 -44.00   0.50    0.50    --  -60.72 -15.00-120.00   62
  3  ω   -106.00 -54.00   0.50    0.50    --  -60.72 -15.00 -60.00  104
  4  ω    -66.00 -40.00   0.50    0.50    --  -60.72 125.00 -90.00   52
  5  ω    -94.00 -34.00   0.50    0.50    --  -74.06 125.00-180.00  120
  6  ω    -58.00 -28.00   0.50    0.50    --  -60.72 125.00 -30.00   60
  7  ω    -76.00 -42.00   0.50    0.50    --  -79.16 140.00 -19.03   68
  8  ω    -91.00 -39.00   0.50    0.50    --  -79.16 140.00  92.97  104
  9  ω    -96.00 -39.00   0.50    0.50    --  -79.16 117.00  82.62  114
 10  ω    -97.00 -60.00   0.50    0.50    --  -79.16 117.00  -1.20   74
 11  ω    -97.00 -37.00   0.50    0.50    --  -79.16 117.00-104.27  120
 12  ω    -63.00 -38.00   0.50    0.50    --  -79.16 115.00-161.45   50
 13  ω    -97.00 -53.00   0.50    0.50    --  -79.16 116.00-170.27   88
 14  ω    -97.00 -50.00   0.50    0.50    --  -79.16 116.00-129.15   94
 15  ω     42.00 102.00   0.50    0.50    --   60.32  15.00-120.00  120
 16  ω     40.00  79.00   0.50    0.50    --   60.32  15.00-180.00   78
 17  ω     59.00  84.00   0.50    0.50    --   74.97  15.00-150.00   50
 18  ω     57.00  96.00   0.50    0.50    --   74.97  15.00 -90.00   78
 19  ω     44.00  97.00   0.50    0.50    --   60.32  15.00 -60.00  106
 20  ω     55.00 121.00   0.50    0.50    --   75.09  15.00 -30.00  132
 21  ω     56.00 121.00   0.50    0.50    --   74.97  15.00  30.00  130
 22  ω     61.00 119.00   0.50    0.50    --   75.09  15.00  90.00  116
 23  ω     58.00 120.00   0.50    0.50    --   75.09  15.00 150.00  124
 24  ω     67.00  92.00   0.50    0.50    --   79.79-104.00 149.91   50
 25  ω     38.00  64.00   0.50    0.50    --   74.97-125.00 150.00   52
 26  ω     22.00  67.00   0.50    0.50    --   60.32-125.00 120.00   90
 27  ω     47.00  74.00   0.50    0.50    --   74.97-125.00  60.00   54
 28  ω     65.00  97.00   0.50    0.50    --   74.97-125.00   0.00   64
 29  ω     22.00  71.00   0.50    0.50    --   60.32-125.00 -30.00   98
 30  ω     32.00  71.00   0.50    0.50    --   74.97-125.00-120.00   78
 31  ω     39.00  99.00   0.50    0.50    --   74.97-125.00-150.00  120
 32  ω     67.00  92.00   0.50    0.50    --   79.79-104.00-145.06   50
 33  ω     38.00  98.00   0.50    0.50    --   79.79-118.00  21.65  120
 34  ω     54.00  99.00   0.50    0.50    --   74.97-125.00 120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0725064000
_diffrn_orient_matrix_UB_12      0.0395487000
_diffrn_orient_matrix_UB_13      0.0751515000
_diffrn_orient_matrix_UB_21      0.1602850000
_diffrn_orient_matrix_UB_22      -0.0564301000
_diffrn_orient_matrix_UB_23      -0.0330904000
_diffrn_orient_matrix_UB_31      0.0740757000
_diffrn_orient_matrix_UB_32      0.0846602000
_diffrn_orient_matrix_UB_33      -0.0769983000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3752
_reflns_number_total             5627
_reflns_odcompleteness_completeness 98.00
_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 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1190
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1194P)²+7.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2834
_refine_ls_wR_factor_ref         0.3084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N17B-C17B = N17A-C17A = N18-C18 = N15-C15B = N15-C15A = N14-C14 = N13A-C13B =
 N13B-C13A = N16-C16B = N16-C16A
 1.45 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C17B \\sim N17A \\sim C17A \\sim N18 \\sim C18 \\sim N17B \\sim N16 \\sim C16B
\\sim C16A \\sim N13B \\sim C13B \\sim C13A \\sim N13A \\sim N14 \\sim C14
\\sim N15 \\sim C15B \\sim C15A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: N13B(0.5) H13A(0.5) H13B(0.5) H13C(0.5) H15D(0.5) H15E(0.5)
 H15F(0.5) H15A(0.5) H15B(0.5) H15C(0.5) H16D(0.5) H16E(0.5) H16F(0.5)
 H16A(0.5) H16B(0.5) H16C(0.5) N17B(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
 C13B(0.5) H13G(0.5) H13H(0.5) H13I(0.5) C15B(0.5) H15G(0.5) H15H(0.5)
 H15I(0.5) C16B(0.5) H16G(0.5) H16H(0.5) H16I(0.5) C17B(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) N17A(0.5) H17G(0.5) H17H(0.5) H17I(0.5) C17A(0.5)
 H17J(0.5) H17K(0.5) H17L(0.5) C15A(0.5) H15J(0.5) H15K(0.5) H15L(0.5)
 C16A(0.5) H16J(0.5) H16K(0.5) H16L(0.5) C13A(0.5) H13D(0.5) H13E(0.5)
 H13F(0.5) N13A(0.5) H13J(0.5) H13K(0.5) H13L(0.5)
4.a Idealised Me refined as rotating group:
 N13B(H13A,H13B,H13C), N14(H14A,H14B,H14C), N15(H15D,H15E,H15F), N15(H15A,H15B,
 H15C), N16(H16D,H16E,H16F), N16(H16A,H16B,H16C), N17B(H17A,H17B,H17C),
 N18(H18A,H18B,H18C), C13B(H13G,H13H,H13I), C14(H14D,H14E,H14F), C15B(H15G,H15H,
 H15I), C16B(H16G,H16H,H16I), C17B(H17D,H17E,H17F), C18(H18D,H18E,H18F),
 N17A(H17G,H17H,H17I), C17A(H17J,H17K,H17L), C15A(H15J,H15K,H15L), C16A(H16J,
 H16K,H16L), C13A(H13D,H13E,H13F), N13A(H13J,H13K,H13L)
;
_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 0.500000 0.500000 0.500000 0.0545(5) Uani 1 2 d S . P . .
Fe2 Fe 0.26988(17) 0.75828(9) 0.97491(9) 0.0534(4) Uani 1 1 d . . . . .
Fe3 Fe 1.000000 1.000000 0.500000 0.0486(5) Uani 1 2 d S . P . .
N1 N 0.6983(13) 0.3152(6) 0.4825(8) 0.102(3) Uani 1 1 d . . . . .
N2 N 0.4879(18) 0.4787(9) 0.7181(8) 0.138(5) Uani 1 1 d . . . . .
N3 N 0.8156(12) 0.6187(7) 0.4587(9) 0.110(4) Uani 1 1 d . . . . .
N4 N 0.2068(19) 0.5666(7) 1.1079(8) 0.146(5) Uani 1 1 d . . . . .
N5 N 0.1009(17) 0.6827(10) 0.8356(9) 0.141(5) Uani 1 1 d . . . . .
N6 N -0.0534(14) 0.8503(9) 1.0782(9) 0.128(4) Uani 1 1 d . . . . .
N7 N 0.344(2) 0.9372(9) 0.8286(10) 0.173(7) Uani 1 1 d . . . . .
N8 N 0.4588(17) 0.8434(10) 1.0986(9) 0.142(5) Uani 1 1 d . . . . .
N9 N 0.5893(17) 0.6661(11) 0.8734(11) 0.165(6) Uani 1 1 d . . . . .
N10 N 0.9175(14) 0.8027(6) 0.6212(8) 0.108(4) Uani 1 1 d . . . . .
N11 N 0.6555(12) 1.0713(7) 0.6029(8) 0.110(4) Uani 1 1 d . . . . .
N12 N 1.1310(19) 1.0553(9) 0.6638(11) 0.142(5) Uani 1 1 d . . . . .
N13B N 0.646(4) 0.157(3) 0.363(4) 0.111(7) Uani 0.5 1 d D U P A 1
H13A H 0.689211 0.137063 0.305292 0.133 Uiso 0.5 1 calc R U P A 1
H13B H 0.628770 0.107369 0.409768 0.133 Uiso 0.5 1 calc R U P A 1
H13C H 0.714733 0.197491 0.373986 0.133 Uiso 0.5 1 calc R U P A 1
N14 N 0.9210(10) 0.2533(6) 0.6025(6) 0.077(2) Uani 1 1 d D U . . .
H14A H 0.855791 0.270285 0.562827 0.093 Uiso 1 1 calc R U . . .
H14B H 0.946034 0.192157 0.601849 0.093 Uiso 1 1 calc R U . . .
H14C H 1.013688 0.287674 0.582235 0.093 Uiso 1 1 calc R U . . .
N15 N 0.8744(12) 0.6101(6) 0.7315(7) 0.099(3) Uani 1 1 d D U . . .
H15D H 0.870111 0.667540 0.698732 0.119 Uiso 0.5 1 calc R U P B 2
H15E H 0.949470 0.609734 0.765706 0.119 Uiso 0.5 1 calc R U P B 2
H15F H 0.775547 0.594950 0.772039 0.119 Uiso 0.5 1 calc R U P B 2
H15A H 0.788529 0.619675 0.705465 0.119 Uiso 0.5 1 calc R U P C 1
H15B H 0.923347 0.665205 0.729059 0.119 Uiso 0.5 1 calc R U P C 1
H15C H 0.839185 0.583592 0.793476 0.119 Uiso 0.5 1 calc R U P C 1
N16 N 0.3542(16) 0.4564(9) 0.9189(8) 0.135(4) Uani 1 1 d D U . . .
H16D H 0.427152 0.447738 0.863244 0.163 Uiso 0.5 1 calc R U P D 2
H16E H 0.404456 0.449663 0.967166 0.163 Uiso 0.5 1 calc R U P D 2
H16F H 0.312144 0.514474 0.913106 0.163 Uiso 0.5 1 calc R U P D 2
H16A H 0.417649 0.483441 0.862076 0.163 Uiso 0.5 1 calc R U P E 1
H16B H 0.399333 0.401941 0.937519 0.163 Uiso 0.5 1 calc R U P E 1
H16C H 0.345962 0.494930 0.963840 0.163 Uiso 0.5 1 calc R U P E 1
N17B N -0.175(5) 0.896(2) 0.859(2) 0.167(9) Uani 0.5 1 d D U P F 2
H17A H -0.177883 0.926022 0.800329 0.200 Uiso 0.5 1 calc R U P F 2
H17B H -0.238108 0.843961 0.872291 0.200 Uiso 0.5 1 calc R U P F 2
H17C H -0.070672 0.878869 0.857458 0.200 Uiso 0.5 1 calc R U P F 2
N18 N 0.3669(9) 1.1342(4) 0.7519(5) 0.0635(19) Uani 1 1 d D U . . .
H18A H 0.446911 1.104725 0.712606 0.076 Uiso 1 1 calc R U . . .
H18B H 0.271099 1.104242 0.761408 0.076 Uiso 1 1 calc R U . . .
H18C H 0.390795 1.134322 0.808957 0.076 Uiso 1 1 calc R U . . .
C1 C 0.6248(12) 0.3832(7) 0.4890(8) 0.075(3) Uani 1 1 d . . . . .
C2 C 0.4933(13) 0.4883(8) 0.6365(8) 0.081(3) Uani 1 1 d . . . . .
C3 C 0.6992(13) 0.5741(7) 0.4719(8) 0.076(3) Uani 1 1 d . . . . .
C4 C 0.2286(15) 0.6389(8) 1.0613(8) 0.087(3) Uani 1 1 d . . . . .
C5 C 0.1628(16) 0.7096(9) 0.8880(8) 0.089(3) Uani 1 1 d . . . . .
C6 C 0.0657(14) 0.8151(7) 1.0433(8) 0.081(3) Uani 1 1 d . . . . .
C7 C 0.3161(16) 0.8715(8) 0.8835(8) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.3842(15) 0.8112(8) 1.0556(8) 0.085(3) Uani 1 1 d . . . . .
C9 C 0.4734(15) 0.7025(9) 0.9090(9) 0.097(4) Uani 1 1 d . . . . .
C10 C 0.9493(12) 0.8759(7) 0.5766(7) 0.069(3) Uani 1 1 d . . . . .
C11 C 0.7826(12) 1.0453(7) 0.5655(8) 0.070(3) Uani 1 1 d . . . . .
C12 C 1.0835(14) 1.0354(7) 0.6028(9) 0.080(3) Uani 1 1 d . . . . .
C13B C 0.506(4) 0.162(2) 0.379(3) 0.108(7) Uani 0.5 1 d D U P G 2
H13G H 0.456405 0.207016 0.338281 0.162 Uiso 0.5 1 calc R U P G 2
H13H H 0.452628 0.166190 0.446424 0.162 Uiso 0.5 1 calc R U P G 2
H13I H 0.492616 0.099412 0.365152 0.162 Uiso 0.5 1 calc R U P G 2
C14 C 0.8363(17) 0.2689(11) 0.7002(8) 0.123(5) Uani 1 1 d D U . . .
H14D H 0.800934 0.333682 0.699887 0.185 Uiso 1 1 calc R U . . .
H14E H 0.910013 0.255780 0.741811 0.185 Uiso 1 1 calc R U . . .
H14F H 0.741542 0.227777 0.724100 0.185 Uiso 1 1 calc R U . . .
C15B C 0.919(4) 0.543(2) 0.665(3) 0.109(8) Uani 0.5 1 d D U P H 2
H15G H 0.847171 0.549627 0.621895 0.163 Uiso 0.5 1 calc R U P H 2
H15H H 0.908665 0.480307 0.700336 0.163 Uiso 0.5 1 calc R U P H 2
H15I H 1.031629 0.554115 0.627291 0.163 Uiso 0.5 1 calc R U P H 2
C16B C 0.226(4) 0.389(2) 0.940(2) 0.127(8) Uani 0.5 1 d D U P I 2
H16G H 0.260076 0.339511 0.900347 0.191 Uiso 0.5 1 calc R U P I 2
H16H H 0.128955 0.419329 0.925962 0.191 Uiso 0.5 1 calc R U P I 2
H16I H 0.202069 0.363346 1.007692 0.191 Uiso 0.5 1 calc R U P I 2
C17B C -0.235(5) 0.957(3) 0.932(3) 0.152(9) Uani 0.5 1 d D U P F 2
H17D H -0.233131 1.021649 0.901762 0.228 Uiso 0.5 1 calc R U P F 2
H17E H -0.165180 0.951330 0.976728 0.228 Uiso 0.5 1 calc R U P F 2
H17F H -0.346270 0.939465 0.967955 0.228 Uiso 0.5 1 calc R U P F 2
C18 C 0.3540(16) 1.2304(7) 0.7077(10) 0.107(4) Uani 1 1 d D U . . .
H18D H 0.360093 1.231231 0.639610 0.160 Uiso 1 1 calc R U . . .
H18E H 0.443220 1.267473 0.714314 0.160 Uiso 1 1 calc R U . . .
H18F H 0.250111 1.256491 0.739539 0.160 Uiso 1 1 calc R U . . .
N17A N -0.236(5) 0.941(2) 0.848(3) 0.172(9) Uani 0.5 1 d D U P J 1
H17G H -0.204208 0.893936 0.813076 0.206 Uiso 0.5 1 calc R U P J 1
H17H H -0.264666 0.990754 0.810794 0.206 Uiso 0.5 1 calc R U P J 1
H17I H -0.321476 0.922857 0.898373 0.206 Uiso 0.5 1 calc R U P J 1
C17A C -0.103(5) 0.967(3) 0.883(3) 0.162(9) Uani 0.5 1 d D U P J 1
H17J H -0.004237 0.935007 0.853615 0.243 Uiso 0.5 1 calc R U P J 1
H17K H -0.128971 0.950538 0.952945 0.243 Uiso 0.5 1 calc R U P J 1
H17L H -0.084905 1.034646 0.867255 0.243 Uiso 0.5 1 calc R U P J 1
C15A C 0.989(4) 0.549(2) 0.678(3) 0.106(8) Uani 0.5 1 d D U P H 1
H15J H 0.964850 0.545495 0.616981 0.158 Uiso 0.5 1 calc R U P H 1
H15K H 0.981316 0.486945 0.715257 0.158 Uiso 0.5 1 calc R U P H 1
H15L H 1.099511 0.573380 0.666724 0.158 Uiso 0.5 1 calc R U P H 1
C16A C 0.195(3) 0.439(3) 0.908(3) 0.127(8) Uani 0.5 1 d D U P I 1
H16J H 0.163162 0.491154 0.867039 0.191 Uiso 0.5 1 calc R U P I 1
H16K H 0.117024 0.432096 0.971446 0.191 Uiso 0.5 1 calc R U P I 1
H16L H 0.197061 0.381905 0.879707 0.191 Uiso 0.5 1 calc R U P I 1
C13A C 0.490(5) 0.203(2) 0.362(3) 0.106(7) Uani 0.5 1 d D U P A 1
H13D H 0.483265 0.219846 0.295624 0.159 Uiso 0.5 1 calc R U P A 1
H13E H 0.481778 0.259261 0.392766 0.159 Uiso 0.5 1 calc R U P A 1
H13F H 0.400052 0.160832 0.396756 0.159 Uiso 0.5 1 calc R U P A 1
N13A N 0.683(4) 0.184(3) 0.359(4) 0.108(7) Uani 0.5 1 d D U P G 2
H13J H 0.717479 0.216541 0.300067 0.129 Uiso 0.5 1 calc R U P G 2
H13K H 0.739265 0.130086 0.362523 0.129 Uiso 0.5 1 calc R U P G 2
H13L H 0.698357 0.218064 0.403744 0.129 Uiso 0.5 1 calc R U P G 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
Fe1 C1 1.939(10) . ?
Fe1 C1 1.939(10) 2_666 ?
Fe1 C2 1.923(12) . ?
Fe1 C2 1.923(12) 2_666 ?
Fe1 C3 1.922(11) . ?
Fe1 C3 1.922(11) 2_666 ?
Fe2 C4 1.942(11) . ?
Fe2 C5 1.922(12) . ?
Fe2 C6 1.947(10) . ?
Fe2 C7 1.911(11) . ?
Fe2 C8 1.919(12) . ?
Fe2 C9 1.924(11) . ?
Fe3 C10 1.943(11) 2_776 ?
Fe3 C10 1.943(10) . ?
Fe3 C11 1.950(10) 2_776 ?
Fe3 C11 1.950(10) . ?
Fe3 C12 1.916(12) 2_776 ?
Fe3 C12 1.916(12) . ?
N1 C1 1.133(11) . ?
N2 C2 1.147(14) . ?
N3 C3 1.139(12) . ?
N4 C4 1.137(13) . ?
N5 C5 1.127(14) . ?
N6 C6 1.128(13) . ?
N7 C7 1.123(14) . ?
N8 C8 1.130(14) . ?
N9 C9 1.119(14) . ?
N10 C10 1.144(12) . ?
N11 C11 1.135(12) . ?
N12 C12 1.121(14) . ?
N13B H13A 0.8900 . ?
N13B H13B 0.8900 . ?
N13B H13C 0.8900 . ?
N13B C13A 1.444(19) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 H14C 0.8900 . ?
N14 C14 1.438(11) . ?
N15 H15D 0.8900 . ?
N15 H15E 0.8900 . ?
N15 H15F 0.8900 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 H15C 0.8900 . ?
N15 C15B 1.416(18) . ?
N15 C15A 1.417(17) . ?
N16 H16D 0.8900 . ?
N16 H16E 0.8900 . ?
N16 H16F 0.8900 . ?
N16 H16A 0.8900 . ?
N16 H16B 0.8900 . ?
N16 H16C 0.8900 . ?
N16 C16B 1.402(17) . ?
N16 C16A 1.410(18) . ?
N17B H17A 0.8900 . ?
N17B H17B 0.8900 . ?
N17B H17C 0.8900 . ?
N17B C17B 1.450(19) . ?
N18 H18A 0.8900 . ?
N18 H18B 0.8900 . ?
N18 H18C 0.8900 . ?
N18 C18 1.440(10) . ?
C13B H13G 0.9600 . ?
C13B H13H 0.9600 . ?
C13B H13I 0.9600 . ?
C13B N13A 1.465(19) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C15B H15G 0.9600 . ?
C15B H15H 0.9600 . ?
C15B H15I 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
N17A H17G 0.8900 . ?
N17A H17H 0.8900 . ?
N17A H17I 0.8900 . ?
N17A C17A 1.41(2) . ?
C17A H17J 0.9600 . ?
C17A H17K 0.9600 . ?
C17A H17L 0.9600 . ?
C15A H15J 0.9600 . ?
C15A H15K 0.9600 . ?
C15A H15L 0.9600 . ?
C16A H16J 0.9600 . ?
C16A H16K 0.9600 . ?
C16A H16L 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
N13A H13J 0.8900 . ?
N13A H13K 0.8900 . ?
N13A H13L 0.8900 . ?

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
C1 Fe1 C1 180.0 2_666 . ?
C2 Fe1 C1 89.9(5) 2_666 . ?
C2 Fe1 C1 90.1(5) . . ?
C2 Fe1 C1 90.1(5) 2_666 2_666 ?
C2 Fe1 C1 89.9(5) . 2_666 ?
C2 Fe1 C2 180.00(6) 2_666 . ?
C3 Fe1 C1 88.2(4) 2_666 . ?
C3 Fe1 C1 88.2(4) . 2_666 ?
C3 Fe1 C1 91.8(4) 2_666 2_666 ?
C3 Fe1 C1 91.8(4) . . ?
C3 Fe1 C2 91.3(5) . 2_666 ?
C3 Fe1 C2 88.7(5) 2_666 2_666 ?
C3 Fe1 C2 91.3(5) 2_666 . ?
C3 Fe1 C2 88.7(5) . . ?
C3 Fe1 C3 180.0 2_666 . ?
C4 Fe2 C6 93.5(5) . . ?
C5 Fe2 C4 89.8(5) . . ?
C5 Fe2 C6 92.3(5) . . ?
C5 Fe2 C9 88.7(6) . . ?
C7 Fe2 C4 176.5(5) . . ?
C7 Fe2 C5 88.0(5) . . ?
C7 Fe2 C6 89.3(5) . . ?
C7 Fe2 C8 89.2(5) . . ?
C7 Fe2 C9 90.9(5) . . ?
C8 Fe2 C4 92.9(5) . . ?
C8 Fe2 C5 176.9(5) . . ?
C8 Fe2 C6 89.1(5) . . ?
C8 Fe2 C9 90.0(6) . . ?
C9 Fe2 C4 86.4(5) . . ?
C9 Fe2 C6 179.1(6) . . ?
C10 Fe3 C10 180.0 2_776 . ?
C10 Fe3 C11 89.9(4) 2_776 . ?
C10 Fe3 C11 90.1(4) 2_776 2_776 ?
C10 Fe3 C11 89.9(4) . 2_776 ?
C10 Fe3 C11 90.1(4) . . ?
C11 Fe3 C11 180.0 2_776 . ?
C12 Fe3 C10 88.0(4) 2_776 2_776 ?
C12 Fe3 C10 92.0(4) . 2_776 ?
C12 Fe3 C10 92.0(4) 2_776 . ?
C12 Fe3 C10 88.0(4) . . ?
C12 Fe3 C11 91.5(5) 2_776 . ?
C12 Fe3 C11 88.5(5) . . ?
C12 Fe3 C11 88.5(5) 2_776 2_776 ?
C12 Fe3 C11 91.5(5) . 2_776 ?
C12 Fe3 C12 180.0 2_776 . ?
H13A N13B H13B 109.5 . . ?
H13A N13B H13C 109.5 . . ?
H13B N13B H13C 109.5 . . ?
C13A N13B H13A 109.5 . . ?
C13A N13B H13B 109.5 . . ?
C13A N13B H13C 109.5 . . ?
H14A N14 H14B 109.5 . . ?
H14A N14 H14C 109.5 . . ?
H14B N14 H14C 109.5 . . ?
C14 N14 H14A 109.5 . . ?
C14 N14 H14B 109.5 . . ?
C14 N14 H14C 109.5 . . ?
H15D N15 H15E 109.5 . . ?
H15D N15 H15F 109.5 . . ?
H15E N15 H15F 109.5 . . ?
H15A N15 H15B 109.5 . . ?
H15A N15 H15C 109.5 . . ?
H15B N15 H15C 109.5 . . ?
C15B N15 H15D 109.5 . . ?
C15B N15 H15E 109.5 . . ?
C15B N15 H15F 109.5 . . ?
C15A N15 H15A 109.5 . . ?
C15A N15 H15B 109.5 . . ?
C15A N15 H15C 109.5 . . ?
H16D N16 H16E 109.5 . . ?
H16D N16 H16F 109.5 . . ?
H16E N16 H16F 109.5 . . ?
H16A N16 H16B 109.5 . . ?
H16A N16 H16C 109.5 . . ?
H16B N16 H16C 109.5 . . ?
C16B N16 H16D 109.5 . . ?
C16B N16 H16E 109.5 . . ?
C16B N16 H16F 109.5 . . ?
C16A N16 H16A 109.5 . . ?
C16A N16 H16B 109.5 . . ?
C16A N16 H16C 109.5 . . ?
H17A N17B H17B 109.5 . . ?
H17A N17B H17C 109.5 . . ?
H17B N17B H17C 109.5 . . ?
C17B N17B H17A 109.5 . . ?
C17B N17B H17B 109.5 . . ?
C17B N17B H17C 109.5 . . ?
H18A N18 H18B 109.5 . . ?
H18A N18 H18C 109.5 . . ?
H18B N18 H18C 109.5 . . ?
C18 N18 H18A 109.5 . . ?
C18 N18 H18B 109.5 . . ?
C18 N18 H18C 109.5 . . ?
N1 C1 Fe1 179.7(10) . . ?
N2 C2 Fe1 178.1(12) . . ?
N3 C3 Fe1 177.5(12) . . ?
N4 C4 Fe2 176.6(11) . . ?
N5 C5 Fe2 178.6(12) . . ?
N6 C6 Fe2 176.3(11) . . ?
N7 C7 Fe2 178.9(13) . . ?
N8 C8 Fe2 176.1(12) . . ?
N9 C9 Fe2 176.7(14) . . ?
N10 C10 Fe3 179.0(11) . . ?
N11 C11 Fe3 179.3(12) . . ?
N12 C12 Fe3 179.1(14) . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
N13A C13B H13G 109.5 . . ?
N13A C13B H13H 109.5 . . ?
N13A C13B H13I 109.5 . . ?
N14 C14 H14D 109.5 . . ?
N14 C14 H14E 109.5 . . ?
N14 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N15 C15B H15G 109.5 . . ?
N15 C15B H15H 109.5 . . ?
N15 C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
N16 C16B H16G 109.5 . . ?
N16 C16B H16H 109.5 . . ?
N16 C16B H16I 109.5 . . ?
H16G C16B H16H 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
N17B C17B H17D 109.5 . . ?
N17B C17B H17E 109.5 . . ?
N17B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
N18 C18 H18D 109.5 . . ?
N18 C18 H18E 109.5 . . ?
N18 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
H17G N17A H17H 109.5 . . ?
H17G N17A H17I 109.5 . . ?
H17H N17A H17I 109.5 . . ?
C17A N17A H17G 109.5 . . ?
C17A N17A H17H 109.5 . . ?
C17A N17A H17I 109.5 . . ?
N17A C17A H17J 109.5 . . ?
N17A C17A H17K 109.5 . . ?
N17A C17A H17L 109.5 . . ?
H17J C17A H17K 109.5 . . ?
H17J C17A H17L 109.5 . . ?
H17K C17A H17L 109.5 . . ?
N15 C15A H15J 109.5 . . ?
N15 C15A H15K 109.5 . . ?
N15 C15A H15L 109.5 . . ?
H15J C15A H15K 109.5 . . ?
H15J C15A H15L 109.5 . . ?
H15K C15A H15L 109.5 . . ?
N16 C16A H16J 109.5 . . ?
N16 C16A H16K 109.5 . . ?
N16 C16A H16L 109.5 . . ?
H16J C16A H16K 109.5 . . ?
H16J C16A H16L 109.5 . . ?
H16K C16A H16L 109.5 . . ?
N13B C13A H13D 109.5 . . ?
N13B C13A H13E 109.5 . . ?
N13B C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C13B N13A H13J 109.5 . . ?
C13B N13A H13K 109.5 . . ?
C13B N13A H13L 109.5 . . ?
H13J N13A H13K 109.5 . . ?
H13J N13A H13L 109.5 . . ?
H13K N13A H13L 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 3.095
_oxdiff_exptl_absorpt_empirical_full_min 0.491
