# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_rr-2-RT
_database_code_depnum_ccdc_archive 'CCDC 1968451'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H24 Fe N6 Se2)'
_chemical_formula_sum            'C40 H48 Fe2 N12 Se4'
_chemical_formula_weight         1124.44
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   10.2068(7)
_cell_length_b                   14.3548(10)
_cell_length_c                   16.3340(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.887(6)
_cell_angle_gamma                90
_cell_volume                     2370.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2290
_cell_measurement_theta_min      4.0210
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    3.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22998
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  15.35   0.85   60.00    --    0.00 -82.00   0.00   91
  2  ω    -63.00 -32.40   0.85   60.00    --    0.00 -82.00  90.00   36
  3  ω     -4.00  22.35   0.85   60.00    --    0.00 -82.00  90.00   31
  4  ω    -38.00  16.40   0.85   60.00    --    0.00 -38.00-150.00   64
  5  ω    -20.00  26.75   0.85   60.00    --    0.00  57.00-180.00   55
  6  ω     -8.00  23.45   0.85   60.00    --    0.00  19.00-150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470138000
_diffrn_orient_matrix_UB_12      0.0358658000
_diffrn_orient_matrix_UB_13      0.0026261000
_diffrn_orient_matrix_UB_21      0.0444395000
_diffrn_orient_matrix_UB_22      0.0329841000
_diffrn_orient_matrix_UB_23      -0.0131988000
_diffrn_orient_matrix_UB_31      -0.0271634000
_diffrn_orient_matrix_UB_32      -0.0081562000
_diffrn_orient_matrix_UB_33      -0.0417276000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.890
_reflns_number_gt                6713
_reflns_number_total             9162
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9162
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.020
_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)+0.6632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12), N8(H8), N9(H9), C27(H27), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
Se1 Se 0.13381(8) 0.38574(7) -0.20062(5) 0.0918(3) Uani 1 1 d . . . . .
Se2 Se 0.67159(6) 0.34779(4) 0.17820(4) 0.06175(18) Uani 1 1 d . . . . .
Fe1 Fe 0.37576(9) 0.58326(6) 0.01623(5) 0.0583(2) Uani 1 1 d . . . . .
N1 N 0.5347(5) 0.6522(4) -0.0378(3) 0.0607(13) Uani 1 1 d . . . . .
N2 N 0.4583(5) 0.6871(4) 0.1093(3) 0.0589(13) Uani 1 1 d . . . . .
H2 H 0.4433 0.6659 0.1643 0.071 Uiso 1 1 calc R . . . .
N3 N 0.2272(5) 0.6975(4) -0.0041(3) 0.0657(14) Uani 1 1 d . . . . .
H3 H 0.2372 0.7303 -0.0555 0.079 Uiso 1 1 calc R . . . .
N4 N 0.2086(6) 0.5378(4) 0.0801(3) 0.0672(14) Uani 1 1 d . . . . .
N5 N 0.3016(7) 0.5105(5) -0.0909(4) 0.0887(19) Uani 1 1 d . . . . .
N6 N 0.5021(6) 0.4787(5) 0.0743(4) 0.0790(17) Uani 1 1 d . . . . .
C1 C 0.5522(8) 0.6551(5) -0.1180(4) 0.0752(19) Uani 1 1 d . . . . .
H1 H 0.4897 0.6266 -0.1568 0.090 Uiso 1 1 calc R . . . .
C2 C 0.6588(9) 0.6986(6) -0.1450(6) 0.085(2) Uani 1 1 d . . . . .
H2A H 0.6681 0.6986 -0.2008 0.102 Uiso 1 1 calc R . . . .
C3 C 0.7496(9) 0.7414(6) -0.0894(6) 0.090(3) Uani 1 1 d . . . . .
H3A H 0.8231 0.7700 -0.1063 0.108 Uiso 1 1 calc R . . . .
C4 C 0.7316(7) 0.7418(6) -0.0078(5) 0.079(2) Uani 1 1 d . . . . .
H4 H 0.7910 0.7728 0.0312 0.095 Uiso 1 1 calc R . . . .
C5 C 0.6237(6) 0.6954(4) 0.0155(4) 0.0595(16) Uani 1 1 d . . . . .
C6 C 0.6023(6) 0.6895(6) 0.1053(4) 0.0717(19) Uani 1 1 d . . . . .
H6A H 0.6439 0.6338 0.1303 0.086 Uiso 1 1 calc R . . . .
H6B H 0.6416 0.7432 0.1353 0.086 Uiso 1 1 calc R . . . .
C7 C 0.3942(7) 0.7779(5) 0.0922(4) 0.0627(16) Uani 1 1 d . . . . .
H7 H 0.4308 0.8054 0.0453 0.075 Uiso 1 1 calc R . . . .
C8 C 0.4201(9) 0.8464(6) 0.1643(5) 0.091(3) Uani 1 1 d . . . . .
H8A H 0.3872 0.8200 0.2122 0.109 Uiso 1 1 calc R . . . .
H8B H 0.5148 0.8553 0.1783 0.109 Uiso 1 1 calc R . . . .
C9 C 0.3566(11) 0.9376(6) 0.1451(7) 0.117(4) Uani 1 1 d . . . . .
H9A H 0.3950 0.9670 0.1005 0.140 Uiso 1 1 calc R . . . .
H9B H 0.3724 0.9777 0.1932 0.140 Uiso 1 1 calc R . . . .
C10 C 0.2088(13) 0.9257(7) 0.1199(7) 0.124(4) Uani 1 1 d . . . . .
H10A H 0.1699 0.9858 0.1041 0.149 Uiso 1 1 calc R . . . .
H10B H 0.1693 0.9032 0.1669 0.149 Uiso 1 1 calc R . . . .
C11 C 0.1772(9) 0.8579(6) 0.0483(6) 0.100(3) Uani 1 1 d . . . . .
H11A H 0.2044 0.8848 -0.0012 0.120 Uiso 1 1 calc R . . . .
H11B H 0.0824 0.8479 0.0380 0.120 Uiso 1 1 calc R . . . .
C12 C 0.2467(7) 0.7642(5) 0.0659(4) 0.0658(17) Uani 1 1 d . . . . .
H12 H 0.2104 0.7354 0.1124 0.079 Uiso 1 1 calc R . . . .
C13 C 0.0984(7) 0.6515(7) -0.0128(5) 0.090(2) Uani 1 1 d . . . . .
H13A H 0.0811 0.6221 -0.0666 0.108 Uiso 1 1 calc R . . . .
H13B H 0.0298 0.6975 -0.0091 0.108 Uiso 1 1 calc R . . . .
C14 C 0.0944(7) 0.5801(6) 0.0527(5) 0.0757(19) Uani 1 1 d . . . . .
C15 C -0.0194(8) 0.5560(8) 0.0859(7) 0.104(3) Uani 1 1 d . . . . .
H15 H -0.0989 0.5853 0.0667 0.125 Uiso 1 1 calc R . . . .
C16 C -0.0157(11) 0.4909(8) 0.1454(7) 0.109(3) Uani 1 1 d . . . . .
H16 H -0.0920 0.4754 0.1677 0.130 Uiso 1 1 calc R . . . .
C17 C 0.1011(11) 0.4481(7) 0.1726(5) 0.097(3) Uani 1 1 d . . . . .
H17 H 0.1057 0.4024 0.2132 0.116 Uiso 1 1 calc R . . . .
C18 C 0.2116(8) 0.4735(5) 0.1392(4) 0.0742(19) Uani 1 1 d . . . . .
H18 H 0.2917 0.4449 0.1584 0.089 Uiso 1 1 calc R . . . .
C19 C 0.2361(7) 0.4621(6) -0.1340(4) 0.0698(18) Uani 1 1 d . . . . .
C20 C 0.5690(7) 0.4269(5) 0.1139(4) 0.0592(15) Uani 1 1 d . . . . .
Se3 Se 0.29413(10) 0.06316(7) 0.34577(5) 0.0971(3) Uani 1 1 d . . . . .
Se4 Se 0.82124(9) 0.16381(7) 0.71635(5) 0.0914(3) Uani 1 1 d . . . . .
Fe2 Fe 0.60562(10) 0.31707(7) 0.46019(6) 0.0660(3) Uani 1 1 d . . . . .
N7 N 0.7624(8) 0.2576(5) 0.3946(4) 0.0845(19) Uani 1 1 d . . . . .
N8 N 0.7698(5) 0.4202(4) 0.4776(3) 0.0691(15) Uani 1 1 d . . . . .
H8 H 0.7677 0.4530 0.5300 0.083 Uiso 1 1 calc R . . . .
N9 N 0.5390(5) 0.4244(4) 0.3654(3) 0.0560(12) Uani 1 1 d . . . . .
H9 H 0.5566 0.4025 0.3111 0.067 Uiso 1 1 calc R . . . .
N10 N 0.4493(5) 0.3945(4) 0.5094(3) 0.0635(13) Uani 1 1 d . . . . .
N11 N 0.4681(8) 0.2139(6) 0.4114(5) 0.099(2) Uani 1 1 d . . . . .
N12 N 0.6731(7) 0.2544(5) 0.5724(4) 0.095(2) Uani 1 1 d . . . . .
C21 C 0.7457(11) 0.1927(6) 0.3360(5) 0.098(3) Uani 1 1 d . . . . .
H21 H 0.6611 0.1693 0.3198 0.117 Uiso 1 1 calc R . . . .
C22 C 0.8474(19) 0.1593(9) 0.2990(8) 0.146(5) Uani 1 1 d . . . . .
H22 H 0.8332 0.1134 0.2586 0.175 Uiso 1 1 calc R . . . .
C23 C 0.9718(19) 0.1951(13) 0.3227(12) 0.174(8) Uani 1 1 d . . . . .
H23 H 1.0429 0.1737 0.2979 0.208 Uiso 1 1 calc R . . . .
C24 C 0.9914(12) 0.2624(10) 0.3830(9) 0.138(5) Uani 1 1 d . . . . .
H24 H 1.0750 0.2870 0.4001 0.166 Uiso 1 1 calc R . . . .
C25 C 0.8816(10) 0.2924(7) 0.4173(6) 0.097(3) Uani 1 1 d . . . . .
C26 C 0.8932(7) 0.3656(8) 0.4830(6) 0.099(3) Uani 1 1 d . . . . .
H26A H 0.9109 0.3364 0.5369 0.119 Uiso 1 1 calc R . . . .
H26B H 0.9665 0.4067 0.4765 0.119 Uiso 1 1 calc R . . . .
C27 C 0.7563(7) 0.4897(5) 0.4093(4) 0.0679(17) Uani 1 1 d . . . . .
H27 H 0.7873 0.4602 0.3613 0.081 Uiso 1 1 calc R . . . .
C28 C 0.8380(8) 0.5785(6) 0.4292(6) 0.091(2) Uani 1 1 d . . . . .
H28A H 0.8155 0.6054 0.4799 0.109 Uiso 1 1 calc R . . . .
H28B H 0.9311 0.5624 0.4383 0.109 Uiso 1 1 calc R . . . .
C29 C 0.8148(9) 0.6504(7) 0.3608(6) 0.100(3) Uani 1 1 d . . . . .
H29A H 0.8485 0.6272 0.3120 0.120 Uiso 1 1 calc R . . . .
H29B H 0.8622 0.7072 0.3782 0.120 Uiso 1 1 calc R . . . .
C30 C 0.6681(8) 0.6713(6) 0.3403(5) 0.086(2) Uani 1 1 d . . . . .
H30A H 0.6367 0.7000 0.3877 0.103 Uiso 1 1 calc R . . . .
H30B H 0.6545 0.7152 0.2947 0.103 Uiso 1 1 calc R . . . .
C31 C 0.5904(7) 0.5849(5) 0.3173(4) 0.0716(18) Uani 1 1 d . . . . .
H31A H 0.6170 0.5590 0.2672 0.086 Uiso 1 1 calc R . . . .
H31B H 0.4972 0.6005 0.3059 0.086 Uiso 1 1 calc R . . . .
C32 C 0.6107(6) 0.5119(5) 0.3859(4) 0.0589(15) Uani 1 1 d . . . . .
H32 H 0.5784 0.5383 0.4347 0.071 Uiso 1 1 calc R . . . .
C33 C 0.3947(6) 0.4330(5) 0.3653(4) 0.0631(16) Uani 1 1 d . . . . .
H33A H 0.3503 0.3796 0.3377 0.076 Uiso 1 1 calc R . . . .
H33B H 0.3627 0.4886 0.3353 0.076 Uiso 1 1 calc R . . . .
C34 C 0.3636(6) 0.4384(5) 0.4525(4) 0.0624(16) Uani 1 1 d . . . . .
C35 C 0.2551(7) 0.4859(6) 0.4728(5) 0.078(2) Uani 1 1 d . . . . .
H35 H 0.1983 0.5176 0.4329 0.094 Uiso 1 1 calc R . . . .
C36 C 0.2339(9) 0.4847(7) 0.5544(6) 0.097(3) Uani 1 1 d . . . . .
H36 H 0.1601 0.5147 0.5696 0.116 Uiso 1 1 calc R . . . .
C37 C 0.3177(10) 0.4413(7) 0.6120(5) 0.093(3) Uani 1 1 d . . . . .
H37 H 0.3029 0.4406 0.6669 0.112 Uiso 1 1 calc R . . . .
C38 C 0.4264(9) 0.3975(6) 0.5883(5) 0.083(2) Uani 1 1 d . . . . .
H38 H 0.4865 0.3690 0.6286 0.099 Uiso 1 1 calc R . . . .
C39 C 0.4017(8) 0.1541(6) 0.3873(4) 0.0748(19) Uani 1 1 d . . . . .
C40 C 0.7312(7) 0.2197(5) 0.6294(4) 0.0704(18) Uani 1 1 d . . . . .


_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
Se1 C19 1.778(8) . ?
Se2 C20 1.785(7) . ?
Fe1 N1 2.187(5) . ?
Fe1 N2 2.211(5) . ?
Fe1 N3 2.228(5) . ?
Fe1 N4 2.217(6) . ?
Fe1 N5 2.089(7) . ?
Fe1 N6 2.117(7) . ?
N1 C1 1.347(8) . ?
N1 C5 1.323(8) . ?
N2 H2 0.9800 . ?
N2 C6 1.481(8) . ?
N2 C7 1.468(8) . ?
N3 H3 0.9800 . ?
N3 C12 1.483(9) . ?
N3 C13 1.461(9) . ?
N4 C14 1.335(9) . ?
N4 C18 1.333(9) . ?
N5 C19 1.139(9) . ?
N6 C20 1.147(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(11) . ?
C2 H2A 0.9300 . ?
C2 C3 1.352(12) . ?
C3 H3A 0.9300 . ?
C3 C4 1.370(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(10) . ?
C5 C6 1.514(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(10) . ?
C7 C12 1.521(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.475(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.517(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.530(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.486(11) . ?
C14 C15 1.390(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.346(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(11) . ?
C18 H18 0.9300 . ?
Se3 C39 1.779(9) . ?
Se4 C40 1.774(7) . ?
Fe2 N7 2.216(7) . ?
Fe2 N8 2.225(6) . ?
Fe2 N9 2.223(5) . ?
Fe2 N10 2.186(5) . ?
Fe2 N11 2.119(8) . ?
Fe2 N12 2.072(6) . ?
N7 C21 1.329(11) . ?
N7 C25 1.321(12) . ?
N8 H8 0.9800 . ?
N8 C26 1.475(10) . ?
N8 C27 1.488(9) . ?
N9 H9 0.9800 . ?
N9 C32 1.469(8) . ?
N9 C33 1.477(8) . ?
N10 C34 1.343(8) . ?
N10 C38 1.341(9) . ?
N11 C39 1.131(10) . ?
N12 C40 1.147(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.38(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(14) . ?
C25 C26 1.495(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.534(11) . ?
C27 C32 1.517(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.515(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.519(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.492(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.527(9) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.503(9) . ?
C34 C35 1.380(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.336(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(12) . ?
C38 H38 0.9300 . ?

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
N1 Fe1 N2 74.87(19) . . ?
N1 Fe1 N3 97.7(2) . . ?
N1 Fe1 N4 169.9(2) . . ?
N2 Fe1 N3 78.1(2) . . ?
N2 Fe1 N4 96.87(19) . . ?
N4 Fe1 N3 74.6(2) . . ?
N5 Fe1 N1 95.3(3) . . ?
N5 Fe1 N2 166.7(2) . . ?
N5 Fe1 N3 94.7(2) . . ?
N5 Fe1 N4 91.9(3) . . ?
N5 Fe1 N6 98.6(3) . . ?
N6 Fe1 N1 93.5(2) . . ?
N6 Fe1 N2 91.1(2) . . ?
N6 Fe1 N3 161.7(2) . . ?
N6 Fe1 N4 92.4(2) . . ?
C1 N1 Fe1 127.7(5) . . ?
C5 N1 Fe1 115.3(4) . . ?
C5 N1 C1 117.1(6) . . ?
Fe1 N2 H2 109.2 . . ?
C6 N2 Fe1 105.8(4) . . ?
C6 N2 H2 109.2 . . ?
C7 N2 Fe1 110.5(4) . . ?
C7 N2 H2 109.2 . . ?
C7 N2 C6 112.9(5) . . ?
Fe1 N3 H3 109.4 . . ?
C12 N3 Fe1 110.1(4) . . ?
C12 N3 H3 109.4 . . ?
C13 N3 Fe1 105.4(5) . . ?
C13 N3 H3 109.4 . . ?
C13 N3 C12 113.0(6) . . ?
C14 N4 Fe1 113.7(5) . . ?
C18 N4 Fe1 127.0(5) . . ?
C18 N4 C14 119.3(7) . . ?
C19 N5 Fe1 159.7(7) . . ?
C20 N6 Fe1 172.4(6) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(8) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 119.0(8) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(8) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.0(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 121.3(7) . . ?
N2 C6 C5 108.7(5) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7 107.4 . . ?
N2 C7 C8 113.5(6) . . ?
N2 C7 C12 109.7(5) . . ?
C8 C7 H7 107.4 . . ?
C12 C7 H7 107.4 . . ?
C12 C7 C8 111.2(6) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.5(8) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.5(8) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.2(7) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.9(8) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N3 C12 C7 109.0(5) . . ?
N3 C12 C11 114.3(6) . . ?
N3 C12 H12 107.5 . . ?
C7 C12 C11 110.8(6) . . ?
C7 C12 H12 107.5 . . ?
C11 C12 H12 107.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 C14 110.8(6) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N4 C14 C13 116.4(6) . . ?
N4 C14 C15 119.6(8) . . ?
C15 C14 C13 123.9(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(10) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.9(9) . . ?
C18 C17 H17 120.6 . . ?
N4 C18 C17 122.3(8) . . ?
N4 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N5 C19 Se1 179.5(8) . . ?
N6 C20 Se2 178.3(6) . . ?
N7 Fe2 N8 74.8(3) . . ?
N7 Fe2 N9 95.9(2) . . ?
N9 Fe2 N8 77.34(19) . . ?
N10 Fe2 N7 170.4(2) . . ?
N10 Fe2 N8 100.9(2) . . ?
N10 Fe2 N9 74.65(19) . . ?
N11 Fe2 N7 91.9(3) . . ?
N11 Fe2 N8 164.0(3) . . ?
N11 Fe2 N9 95.7(2) . . ?
N11 Fe2 N10 90.8(3) . . ?
N12 Fe2 N7 94.9(3) . . ?
N12 Fe2 N8 91.3(3) . . ?
N12 Fe2 N9 161.7(2) . . ?
N12 Fe2 N10 93.8(3) . . ?
N12 Fe2 N11 98.7(3) . . ?
C21 N7 Fe2 126.0(7) . . ?
C25 N7 Fe2 114.6(6) . . ?
C25 N7 C21 119.4(8) . . ?
Fe2 N8 H8 108.9 . . ?
C26 N8 Fe2 106.0(5) . . ?
C26 N8 H8 108.9 . . ?
C26 N8 C27 113.1(6) . . ?
C27 N8 Fe2 111.0(4) . . ?
C27 N8 H8 108.9 . . ?
Fe2 N9 H9 109.4 . . ?
C32 N9 Fe2 109.8(3) . . ?
C32 N9 H9 109.4 . . ?
C32 N9 C33 113.2(5) . . ?
C33 N9 Fe2 105.6(4) . . ?
C33 N9 H9 109.4 . . ?
C34 N10 Fe2 115.0(4) . . ?
C38 N10 Fe2 127.0(5) . . ?
C38 N10 C34 117.9(6) . . ?
C39 N11 Fe2 175.0(7) . . ?
C40 N12 Fe2 168.1(7) . . ?
N7 C21 H21 118.8 . . ?
N7 C21 C22 122.4(11) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(14) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(13) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.5(14) . . ?
C25 C24 H24 121.2 . . ?
N7 C25 C24 122.2(11) . . ?
N7 C25 C26 116.5(8) . . ?
C24 C25 C26 121.3(11) . . ?
N8 C26 C25 110.4(6) . . ?
N8 C26 H26A 109.6 . . ?
N8 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
N8 C27 H27 107.6 . . ?
N8 C27 C28 113.9(6) . . ?
N8 C27 C32 108.5(5) . . ?
C28 C27 H27 107.6 . . ?
C32 C27 H27 107.6 . . ?
C32 C27 C28 111.4(6) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.6(7) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.3(6) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.4(7) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 111.8(6) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
N9 C32 C27 108.5(5) . . ?
N9 C32 C31 114.0(5) . . ?
N9 C32 H32 107.7 . . ?
C27 C32 C31 111.0(6) . . ?
C27 C32 H32 107.7 . . ?
C31 C32 H32 107.7 . . ?
N9 C33 H33A 109.6 . . ?
N9 C33 H33B 109.6 . . ?
N9 C33 C34 110.1(5) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
N10 C34 C33 115.5(6) . . ?
N10 C34 C35 122.2(7) . . ?
C35 C34 C33 122.3(6) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.7(8) . . ?
C36 C35 H35 121.2 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(8) . . ?
C38 C37 H37 120.7 . . ?
N10 C38 C37 122.6(8) . . ?
N10 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N11 C39 Se3 177.6(7) . . ?
N12 C40 Se4 178.7(7) . . ?

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
Fe1 N1 C1 C2 -178.1(5) . . . . ?
Fe1 N1 C5 C4 179.3(5) . . . . ?
Fe1 N1 C5 C6 0.6(7) . . . . ?
Fe1 N2 C6 C5 46.8(6) . . . . ?
Fe1 N2 C7 C8 165.7(4) . . . . ?
Fe1 N2 C7 C12 40.7(6) . . . . ?
Fe1 N3 C12 C7 39.5(6) . . . . ?
Fe1 N3 C12 C11 164.1(5) . . . . ?
Fe1 N3 C13 C14 46.1(8) . . . . ?
Fe1 N4 C14 C13 -1.9(9) . . . . ?
Fe1 N4 C14 C15 178.2(6) . . . . ?
Fe1 N4 C18 C17 -177.6(5) . . . . ?
N1 C1 C2 C3 -0.8(11) . . . . ?
N1 C5 C6 N2 -32.8(8) . . . . ?
N2 C7 C8 C9 179.0(6) . . . . ?
N2 C7 C12 N3 -53.8(7) . . . . ?
N2 C7 C12 C11 179.6(6) . . . . ?
N3 C13 C14 N4 -30.9(10) . . . . ?
N3 C13 C14 C15 149.0(8) . . . . ?
N4 C14 C15 C16 0.2(13) . . . . ?
C1 N1 C5 C4 -0.4(9) . . . . ?
C1 N1 C5 C6 -179.1(6) . . . . ?
C1 C2 C3 C4 -1.3(12) . . . . ?
C2 C3 C4 C5 2.4(11) . . . . ?
C3 C4 C5 N1 -1.6(10) . . . . ?
C3 C4 C5 C6 177.0(7) . . . . ?
C4 C5 C6 N2 148.4(6) . . . . ?
C5 N1 C1 C2 1.6(10) . . . . ?
C6 N2 C7 C8 -76.0(7) . . . . ?
C6 N2 C7 C12 159.0(5) . . . . ?
C7 N2 C6 C5 -74.1(7) . . . . ?
C7 C8 C9 C10 56.7(9) . . . . ?
C8 C7 C12 N3 179.8(6) . . . . ?
C8 C7 C12 C11 53.2(8) . . . . ?
C8 C9 C10 C11 -55.2(11) . . . . ?
C9 C10 C11 C12 53.4(10) . . . . ?
C10 C11 C12 N3 -175.9(7) . . . . ?
C10 C11 C12 C7 -52.3(9) . . . . ?
C12 N3 C13 C14 -74.2(9) . . . . ?
C12 C7 C8 C9 -56.8(8) . . . . ?
C13 N3 C12 C7 157.1(6) . . . . ?
C13 N3 C12 C11 -78.3(8) . . . . ?
C13 C14 C15 C16 -179.7(9) . . . . ?
C14 N4 C18 C17 0.7(10) . . . . ?
C14 C15 C16 C17 -0.5(14) . . . . ?
C15 C16 C17 C18 0.8(14) . . . . ?
C16 C17 C18 N4 -0.9(12) . . . . ?
C18 N4 C14 C13 179.6(7) . . . . ?
C18 N4 C14 C15 -0.3(11) . . . . ?
Fe2 N7 C21 C22 -179.6(7) . . . . ?
Fe2 N7 C25 C24 179.4(7) . . . . ?
Fe2 N7 C25 C26 0.1(9) . . . . ?
Fe2 N8 C26 C25 44.9(8) . . . . ?
Fe2 N8 C27 C28 162.3(5) . . . . ?
Fe2 N8 C27 C32 37.7(6) . . . . ?
Fe2 N9 C32 C27 45.6(5) . . . . ?
Fe2 N9 C32 C31 169.9(4) . . . . ?
Fe2 N9 C33 C34 45.7(6) . . . . ?
Fe2 N10 C34 C33 -4.2(7) . . . . ?
Fe2 N10 C34 C35 176.3(5) . . . . ?
Fe2 N10 C38 C37 -173.7(6) . . . . ?
N7 C21 C22 C23 -0.8(17) . . . . ?
N7 C25 C26 N8 -31.4(11) . . . . ?
N8 C27 C28 C29 -176.1(7) . . . . ?
N8 C27 C32 N9 -55.4(7) . . . . ?
N8 C27 C32 C31 178.5(6) . . . . ?
N9 C33 C34 N10 -29.0(8) . . . . ?
N9 C33 C34 C35 150.5(6) . . . . ?
N10 C34 C35 C36 -2.0(11) . . . . ?
C21 N7 C25 C24 -1.2(13) . . . . ?
C21 N7 C25 C26 179.5(7) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 N7 0.9(16) . . . . ?
C23 C24 C25 C26 -179.8(11) . . . . ?
C24 C25 C26 N8 149.3(9) . . . . ?
C25 N7 C21 C22 1.1(12) . . . . ?
C26 N8 C27 C28 -78.7(8) . . . . ?
C26 N8 C27 C32 156.6(7) . . . . ?
C27 N8 C26 C25 -77.0(9) . . . . ?
C27 C28 C29 C30 54.2(10) . . . . ?
C28 C27 C32 N9 178.4(6) . . . . ?
C28 C27 C32 C31 52.4(8) . . . . ?
C28 C29 C30 C31 -56.3(10) . . . . ?
C29 C30 C31 C32 57.5(8) . . . . ?
C30 C31 C32 N9 -178.4(6) . . . . ?
C30 C31 C32 C27 -55.5(8) . . . . ?
C32 N9 C33 C34 -74.4(7) . . . . ?
C32 C27 C28 C29 -53.0(9) . . . . ?
C33 N9 C32 C27 163.3(5) . . . . ?
C33 N9 C32 C31 -72.5(7) . . . . ?
C33 C34 C35 C36 178.5(7) . . . . ?
C34 N10 C38 C37 1.9(11) . . . . ?
C34 C35 C36 C37 1.8(13) . . . . ?
C35 C36 C37 C38 0.1(14) . . . . ?
C36 C37 C38 N10 -2.1(13) . . . . ?
C38 N10 C34 C33 179.7(6) . . . . ?
C38 N10 C34 C35 0.2(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_ss-1-RT
_database_code_depnum_ccdc_archive 'CCDC 1968453'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Fe N6 Se2'
_chemical_formula_sum            'C20 H24 Fe N6 Se2'
_chemical_formula_weight         562.22
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5068(5)
_cell_length_b                   13.8237(11)
_cell_length_c                   17.6719(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2322.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    273(10)
_cell_measurement_theta_max      25.1920
_cell_measurement_theta_min      4.2560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14860
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.743
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -13.00   0.50   17.30    --    0.00 -76.00 151.00   62
  2  ω    -61.00 -32.00   0.50   17.30    --    0.00 -60.00 -82.00   58
  3  ω    -18.00  71.00   0.50   17.30    --    0.00  19.00  30.00  178
  4  ω      2.00  31.00   0.50   17.30    --    0.00 -82.00-120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0520129000
_diffrn_orient_matrix_UB_12      -0.0347626000
_diffrn_orient_matrix_UB_13      -0.0094343000
_diffrn_orient_matrix_UB_21      -0.0119480000
_diffrn_orient_matrix_UB_22      -0.0239195000
_diffrn_orient_matrix_UB_23      0.0349106000
_diffrn_orient_matrix_UB_31      -0.0521550000
_diffrn_orient_matrix_UB_32      -0.0291826000
_diffrn_orient_matrix_UB_33      -0.0174112000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3889
_reflns_number_total             4708
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.033
_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)+(0.0240P)²+1.4420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
Se1 Se 0.85059(8) 0.29362(6) 0.37814(5) 0.0715(2) Uani 1 1 d . . . . .
Se2 Se 0.94503(6) 0.68006(5) 0.44934(4) 0.0581(2) Uani 1 1 d . . . . .
Fe1 Fe 0.51213(6) 0.49881(6) 0.51158(4) 0.03743(18) Uani 1 1 d . . . . .
N1 N 0.6038(4) 0.4326(3) 0.6152(3) 0.0398(10) Uani 1 1 d . . . . .
N2 N 0.4187(4) 0.5803(3) 0.6072(2) 0.0375(10) Uani 1 1 d . . . . .
H2 H 0.3964 0.6460 0.5901 0.045 Uiso 1 1 calc R . . . .
N3 N 0.2974(4) 0.4347(3) 0.5181(3) 0.0414(10) Uani 1 1 d . . . . .
H3 H 0.3023 0.3708 0.5419 0.050 Uiso 1 1 calc R . . . .
N4 N 0.3940(4) 0.5660(4) 0.4172(3) 0.0433(11) Uani 1 1 d . . . . .
N5 N 0.6024(6) 0.3915(4) 0.4418(3) 0.0650(15) Uani 1 1 d . . . . .
N6 N 0.6782(5) 0.5967(4) 0.4989(3) 0.0612(14) Uani 1 1 d . . . . .
C1 C 0.6688(7) 0.3468(5) 0.6210(4) 0.0582(16) Uani 1 1 d . . . . .
H1 H 0.6738 0.3074 0.5785 0.070 Uiso 1 1 calc R . . . .
C2 C 0.7277(8) 0.3151(6) 0.6868(4) 0.073(2) Uani 1 1 d . . . . .
H2A H 0.7722 0.2552 0.6889 0.087 Uiso 1 1 calc R . . . .
C3 C 0.7203(7) 0.3729(6) 0.7503(4) 0.069(2) Uani 1 1 d . . . . .
H3A H 0.7587 0.3524 0.7959 0.083 Uiso 1 1 calc R . . . .
C4 C 0.6552(6) 0.4613(5) 0.7449(3) 0.0516(15) Uani 1 1 d . . . . .
H4 H 0.6500 0.5017 0.7868 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5974(5) 0.4897(4) 0.6767(3) 0.0406(12) Uani 1 1 d . . . . .
C6 C 0.5282(5) 0.5860(4) 0.6663(3) 0.0457(14) Uani 1 1 d . . . . .
H6A H 0.4861 0.6065 0.7137 0.055 Uiso 1 1 calc R . . . .
H6B H 0.5981 0.6337 0.6519 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2864(5) 0.5327(4) 0.6335(3) 0.0373(12) Uani 1 1 d . . . . .
H7 H 0.3114 0.4758 0.6637 0.045 Uiso 1 1 calc R . . . .
C8 C 0.1963(6) 0.5997(5) 0.6819(4) 0.0580(17) Uani 1 1 d . . . . .
H8A H 0.1768 0.6585 0.6538 0.070 Uiso 1 1 calc R . . . .
H8B H 0.2481 0.6173 0.7271 0.070 Uiso 1 1 calc R . . . .
C9 C 0.0569(6) 0.5520(6) 0.7047(4) 0.0646(19) Uani 1 1 d . . . . .
H9A H 0.0754 0.4963 0.7366 0.077 Uiso 1 1 calc R . . . .
H9B H 0.0002 0.5975 0.7332 0.077 Uiso 1 1 calc R . . . .
C10 C -0.0220(5) 0.5203(6) 0.6344(3) 0.069(2) Uani 1 1 d . . . . .
H10A H -0.0467 0.5767 0.6046 0.082 Uiso 1 1 calc R . . . .
H10B H -0.1084 0.4880 0.6492 0.082 Uiso 1 1 calc R . . . .
C11 C 0.0664(6) 0.4521(5) 0.5868(4) 0.0612(18) Uani 1 1 d . . . . .
H11A H 0.0141 0.4340 0.5418 0.073 Uiso 1 1 calc R . . . .
H11B H 0.0854 0.3936 0.6154 0.073 Uiso 1 1 calc R . . . .
C12 C 0.2060(4) 0.4990(5) 0.5634(3) 0.0410(12) Uani 1 1 d . . . . .
H12 H 0.1844 0.5562 0.5327 0.049 Uiso 1 1 calc R . . . .
C13 C 0.2516(6) 0.4248(5) 0.4390(3) 0.0542(16) Uani 1 1 d . . . . .
H13A H 0.1522 0.4091 0.4375 0.065 Uiso 1 1 calc R . . . .
H13B H 0.3030 0.3726 0.4150 0.065 Uiso 1 1 calc R . . . .
C14 C 0.2773(5) 0.5174(5) 0.3971(3) 0.0459(14) Uani 1 1 d . . . . .
C15 C 0.1872(6) 0.5510(7) 0.3419(3) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.1070 0.5162 0.3291 0.076 Uiso 1 1 calc R . . . .
C16 C 0.2179(8) 0.6369(7) 0.3061(4) 0.071(2) Uani 1 1 d . . . . .
H16 H 0.1585 0.6608 0.2688 0.085 Uiso 1 1 calc R . . . .
C17 C 0.3362(8) 0.6866(6) 0.3260(4) 0.070(2) Uani 1 1 d . . . . .
H17 H 0.3589 0.7447 0.3024 0.084 Uiso 1 1 calc R . . . .
C18 C 0.4216(7) 0.6487(5) 0.3817(3) 0.0561(16) Uani 1 1 d . . . . .
H18 H 0.5022 0.6826 0.3952 0.067 Uiso 1 1 calc R . . . .
C19 C 0.6978(7) 0.3534(5) 0.4160(3) 0.0512(15) Uani 1 1 d . . . . .
C20 C 0.7813(5) 0.6309(4) 0.4797(3) 0.0403(12) Uani 1 1 d . . . . .


_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
Se1 C19 1.800(6) . ?
Se2 C20 1.781(5) . ?
Fe1 N1 2.226(4) . ?
Fe1 N2 2.217(4) . ?
Fe1 N3 2.228(4) . ?
Fe1 N4 2.214(5) . ?
Fe1 N5 2.111(6) . ?
Fe1 N6 2.092(5) . ?
N1 C1 1.342(7) . ?
N1 C5 1.344(7) . ?
N2 H2 0.9800 . ?
N2 C6 1.476(7) . ?
N2 C7 1.494(6) . ?
N3 H3 0.9800 . ?
N3 C12 1.478(7) . ?
N3 C13 1.470(7) . ?
N4 C14 1.345(7) . ?
N4 C18 1.330(8) . ?
N5 C19 1.144(7) . ?
N6 C20 1.140(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.363(9) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(10) . ?
C3 H3A 0.9300 . ?
C3 C4 1.373(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(8) . ?
C5 C6 1.497(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.524(8) . ?
C7 C12 1.528(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.534(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.515(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.535(7) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.500(9) . ?
C14 C15 1.377(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(9) . ?
C18 H18 0.9300 . ?

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
N1 Fe1 N3 98.80(16) . . ?
N2 Fe1 N1 74.82(16) . . ?
N2 Fe1 N3 78.21(16) . . ?
N4 Fe1 N1 172.25(16) . . ?
N4 Fe1 N2 99.09(16) . . ?
N4 Fe1 N3 74.99(17) . . ?
N5 Fe1 N1 91.9(2) . . ?
N5 Fe1 N2 164.9(2) . . ?
N5 Fe1 N3 97.1(2) . . ?
N5 Fe1 N4 93.5(2) . . ?
N6 Fe1 N1 93.34(19) . . ?
N6 Fe1 N2 93.2(2) . . ?
N6 Fe1 N3 162.61(19) . . ?
N6 Fe1 N4 91.77(19) . . ?
N6 Fe1 N5 94.9(2) . . ?
C1 N1 Fe1 127.3(4) . . ?
C1 N1 C5 118.6(5) . . ?
C5 N1 Fe1 114.0(4) . . ?
Fe1 N2 H2 108.8 . . ?
C6 N2 Fe1 106.5(3) . . ?
C6 N2 H2 108.8 . . ?
C6 N2 C7 113.4(4) . . ?
C7 N2 Fe1 110.5(3) . . ?
C7 N2 H2 108.8 . . ?
Fe1 N3 H3 109.7 . . ?
C12 N3 Fe1 109.1(3) . . ?
C12 N3 H3 109.7 . . ?
C13 N3 Fe1 105.1(3) . . ?
C13 N3 H3 109.7 . . ?
C13 N3 C12 113.4(4) . . ?
C14 N4 Fe1 114.1(4) . . ?
C18 N4 Fe1 128.0(4) . . ?
C18 N4 C14 117.8(5) . . ?
C19 N5 Fe1 151.5(5) . . ?
C20 N6 Fe1 161.7(6) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(7) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.1(7) . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 C2 118.9(6) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.3(6) . . ?
N1 C5 C6 116.3(5) . . ?
C4 C5 C6 122.4(5) . . ?
N2 C6 C5 110.4(4) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7 108.6 . . ?
N2 C7 C8 112.3(5) . . ?
N2 C7 C12 107.7(4) . . ?
C8 C7 H7 108.6 . . ?
C8 C7 C12 111.1(4) . . ?
C12 C7 H7 108.6 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.8(5) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.7(5) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.1(5) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.4(6) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N3 C12 C7 109.2(4) . . ?
N3 C12 C11 113.6(5) . . ?
N3 C12 H12 107.9 . . ?
C7 C12 C11 110.1(4) . . ?
C7 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
N3 C13 C14 110.0(5) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N4 C14 C13 115.4(5) . . ?
N4 C14 C15 122.2(6) . . ?
C15 C14 C13 122.4(6) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 118.9(7) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(7) . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 123.2(7) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N5 C19 Se1 178.3(6) . . ?
N6 C20 Se2 178.0(6) . . ?

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
Fe1 N1 C1 C2 176.6(5) . . . . ?
Fe1 N1 C5 C4 -177.1(4) . . . . ?
Fe1 N1 C5 C6 1.2(5) . . . . ?
Fe1 N2 C6 C5 -45.1(5) . . . . ?
Fe1 N2 C7 C8 -163.0(4) . . . . ?
Fe1 N2 C7 C12 -40.5(5) . . . . ?
Fe1 N3 C12 C7 -43.7(5) . . . . ?
Fe1 N3 C12 C11 -167.0(4) . . . . ?
Fe1 N3 C13 C14 -48.3(5) . . . . ?
Fe1 N4 C14 C13 -2.8(6) . . . . ?
Fe1 N4 C14 C15 176.8(4) . . . . ?
Fe1 N4 C18 C17 -176.4(4) . . . . ?
N1 C1 C2 C3 0.2(11) . . . . ?
N1 C5 C6 N2 30.3(6) . . . . ?
N2 C7 C8 C9 176.7(5) . . . . ?
N2 C7 C12 N3 56.4(6) . . . . ?
N2 C7 C12 C11 -178.3(5) . . . . ?
N3 C13 C14 N4 35.6(7) . . . . ?
N3 C13 C14 C15 -144.0(5) . . . . ?
N4 C14 C15 C16 0.2(9) . . . . ?
C1 N1 C5 C4 -0.4(7) . . . . ?
C1 N1 C5 C6 178.0(5) . . . . ?
C1 C2 C3 C4 -0.8(11) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 N1 -0.2(8) . . . . ?
C3 C4 C5 C6 -178.4(6) . . . . ?
C4 C5 C6 N2 -151.4(5) . . . . ?
C5 N1 C1 C2 0.4(9) . . . . ?
C6 N2 C7 C8 77.5(6) . . . . ?
C6 N2 C7 C12 -160.0(5) . . . . ?
C7 N2 C6 C5 76.6(5) . . . . ?
C7 C8 C9 C10 -56.5(7) . . . . ?
C8 C7 C12 N3 179.7(5) . . . . ?
C8 C7 C12 C11 -54.9(7) . . . . ?
C8 C9 C10 C11 57.1(8) . . . . ?
C9 C10 C11 C12 -57.9(7) . . . . ?
C10 C11 C12 N3 178.8(5) . . . . ?
C10 C11 C12 C7 56.1(7) . . . . ?
C12 N3 C13 C14 70.7(5) . . . . ?
C12 C7 C8 C9 56.1(7) . . . . ?
C13 N3 C12 C7 -160.4(5) . . . . ?
C13 N3 C12 C11 76.3(6) . . . . ?
C13 C14 C15 C16 179.8(6) . . . . ?
C14 N4 C18 C17 0.2(9) . . . . ?
C14 C15 C16 C17 0.0(10) . . . . ?
C15 C16 C17 C18 -0.1(10) . . . . ?
C16 C17 C18 N4 0.0(10) . . . . ?
C18 N4 C14 C13 -179.9(5) . . . . ?
C18 N4 C14 C15 -0.3(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_ss-1-100K
_database_code_depnum_ccdc_archive 'CCDC 1968452'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Fe N6 Se2'
_chemical_formula_sum            'C20 H24 Fe N6 Se2'
_chemical_formula_weight         562.22
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2048(4)
_cell_length_b                   13.7492(5)
_cell_length_c                   17.4180(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2204.40(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8538
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.7840
_cell_measurement_theta_min      3.7080
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16431
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.699
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -17.00   0.50    8.00    --    0.00 -80.00 150.00   50
  2  ω     10.00  35.00   0.50    8.00    --    0.00  54.00  59.00   50
  3  ω    -59.00  30.00   0.50    8.00    --    0.00 -82.00 -30.00  178
  4  ω    -49.00 -23.00   0.50    8.00    --    0.00 -82.00-120.00   52
  5  ω      6.00  31.00   0.50    8.00    --    0.00 -82.00-120.00   50
  6  ω     32.00  57.00   0.50    8.00    --    0.00  38.00 120.00   50
  7  ω    -50.00 -22.00   0.50    8.00    --    0.00 -82.00-150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0489237000
_diffrn_orient_matrix_UB_12      -0.0372141000
_diffrn_orient_matrix_UB_13      -0.0112476000
_diffrn_orient_matrix_UB_21      -0.0109142000
_diffrn_orient_matrix_UB_22      -0.0237067000
_diffrn_orient_matrix_UB_23      0.0357157000
_diffrn_orient_matrix_UB_31      -0.0585495000
_diffrn_orient_matrix_UB_32      -0.0266969000
_diffrn_orient_matrix_UB_33      -0.0160166000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4073
_reflns_number_total             4478
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.096
_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)+(0.0310P)²+5.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
Se1 Se 0.84214(9) 0.29927(6) 0.36923(5) 0.0189(2) Uani 1 1 d . . . . .
Se2 Se 0.94438(8) 0.67461(5) 0.45072(4) 0.01474(18) Uani 1 1 d . . . . .
Fe1 Fe 0.50187(10) 0.49719(7) 0.51399(5) 0.0088(2) Uani 1 1 d . . . . .
N1 N 0.5882(6) 0.4381(4) 0.6077(3) 0.0103(13) Uani 1 1 d . . . . .
N2 N 0.4136(6) 0.5840(4) 0.5952(3) 0.0106(12) Uani 1 1 d . . . . .
H2 H 0.3894 0.6476 0.5732 0.013 Uiso 1 1 calc R . . . .
N3 N 0.3129(6) 0.4221(4) 0.5208(3) 0.0108(12) Uani 1 1 d . . . . .
H3 H 0.3270 0.3603 0.5479 0.013 Uiso 1 1 calc R . . . .
N4 N 0.3987(6) 0.5545(5) 0.4248(3) 0.0109(13) Uani 1 1 d . . . . .
N5 N 0.6014(7) 0.4042(4) 0.4466(4) 0.0139(13) Uani 1 1 d . . . . .
N6 N 0.6686(7) 0.5817(4) 0.4998(3) 0.0138(13) Uani 1 1 d . . . . .
C1 C 0.6398(8) 0.3470(5) 0.6146(4) 0.0135(15) Uani 1 1 d . . . . .
H1 H 0.6398 0.3065 0.5718 0.016 Uiso 1 1 calc R . . . .
C2 C 0.6931(8) 0.3118(6) 0.6837(4) 0.0155(16) Uani 1 1 d . . . . .
H2A H 0.7283 0.2485 0.6871 0.019 Uiso 1 1 calc R . . . .
C3 C 0.6933(8) 0.3719(6) 0.7475(4) 0.0177(17) Uani 1 1 d . . . . .
H3A H 0.7284 0.3495 0.7944 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6406(8) 0.4658(6) 0.7405(4) 0.0138(15) Uani 1 1 d . . . . .
H4 H 0.6403 0.5078 0.7824 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5882(7) 0.4960(6) 0.6698(4) 0.0118(14) Uani 1 1 d . . . . .
C6 C 0.5248(8) 0.5953(5) 0.6559(4) 0.0120(15) Uani 1 1 d . . . . .
H6A H 0.4810 0.6203 0.7025 0.014 Uiso 1 1 calc R . . . .
H6B H 0.5999 0.6402 0.6394 0.014 Uiso 1 1 calc R . . . .
C7 C 0.2791(8) 0.5364(5) 0.6266(4) 0.0115(14) Uani 1 1 d . . . . .
H7 H 0.3092 0.4875 0.6643 0.014 Uiso 1 1 calc R . . . .
C8 C 0.1769(9) 0.6072(6) 0.6663(5) 0.0179(16) Uani 1 1 d . . . . .
H8A H 0.1474 0.6574 0.6304 0.021 Uiso 1 1 calc R . . . .
H8B H 0.2267 0.6383 0.7088 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0414(9) 0.5529(6) 0.6963(4) 0.0191(17) Uani 1 1 d . . . . .
H9A H 0.0702 0.5074 0.7360 0.023 Uiso 1 1 calc R . . . .
H9B H -0.0258 0.5992 0.7187 0.023 Uiso 1 1 calc R . . . .
C10 C -0.0335(8) 0.4982(6) 0.6317(4) 0.0204(16) Uani 1 1 d . . . . .
H10A H -0.0717 0.5445 0.5948 0.025 Uiso 1 1 calc R . . . .
H10B H -0.1145 0.4616 0.6524 0.025 Uiso 1 1 calc R . . . .
C11 C 0.0712(9) 0.4284(6) 0.5907(5) 0.0189(17) Uani 1 1 d . . . . .
H11A H 0.1024 0.3780 0.6261 0.023 Uiso 1 1 calc R . . . .
H11B H 0.0221 0.3974 0.5480 0.023 Uiso 1 1 calc R . . . .
C12 C 0.2031(7) 0.4846(5) 0.5616(4) 0.0125(15) Uani 1 1 d . . . . .
H12 H 0.1686 0.5339 0.5253 0.015 Uiso 1 1 calc R . . . .
C13 C 0.2673(8) 0.4051(5) 0.4401(4) 0.0132(15) Uani 1 1 d . . . . .
H13A H 0.1663 0.3851 0.4382 0.016 Uiso 1 1 calc R . . . .
H13B H 0.3263 0.3545 0.4170 0.016 Uiso 1 1 calc R . . . .
C14 C 0.2874(8) 0.4990(6) 0.3981(4) 0.0136(15) Uani 1 1 d . . . . .
C15 C 0.1967(8) 0.5307(6) 0.3396(4) 0.0165(17) Uani 1 1 d . . . . .
H15 H 0.1207 0.4917 0.3226 0.020 Uiso 1 1 calc R . . . .
C16 C 0.2205(9) 0.6207(6) 0.3068(4) 0.0187(17) Uani 1 1 d . . . . .
H16 H 0.1594 0.6436 0.2683 0.022 Uiso 1 1 calc R . . . .
C17 C 0.3368(9) 0.6767(6) 0.3319(4) 0.0179(16) Uani 1 1 d . . . . .
H17 H 0.3572 0.7364 0.3093 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4218(9) 0.6412(5) 0.3916(4) 0.0167(16) Uani 1 1 d . . . . .
H18 H 0.4981 0.6794 0.4094 0.020 Uiso 1 1 calc R . . . .
C19 C 0.6928(8) 0.3629(5) 0.4142(4) 0.0143(16) Uani 1 1 d . . . . .
C20 C 0.7744(8) 0.6200(5) 0.4809(4) 0.0119(15) Uani 1 1 d . . . . .


_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
Se1 C19 1.807(8) . ?
Se2 C20 1.813(8) . ?
Fe1 N1 1.989(6) . ?
Fe1 N2 2.022(6) . ?
Fe1 N3 2.026(6) . ?
Fe1 N4 1.984(6) . ?
Fe1 N5 1.963(6) . ?
Fe1 N6 1.941(7) . ?
N1 C1 1.345(9) . ?
N1 C5 1.343(9) . ?
N2 H2 0.9800 . ?
N2 C6 1.480(9) . ?
N2 C7 1.504(9) . ?
N3 H3 0.9800 . ?
N3 C12 1.505(9) . ?
N3 C13 1.485(9) . ?
N4 C14 1.359(9) . ?
N4 C18 1.342(10) . ?
N5 C19 1.162(10) . ?
N6 C20 1.155(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(10) . ?
C2 H2A 0.9300 . ?
C2 C3 1.386(11) . ?
C3 H3A 0.9300 . ?
C3 C4 1.385(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(10) . ?
C5 C6 1.505(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.520(10) . ?
C7 C12 1.510(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.545(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.519(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.536(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.526(10) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.495(11) . ?
C14 C15 1.388(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(12) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(11) . ?
C18 H18 0.9300 . ?

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
N1 Fe1 N2 80.1(2) . . ?
N1 Fe1 N3 95.0(2) . . ?
N2 Fe1 N3 85.1(2) . . ?
N4 Fe1 N1 174.9(2) . . ?
N4 Fe1 N2 97.0(2) . . ?
N4 Fe1 N3 80.6(2) . . ?
N5 Fe1 N1 92.2(3) . . ?
N5 Fe1 N2 172.3(3) . . ?
N5 Fe1 N3 96.0(2) . . ?
N5 Fe1 N4 90.8(3) . . ?
N6 Fe1 N1 91.9(2) . . ?
N6 Fe1 N2 93.1(3) . . ?
N6 Fe1 N3 172.4(3) . . ?
N6 Fe1 N4 92.3(2) . . ?
N6 Fe1 N5 86.8(3) . . ?
C1 N1 Fe1 126.5(5) . . ?
C5 N1 Fe1 114.8(5) . . ?
C5 N1 C1 118.7(6) . . ?
Fe1 N2 H2 110.1 . . ?
C6 N2 Fe1 106.5(4) . . ?
C6 N2 H2 110.1 . . ?
C6 N2 C7 110.8(6) . . ?
C7 N2 Fe1 109.1(4) . . ?
C7 N2 H2 110.1 . . ?
Fe1 N3 H3 110.9 . . ?
C12 N3 Fe1 108.3(4) . . ?
C12 N3 H3 110.9 . . ?
C13 N3 Fe1 105.5(4) . . ?
C13 N3 H3 110.9 . . ?
C13 N3 C12 110.3(6) . . ?
C14 N4 Fe1 113.9(5) . . ?
C18 N4 Fe1 127.9(5) . . ?
C18 N4 C14 118.1(7) . . ?
C19 N5 Fe1 161.4(6) . . ?
C20 N6 Fe1 167.4(6) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(7) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(7) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 114.1(6) . . ?
C4 C5 C6 123.3(7) . . ?
N2 C6 C5 106.7(6) . . ?
N2 C6 H6A 110.4 . . ?
N2 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N2 C7 H7 108.1 . . ?
N2 C7 C8 113.3(6) . . ?
N2 C7 C12 108.3(6) . . ?
C8 C7 H7 108.1 . . ?
C12 C7 H7 108.1 . . ?
C12 C7 C8 110.9(6) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.1(6) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.8(6) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.6(6) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.7(6) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N3 C12 C7 108.2(6) . . ?
N3 C12 C11 113.7(6) . . ?
N3 C12 H12 107.9 . . ?
C7 C12 C11 111.0(6) . . ?
C7 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
N3 C13 H13A 110.3 . . ?
N3 C13 H13B 110.3 . . ?
N3 C13 C14 106.9(6) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
N4 C14 C13 114.3(6) . . ?
N4 C14 C15 121.9(7) . . ?
C15 C14 C13 123.7(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.3(7) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.3(7) . . ?
C18 C17 H17 120.8 . . ?
N4 C18 C17 123.0(8) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N5 C19 Se1 176.3(7) . . ?
N6 C20 Se2 177.4(7) . . ?

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
Fe1 N1 C1 C2 -177.6(5) . . . . ?
Fe1 N1 C5 C4 178.3(5) . . . . ?
Fe1 N1 C5 C6 -1.0(7) . . . . ?
Fe1 N2 C6 C5 -44.0(6) . . . . ?
Fe1 N2 C7 C8 -160.0(5) . . . . ?
Fe1 N2 C7 C12 -36.6(6) . . . . ?
Fe1 N3 C12 C7 -39.9(6) . . . . ?
Fe1 N3 C12 C11 -163.6(5) . . . . ?
Fe1 N3 C13 C14 -44.9(6) . . . . ?
Fe1 N4 C14 C13 -1.4(7) . . . . ?
Fe1 N4 C14 C15 175.3(5) . . . . ?
Fe1 N4 C18 C17 -176.0(5) . . . . ?
N1 C1 C2 C3 0.0(11) . . . . ?
N1 C5 C6 N2 30.3(8) . . . . ?
N2 C7 C8 C9 179.6(6) . . . . ?
N2 C7 C12 N3 50.5(7) . . . . ?
N2 C7 C12 C11 175.9(6) . . . . ?
N3 C13 C14 N4 31.4(8) . . . . ?
N3 C13 C14 C15 -145.3(7) . . . . ?
N4 C14 C15 C16 0.6(10) . . . . ?
C1 N1 C5 C4 0.6(10) . . . . ?
C1 N1 C5 C6 -178.6(6) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 N1 -0.8(11) . . . . ?
C3 C4 C5 C6 178.4(7) . . . . ?
C4 C5 C6 N2 -149.0(7) . . . . ?
C5 N1 C1 C2 -0.2(10) . . . . ?
C6 N2 C7 C8 83.0(7) . . . . ?
C6 N2 C7 C12 -153.5(6) . . . . ?
C7 N2 C6 C5 74.6(7) . . . . ?
C7 C8 C9 C10 -55.7(9) . . . . ?
C8 C7 C12 N3 175.4(6) . . . . ?
C8 C7 C12 C11 -59.2(8) . . . . ?
C8 C9 C10 C11 55.5(8) . . . . ?
C9 C10 C11 C12 -56.0(8) . . . . ?
C10 C11 C12 N3 179.7(6) . . . . ?
C10 C11 C12 C7 57.5(8) . . . . ?
C12 N3 C13 C14 71.8(7) . . . . ?
C12 C7 C8 C9 57.6(8) . . . . ?
C13 N3 C12 C7 -154.9(6) . . . . ?
C13 N3 C12 C11 81.4(7) . . . . ?
C13 C14 C15 C16 177.0(7) . . . . ?
C14 N4 C18 C17 0.3(10) . . . . ?
C14 C15 C16 C17 1.5(11) . . . . ?
C15 C16 C17 C18 -2.6(11) . . . . ?
C16 C17 C18 N4 1.7(11) . . . . ?
C18 N4 C14 C13 -178.2(6) . . . . ?
C18 N4 C14 C15 -1.5(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 6.423
_oxdiff_exptl_absorpt_empirical_full_min 0.408
####################################################################### 
# 
# 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_rs-1-RT
_database_code_depnum_ccdc_archive 'CCDC 1968454'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Fe N6 Se2'
_chemical_formula_sum            'C20 H24 Fe N6 Se2'
_chemical_formula_weight         562.22
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   14.8907(11)
_cell_length_b                   9.1818(5)
_cell_length_c                   18.0651(12)
_cell_angle_alpha                90
_cell_angle_beta                 113.569(8)
_cell_angle_gamma                90
_cell_volume                     2263.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9380
_cell_measurement_theta_min      3.7170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23509
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  10.00   0.60   30.00    --    0.00 -82.00 -60.00   45
  2  ω    -76.00  28.40   0.60   30.00    --    0.00 -77.00 150.00  174
  3  ω    -89.00   9.40   0.60   30.00    --    0.00 -57.00-150.00  164
  4  ω    -27.00  -0.60   0.60   30.00    --    0.00 -82.00 -90.00   44
  5  ω    -41.00  -5.00   0.60   30.00    --    0.00 -77.00  30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324354000
_diffrn_orient_matrix_UB_12      0.0211714000
_diffrn_orient_matrix_UB_13      0.0393682000
_diffrn_orient_matrix_UB_21      -0.0168481000
_diffrn_orient_matrix_UB_22      0.0728418000
_diffrn_orient_matrix_UB_23      -0.0085770000
_diffrn_orient_matrix_UB_31      -0.0369164000
_diffrn_orient_matrix_UB_32      -0.0146118000
_diffrn_orient_matrix_UB_33      0.0145020000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3800
_reflns_number_total             4633
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.025
_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)+(0.0260P)²+1.6900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
Se1 Se 0.79184(3) 0.07791(5) 0.67268(2) 0.07729(14) Uani 1 1 d . . . . .
Se2 Se 0.75327(2) 0.82335(3) 0.45909(2) 0.05187(10) Uani 1 1 d . . . . .
Fe1 Fe 0.67224(2) 0.29859(4) 0.39683(2) 0.03358(10) Uani 1 1 d . . . . .
N1 N 0.80148(14) 0.2209(2) 0.37582(12) 0.0352(4) Uani 1 1 d . . . . .
N2 N 0.62510(14) 0.3040(2) 0.26342(12) 0.0347(4) Uani 1 1 d . . . . .
H2 H 0.5777 0.3832 0.2413 0.042 Uiso 1 1 calc R . . . .
N3 N 0.56748(14) 0.1105(2) 0.35608(12) 0.0386(5) Uani 1 1 d . . . . .
H3 H 0.6041 0.0187 0.3695 0.046 Uiso 1 1 calc R . . . .
N4 N 0.53204(16) 0.3803(3) 0.39449(14) 0.0480(6) Uani 1 1 d . . . . .
N5 N 0.72985(17) 0.2170(3) 0.51405(14) 0.0506(6) Uani 1 1 d . . . . .
N6 N 0.72907(17) 0.5136(2) 0.41476(15) 0.0494(6) Uani 1 1 d . . . . .
C1 C 0.88171(19) 0.1564(3) 0.42935(17) 0.0450(6) Uani 1 1 d . . . . .
H1 H 0.8843 0.1353 0.4805 0.054 Uiso 1 1 calc R . . . .
C2 C 0.96073(19) 0.1199(3) 0.4117(2) 0.0540(7) Uani 1 1 d . . . . .
H2A H 1.0165 0.0789 0.4511 0.065 Uiso 1 1 calc R . . . .
C3 C 0.9565(2) 0.1444(3) 0.3358(2) 0.0516(7) Uani 1 1 d . . . . .
H3A H 1.0083 0.1182 0.3222 0.062 Uiso 1 1 calc R . . . .
C4 C 0.87366(18) 0.2089(3) 0.27980(18) 0.0447(6) Uani 1 1 d . . . . .
H4 H 0.8681 0.2250 0.2273 0.054 Uiso 1 1 calc R . . . .
C5 C 0.79869(17) 0.2496(3) 0.30237(15) 0.0349(5) Uani 1 1 d . . . . .
C6 C 0.71247(18) 0.3361(3) 0.24739(16) 0.0427(6) Uani 1 1 d . . . . .
H6A H 0.7274 0.4392 0.2554 0.051 Uiso 1 1 calc R . . . .
H6B H 0.6994 0.3128 0.1917 0.051 Uiso 1 1 calc R . . . .
C7 C 0.57764(16) 0.1649(3) 0.22721(14) 0.0343(5) Uani 1 1 d . . . . .
H7 H 0.6290 0.0909 0.2394 0.041 Uiso 1 1 calc R . . . .
C8 C 0.5229(2) 0.1731(3) 0.13543(15) 0.0464(6) Uani 1 1 d . . . . .
H8A H 0.4738 0.2493 0.1218 0.056 Uiso 1 1 calc R . . . .
H8B H 0.5687 0.1982 0.1114 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4738(2) 0.0297(4) 0.10077(17) 0.0568(8) Uani 1 1 d . . . . .
H9A H 0.4374 0.0395 0.0429 0.068 Uiso 1 1 calc R . . . .
H9B H 0.5233 -0.0448 0.1101 0.068 Uiso 1 1 calc R . . . .
C10 C 0.4052(2) -0.0155(4) 0.13938(19) 0.0581(8) Uani 1 1 d . . . . .
H10A H 0.3779 -0.1103 0.1189 0.070 Uiso 1 1 calc R . . . .
H10B H 0.3515 0.0535 0.1245 0.070 Uiso 1 1 calc R . . . .
C11 C 0.4566(2) -0.0226(3) 0.23137(18) 0.0482(7) Uani 1 1 d . . . . .
H11A H 0.4085 -0.0426 0.2537 0.058 Uiso 1 1 calc R . . . .
H11B H 0.5034 -0.1021 0.2465 0.058 Uiso 1 1 calc R . . . .
C12 C 0.50979(16) 0.1187(3) 0.26733(15) 0.0357(5) Uani 1 1 d . . . . .
H12 H 0.4603 0.1951 0.2572 0.043 Uiso 1 1 calc R . . . .
C13 C 0.5055(2) 0.1221(4) 0.40204(18) 0.0573(8) Uani 1 1 d . . . . .
H13A H 0.5425 0.0922 0.4575 0.069 Uiso 1 1 calc R . . . .
H13B H 0.4493 0.0582 0.3787 0.069 Uiso 1 1 calc R . . . .
C14 C 0.4717(2) 0.2765(4) 0.40010(17) 0.0544(8) Uani 1 1 d . . . . .
C15 C 0.3832(2) 0.3107(6) 0.4042(2) 0.0838(13) Uani 1 1 d . . . . .
H15 H 0.3422 0.2377 0.4085 0.101 Uiso 1 1 calc R . . . .
C16 C 0.3571(3) 0.4545(7) 0.4016(3) 0.1062(18) Uani 1 1 d . . . . .
H16 H 0.2986 0.4796 0.4054 0.127 Uiso 1 1 calc R . . . .
C17 C 0.4161(3) 0.5603(5) 0.3936(3) 0.0910(14) Uani 1 1 d . . . . .
H17 H 0.3978 0.6577 0.3901 0.109 Uiso 1 1 calc R . . . .
C18 C 0.5041(2) 0.5201(4) 0.3906(2) 0.0643(9) Uani 1 1 d . . . . .
H18 H 0.5453 0.5922 0.3857 0.077 Uiso 1 1 calc R . . . .
C19 C 0.75378(19) 0.1614(3) 0.57606(17) 0.0450(6) Uani 1 1 d . . . . .
C20 C 0.74030(18) 0.6341(3) 0.43209(15) 0.0394(5) Uani 1 1 d . . . . .


_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
Se1 C19 1.779(3) . ?
Se2 C20 1.794(3) . ?
Fe1 N1 2.223(2) . ?
Fe1 N2 2.225(2) . ?
Fe1 N3 2.245(2) . ?
Fe1 N4 2.203(2) . ?
Fe1 N5 2.081(2) . ?
Fe1 N6 2.121(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.337(3) . ?
N2 H2 0.9800 . ?
N2 C6 1.471(3) . ?
N2 C7 1.480(3) . ?
N3 H3 0.9800 . ?
N3 C12 1.488(3) . ?
N3 C13 1.471(3) . ?
N4 C14 1.342(4) . ?
N4 C18 1.342(4) . ?
N5 C19 1.150(4) . ?
N6 C20 1.144(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.378(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.366(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.377(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 C6 1.499(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(3) . ?
C7 C12 1.520(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.528(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(3) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.501(5) . ?
C14 C15 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?

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
N1 Fe1 N2 75.05(7) . . ?
N1 Fe1 N3 103.46(7) . . ?
N2 Fe1 N3 77.60(7) . . ?
N4 Fe1 N1 169.95(8) . . ?
N4 Fe1 N2 94.90(8) . . ?
N4 Fe1 N3 74.16(8) . . ?
N5 Fe1 N1 91.46(9) . . ?
N5 Fe1 N2 159.02(9) . . ?
N5 Fe1 N3 90.37(9) . . ?
N5 Fe1 N4 98.28(9) . . ?
N5 Fe1 N6 101.69(10) . . ?
N6 Fe1 N1 90.27(8) . . ?
N6 Fe1 N2 94.49(8) . . ?
N6 Fe1 N3 161.55(8) . . ?
N6 Fe1 N4 90.17(9) . . ?
C1 N1 Fe1 127.06(18) . . ?
C5 N1 Fe1 114.89(15) . . ?
C5 N1 C1 118.0(2) . . ?
Fe1 N2 H2 108.7 . . ?
C6 N2 Fe1 107.27(15) . . ?
C6 N2 H2 108.7 . . ?
C6 N2 C7 112.9(2) . . ?
C7 N2 Fe1 110.33(14) . . ?
C7 N2 H2 108.7 . . ?
Fe1 N3 H3 109.6 . . ?
C12 N3 Fe1 109.89(15) . . ?
C12 N3 H3 109.6 . . ?
C13 N3 Fe1 105.64(16) . . ?
C13 N3 H3 109.6 . . ?
C13 N3 C12 112.5(2) . . ?
C14 N4 Fe1 114.5(2) . . ?
C18 N4 Fe1 126.7(2) . . ?
C18 N4 C14 118.7(3) . . ?
C19 N5 Fe1 172.8(2) . . ?
C20 N6 Fe1 161.4(2) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 120.8 . . ?
C2 C3 C4 118.4(3) . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 116.1(2) . . ?
C4 C5 C6 121.7(2) . . ?
N2 C6 C5 110.7(2) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7 107.9 . . ?
N2 C7 C8 112.9(2) . . ?
N2 C7 C12 108.71(19) . . ?
C8 C7 H7 107.9 . . ?
C12 C7 H7 107.9 . . ?
C12 C7 C8 111.3(2) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.4(2) . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.6(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.2(2) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.1(2) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N3 C12 C7 108.70(18) . . ?
N3 C12 C11 113.2(2) . . ?
N3 C12 H12 107.8 . . ?
C7 C12 C11 111.4(2) . . ?
C7 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
N3 C13 C14 109.6(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N4 C14 C13 116.3(2) . . ?
N4 C14 C15 121.6(4) . . ?
C15 C14 C13 122.1(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(4) . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 122.1(4) . . ?
N4 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N5 C19 Se1 179.1(3) . . ?
N6 C20 Se2 177.8(2) . . ?

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
Fe1 N1 C1 C2 -176.0(2) . . . . ?
Fe1 N1 C5 C4 179.78(18) . . . . ?
Fe1 N1 C5 C6 3.3(3) . . . . ?
Fe1 N2 C6 C5 43.2(2) . . . . ?
Fe1 N2 C7 C8 166.79(16) . . . . ?
Fe1 N2 C7 C12 42.7(2) . . . . ?
Fe1 N3 C12 C7 40.8(2) . . . . ?
Fe1 N3 C12 C11 165.19(16) . . . . ?
Fe1 N3 C13 C14 46.3(2) . . . . ?
Fe1 N4 C14 C13 -3.5(3) . . . . ?
Fe1 N4 C14 C15 176.2(3) . . . . ?
Fe1 N4 C18 C17 -176.7(3) . . . . ?
N1 C1 C2 C3 -2.8(4) . . . . ?
N1 C5 C6 N2 -32.0(3) . . . . ?
N2 C7 C8 C9 -178.9(2) . . . . ?
N2 C7 C12 N3 -55.9(2) . . . . ?
N2 C7 C12 C11 178.7(2) . . . . ?
N3 C13 C14 N4 -30.0(3) . . . . ?
N3 C13 C14 C15 150.2(3) . . . . ?
N4 C14 C15 C16 0.6(5) . . . . ?
C1 N1 C5 C4 2.9(3) . . . . ?
C1 N1 C5 C6 -173.6(2) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 N1 -3.8(4) . . . . ?
C3 C4 C5 C6 172.5(2) . . . . ?
C4 C5 C6 N2 151.4(2) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C6 N2 C7 C8 -73.2(2) . . . . ?
C6 N2 C7 C12 162.78(19) . . . . ?
C7 N2 C6 C5 -78.5(3) . . . . ?
C7 C8 C9 C10 56.7(3) . . . . ?
C8 C7 C12 N3 179.1(2) . . . . ?
C8 C7 C12 C11 53.7(3) . . . . ?
C8 C9 C10 C11 -55.2(3) . . . . ?
C9 C10 C11 C12 53.3(3) . . . . ?
C10 C11 C12 N3 -175.1(2) . . . . ?
C10 C11 C12 C7 -52.2(3) . . . . ?
C12 N3 C13 C14 -73.6(3) . . . . ?
C12 C7 C8 C9 -56.3(3) . . . . ?
C13 N3 C12 C7 158.2(2) . . . . ?
C13 N3 C12 C11 -77.4(3) . . . . ?
C13 C14 C15 C16 -179.7(3) . . . . ?
C14 N4 C18 C17 1.1(5) . . . . ?
C14 C15 C16 C17 1.3(7) . . . . ?
C15 C16 C17 C18 -2.0(7) . . . . ?
C16 C17 C18 N4 0.8(6) . . . . ?
C18 N4 C14 C13 178.4(3) . . . . ?
C18 N4 C14 C15 -1.8(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 3.382
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_rr-1-RT
_database_code_depnum_ccdc_archive 'CCDC 1968456'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Fe N6 Se2'
_chemical_formula_sum            'C20 H24 Fe N6 Se2'
_chemical_formula_weight         562.22
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5069(4)
_cell_length_b                   13.8221(7)
_cell_length_c                   17.6772(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2322.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    290.00(10)
_cell_measurement_theta_max      25.2290
_cell_measurement_theta_min      4.0610
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28183
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.653
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.923
_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  73.00   0.50   15.00    --    0.00  49.00 -60.00   78
  2  ω    -31.00  -6.00   0.50   15.00    --    0.00 -72.00 -12.00   50
  3  ω    -89.00 -37.00   0.50   15.00    --    0.00 -57.00 -60.00  104
  4  ω    -24.00  22.00   0.50   15.00    --    0.00 -57.00 -60.00   92
  5  ω    -45.00 -20.00   0.50   15.00    --    0.00 -82.00 -90.00   50
  6  ω    -79.00  16.00   0.50   15.00    --    0.00 -38.00-180.00  190
  7  ω    -25.00   0.00   0.50   15.00    --    0.00 -82.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359208000
_diffrn_orient_matrix_UB_12      0.0394273000
_diffrn_orient_matrix_UB_13      0.0169514000
_diffrn_orient_matrix_UB_21      -0.0473633000
_diffrn_orient_matrix_UB_22      -0.0326884000
_diffrn_orient_matrix_UB_23      0.0175158000
_diffrn_orient_matrix_UB_31      0.0450861000
_diffrn_orient_matrix_UB_32      -0.0029781000
_diffrn_orient_matrix_UB_33      0.0318877000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                4407
_reflns_number_total             5887
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 1529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.029
_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)+(0.0249P)²+1.5952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
Se1 Se 0.85036(8) 0.29361(5) 0.62185(4) 0.0717(2) Uani 1 1 d . . . . .
Se2 Se 0.94502(6) 0.68004(4) 0.55067(4) 0.05813(18) Uani 1 1 d . . . . .
Fe1 Fe 0.51198(6) 0.49883(5) 0.48846(4) 0.03748(16) Uani 1 1 d . . . . .
N1 N 0.6036(4) 0.4328(3) 0.3847(3) 0.0416(10) Uani 1 1 d . . . . .
N2 N 0.4187(4) 0.5802(3) 0.3929(2) 0.0375(9) Uani 1 1 d . . . . .
H2 H 0.3964 0.6459 0.4101 0.045 Uiso 1 1 calc R . . . .
N3 N 0.2979(4) 0.4350(3) 0.4820(2) 0.0415(10) Uani 1 1 d . . . . .
H3 H 0.3033 0.3710 0.4582 0.050 Uiso 1 1 calc R . . . .
N4 N 0.3937(4) 0.5657(3) 0.5826(2) 0.0433(10) Uani 1 1 d . . . . .
N5 N 0.6023(5) 0.3908(4) 0.5583(3) 0.0663(14) Uani 1 1 d . . . . .
N6 N 0.6785(5) 0.5967(4) 0.5018(3) 0.0636(14) Uani 1 1 d . . . . .
C1 C 0.6685(6) 0.3471(4) 0.3789(4) 0.0564(14) Uani 1 1 d . . . . .
H1 H 0.6735 0.3079 0.4216 0.068 Uiso 1 1 calc R . . . .
C2 C 0.7278(7) 0.3147(5) 0.3133(4) 0.0706(18) Uani 1 1 d . . . . .
H2A H 0.7726 0.2550 0.3114 0.085 Uiso 1 1 calc R . . . .
C3 C 0.7198(7) 0.3726(6) 0.2501(4) 0.0701(19) Uani 1 1 d . . . . .
H3A H 0.7574 0.3518 0.2043 0.084 Uiso 1 1 calc R . . . .
C4 C 0.6557(6) 0.4609(4) 0.2553(3) 0.0521(14) Uani 1 1 d . . . . .
H4 H 0.6518 0.5016 0.2134 0.063 Uiso 1 1 calc R . . . .
C5 C 0.5967(4) 0.4894(4) 0.3233(3) 0.0395(11) Uani 1 1 d . . . . .
C6 C 0.5280(5) 0.5861(4) 0.3338(3) 0.0457(13) Uani 1 1 d . . . . .
H6A H 0.5982 0.6336 0.3482 0.055 Uiso 1 1 calc R . . . .
H6B H 0.4859 0.6068 0.2865 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2869(5) 0.5330(4) 0.3668(3) 0.0370(11) Uani 1 1 d . . . . .
H7 H 0.3122 0.4763 0.3364 0.044 Uiso 1 1 calc R . . . .
C8 C 0.1964(6) 0.6001(5) 0.3181(3) 0.0552(15) Uani 1 1 d . . . . .
H8A H 0.2482 0.6176 0.2728 0.066 Uiso 1 1 calc R . . . .
H8B H 0.1769 0.6589 0.3460 0.066 Uiso 1 1 calc R . . . .
C9 C 0.0568(6) 0.5522(5) 0.2953(3) 0.0645(17) Uani 1 1 d . . . . .
H9A H 0.0001 0.5977 0.2668 0.077 Uiso 1 1 calc R . . . .
H9B H 0.0754 0.4966 0.2633 0.077 Uiso 1 1 calc R . . . .
C10 C -0.0220(5) 0.5204(6) 0.3651(3) 0.070(2) Uani 1 1 d . . . . .
H10A H -0.1081 0.4879 0.3501 0.085 Uiso 1 1 calc R . . . .
H10B H -0.0474 0.5768 0.3948 0.085 Uiso 1 1 calc R . . . .
C11 C 0.0664(6) 0.4521(5) 0.4134(4) 0.0615(16) Uani 1 1 d . . . . .
H11A H 0.0850 0.3933 0.3851 0.074 Uiso 1 1 calc R . . . .
H11B H 0.0141 0.4347 0.4585 0.074 Uiso 1 1 calc R . . . .
C12 C 0.2057(4) 0.4985(4) 0.4363(3) 0.0400(11) Uani 1 1 d . . . . .
H12 H 0.1838 0.5556 0.4670 0.048 Uiso 1 1 calc R . . . .
C13 C 0.2518(6) 0.4243(4) 0.5609(3) 0.0532(14) Uani 1 1 d . . . . .
H13A H 0.3035 0.3721 0.5849 0.064 Uiso 1 1 calc R . . . .
H13B H 0.1525 0.4083 0.5624 0.064 Uiso 1 1 calc R . . . .
C14 C 0.2773(5) 0.5173(4) 0.6028(3) 0.0463(13) Uani 1 1 d . . . . .
C15 C 0.1881(6) 0.5508(5) 0.6578(3) 0.0589(17) Uani 1 1 d . . . . .
H15 H 0.1079 0.5159 0.6706 0.071 Uiso 1 1 calc R . . . .
C16 C 0.2182(8) 0.6359(6) 0.6935(3) 0.073(2) Uani 1 1 d . . . . .
H16 H 0.1585 0.6596 0.7308 0.087 Uiso 1 1 calc R . . . .
C17 C 0.3361(8) 0.6858(5) 0.6740(3) 0.0690(18) Uani 1 1 d . . . . .
H17 H 0.3584 0.7438 0.6977 0.083 Uiso 1 1 calc R . . . .
C18 C 0.4221(6) 0.6485(4) 0.6183(3) 0.0565(15) Uani 1 1 d . . . . .
H18 H 0.5030 0.6823 0.6052 0.068 Uiso 1 1 calc R . . . .
C19 C 0.6982(6) 0.3530(4) 0.5843(3) 0.0490(14) Uani 1 1 d . . . . .
C20 C 0.7818(5) 0.6307(4) 0.5206(3) 0.0387(11) Uani 1 1 d . . . . .


_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
Se1 C19 1.791(6) . ?
Se2 C20 1.776(5) . ?
Fe1 N1 2.226(4) . ?
Fe1 N2 2.214(4) . ?
Fe1 N3 2.221(4) . ?
Fe1 N4 2.210(4) . ?
Fe1 N5 2.119(5) . ?
Fe1 N6 2.096(5) . ?
N1 C1 1.339(7) . ?
N1 C5 1.340(7) . ?
N2 H2 0.9800 . ?
N2 C6 1.477(6) . ?
N2 C7 1.487(6) . ?
N3 H3 0.9800 . ?
N3 C12 1.480(6) . ?
N3 C13 1.471(7) . ?
N4 C14 1.343(6) . ?
N4 C18 1.334(7) . ?
N5 C19 1.147(7) . ?
N6 C20 1.138(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(8) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(9) . ?
C3 H3A 0.9300 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 C6 1.499(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(7) . ?
C7 C12 1.528(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.537(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.509(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.526(7) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.503(8) . ?
C14 C15 1.370(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.360(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9300 . ?

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
N2 Fe1 N1 74.75(15) . . ?
N2 Fe1 N3 78.20(15) . . ?
N3 Fe1 N1 98.78(15) . . ?
N4 Fe1 N1 172.11(16) . . ?
N4 Fe1 N2 99.07(15) . . ?
N4 Fe1 N3 74.89(16) . . ?
N5 Fe1 N1 91.86(19) . . ?
N5 Fe1 N2 164.70(19) . . ?
N5 Fe1 N3 96.98(18) . . ?
N5 Fe1 N4 93.57(19) . . ?
N6 Fe1 N1 93.56(18) . . ?
N6 Fe1 N2 93.46(19) . . ?
N6 Fe1 N3 162.64(18) . . ?
N6 Fe1 N4 91.68(18) . . ?
N6 Fe1 N5 94.8(2) . . ?
C1 N1 Fe1 127.3(4) . . ?
C1 N1 C5 118.5(5) . . ?
C5 N1 Fe1 114.1(3) . . ?
Fe1 N2 H2 108.7 . . ?
C6 N2 Fe1 106.6(3) . . ?
C6 N2 H2 108.7 . . ?
C6 N2 C7 113.4(4) . . ?
C7 N2 Fe1 110.6(3) . . ?
C7 N2 H2 108.7 . . ?
Fe1 N3 H3 109.4 . . ?
C12 N3 Fe1 109.6(3) . . ?
C12 N3 H3 109.4 . . ?
C13 N3 Fe1 105.3(3) . . ?
C13 N3 H3 109.4 . . ?
C13 N3 C12 113.6(4) . . ?
C14 N4 Fe1 114.3(3) . . ?
C18 N4 Fe1 127.8(4) . . ?
C18 N4 C14 117.9(5) . . ?
C19 N5 Fe1 151.2(5) . . ?
C20 N6 Fe1 162.0(5) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.1(6) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2A 120.8 . . ?
C1 C2 C3 118.4(6) . . ?
C3 C2 H2A 120.8 . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 116.2(4) . . ?
C4 C5 C6 122.5(5) . . ?
N2 C6 C5 110.2(4) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7 108.4 . . ?
N2 C7 C8 112.5(4) . . ?
N2 C7 C12 108.2(4) . . ?
C8 C7 H7 108.4 . . ?
C12 C7 H7 108.4 . . ?
C12 C7 C8 111.0(4) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 111.8(5) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.9(5) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.4(5) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.5(5) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N3 C12 C7 108.9(3) . . ?
N3 C12 C11 114.2(5) . . ?
N3 C12 H12 107.6 . . ?
C7 C12 H12 107.6 . . ?
C11 C12 C7 110.8(4) . . ?
C11 C12 H12 107.6 . . ?
N3 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
N3 C13 C14 109.5(4) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N4 C14 C13 115.3(4) . . ?
N4 C14 C15 122.1(6) . . ?
C15 C14 C13 122.6(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(6) . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 122.6(6) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N5 C19 Se1 178.2(6) . . ?
N6 C20 Se2 178.2(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
Fe1 N1 C1 C2 -176.6(5) . . . . ?
Fe1 N1 C5 C4 176.6(4) . . . . ?
Fe1 N1 C5 C6 -0.7(5) . . . . ?
Fe1 N2 C6 C5 45.3(4) . . . . ?
Fe1 N2 C7 C8 163.1(3) . . . . ?
Fe1 N2 C7 C12 40.2(4) . . . . ?
Fe1 N3 C12 C7 42.8(5) . . . . ?
Fe1 N3 C12 C11 167.3(3) . . . . ?
Fe1 N3 C13 C14 48.6(5) . . . . ?
Fe1 N4 C14 C13 2.8(5) . . . . ?
Fe1 N4 C14 C15 -177.0(4) . . . . ?
Fe1 N4 C18 C17 176.5(4) . . . . ?
N1 C1 C2 C3 -0.4(10) . . . . ?
N1 C5 C6 N2 -30.7(6) . . . . ?
N2 C7 C8 C9 -176.7(4) . . . . ?
N2 C7 C12 N3 -55.4(5) . . . . ?
N2 C7 C12 C11 178.1(4) . . . . ?
N3 C13 C14 N4 -35.7(6) . . . . ?
N3 C13 C14 C15 144.1(5) . . . . ?
N4 C14 C15 C16 -0.2(8) . . . . ?
C1 N1 C5 C4 -0.3(7) . . . . ?
C1 N1 C5 C6 -177.6(5) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C3 C4 C5 C6 178.4(5) . . . . ?
C4 C5 C6 N2 152.1(4) . . . . ?
C5 N1 C1 C2 -0.2(9) . . . . ?
C6 N2 C7 C8 -77.2(5) . . . . ?
C6 N2 C7 C12 159.9(4) . . . . ?
C7 N2 C6 C5 -76.6(5) . . . . ?
C7 C8 C9 C10 56.3(6) . . . . ?
C8 C7 C12 N3 -179.3(4) . . . . ?
C8 C7 C12 C11 54.3(6) . . . . ?
C8 C9 C10 C11 -56.8(7) . . . . ?
C9 C10 C11 C12 57.2(7) . . . . ?
C10 C11 C12 N3 -178.7(4) . . . . ?
C10 C11 C12 C7 -55.3(6) . . . . ?
C12 N3 C13 C14 -71.3(5) . . . . ?
C12 C7 C8 C9 -55.4(6) . . . . ?
C13 N3 C12 C7 160.3(4) . . . . ?
C13 N3 C12 C11 -75.3(6) . . . . ?
C13 C14 C15 C16 180.0(5) . . . . ?
C14 N4 C18 C17 -0.7(8) . . . . ?
C14 C15 C16 C17 -0.1(9) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C16 C17 C18 N4 0.4(9) . . . . ?
C18 N4 C14 C13 -179.5(5) . . . . ?
C18 N4 C14 C15 0.7(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.758
####################################################################### 
# 
# 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_ss-2-100K
_database_code_depnum_ccdc_archive 'CCDC 1968457'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H24 Fe N6 Se2)'
_chemical_formula_sum            'C40 H48 Fe2 N12 Se4'
_chemical_formula_weight         1124.44
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   9.9457(3)
_cell_length_b                   13.9466(4)
_cell_length_c                   16.3545(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.321(2)
_cell_angle_gamma                90
_cell_volume                     2254.72(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13056
_cell_measurement_temperature    105.02(10)
_cell_measurement_theta_max      29.8290
_cell_measurement_theta_min      4.0220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27709
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00 -34.00   0.50   40.00    --    0.00 -49.00  57.00   50
  2  ω     31.00  56.00   0.50   40.00    --    0.00  49.00-155.00   50
  3  ω    -36.00  23.00   0.50   40.00    --    0.00 -82.00-180.00  118
  4  ω    -18.00  25.00   0.50   40.00    --    0.00  19.00 150.00   86
  5  ω     57.00  82.00   0.50   40.00    --    0.00  19.00 150.00   50
  6  ω     -3.00  69.00   0.50   40.00    --    0.00  57.00  30.00  144
  7  ω    -17.00  41.00   0.50   40.00    --    0.00  38.00   0.00  116
  8  ω    -59.00 -32.00   0.50   40.00    --    0.00 -38.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016772000
_diffrn_orient_matrix_UB_12      0.0203343000
_diffrn_orient_matrix_UB_13      -0.0398520000
_diffrn_orient_matrix_UB_21      -0.0625974000
_diffrn_orient_matrix_UB_22      -0.0231728000
_diffrn_orient_matrix_UB_23      -0.0118456000
_diffrn_orient_matrix_UB_31      -0.0350370000
_diffrn_orient_matrix_UB_32      0.0404485000
_diffrn_orient_matrix_UB_33      0.0132445000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                8538
_reflns_number_total             9041
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 3757 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9041
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.014
_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)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12), N8(H8), N9(H9), C27(H27), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
Se1 Se 0.84807(4) 0.61195(3) 1.19247(2) 0.02373(9) Uani 1 1 d . . . . .
Se2 Se 0.33074(3) 0.66039(2) 0.82575(2) 0.01604(8) Uani 1 1 d . . . . .
Fe1 Fe 0.61631(5) 0.41604(4) 0.97289(3) 0.01539(11) Uani 1 1 d . . . . .
N1 N 0.4689(3) 0.3569(2) 1.02810(18) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.5393(3) 0.3258(2) 0.88329(18) 0.0181(6) Uani 1 1 d . . . . .
H2 H 0.5596 0.3492 0.8295 0.022 Uiso 1 1 calc R . . . .
N3 N 0.7542(3) 0.3108(2) 1.00092(18) 0.0171(6) Uani 1 1 d . . . . .
H3 H 0.7354 0.2778 1.0514 0.020 Uiso 1 1 calc R . . . .
N4 N 0.7686(3) 0.4657(2) 0.91599(18) 0.0170(6) Uani 1 1 d . . . . .
N5 N 0.6859(3) 0.4930(2) 1.06803(18) 0.0205(7) Uani 1 1 d . . . . .
N6 N 0.4959(3) 0.5181(2) 0.92822(18) 0.0187(6) Uani 1 1 d . . . . .
C1 C 0.4584(4) 0.3529(3) 1.1089(2) 0.0204(7) Uani 1 1 d . . . . .
H1 H 0.5279 0.3782 1.1452 0.024 Uiso 1 1 calc R . . . .
C2 C 0.3474(4) 0.3121(3) 1.1407(2) 0.0241(8) Uani 1 1 d . . . . .
H2A H 0.3420 0.3120 1.1971 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2456(4) 0.2718(3) 1.0877(2) 0.0256(9) Uani 1 1 d . . . . .
H3A H 0.1702 0.2447 1.1076 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2579(4) 0.2724(3) 1.0037(2) 0.0231(8) Uani 1 1 d . . . . .
H4 H 0.1922 0.2439 0.9667 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3692(4) 0.3161(3) 0.9764(2) 0.0184(7) Uani 1 1 d . . . . .
C6 C 0.3902(4) 0.3222(3) 0.8864(2) 0.0193(8) Uani 1 1 d . . . . .
H6A H 0.3517 0.2665 0.8569 0.023 Uiso 1 1 calc R . . . .
H6B H 0.3475 0.3793 0.8618 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5994(4) 0.2284(3) 0.8997(2) 0.0183(7) Uani 1 1 d . . . . .
H7 H 0.5545 0.1992 0.9439 0.022 Uiso 1 1 calc R . . . .
C8 C 0.5804(4) 0.1612(3) 0.8254(2) 0.0245(8) Uani 1 1 d . . . . .
H8A H 0.4847 0.1532 0.8076 0.029 Uiso 1 1 calc R . . . .
H8B H 0.6232 0.1883 0.7802 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6439(4) 0.0643(3) 0.8500(3) 0.0286(9) Uani 1 1 d . . . . .
H9A H 0.5977 0.0364 0.8935 0.034 Uiso 1 1 calc R . . . .
H9B H 0.6329 0.0212 0.8032 0.034 Uiso 1 1 calc R . . . .
C10 C 0.7942(4) 0.0750(3) 0.8796(3) 0.0309(9) Uani 1 1 d . . . . .
H10A H 0.8414 0.0990 0.8350 0.037 Uiso 1 1 calc R . . . .
H10B H 0.8318 0.0127 0.8958 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8157(4) 0.1443(3) 0.9531(2) 0.0247(8) Uani 1 1 d . . . . .
H11A H 0.7780 0.1167 1.0001 0.030 Uiso 1 1 calc R . . . .
H11B H 0.9118 0.1542 0.9682 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7470(4) 0.2410(3) 0.9307(2) 0.0183(7) Uani 1 1 d . . . . .
H12 H 0.7923 0.2700 0.8866 0.022 Uiso 1 1 calc R . . . .
C13 C 0.8890(4) 0.3574(3) 1.0133(2) 0.0221(8) Uani 1 1 d . . . . .
H13A H 0.9600 0.3104 1.0101 0.027 Uiso 1 1 calc R . . . .
H13B H 0.9023 0.3881 1.0668 0.027 Uiso 1 1 calc R . . . .
C14 C 0.8919(4) 0.4314(3) 0.9456(2) 0.0205(7) Uani 1 1 d . . . . .
C15 C 1.0095(4) 0.4598(3) 0.9146(3) 0.0265(9) Uani 1 1 d . . . . .
H15 H 1.0925 0.4347 0.9361 0.032 Uiso 1 1 calc R . . . .
C16 C 1.0025(4) 0.5261(3) 0.8512(3) 0.0288(9) Uani 1 1 d . . . . .
H16 H 1.0805 0.5465 0.8298 0.035 Uiso 1 1 calc R . . . .
C17 C 0.8774(4) 0.5612(3) 0.8203(2) 0.0248(8) Uani 1 1 d . . . . .
H17 H 0.8700 0.6054 0.7775 0.030 Uiso 1 1 calc R . . . .
C18 C 0.7626(4) 0.5299(3) 0.8540(2) 0.0194(7) Uani 1 1 d . . . . .
H18 H 0.6787 0.5541 0.8329 0.023 Uiso 1 1 calc R . . . .
C19 C 0.4301(4) 0.5748(3) 0.8903(2) 0.0168(7) Uani 1 1 d . . . . .
C20 C 0.7471(4) 0.5401(3) 1.1173(2) 0.0187(7) Uani 1 1 d . . . . .
Se3 Se 0.70568(4) 0.93389(3) 0.65131(2) 0.02679(10) Uani 1 1 d . . . . .
Se4 Se 0.19470(4) 0.85225(3) 0.29459(2) 0.02351(9) Uani 1 1 d . . . . .
Fe2 Fe 0.38912(5) 0.68366(3) 0.54278(3) 0.01770(12) Uani 1 1 d . . . . .
N7 N 0.2488(3) 0.7441(2) 0.60279(19) 0.0234(7) Uani 1 1 d . . . . .
N8 N 0.2377(3) 0.5864(2) 0.51900(19) 0.0211(7) Uani 1 1 d . . . . .
H8 H 0.2473 0.5528 0.4673 0.025 Uiso 1 1 calc R . . . .
N9 N 0.4572(3) 0.5918(2) 0.63388(18) 0.0173(6) Uani 1 1 d . . . . .
H9 H 0.4359 0.6161 0.6872 0.021 Uiso 1 1 calc R . . . .
N10 N 0.5339(3) 0.6168(2) 0.48994(18) 0.0183(6) Uani 1 1 d . . . . .
N11 N 0.5208(3) 0.7823(2) 0.57842(19) 0.0220(7) Uani 1 1 d . . . . .
N12 N 0.3254(3) 0.7552(2) 0.4442(2) 0.0237(7) Uani 1 1 d . . . . .
C21 C 0.2712(5) 0.8085(3) 0.6650(2) 0.0278(9) Uani 1 1 d . . . . .
H21 H 0.3592 0.8288 0.6811 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1666(5) 0.8449(4) 0.7055(3) 0.0378(11) Uani 1 1 d . . . . .
H22 H 0.1843 0.8885 0.7483 0.045 Uiso 1 1 calc R . . . .
C23 C 0.0367(5) 0.8153(4) 0.6810(3) 0.0444(13) Uani 1 1 d . . . . .
H23 H -0.0347 0.8390 0.7073 0.053 Uiso 1 1 calc R . . . .
C24 C 0.0120(5) 0.7503(4) 0.6172(3) 0.0419(12) Uani 1 1 d . . . . .
H24 H -0.0757 0.7303 0.5998 0.050 Uiso 1 1 calc R . . . .
C25 C 0.1212(4) 0.7154(3) 0.5796(3) 0.0307(9) Uani 1 1 d . . . . .
C26 C 0.1093(4) 0.6416(3) 0.5118(3) 0.0282(9) Uani 1 1 d . . . . .
H26A H 0.0336 0.5991 0.5174 0.034 Uiso 1 1 calc R . . . .
H26B H 0.0947 0.6727 0.4586 0.034 Uiso 1 1 calc R . . . .
C27 C 0.2425(4) 0.5160(3) 0.5885(2) 0.0204(8) Uani 1 1 d . . . . .
H27 H 0.2031 0.5467 0.6342 0.024 Uiso 1 1 calc R . . . .
C28 C 0.1640(4) 0.4232(3) 0.5665(2) 0.0277(9) Uani 1 1 d . . . . .
H28A H 0.1950 0.3952 0.5177 0.033 Uiso 1 1 calc R . . . .
H28B H 0.0685 0.4377 0.5545 0.033 Uiso 1 1 calc R . . . .
C29 C 0.1840(4) 0.3507(3) 0.6378(3) 0.0325(9) Uani 1 1 d . . . . .
H29A H 0.1431 0.3754 0.6847 0.039 Uiso 1 1 calc R . . . .
H29B H 0.1396 0.2908 0.6211 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3339(4) 0.3327(3) 0.6623(2) 0.0263(9) Uani 1 1 d . . . . .
H30A H 0.3732 0.3039 0.6164 0.032 Uiso 1 1 calc R . . . .
H30B H 0.3448 0.2879 0.7080 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4083(4) 0.4255(3) 0.6871(2) 0.0223(8) Uani 1 1 d . . . . .
H31A H 0.5038 0.4123 0.7016 0.027 Uiso 1 1 calc R . . . .
H31B H 0.3727 0.4528 0.7348 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3905(4) 0.4967(3) 0.6157(2) 0.0185(7) Uani 1 1 d . . . . .
H32 H 0.4302 0.4682 0.5692 0.022 Uiso 1 1 calc R . . . .
C33 C 0.6060(4) 0.5851(3) 0.6325(2) 0.0189(7) Uani 1 1 d . . . . .
H33A H 0.6412 0.5291 0.6629 0.023 Uiso 1 1 calc R . . . .
H33B H 0.6501 0.6416 0.6575 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6317(4) 0.5774(3) 0.5436(2) 0.0183(7) Uani 1 1 d . . . . .
C35 C 0.7444(4) 0.5327(3) 0.5188(2) 0.0223(8) Uani 1 1 d . . . . .
H35 H 0.8089 0.5050 0.5571 0.027 Uiso 1 1 calc R . . . .
C36 C 0.7591(4) 0.5299(3) 0.4349(3) 0.0273(9) Uani 1 1 d . . . . .
H36 H 0.8353 0.5023 0.4163 0.033 Uiso 1 1 calc R . . . .
C37 C 0.6589(4) 0.5688(3) 0.3801(2) 0.0263(9) Uani 1 1 d . . . . .
H37 H 0.6662 0.5667 0.3240 0.032 Uiso 1 1 calc R . . . .
C38 C 0.5473(4) 0.6110(3) 0.4089(2) 0.0219(8) Uani 1 1 d . . . . .
H38 H 0.4796 0.6361 0.3712 0.026 Uiso 1 1 calc R . . . .
C39 C 0.5938(4) 0.8425(3) 0.6044(2) 0.0209(8) Uani 1 1 d . . . . .
C40 C 0.2762(4) 0.7934(3) 0.3849(2) 0.0203(8) Uani 1 1 d . . . . .


_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
Se1 C20 1.803(4) . ?
Se2 C19 1.812(4) . ?
Fe1 N1 1.984(3) . ?
Fe1 N2 2.017(3) . ?
Fe1 N3 2.027(3) . ?
Fe1 N4 1.988(3) . ?
Fe1 N5 1.953(3) . ?
Fe1 N6 1.950(3) . ?
N1 C1 1.339(4) . ?
N1 C5 1.356(5) . ?
N2 H2 0.9800 . ?
N2 C6 1.491(5) . ?
N2 C7 1.496(5) . ?
N3 H3 0.9800 . ?
N3 C12 1.501(4) . ?
N3 C13 1.484(5) . ?
N4 C14 1.355(5) . ?
N4 C18 1.350(5) . ?
N5 C20 1.159(5) . ?
N6 C19 1.162(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.393(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.392(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C6 1.512(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(5) . ?
C7 C12 1.510(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.527(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.527(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.539(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.538(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.517(5) . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9300 . ?
Se3 C39 1.807(4) . ?
Se4 C40 1.802(4) . ?
Fe2 N7 1.980(3) . ?
Fe2 N8 2.033(3) . ?
Fe2 N9 2.024(3) . ?
Fe2 N10 1.991(3) . ?
Fe2 N11 1.945(4) . ?
Fe2 N12 1.942(3) . ?
N7 C21 1.358(5) . ?
N7 C25 1.345(6) . ?
N8 H8 0.9800 . ?
N8 C26 1.484(5) . ?
N8 C27 1.498(5) . ?
N9 H9 0.9800 . ?
N9 C32 1.498(5) . ?
N9 C33 1.486(4) . ?
N10 C34 1.353(5) . ?
N10 C38 1.350(5) . ?
N11 C39 1.159(5) . ?
N12 C40 1.167(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(6) . ?
C25 C26 1.508(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.534(5) . ?
C27 C32 1.514(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.539(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.521(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.524(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.528(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.507(5) . ?
C34 C35 1.382(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(6) . ?
C38 H38 0.9300 . ?

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
N1 Fe1 N2 80.28(12) . . ?
N1 Fe1 N3 96.40(12) . . ?
N1 Fe1 N4 175.82(12) . . ?
N2 Fe1 N3 84.58(12) . . ?
N4 Fe1 N2 97.17(12) . . ?
N4 Fe1 N3 80.01(12) . . ?
N5 Fe1 N1 94.61(13) . . ?
N5 Fe1 N2 173.86(12) . . ?
N5 Fe1 N3 92.66(13) . . ?
N5 Fe1 N4 87.73(13) . . ?
N6 Fe1 N1 91.14(12) . . ?
N6 Fe1 N2 90.86(13) . . ?
N6 Fe1 N3 170.39(13) . . ?
N6 Fe1 N4 92.22(13) . . ?
N6 Fe1 N5 92.66(13) . . ?
C1 N1 Fe1 127.5(3) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Fe1 114.7(2) . . ?
Fe1 N2 H2 110.2 . . ?
C6 N2 Fe1 107.2(2) . . ?
C6 N2 H2 110.2 . . ?
C6 N2 C7 110.0(3) . . ?
C7 N2 Fe1 108.9(2) . . ?
C7 N2 H2 110.2 . . ?
Fe1 N3 H3 110.1 . . ?
C12 N3 Fe1 108.8(2) . . ?
C12 N3 H3 110.1 . . ?
C13 N3 Fe1 106.9(2) . . ?
C13 N3 H3 110.1 . . ?
C13 N3 C12 110.8(3) . . ?
C14 N4 Fe1 114.6(2) . . ?
C18 N4 Fe1 127.6(3) . . ?
C18 N4 C14 117.8(3) . . ?
C20 N5 Fe1 168.0(3) . . ?
C19 N6 Fe1 169.7(3) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.7(4) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 122.8(3) . . ?
N2 C6 C5 106.3(3) . . ?
N2 C6 H6A 110.5 . . ?
N2 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N2 C7 H7 107.7 . . ?
N2 C7 C8 113.7(3) . . ?
N2 C7 C12 108.0(3) . . ?
C8 C7 H7 107.7 . . ?
C12 C7 H7 107.7 . . ?
C12 C7 C8 111.7(3) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C7 108.8(3) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.1(3) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.9(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.2(3) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N3 C12 C7 107.2(3) . . ?
N3 C12 C11 113.8(3) . . ?
N3 C12 H12 108.0 . . ?
C7 C12 C11 111.6(3) . . ?
C7 C12 H12 108.0 . . ?
C11 C12 H12 108.0 . . ?
N3 C13 H13A 110.4 . . ?
N3 C13 H13B 110.4 . . ?
N3 C13 C14 106.8(3) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
N4 C14 C13 114.3(3) . . ?
N4 C14 C15 122.5(4) . . ?
C15 C14 C13 123.2(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(4) . . ?
C18 C17 H17 120.3 . . ?
N4 C18 C17 122.3(4) . . ?
N4 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
N6 C19 Se2 176.6(3) . . ?
N5 C20 Se1 177.9(3) . . ?
N7 Fe2 N8 80.28(14) . . ?
N7 Fe2 N9 95.81(12) . . ?
N7 Fe2 N10 175.67(13) . . ?
N9 Fe2 N8 84.20(12) . . ?
N10 Fe2 N8 99.24(12) . . ?
N10 Fe2 N9 79.86(12) . . ?
N11 Fe2 N7 92.21(14) . . ?
N11 Fe2 N8 172.00(13) . . ?
N11 Fe2 N9 93.88(12) . . ?
N11 Fe2 N10 88.04(13) . . ?
N12 Fe2 N7 90.54(13) . . ?
N12 Fe2 N8 90.96(13) . . ?
N12 Fe2 N9 171.25(13) . . ?
N12 Fe2 N10 93.77(13) . . ?
N12 Fe2 N11 91.88(14) . . ?
C21 N7 Fe2 125.9(3) . . ?
C25 N7 Fe2 115.4(3) . . ?
C25 N7 C21 118.7(4) . . ?
Fe2 N8 H8 110.1 . . ?
C26 N8 Fe2 106.4(2) . . ?
C26 N8 H8 110.1 . . ?
C26 N8 C27 110.8(3) . . ?
C27 N8 Fe2 109.3(2) . . ?
C27 N8 H8 110.1 . . ?
Fe2 N9 H9 110.4 . . ?
C32 N9 Fe2 108.0(2) . . ?
C32 N9 H9 110.4 . . ?
C33 N9 Fe2 106.4(2) . . ?
C33 N9 H9 110.4 . . ?
C33 N9 C32 111.2(3) . . ?
C34 N10 Fe2 114.3(2) . . ?
C38 N10 Fe2 127.5(3) . . ?
C38 N10 C34 118.1(3) . . ?
C39 N11 Fe2 175.0(3) . . ?
C40 N12 Fe2 173.8(3) . . ?
N7 C21 H21 119.0 . . ?
N7 C21 C22 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.7 . . ?
C23 C24 C25 118.7(5) . . ?
C25 C24 H24 120.7 . . ?
N7 C25 C24 121.9(5) . . ?
N7 C25 C26 113.9(3) . . ?
C24 C25 C26 124.2(4) . . ?
N8 C26 C25 107.4(3) . . ?
N8 C26 H26A 110.2 . . ?
N8 C26 H26B 110.2 . . ?
C25 C26 H26A 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
N8 C27 H27 108.1 . . ?
N8 C27 C28 113.7(3) . . ?
N8 C27 C32 106.7(3) . . ?
C28 C27 H27 108.1 . . ?
C32 C27 H27 108.1 . . ?
C32 C27 C28 111.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.9(3) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.4(3) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.3(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C30 C31 C32 109.7(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N9 C32 C27 107.2(3) . . ?
N9 C32 C31 114.3(3) . . ?
N9 C32 H32 107.8 . . ?
C27 C32 C31 111.6(3) . . ?
C27 C32 H32 107.8 . . ?
C31 C32 H32 107.8 . . ?
N9 C33 H33A 110.3 . . ?
N9 C33 H33B 110.3 . . ?
N9 C33 C34 107.1(3) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
N10 C34 C33 114.3(3) . . ?
N10 C34 C35 122.8(3) . . ?
C35 C34 C33 122.9(3) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.5(4) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.8(4) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
N10 C38 C37 121.9(4) . . ?
N10 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N11 C39 Se3 176.3(3) . . ?
N12 C40 Se4 178.1(3) . . ?

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
Fe1 N1 C1 C2 177.8(3) . . . . ?
Fe1 N1 C5 C4 -179.3(3) . . . . ?
Fe1 N1 C5 C6 0.8(4) . . . . ?
Fe1 N2 C6 C5 -42.8(3) . . . . ?
Fe1 N2 C7 C8 -164.0(2) . . . . ?
Fe1 N2 C7 C12 -39.5(3) . . . . ?
Fe1 N3 C12 C7 -39.7(3) . . . . ?
Fe1 N3 C12 C11 -163.6(2) . . . . ?
Fe1 N3 C13 C14 -42.5(3) . . . . ?
Fe1 N4 C14 C13 3.3(4) . . . . ?
Fe1 N4 C14 C15 -178.5(3) . . . . ?
Fe1 N4 C18 C17 178.3(3) . . . . ?
N1 C1 C2 C3 1.8(6) . . . . ?
N1 C5 C6 N2 28.1(4) . . . . ?
N2 C7 C8 C9 -179.3(3) . . . . ?
N2 C7 C12 N3 52.1(3) . . . . ?
N2 C7 C12 C11 177.3(3) . . . . ?
N3 C13 C14 N4 26.5(4) . . . . ?
N3 C13 C14 C15 -151.7(4) . . . . ?
N4 C14 C15 C16 0.3(6) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
C1 N1 C5 C6 -178.9(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -2.1(6) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
C3 C4 C5 C6 -178.8(4) . . . . ?
C4 C5 C6 N2 -151.8(3) . . . . ?
C5 N1 C1 C2 -2.6(5) . . . . ?
C6 N2 C7 C8 78.7(4) . . . . ?
C6 N2 C7 C12 -156.7(3) . . . . ?
C7 N2 C6 C5 75.5(3) . . . . ?
C7 C8 C9 C10 -58.7(4) . . . . ?
C8 C7 C12 N3 177.8(3) . . . . ?
C8 C7 C12 C11 -56.9(4) . . . . ?
C8 C9 C10 C11 58.1(4) . . . . ?
C9 C10 C11 C12 -54.7(4) . . . . ?
C10 C11 C12 N3 175.8(3) . . . . ?
C10 C11 C12 C7 54.3(4) . . . . ?
C12 N3 C13 C14 76.0(4) . . . . ?
C12 C7 C8 C9 58.2(4) . . . . ?
C13 N3 C12 C7 -157.0(3) . . . . ?
C13 N3 C12 C11 79.0(4) . . . . ?
C13 C14 C15 C16 178.4(4) . . . . ?
C14 N4 C18 C17 0.0(5) . . . . ?
C14 C15 C16 C17 -0.6(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 N4 -0.2(6) . . . . ?
C18 N4 C14 C13 -178.2(3) . . . . ?
C18 N4 C14 C15 0.0(5) . . . . ?
Fe2 N7 C21 C22 -177.9(3) . . . . ?
Fe2 N7 C25 C24 178.9(3) . . . . ?
Fe2 N7 C25 C26 0.2(4) . . . . ?
Fe2 N8 C26 C25 -42.3(3) . . . . ?
Fe2 N8 C27 C28 -162.2(3) . . . . ?
Fe2 N8 C27 C32 -38.3(3) . . . . ?
Fe2 N9 C32 C27 -43.8(3) . . . . ?
Fe2 N9 C32 C31 -168.0(2) . . . . ?
Fe2 N9 C33 C34 -43.1(3) . . . . ?
Fe2 N10 C34 C33 4.6(4) . . . . ?
Fe2 N10 C34 C35 -176.4(3) . . . . ?
Fe2 N10 C38 C37 174.7(3) . . . . ?
N7 C21 C22 C23 -0.6(6) . . . . ?
N7 C25 C26 N8 28.6(5) . . . . ?
N8 C27 C28 C29 174.8(3) . . . . ?
N8 C27 C32 N9 54.0(4) . . . . ?
N8 C27 C32 C31 179.9(3) . . . . ?
N9 C33 C34 N10 26.1(4) . . . . ?
N9 C33 C34 C35 -153.0(3) . . . . ?
N10 C34 C35 C36 1.4(6) . . . . ?
C21 N7 C25 C24 0.4(6) . . . . ?
C21 N7 C25 C26 -178.2(3) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C23 C24 C25 N7 -1.0(7) . . . . ?
C23 C24 C25 C26 177.5(4) . . . . ?
C24 C25 C26 N8 -150.0(4) . . . . ?
C25 N7 C21 C22 0.4(6) . . . . ?
C26 N8 C27 C28 80.9(4) . . . . ?
C26 N8 C27 C32 -155.2(3) . . . . ?
C27 N8 C26 C25 76.4(4) . . . . ?
C27 C28 C29 C30 -54.7(5) . . . . ?
C28 C27 C32 N9 178.9(3) . . . . ?
C28 C27 C32 C31 -55.2(4) . . . . ?
C28 C29 C30 C31 57.8(4) . . . . ?
C29 C30 C31 C32 -58.5(4) . . . . ?
C30 C31 C32 N9 178.7(3) . . . . ?
C30 C31 C32 C27 56.8(4) . . . . ?
C32 N9 C33 C34 74.2(3) . . . . ?
C32 C27 C28 C29 53.8(4) . . . . ?
C33 N9 C32 C27 -160.1(3) . . . . ?
C33 N9 C32 C31 75.7(4) . . . . ?
C33 C34 C35 C36 -179.6(4) . . . . ?
C34 N10 C38 C37 -1.9(6) . . . . ?
C34 C35 C36 C37 -2.2(6) . . . . ?
C35 C36 C37 C38 1.1(6) . . . . ?
C36 C37 C38 N10 1.0(6) . . . . ?
C38 N10 C34 C33 -178.4(3) . . . . ?
C38 N10 C34 C35 0.7(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.414
_oxdiff_exptl_absorpt_empirical_full_min 0.687
####################################################################### 
# 
# 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_rr-1-100K
_database_code_depnum_ccdc_archive 'CCDC 1968459'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 Fe N6 Se2'
_chemical_formula_sum            'C20 H24 Fe N6 Se2'
_chemical_formula_weight         562.22
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2102(3)
_cell_length_b                   13.7508(4)
_cell_length_c                   17.4083(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2204.72(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6268
_cell_measurement_temperature    103(5)
_cell_measurement_theta_max      29.3650
_cell_measurement_theta_min      3.7780
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    4.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20373
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  87.00   0.50    5.00    --    0.00  53.00 -65.00   50
  2  ω     -1.00  38.00   0.50    5.00    --    0.00  53.00 -65.00   78
  3  ω    -88.00  20.00   0.50    5.00    --    0.00 -57.00 -60.00  216
  4  ω    -85.00 -49.00   0.50    5.00    --    0.00 -38.00  60.00   72
  5  ω    -17.00   8.00   0.50    5.00    --    0.00 -38.00  60.00   50
  6  ω    -56.00 -31.00   0.50    5.00    --    0.00 -68.00 -13.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359011000
_diffrn_orient_matrix_UB_12      0.0387264000
_diffrn_orient_matrix_UB_13      0.0190873000
_diffrn_orient_matrix_UB_21      -0.0476550000
_diffrn_orient_matrix_UB_22      -0.0337559000
_diffrn_orient_matrix_UB_23      0.0177109000
_diffrn_orient_matrix_UB_31      0.0487388000
_diffrn_orient_matrix_UB_32      -0.0045208000
_diffrn_orient_matrix_UB_33      0.0313313000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4190
_reflns_number_total             4498
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.046
_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)+(0.0169P)²+0.3564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
Se1 Se 0.84204(5) 0.70080(3) 0.36934(3) 0.01913(11) Uani 1 1 d . . . . .
Se2 Se 0.94427(4) 0.32537(3) 0.45070(3) 0.01506(10) Uani 1 1 d . . . . .
Fe1 Fe 0.50180(6) 0.50282(4) 0.51394(3) 0.00912(12) Uani 1 1 d . . . . .
N1 N 0.5883(3) 0.5617(2) 0.60732(19) 0.0094(7) Uani 1 1 d . . . . .
N2 N 0.4135(3) 0.4163(2) 0.5948(2) 0.0104(7) Uani 1 1 d . . . . .
H2 H 0.3892 0.3529 0.5726 0.013 Uiso 1 1 calc R . . . .
N3 N 0.3128(3) 0.5773(2) 0.52055(19) 0.0116(7) Uani 1 1 d . . . . .
H3 H 0.3270 0.6390 0.5478 0.014 Uiso 1 1 calc R . . . .
N4 N 0.3985(3) 0.4455(2) 0.42506(19) 0.0114(7) Uani 1 1 d . . . . .
N5 N 0.6008(3) 0.5960(2) 0.4460(2) 0.0137(7) Uani 1 1 d . . . . .
N6 N 0.6692(4) 0.4182(2) 0.49989(19) 0.0127(7) Uani 1 1 d . . . . .
C1 C 0.6402(4) 0.6527(3) 0.6146(2) 0.0131(8) Uani 1 1 d . . . . .
H1 H 0.6415 0.6929 0.5717 0.016 Uiso 1 1 calc R . . . .
C2 C 0.6916(4) 0.6884(3) 0.6836(2) 0.0167(9) Uani 1 1 d . . . . .
H2A H 0.7244 0.7522 0.6870 0.020 Uiso 1 1 calc R . . . .
C3 C 0.6938(4) 0.6286(3) 0.7477(2) 0.0164(9) Uani 1 1 d . . . . .
H3A H 0.7294 0.6511 0.7945 0.020 Uiso 1 1 calc R . . . .
C4 C 0.6416(4) 0.5346(3) 0.7403(2) 0.0142(8) Uani 1 1 d . . . . .
H4 H 0.6418 0.4927 0.7822 0.017 Uiso 1 1 calc R . . . .
C5 C 0.5891(4) 0.5036(3) 0.6699(2) 0.0111(8) Uani 1 1 d . . . . .
C6 C 0.5256(4) 0.4047(3) 0.6549(2) 0.0125(8) Uani 1 1 d . . . . .
H6A H 0.6006 0.3602 0.6377 0.015 Uiso 1 1 calc R . . . .
H6B H 0.4826 0.3787 0.7015 0.015 Uiso 1 1 calc R . . . .
C7 C 0.2797(4) 0.4635(3) 0.6265(2) 0.0117(8) Uani 1 1 d . . . . .
H7 H 0.3101 0.5124 0.6642 0.014 Uiso 1 1 calc R . . . .
C8 C 0.1768(4) 0.3926(3) 0.6666(3) 0.0176(9) Uani 1 1 d . . . . .
H8A H 0.2266 0.3617 0.7092 0.021 Uiso 1 1 calc R . . . .
H8B H 0.1474 0.3422 0.6308 0.021 Uiso 1 1 calc R . . . .
C9 C 0.0412(4) 0.4469(3) 0.6965(3) 0.0202(9) Uani 1 1 d . . . . .
H9A H -0.0262 0.4006 0.7187 0.024 Uiso 1 1 calc R . . . .
H9B H 0.0697 0.4923 0.7364 0.024 Uiso 1 1 calc R . . . .
C10 C -0.0329(4) 0.5019(3) 0.6314(3) 0.0206(9) Uani 1 1 d . . . . .
H10A H -0.1139 0.5387 0.6519 0.025 Uiso 1 1 calc R . . . .
H10B H -0.0710 0.4556 0.5945 0.025 Uiso 1 1 calc R . . . .
C11 C 0.0715(5) 0.5714(3) 0.5905(3) 0.0190(9) Uani 1 1 d . . . . .
H11A H 0.0222 0.6022 0.5477 0.023 Uiso 1 1 calc R . . . .
H11B H 0.1025 0.6218 0.6259 0.023 Uiso 1 1 calc R . . . .
C12 C 0.2037(4) 0.5156(3) 0.5612(2) 0.0118(8) Uani 1 1 d . . . . .
H12 H 0.1693 0.4663 0.5249 0.014 Uiso 1 1 calc R . . . .
C13 C 0.2680(4) 0.5952(3) 0.4405(2) 0.0146(9) Uani 1 1 d . . . . .
H13A H 0.3277 0.6455 0.4176 0.018 Uiso 1 1 calc R . . . .
H13B H 0.1673 0.6158 0.4386 0.018 Uiso 1 1 calc R . . . .
C14 C 0.2872(4) 0.5001(3) 0.3978(2) 0.0129(8) Uani 1 1 d . . . . .
C15 C 0.1963(4) 0.4691(3) 0.3400(2) 0.0158(9) Uani 1 1 d . . . . .
H15 H 0.1198 0.5080 0.3236 0.019 Uiso 1 1 calc R . . . .
C16 C 0.2207(5) 0.3789(3) 0.3066(2) 0.0195(9) Uani 1 1 d . . . . .
H16 H 0.1602 0.3560 0.2678 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3370(5) 0.3238(3) 0.3323(2) 0.0202(9) Uani 1 1 d . . . . .
H17 H 0.3576 0.2639 0.3099 0.024 Uiso 1 1 calc R . . . .
C18 C 0.4218(4) 0.3586(3) 0.3913(2) 0.0162(9) Uani 1 1 d . . . . .
H18 H 0.4986 0.3206 0.4086 0.019 Uiso 1 1 calc R . . . .
C19 C 0.6924(4) 0.6373(3) 0.4148(2) 0.0128(8) Uani 1 1 d . . . . .
C20 C 0.7751(4) 0.3796(3) 0.4812(2) 0.0117(8) Uani 1 1 d . . . . .


_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
Se1 C19 1.813(4) . ?
Se2 C20 1.807(4) . ?
Fe1 N1 1.983(3) . ?
Fe1 N2 2.015(3) . ?
Fe1 N3 2.023(3) . ?
Fe1 N4 1.980(3) . ?
Fe1 N5 1.968(3) . ?
Fe1 N6 1.946(3) . ?
N1 C1 1.346(5) . ?
N1 C5 1.351(5) . ?
N2 H2 0.9800 . ?
N2 C6 1.479(5) . ?
N2 C7 1.497(5) . ?
N3 H3 0.9800 . ?
N3 C12 1.494(5) . ?
N3 C13 1.474(5) . ?
N4 C14 1.356(5) . ?
N4 C18 1.348(5) . ?
N5 C19 1.153(5) . ?
N6 C20 1.158(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.386(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 C6 1.503(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.528(5) . ?
C7 C12 1.516(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.546(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.524(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.531(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(5) . ?
C14 C15 1.376(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9300 . ?

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
N1 Fe1 N2 80.23(13) . . ?
N1 Fe1 N3 95.30(13) . . ?
N2 Fe1 N3 84.95(13) . . ?
N4 Fe1 N1 174.96(13) . . ?
N4 Fe1 N2 96.71(13) . . ?
N4 Fe1 N3 80.38(13) . . ?
N5 Fe1 N1 92.36(14) . . ?
N5 Fe1 N2 172.59(14) . . ?
N5 Fe1 N3 95.91(13) . . ?
N5 Fe1 N4 90.69(14) . . ?
N6 Fe1 N1 91.64(13) . . ?
N6 Fe1 N2 93.14(13) . . ?
N6 Fe1 N3 172.37(13) . . ?
N6 Fe1 N4 92.54(13) . . ?
N6 Fe1 N5 86.93(13) . . ?
C1 N1 Fe1 126.9(3) . . ?
C1 N1 C5 118.2(3) . . ?
C5 N1 Fe1 114.9(2) . . ?
Fe1 N2 H2 110.0 . . ?
C6 N2 Fe1 106.1(2) . . ?
C6 N2 H2 110.0 . . ?
C6 N2 C7 111.1(3) . . ?
C7 N2 Fe1 109.5(2) . . ?
C7 N2 H2 110.0 . . ?
Fe1 N3 H3 110.6 . . ?
C12 N3 Fe1 108.6(2) . . ?
C12 N3 H3 110.6 . . ?
C13 N3 Fe1 105.8(2) . . ?
C13 N3 H3 110.6 . . ?
C13 N3 C12 110.7(3) . . ?
C14 N4 Fe1 114.6(3) . . ?
C18 N4 Fe1 128.1(3) . . ?
C18 N4 C14 117.3(4) . . ?
C19 N5 Fe1 160.5(3) . . ?
C20 N6 Fe1 167.7(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2A 120.2 . . ?
C1 C2 C3 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 113.2(3) . . ?
C4 C5 C6 124.6(3) . . ?
N2 C6 C5 107.3(3) . . ?
N2 C6 H6A 110.3 . . ?
N2 C6 H6B 110.3 . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N2 C7 H7 108.0 . . ?
N2 C7 C8 113.7(3) . . ?
N2 C7 C12 108.0(3) . . ?
C8 C7 H7 108.0 . . ?
C12 C7 H7 108.0 . . ?
C12 C7 C8 111.0(3) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.3(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.5(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.0(3) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 110.0(3) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N3 C12 C7 108.2(3) . . ?
N3 C12 C11 114.2(3) . . ?
N3 C12 H12 107.8 . . ?
C7 C12 C11 110.8(3) . . ?
C7 C12 H12 107.8 . . ?
C11 C12 H12 107.8 . . ?
N3 C13 H13A 110.4 . . ?
N3 C13 H13B 110.4 . . ?
N3 C13 C14 106.7(3) . . ?
H13A C13 H13B 108.6 . . ?
C14 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
N4 C14 C13 113.2(3) . . ?
N4 C14 C15 123.0(4) . . ?
C15 C14 C13 123.7(3) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
N4 C18 C17 122.9(4) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N5 C19 Se1 177.4(4) . . ?
N6 C20 Se2 177.0(3) . . ?

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
Fe1 N1 C1 C2 176.5(3) . . . . ?
Fe1 N1 C5 C4 -178.0(3) . . . . ?
Fe1 N1 C5 C6 1.0(4) . . . . ?
Fe1 N2 C6 C5 44.7(3) . . . . ?
Fe1 N2 C7 C8 160.2(3) . . . . ?
Fe1 N2 C7 C12 36.6(3) . . . . ?
Fe1 N3 C12 C7 39.5(3) . . . . ?
Fe1 N3 C12 C11 163.5(3) . . . . ?
Fe1 N3 C13 C14 45.7(3) . . . . ?
Fe1 N4 C14 C13 1.4(4) . . . . ?
Fe1 N4 C14 C15 -175.2(3) . . . . ?
Fe1 N4 C18 C17 176.1(3) . . . . ?
N1 C1 C2 C3 1.6(6) . . . . ?
N1 C5 C6 N2 -30.7(4) . . . . ?
N2 C7 C8 C9 -179.3(3) . . . . ?
N2 C7 C12 N3 -50.1(4) . . . . ?
N2 C7 C12 C11 -176.1(3) . . . . ?
N3 C13 C14 N4 -31.8(4) . . . . ?
N3 C13 C14 C15 144.7(4) . . . . ?
N4 C14 C15 C16 -1.4(6) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 N1 C5 C6 178.7(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -178.1(3) . . . . ?
C4 C5 C6 N2 148.3(4) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
C6 N2 C7 C8 -83.0(4) . . . . ?
C6 N2 C7 C12 153.4(3) . . . . ?
C7 N2 C6 C5 -74.2(4) . . . . ?
C7 C8 C9 C10 55.3(5) . . . . ?
C8 C7 C12 N3 -175.4(3) . . . . ?
C8 C7 C12 C11 58.6(4) . . . . ?
C8 C9 C10 C11 -55.4(4) . . . . ?
C9 C10 C11 C12 56.1(5) . . . . ?
C10 C11 C12 N3 -179.8(3) . . . . ?
C10 C11 C12 C7 -57.2(4) . . . . ?
C12 N3 C13 C14 -71.7(4) . . . . ?
C12 C7 C8 C9 -57.3(5) . . . . ?
C13 N3 C12 C7 155.2(3) . . . . ?
C13 N3 C12 C11 -80.8(4) . . . . ?
C13 C14 C15 C16 -177.6(4) . . . . ?
C14 N4 C18 C17 -1.0(6) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C16 C17 C18 N4 -1.1(6) . . . . ?
C18 N4 C14 C13 178.8(3) . . . . ?
C18 N4 C14 C15 2.3(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.793
####################################################################### 
# 
# 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_rr-2-100K
_database_code_depnum_ccdc_archive 'CCDC 1968458'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H24 Fe N6 Se2)'
_chemical_formula_sum            'C40 H48 Fe2 N12 Se4'
_chemical_formula_weight         1124.44
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   9.9507(3)
_cell_length_b                   13.9315(4)
_cell_length_c                   16.3456(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.463(2)
_cell_angle_gamma                90
_cell_volume                     2251.56(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11908
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      29.9890
_cell_measurement_theta_min      3.8650
_shelx_estimated_absorpt_T_max   0.695
_shelx_estimated_absorpt_T_min   0.303
_exptl_absorpt_coefficient_mu    3.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23340
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.578
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  30.00   0.50   19.45    --    0.00 -82.00-180.00   94
  2  ω    -69.00  28.00   0.50   19.45    --    0.00 -77.00   0.00  194
  3  ω    -22.00  22.00   0.50   19.45    --    0.00  57.00-180.00   88
  4  ω     27.00  53.00   0.50   19.45    --    0.00  57.00-180.00   52
  5  ω    -48.00 -23.00   0.50   19.45    --    0.00 -77.00-150.00   50
  6  ω    -69.00 -44.00   0.50   19.45    --    0.00 -77.00 -30.00   50
  7  ω    -54.00 -29.00   0.50   19.45    --    0.00 -82.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0476303000
_diffrn_orient_matrix_UB_12      0.0373867000
_diffrn_orient_matrix_UB_13      0.0027885000
_diffrn_orient_matrix_UB_21      0.0465786000
_diffrn_orient_matrix_UB_22      0.0335449000
_diffrn_orient_matrix_UB_23      -0.0133311000
_diffrn_orient_matrix_UB_31      -0.0266492000
_diffrn_orient_matrix_UB_32      -0.0082833000
_diffrn_orient_matrix_UB_33      -0.0414871000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                8509
_reflns_number_total             8992
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 3760 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12), N8(H8), N9(H9), C27(H27), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
Se1 Se 0.84833(4) 0.38775(3) 1.19282(2) 0.02328(9) Uani 1 1 d . . . . .
Se2 Se 0.33049(4) 0.33933(2) 0.82556(2) 0.01615(8) Uani 1 1 d . . . . .
Fe1 Fe 0.61628(5) 0.58353(3) 0.97305(3) 0.01529(11) Uani 1 1 d . . . . .
N1 N 0.4688(3) 0.6431(2) 1.02787(17) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.5397(3) 0.67383(19) 0.88342(18) 0.0169(6) Uani 1 1 d . . . . .
H2 H 0.5598 0.6503 0.8296 0.020 Uiso 1 1 calc R . . . .
N3 N 0.7548(3) 0.6889(2) 1.00117(18) 0.0174(6) Uani 1 1 d . . . . .
H3 H 0.7365 0.7219 1.0517 0.021 Uiso 1 1 calc R . . . .
N4 N 0.7688(3) 0.5338(2) 0.91622(18) 0.0184(6) Uani 1 1 d . . . . .
N5 N 0.6859(3) 0.5068(2) 1.06820(18) 0.0193(6) Uani 1 1 d . . . . .
N6 N 0.4955(3) 0.4816(2) 0.92837(18) 0.0190(7) Uani 1 1 d . . . . .
C1 C 0.4584(4) 0.6467(3) 1.1093(2) 0.0206(8) Uani 1 1 d . . . . .
H1 H 0.5277 0.6209 1.1457 0.025 Uiso 1 1 calc R . . . .
C2 C 0.3481(4) 0.6876(3) 1.1407(2) 0.0240(9) Uani 1 1 d . . . . .
H2A H 0.3428 0.6878 1.1971 0.029 Uiso 1 1 calc R . . . .
C3 C 0.2462(4) 0.7279(3) 1.0876(3) 0.0258(9) Uani 1 1 d . . . . .
H3A H 0.1708 0.7549 1.1075 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2581(4) 0.7275(3) 1.0036(2) 0.0232(8) Uani 1 1 d . . . . .
H4 H 0.1927 0.7564 0.9665 0.028 Uiso 1 1 calc R . . . .
C5 C 0.3689(4) 0.6833(2) 0.9765(2) 0.0189(8) Uani 1 1 d . . . . .
C6 C 0.3904(4) 0.6775(3) 0.8865(2) 0.0191(8) Uani 1 1 d . . . . .
H6A H 0.3477 0.6204 0.8616 0.023 Uiso 1 1 calc R . . . .
H6B H 0.3520 0.7333 0.8570 0.023 Uiso 1 1 calc R . . . .
C7 C 0.5994(4) 0.7717(2) 0.8995(2) 0.0175(7) Uani 1 1 d . . . . .
H7 H 0.5547 0.8011 0.9438 0.021 Uiso 1 1 calc R . . . .
C8 C 0.5810(4) 0.8385(3) 0.8258(2) 0.0241(8) Uani 1 1 d . . . . .
H8A H 0.4854 0.8464 0.8077 0.029 Uiso 1 1 calc R . . . .
H8B H 0.6240 0.8114 0.7808 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6437(4) 0.9353(3) 0.8499(3) 0.0287(10) Uani 1 1 d . . . . .
H9A H 0.5971 0.9636 0.8930 0.034 Uiso 1 1 calc R . . . .
H9B H 0.6330 0.9780 0.8027 0.034 Uiso 1 1 calc R . . . .
C10 C 0.7939(4) 0.9246(3) 0.8802(3) 0.0305(10) Uani 1 1 d . . . . .
H10A H 0.8415 0.9010 0.8357 0.037 Uiso 1 1 calc R . . . .
H10B H 0.8310 0.9869 0.8967 0.037 Uiso 1 1 calc R . . . .
C11 C 0.8161(4) 0.8553(3) 0.9532(2) 0.0260(9) Uani 1 1 d . . . . .
H11A H 0.7789 0.8827 1.0003 0.031 Uiso 1 1 calc R . . . .
H11B H 0.9122 0.8454 0.9680 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7473(4) 0.7583(2) 0.9310(2) 0.0185(7) Uani 1 1 d . . . . .
H12 H 0.7925 0.7291 0.8868 0.022 Uiso 1 1 calc R . . . .
C13 C 0.8883(4) 0.6416(3) 1.0135(2) 0.0224(8) Uani 1 1 d . . . . .
H13A H 0.9010 0.6106 1.0670 0.027 Uiso 1 1 calc R . . . .
H13B H 0.9598 0.6885 1.0110 0.027 Uiso 1 1 calc R . . . .
C14 C 0.8920(4) 0.5682(3) 0.9460(2) 0.0202(7) Uani 1 1 d . . . . .
C15 C 1.0095(4) 0.5397(3) 0.9152(3) 0.0264(9) Uani 1 1 d . . . . .
H15 H 1.0926 0.5646 0.9371 0.032 Uiso 1 1 calc R . . . .
C16 C 1.0024(4) 0.4737(3) 0.8514(2) 0.0279(9) Uani 1 1 d . . . . .
H16 H 1.0802 0.4534 0.8299 0.033 Uiso 1 1 calc R . . . .
C17 C 0.8773(4) 0.4387(3) 0.8206(2) 0.0244(8) Uani 1 1 d . . . . .
H17 H 0.8697 0.3946 0.7776 0.029 Uiso 1 1 calc R . . . .
C18 C 0.7631(4) 0.4697(2) 0.8540(2) 0.0201(8) Uani 1 1 d . . . . .
H18 H 0.6793 0.4454 0.8328 0.024 Uiso 1 1 calc R . . . .
C19 C 0.7475(4) 0.4593(3) 1.1174(2) 0.0179(7) Uani 1 1 d . . . . .
C20 C 0.4306(4) 0.4243(2) 0.8906(2) 0.0166(7) Uani 1 1 d . . . . .
Se3 Se 0.70565(4) 0.06568(3) 0.65156(2) 0.02652(10) Uani 1 1 d . . . . .
Se4 Se 0.19449(4) 0.14750(3) 0.29430(2) 0.02320(9) Uani 1 1 d . . . . .
Fe2 Fe 0.38925(6) 0.31600(3) 0.54267(3) 0.01723(12) Uani 1 1 d . . . . .
N7 N 0.2494(3) 0.2554(2) 0.60275(19) 0.0237(7) Uani 1 1 d . . . . .
N8 N 0.2378(3) 0.4133(2) 0.51894(19) 0.0211(7) Uani 1 1 d . . . . .
H8 H 0.2471 0.4469 0.4672 0.025 Uiso 1 1 calc R . . . .
N9 N 0.4572(3) 0.40790(19) 0.63364(17) 0.0170(6) Uani 1 1 d . . . . .
H9 H 0.4356 0.3837 0.6869 0.020 Uiso 1 1 calc R . . . .
N10 N 0.5334(3) 0.3828(2) 0.49000(17) 0.0181(6) Uani 1 1 d . . . . .
N11 N 0.5213(3) 0.2172(2) 0.57855(18) 0.0214(7) Uani 1 1 d . . . . .
N12 N 0.3257(3) 0.2442(2) 0.4439(2) 0.0231(7) Uani 1 1 d . . . . .
C21 C 0.2713(5) 0.1917(3) 0.6649(2) 0.0279(9) Uani 1 1 d . . . . .
H21 H 0.3592 0.1714 0.6815 0.033 Uiso 1 1 calc R . . . .
C22 C 0.1659(5) 0.1553(3) 0.7049(3) 0.0367(11) Uani 1 1 d . . . . .
H22 H 0.1835 0.1118 0.7480 0.044 Uiso 1 1 calc R . . . .
C23 C 0.0367(5) 0.1840(3) 0.6804(3) 0.0452(13) Uani 1 1 d . . . . .
H23 H -0.0347 0.1598 0.7063 0.054 Uiso 1 1 calc R . . . .
C24 C 0.0124(5) 0.2493(3) 0.6167(3) 0.0402(11) Uani 1 1 d . . . . .
H24 H -0.0752 0.2695 0.5991 0.048 Uiso 1 1 calc R . . . .
C25 C 0.1215(4) 0.2842(3) 0.5794(3) 0.0290(9) Uani 1 1 d . . . . .
C26 C 0.1089(4) 0.3577(3) 0.5117(3) 0.0290(9) Uani 1 1 d . . . . .
H26A H 0.0942 0.3264 0.4584 0.035 Uiso 1 1 calc R . . . .
H26B H 0.0332 0.4002 0.5173 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2429(4) 0.4836(3) 0.5883(2) 0.0216(8) Uani 1 1 d . . . . .
H27 H 0.2038 0.4529 0.6341 0.026 Uiso 1 1 calc R . . . .
C28 C 0.1641(4) 0.5762(3) 0.5661(2) 0.0284(9) Uani 1 1 d . . . . .
H28A H 0.0685 0.5616 0.5544 0.034 Uiso 1 1 calc R . . . .
H28B H 0.1944 0.6041 0.5170 0.034 Uiso 1 1 calc R . . . .
C29 C 0.1850(4) 0.6491(3) 0.6374(3) 0.0315(9) Uani 1 1 d . . . . .
H29A H 0.1409 0.7092 0.6204 0.038 Uiso 1 1 calc R . . . .
H29B H 0.1438 0.6248 0.6843 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3340(4) 0.6669(3) 0.6623(2) 0.0265(9) Uani 1 1 d . . . . .
H30A H 0.3447 0.7114 0.7082 0.032 Uiso 1 1 calc R . . . .
H30B H 0.3735 0.6961 0.6167 0.032 Uiso 1 1 calc R . . . .
C31 C 0.4084(4) 0.5741(3) 0.6868(2) 0.0220(8) Uani 1 1 d . . . . .
H31A H 0.3726 0.5465 0.7343 0.026 Uiso 1 1 calc R . . . .
H31B H 0.5037 0.5873 0.7016 0.026 Uiso 1 1 calc R . . . .
C32 C 0.3912(4) 0.5032(2) 0.6154(2) 0.0176(7) Uani 1 1 d . . . . .
H32 H 0.4308 0.5318 0.5689 0.021 Uiso 1 1 calc R . . . .
C33 C 0.6058(4) 0.4145(3) 0.6330(2) 0.0187(7) Uani 1 1 d . . . . .
H33A H 0.6497 0.3579 0.6580 0.022 Uiso 1 1 calc R . . . .
H33B H 0.6409 0.4706 0.6635 0.022 Uiso 1 1 calc R . . . .
C34 C 0.6315(4) 0.4222(2) 0.5438(2) 0.0182(7) Uani 1 1 d . . . . .
C35 C 0.7442(4) 0.4669(3) 0.5193(2) 0.0220(8) Uani 1 1 d . . . . .
H35 H 0.8087 0.4943 0.5579 0.026 Uiso 1 1 calc R . . . .
C36 C 0.7593(4) 0.4700(3) 0.4353(2) 0.0262(9) Uani 1 1 d . . . . .
H36 H 0.8353 0.4979 0.4169 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6589(4) 0.4308(3) 0.3804(2) 0.0258(9) Uani 1 1 d . . . . .
H37 H 0.6662 0.4329 0.3242 0.031 Uiso 1 1 calc R . . . .
C38 C 0.5473(4) 0.3884(3) 0.4089(2) 0.0211(8) Uani 1 1 d . . . . .
H38 H 0.4799 0.3630 0.3710 0.025 Uiso 1 1 calc R . . . .
C39 C 0.5940(4) 0.1570(3) 0.6044(2) 0.0199(8) Uani 1 1 d . . . . .
C40 C 0.2759(4) 0.2064(2) 0.3846(2) 0.0190(8) Uani 1 1 d . . . . .


_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
Se1 C19 1.800(4) . ?
Se2 C20 1.813(4) . ?
Fe1 N1 1.985(3) . ?
Fe1 N2 2.014(3) . ?
Fe1 N3 2.031(3) . ?
Fe1 N4 1.991(3) . ?
Fe1 N5 1.949(3) . ?
Fe1 N6 1.949(3) . ?
N1 C1 1.348(4) . ?
N1 C5 1.348(5) . ?
N2 H2 0.9800 . ?
N2 C6 1.493(5) . ?
N2 C7 1.499(4) . ?
N3 H3 0.9800 . ?
N3 C12 1.496(4) . ?
N3 C13 1.476(5) . ?
N4 C14 1.355(5) . ?
N4 C18 1.351(5) . ?
N5 C19 1.162(5) . ?
N6 C20 1.159(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(5) . ?
C5 C6 1.513(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.517(5) . ?
C7 C12 1.515(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.518(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.528(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.531(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.539(5) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.508(5) . ?
C14 C15 1.382(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9300 . ?
Se3 C39 1.804(4) . ?
Se4 C40 1.800(4) . ?
Fe2 N7 1.980(3) . ?
Fe2 N8 2.031(3) . ?
Fe2 N9 2.020(3) . ?
Fe2 N10 1.986(3) . ?
Fe2 N11 1.947(3) . ?
Fe2 N12 1.944(3) . ?
N7 C21 1.348(5) . ?
N7 C25 1.348(5) . ?
N8 H8 0.9800 . ?
N8 C26 1.491(5) . ?
N8 C27 1.494(5) . ?
N9 H9 0.9800 . ?
N9 C32 1.496(4) . ?
N9 C33 1.483(5) . ?
N10 C34 1.354(5) . ?
N10 C38 1.351(4) . ?
N11 C39 1.156(5) . ?
N12 C40 1.163(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.363(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 C26 1.504(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.532(5) . ?
C27 C32 1.516(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.542(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.513(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.521(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.523(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.512(5) . ?
C34 C35 1.380(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.378(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9300 . ?

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
N1 Fe1 N2 80.16(12) . . ?
N1 Fe1 N3 96.52(12) . . ?
N1 Fe1 N4 175.65(12) . . ?
N2 Fe1 N3 84.53(12) . . ?
N4 Fe1 N2 97.10(12) . . ?
N4 Fe1 N3 79.81(12) . . ?
N5 Fe1 N1 94.78(13) . . ?
N5 Fe1 N2 173.81(12) . . ?
N5 Fe1 N3 92.55(12) . . ?
N5 Fe1 N4 87.74(13) . . ?
N5 Fe1 N6 92.75(13) . . ?
N6 Fe1 N1 91.01(12) . . ?
N6 Fe1 N2 90.91(12) . . ?
N6 Fe1 N3 170.40(13) . . ?
N6 Fe1 N4 92.41(13) . . ?
C1 N1 Fe1 127.2(3) . . ?
C1 N1 C5 117.8(3) . . ?
C5 N1 Fe1 115.0(2) . . ?
Fe1 N2 H2 110.2 . . ?
C6 N2 Fe1 107.0(2) . . ?
C6 N2 H2 110.2 . . ?
C6 N2 C7 109.8(3) . . ?
C7 N2 Fe1 109.3(2) . . ?
C7 N2 H2 110.2 . . ?
Fe1 N3 H3 110.1 . . ?
C12 N3 Fe1 108.6(2) . . ?
C12 N3 H3 110.1 . . ?
C13 N3 Fe1 106.6(2) . . ?
C13 N3 H3 110.1 . . ?
C13 N3 C12 111.1(3) . . ?
C14 N4 Fe1 114.6(2) . . ?
C18 N4 Fe1 127.8(3) . . ?
C18 N4 C14 117.6(3) . . ?
C19 N5 Fe1 167.7(3) . . ?
C20 N6 Fe1 169.7(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 122.8(3) . . ?
N2 C6 C5 106.5(3) . . ?
N2 C6 H6A 110.4 . . ?
N2 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N2 C7 H7 107.8 . . ?
N2 C7 C8 114.1(3) . . ?
N2 C7 C12 107.3(3) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C12 111.8(3) . . ?
C12 C7 H7 107.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C7 C8 C9 109.2(3) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.9(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.3(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.4(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N3 C12 C7 107.6(3) . . ?
N3 C12 C11 113.8(3) . . ?
N3 C12 H12 108.0 . . ?
C7 C12 C11 111.2(3) . . ?
C7 C12 H12 108.0 . . ?
C11 C12 H12 108.0 . . ?
N3 C13 H13A 110.2 . . ?
N3 C13 H13B 110.2 . . ?
N3 C13 C14 107.3(3) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N4 C14 C13 114.0(3) . . ?
N4 C14 C15 122.4(4) . . ?
C15 C14 C13 123.6(3) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
N4 C18 C17 122.5(4) . . ?
N4 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N5 C19 Se1 178.0(3) . . ?
N6 C20 Se2 176.2(3) . . ?
N7 Fe2 N8 80.30(13) . . ?
N7 Fe2 N9 95.79(12) . . ?
N7 Fe2 N10 175.63(12) . . ?
N9 Fe2 N8 84.11(12) . . ?
N10 Fe2 N8 99.26(12) . . ?
N10 Fe2 N9 79.85(12) . . ?
N11 Fe2 N7 92.14(13) . . ?
N11 Fe2 N8 171.91(13) . . ?
N11 Fe2 N9 93.88(12) . . ?
N11 Fe2 N10 88.06(13) . . ?
N12 Fe2 N7 90.66(13) . . ?
N12 Fe2 N8 91.13(13) . . ?
N12 Fe2 N9 171.22(12) . . ?
N12 Fe2 N10 93.69(13) . . ?
N12 Fe2 N11 91.83(13) . . ?
C21 N7 Fe2 126.3(3) . . ?
C21 N7 C25 118.4(4) . . ?
C25 N7 Fe2 115.3(3) . . ?
Fe2 N8 H8 110.1 . . ?
C26 N8 Fe2 106.4(2) . . ?
C26 N8 H8 110.1 . . ?
C26 N8 C27 110.9(3) . . ?
C27 N8 Fe2 109.4(2) . . ?
C27 N8 H8 110.1 . . ?
Fe2 N9 H9 110.3 . . ?
C32 N9 Fe2 108.2(2) . . ?
C32 N9 H9 110.3 . . ?
C33 N9 Fe2 106.6(2) . . ?
C33 N9 H9 110.3 . . ?
C33 N9 C32 111.1(3) . . ?
C34 N10 Fe2 114.3(2) . . ?
C38 N10 Fe2 127.7(3) . . ?
C38 N10 C34 117.9(3) . . ?
C39 N11 Fe2 175.0(3) . . ?
C40 N12 Fe2 173.2(3) . . ?
N7 C21 H21 119.1 . . ?
N7 C21 C22 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.7(5) . . ?
C25 C24 H24 120.6 . . ?
N7 C25 C24 122.1(4) . . ?
N7 C25 C26 114.1(3) . . ?
C24 C25 C26 123.8(4) . . ?
N8 C26 C25 107.2(3) . . ?
N8 C26 H26A 110.3 . . ?
N8 C26 H26B 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
N8 C27 H27 108.1 . . ?
N8 C27 C28 113.6(3) . . ?
N8 C27 C32 106.8(3) . . ?
C28 C27 H27 108.1 . . ?
C32 C27 H27 108.1 . . ?
C32 C27 C28 111.9(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.7(3) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.8(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C29 C30 C31 111.4(3) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C30 C31 C32 109.9(3) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N9 C32 C27 106.9(3) . . ?
N9 C32 C31 114.4(3) . . ?
N9 C32 H32 108.0 . . ?
C27 C32 C31 111.3(3) . . ?
C27 C32 H32 108.0 . . ?
C31 C32 H32 108.0 . . ?
N9 C33 H33A 110.4 . . ?
N9 C33 H33B 110.4 . . ?
N9 C33 C34 106.8(3) . . ?
H33A C33 H33B 108.6 . . ?
C34 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
N10 C34 C33 114.1(3) . . ?
N10 C34 C35 123.0(3) . . ?
C35 C34 C33 122.9(3) . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.7(4) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.8 . . ?
C37 C36 C35 118.5(4) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(4) . . ?
C38 C37 H37 120.0 . . ?
N10 C38 C37 121.9(4) . . ?
N10 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
N11 C39 Se3 176.2(3) . . ?
N12 C40 Se4 178.4(3) . . ?

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
Fe1 N1 C1 C2 -177.8(3) . . . . ?
Fe1 N1 C5 C4 179.7(3) . . . . ?
Fe1 N1 C5 C6 -1.5(4) . . . . ?
Fe1 N2 C6 C5 42.6(3) . . . . ?
Fe1 N2 C7 C8 163.9(2) . . . . ?
Fe1 N2 C7 C12 39.4(3) . . . . ?
Fe1 N3 C12 C7 39.8(3) . . . . ?
Fe1 N3 C12 C11 163.5(3) . . . . ?
Fe1 N3 C13 C14 43.0(3) . . . . ?
Fe1 N4 C14 C13 -3.1(4) . . . . ?
Fe1 N4 C14 C15 178.4(3) . . . . ?
Fe1 N4 C18 C17 -178.4(3) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
N1 C5 C6 N2 -27.5(4) . . . . ?
N2 C7 C8 C9 179.3(3) . . . . ?
N2 C7 C12 N3 -52.1(3) . . . . ?
N2 C7 C12 C11 -177.3(3) . . . . ?
N3 C13 C14 N4 -27.0(4) . . . . ?
N3 C13 C14 C15 151.4(3) . . . . ?
N4 C14 C15 C16 0.1(6) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C3 C4 C5 N1 -2.2(5) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C4 C5 C6 N2 151.3(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
C6 N2 C7 C8 -78.9(4) . . . . ?
C6 N2 C7 C12 156.6(3) . . . . ?
C7 N2 C6 C5 -75.9(3) . . . . ?
C7 C8 C9 C10 58.5(4) . . . . ?
C8 C7 C12 N3 -177.9(3) . . . . ?
C8 C7 C12 C11 56.8(4) . . . . ?
C8 C9 C10 C11 -57.4(4) . . . . ?
C9 C10 C11 C12 54.2(4) . . . . ?
C10 C11 C12 N3 -175.4(3) . . . . ?
C10 C11 C12 C7 -53.7(4) . . . . ?
C12 N3 C13 C14 -75.2(3) . . . . ?
C12 C7 C8 C9 -58.7(4) . . . . ?
C13 N3 C12 C7 156.8(3) . . . . ?
C13 N3 C12 C11 -79.5(4) . . . . ?
C13 C14 C15 C16 -178.2(3) . . . . ?
C14 N4 C18 C17 0.1(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 N4 0.2(6) . . . . ?
C18 N4 C14 C13 178.2(3) . . . . ?
C18 N4 C14 C15 -0.3(5) . . . . ?
Fe2 N7 C21 C22 178.0(3) . . . . ?
Fe2 N7 C25 C24 -179.0(3) . . . . ?
Fe2 N7 C25 C26 -0.1(4) . . . . ?
Fe2 N8 C26 C25 42.4(3) . . . . ?
Fe2 N8 C27 C28 162.2(3) . . . . ?
Fe2 N8 C27 C32 38.4(3) . . . . ?
Fe2 N9 C32 C27 44.0(3) . . . . ?
Fe2 N9 C32 C31 167.6(2) . . . . ?
Fe2 N9 C33 C34 43.3(3) . . . . ?
Fe2 N10 C34 C33 -4.7(4) . . . . ?
Fe2 N10 C34 C35 176.2(3) . . . . ?
Fe2 N10 C38 C37 -174.6(3) . . . . ?
N7 C21 C22 C23 0.6(6) . . . . ?
N7 C25 C26 N8 -28.7(4) . . . . ?
N8 C27 C28 C29 -174.5(3) . . . . ?
N8 C27 C32 N9 -54.1(3) . . . . ?
N8 C27 C32 C31 -179.6(3) . . . . ?
N9 C33 C34 N10 -26.0(4) . . . . ?
N9 C33 C34 C35 153.0(3) . . . . ?
N10 C34 C35 C36 -1.3(5) . . . . ?
C21 N7 C25 C24 -0.9(6) . . . . ?
C21 N7 C25 C26 178.0(3) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 N7 0.9(6) . . . . ?
C23 C24 C25 C26 -177.9(4) . . . . ?
C24 C25 C26 N8 150.2(4) . . . . ?
C25 N7 C21 C22 0.1(5) . . . . ?
C26 N8 C27 C28 -80.8(4) . . . . ?
C26 N8 C27 C32 155.4(3) . . . . ?
C27 N8 C26 C25 -76.4(4) . . . . ?
C27 C28 C29 C30 54.2(4) . . . . ?
C28 C27 C32 N9 -178.9(3) . . . . ?
C28 C27 C32 C31 55.5(4) . . . . ?
C28 C29 C30 C31 -57.3(4) . . . . ?
C29 C30 C31 C32 58.4(4) . . . . ?
C30 C31 C32 N9 -178.3(3) . . . . ?
C30 C31 C32 C27 -57.1(4) . . . . ?
C32 N9 C33 C34 -74.4(3) . . . . ?
C32 C27 C28 C29 -53.5(4) . . . . ?
C33 N9 C32 C27 160.7(3) . . . . ?
C33 N9 C32 C31 -75.7(4) . . . . ?
C33 C34 C35 C36 179.7(3) . . . . ?
C34 N10 C38 C37 1.4(5) . . . . ?
C34 C35 C36 C37 1.9(5) . . . . ?
C35 C36 C37 C38 -0.9(6) . . . . ?
C36 C37 C38 N10 -0.8(6) . . . . ?
C38 N10 C34 C33 178.7(3) . . . . ?
C38 N10 C34 C35 -0.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 1.874
_oxdiff_exptl_absorpt_empirical_full_min 0.642
####################################################################### 
# 
# 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_ss-2-RT
_database_code_depnum_ccdc_archive 'CCDC 1968455'
loop_
_audit_author_name
_audit_author_address
'Jun Tao'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H24 Fe N6 Se2)'
_chemical_formula_sum            'C40 H48 Fe2 N12 Se4'
_chemical_formula_weight         1124.44
_chemical_absolute_configuration rm
_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 0.0033 0.0016 '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 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   10.1982(10)
_cell_length_b                   14.3591(14)
_cell_length_c                   16.3066(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.794(10)
_cell_angle_gamma                90
_cell_volume                     2365.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6198
_cell_measurement_temperature    273.02(10)
_cell_measurement_theta_max      25.2240
_cell_measurement_theta_min      4.0610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30108
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.481
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     12.00  38.00   0.50   80.00    --    0.00  34.00  41.00   52
  2  ω    -40.00 -14.00   0.50   80.00    --    0.00 -34.00-115.00   52
  3  ω    -33.00  13.00   0.50   80.00    --    0.00 -82.00 -60.00   92
  4  ω    -19.00  24.50   0.50   80.00    --    0.00 -82.00  30.00   87
  5  ω    -22.00  89.50   0.50   80.00    --    0.00  57.00 150.00  223
  6  ω     31.00  82.50   0.50   80.00    --    0.00   0.00-150.00  103
  7  ω    -41.00   9.00   0.50   80.00    --    0.00 -82.00   0.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0307223000
_diffrn_orient_matrix_UB_12      -0.0170169000
_diffrn_orient_matrix_UB_13      -0.0333861000
_diffrn_orient_matrix_UB_21      -0.0556538000
_diffrn_orient_matrix_UB_22      0.0142575000
_diffrn_orient_matrix_UB_23      -0.0280462000
_diffrn_orient_matrix_UB_31      0.0298350000
_diffrn_orient_matrix_UB_32      0.0441521000
_diffrn_orient_matrix_UB_33      -0.0037516000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                6951
_reflns_number_total             9469
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.010
_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)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), C7(H7), C12(H12), N8(H8), N9(H9), C27(H27), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C13(H13A,H13B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
  C31(H31A,H31B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
Se1 Se 0.86720(9) 0.61406(7) 1.20081(6) 0.0837(3) Uani 1 1 d . . . . .
Se2 Se 0.32805(7) 0.65150(4) 0.82148(4) 0.05656(19) Uani 1 1 d . . . . .
Fe1 Fe 0.62430(10) 0.41575(6) 0.98407(6) 0.0538(2) Uani 1 1 d . . . . .
N1 N 0.4645(6) 0.3459(4) 1.0381(4) 0.0584(14) Uani 1 1 d . . . . .
N2 N 0.5409(5) 0.3124(4) 0.8908(4) 0.0537(13) Uani 1 1 d . . . . .
H2 H 0.5556 0.3338 0.8357 0.064 Uiso 1 1 calc R . . . .
N3 N 0.7728(6) 0.3010(4) 1.0046(4) 0.0618(15) Uani 1 1 d . . . . .
H3 H 0.7623 0.2681 1.0559 0.074 Uiso 1 1 calc R . . . .
N4 N 0.7898(6) 0.4610(4) 0.9204(4) 0.0596(15) Uani 1 1 d . . . . .
N5 N 0.6991(8) 0.4885(5) 1.0915(5) 0.0794(19) Uani 1 1 d . . . . .
N6 N 0.4976(7) 0.5193(5) 0.9255(4) 0.0690(17) Uani 1 1 d . . . . .
C1 C 0.4477(9) 0.3439(6) 1.1178(5) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.5103 0.3732 1.1560 0.084 Uiso 1 1 calc R . . . .
C2 C 0.3425(11) 0.3008(6) 1.1462(7) 0.085(3) Uani 1 1 d . . . . .
H2A H 0.3339 0.3014 1.2022 0.102 Uiso 1 1 calc R . . . .
C3 C 0.2503(9) 0.2570(6) 1.0902(7) 0.082(3) Uani 1 1 d . . . . .
H3A H 0.1773 0.2280 1.1075 0.098 Uiso 1 1 calc R . . . .
C4 C 0.2677(8) 0.2565(6) 1.0078(6) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.2082 0.2256 0.9688 0.090 Uiso 1 1 calc R . . . .
C5 C 0.3751(7) 0.3030(5) 0.9843(5) 0.0572(17) Uani 1 1 d . . . . .
C6 C 0.3967(7) 0.3094(6) 0.8949(5) 0.066(2) Uani 1 1 d . . . . .
H6A H 0.3577 0.2558 0.8647 0.079 Uiso 1 1 calc R . . . .
H6B H 0.3547 0.3651 0.8701 0.079 Uiso 1 1 calc R . . . .
C7 C 0.6051(8) 0.2208(5) 0.9074(5) 0.0598(19) Uani 1 1 d . . . . .
H7 H 0.5686 0.1931 0.9543 0.072 Uiso 1 1 calc R . . . .
C8 C 0.5792(10) 0.1527(6) 0.8351(6) 0.084(3) Uani 1 1 d . . . . .
H8A H 0.4845 0.1439 0.8210 0.100 Uiso 1 1 calc R . . . .
H8B H 0.6126 0.1789 0.7872 0.100 Uiso 1 1 calc R . . . .
C9 C 0.6434(12) 0.0604(6) 0.8552(7) 0.106(4) Uani 1 1 d . . . . .
H9A H 0.6286 0.0201 0.8071 0.127 Uiso 1 1 calc R . . . .
H9B H 0.6042 0.0311 0.8997 0.127 Uiso 1 1 calc R . . . .
C10 C 0.7912(13) 0.0730(7) 0.8813(7) 0.114(5) Uani 1 1 d . . . . .
H10A H 0.8302 0.0130 0.8975 0.137 Uiso 1 1 calc R . . . .
H10B H 0.8312 0.0951 0.8343 0.137 Uiso 1 1 calc R . . . .
C11 C 0.8224(10) 0.1408(6) 0.9523(7) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.9173 0.1507 0.9627 0.108 Uiso 1 1 calc R . . . .
H11B H 0.7946 0.1142 1.0019 0.108 Uiso 1 1 calc R . . . .
C12 C 0.7527(8) 0.2348(5) 0.9338(5) 0.0617(19) Uani 1 1 d . . . . .
H12 H 0.7896 0.2634 0.8874 0.074 Uiso 1 1 calc R . . . .
C13 C 0.9017(8) 0.3465(7) 1.0135(6) 0.085(3) Uani 1 1 d . . . . .
H13A H 0.9701 0.3005 1.0091 0.102 Uiso 1 1 calc R . . . .
H13B H 0.9194 0.3753 1.0676 0.102 Uiso 1 1 calc R . . . .
C14 C 0.9050(7) 0.4193(6) 0.9475(6) 0.071(2) Uani 1 1 d . . . . .
C15 C 1.0186(9) 0.4425(8) 0.9137(7) 0.096(3) Uani 1 1 d . . . . .
H15 H 1.0977 0.4122 0.9322 0.115 Uiso 1 1 calc R . . . .
C16 C 1.0158(11) 0.5086(8) 0.8541(8) 0.097(3) Uani 1 1 d . . . . .
H16 H 1.0922 0.5247 0.8321 0.117 Uiso 1 1 calc R . . . .
C17 C 0.8977(12) 0.5510(7) 0.8271(6) 0.088(3) Uani 1 1 d . . . . .
H17 H 0.8922 0.5965 0.7862 0.105 Uiso 1 1 calc R . . . .
C18 C 0.7883(9) 0.5258(6) 0.8612(5) 0.070(2) Uani 1 1 d . . . . .
H18 H 0.7084 0.5549 0.8423 0.084 Uiso 1 1 calc R . . . .
C19 C 0.7630(7) 0.5372(6) 1.1343(5) 0.0595(18) Uani 1 1 d . . . . .
C20 C 0.4313(7) 0.5720(5) 0.8864(4) 0.0529(16) Uani 1 1 d . . . . .
Se3 Se 0.70715(11) 0.93698(7) 0.65452(6) 0.0893(3) Uani 1 1 d . . . . .
Se4 Se 0.17777(10) 0.83472(7) 0.28334(5) 0.0839(3) Uani 1 1 d . . . . .
Fe2 Fe 0.39577(11) 0.68194(7) 0.54004(7) 0.0608(3) Uani 1 1 d . . . . .
N7 N 0.2381(8) 0.7414(5) 0.6053(5) 0.077(2) Uani 1 1 d . . . . .
N8 N 0.2314(6) 0.5784(5) 0.5230(4) 0.0672(16) Uani 1 1 d . . . . .
H8 H 0.2344 0.5453 0.4707 0.081 Uiso 1 1 calc R . . . .
N9 N 0.4631(5) 0.5749(4) 0.6353(3) 0.0530(13) Uani 1 1 d . . . . .
H9 H 0.4449 0.5968 0.6895 0.064 Uiso 1 1 calc R . . . .
N10 N 0.5534(6) 0.6038(4) 0.4911(4) 0.0614(15) Uani 1 1 d . . . . .
N11 N 0.5334(9) 0.7849(6) 0.5890(5) 0.090(2) Uani 1 1 d . . . . .
N12 N 0.3270(9) 0.7454(5) 0.4268(5) 0.090(2) Uani 1 1 d . . . . .
C21 C 0.2546(12) 0.8064(6) 0.6636(6) 0.094(3) Uani 1 1 d . . . . .
H21 H 0.3390 0.8303 0.6794 0.112 Uiso 1 1 calc R . . . .
C22 C 0.1511(19) 0.8400(9) 0.7018(9) 0.136(6) Uani 1 1 d . . . . .
H22 H 0.1644 0.8858 0.7424 0.163 Uiso 1 1 calc R . . . .
C23 C 0.0278(19) 0.8031(13) 0.6771(12) 0.157(8) Uani 1 1 d . . . . .
H23 H -0.0440 0.8241 0.7016 0.188 Uiso 1 1 calc R . . . .
C24 C 0.0089(13) 0.7365(10) 0.6177(10) 0.123(4) Uani 1 1 d . . . . .
H24 H -0.0747 0.7116 0.6009 0.148 Uiso 1 1 calc R . . . .
C25 C 0.1190(10) 0.7065(7) 0.5827(7) 0.087(3) Uani 1 1 d . . . . .
C26 C 0.1074(8) 0.6331(8) 0.5163(7) 0.090(3) Uani 1 1 d . . . . .
H26A H 0.0336 0.5922 0.5224 0.107 Uiso 1 1 calc R . . . .
H26B H 0.0908 0.6623 0.4622 0.107 Uiso 1 1 calc R . . . .
C27 C 0.2445(7) 0.5100(5) 0.5910(5) 0.0599(17) Uani 1 1 d . . . . .
H27 H 0.2134 0.5396 0.6389 0.072 Uiso 1 1 calc R . . . .
C28 C 0.1623(8) 0.4206(6) 0.5708(6) 0.081(2) Uani 1 1 d . . . . .
H28A H 0.0690 0.4365 0.5622 0.097 Uiso 1 1 calc R . . . .
H28B H 0.1845 0.3938 0.5199 0.097 Uiso 1 1 calc R . . . .
C29 C 0.1874(10) 0.3483(7) 0.6404(7) 0.097(3) Uani 1 1 d . . . . .
H29A H 0.1554 0.3719 0.6897 0.117 Uiso 1 1 calc R . . . .
H29B H 0.1393 0.2916 0.6238 0.117 Uiso 1 1 calc R . . . .
C30 C 0.3334(9) 0.3269(6) 0.6594(6) 0.079(2) Uani 1 1 d . . . . .
H30A H 0.3480 0.2827 0.7047 0.095 Uiso 1 1 calc R . . . .
H30B H 0.3639 0.2988 0.6113 0.095 Uiso 1 1 calc R . . . .
C31 C 0.4113(8) 0.4144(5) 0.6826(5) 0.0661(19) Uani 1 1 d . . . . .
H31A H 0.5047 0.3991 0.6938 0.079 Uiso 1 1 calc R . . . .
H31B H 0.3846 0.4400 0.7328 0.079 Uiso 1 1 calc R . . . .
C32 C 0.3906(7) 0.4869(5) 0.6146(4) 0.0533(16) Uani 1 1 d . . . . .
H32 H 0.4229 0.4606 0.5656 0.064 Uiso 1 1 calc R . . . .
C33 C 0.6076(7) 0.5662(6) 0.6360(4) 0.0594(17) Uani 1 1 d . . . . .
H33A H 0.6396 0.5108 0.6663 0.071 Uiso 1 1 calc R . . . .
H33B H 0.6519 0.6198 0.6633 0.071 Uiso 1 1 calc R . . . .
C34 C 0.6378(7) 0.5602(5) 0.5482(5) 0.0578(17) Uani 1 1 d . . . . .
C35 C 0.7471(7) 0.5125(6) 0.5286(6) 0.074(2) Uani 1 1 d . . . . .
H35 H 0.8036 0.4812 0.5690 0.088 Uiso 1 1 calc R . . . .
C36 C 0.7695(10) 0.5130(7) 0.4459(7) 0.087(3) Uani 1 1 d . . . . .
H36 H 0.8429 0.4828 0.4303 0.105 Uiso 1 1 calc R . . . .
C37 C 0.6838(11) 0.5578(7) 0.3890(6) 0.089(3) Uani 1 1 d . . . . .
H37 H 0.6990 0.5594 0.3341 0.107 Uiso 1 1 calc R . . . .
C38 C 0.5746(9) 0.6007(6) 0.4117(5) 0.074(2) Uani 1 1 d . . . . .
H38 H 0.5138 0.6284 0.3713 0.089 Uiso 1 1 calc R . . . .
C39 C 0.6005(9) 0.8455(6) 0.6124(5) 0.070(2) Uani 1 1 d . . . . .
C40 C 0.2693(8) 0.7792(5) 0.3702(5) 0.0636(19) Uani 1 1 d . . . . .


_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
Se1 C19 1.791(8) . ?
Se2 C20 1.798(8) . ?
Fe1 N1 2.197(6) . ?
Fe1 N2 2.211(6) . ?
Fe1 N3 2.232(6) . ?
Fe1 N4 2.196(6) . ?
Fe1 N5 2.093(8) . ?
Fe1 N6 2.111(7) . ?
N1 C1 1.334(9) . ?
N1 C5 1.328(10) . ?
N2 H2 0.9800 . ?
N2 C6 1.482(9) . ?
N2 C7 1.479(9) . ?
N3 H3 0.9800 . ?
N3 C12 1.488(10) . ?
N3 C13 1.457(10) . ?
N4 C14 1.339(10) . ?
N4 C18 1.339(10) . ?
N5 C19 1.130(10) . ?
N6 C20 1.148(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(12) . ?
C2 H2A 0.9300 . ?
C2 C3 1.372(14) . ?
C3 H3A 0.9300 . ?
C3 C4 1.378(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(11) . ?
C5 C6 1.506(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9800 . ?
C7 C8 1.526(11) . ?
C7 C12 1.522(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.494(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.520(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.514(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.536(11) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(13) . ?
C14 C15 1.389(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(12) . ?
C18 H18 0.9300 . ?
Se3 C39 1.783(10) . ?
Se4 C40 1.776(8) . ?
Fe2 N7 2.216(7) . ?
Fe2 N8 2.230(7) . ?
Fe2 N9 2.227(6) . ?
Fe2 N10 2.197(6) . ?
Fe2 N11 2.119(9) . ?
Fe2 N12 2.093(8) . ?
N7 C21 1.327(12) . ?
N7 C25 1.319(13) . ?
N8 H8 0.9800 . ?
N8 C26 1.480(11) . ?
N8 C27 1.474(10) . ?
N9 H9 0.9800 . ?
N9 C32 1.479(9) . ?
N9 C33 1.478(8) . ?
N10 C34 1.335(10) . ?
N10 C38 1.342(9) . ?
N11 C39 1.140(11) . ?
N12 C40 1.135(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(16) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.395(15) . ?
C25 C26 1.504(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C28 1.544(11) . ?
C27 C32 1.524(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.534(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.510(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.507(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.515(10) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.508(10) . ?
C34 C35 1.382(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.398(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.348(15) . ?
C37 H37 0.9300 . ?
C37 C38 1.367(13) . ?
C38 H38 0.9300 . ?

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
N1 Fe1 N2 74.5(2) . . ?
N1 Fe1 N3 97.4(2) . . ?
N2 Fe1 N3 78.3(2) . . ?
N4 Fe1 N1 169.7(2) . . ?
N4 Fe1 N2 97.0(2) . . ?
N4 Fe1 N3 74.9(2) . . ?
N5 Fe1 N1 95.6(3) . . ?
N5 Fe1 N2 166.8(3) . . ?
N5 Fe1 N3 94.6(3) . . ?
N5 Fe1 N4 91.8(3) . . ?
N5 Fe1 N6 99.1(3) . . ?
N6 Fe1 N1 93.5(2) . . ?
N6 Fe1 N2 90.4(2) . . ?
N6 Fe1 N3 161.6(2) . . ?
N6 Fe1 N4 92.3(2) . . ?
C1 N1 Fe1 126.9(6) . . ?
C5 N1 Fe1 115.3(5) . . ?
C5 N1 C1 117.8(7) . . ?
Fe1 N2 H2 109.1 . . ?
C6 N2 Fe1 106.2(4) . . ?
C6 N2 H2 109.1 . . ?
C7 N2 Fe1 110.6(4) . . ?
C7 N2 H2 109.1 . . ?
C7 N2 C6 112.5(5) . . ?
Fe1 N3 H3 109.5 . . ?
C12 N3 Fe1 109.6(4) . . ?
C12 N3 H3 109.5 . . ?
C13 N3 Fe1 105.6(5) . . ?
C13 N3 H3 109.5 . . ?
C13 N3 C12 113.0(6) . . ?
C14 N4 Fe1 114.1(5) . . ?
C14 N4 C18 118.1(7) . . ?
C18 N4 Fe1 127.7(6) . . ?
C19 N5 Fe1 160.0(7) . . ?
C20 N6 Fe1 173.3(6) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(9) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.6(9) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3A 120.5 . . ?
C2 C3 C4 118.9(8) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(9) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.7(7) . . ?
N1 C5 C6 115.7(6) . . ?
C4 C5 C6 121.6(8) . . ?
N2 C6 C5 108.8(6) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7 107.4 . . ?
N2 C7 C8 113.8(7) . . ?
N2 C7 C12 109.3(5) . . ?
C8 C7 H7 107.4 . . ?
C12 C7 H7 107.4 . . ?
C12 C7 C8 111.4(6) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.0(9) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C8 C9 C10 110.2(8) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.8(8) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C10 C11 C12 111.8(9) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
N3 C12 C7 109.3(5) . . ?
N3 C12 C11 113.5(7) . . ?
N3 C12 H12 107.7 . . ?
C7 C12 C11 110.6(7) . . ?
C7 C12 H12 107.7 . . ?
C11 C12 H12 107.7 . . ?
N3 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
N3 C13 C14 110.4(7) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N4 C14 C13 116.3(6) . . ?
N4 C14 C15 120.3(9) . . ?
C15 C14 C13 123.4(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(10) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(8) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(9) . . ?
C18 C17 H17 120.5 . . ?
N4 C18 C17 123.3(9) . . ?
N4 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
N5 C19 Se1 178.8(7) . . ?
N6 C20 Se2 177.6(7) . . ?
N7 Fe2 N8 74.6(3) . . ?
N7 Fe2 N9 96.1(2) . . ?
N9 Fe2 N8 77.4(2) . . ?
N10 Fe2 N7 170.2(2) . . ?
N10 Fe2 N8 100.9(2) . . ?
N10 Fe2 N9 74.3(2) . . ?
N11 Fe2 N7 92.1(3) . . ?
N11 Fe2 N8 163.9(3) . . ?
N11 Fe2 N9 95.4(3) . . ?
N11 Fe2 N10 90.8(3) . . ?
N12 Fe2 N7 94.4(3) . . ?
N12 Fe2 N8 91.4(3) . . ?
N12 Fe2 N9 162.0(3) . . ?
N12 Fe2 N10 94.4(3) . . ?
N12 Fe2 N11 98.9(3) . . ?
C21 N7 Fe2 125.8(7) . . ?
C25 N7 Fe2 114.8(6) . . ?
C25 N7 C21 119.4(9) . . ?
Fe2 N8 H8 108.7 . . ?
C26 N8 Fe2 106.0(5) . . ?
C26 N8 H8 108.7 . . ?
C27 N8 Fe2 111.1(5) . . ?
C27 N8 H8 108.7 . . ?
C27 N8 C26 113.5(6) . . ?
Fe2 N9 H9 109.3 . . ?
C32 N9 Fe2 109.5(4) . . ?
C32 N9 H9 109.3 . . ?
C33 N9 Fe2 106.0(4) . . ?
C33 N9 H9 109.3 . . ?
C33 N9 C32 113.4(5) . . ?
C34 N10 Fe2 114.8(5) . . ?
C34 N10 C38 119.0(7) . . ?
C38 N10 Fe2 126.1(6) . . ?
C39 N11 Fe2 174.5(8) . . ?
C40 N12 Fe2 168.3(8) . . ?
N7 C21 H21 118.8 . . ?
N7 C21 C22 122.5(13) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.3(14) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(13) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.7(14) . . ?
C25 C24 H24 121.1 . . ?
N7 C25 C24 122.0(12) . . ?
N7 C25 C26 116.5(8) . . ?
C24 C25 C26 121.4(12) . . ?
N8 C26 C25 109.6(7) . . ?
N8 C26 H26A 109.7 . . ?
N8 C26 H26B 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N8 C27 H27 107.7 . . ?
N8 C27 C28 113.7(7) . . ?
N8 C27 C32 108.7(6) . . ?
C28 C27 H27 107.7 . . ?
C32 C27 H27 107.7 . . ?
C32 C27 C28 110.9(6) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 112.0(8) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.5(7) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 C29 110.7(7) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 111.9(7) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
N9 C32 C27 108.2(5) . . ?
N9 C32 C31 113.9(6) . . ?
N9 C32 H32 107.6 . . ?
C27 C32 H32 107.6 . . ?
C31 C32 C27 111.6(6) . . ?
C31 C32 H32 107.6 . . ?
N9 C33 H33A 109.8 . . ?
N9 C33 H33B 109.8 . . ?
N9 C33 C34 109.2(6) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
N10 C34 C33 116.1(6) . . ?
N10 C34 C35 122.3(7) . . ?
C35 C34 C33 121.5(7) . . ?
C34 C35 H35 121.2 . . ?
C34 C35 C36 117.6(9) . . ?
C36 C35 H35 121.2 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.4(9) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(9) . . ?
C38 C37 H37 119.8 . . ?
N10 C38 C37 121.3(9) . . ?
N10 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
N11 C39 Se3 176.7(8) . . ?
N12 C40 Se4 178.3(8) . . ?

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
Fe1 N1 C1 C2 178.0(6) . . . . ?
Fe1 N1 C5 C4 -179.4(6) . . . . ?
Fe1 N1 C5 C6 -0.3(8) . . . . ?
Fe1 N2 C6 C5 -46.8(6) . . . . ?
Fe1 N2 C7 C8 -165.5(5) . . . . ?
Fe1 N2 C7 C12 -40.3(6) . . . . ?
Fe1 N3 C12 C7 -40.0(6) . . . . ?
Fe1 N3 C12 C11 -164.0(5) . . . . ?
Fe1 N3 C13 C14 -45.4(8) . . . . ?
Fe1 N4 C14 C13 2.5(10) . . . . ?
Fe1 N4 C14 C15 -178.9(7) . . . . ?
Fe1 N4 C18 C17 177.9(6) . . . . ?
N1 C1 C2 C3 0.4(12) . . . . ?
N1 C5 C6 N2 32.4(8) . . . . ?
N2 C7 C8 C9 -178.8(6) . . . . ?
N2 C7 C12 N3 53.8(7) . . . . ?
N2 C7 C12 C11 179.5(6) . . . . ?
N3 C13 C14 N4 30.3(11) . . . . ?
N3 C13 C14 C15 -148.3(8) . . . . ?
N4 C14 C15 C16 1.2(14) . . . . ?
C1 N1 C5 C4 -0.6(10) . . . . ?
C1 N1 C5 C6 178.4(6) . . . . ?
C1 C2 C3 C4 1.0(12) . . . . ?
C2 C3 C4 C5 -2.1(12) . . . . ?
C3 C4 C5 N1 2.0(11) . . . . ?
C3 C4 C5 C6 -177.0(7) . . . . ?
C4 C5 C6 N2 -148.5(7) . . . . ?
C5 N1 C1 C2 -0.6(10) . . . . ?
C6 N2 C7 C8 75.8(7) . . . . ?
C6 N2 C7 C12 -158.9(6) . . . . ?
C7 N2 C6 C5 74.3(7) . . . . ?
C7 C8 C9 C10 -56.4(10) . . . . ?
C8 C7 C12 N3 -179.6(6) . . . . ?
C8 C7 C12 C11 -53.9(8) . . . . ?
C8 C9 C10 C11 55.0(11) . . . . ?
C9 C10 C11 C12 -53.5(10) . . . . ?
C10 C11 C12 N3 175.7(7) . . . . ?
C10 C11 C12 C7 52.4(9) . . . . ?
C12 N3 C13 C14 74.4(9) . . . . ?
C12 C7 C8 C9 57.1(8) . . . . ?
C13 N3 C12 C7 -157.5(6) . . . . ?
C13 N3 C12 C11 78.5(8) . . . . ?
C13 C14 C15 C16 179.8(9) . . . . ?
C14 N4 C18 C17 0.1(12) . . . . ?
C14 C15 C16 C17 -0.9(15) . . . . ?
C15 C16 C17 C18 0.3(14) . . . . ?
C16 C17 C18 N4 0.2(13) . . . . ?
C18 N4 C14 C13 -179.4(8) . . . . ?
C18 N4 C14 C15 -0.8(12) . . . . ?
Fe2 N7 C21 C22 -179.9(8) . . . . ?
Fe2 N7 C25 C24 -179.9(8) . . . . ?
Fe2 N7 C25 C26 -0.5(10) . . . . ?
Fe2 N8 C26 C25 -45.5(8) . . . . ?
Fe2 N8 C27 C28 -162.3(5) . . . . ?
Fe2 N8 C27 C32 -38.1(7) . . . . ?
Fe2 N9 C32 C27 -45.4(6) . . . . ?
Fe2 N9 C32 C31 -170.2(4) . . . . ?
Fe2 N9 C33 C34 -46.0(6) . . . . ?
Fe2 N10 C34 C33 3.6(8) . . . . ?
Fe2 N10 C34 C35 -176.1(6) . . . . ?
Fe2 N10 C38 C37 173.1(6) . . . . ?
N7 C21 C22 C23 0.2(18) . . . . ?
N7 C25 C26 N8 32.0(11) . . . . ?
N8 C27 C28 C29 175.4(7) . . . . ?
N8 C27 C32 N9 55.8(7) . . . . ?
N8 C27 C32 C31 -178.2(6) . . . . ?
N9 C33 C34 N10 29.5(9) . . . . ?
N9 C33 C34 C35 -150.8(7) . . . . ?
N10 C34 C35 C36 1.6(12) . . . . ?
C21 N7 C25 C24 0.5(14) . . . . ?
C21 N7 C25 C26 180.0(8) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 N7 -0.5(17) . . . . ?
C23 C24 C25 C26 -179.9(11) . . . . ?
C24 C25 C26 N8 -148.6(9) . . . . ?
C25 N7 C21 C22 -0.4(14) . . . . ?
C26 N8 C27 C28 78.4(9) . . . . ?
C26 N8 C27 C32 -157.5(7) . . . . ?
C27 N8 C26 C25 76.7(9) . . . . ?
C27 C28 C29 C30 -55.0(11) . . . . ?
C28 C27 C32 N9 -178.5(6) . . . . ?
C28 C27 C32 C31 -52.4(8) . . . . ?
C28 C29 C30 C31 57.3(10) . . . . ?
C29 C30 C31 C32 -58.2(9) . . . . ?
C30 C31 C32 N9 178.8(6) . . . . ?
C30 C31 C32 C27 55.9(8) . . . . ?
C32 N9 C33 C34 74.2(7) . . . . ?
C32 C27 C28 C29 52.5(9) . . . . ?
C33 N9 C32 C27 -163.6(5) . . . . ?
C33 N9 C32 C31 71.7(7) . . . . ?
C33 C34 C35 C36 -178.1(8) . . . . ?
C34 N10 C38 C37 -3.1(11) . . . . ?
C34 C35 C36 C37 -1.2(13) . . . . ?
C35 C36 C37 C38 -1.3(15) . . . . ?
C36 C37 C38 N10 3.5(14) . . . . ?
C38 N10 C34 C33 -179.8(7) . . . . ?
C38 N10 C34 C35 0.5(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 3.110
_oxdiff_exptl_absorpt_empirical_full_min 0.380
