# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mmet29_amb
_database_code_depnum_ccdc_archive 'CCDC 1937630'
loop_
_audit_author_name
_audit_author_address
'Elodie TAILLEUR'
;University of Bordeaux, ICMCB
France
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
elodie.tailleur@icmcb.cnrs.fr
mathieu.marchivie@icmcb.cnrs.fr
philippe.guionneau@icmcb.cnrs.fr
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(PM-PeA)2(NCSe)2]-polymorph-II'
_chemical_formula_moiety         'C42 H28 Fe N6 Se2'
_chemical_formula_sum            'C42 H28 Fe N6 Se2'
_chemical_formula_weight         830.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.9943(7)
_cell_length_b                   14.9296(5)
_cell_length_c                   17.2155(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.370(5)
_cell_angle_gamma                90
_cell_volume                     3878.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    293
_cell_measurement_theta_max      70.8760
_cell_measurement_theta_min      2.9030
_shelx_estimated_absorpt_T_max   0.607
_shelx_estimated_absorpt_T_min   0.168
_exptl_absorpt_coefficient_mu    5.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28515
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.354
_diffrn_reflns_theta_min         2.928
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -195.00 -15.00   1.00   25.00    -- -105.00  24.00 144.00  180
  2  ω    -38.00  10.00   1.00    5.00    --    5.00  24.00 144.00   48
  3  ω   -164.00 -15.00   1.00   25.00    -- -105.00  60.00-180.00  149
  4  ω   -131.00  49.00   1.00    5.00    --  -41.00  60.00-144.00  180
  5  ω   -178.00 -52.00   1.00   25.00    -- -105.00  60.00 108.00  126
  6  ω   -195.00 -46.00   1.00   25.00    -- -105.00  48.00 -36.00  149
  7  ω   -131.00  49.00   1.00    5.00    --  -41.00  36.00   0.00  180
  8  ω   -164.00 -33.00   1.00   25.00    -- -105.00  60.00-144.00  131
  9  ω   -182.00 -88.00   1.00   25.00    -- -105.00  60.00 144.00   94
 10  ω   -194.00 -62.00   1.00   25.00    -- -105.00  60.00-108.00  132
 11  ω   -124.00 -70.00   1.00    5.00    --  -41.00  60.00   0.00   54
 12  ω   -195.00-115.00   1.00   25.00    -- -105.00  60.00 -36.00   80
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0958221000
_diffrn_orient_matrix_UB_12      0.0050449000
_diffrn_orient_matrix_UB_13      -0.0739575000
_diffrn_orient_matrix_UB_21      -0.0075019000
_diffrn_orient_matrix_UB_22      -0.1027942000
_diffrn_orient_matrix_UB_23      0.0018841000
_diffrn_orient_matrix_UB_31      -0.0342581000
_diffrn_orient_matrix_UB_32      0.0083047000
_diffrn_orient_matrix_UB_33      0.0684048000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5366
_reflns_number_total             7579
_reflns_odcompleteness_completeness 97.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.20
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.056
_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)+(0.0976P)²+0.6487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.46501(5) 0.35875(6) 0.06547(4) 0.1289(3) Uani 1 1 d . . . . .
Se2 Se -0.00530(4) 0.20920(4) -0.13740(3) 0.1045(2) Uani 1 1 d . . . . .
Fe1 Fe 0.23885(4) 0.27343(5) 0.15524(4) 0.0791(2) Uani 1 1 d . . . . .
N1 N 0.3240(3) 0.3262(4) 0.1135(3) 0.1115(13) Uani 1 1 d . . . . .
N2 N 0.2936(2) 0.1447(2) 0.1831(2) 0.0805(8) Uani 1 1 d . . . . .
N3 N 0.3322(2) 0.2821(2) 0.2904(2) 0.0757(8) Uani 1 1 d . . . . .
N4 N 0.1461(3) 0.2383(3) 0.0327(3) 0.1041(11) Uani 1 1 d . . . . .
N5 N 0.1744(2) 0.3941(2) 0.1465(2) 0.0863(9) Uani 1 1 d . . . . .
N6 N 0.1513(2) 0.2418(2) 0.2094(2) 0.0776(8) Uani 1 1 d . . . . .
C1 C 0.3783(4) 0.3395(3) 0.0954(3) 0.0920(12) Uani 1 1 d . . . . .
C2 C 0.2756(4) 0.0767(4) 0.1271(3) 0.1016(14) Uani 1 1 d . . . . .
H2 H 0.241757 0.087820 0.067674 0.122 Uiso 1 1 calc R . . . .
C3 C 0.3047(4) -0.0088(4) 0.1535(4) 0.1137(16) Uani 1 1 d . . . . .
H3 H 0.291009 -0.054535 0.112579 0.136 Uiso 1 1 calc R . . . .
C4 C 0.3540(4) -0.0261(4) 0.2403(4) 0.1132(16) Uani 1 1 d . . . . .
H4 H 0.373507 -0.083972 0.259755 0.136 Uiso 1 1 calc R . . . .
C5 C 0.3746(3) 0.0435(4) 0.2990(3) 0.1006(13) Uani 1 1 d . . . . .
H5 H 0.408319 0.033362 0.358689 0.121 Uiso 1 1 calc R . . . .
C6 C 0.3446(3) 0.1280(3) 0.2682(3) 0.0817(10) Uani 1 1 d . . . . .
C7 C 0.3657(3) 0.2067(3) 0.3246(2) 0.0798(10) Uani 1 1 d . . . . .
H7 H 0.402964 0.202057 0.384366 0.096 Uiso 1 1 calc R . . . .
C8 C 0.3597(3) 0.4399(3) 0.3138(3) 0.0901(11) Uani 1 1 d . . . . .
H8 H 0.355514 0.443876 0.258135 0.108 Uiso 1 1 calc R . . . .
C9 C 0.3753(3) 0.5162(3) 0.3643(3) 0.0997(13) Uani 1 1 d . . . . .
H9 H 0.381391 0.571181 0.342219 0.120 Uiso 1 1 calc R . . . .
C10 C 0.3820(3) 0.5116(3) 0.4472(3) 0.0920(12) Uani 1 1 d . . . . .
C11 C 0.3743(4) 0.4293(4) 0.4790(3) 0.0978(13) Uani 1 1 d . . . . .
H11 H 0.380886 0.425220 0.535587 0.117 Uiso 1 1 calc R . . . .
C12 C 0.3569(3) 0.3528(3) 0.4289(3) 0.0891(11) Uani 1 1 d . . . . .
H12 H 0.349699 0.298091 0.450619 0.107 Uiso 1 1 calc R . . . .
C13 C 0.3503(3) 0.3587(3) 0.3451(2) 0.0767(9) Uani 1 1 d . . . . .
C14 C 0.3949(3) 0.5908(3) 0.4988(3) 0.0976(12) Uani 1 1 d . . . . .
C15 C 0.4026(3) 0.6578(4) 0.5390(3) 0.0996(13) Uani 1 1 d . . . . .
C16 C 0.3803(4) 0.8181(5) 0.5412(5) 0.1238(18) Uani 1 1 d . . . . .
H16 H 0.357727 0.819421 0.480738 0.149 Uiso 1 1 calc R . . . .
C17 C 0.3865(5) 0.8963(5) 0.5879(7) 0.148(3) Uani 1 1 d . . . . .
H17 H 0.366178 0.950149 0.558149 0.178 Uiso 1 1 calc R . . . .
C18 C 0.4220(5) 0.8946(6) 0.6768(7) 0.146(3) Uani 1 1 d . . . . .
H18 H 0.427151 0.947815 0.706904 0.175 Uiso 1 1 calc R . . . .
C19 C 0.4496(5) 0.8178(6) 0.7217(5) 0.134(2) Uani 1 1 d . . . . .
H19 H 0.472909 0.818199 0.782237 0.161 Uiso 1 1 calc R . . . .
C20 C 0.4435(4) 0.7374(4) 0.6780(4) 0.1108(16) Uani 1 1 d . . . . .
H20 H 0.462478 0.684158 0.709127 0.133 Uiso 1 1 calc R . . . .
C21 C 0.4087(3) 0.7376(3) 0.5871(4) 0.0954(13) Uani 1 1 d . . . . .
C22 C 0.0867(3) 0.2268(3) -0.0338(3) 0.0813(10) Uani 1 1 d . . . . .
C23 C 0.1830(4) 0.4697(4) 0.1093(3) 0.1159(17) Uani 1 1 d . . . . .
H23 H 0.224026 0.471362 0.087619 0.139 Uiso 1 1 calc R . . . .
C24 C 0.1333(7) 0.5454(5) 0.1019(5) 0.154(3) Uani 1 1 d . . . . .
H24 H 0.140540 0.596637 0.075114 0.185 Uiso 1 1 calc R . . . .
C25 C 0.0738(6) 0.5442(5) 0.1340(6) 0.163(3) Uani 1 1 d . . . . .
H25 H 0.041380 0.595378 0.131375 0.196 Uiso 1 1 calc R . . . .
C26 C 0.0617(4) 0.4660(5) 0.1709(5) 0.129(2) Uani 1 1 d . . . . .
H26 H 0.019920 0.462963 0.191554 0.155 Uiso 1 1 calc R . . . .
C27 C 0.1138(3) 0.3928(3) 0.1761(3) 0.0923(12) Uani 1 1 d . . . . .
C28 C 0.1065(3) 0.3083(3) 0.2143(3) 0.0915(12) Uani 1 1 d . . . . .
H28 H 0.070381 0.302795 0.241382 0.110 Uiso 1 1 calc R . . . .
C29 C 0.1251(3) 0.0822(3) 0.1969(3) 0.0931(12) Uani 1 1 d . . . . .
H29 H 0.107818 0.086881 0.137311 0.112 Uiso 1 1 calc R . . . .
C30 C 0.1277(3) -0.0001(4) 0.2334(3) 0.1020(13) Uani 1 1 d . . . . .
H30 H 0.112614 -0.051014 0.198356 0.122 Uiso 1 1 calc R . . . .
C31 C 0.1523(3) -0.0086(4) 0.3213(3) 0.0953(12) Uani 1 1 d . . . . .
C32 C 0.1758(3) 0.0686(4) 0.3730(3) 0.1008(13) Uani 1 1 d . . . . .
H32 H 0.193514 0.064248 0.432682 0.121 Uiso 1 1 calc R . . . .
C33 C 0.1728(3) 0.1506(3) 0.3362(3) 0.0913(11) Uani 1 1 d . . . . .
H33 H 0.187494 0.201688 0.370939 0.110 Uiso 1 1 calc R . . . .
C34 C 0.1483(3) 0.1583(3) 0.2487(3) 0.0791(9) Uani 1 1 d . . . . .
C35 C 0.1521(3) -0.0962(4) 0.3563(4) 0.1052(14) Uani 1 1 d . . . . .
C36 C 0.1477(3) -0.1709(4) 0.3787(3) 0.1050(14) Uani 1 1 d . . . . .
C37 C 0.1615(4) -0.3328(5) 0.3620(4) 0.1228(18) Uani 1 1 d . . . . .
H37 H 0.183981 -0.320583 0.323018 0.147 Uiso 1 1 calc R . . . .
C38 C 0.1508(5) -0.4194(5) 0.3804(5) 0.134(2) Uani 1 1 d . . . . .
H38 H 0.166940 -0.466018 0.354836 0.161 Uiso 1 1 calc R . . . .
C39 C 0.1154(4) -0.4381(4) 0.4381(5) 0.129(2) Uani 1 1 d . . . . .
H39 H 0.106975 -0.497080 0.449877 0.155 Uiso 1 1 calc R . . . .
C40 C 0.0938(5) -0.3709(5) 0.4758(5) 0.131(2) Uani 1 1 d . . . . .
H40 H 0.070714 -0.383263 0.514305 0.157 Uiso 1 1 calc R . . . .
C41 C 0.1055(4) -0.2839(4) 0.4581(4) 0.1119(16) Uani 1 1 d . . . . .
H41 H 0.090414 -0.238056 0.485288 0.134 Uiso 1 1 calc R . . . .
C42 C 0.1389(3) -0.2621(4) 0.4014(3) 0.0954(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 C1 1.794(6) . ?
Se2 C22 1.769(5) . ?
Fe1 N1 2.046(5) . ?
Fe1 N2 2.092(4) . ?
Fe1 N3 2.134(3) . ?
Fe1 N4 2.037(5) . ?
Fe1 N5 2.077(4) . ?
Fe1 N6 2.141(3) . ?
N1 C1 1.119(6) . ?
N2 C2 1.336(6) . ?
N2 C6 1.339(5) . ?
N3 C7 1.277(5) . ?
N3 C13 1.422(5) . ?
N4 C22 1.140(6) . ?
N5 C23 1.339(6) . ?
N5 C27 1.344(6) . ?
N6 C28 1.277(6) . ?
N6 C34 1.431(5) . ?
C2 C3 1.369(8) . ?
C3 C4 1.361(8) . ?
C4 C5 1.378(7) . ?
C5 C6 1.372(6) . ?
C6 C7 1.461(6) . ?
C8 C9 1.383(7) . ?
C8 C13 1.366(6) . ?
C9 C10 1.379(7) . ?
C10 C11 1.376(7) . ?
C10 C14 1.434(7) . ?
C11 C12 1.379(6) . ?
C12 C13 1.397(5) . ?
C14 C15 1.189(7) . ?
C15 C21 1.427(7) . ?
C16 C17 1.395(10) . ?
C16 C21 1.396(9) . ?
C17 C18 1.362(11) . ?
C18 C19 1.341(11) . ?
C19 C20 1.395(8) . ?
C20 C21 1.395(8) . ?
C23 C24 1.380(10) . ?
C24 C25 1.359(13) . ?
C25 C26 1.389(11) . ?
C26 C27 1.382(8) . ?
C27 C28 1.455(7) . ?
C29 C30 1.373(7) . ?
C29 C34 1.386(6) . ?
C30 C31 1.377(7) . ?
C31 C32 1.398(7) . ?
C31 C35 1.441(7) . ?
C32 C33 1.368(7) . ?
C33 C34 1.370(6) . ?
C35 C36 1.193(7) . ?
C36 C42 1.444(8) . ?
C37 C38 1.362(10) . ?
C37 C42 1.401(8) . ?
C38 C39 1.406(10) . ?
C39 C40 1.334(10) . ?
C40 C41 1.370(8) . ?
C41 C42 1.374(8) . ?

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 97.07(18) . . ?
N1 Fe1 N3 93.91(15) . . ?
N1 Fe1 N5 94.28(18) . . ?
N1 Fe1 N6 169.50(17) . . ?
N2 Fe1 N3 77.09(13) . . ?
N2 Fe1 N6 91.26(14) . . ?
N3 Fe1 N6 81.68(12) . . ?
N4 Fe1 N1 94.08(18) . . ?
N4 Fe1 N2 92.96(16) . . ?
N4 Fe1 N3 167.94(16) . . ?
N4 Fe1 N5 90.97(16) . . ?
N4 Fe1 N6 91.87(16) . . ?
N5 Fe1 N2 167.69(14) . . ?
N5 Fe1 N3 97.43(13) . . ?
N5 Fe1 N6 76.95(14) . . ?
C1 N1 Fe1 166.5(5) . . ?
C2 N2 Fe1 127.1(3) . . ?
C2 N2 C6 117.7(4) . . ?
C6 N2 Fe1 114.8(3) . . ?
C7 N3 Fe1 113.6(3) . . ?
C7 N3 C13 119.2(3) . . ?
C13 N3 Fe1 126.7(3) . . ?
C22 N4 Fe1 170.4(4) . . ?
C23 N5 Fe1 126.6(4) . . ?
C23 N5 C27 117.7(5) . . ?
C27 N5 Fe1 115.5(3) . . ?
C28 N6 Fe1 114.3(3) . . ?
C28 N6 C34 119.7(4) . . ?
C34 N6 Fe1 125.5(3) . . ?
N1 C1 Se1 179.0(5) . . ?
N2 C2 C3 122.8(5) . . ?
C4 C3 C2 119.2(5) . . ?
C3 C4 C5 118.9(5) . . ?
C6 C5 C4 119.1(4) . . ?
N2 C6 C5 122.2(4) . . ?
N2 C6 C7 114.5(4) . . ?
C5 C6 C7 123.3(4) . . ?
N3 C7 C6 118.8(4) . . ?
C13 C8 C9 120.4(4) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C14 121.1(5) . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C14 120.3(4) . . ?
C10 C11 C12 121.5(4) . . ?
C11 C12 C13 119.1(4) . . ?
C8 C13 N3 118.7(3) . . ?
C8 C13 C12 119.6(4) . . ?
C12 C13 N3 121.6(4) . . ?
C15 C14 C10 177.4(6) . . ?
C14 C15 C21 177.9(5) . . ?
C17 C16 C21 118.7(7) . . ?
C18 C17 C16 120.6(7) . . ?
C19 C18 C17 121.3(7) . . ?
C18 C19 C20 120.4(7) . . ?
C21 C20 C19 119.4(7) . . ?
C16 C21 C15 118.4(5) . . ?
C20 C21 C15 121.9(5) . . ?
C20 C21 C16 119.7(5) . . ?
N4 C22 Se2 179.8(5) . . ?
N5 C23 C24 122.5(7) . . ?
C25 C24 C23 119.4(7) . . ?
C24 C25 C26 119.4(7) . . ?
C27 C26 C25 118.0(7) . . ?
N5 C27 C26 123.0(5) . . ?
N5 C27 C28 115.0(4) . . ?
C26 C27 C28 122.0(5) . . ?
N6 C28 C27 117.9(4) . . ?
C30 C29 C34 119.9(4) . . ?
C29 C30 C31 121.0(5) . . ?
C30 C31 C32 118.5(5) . . ?
C30 C31 C35 119.0(5) . . ?
C32 C31 C35 122.5(5) . . ?
C33 C32 C31 120.2(4) . . ?
C32 C33 C34 120.8(5) . . ?
C29 C34 N6 118.1(4) . . ?
C33 C34 N6 122.3(4) . . ?
C33 C34 C29 119.5(4) . . ?
C36 C35 C31 174.8(6) . . ?
C35 C36 C42 177.2(6) . . ?
C38 C37 C42 120.4(6) . . ?
C37 C38 C39 119.9(6) . . ?
C40 C39 C38 119.9(6) . . ?
C39 C40 C41 120.2(7) . . ?
C40 C41 C42 122.2(6) . . ?
C37 C42 C36 119.6(5) . . ?
C41 C42 C36 123.0(5) . . ?
C41 C42 C37 117.4(5) . . ?

_olex2_submission_original_sample_id MMET40B
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_mmet29_amb-100kb
_database_code_depnum_ccdc_archive 'CCDC 1937632'
loop_
_audit_author_name
_audit_author_address
'Elodie TAILLEUR'
;University of Bordeaux, ICMCB
France
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2019-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
elodie.tailleur@icmcb.cnrs.fr
mathieu.marchivie@icmcb.cnrs.fr
philippe.guionneau@icmcb.cnrs.fr
_chemical_name_common            ?
_chemical_name_systematic        '[Fe(PM-PeA)2(NCSe)2]_polymorph-II'
_chemical_formula_moiety         'C42 H28 Fe N6 Se2'
_chemical_formula_sum            'C42 H28 Fe N6 Se2'
_chemical_formula_weight         830.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8161(3)
_cell_length_b                   14.6779(2)
_cell_length_c                   17.1039(3)
_cell_angle_alpha                90
_cell_angle_beta                 117.901(3)
_cell_angle_gamma                90
_cell_volume                     3730.93(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13334
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.5380
_cell_measurement_theta_min      2.9630
_shelx_estimated_absorpt_T_max   0.596
_shelx_estimated_absorpt_T_min   0.160
_exptl_absorpt_coefficient_mu    5.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.5
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27081
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.199
_diffrn_reflns_theta_min         2.974
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -195.00 -15.00   1.00   20.00    -- -105.00  60.00 -36.00  180
  2  ω    -85.00 -37.00   1.00    5.00    --    5.00  48.00-108.00   48
  3  ω   -195.00 -15.00   1.00   20.00    -- -105.00  36.00 144.00  180
  4  ω   -131.00  49.00   1.00   10.00    --  -41.00  60.00-108.00  180
  5  ω   -195.00 -15.00   1.00   20.00    -- -105.00  60.00-108.00  180
  6  ω   -194.00 -15.00   1.00   20.00    -- -105.00  48.00  72.00  179
  7  ω   -105.00  48.00   1.00   10.00    --  -41.00  48.00 -72.00  153
  8  ω   -184.00-127.00   1.00   20.00    -- -105.00  12.00 -72.00   57
  9  ω   -128.00 -67.00   1.00   10.00    --  -41.00  36.00  72.00   61
 10  ω   -179.00-134.00   1.00   20.00    -- -105.00  60.00-144.00   45
 11  ω    -60.00 -15.00   1.00   20.00    -- -105.00  12.00-108.00   45
 12  ω   -190.00-145.00   1.00   20.00    -- -105.00  60.00   0.00   45
 13  ω   -158.00 -74.00   1.00   20.00    -- -105.00  60.00 -72.00   84
 14  ω   -195.00-115.00   1.00   20.00    -- -105.00  60.00  72.00   80
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0337407000
_diffrn_orient_matrix_UB_12      0.0990055000
_diffrn_orient_matrix_UB_13      0.0207241000
_diffrn_orient_matrix_UB_21      -0.0911526000
_diffrn_orient_matrix_UB_22      0.0340971000
_diffrn_orient_matrix_UB_23      -0.0733171000
_diffrn_orient_matrix_UB_31      -0.0360509000
_diffrn_orient_matrix_UB_32      0.0065318000
_diffrn_orient_matrix_UB_33      0.0677152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6541
_reflns_number_total             7269
_reflns_odcompleteness_completeness 97.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.04
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.021
_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)+(0.0993P)²+2.4223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.47240(3) 0.33707(4) 0.07596(3) 0.06898(17) Uani 1 1 d . . . . .
Se2 Se 0.00168(3) 0.21519(3) -0.13695(2) 0.04912(13) Uani 1 1 d . . . . .
Fe1 Fe 0.24123(3) 0.26439(4) 0.16367(3) 0.04083(14) Uani 1 1 d . . . . .
N1 N 0.3285(2) 0.3027(2) 0.12554(18) 0.0491(6) Uani 1 1 d . . . . .
N2 N 0.29009(19) 0.1401(2) 0.18530(18) 0.0459(6) Uani 1 1 d . . . . .
N3 N 0.33000(19) 0.2758(2) 0.29059(18) 0.0452(6) Uani 1 1 d . . . . .
N4 N 0.1522(2) 0.23808(19) 0.04311(19) 0.0475(6) Uani 1 1 d . . . . .
N5 N 0.18576(19) 0.38601(19) 0.14807(17) 0.0448(6) Uani 1 1 d . . . . .
N6 N 0.15391(18) 0.2388(2) 0.20781(17) 0.0442(6) Uani 1 1 d . . . . .
C1 C 0.3838(2) 0.3171(2) 0.1054(2) 0.0478(7) Uani 1 1 d . . . . .
C2 C 0.2715(3) 0.0728(3) 0.1261(2) 0.0532(8) Uani 1 1 d . . . . .
H2 H 0.236449 0.086121 0.064939 0.064 Uiso 1 1 calc R . . . .
C3 C 0.3014(3) -0.0149(3) 0.1511(3) 0.0625(10) Uani 1 1 d . . . . .
H3 H 0.288230 -0.060579 0.107398 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3504(3) -0.0365(3) 0.2391(3) 0.0638(10) Uani 1 1 d . . . . .
H4 H 0.368174 -0.097606 0.257235 0.077 Uiso 1 1 calc R . . . .
C5 C 0.3731(3) 0.0324(3) 0.3005(3) 0.0576(9) Uani 1 1 d . . . . .
H5 H 0.409159 0.020079 0.361692 0.069 Uiso 1 1 calc R . . . .
C6 C 0.3427(2) 0.1199(3) 0.2717(2) 0.0476(7) Uani 1 1 d . . . . .
C7 C 0.3643(2) 0.1995(3) 0.3285(2) 0.0494(8) Uani 1 1 d . . . . .
H7 H 0.401991 0.195468 0.390542 0.059 Uiso 1 1 calc R . . . .
C8 C 0.3648(3) 0.4366(3) 0.3128(2) 0.0553(9) Uani 1 1 d . . . . .
H8 H 0.365357 0.437939 0.257495 0.066 Uiso 1 1 calc R . . . .
C9 C 0.3810(3) 0.5153(3) 0.3618(2) 0.0606(9) Uani 1 1 d . . . . .
H9 H 0.392782 0.570577 0.340194 0.073 Uiso 1 1 calc R . . . .
C10 C 0.3801(2) 0.5146(3) 0.4437(2) 0.0542(8) Uani 1 1 d . . . . .
C11 C 0.3651(3) 0.4323(3) 0.4743(2) 0.0561(8) Uani 1 1 d . . . . .
H11 H 0.366570 0.430197 0.530490 0.067 Uiso 1 1 calc R . . . .
C12 C 0.3479(3) 0.3533(3) 0.4250(2) 0.0523(8) Uani 1 1 d . . . . .
H12 H 0.336232 0.297868 0.446468 0.063 Uiso 1 1 calc R . . . .
C13 C 0.3479(2) 0.3556(2) 0.3438(2) 0.0466(7) Uani 1 1 d . . . . .
C14 C 0.3925(3) 0.5967(3) 0.4924(3) 0.0584(9) Uani 1 1 d . . . . .
C15 C 0.3994(3) 0.6661(3) 0.5322(3) 0.0588(9) Uani 1 1 d . . . . .
C16 C 0.3787(3) 0.8312(3) 0.5290(3) 0.0671(11) Uani 1 1 d . . . . .
H16 H 0.354789 0.830231 0.466487 0.081 Uiso 1 1 calc R . . . .
C17 C 0.3866(3) 0.9123(4) 0.5720(4) 0.0786(13) Uani 1 1 d . . . . .
H17 H 0.368101 0.967568 0.539399 0.094 Uiso 1 1 calc R . . . .
C18 C 0.4219(3) 0.9133(4) 0.6639(4) 0.0832(15) Uani 1 1 d . . . . .
H18 H 0.427242 0.969545 0.693400 0.100 Uiso 1 1 calc R . . . .
C19 C 0.4490(3) 0.8346(4) 0.7123(3) 0.0738(12) Uani 1 1 d . . . . .
H19 H 0.473306 0.836301 0.774855 0.089 Uiso 1 1 calc R . . . .
C20 C 0.4406(3) 0.7516(3) 0.6686(3) 0.0648(10) Uani 1 1 d . . . . .
H20 H 0.458535 0.696429 0.701413 0.078 Uiso 1 1 calc R . . . .
C21 C 0.4058(3) 0.7502(3) 0.5770(3) 0.0591(9) Uani 1 1 d . . . . .
C22 C 0.0930(2) 0.2289(2) -0.0281(2) 0.0428(7) Uani 1 1 d . . . . .
C23 C 0.2021(3) 0.4596(3) 0.1108(2) 0.0534(8) Uani 1 1 d . . . . .
H23 H 0.247153 0.455745 0.092231 0.064 Uiso 1 1 calc R . . . .
C24 C 0.1560(3) 0.5400(3) 0.0986(3) 0.0653(10) Uani 1 1 d . . . . .
H24 H 0.169231 0.590823 0.072267 0.078 Uiso 1 1 calc R . . . .
C25 C 0.0896(3) 0.5463(3) 0.1253(3) 0.0716(11) Uani 1 1 d . . . . .
H25 H 0.056983 0.601334 0.117466 0.086 Uiso 1 1 calc R . . . .
C26 C 0.0722(3) 0.4713(3) 0.1631(3) 0.0634(10) Uani 1 1 d . . . . .
H26 H 0.027390 0.473661 0.182107 0.076 Uiso 1 1 calc R . . . .
C27 C 0.1213(2) 0.3919(3) 0.1732(2) 0.0503(8) Uani 1 1 d . . . . .
C28 C 0.1072(2) 0.3074(3) 0.2096(2) 0.0499(7) Uani 1 1 d . . . . .
H28 H 0.066157 0.303211 0.233179 0.060 Uiso 1 1 calc R . . . .
C29 C 0.1252(2) 0.0760(3) 0.1942(2) 0.0523(8) Uani 1 1 d . . . . .
H29 H 0.110181 0.080329 0.133383 0.063 Uiso 1 1 calc R . . . .
C30 C 0.1248(3) -0.0077(3) 0.2304(2) 0.0563(8) Uani 1 1 d . . . . .
H30 H 0.109832 -0.060902 0.194645 0.068 Uiso 1 1 calc R . . . .
C31 C 0.1465(2) -0.0147(3) 0.3203(2) 0.0531(8) Uani 1 1 d . . . . .
C32 C 0.1683(3) 0.0636(3) 0.3711(2) 0.0557(8) Uani 1 1 d . . . . .
H32 H 0.183182 0.059591 0.431839 0.067 Uiso 1 1 calc R . . . .
C33 C 0.1689(2) 0.1484(3) 0.3347(2) 0.0515(8) Uani 1 1 d . . . . .
H33 H 0.183707 0.201740 0.370199 0.062 Uiso 1 1 calc R . . . .
C34 C 0.1476(2) 0.1541(3) 0.2460(2) 0.0471(7) Uani 1 1 d . . . . .
C35 C 0.1436(2) -0.1040(3) 0.3549(2) 0.0554(8) Uani 1 1 d . . . . .
C36 C 0.1385(2) -0.1792(3) 0.3789(2) 0.0544(8) Uani 1 1 d . . . . .
C37 C 0.1522(3) -0.3433(3) 0.3625(3) 0.0652(10) Uani 1 1 d . . . . .
H37 H 0.175701 -0.331215 0.322731 0.078 Uiso 1 1 calc R . . . .
C38 C 0.1400(3) -0.4329(3) 0.3820(3) 0.0720(12) Uani 1 1 d . . . . .
H38 H 0.154833 -0.481975 0.355030 0.086 Uiso 1 1 calc R . . . .
C39 C 0.1063(3) -0.4505(3) 0.4405(3) 0.0636(10) Uani 1 1 d . . . . .
H39 H 0.096813 -0.511670 0.452479 0.076 Uiso 1 1 calc R . . . .
C40 C 0.0865(3) -0.3800(3) 0.4813(3) 0.0608(9) Uani 1 1 d . . . . .
H40 H 0.065021 -0.392570 0.522536 0.073 Uiso 1 1 calc R . . . .
C41 C 0.0979(3) -0.2903(2) 0.4624(2) 0.0509(8) Uani 1 1 d . . . . .
H41 H 0.084052 -0.241761 0.490685 0.061 Uiso 1 1 calc R . . . .
C42 C 0.1296(2) -0.2714(3) 0.4020(2) 0.0524(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 C1 1.806(4) . ?
Se2 C22 1.786(3) . ?
Fe1 N1 1.947(3) . ?
Fe1 N2 1.963(3) . ?
Fe1 N3 1.984(3) . ?
Fe1 N4 1.937(3) . ?
Fe1 N5 1.974(3) . ?
Fe1 N6 1.976(3) . ?
N1 C1 1.152(5) . ?
N2 C2 1.344(5) . ?
N2 C6 1.353(4) . ?
N3 C7 1.287(5) . ?
N3 C13 1.425(4) . ?
N4 C22 1.165(5) . ?
N5 C23 1.346(5) . ?
N5 C27 1.342(5) . ?
N6 C28 1.287(5) . ?
N6 C34 1.431(4) . ?
C2 C3 1.375(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.377(6) . ?
C5 C6 1.385(5) . ?
C6 C7 1.452(5) . ?
C8 C9 1.378(6) . ?
C8 C13 1.385(5) . ?
C9 C10 1.407(5) . ?
C10 C11 1.385(6) . ?
C10 C14 1.424(6) . ?
C11 C12 1.383(5) . ?
C12 C13 1.390(5) . ?
C14 C15 1.200(6) . ?
C15 C21 1.431(6) . ?
C16 C17 1.374(7) . ?
C16 C21 1.394(7) . ?
C17 C18 1.397(8) . ?
C18 C19 1.368(8) . ?
C19 C20 1.402(6) . ?
C20 C21 1.394(6) . ?
C23 C24 1.374(6) . ?
C24 C25 1.392(7) . ?
C25 C26 1.377(7) . ?
C26 C27 1.392(5) . ?
C27 C28 1.457(5) . ?
C29 C30 1.378(5) . ?
C29 C34 1.389(5) . ?
C30 C31 1.408(5) . ?
C31 C32 1.383(6) . ?
C31 C35 1.448(5) . ?
C32 C33 1.393(5) . ?
C33 C34 1.388(5) . ?
C35 C36 1.195(6) . ?
C36 C42 1.437(6) . ?
C37 C38 1.395(7) . ?
C37 C42 1.398(6) . ?
C38 C39 1.386(7) . ?
C39 C40 1.372(6) . ?
C40 C41 1.390(5) . ?
C41 C42 1.393(5) . ?

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 90.96(12) . . ?
N1 Fe1 N3 92.47(12) . . ?
N1 Fe1 N5 94.38(12) . . ?
N1 Fe1 N6 173.85(12) . . ?
N2 Fe1 N3 80.68(12) . . ?
N2 Fe1 N5 174.54(12) . . ?
N2 Fe1 N6 94.09(12) . . ?
N4 Fe1 N1 91.66(12) . . ?
N4 Fe1 N2 93.56(12) . . ?
N4 Fe1 N3 172.97(12) . . ?
N4 Fe1 N5 87.45(12) . . ?
N4 Fe1 N6 91.52(12) . . ?
N5 Fe1 N3 97.91(11) . . ?
N5 Fe1 N6 80.51(12) . . ?
N6 Fe1 N3 84.91(11) . . ?
C1 N1 Fe1 173.3(3) . . ?
C2 N2 Fe1 127.8(2) . . ?
C2 N2 C6 117.7(3) . . ?
C6 N2 Fe1 114.3(2) . . ?
C7 N3 Fe1 114.1(2) . . ?
C7 N3 C13 118.8(3) . . ?
C13 N3 Fe1 126.4(2) . . ?
C22 N4 Fe1 172.9(3) . . ?
C23 N5 Fe1 127.0(2) . . ?
C27 N5 Fe1 114.6(2) . . ?
C27 N5 C23 118.3(3) . . ?
C28 N6 Fe1 115.6(2) . . ?
C28 N6 C34 119.5(3) . . ?
C34 N6 Fe1 124.6(2) . . ?
N1 C1 Se1 178.4(4) . . ?
N2 C2 C3 122.1(3) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 118.4(4) . . ?
C4 C5 C6 119.1(3) . . ?
N2 C6 C5 122.4(3) . . ?
N2 C6 C7 112.6(3) . . ?
C5 C6 C7 125.0(3) . . ?
N3 C7 C6 116.8(3) . . ?
C9 C8 C13 120.3(3) . . ?
C8 C9 C10 120.5(4) . . ?
C9 C10 C14 120.5(4) . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 C14 121.3(3) . . ?
C12 C11 C10 121.5(3) . . ?
C11 C12 C13 119.5(4) . . ?
C8 C13 N3 118.8(3) . . ?
C8 C13 C12 120.0(3) . . ?
C12 C13 N3 121.3(3) . . ?
C15 C14 C10 177.4(4) . . ?
C14 C15 C21 178.2(5) . . ?
C17 C16 C21 120.1(5) . . ?
C16 C17 C18 119.7(5) . . ?
C19 C18 C17 121.2(4) . . ?
C18 C19 C20 119.3(5) . . ?
C21 C20 C19 119.8(5) . . ?
C16 C21 C15 119.9(4) . . ?
C16 C21 C20 119.9(4) . . ?
C20 C21 C15 120.1(4) . . ?
N4 C22 Se2 179.5(3) . . ?
N5 C23 C24 122.3(4) . . ?
C23 C24 C25 119.3(4) . . ?
C26 C25 C24 118.7(4) . . ?
C25 C26 C27 118.8(4) . . ?
N5 C27 C26 122.4(4) . . ?
N5 C27 C28 113.6(3) . . ?
C26 C27 C28 124.0(4) . . ?
N6 C28 C27 115.6(3) . . ?
C30 C29 C34 120.4(3) . . ?
C29 C30 C31 120.2(4) . . ?
C30 C31 C35 118.1(4) . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 C35 123.1(3) . . ?
C31 C32 C33 121.1(3) . . ?
C34 C33 C32 119.3(4) . . ?
C29 C34 N6 118.7(3) . . ?
C33 C34 N6 121.0(3) . . ?
C33 C34 C29 120.1(3) . . ?
C36 C35 C31 176.5(4) . . ?
C35 C36 C42 176.4(4) . . ?
C38 C37 C42 119.5(4) . . ?
C39 C38 C37 120.3(4) . . ?
C40 C39 C38 120.2(4) . . ?
C39 C40 C41 120.3(4) . . ?
C40 C41 C42 120.2(4) . . ?
C37 C42 C36 119.4(4) . . ?
C41 C42 C36 121.1(4) . . ?
C41 C42 C37 119.5(4) . . ?

_olex2_submission_original_sample_id MMET40B
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.634
_oxdiff_exptl_absorpt_empirical_full_min 0.610
