# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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#######################################################################

data_jwl5
_database_code_depnum_ccdc_archive 'CCDC 1003295'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H50 Fe2 N2 O4 Se4'
_chemical_formula_weight         1170.46

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.224(6)
_cell_length_b                   5.9154(13)
_cell_length_c                   32.551(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.754(13)
_cell_angle_gamma                90
_cell_volume                     4621.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4196
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.29

_exptl_crystal_description       flake
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.825
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5977
_exptl_absorpt_correction_T_max  0.6362
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15559
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4050
_reflns_number_gt                3274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4050
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.71403(2) -0.80795(6) 0.16053(2) 0.03681(11) Uani 1 1 d . . . . .
N1 N -0.46180(9) -0.9682(4) 0.15272(7) 0.0444(6) Uani 1 1 d . . . . .
Se1 Se -0.57459(2) -0.66639(6) 0.19971(2) 0.05310(11) Uani 1 1 d . . . . .
O1 O -0.43618(9) -1.3576(4) -0.00482(7) 0.0639(6) Uani 1 1 d . . . . .
C1 C -0.63905(11) -0.8033(5) 0.15548(9) 0.0410(7) Uani 1 1 d . . . . .
Se2 Se -0.35814(2) -0.75869(5) 0.21879(2) 0.04215(10) Uani 1 1 d . . . . .
O2 O -0.41666(11) -1.5345(5) -0.05646(9) 0.0903(8) Uani 1 1 d . . . . .
C2 C -0.68046(12) -0.6900(5) 0.11829(10) 0.0471(8) Uani 1 1 d . . . . .
H2A H -0.6794 -0.5316 0.1099 0.057 Uiso 1 1 d R U . . .
C3 C -0.72292(13) -0.8465(6) 0.09573(10) 0.0550(8) Uani 1 1 d . . . . .
H3A H -0.7568 -0.8156 0.0689 0.066 Uiso 1 1 d R U . . .
C4 C -0.70884(13) -1.0541(6) 0.11829(10) 0.0536(8) Uani 1 1 d . . . . .
H4A H -0.7314 -1.1921 0.1101 0.064 Uiso 1 1 d R U . . .
C5 C -0.65690(12) -1.0309(5) 0.15506(10) 0.0443(7) Uani 1 1 d . . . . .
H5A H -0.6371 -1.1492 0.1767 0.053 Uiso 1 1 d R U . . .
C6 C -0.29450(11) -0.7492(5) 0.27455(9) 0.0385(7) Uani 1 1 d . . . . .
C7 C -0.25340(11) -0.9185(5) 0.29494(10) 0.0431(7) Uani 1 1 d . . . . .
H7A H -0.2542 -1.0738 0.2842 0.052 Uiso 1 1 d R U . . .
C8 C -0.21139(12) -0.8230(6) 0.33340(11) 0.0537(8) Uani 1 1 d . . . . .
H8A H -0.1778 -0.9005 0.3540 0.064 Uiso 1 1 d R U . . .
C9 C -0.22580(13) -0.5969(6) 0.33707(11) 0.0557(9) Uani 1 1 d . . . . .
H9A H -0.2040 -0.4889 0.3604 0.067 Uiso 1 1 d R U . . .
C10 C -0.27743(12) -0.5512(5) 0.30116(10) 0.0441(7) Uani 1 1 d . . . . .
H10A H -0.2978 -0.4076 0.2950 0.053 Uiso 1 1 d R U . . .
C11 C -0.52385(13) -0.7057(5) 0.16944(11) 0.0534(8) Uani 1 1 d . . . . .
H11A H -0.5437 -0.6723 0.1378 0.080 Uiso 1 1 calc R U . . .
H11B H -0.4933 -0.5992 0.1818 0.080 Uiso 1 1 calc R U . . .
C12 C -0.50090(12) -0.9408(5) 0.17471(10) 0.0492(8) Uani 1 1 d . . . . .
H12A H -0.4818 -0.9754 0.2064 0.074 Uiso 1 1 calc R U . . .
H12B H -0.5314 -1.0471 0.1618 0.074 Uiso 1 1 calc R U . . .
C13 C -0.37910(12) -1.0750(5) 0.22016(9) 0.0460(7) Uani 1 1 d . . . . .
H13A H -0.3463 -1.1703 0.2293 0.069 Uiso 1 1 calc R U . . .
H13B H -0.3958 -1.0940 0.2417 0.069 Uiso 1 1 calc R U . . .
C14 C -0.42024(12) -1.1424(5) 0.17393(10) 0.0486(7) Uani 1 1 d . . . . .
H14A H -0.4002 -1.1734 0.1552 0.073 Uiso 1 1 calc R U . . .
H14B H -0.4389 -1.2804 0.1762 0.073 Uiso 1 1 calc R U . . .
C15 C -0.49281(13) -1.0130(7) 0.10480(11) 0.0684(10) Uani 1 1 d . . . . .
H15A H -0.5218 -0.9001 0.0924 0.103 Uiso 1 1 calc R U . . .
H15B H -0.5107 -1.1595 0.1012 0.103 Uiso 1 1 calc R U . . .
C16 C -0.45624(12) -1.0102(6) 0.07841(10) 0.0542(8) Uani 1 1 d . . . . .
C17 C -0.46133(13) -1.1821(6) 0.04870(10) 0.0553(8) Uani 1 1 d . . . . .
H17A H -0.4867 -1.2986 0.0448 0.066 Uiso 1 1 calc R U . . .
C18 C -0.42827(13) -1.1798(5) 0.02460(10) 0.0506(8) Uani 1 1 d . . . . .
C19 C -0.40611(16) -1.3760(7) -0.03089(12) 0.0667(10) Uani 1 1 d . . . . .
C20 C -0.36476(15) -1.2044(7) -0.02486(12) 0.0673(10) Uani 1 1 d . . . . .
H20A H -0.3431 -1.2160 -0.0414 0.081 Uiso 1 1 calc R U . . .
C21 C -0.35580(13) -1.0303(6) 0.00300(10) 0.0572(9) Uani 1 1 d . . . . .
C22 C -0.38943(12) -1.0113(6) 0.02928(9) 0.0498(8) Uani 1 1 d . . . . .
C23 C -0.38569(14) -0.8371(6) 0.05921(11) 0.0597(9) Uani 1 1 d . . . . .
H23A H -0.3606 -0.7199 0.0630 0.072 Uiso 1 1 calc R U . . .
C24 C -0.41858(14) -0.8350(6) 0.08337(11) 0.0613(9) Uani 1 1 d . . . . .
H24A H -0.4156 -0.7165 0.1030 0.074 Uiso 1 1 calc R U . . .
C25 C -0.31102(15) -0.8598(7) 0.00817(13) 0.0839(12) Uani 1 1 d . . . . .
H25A H -0.2951 -0.8918 -0.0131 0.126 Uiso 1 1 calc R U . . .
H25B H -0.2825 -0.8681 0.0380 0.126 Uiso 1 1 calc R U . . .
H25C H -0.3269 -0.7108 0.0029 0.126 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.032(3) . ?
Fe1 C10 2.034(3) 2_455 ?
Fe1 C9 2.038(3) 2_455 ?
Fe1 C1 2.038(3) . ?
Fe1 C3 2.040(3) . ?
Fe1 C4 2.045(3) . ?
Fe1 C8 2.045(3) 2_455 ?
Fe1 C5 2.057(3) . ?
Fe1 C6 2.063(3) 2_455 ?
Fe1 C7 2.063(3) 2_455 ?
N1 C14 1.456(3) . ?
N1 C15 1.464(4) . ?
N1 C12 1.477(3) . ?
Se1 C1 1.904(3) . ?
Se1 C11 1.962(3) . ?
O1 C19 1.376(4) . ?
O1 C18 1.381(4) . ?
C1 C5 1.423(4) . ?
C1 C2 1.426(4) . ?
Se2 C6 1.909(3) . ?
Se2 C13 1.955(3) . ?
O2 C19 1.210(4) . ?
C2 C3 1.406(4) . ?
C2 H2A 0.9800 . ?
C3 C4 1.402(4) . ?
C3 H3A 0.9799 . ?
C4 C5 1.412(4) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9801 . ?
C6 C10 1.418(4) . ?
C6 C7 1.424(4) . ?
C6 Fe1 2.063(3) 2_455 ?
C7 C8 1.410(4) . ?
C7 Fe1 2.063(3) 2_455 ?
C7 H7A 0.9799 . ?
C8 C9 1.408(4) . ?
C8 Fe1 2.045(3) 2_455 ?
C8 H8A 0.9801 . ?
C9 C10 1.413(4) . ?
C9 Fe1 2.038(3) 2_455 ?
C9 H9A 0.9799 . ?
C10 Fe1 2.034(3) 2_455 ?
C10 H10A 0.9800 . ?
C11 C12 1.498(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.372(4) . ?
C16 C24 1.395(4) . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9300 . ?
C18 C22 1.389(4) . ?
C19 C20 1.440(5) . ?
C20 C21 1.329(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.460(4) . ?
C21 C25 1.505(5) . ?
C22 C23 1.394(4) . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C10 110.08(12) . 2_455 ?
C2 Fe1 C9 111.64(12) . 2_455 ?
C10 Fe1 C9 40.61(11) 2_455 2_455 ?
C2 Fe1 C1 41.03(11) . . ?
C10 Fe1 C1 112.80(11) 2_455 . ?
C9 Fe1 C1 141.42(13) 2_455 . ?
C2 Fe1 C3 40.41(12) . . ?
C10 Fe1 C3 136.27(13) 2_455 . ?
C9 Fe1 C3 109.90(13) 2_455 . ?
C1 Fe1 C3 68.29(12) . . ?
C2 Fe1 C4 67.98(12) . . ?
C10 Fe1 C4 176.14(13) 2_455 . ?
C9 Fe1 C4 136.42(13) 2_455 . ?
C1 Fe1 C4 68.14(12) . . ?
C3 Fe1 C4 40.16(12) . . ?
C2 Fe1 C8 140.55(12) . 2_455 ?
C10 Fe1 C8 68.13(12) 2_455 2_455 ?
C9 Fe1 C8 40.34(13) 2_455 2_455 ?
C1 Fe1 C8 178.08(13) . 2_455 ?
C3 Fe1 C8 112.31(13) . 2_455 ?
C4 Fe1 C8 111.05(13) . 2_455 ?
C2 Fe1 C5 68.42(11) . . ?
C10 Fe1 C5 142.73(12) 2_455 . ?
C9 Fe1 C5 176.63(13) 2_455 . ?
C1 Fe1 C5 40.68(11) . . ?
C3 Fe1 C5 67.83(12) . . ?
C4 Fe1 C5 40.27(11) . . ?
C8 Fe1 C5 137.62(12) 2_455 . ?
C2 Fe1 C6 137.54(12) . 2_455 ?
C10 Fe1 C6 40.49(11) 2_455 2_455 ?
C9 Fe1 C6 67.89(12) 2_455 2_455 ?
C1 Fe1 C6 111.74(11) . 2_455 ?
C3 Fe1 C6 176.71(13) . 2_455 ?
C4 Fe1 C6 143.10(12) . 2_455 ?
C8 Fe1 C6 67.77(12) 2_455 2_455 ?
C5 Fe1 C6 114.49(11) . 2_455 ?
C2 Fe1 C7 177.91(12) . 2_455 ?
C10 Fe1 C7 68.09(11) 2_455 2_455 ?
C9 Fe1 C7 67.74(12) 2_455 2_455 ?
C1 Fe1 C7 138.32(11) . 2_455 ?
C3 Fe1 C7 141.64(13) . 2_455 ?
C4 Fe1 C7 113.91(12) . 2_455 ?
C8 Fe1 C7 40.15(11) 2_455 2_455 ?
C5 Fe1 C7 112.32(12) . 2_455 ?
C6 Fe1 C7 40.39(11) 2_455 2_455 ?
C14 N1 C15 111.5(2) . . ?
C14 N1 C12 112.4(2) . . ?
C15 N1 C12 109.9(2) . . ?
C1 Se1 C11 98.34(13) . . ?
C19 O1 C18 121.6(3) . . ?
C5 C1 C2 107.5(3) . . ?
C5 C1 Se1 126.7(2) . . ?
C2 C1 Se1 125.6(2) . . ?
C5 C1 Fe1 70.36(15) . . ?
C2 C1 Fe1 69.23(15) . . ?
Se1 C1 Fe1 122.43(14) . . ?
C6 Se2 C13 98.78(12) . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe1 70.10(17) . . ?
C1 C2 Fe1 69.74(16) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.1 . . ?
Fe1 C2 H2A 125.9 . . ?
C4 C3 C2 108.5(3) . . ?
C4 C3 Fe1 70.11(17) . . ?
C2 C3 Fe1 69.49(17) . . ?
C4 C3 H3A 125.6 . . ?
C2 C3 H3A 125.9 . . ?
Fe1 C3 H3A 125.8 . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 Fe1 69.73(18) . . ?
C5 C4 Fe1 70.33(16) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.6 . . ?
Fe1 C4 H4A 125.5 . . ?
C4 C5 C1 107.5(3) . . ?
C4 C5 Fe1 69.40(16) . . ?
C1 C5 Fe1 68.96(15) . . ?
C4 C5 H5A 126.2 . . ?
C1 C5 H5A 126.2 . . ?
Fe1 C5 H5A 126.2 . . ?
C10 C6 C7 107.6(3) . . ?
C10 C6 Se2 123.0(2) . . ?
C7 C6 Se2 129.1(2) . . ?
C10 C6 Fe1 68.67(15) . 2_455 ?
C7 C6 Fe1 69.81(15) . 2_455 ?
Se2 C6 Fe1 131.43(13) . 2_455 ?
C8 C7 C6 107.8(3) . . ?
C8 C7 Fe1 69.26(17) . 2_455 ?
C6 C7 Fe1 69.80(15) . 2_455 ?
C8 C7 H7A 126.1 . . ?
C6 C7 H7A 126.1 . . ?
Fe1 C7 H7A 126.2 2_455 . ?
C9 C8 C7 108.4(3) . . ?
C9 C8 Fe1 69.55(16) . 2_455 ?
C7 C8 Fe1 70.59(16) . 2_455 ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.9 2_455 . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 70.11(17) . 2_455 ?
C10 C9 Fe1 69.54(15) . 2_455 ?
C8 C9 H9A 126.3 . . ?
C10 C9 H9A 125.5 . . ?
Fe1 C9 H9A 126.1 2_455 . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Fe1 69.84(17) . 2_455 ?
C6 C10 Fe1 70.84(15) . 2_455 ?
C9 C10 H10A 126.6 . . ?
C6 C10 H10A 125.4 . . ?
Fe1 C10 H10A 125.9 2_455 . ?
C12 C11 Se1 112.0(2) . . ?
C12 C11 H11A 109.2 . . ?
Se1 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
Se1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C11 111.8(2) . . ?
N1 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 Se2 108.94(19) . . ?
C14 C13 H13A 109.9 . . ?
Se2 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
Se2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N1 C14 C13 112.5(2) . . ?
N1 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C16 113.1(2) . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C24 119.7(3) . . ?
C17 C16 C15 119.0(3) . . ?
C24 C16 C15 121.3(3) . . ?
C16 C17 C18 119.1(3) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
O1 C18 C17 115.6(3) . . ?
O1 C18 C22 121.4(3) . . ?
C17 C18 C22 123.0(3) . . ?
O2 C19 O1 117.2(4) . . ?
O2 C19 C20 126.2(4) . . ?
O1 C19 C20 116.6(3) . . ?
C21 C20 C19 123.8(3) . . ?
C21 C20 H20A 118.1 . . ?
C19 C20 H20A 118.1 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C25 120.7(3) . . ?
C22 C21 C25 120.7(3) . . ?
C18 C22 C23 116.7(3) . . ?
C18 C22 C21 118.0(3) . . ?
C23 C22 C21 125.3(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C16 120.2(3) . . ?
C23 C24 H24A 119.9 . . ?
C16 C24 H24A 119.9 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.2(3) . . . . ?
Se1 C1 C2 C3 -175.7(2) . . . . ?
Fe1 C1 C2 C3 -60.0(2) . . . . ?
C5 C1 C2 Fe1 60.21(18) . . . . ?
Se1 C1 C2 Fe1 -115.7(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Fe1 C2 C3 C4 -59.5(2) . . . . ?
C1 C2 C3 Fe1 59.79(19) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
Fe1 C3 C4 C5 -59.8(2) . . . . ?
C2 C3 C4 Fe1 59.1(2) . . . . ?
C3 C4 C5 C1 0.8(3) . . . . ?
Fe1 C4 C5 C1 -58.59(19) . . . . ?
C3 C4 C5 Fe1 59.4(2) . . . . ?
C2 C1 C5 C4 -0.6(3) . . . . ?
Se1 C1 C5 C4 175.2(2) . . . . ?
Fe1 C1 C5 C4 58.87(19) . . . . ?
C2 C1 C5 Fe1 -59.50(18) . . . . ?
Se1 C1 C5 Fe1 116.4(2) . . . . ?
C10 C6 C7 C8 -0.6(3) . . . . ?
Se2 C6 C7 C8 173.4(2) . . . . ?
Fe1 C6 C7 C8 -59.03(19) 2_455 . . . ?
C10 C6 C7 Fe1 58.43(18) . . . 2_455 ?
Se2 C6 C7 Fe1 -127.6(2) . . . 2_455 ?
C6 C7 C8 C9 -0.1(3) . . . . ?
Fe1 C7 C8 C9 -59.5(2) 2_455 . . . ?
C6 C7 C8 Fe1 59.37(18) . . . 2_455 ?
C7 C8 C9 C10 0.8(3) . . . . ?
Fe1 C8 C9 C10 -59.34(19) 2_455 . . . ?
C7 C8 C9 Fe1 60.2(2) . . . 2_455 ?
C8 C9 C10 C6 -1.2(3) . . . . ?
Fe1 C9 C10 C6 -60.88(18) 2_455 . . . ?
C8 C9 C10 Fe1 59.7(2) . . . 2_455 ?
C7 C6 C10 C9 1.1(3) . . . . ?
Se2 C6 C10 C9 -173.35(18) . . . . ?
Fe1 C6 C10 C9 60.24(19) 2_455 . . . ?
C7 C6 C10 Fe1 -59.14(18) . . . 2_455 ?
Se2 C6 C10 Fe1 126.40(18) . . . 2_455 ?
C14 N1 C12 C11 152.2(2) . . . . ?
C15 N1 C12 C11 -83.0(3) . . . . ?
Se1 C11 C12 N1 -178.76(19) . . . . ?
C15 N1 C14 C13 166.8(2) . . . . ?
C12 N1 C14 C13 -69.3(3) . . . . ?
Se2 C13 C14 N1 -42.0(3) . . . . ?
C14 N1 C15 C16 -62.9(4) . . . . ?
C12 N1 C15 C16 171.8(3) . . . . ?
N1 C15 C16 C17 133.1(3) . . . . ?
N1 C15 C16 C24 -48.0(4) . . . . ?
C24 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C17 C18 179.8(3) . . . . ?
C19 O1 C18 C17 180.0(3) . . . . ?
C19 O1 C18 C22 -0.1(4) . . . . ?
C16 C17 C18 O1 -179.5(3) . . . . ?
C16 C17 C18 C22 0.6(5) . . . . ?
C18 O1 C19 O2 -178.4(3) . . . . ?
C18 O1 C19 C20 1.9(4) . . . . ?
O2 C19 C20 C21 178.3(4) . . . . ?
O1 C19 C20 C21 -2.0(5) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C19 C20 C21 C25 178.8(3) . . . . ?
O1 C18 C22 C23 178.6(3) . . . . ?
C17 C18 C22 C23 -1.5(5) . . . . ?
O1 C18 C22 C21 -1.6(4) . . . . ?
C17 C18 C22 C21 178.3(3) . . . . ?
C20 C21 C22 C18 1.5(4) . . . . ?
C25 C21 C22 C18 -177.0(3) . . . . ?
C20 C21 C22 C23 -178.8(3) . . . . ?
C25 C21 C22 C23 2.7(5) . . . . ?
C18 C22 C23 C24 0.9(5) . . . . ?
C21 C22 C23 C24 -178.8(3) . . . . ?
C22 C23 C24 C16 0.5(5) . . . . ?
C17 C16 C24 C23 -1.4(5) . . . . ?
C15 C16 C24 C23 179.7(3) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_qjc47
_database_code_depnum_ccdc_archive 'CCDC 1555712'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H20 Cl Eu0 N O6'
_chemical_formula_weight         345.77

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   7.6294(18)
_cell_length_b                   33.347(8)
_cell_length_c                   7.1324(17)
_cell_angle_alpha                90
_cell_angle_beta                 110.008(3)
_cell_angle_gamma                90
_cell_volume                     1705.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3098
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      23.80

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.253
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6004
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.221
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2735
_reflns_number_gt                2501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1594P)²+0.0078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2735
_refine_ls_number_parameters     212
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.7064(6) 1.56478(14) 0.4799(9) 0.0791(16) Uani 1 1 d . . . . .
O2 O 0.6164(5) 1.50214(12) 0.4470(7) 0.0608(11) Uani 1 1 d . . . . .
N1 N 0.4730(7) 1.33581(13) 0.2557(7) 0.0517(11) Uani 1 1 d . . . . .
H16A H 0.3582 1.3400 0.1417 0.062 Uiso 1 1 calc R U . . .
C1 C 0.3172(19) 1.2754(3) 0.341(2) 0.110(4) Uani 1 1 d . U . . .
H1A H 0.3136 1.2468 0.3258 0.165 Uiso 1 1 calc R U . . .
H1B H 0.2073 1.2869 0.2463 0.165 Uiso 1 1 calc R U . . .
H1C H 0.3220 1.2821 0.4740 0.165 Uiso 1 1 calc R U . . .
C2 C 0.6570(18) 1.3305(3) 0.023(2) 0.114(4) Uani 1 1 d . . . . .
H2A H 0.7562 1.3435 -0.0084 0.171 Uiso 1 1 calc R U . . .
H2B H 0.5435 1.3326 -0.0898 0.171 Uiso 1 1 calc R U . . .
H2C H 0.6875 1.3028 0.0520 0.171 Uiso 1 1 calc R U . . .
C3 C 0.4850(12) 1.29154(19) 0.3072(13) 0.078(2) Uani 1 1 d . . . . .
H3A H 0.5049 1.2766 0.1995 0.093 Uiso 1 1 calc R U . . .
H3B H 0.5927 1.2872 0.4265 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6323(10) 1.3501(2) 0.1969(11) 0.0688(16) Uani 1 1 d . . . . .
H4A H 0.6167 1.3786 0.1703 0.083 Uiso 1 1 calc R U . . .
H4B H 0.7462 1.3465 0.3101 0.083 Uiso 1 1 calc R U . . .
C5 C 0.4591(9) 1.36038(17) 0.4267(9) 0.0573(13) Uani 1 1 d . . . . .
H5A H 0.5790 1.3601 0.5335 0.069 Uiso 1 1 calc R U . . .
H5B H 0.3690 1.3479 0.4768 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0434(7) 1.5397(2) 0.1947(10) 0.0632(16) Uani 1 1 d . . . . .
H6A H 0.0383 1.5683 0.1806 0.095 Uiso 1 1 calc R U . . .
H6B H -0.0207 1.5317 0.2834 0.095 Uiso 1 1 calc R U . . .
H6C H -0.0152 1.5275 0.0665 0.095 Uiso 1 1 calc R U . . .
C7 C 0.5346(7) 1.43370(16) 0.4271(9) 0.0522(13) Uani 1 1 d . . . . .
H7A H 0.6600 1.4274 0.4885 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2177(7) 1.41318(16) 0.2816(8) 0.0510(12) Uani 1 1 d . . . . .
H8A H 0.1295 1.3928 0.2431 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3826(7) 1.55357(17) 0.3409(9) 0.0528(12) Uani 1 1 d . . . . .
H9A H 0.3520 1.5807 0.3294 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4018(8) 1.40371(16) 0.3728(8) 0.0509(12) Uani 1 1 d . . . . .
C11 C 0.5764(8) 1.54256(17) 0.4243(10) 0.0581(13) Uani 1 1 d . . . . .
C12 C 0.2906(6) 1.48393(16) 0.3021(7) 0.0448(11) Uani 1 1 d . . . . .
C13 C 0.1609(7) 1.45295(17) 0.2458(8) 0.0492(11) Uani 1 1 d . . . . .
H13A H 0.0351 1.4589 0.1836 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2430(7) 1.52647(15) 0.2784(7) 0.0459(11) Uani 1 1 d . . . . .
C15 C 0.4783(6) 1.47338(16) 0.3886(7) 0.0455(11) Uani 1 1 d . . . . .
Cl1 Cl 0.0745(2) 1.33019(4) 0.7461(2) 0.0651(5) Uani 1 1 d . . . . .
O3 O 0.1338(15) 1.3527(3) 0.9171(14) 0.154(4) Uani 1 1 d . . . . .
O4 O 0.110(2) 1.3527(3) 0.599(2) 0.185(5) Uani 1 1 d . U . . .
O5 O -0.1082(12) 1.3178(4) 0.6943(17) 0.156(4) Uani 1 1 d . . . . .
O6 O 0.1861(15) 1.2932(3) 0.7730(17) 0.142(3) 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
O1 C11 1.192(7) . ?
O2 C11 1.379(7) . ?
O2 C15 1.380(6) . ?
N1 C4 1.493(9) . ?
N1 C5 1.503(8) . ?
N1 C3 1.516(8) . ?
N1 H16A 0.9800 . ?
C1 C3 1.484(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.473(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.520(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C14 1.499(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C10 1.381(8) . ?
C7 C15 1.389(7) . ?
C7 H7A 0.9300 . ?
C8 C10 1.368(8) . ?
C8 C13 1.392(8) . ?
C8 H8A 0.9300 . ?
C9 C14 1.351(7) . ?
C9 C11 1.440(8) . ?
C9 H9A 0.9300 . ?
C12 C13 1.392(7) . ?
C12 C15 1.397(7) . ?
C12 C14 1.460(7) . ?
C13 H13A 0.9300 . ?
Cl1 O3 1.371(8) . ?
Cl1 O5 1.377(8) . ?
Cl1 O4 1.390(9) . ?
Cl1 O6 1.473(9) . ?

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
C11 O2 C15 121.9(4) . . ?
C4 N1 C5 110.1(5) . . ?
C4 N1 C3 113.0(5) . . ?
C5 N1 C3 110.5(5) . . ?
C4 N1 H16A 107.7 . . ?
C5 N1 H16A 107.7 . . ?
C3 N1 H16A 107.7 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 N1 114.1(6) . . ?
C1 C3 H3A 108.7 . . ?
N1 C3 H3A 108.7 . . ?
C1 C3 H3B 108.7 . . ?
N1 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C2 C4 N1 116.6(7) . . ?
C2 C4 H4A 108.1 . . ?
N1 C4 H4A 108.1 . . ?
C2 C4 H4B 108.1 . . ?
N1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
N1 C5 C10 114.0(4) . . ?
N1 C5 H5A 108.7 . . ?
C10 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
C10 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C14 C6 H6A 109.5 . . ?
C14 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C14 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C7 C15 119.2(5) . . ?
C10 C7 H7A 120.4 . . ?
C15 C7 H7A 120.4 . . ?
C10 C8 C13 120.8(5) . . ?
C10 C8 H8A 119.6 . . ?
C13 C8 H8A 119.6 . . ?
C14 C9 C11 123.2(5) . . ?
C14 C9 H9A 118.4 . . ?
C11 C9 H9A 118.4 . . ?
C8 C10 C7 120.1(5) . . ?
C8 C10 C5 119.9(5) . . ?
C7 C10 C5 119.8(5) . . ?
O1 C11 O2 116.3(5) . . ?
O1 C11 C9 126.8(5) . . ?
O2 C11 C9 116.9(5) . . ?
C13 C12 C15 117.4(5) . . ?
C13 C12 C14 124.3(5) . . ?
C15 C12 C14 118.2(5) . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13A 119.7 . . ?
C8 C13 H13A 119.7 . . ?
C9 C14 C12 118.4(4) . . ?
C9 C14 C6 120.9(5) . . ?
C12 C14 C6 120.7(5) . . ?
O2 C15 C7 116.8(4) . . ?
O2 C15 C12 121.3(5) . . ?
C7 C15 C12 121.9(5) . . ?
O3 Cl1 O5 113.5(8) . . ?
O3 Cl1 O4 106.6(9) . . ?
O5 Cl1 O4 113.5(8) . . ?
O3 Cl1 O6 110.0(6) . . ?
O5 Cl1 O6 105.8(8) . . ?
O4 Cl1 O6 107.4(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
C4 N1 C3 C1 -172.7(8) . . . . ?
C5 N1 C3 C1 63.4(10) . . . . ?
C5 N1 C4 C2 -176.3(8) . . . . ?
C3 N1 C4 C2 59.6(10) . . . . ?
C4 N1 C5 C10 67.9(7) . . . . ?
C3 N1 C5 C10 -166.6(6) . . . . ?
C13 C8 C10 C7 -1.3(8) . . . . ?
C13 C8 C10 C5 174.8(5) . . . . ?
C15 C7 C10 C8 0.3(9) . . . . ?
C15 C7 C10 C5 -175.7(5) . . . . ?
N1 C5 C10 C8 81.5(7) . . . . ?
N1 C5 C10 C7 -102.5(6) . . . . ?
C15 O2 C11 O1 180.0(6) . . . . ?
C15 O2 C11 C9 1.4(9) . . . . ?
C14 C9 C11 O1 179.0(7) . . . . ?
C14 C9 C11 O2 -2.7(9) . . . . ?
C15 C12 C13 C8 2.2(8) . . . . ?
C14 C12 C13 C8 -177.2(5) . . . . ?
C10 C8 C13 C12 0.0(8) . . . . ?
C11 C9 C14 C12 1.9(9) . . . . ?
C11 C9 C14 C6 179.3(6) . . . . ?
C13 C12 C14 C9 179.5(5) . . . . ?
C15 C12 C14 C9 0.1(7) . . . . ?
C13 C12 C14 C6 2.1(8) . . . . ?
C15 C12 C14 C6 -177.3(5) . . . . ?
C11 O2 C15 C7 -177.2(6) . . . . ?
C11 O2 C15 C12 0.5(8) . . . . ?
C10 C7 C15 O2 179.6(5) . . . . ?
C10 C7 C15 C12 2.0(9) . . . . ?
C13 C12 C15 O2 179.3(5) . . . . ?
C14 C12 C15 O2 -1.2(7) . . . . ?
C13 C12 C15 C7 -3.2(8) . . . . ?
C14 C12 C15 C7 176.2(5) . . . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_QJC19
_database_code_depnum_ccdc_archive 'CCDC 1527218'
_audit_update_record             
;
2017-01-13 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 Cl Eu0 Fe N2 O6 Se2'
_chemical_formula_weight         725.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
O O 0.0106 0.0060 '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'

_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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.880(4)
_cell_length_b                   11.998(5)
_cell_length_c                   21.837(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2850.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2663
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      17.54

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.220
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_T_max  0.6796
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20156
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5027
_reflns_number_gt                3618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5027
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.39454(13) 0.35969(11) 1.44624(5) 0.0540(4) Uani 1 1 d . . . . .
N1 N 1.3151(6) 0.4286(5) 1.2241(3) 0.0399(16) Uani 1 1 d . . . . .
Se1 Se 1.41054(8) 0.58311(7) 1.33309(4) 0.0532(3) Uani 1 1 d . . . . .
O1 O 1.6183(5) 0.3208(5) 1.0136(3) 0.0614(17) Uani 1 1 d . . . . .
C1 C 1.3628(8) 0.5194(7) 1.4090(4) 0.052(2) Uani 1 1 d . . . . .
Cl1 Cl 1.0246(2) 0.7211(2) 1.17057(13) 0.0746(7) Uani 1 1 d . . . . .
Se2 Se 1.48286(8) 0.26285(7) 1.29861(4) 0.0501(3) Uani 1 1 d . . . . .
O2 O 1.7254(6) 0.2328(7) 0.9431(3) 0.082(2) Uani 1 1 d . . . . .
C2 C 1.4417(10) 0.5233(8) 1.4617(5) 0.072(3) Uani 1 1 d . . . . .
H2A H 1.5253 0.5535 1.4630 0.086 Uiso 1 1 calc R U . . .
N2 N 1.2902(18) 1.007(2) 1.1251(18) 0.46(3) Uani 1 1 d . . . . .
C3 C 1.3764(11) 0.4794(8) 1.5112(5) 0.072(3) Uani 1 1 d . . . . .
H3A H 1.4071 0.4742 1.5533 0.086 Uiso 1 1 calc R U . . .
O3 O 0.9656(14) 0.6221(9) 1.1636(10) 0.293(10) Uani 1 1 d . . . . .
C4 C 1.2626(10) 0.4447(8) 1.4919(5) 0.067(3) Uani 1 1 d . . . . .
H4A H 1.1985 0.4119 1.5178 0.080 Uiso 1 1 calc R U . . .
O4 O 1.0191(12) 0.7422(13) 1.2289(4) 0.244(9) Uani 1 1 d . . . . .
C5 C 1.2518(9) 0.4691(7) 1.4283(4) 0.050(2) Uani 1 1 d . . . . .
H5A H 1.1800 0.4540 1.4025 0.060 Uiso 1 1 calc R U . . .
O5 O 0.9558(7) 0.7989(7) 1.1364(3) 0.110(3) Uani 1 1 d . . . . .
C6 C 1.4598(9) 0.2418(8) 1.3830(4) 0.060(2) Uani 1 1 d . . . . .
O6 O 1.1363(8) 0.7005(11) 1.1470(5) 0.178(5) Uani 1 1 d . . . . .
C7 C 1.5502(9) 0.2698(10) 1.4272(4) 0.080(3) Uani 1 1 d . . . . .
H7A H 1.6316 0.3009 1.4185 0.096 Uiso 1 1 calc R U . . .
C8 C 1.5044(13) 0.2423(12) 1.4852(5) 0.105(4) Uani 1 1 d . . . . .
H8A H 1.5491 0.2509 1.5239 0.126 Uiso 1 1 calc R U . . .
C9 C 1.3848(15) 0.1994(9) 1.4792(5) 0.091(4) Uani 1 1 d . . . . .
H9A H 1.3317 0.1725 1.5123 0.110 Uiso 1 1 calc R U . . .
C10 C 1.3571(10) 0.1989(7) 1.4151(5) 0.066(3) Uani 1 1 d . . . . .
H10A H 1.2798 0.1739 1.3967 0.079 Uiso 1 1 calc R U . . .
C11 C 1.3144(7) 0.2417(7) 1.2712(4) 0.054(2) Uani 1 1 d . . . . .
H11A H 1.3000 0.1633 1.2632 0.081 Uiso 1 1 calc R U . . .
H11B H 1.2582 0.2652 1.3031 0.081 Uiso 1 1 calc R U . . .
C12 C 1.2903(8) 0.3069(6) 1.2147(4) 0.048(2) Uani 1 1 d . . . . .
H12A H 1.2053 0.2968 1.2025 0.073 Uiso 1 1 calc R U . . .
H12B H 1.3421 0.2792 1.1819 0.073 Uiso 1 1 calc R U . . .
C13 C 1.2131(8) 0.4835(7) 1.2585(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 1.1824 0.4325 1.2894 0.077 Uiso 1 1 calc R U . . .
H13B H 1.1462 0.4994 1.2304 0.077 Uiso 1 1 calc R U . . .
C14 C 1.2531(7) 0.5914(7) 1.2894(4) 0.056(2) Uani 1 1 d . . . . .
H14A H 1.1898 0.6136 1.3182 0.083 Uiso 1 1 calc R U . . .
H14B H 1.2589 0.6492 1.2585 0.083 Uiso 1 1 calc R U . . .
C15 C 1.3473(7) 0.4866(7) 1.1655(4) 0.044(2) Uani 1 1 d . . . . .
H15A H 1.3465 0.5667 1.1716 0.066 Uiso 1 1 calc R U . . .
H15B H 1.2874 0.4683 1.1341 0.066 Uiso 1 1 calc R U . . .
C16 C 1.4739(8) 0.4492(6) 1.1456(4) 0.044(2) Uani 1 1 d . . . . .
C17 C 1.4923(8) 0.4057(7) 1.0873(3) 0.047(2) Uani 1 1 d . . . . .
H17A H 1.4278 0.4017 1.0594 0.056 Uiso 1 1 calc R U . . .
C18 C 1.6088(8) 0.3682(7) 1.0714(3) 0.045(2) Uani 1 1 d . . . . .
C19 C 1.7297(8) 0.2762(8) 0.9930(5) 0.061(3) Uani 1 1 d . . . . .
C20 C 1.8331(8) 0.2878(8) 1.0334(4) 0.056(3) Uani 1 1 d . . . . .
H20A H 1.9083 0.2591 1.0206 0.067 Uiso 1 1 calc R U . . .
C21 C 1.8281(7) 0.3374(7) 1.0883(4) 0.044(2) Uani 1 1 d . . . . .
C22 C 1.7100(7) 0.3778(7) 1.1096(4) 0.045(2) Uani 1 1 d . . . . .
C23 C 1.6893(7) 0.4273(7) 1.1665(4) 0.050(2) Uani 1 1 d . . . . .
H23A H 1.7553 0.4382 1.1929 0.060 Uiso 1 1 calc R U . . .
C24 C 1.5744(7) 0.4599(6) 1.1843(4) 0.043(2) Uani 1 1 d . . . . .
H24A H 1.5633 0.4898 1.2232 0.051 Uiso 1 1 calc R U . . .
C25 C 1.9386(7) 0.3471(8) 1.1282(4) 0.059(2) Uani 1 1 d . . . . .
H25A H 1.9168 0.3849 1.1654 0.071 Uiso 1 1 calc R U . . .
H25B H 1.9690 0.2740 1.1377 0.071 Uiso 1 1 calc R U . . .
H25C H 2.0011 0.3886 1.1072 0.071 Uiso 1 1 calc R U . . .
C26 C 1.0890(16) 1.0504(12) 1.1453(8) 0.164(7) Uani 1 1 d . . . . .
H26A H 1.0390 1.0267 1.1115 0.197 Uiso 1 1 calc R U . . .
H26B H 1.0832 1.1298 1.1497 0.197 Uiso 1 1 calc R U . . .
H26C H 1.0607 1.0150 1.1822 0.197 Uiso 1 1 calc R U . . .
C27 C 1.2012(14) 1.0230(13) 1.1354(11) 0.174(9) 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
Fe1 C4 2.024(9) . ?
Fe1 C3 2.028(9) . ?
Fe1 C8 2.035(11) . ?
Fe1 C7 2.051(9) . ?
Fe1 C9 2.056(11) . ?
Fe1 C2 2.056(10) . ?
Fe1 C5 2.071(9) . ?
Fe1 C10 2.086(9) . ?
Fe1 C6 2.100(9) . ?
Fe1 C1 2.110(9) . ?
N1 C13 1.493(10) . ?
N1 C15 1.498(10) . ?
N1 C12 1.498(9) . ?
Se1 C1 1.898(9) . ?
Se1 C14 1.963(8) . ?
O1 C18 1.390(9) . ?
O1 C19 1.399(10) . ?
C1 C5 1.415(12) . ?
C1 C2 1.436(12) . ?
Cl1 O4 1.300(9) . ?
Cl1 O6 1.341(8) . ?
Cl1 O3 1.359(12) . ?
Cl1 O5 1.411(7) . ?
Se2 C6 1.878(9) . ?
Se2 C11 1.945(8) . ?
O2 C19 1.208(10) . ?
C2 C3 1.396(13) . ?
C2 H2A 0.9800 . ?
N2 C27 1.01(2) . ?
C3 C4 1.372(13) . ?
C3 H3A 0.9800 . ?
C4 C5 1.424(12) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C10 1.416(12) . ?
C6 C7 1.417(12) . ?
C7 C8 1.402(14) . ?
C7 H7A 0.9800 . ?
C8 C9 1.406(18) . ?
C8 H8A 0.9800 . ?
C9 C10 1.430(14) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.483(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.523(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.513(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C24 1.388(10) . ?
C16 C17 1.391(10) . ?
C17 C18 1.388(11) . ?
C17 H17A 0.9300 . ?
C18 C22 1.385(11) . ?
C19 C20 1.437(12) . ?
C20 C21 1.339(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.451(11) . ?
C21 C25 1.489(10) . ?
C22 C23 1.395(11) . ?
C23 C24 1.367(10) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.283(17) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Fe1 C3 39.6(4) . . ?
C4 Fe1 C8 124.0(4) . . ?
C3 Fe1 C8 104.8(5) . . ?
C4 Fe1 C7 162.0(4) . . ?
C3 Fe1 C7 126.5(5) . . ?
C8 Fe1 C7 40.2(4) . . ?
C4 Fe1 C9 105.2(5) . . ?
C3 Fe1 C9 114.4(4) . . ?
C8 Fe1 C9 40.2(5) . . ?
C7 Fe1 C9 67.8(5) . . ?
C4 Fe1 C2 67.3(4) . . ?
C3 Fe1 C2 40.0(4) . . ?
C8 Fe1 C2 116.5(5) . . ?
C7 Fe1 C2 109.2(5) . . ?
C9 Fe1 C2 148.0(5) . . ?
C4 Fe1 C5 40.7(3) . . ?
C3 Fe1 C5 67.1(4) . . ?
C8 Fe1 C5 163.5(5) . . ?
C7 Fe1 C5 156.1(4) . . ?
C9 Fe1 C5 128.3(5) . . ?
C2 Fe1 C5 67.2(4) . . ?
C4 Fe1 C10 119.2(4) . . ?
C3 Fe1 C10 149.8(4) . . ?
C8 Fe1 C10 67.1(5) . . ?
C7 Fe1 C10 67.0(5) . . ?
C9 Fe1 C10 40.4(4) . . ?
C2 Fe1 C10 170.1(4) . . ?
C5 Fe1 C10 112.2(4) . . ?
C4 Fe1 C6 154.6(4) . . ?
C3 Fe1 C6 165.8(4) . . ?
C8 Fe1 C6 67.1(4) . . ?
C7 Fe1 C6 39.9(3) . . ?
C9 Fe1 C6 67.5(4) . . ?
C2 Fe1 C6 131.8(4) . . ?
C5 Fe1 C6 123.8(3) . . ?
C10 Fe1 C6 39.5(3) . . ?
C4 Fe1 C1 67.4(4) . . ?
C3 Fe1 C1 67.1(4) . . ?
C8 Fe1 C1 152.4(5) . . ?
C7 Fe1 C1 122.3(4) . . ?
C9 Fe1 C1 167.4(5) . . ?
C2 Fe1 C1 40.3(3) . . ?
C5 Fe1 C1 39.5(3) . . ?
C10 Fe1 C1 133.0(4) . . ?
C6 Fe1 C1 114.4(3) . . ?
C13 N1 C15 113.4(6) . . ?
C13 N1 C12 111.4(6) . . ?
C15 N1 C12 112.2(6) . . ?
C1 Se1 C14 101.9(4) . . ?
C18 O1 C19 120.9(7) . . ?
C5 C1 C2 106.6(8) . . ?
C5 C1 Se1 131.7(7) . . ?
C2 C1 Se1 121.6(7) . . ?
C5 C1 Fe1 68.8(5) . . ?
C2 C1 Fe1 67.8(5) . . ?
Se1 C1 Fe1 131.1(4) . . ?
O4 Cl1 O6 116.9(7) . . ?
O4 Cl1 O3 105.0(11) . . ?
O6 Cl1 O3 103.0(9) . . ?
O4 Cl1 O5 111.4(7) . . ?
O6 Cl1 O5 113.5(6) . . ?
O3 Cl1 O5 105.6(9) . . ?
C6 Se2 C11 99.1(4) . . ?
C3 C2 C1 107.7(9) . . ?
C3 C2 Fe1 69.0(6) . . ?
C1 C2 Fe1 71.9(5) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.1 . . ?
Fe1 C2 H2A 126.1 . . ?
C4 C3 C2 109.6(10) . . ?
C4 C3 Fe1 70.0(6) . . ?
C2 C3 Fe1 71.1(6) . . ?
C4 C3 H3A 125.2 . . ?
C2 C3 H3A 125.2 . . ?
Fe1 C3 H3A 125.2 . . ?
C3 C4 C5 108.1(9) . . ?
C3 C4 Fe1 70.4(6) . . ?
C5 C4 Fe1 71.5(5) . . ?
C3 C4 H4A 125.9 . . ?
C5 C4 H4A 125.9 . . ?
Fe1 C4 H4A 125.9 . . ?
C1 C5 C4 107.9(9) . . ?
C1 C5 Fe1 71.7(5) . . ?
C4 C5 Fe1 67.9(5) . . ?
C1 C5 H5A 126.0 . . ?
C4 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C10 C6 C7 107.3(8) . . ?
C10 C6 Se2 129.9(8) . . ?
C7 C6 Se2 122.9(8) . . ?
C10 C6 Fe1 69.7(5) . . ?
C7 C6 Fe1 68.2(5) . . ?
Se2 C6 Fe1 126.9(5) . . ?
C8 C7 C6 108.2(10) . . ?
C8 C7 Fe1 69.3(6) . . ?
C6 C7 Fe1 71.9(5) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
Fe1 C7 H7A 125.9 . . ?
C7 C8 C9 109.2(11) . . ?
C7 C8 Fe1 70.5(6) . . ?
C9 C8 Fe1 70.7(6) . . ?
C7 C8 H8A 125.4 . . ?
C9 C8 H8A 125.4 . . ?
Fe1 C8 H8A 125.4 . . ?
C8 C9 C10 106.8(11) . . ?
C8 C9 Fe1 69.1(7) . . ?
C10 C9 Fe1 70.9(6) . . ?
C8 C9 H9A 126.6 . . ?
C10 C9 H9A 126.6 . . ?
Fe1 C9 H9A 126.6 . . ?
C6 C10 C9 108.5(11) . . ?
C6 C10 Fe1 70.8(5) . . ?
C9 C10 Fe1 68.7(6) . . ?
C6 C10 H10A 125.8 . . ?
C9 C10 H10A 125.8 . . ?
Fe1 C10 H10A 125.8 . . ?
C12 C11 Se2 110.7(6) . . ?
C12 C11 H11A 109.5 . . ?
Se2 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
Se2 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 N1 111.6(7) . . ?
C11 C12 H12A 109.3 . . ?
N1 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
N1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C14 112.6(7) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 Se1 115.0(6) . . ?
C13 C14 H14A 108.5 . . ?
Se1 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
Se1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N1 C15 C16 108.7(6) . . ?
N1 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C24 C16 C17 118.6(8) . . ?
C24 C16 C15 121.0(7) . . ?
C17 C16 C15 120.4(7) . . ?
C18 C17 C16 118.7(8) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C22 C18 C17 123.3(7) . . ?
C22 C18 O1 121.5(8) . . ?
C17 C18 O1 115.3(7) . . ?
O2 C19 O1 114.9(8) . . ?
O2 C19 C20 128.7(9) . . ?
O1 C19 C20 116.4(8) . . ?
C21 C20 C19 124.1(8) . . ?
C21 C20 H20A 117.9 . . ?
C19 C20 H20A 117.9 . . ?
C20 C21 C22 118.2(8) . . ?
C20 C21 C25 121.7(8) . . ?
C22 C21 C25 120.1(8) . . ?
C18 C22 C23 116.3(7) . . ?
C18 C22 C21 118.9(8) . . ?
C23 C22 C21 124.8(8) . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C16 121.4(7) . . ?
C23 C24 H24A 119.3 . . ?
C16 C24 H24A 119.3 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C26 175(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
C14 Se1 C1 C5 11.3(9) . . . . ?
C14 Se1 C1 C2 -163.9(7) . . . . ?
C14 Se1 C1 Fe1 109.0(6) . . . . ?
C5 C1 C2 C3 -1.8(11) . . . . ?
Se1 C1 C2 C3 174.4(7) . . . . ?
Fe1 C1 C2 C3 -59.9(7) . . . . ?
C5 C1 C2 Fe1 58.1(6) . . . . ?
Se1 C1 C2 Fe1 -125.7(6) . . . . ?
C1 C2 C3 C4 2.1(12) . . . . ?
Fe1 C2 C3 C4 -59.6(7) . . . . ?
C1 C2 C3 Fe1 61.8(7) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
Fe1 C3 C4 C5 -61.8(6) . . . . ?
C2 C3 C4 Fe1 60.3(7) . . . . ?
C2 C1 C5 C4 0.9(10) . . . . ?
Se1 C1 C5 C4 -174.8(7) . . . . ?
Fe1 C1 C5 C4 58.4(6) . . . . ?
C2 C1 C5 Fe1 -57.5(6) . . . . ?
Se1 C1 C5 Fe1 126.8(8) . . . . ?
C3 C4 C5 C1 0.4(10) . . . . ?
Fe1 C4 C5 C1 -60.8(6) . . . . ?
C3 C4 C5 Fe1 61.2(7) . . . . ?
C11 Se2 C6 C10 12.4(9) . . . . ?
C11 Se2 C6 C7 -167.0(8) . . . . ?
C11 Se2 C6 Fe1 -81.0(6) . . . . ?
C10 C6 C7 C8 1.2(12) . . . . ?
Se2 C6 C7 C8 -179.2(8) . . . . ?
Fe1 C6 C7 C8 60.1(8) . . . . ?
C10 C6 C7 Fe1 -58.9(7) . . . . ?
Se2 C6 C7 Fe1 120.7(7) . . . . ?
C6 C7 C8 C9 -1.4(14) . . . . ?
Fe1 C7 C8 C9 60.4(8) . . . . ?
C6 C7 C8 Fe1 -61.7(8) . . . . ?
C7 C8 C9 C10 1.0(13) . . . . ?
Fe1 C8 C9 C10 61.2(7) . . . . ?
C7 C8 C9 Fe1 -60.3(9) . . . . ?
C7 C6 C10 C9 -0.6(11) . . . . ?
Se2 C6 C10 C9 179.9(7) . . . . ?
Fe1 C6 C10 C9 -58.5(6) . . . . ?
C7 C6 C10 Fe1 57.9(7) . . . . ?
Se2 C6 C10 Fe1 -121.6(8) . . . . ?
C8 C9 C10 C6 -0.2(12) . . . . ?
Fe1 C9 C10 C6 59.8(7) . . . . ?
C8 C9 C10 Fe1 -60.0(8) . . . . ?
Se2 C11 C12 N1 -57.4(8) . . . . ?
C13 N1 C12 C11 -77.4(8) . . . . ?
C15 N1 C12 C11 154.1(7) . . . . ?
C15 N1 C13 C14 -73.8(8) . . . . ?
C12 N1 C13 C14 158.5(7) . . . . ?
N1 C13 C14 Se1 -45.3(9) . . . . ?
C13 N1 C15 C16 161.6(6) . . . . ?
C12 N1 C15 C16 -71.0(8) . . . . ?
N1 C15 C16 C24 -55.6(9) . . . . ?
N1 C15 C16 C17 125.8(8) . . . . ?
C24 C16 C17 C18 3.9(11) . . . . ?
C15 C16 C17 C18 -177.5(7) . . . . ?
C16 C17 C18 C22 -3.8(12) . . . . ?
C16 C17 C18 O1 176.9(7) . . . . ?
C19 O1 C18 C22 3.0(12) . . . . ?
C19 O1 C18 C17 -177.7(8) . . . . ?
C18 O1 C19 O2 176.8(8) . . . . ?
C18 O1 C19 C20 -3.2(12) . . . . ?
O2 C19 C20 C21 -179.7(10) . . . . ?
O1 C19 C20 C21 0.3(14) . . . . ?
C19 C20 C21 C22 2.7(14) . . . . ?
C19 C20 C21 C25 -179.9(8) . . . . ?
C17 C18 C22 C23 0.5(12) . . . . ?
O1 C18 C22 C23 179.8(7) . . . . ?
C17 C18 C22 C21 -179.1(8) . . . . ?
O1 C18 C22 C21 0.1(12) . . . . ?
C20 C21 C22 C18 -2.9(12) . . . . ?
C25 C21 C22 C18 179.7(8) . . . . ?
C20 C21 C22 C23 177.5(8) . . . . ?
C25 C21 C22 C23 0.1(13) . . . . ?
C18 C22 C23 C24 2.7(12) . . . . ?
C21 C22 C23 C24 -177.7(8) . . . . ?
C22 C23 C24 C16 -2.6(13) . . . . ?
C17 C16 C24 C23 -0.8(12) . . . . ?
C15 C16 C24 C23 -179.4(8) . . . . ?

_refine_diff_density_max         0.479
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_CAI-N2-1
_database_code_depnum_ccdc_archive 'CCDC 1028668'
_audit_update_record             
;
2017-09-09 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 Fe N O2 Se2'
_chemical_formula_weight         585.23

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9526(10)
_cell_length_b                   10.2338(11)
_cell_length_c                   24.890(3)
_cell_angle_alpha                91.298(2)
_cell_angle_beta                 94.727(2)
_cell_angle_gamma                93.742(2)
_cell_volume                     2266.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.98

_exptl_crystal_description       flake
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.899
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_T_max  0.6311
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16504
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.821
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_full        25.003
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7892
_reflns_number_gt                5925
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7892
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 1.39008(8) 0.33595(8) 0.24152(3) 0.0533(2) Uani 1 1 d . . . . .
Fe1 Fe 1.14753(9) 0.31712(8) 0.11472(3) 0.0333(2) Uani 1 1 d . . . . .
O1 O 0.8116(6) 0.8166(5) 0.47141(18) 0.0526(12) Uani 1 1 d . . . . .
C1 C 1.2951(6) 0.2609(6) 0.1763(2) 0.0354(13) Uani 1 1 d . . . . .
N1 N 1.0055(6) 0.5076(5) 0.2891(2) 0.0397(12) Uani 1 1 d . . . . .
Fe2 Fe 0.66397(10) 0.82264(9) 0.07727(4) 0.0376(2) Uani 1 1 d . . . . .
N2 N 0.5446(6) 0.9473(5) 0.2730(2) 0.0427(13) Uani 1 1 d . . . . .
Se2 Se 0.78957(7) 0.35612(7) 0.16583(3) 0.0481(2) Uani 1 1 d . . . . .
C2 C 1.1662(7) 0.1695(6) 0.1688(3) 0.0409(15) Uani 1 1 d . . . . .
H2A H 1.0961 0.1478 0.1960 0.049 Uiso 1 1 calc R U . . .
O2 O 0.7021(8) 0.9331(6) 0.5305(2) 0.0820(19) Uani 1 1 d . . . . .
Se3 Se 0.84303(8) 0.86705(6) 0.21329(3) 0.0423(2) Uani 1 1 d . . . . .
O3 O 0.3185(6) 0.6902(5) 0.4648(2) 0.0612(14) Uani 1 1 d . . . . .
C3 C 1.1552(7) 0.1176(6) 0.1149(3) 0.0450(16) Uani 1 1 d . . . . .
H3A H 1.0781 0.0530 0.0986 0.054 Uiso 1 1 calc R U . . .
Se4 Se 0.43912(8) 0.71477(7) 0.18327(3) 0.0498(2) Uani 1 1 d . . . . .
O4 O 0.2030(8) 0.5860(7) 0.5254(3) 0.096(2) Uani 1 1 d . . . . .
C4 C 1.2792(8) 0.1759(6) 0.0896(3) 0.0427(15) Uani 1 1 d . . . . .
H4A H 1.3015 0.1589 0.0523 0.051 Uiso 1 1 calc R U . . .
C5 C 1.3636(7) 0.2620(6) 0.1268(3) 0.0386(14) Uani 1 1 d . . . . .
H5A H 1.4541 0.3156 0.1195 0.046 Uiso 1 1 calc R U . . .
C6 C 0.9470(7) 0.4020(6) 0.1217(3) 0.0415(16) Uani 1 1 d . . . . .
C7 C 1.0693(7) 0.4976(6) 0.1320(3) 0.0439(16) Uani 1 1 d . . . . .
H7A H 1.0938 0.5509 0.1651 0.053 Uiso 1 1 calc R U . . .
C8 C 1.1494(8) 0.5016(7) 0.0842(3) 0.0495(18) Uani 1 1 d . . . . .
H8A H 1.2396 0.5583 0.0794 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0795(8) 0.4092(7) 0.0460(3) 0.0524(18) Uani 1 1 d . . . . .
H9A H 1.1107 0.3916 0.0098 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9537(7) 0.3483(6) 0.0687(3) 0.0426(16) Uani 1 1 d . . . . .
H10A H 0.8834 0.2800 0.0510 0.051 Uiso 1 1 calc R U . . .
C11 C 1.2516(7) 0.4633(6) 0.2621(3) 0.0410(15) Uani 1 1 d . . . . .
H11A H 1.2937 0.5088 0.2950 0.061 Uiso 1 1 calc R U . . .
H11B H 1.2430 0.5276 0.2341 0.061 Uiso 1 1 calc R U . . .
C12 C 1.0963(7) 0.4051(6) 0.2708(3) 0.0386(14) Uani 1 1 d . . . . .
H12A H 1.0494 0.3651 0.2373 0.058 Uiso 1 1 calc R U . . .
H12B H 1.1032 0.3377 0.2975 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8483(7) 0.4897(7) 0.2744(3) 0.0515(18) Uani 1 1 d . . . . .
H13A H 0.7977 0.5502 0.2961 0.077 Uiso 1 1 calc R U . . .
H13B H 0.8143 0.4017 0.2835 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7988(8) 0.5094(7) 0.2151(3) 0.0549(19) Uani 1 1 d . . . . .
H14A H 0.8669 0.5764 0.2018 0.066 Uiso 1 1 calc R U . . .
H14B H 0.6999 0.5434 0.2133 0.066 Uiso 1 1 calc R U . . .
C15 C 1.0332(9) 0.5306(7) 0.3473(3) 0.0506(18) Uani 1 1 d . . . . .
H15A H 1.1369 0.5151 0.3582 0.076 Uiso 1 1 calc R U . . .
H15B H 0.9697 0.4684 0.3655 0.076 Uiso 1 1 calc R U . . .
C16 C 1.0027(7) 0.6690(7) 0.3652(3) 0.0439(16) Uani 1 1 d . . . . .
C17 C 0.9199(7) 0.6831(7) 0.4104(2) 0.0422(15) Uani 1 1 d . . . . .
H17A H 0.8814 0.6105 0.4278 0.051 Uiso 1 1 calc R U . . .
C18 C 0.8980(7) 0.8103(6) 0.4281(3) 0.0420(15) Uani 1 1 d . . . . .
C19 C 0.7746(9) 0.9370(7) 0.4925(3) 0.0546(19) Uani 1 1 d . . . . .
C20 C 0.8263(10) 1.0502(8) 0.4662(3) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.7987 1.1309 0.4786 0.078 Uiso 1 1 calc R U . . .
C21 C 0.9123(9) 1.0489(8) 0.4248(3) 0.0560(19) Uani 1 1 d . . . . .
C22 C 0.9470(8) 0.9187(6) 0.4036(3) 0.0455(16) Uani 1 1 d . . . . .
C23 C 1.0311(8) 0.8994(8) 0.3581(3) 0.0534(18) Uani 1 1 d . . . . .
H23A H 1.0695 0.9714 0.3402 0.064 Uiso 1 1 calc R U . . .
C24 C 1.0550(7) 0.7767(7) 0.3409(3) 0.0455(16) Uani 1 1 d . . . . .
H24A H 1.1099 0.7664 0.3111 0.055 Uiso 1 1 calc R U . . .
C25 C 0.9697(12) 1.1709(7) 0.4001(4) 0.078(3) Uani 1 1 d . . . . .
H25A H 1.0289 1.1490 0.3711 0.117 Uiso 1 1 calc R U . . .
H25B H 0.8867 1.2186 0.3864 0.117 Uiso 1 1 calc R U . . .
H25C H 1.0308 1.2239 0.4269 0.117 Uiso 1 1 calc R U . . .
C26 C 0.8202(7) 0.9007(6) 0.1386(2) 0.0360(14) Uani 1 1 d . . . . .
C27 C 0.7513(7) 1.0011(6) 0.1095(3) 0.0413(15) Uani 1 1 d . . . . .
H27A H 0.6941 1.0696 0.1246 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7823(8) 0.9865(6) 0.0545(3) 0.0478(17) Uani 1 1 d . . . . .
H28A H 0.7499 1.0438 0.0253 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8663(8) 0.8768(7) 0.0489(3) 0.0455(16) Uani 1 1 d . . . . .
H29A H 0.9027 0.8446 0.0153 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8894(7) 0.8192(7) 0.1009(3) 0.0430(15) Uani 1 1 d . . . . .
H30A H 0.9444 0.7415 0.1094 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4846(7) 0.7292(6) 0.1108(3) 0.0431(16) Uani 1 1 d . . . . .
C32 C 0.4336(7) 0.8204(7) 0.0722(3) 0.0475(17) Uani 1 1 d . . . . .
H32A H 0.3738 0.8950 0.0790 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4852(8) 0.7827(8) 0.0216(3) 0.056(2) Uani 1 1 d . . . . .
H33A H 0.4668 0.8270 -0.0126 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5660(8) 0.6725(8) 0.0293(3) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.6148 0.6268 0.0012 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5691(8) 0.6370(7) 0.0839(3) 0.0525(18) Uani 1 1 d . . . . .
H35A H 0.6179 0.5627 0.1002 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3607(8) 0.8853(7) 0.1943(3) 0.0525(18) Uani 1 1 d . . . . .
H36A H 0.4100 0.9486 0.1721 0.079 Uiso 1 1 calc R U . . .
H36B H 0.2540 0.8800 0.1831 0.079 Uiso 1 1 calc R U . . .
C37 C 0.3850(7) 0.9319(7) 0.2532(3) 0.0492(17) Uani 1 1 d . . . . .
H37A H 0.3407 1.0152 0.2572 0.074 Uiso 1 1 calc R U . . .
H37B H 0.3337 0.8694 0.2753 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7922(7) 1.0300(6) 0.2451(3) 0.0420(15) Uani 1 1 d . . . . .
H38A H 0.8396 1.0372 0.2816 0.050 Uiso 1 1 calc R U . . .
H38B H 0.8365 1.1009 0.2252 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6277(8) 1.0518(7) 0.2475(3) 0.0504(17) Uani 1 1 d . . . . .
H39A H 0.6187 1.1334 0.2672 0.076 Uiso 1 1 calc R U . . .
H39B H 0.5826 1.0608 0.2111 0.076 Uiso 1 1 calc R U . . .
C40 C 0.5625(8) 0.9586(7) 0.3318(3) 0.0499(17) Uani 1 1 d . . . . .
H40A H 0.4979 1.0236 0.3441 0.075 Uiso 1 1 calc R U . . .
H40B H 0.6656 0.9876 0.3435 0.075 Uiso 1 1 calc R U . . .
C41 C 0.5226(7) 0.8274(6) 0.3566(2) 0.0404(15) Uani 1 1 d . . . . .
C42 C 0.4399(8) 0.8190(7) 0.4006(2) 0.0438(16) Uani 1 1 d . . . . .
H42A H 0.4064 0.8938 0.4163 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4071(8) 0.6959(8) 0.4212(3) 0.0513(18) Uani 1 1 d . . . . .
C44 C 0.2786(10) 0.5780(9) 0.4870(3) 0.062(2) Uani 1 1 d . . . . .
C45 C 0.3225(11) 0.4587(8) 0.4651(3) 0.066(2) Uani 1 1 d . . . . .
H45A H 0.2888 0.3795 0.4789 0.080 Uiso 1 1 calc R U . . .
C46 C 0.4143(8) 0.4595(7) 0.4237(3) 0.0504(18) Uani 1 1 d . . . . .
C47 C 0.4566(8) 0.5779(7) 0.4016(3) 0.0445(16) Uani 1 1 d . . . . .
C48 C 0.5449(8) 0.5927(7) 0.3581(3) 0.0504(17) Uani 1 1 d . . . . .
H48A H 0.5841 0.5190 0.3436 0.060 Uiso 1 1 calc R U . . .
C49 C 0.5764(7) 0.7147(7) 0.3356(3) 0.0457(16) Uani 1 1 d . . . . .
H49A H 0.6343 0.7201 0.3063 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4646(12) 0.3308(8) 0.4014(3) 0.079(3) Uani 1 1 d . . . . .
H50A H 0.5279 0.3486 0.3727 0.119 Uiso 1 1 calc R U . . .
H50B H 0.5195 0.2870 0.4296 0.119 Uiso 1 1 calc R U . . .
H50C H 0.3781 0.2759 0.3878 0.119 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.891(6) . ?
Se1 C11 1.944(6) . ?
Fe1 C9 2.040(7) . ?
Fe1 C4 2.043(6) . ?
Fe1 C10 2.046(6) . ?
Fe1 C3 2.048(6) . ?
Fe1 C8 2.050(6) . ?
Fe1 C5 2.051(6) . ?
Fe1 C2 2.053(6) . ?
Fe1 C1 2.057(6) . ?
Fe1 C6 2.063(6) . ?
Fe1 C7 2.066(7) . ?
O1 C18 1.382(8) . ?
O1 C19 1.399(8) . ?
C1 C5 1.422(9) . ?
C1 C2 1.434(8) . ?
N1 C13 1.424(8) . ?
N1 C12 1.456(8) . ?
N1 C15 1.460(8) . ?
Fe2 C34 2.030(7) . ?
Fe2 C28 2.041(6) . ?
Fe2 C33 2.043(6) . ?
Fe2 C35 2.046(7) . ?
Fe2 C29 2.046(7) . ?
Fe2 C32 2.054(7) . ?
Fe2 C27 2.058(6) . ?
Fe2 C30 2.058(6) . ?
Fe2 C31 2.061(6) . ?
Fe2 C26 2.090(6) . ?
N2 C39 1.450(8) . ?
N2 C40 1.461(8) . ?
N2 C37 1.470(8) . ?
Se2 C6 1.899(7) . ?
Se2 C14 1.963(7) . ?
C2 C3 1.425(9) . ?
C2 H2A 0.9800 . ?
O2 C19 1.190(9) . ?
Se3 C26 1.896(6) . ?
Se3 C38 1.927(6) . ?
O3 C44 1.326(9) . ?
O3 C43 1.396(8) . ?
C3 C4 1.426(9) . ?
C3 H3A 0.9800 . ?
Se4 C31 1.887(7) . ?
Se4 C36 1.945(7) . ?
O4 C44 1.220(9) . ?
C4 C5 1.402(9) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.422(8) . ?
C6 C10 1.425(9) . ?
C7 C8 1.437(10) . ?
C7 H7A 0.9800 . ?
C8 C9 1.406(10) . ?
C8 H8A 0.9800 . ?
C9 C10 1.416(9) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.511(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.526(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.524(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C24 1.345(9) . ?
C16 C17 1.407(9) . ?
C17 C18 1.396(9) . ?
C17 H17A 0.9300 . ?
C18 C22 1.343(9) . ?
C19 C20 1.413(11) . ?
C20 C21 1.337(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.483(10) . ?
C21 C25 1.484(11) . ?
C22 C23 1.427(10) . ?
C23 C24 1.354(10) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.415(9) . ?
C26 C30 1.444(9) . ?
C27 C28 1.426(9) . ?
C27 H27A 0.9800 . ?
C28 C29 1.403(10) . ?
C28 H28A 0.9800 . ?
C29 C30 1.441(9) . ?
C29 H29A 0.9800 . ?
C30 H30A 0.9800 . ?
C31 C32 1.424(9) . ?
C31 C35 1.435(10) . ?
C32 C33 1.431(10) . ?
C32 H32A 0.9800 . ?
C33 C34 1.388(11) . ?
C33 H33A 0.9800 . ?
C34 C35 1.414(11) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9800 . ?
C36 C37 1.525(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.509(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.523(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.374(9) . ?
C41 C49 1.386(10) . ?
C42 C43 1.393(10) . ?
C42 H42A 0.9300 . ?
C43 C47 1.404(10) . ?
C44 C45 1.417(11) . ?
C45 C46 1.370(11) . ?
C45 H45A 0.9300 . ?
C46 C47 1.385(9) . ?
C46 C50 1.527(11) . ?
C47 C48 1.397(9) . ?
C48 C49 1.401(10) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C11 103.2(3) . . ?
C9 Fe1 C4 104.6(3) . . ?
C9 Fe1 C10 40.5(3) . . ?
C4 Fe1 C10 118.4(3) . . ?
C9 Fe1 C3 120.7(3) . . ?
C4 Fe1 C3 40.8(3) . . ?
C10 Fe1 C3 104.6(3) . . ?
C9 Fe1 C8 40.2(3) . . ?
C4 Fe1 C8 123.3(3) . . ?
C10 Fe1 C8 67.5(3) . . ?
C3 Fe1 C8 158.1(3) . . ?
C9 Fe1 C5 120.2(3) . . ?
C4 Fe1 C5 40.0(3) . . ?
C10 Fe1 C5 154.2(3) . . ?
C3 Fe1 C5 68.2(3) . . ?
C8 Fe1 C5 109.5(3) . . ?
C9 Fe1 C2 158.5(3) . . ?
C4 Fe1 C2 68.0(3) . . ?
C10 Fe1 C2 123.7(3) . . ?
C3 Fe1 C2 40.7(3) . . ?
C8 Fe1 C2 160.5(3) . . ?
C5 Fe1 C2 67.8(2) . . ?
C9 Fe1 C1 157.1(3) . . ?
C4 Fe1 C1 68.2(2) . . ?
C10 Fe1 C1 162.2(3) . . ?
C3 Fe1 C1 68.9(3) . . ?
C8 Fe1 C1 124.4(3) . . ?
C5 Fe1 C1 40.5(2) . . ?
C2 Fe1 C1 40.9(2) . . ?
C9 Fe1 C6 68.5(3) . . ?
C4 Fe1 C6 154.7(3) . . ?
C10 Fe1 C6 40.6(3) . . ?
C3 Fe1 C6 120.3(2) . . ?
C8 Fe1 C6 67.9(3) . . ?
C5 Fe1 C6 164.3(3) . . ?
C2 Fe1 C6 109.2(2) . . ?
C1 Fe1 C6 127.2(3) . . ?
C9 Fe1 C7 68.6(3) . . ?
C4 Fe1 C7 161.8(3) . . ?
C10 Fe1 C7 68.1(3) . . ?
C3 Fe1 C7 157.2(3) . . ?
C8 Fe1 C7 40.9(3) . . ?
C5 Fe1 C7 127.6(3) . . ?
C2 Fe1 C7 124.3(3) . . ?
C1 Fe1 C7 111.1(3) . . ?
C6 Fe1 C7 40.3(2) . . ?
C18 O1 C19 121.0(5) . . ?
C5 C1 C2 106.6(5) . . ?
C5 C1 Se1 123.3(5) . . ?
C2 C1 Se1 128.5(5) . . ?
C5 C1 Fe1 69.5(3) . . ?
C2 C1 Fe1 69.4(3) . . ?
Se1 C1 Fe1 137.0(3) . . ?
C13 N1 C12 116.0(5) . . ?
C13 N1 C15 110.1(5) . . ?
C12 N1 C15 110.7(5) . . ?
C34 Fe2 C28 127.8(3) . . ?
C34 Fe2 C33 39.8(3) . . ?
C28 Fe2 C33 108.1(3) . . ?
C34 Fe2 C35 40.6(3) . . ?
C28 Fe2 C35 165.4(3) . . ?
C33 Fe2 C35 68.2(3) . . ?
C34 Fe2 C29 107.7(3) . . ?
C28 Fe2 C29 40.1(3) . . ?
C33 Fe2 C29 117.3(3) . . ?
C35 Fe2 C29 127.7(3) . . ?
C34 Fe2 C32 67.9(3) . . ?
C28 Fe2 C32 118.6(3) . . ?
C33 Fe2 C32 40.9(3) . . ?
C35 Fe2 C32 68.6(3) . . ?
C29 Fe2 C32 151.2(3) . . ?
C34 Fe2 C27 166.0(3) . . ?
C28 Fe2 C27 40.7(3) . . ?
C33 Fe2 C27 128.9(3) . . ?
C35 Fe2 C27 152.3(3) . . ?
C29 Fe2 C27 68.2(3) . . ?
C32 Fe2 C27 108.7(3) . . ?
C34 Fe2 C30 117.9(3) . . ?
C28 Fe2 C30 68.4(3) . . ?
C33 Fe2 C30 150.8(3) . . ?
C35 Fe2 C30 107.5(3) . . ?
C29 Fe2 C30 41.1(2) . . ?
C32 Fe2 C30 166.8(3) . . ?
C27 Fe2 C30 68.5(3) . . ?
C34 Fe2 C31 68.0(3) . . ?
C28 Fe2 C31 152.4(3) . . ?
C33 Fe2 C31 68.2(3) . . ?
C35 Fe2 C31 40.9(3) . . ?
C29 Fe2 C31 166.6(3) . . ?
C32 Fe2 C31 40.5(3) . . ?
C27 Fe2 C31 119.0(3) . . ?
C30 Fe2 C31 128.5(3) . . ?
C34 Fe2 C26 152.6(3) . . ?
C28 Fe2 C26 67.5(2) . . ?
C33 Fe2 C26 166.9(3) . . ?
C35 Fe2 C26 119.2(3) . . ?
C29 Fe2 C26 68.0(2) . . ?
C32 Fe2 C26 129.1(3) . . ?
C27 Fe2 C26 39.9(2) . . ?
C30 Fe2 C26 40.7(3) . . ?
C31 Fe2 C26 109.5(2) . . ?
C39 N2 C40 112.7(6) . . ?
C39 N2 C37 113.5(5) . . ?
C40 N2 C37 111.0(5) . . ?
C6 Se2 C14 101.6(3) . . ?
C3 C2 C1 108.7(5) . . ?
C3 C2 Fe1 69.5(4) . . ?
C1 C2 Fe1 69.8(3) . . ?
C3 C2 H2A 125.6 . . ?
C1 C2 H2A 125.6 . . ?
Fe1 C2 H2A 125.6 . . ?
C26 Se3 C38 102.1(3) . . ?
C44 O3 C43 122.2(6) . . ?
C2 C3 C4 106.9(5) . . ?
C2 C3 Fe1 69.8(4) . . ?
C4 C3 Fe1 69.4(4) . . ?
C2 C3 H3A 126.6 . . ?
C4 C3 H3A 126.6 . . ?
Fe1 C3 H3A 126.6 . . ?
C31 Se4 C36 99.5(3) . . ?
C5 C4 C3 108.7(6) . . ?
C5 C4 Fe1 70.3(4) . . ?
C3 C4 Fe1 69.8(4) . . ?
C5 C4 H4A 125.6 . . ?
C3 C4 H4A 125.6 . . ?
Fe1 C4 H4A 125.6 . . ?
C4 C5 C1 109.1(6) . . ?
C4 C5 Fe1 69.7(4) . . ?
C1 C5 Fe1 70.0(3) . . ?
C4 C5 H5A 125.5 . . ?
C1 C5 H5A 125.5 . . ?
Fe1 C5 H5A 125.5 . . ?
C7 C6 C10 107.9(6) . . ?
C7 C6 Se2 128.7(5) . . ?
C10 C6 Se2 123.2(5) . . ?
C7 C6 Fe1 70.0(4) . . ?
C10 C6 Fe1 69.1(4) . . ?
Se2 C6 Fe1 129.7(3) . . ?
C6 C7 C8 106.8(6) . . ?
C6 C7 Fe1 69.7(4) . . ?
C8 C7 Fe1 69.0(4) . . ?
C6 C7 H7A 126.6 . . ?
C8 C7 H7A 126.6 . . ?
Fe1 C7 H7A 126.6 . . ?
C9 C8 C7 109.0(6) . . ?
C9 C8 Fe1 69.5(4) . . ?
C7 C8 Fe1 70.1(4) . . ?
C9 C8 H8A 125.5 . . ?
C7 C8 H8A 125.5 . . ?
Fe1 C8 H8A 125.5 . . ?
C8 C9 C10 107.6(7) . . ?
C8 C9 Fe1 70.3(4) . . ?
C10 C9 Fe1 70.0(4) . . ?
C8 C9 H9A 126.2 . . ?
C10 C9 H9A 126.2 . . ?
Fe1 C9 H9A 126.2 . . ?
C9 C10 C6 108.6(6) . . ?
C9 C10 Fe1 69.5(4) . . ?
C6 C10 Fe1 70.3(4) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.7 . . ?
C12 C11 Se1 114.3(4) . . ?
C12 C11 H11A 108.7 . . ?
Se1 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
Se1 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N1 C12 C11 109.5(5) . . ?
N1 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
N1 C13 C14 116.0(6) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 Se2 117.5(5) . . ?
C13 C14 H14A 107.9 . . ?
Se2 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
Se2 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
N1 C15 C16 112.9(5) . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C24 C16 C17 119.3(6) . . ?
C24 C16 C15 123.1(6) . . ?
C17 C16 C15 117.6(6) . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 H17A 121.3 . . ?
C16 C17 H17A 121.3 . . ?
C22 C18 O1 121.7(6) . . ?
C22 C18 C17 124.0(6) . . ?
O1 C18 C17 114.2(6) . . ?
O2 C19 O1 116.4(7) . . ?
O2 C19 C20 127.0(7) . . ?
O1 C19 C20 116.6(7) . . ?
C21 C20 C19 124.3(7) . . ?
C21 C20 H20A 117.9 . . ?
C19 C20 H20A 117.9 . . ?
C20 C21 C22 116.9(7) . . ?
C20 C21 C25 122.3(8) . . ?
C22 C21 C25 120.8(7) . . ?
C18 C22 C23 116.6(6) . . ?
C18 C22 C21 119.3(7) . . ?
C23 C22 C21 124.2(6) . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C16 C24 C23 122.6(6) . . ?
C16 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C30 108.3(5) . . ?
C27 C26 Se3 132.0(5) . . ?
C30 C26 Se3 119.6(5) . . ?
C27 C26 Fe2 68.8(4) . . ?
C30 C26 Fe2 68.4(4) . . ?
Se3 C26 Fe2 131.1(3) . . ?
C26 C27 C28 107.8(6) . . ?
C26 C27 Fe2 71.3(3) . . ?
C28 C27 Fe2 69.0(3) . . ?
C26 C27 H27A 126.1 . . ?
C28 C27 H27A 126.1 . . ?
Fe2 C27 H27A 126.1 . . ?
C29 C28 C27 108.9(6) . . ?
C29 C28 Fe2 70.1(4) . . ?
C27 C28 Fe2 70.3(3) . . ?
C29 C28 H28A 125.5 . . ?
C27 C28 H28A 125.5 . . ?
Fe2 C28 H28A 125.5 . . ?
C28 C29 C30 108.2(6) . . ?
C28 C29 Fe2 69.7(4) . . ?
C30 C29 Fe2 69.9(4) . . ?
C28 C29 H29A 125.9 . . ?
C30 C29 H29A 125.9 . . ?
Fe2 C29 H29A 125.9 . . ?
C29 C30 C26 106.7(6) . . ?
C29 C30 Fe2 69.0(4) . . ?
C26 C30 Fe2 70.8(4) . . ?
C29 C30 H30A 126.6 . . ?
C26 C30 H30A 126.6 . . ?
Fe2 C30 H30A 126.6 . . ?
C32 C31 C35 107.9(6) . . ?
C32 C31 Se4 128.4(5) . . ?
C35 C31 Se4 123.4(5) . . ?
C32 C31 Fe2 69.5(4) . . ?
C35 C31 Fe2 69.0(4) . . ?
Se4 C31 Fe2 131.3(3) . . ?
C31 C32 C33 107.4(7) . . ?
C31 C32 Fe2 70.0(4) . . ?
C33 C32 Fe2 69.1(4) . . ?
C31 C32 H32A 126.3 . . ?
C33 C32 H32A 126.3 . . ?
Fe2 C32 H32A 126.3 . . ?
C34 C33 C32 108.1(7) . . ?
C34 C33 Fe2 69.6(4) . . ?
C32 C33 Fe2 70.0(4) . . ?
C34 C33 H33A 126.0 . . ?
C32 C33 H33A 126.0 . . ?
Fe2 C33 H33A 126.0 . . ?
C33 C34 C35 109.8(7) . . ?
C33 C34 Fe2 70.6(4) . . ?
C35 C34 Fe2 70.3(4) . . ?
C33 C34 H34A 125.1 . . ?
C35 C34 H34A 125.1 . . ?
Fe2 C34 H34A 125.1 . . ?
C34 C35 C31 106.8(7) . . ?
C34 C35 Fe2 69.1(4) . . ?
C31 C35 Fe2 70.1(4) . . ?
C34 C35 H35A 126.6 . . ?
C31 C35 H35A 126.6 . . ?
Fe2 C35 H35A 126.6 . . ?
C37 C36 Se4 111.7(5) . . ?
C37 C36 H36A 109.3 . . ?
Se4 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
Se4 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
N2 C37 C36 112.8(6) . . ?
N2 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
N2 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 Se3 117.6(4) . . ?
C39 C38 H38A 107.9 . . ?
Se3 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
Se3 C38 H38B 107.9 . . ?
H38A C38 H38B 107.2 . . ?
N2 C39 C38 113.8(6) . . ?
N2 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
N2 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N2 C40 C41 110.7(6) . . ?
N2 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C49 119.2(6) . . ?
C42 C41 C40 121.5(6) . . ?
C49 C41 C40 119.2(6) . . ?
C41 C42 C43 118.6(6) . . ?
C41 C42 H42A 120.7 . . ?
C43 C42 H42A 120.7 . . ?
C42 C43 O3 117.2(6) . . ?
C42 C43 C47 125.1(6) . . ?
O3 C43 C47 117.8(6) . . ?
O4 C44 O3 116.0(8) . . ?
O4 C44 C45 124.4(8) . . ?
O3 C44 C45 119.6(7) . . ?
C46 C45 C44 120.4(7) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 119.0(7) . . ?
C45 C46 C50 120.0(7) . . ?
C47 C46 C50 120.9(7) . . ?
C46 C47 C48 125.1(7) . . ?
C46 C47 C43 120.9(7) . . ?
C48 C47 C43 114.0(6) . . ?
C47 C48 C49 122.2(7) . . ?
C47 C48 H48A 118.9 . . ?
C49 C48 H48A 118.9 . . ?
C41 C49 C48 120.9(6) . . ?
C41 C49 H49A 119.5 . . ?
C48 C49 H49A 119.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.093
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.177

