# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_220912a
_database_code_depnum_ccdc_archive 'CCDC 2313754'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H60 Cl2 Fe2 O2 P4 Se2'
_chemical_formula_weight         1385.57

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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'

_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                   13.0628(11)
_cell_length_b                   13.2184(13)
_cell_length_c                   21.5736(18)
_cell_angle_alpha                85.832(3)
_cell_angle_beta                 73.911(2)
_cell_angle_gamma                61.5680(10)
_cell_volume                     3139.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6312
_cell_measurement_theta_min      3.021
_cell_measurement_theta_max      27.334


_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.853
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_T_max  0.7559
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15562
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             10822
_reflns_number_gt                7435
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1298P)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         10822
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1722
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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
Se1 Se 0.77441(5) 0.74766(5) 0.18142(3) 0.03686(18) Uani 1 1 d . . . . .
Se2 Se 0.74633(5) 0.77227(5) 0.32651(3) 0.03833(18) Uani 1 1 d . . . . .
Fe1 Fe 0.59408(7) 0.82465(7) 0.27153(4) 0.0348(2) Uani 1 1 d . . . . .
Fe2 Fe 0.75703(7) 0.90119(7) 0.24465(4) 0.0342(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0792(3) 0.4036(3) 0.35839(17) 0.1208(10) Uani 1 1 d . . . . .
Cl2 Cl 0.0807(4) 0.2033(4) 0.4225(2) 0.1749(17) Uani 1 1 d . . . . .
O1 O 0.4288(4) 1.0456(4) 0.3460(2) 0.0637(13) Uani 1 1 d . . . . .
O2 O 0.6813(5) 1.0807(4) 0.3440(2) 0.0629(13) Uani 1 1 d . . . . .
P1 P 0.52154(14) 0.70969(13) 0.32266(8) 0.0399(4) Uani 1 1 d . . . . .
P2 P 0.47206(14) 0.85917(14) 0.20991(8) 0.0410(4) Uani 1 1 d . . . . .
P3 P 0.73621(14) 1.03234(13) 0.17157(7) 0.0394(4) Uani 1 1 d . . . . .
P4 P 0.94328(14) 0.87159(14) 0.22576(8) 0.0396(4) Uani 1 1 d . . . . .
C1 C 0.4948(6) 0.9576(6) 0.3162(3) 0.0433(14) Uani 1 1 d . . . . .
C2 C 0.7081(6) 1.0107(5) 0.3041(3) 0.0446(15) Uani 1 1 d . . . . .
C3 C 0.4011(6) 0.7223(6) 0.2907(3) 0.0512(16) Uani 1 1 d . . . . .
H3 H 0.359935 0.680302 0.306085 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3748(6) 0.7941(6) 0.2444(3) 0.0537(17) Uani 1 1 d . . . . .
H4 H 0.308117 0.811031 0.229846 0.064 Uiso 1 1 calc R U . . .
C5 C 0.4331(6) 0.7388(6) 0.4088(3) 0.0488(15) Uani 1 1 d . . . . .
C6 C 0.4287(8) 0.6545(7) 0.4494(4) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.481004 0.577536 0.435082 0.088 Uiso 1 1 calc R U . . .
C7 C 0.3501(8) 0.6804(8) 0.5101(4) 0.090(3) Uani 1 1 d . . . . .
H7 H 0.348441 0.621450 0.536027 0.109 Uiso 1 1 calc R U . . .
C8 C 0.2720(8) 0.7957(8) 0.5332(4) 0.083(3) Uani 1 1 d . . . . .
H8 H 0.219814 0.813784 0.574806 0.099 Uiso 1 1 calc R U . . .
C9 C 0.2732(8) 0.8812(8) 0.4942(4) 0.078(2) Uani 1 1 d . . . . .
H9 H 0.221230 0.958000 0.509127 0.094 Uiso 1 1 calc R U . . .
C10 C 0.3521(7) 0.8537(7) 0.4322(4) 0.068(2) Uani 1 1 d . . . . .
H10 H 0.351042 0.912680 0.405719 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6198(6) 0.5520(5) 0.3170(3) 0.0470(15) Uani 1 1 d . . . . .
C12 C 0.5993(7) 0.4768(6) 0.2863(4) 0.0604(19) Uani 1 1 d . . . . .
H12 H 0.533354 0.505124 0.269271 0.073 Uiso 1 1 calc R U . . .
C13 C 0.6792(8) 0.3579(7) 0.2812(4) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.665473 0.307847 0.260716 0.089 Uiso 1 1 calc R U . . .
C14 C 0.7759(8) 0.3145(7) 0.3057(4) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.828445 0.235538 0.301664 0.088 Uiso 1 1 calc R U . . .
C15 C 0.7954(7) 0.3877(6) 0.3363(4) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.862034 0.358487 0.352826 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7161(7) 0.5066(6) 0.3432(3) 0.0557(17) Uani 1 1 d . . . . .
H16 H 0.728760 0.555153 0.365670 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5238(6) 0.7912(5) 0.1269(3) 0.0443(14) Uani 1 1 d . . . . .
C18 C 0.6065(6) 0.6714(6) 0.1178(3) 0.0549(17) Uani 1 1 d . . . . .
H18 H 0.638384 0.633071 0.151264 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6406(7) 0.6105(7) 0.0588(4) 0.068(2) Uani 1 1 d . . . . .
H19 H 0.692754 0.531466 0.053838 0.082 Uiso 1 1 calc R U . . .
C20 C 0.5972(7) 0.6671(7) 0.0080(4) 0.0641(19) Uani 1 1 d . . . . .
H20 H 0.622659 0.627374 -0.031808 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5152(7) 0.7841(7) 0.0170(3) 0.068(2) Uani 1 1 d . . . . .
H21 H 0.482980 0.822063 -0.016530 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4805(6) 0.8453(6) 0.0756(3) 0.0524(16) Uani 1 1 d . . . . .
H22 H 0.427304 0.924123 0.080245 0.063 Uiso 1 1 calc R U . . .
C23 C 0.3563(6) 1.0073(5) 0.2035(3) 0.0481(16) Uani 1 1 d . . . . .
C24 C 0.2363(7) 1.0487(7) 0.2379(4) 0.071(2) Uani 1 1 d . . . . .
H24 H 0.213623 1.000408 0.264839 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1489(8) 1.1594(8) 0.2335(5) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.068512 1.184176 0.256710 0.111 Uiso 1 1 calc R U . . .
C26 C 0.1809(8) 1.2337(7) 0.1945(4) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.122230 1.307952 0.190661 0.095 Uiso 1 1 calc R U . . .
C27 C 0.3007(8) 1.1961(7) 0.1615(4) 0.077(2) Uani 1 1 d . . . . .
H27 H 0.323164 1.245967 0.136020 0.092 Uiso 1 1 calc R U . . .
C28 C 0.3877(7) 1.0852(6) 0.1658(4) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.468288 1.061548 0.143587 0.079 Uiso 1 1 calc R U . . .
C29 C 0.8512(6) 1.0749(5) 0.1714(3) 0.0455(15) Uani 1 1 d . . . . .
H29 H 0.847042 1.142329 0.153300 0.055 Uiso 1 1 calc R U . . .
C30 C 0.9397(6) 1.0083(5) 0.1972(3) 0.0433(14) Uani 1 1 d . . . . .
H30 H 0.996804 1.028837 0.200817 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7662(6) 0.9997(5) 0.0847(3) 0.0422(14) Uani 1 1 d . . . . .
C32 C 0.7120(6) 0.9418(5) 0.0657(3) 0.0460(15) Uani 1 1 d . . . . .
H32 H 0.665303 0.917382 0.097252 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7270(7) 0.9198(6) 0.0001(3) 0.0566(18) Uani 1 1 d . . . . .
H33 H 0.688796 0.883138 -0.011582 0.068 Uiso 1 1 calc R U . . .
C34 C 0.7993(7) 0.9535(7) -0.0470(3) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.811384 0.937356 -0.090465 0.076 Uiso 1 1 calc R U . . .
C35 C 0.8528(7) 1.0104(7) -0.0300(3) 0.0624(19) Uani 1 1 d . . . . .
H35 H 0.898903 1.034768 -0.061957 0.075 Uiso 1 1 calc R U . . .
C36 C 0.8388(6) 1.0322(6) 0.0357(3) 0.0545(17) Uani 1 1 d . . . . .
H36 H 0.877975 1.068457 0.046612 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6032(6) 1.1773(5) 0.1827(3) 0.0452(15) Uani 1 1 d . . . . .
C38 C 0.5088(6) 1.2131(6) 0.2400(3) 0.0574(18) Uani 1 1 d . . . . .
H38 H 0.510106 1.160903 0.271555 0.069 Uiso 1 1 calc R U . . .
C39 C 0.4126(7) 1.3257(7) 0.2509(4) 0.071(2) Uani 1 1 d . . . . .
H39 H 0.351409 1.347695 0.289590 0.086 Uiso 1 1 calc R U . . .
C40 C 0.4079(8) 1.4044(7) 0.2047(4) 0.079(2) Uani 1 1 d . . . . .
H40 H 0.344272 1.479428 0.212153 0.094 Uiso 1 1 calc R U . . .
C41 C 0.4984(9) 1.3704(7) 0.1474(4) 0.082(3) Uani 1 1 d . . . . .
H41 H 0.494703 1.422380 0.115531 0.099 Uiso 1 1 calc R U . . .
C42 C 0.5954(7) 1.2593(6) 0.1366(3) 0.066(2) Uani 1 1 d . . . . .
H42 H 0.656517 1.238826 0.097922 0.079 Uiso 1 1 calc R U . . .
C43 C 1.0767(5) 0.7751(5) 0.1611(3) 0.0437(14) Uani 1 1 d . . . . .
C44 C 1.0614(6) 0.7567(6) 0.1019(3) 0.0554(17) Uani 1 1 d . . . . .
H44 H 0.983844 0.784493 0.097450 0.066 Uiso 1 1 calc R U . . .
C45 C 1.1637(7) 0.6960(7) 0.0486(4) 0.066(2) Uani 1 1 d . . . . .
H45 H 1.152587 0.682610 0.009862 0.079 Uiso 1 1 calc R U . . .
C46 C 1.2777(7) 0.6572(6) 0.0535(4) 0.068(2) Uani 1 1 d . . . . .
H46 H 1.344281 0.619193 0.017993 0.081 Uiso 1 1 calc R U . . .
C47 C 1.2938(7) 0.6748(7) 0.1119(4) 0.071(2) Uani 1 1 d . . . . .
H47 H 1.371577 0.648524 0.115648 0.085 Uiso 1 1 calc R U . . .
C48 C 1.1941(6) 0.7314(7) 0.1647(4) 0.0605(19) Uani 1 1 d . . . . .
H48 H 1.206839 0.740330 0.203871 0.073 Uiso 1 1 calc R U . . .
C49 C 1.0040(6) 0.8437(6) 0.2963(3) 0.0502(16) Uani 1 1 d . . . . .
C50 C 1.0459(7) 0.7334(7) 0.3190(4) 0.066(2) Uani 1 1 d . . . . .
H50 H 1.045799 0.675045 0.297511 0.079 Uiso 1 1 calc R U . . .
C51 C 1.0877(8) 0.7108(10) 0.3736(5) 0.089(3) Uani 1 1 d . . . . .
H51 H 1.115411 0.637036 0.388295 0.107 Uiso 1 1 calc R U . . .
C52 C 1.0890(9) 0.7940(11) 0.4060(4) 0.095(3) Uani 1 1 d . . . . .
H52 H 1.115923 0.777699 0.442929 0.115 Uiso 1 1 calc R U . . .
C53 C 1.0500(8) 0.9036(10) 0.3838(4) 0.086(3) Uani 1 1 d . . . . .
H53 H 1.053551 0.960234 0.404889 0.103 Uiso 1 1 calc R U . . .
C54 C 1.0049(7) 0.9291(7) 0.3293(4) 0.065(2) Uani 1 1 d . . . . .
H54 H 0.975707 1.003520 0.315478 0.079 Uiso 1 1 calc R U . . .
C55 C 0.9129(6) 0.5975(5) 0.1963(3) 0.0506(16) Uani 1 1 d . . . . .
H55A H 0.982870 0.608060 0.192647 0.061 Uiso 1 1 calc R U . . .
H55B H 0.889182 0.575112 0.239580 0.061 Uiso 1 1 calc R U . . .
C56 C 0.9447(6) 0.5052(5) 0.1477(3) 0.0461(15) Uani 1 1 d . . . . .
C57 C 0.8769(7) 0.4456(6) 0.1584(4) 0.0614(19) Uani 1 1 d . . . . .
H57 H 0.812868 0.463608 0.195587 0.074 Uiso 1 1 calc R U . . .
C58 C 0.9064(8) 0.3594(7) 0.1129(5) 0.078(2) Uani 1 1 d . . . . .
H58 H 0.861301 0.320378 0.119745 0.093 Uiso 1 1 calc R U . . .
C59 C 1.0015(9) 0.3312(7) 0.0579(5) 0.083(3) Uani 1 1 d . . . . .
H59 H 1.020795 0.273247 0.027913 0.099 Uiso 1 1 calc R U . . .
C60 C 1.0671(8) 0.3888(8) 0.0477(4) 0.082(3) Uani 1 1 d . . . . .
H60 H 1.131586 0.369822 0.010663 0.099 Uiso 1 1 calc R U . . .
C61 C 1.0382(7) 0.4764(6) 0.0925(4) 0.069(2) Uani 1 1 d . . . . .
H61 H 1.083189 0.515618 0.084520 0.083 Uiso 1 1 calc R U . . .
C62 C 0.6899(7) 0.8458(6) 0.4162(3) 0.0606(19) Uani 1 1 d . . . . .
H62A H 0.742586 0.875692 0.420517 0.073 Uiso 1 1 calc R U . . .
H62B H 0.608511 0.909823 0.423436 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6904(6) 0.7603(6) 0.4656(3) 0.0549(17) Uani 1 1 d . . . . .
C64 C 0.5868(8) 0.7797(7) 0.5152(3) 0.069(2) Uani 1 1 d . . . . .
H64 H 0.516341 0.849214 0.518658 0.083 Uiso 1 1 calc R U . . .
C65 C 0.5856(8) 0.6987(8) 0.5596(4) 0.080(3) Uani 1 1 d . . . . .
H65 H 0.515710 0.715003 0.592769 0.096 Uiso 1 1 calc R U . . .
C66 C 0.6886(9) 0.5936(8) 0.5543(4) 0.080(2) Uani 1 1 d . . . . .
H66 H 0.687852 0.538583 0.583585 0.097 Uiso 1 1 calc R U . . .
C67 C 0.7922(9) 0.5707(8) 0.5056(4) 0.087(3) Uani 1 1 d . . . . .
H67 H 0.861480 0.499797 0.501474 0.105 Uiso 1 1 calc R U . . .
C68 C 0.7926(7) 0.6542(7) 0.4626(4) 0.068(2) Uani 1 1 d . . . . .
H68 H 0.863872 0.638520 0.430691 0.081 Uiso 1 1 calc R U . . .
C69 C 0.1689(9) 0.2642(9) 0.3787(6) 0.110(4) Uani 1 1 d . . . . .
H69A H 0.223024 0.215851 0.339521 0.132 Uiso 1 1 calc R U . . .
H69B H 0.217982 0.267320 0.404257 0.132 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 C55 2.031(6) . ?
Se1 Fe2 2.4131(10) . ?
Se1 Fe1 2.4146(10) . ?
Se2 C62 2.007(6) . ?
Se2 Fe2 2.3864(9) . ?
Se2 Fe1 2.3915(9) . ?
Fe1 C1 1.756(7) . ?
Fe1 P2 2.2157(17) . ?
Fe1 P1 2.2298(17) . ?
Fe1 Fe2 2.6781(11) . ?
Fe2 C2 1.756(7) . ?
Fe2 P4 2.1922(17) . ?
Fe2 P3 2.2264(17) . ?
Cl1 C69 1.753(10) . ?
Cl2 C69 1.742(11) . ?
O1 C1 1.165(7) . ?
O2 C2 1.165(7) . ?
P1 C3 1.821(7) . ?
P1 C11 1.846(7) . ?
P1 C5 1.852(6) . ?
P2 C4 1.825(7) . ?
P2 C23 1.843(6) . ?
P2 C17 1.860(6) . ?
P3 C29 1.836(6) . ?
P3 C31 1.845(6) . ?
P3 C37 1.847(6) . ?
P4 C43 1.846(6) . ?
P4 C49 1.842(6) . ?
P4 C30 1.850(6) . ?
C3 C4 1.326(9) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.379(10) . ?
C5 C10 1.402(10) . ?
C6 C7 1.368(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.362(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.373(9) . ?
C11 C12 1.397(9) . ?
C12 C13 1.404(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.379(8) . ?
C17 C18 1.418(9) . ?
C18 C19 1.400(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.380(10) . ?
C23 C28 1.409(10) . ?
C24 C25 1.379(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.319(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.402(8) . ?
C31 C32 1.406(8) . ?
C32 C33 1.406(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.410(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.399(9) . ?
C37 C42 1.403(9) . ?
C38 C39 1.399(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.376(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.383(9) . ?
C43 C44 1.401(9) . ?
C44 C45 1.419(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.357(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.386(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.389(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.385(10) . ?
C49 C50 1.395(10) . ?
C50 C51 1.387(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.353(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.385(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.405(11) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.491(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.368(9) . ?
C56 C57 1.409(9) . ?
C57 C58 1.396(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.362(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.401(11) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.494(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C68 1.392(10) . ?
C63 C64 1.397(10) . ?
C64 C65 1.386(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(12) . ?
C65 H65 0.9300 . ?
C66 C67 1.377(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?

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
C55 Se1 Fe2 108.09(18) . . ?
C55 Se1 Fe1 114.6(2) . . ?
Fe2 Se1 Fe1 67.38(3) . . ?
C62 Se2 Fe2 112.7(2) . . ?
C62 Se2 Fe1 116.3(2) . . ?
Fe2 Se2 Fe1 68.18(3) . . ?
C1 Fe1 P2 91.7(2) . . ?
C1 Fe1 P1 102.5(2) . . ?
P2 Fe1 P1 86.02(6) . . ?
C1 Fe1 Se2 94.82(19) . . ?
P2 Fe1 Se2 172.69(6) . . ?
P1 Fe1 Se2 95.82(5) . . ?
C1 Fe1 Se1 137.2(2) . . ?
P2 Fe1 Se1 93.49(5) . . ?
P1 Fe1 Se1 120.24(5) . . ?
Se2 Fe1 Se1 79.46(3) . . ?
C1 Fe1 Fe2 85.26(19) . . ?
P2 Fe1 Fe2 121.62(5) . . ?
P1 Fe1 Fe2 151.39(6) . . ?
Se2 Fe1 Fe2 55.82(3) . . ?
Se1 Fe1 Fe2 56.28(3) . . ?
C2 Fe2 P4 89.9(2) . . ?
C2 Fe2 P3 88.2(2) . . ?
P4 Fe2 P3 86.21(6) . . ?
C2 Fe2 Se2 90.4(2) . . ?
P4 Fe2 Se2 102.52(5) . . ?
P3 Fe2 Se2 171.15(6) . . ?
C2 Fe2 Se1 163.8(2) . . ?
P4 Fe2 Se1 104.64(5) . . ?
P3 Fe2 Se1 99.80(5) . . ?
Se2 Fe2 Se1 79.59(3) . . ?
C2 Fe2 Fe1 107.5(2) . . ?
P4 Fe2 Fe1 151.31(6) . . ?
P3 Fe2 Fe1 116.28(5) . . ?
Se2 Fe2 Fe1 56.00(3) . . ?
Se1 Fe2 Fe1 56.34(3) . . ?
C3 P1 C11 102.2(3) . . ?
C3 P1 C5 96.2(3) . . ?
C11 P1 C5 102.1(3) . . ?
C3 P1 Fe1 109.1(2) . . ?
C11 P1 Fe1 120.6(2) . . ?
C5 P1 Fe1 122.3(2) . . ?
C4 P2 C23 99.9(3) . . ?
C4 P2 C17 95.4(3) . . ?
C23 P2 C17 103.1(3) . . ?
C4 P2 Fe1 108.2(2) . . ?
C23 P2 Fe1 120.9(2) . . ?
C17 P2 Fe1 123.8(2) . . ?
C29 P3 C31 102.0(3) . . ?
C29 P3 C37 98.7(3) . . ?
C31 P3 C37 99.8(3) . . ?
C29 P3 Fe2 104.4(2) . . ?
C31 P3 Fe2 123.5(2) . . ?
C37 P3 Fe2 123.7(2) . . ?
C43 P4 C49 102.5(3) . . ?
C43 P4 C30 96.8(3) . . ?
C49 P4 C30 105.2(3) . . ?
C43 P4 Fe2 127.2(2) . . ?
C49 P4 Fe2 116.2(2) . . ?
C30 P4 Fe2 105.5(2) . . ?
O1 C1 Fe1 179.8(7) . . ?
O2 C2 Fe2 176.6(6) . . ?
C4 C3 P1 116.8(5) . . ?
C4 C3 H3 121.6 . . ?
P1 C3 H3 121.6 . . ?
C3 C4 P2 118.8(5) . . ?
C3 C4 H4 120.6 . . ?
P2 C4 H4 120.6 . . ?
C6 C5 C10 117.0(6) . . ?
C6 C5 P1 124.1(5) . . ?
C10 C5 P1 118.2(5) . . ?
C7 C6 C5 122.2(8) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 119.9(8) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 121.3(7) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
C16 C11 C12 118.6(6) . . ?
C16 C11 P1 119.8(5) . . ?
C12 C11 P1 121.6(5) . . ?
C11 C12 C13 119.4(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.7(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.6(7) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C17 C18 118.0(6) . . ?
C22 C17 P2 125.3(5) . . ?
C18 C17 P2 116.5(5) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.3(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.7(7) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 121.2(7) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C28 117.0(6) . . ?
C24 C23 P2 121.6(6) . . ?
C28 C23 P2 121.3(5) . . ?
C23 C24 C25 122.2(8) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C26 119.9(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.2(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 120.7(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 121.0(7) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 P3 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
P3 C29 H29 120.5 . . ?
C29 C30 P4 115.9(5) . . ?
C29 C30 H30 122.0 . . ?
P4 C30 H30 122.0 . . ?
C36 C31 C32 117.5(6) . . ?
C36 C31 P3 123.3(5) . . ?
C32 C31 P3 119.1(5) . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 119.3(7) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.6(6) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 116.7(6) . . ?
C38 C37 P3 121.0(5) . . ?
C42 C37 P3 122.1(5) . . ?
C37 C38 C39 121.3(7) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 120.5(8) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 119.2(8) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 120.7(7) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 121.5(7) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C48 C43 C44 117.2(6) . . ?
C48 C43 P4 122.9(5) . . ?
C44 C43 P4 119.4(5) . . ?
C43 C44 C45 120.3(7) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.9(7) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C45 C46 C47 119.3(7) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 120.2(7) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 122.1(7) . . ?
C43 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C54 C49 C50 118.8(6) . . ?
C54 C49 P4 122.4(6) . . ?
C50 C49 P4 118.7(5) . . ?
C51 C50 C49 120.1(8) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 121.3(9) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 119.7(8) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 120.0(9) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.1(8) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 Se1 109.8(4) . . ?
C56 C55 H55A 109.7 . . ?
Se1 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
Se1 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C61 C56 C57 118.6(7) . . ?
C61 C56 C55 122.0(6) . . ?
C57 C56 C55 119.4(6) . . ?
C58 C57 C56 119.5(7) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C59 C58 C57 120.9(8) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C58 119.5(8) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C59 C60 C61 120.5(8) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C56 C61 C60 121.0(8) . . ?
C56 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C63 C62 Se2 110.7(5) . . ?
C63 C62 H62A 109.5 . . ?
Se2 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
Se2 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C68 C63 C64 116.1(7) . . ?
C68 C63 C62 121.8(7) . . ?
C64 C63 C62 122.0(7) . . ?
C65 C64 C63 122.2(8) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C66 C65 C64 119.7(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 119.8(8) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 119.6(8) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C63 C68 C67 122.4(8) . . ?
C63 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
Cl2 C69 Cl1 111.6(6) . . ?
Cl2 C69 H69A 109.3 . . ?
Cl1 C69 H69A 109.3 . . ?
Cl2 C69 H69B 109.3 . . ?
Cl1 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.123



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2313756'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H63 Cl17 Fe2 O2 P4 Se2'
_chemical_formula_weight         1968.38

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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                   11.1715(4)
_cell_length_b                   19.6825(7)
_cell_length_c                   19.9482(7)
_cell_angle_alpha                87.753(2)
_cell_angle_beta                 76.726(2)
_cell_angle_gamma                75.410(2)
_cell_volume                     4130.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      70.23

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.965
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42965
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         66.049
_diffrn_reflns_theta_full        66.049
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14336
_reflns_number_gt                11070
_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       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1692P)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         14336
_refine_ls_number_parameters     901
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0915
_refine_ls_wR_factor_ref         0.2498
_refine_ls_wR_factor_gt          0.2366
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.084
_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
Fe1 Fe 0.67232(8) 0.21151(4) 0.18305(4) 0.0495(2) Uani 1 1 d . . . . .
Fe2 Fe 0.64851(9) 0.19974(5) 0.34323(4) 0.0514(2) Uani 1 1 d . . . . .
Se1 Se 0.50197(6) 0.27078(3) 0.27904(3) 0.05448(19) Uani 1 1 d . . . . .
Se2 Se 0.70253(6) 0.10896(3) 0.25403(3) 0.05273(19) Uani 1 1 d . . . . .
O1 O 0.4903(4) 0.1648(2) 0.1261(2) 0.0632(10) Uani 1 1 d . . . . .
O2 O 0.4468(5) 0.1532(3) 0.4359(3) 0.0755(12) Uani 1 1 d . . . . .
P1 P 0.83003(14) 0.16059(7) 0.09526(7) 0.0515(3) Uani 1 1 d . . . . .
P2 P 0.65165(14) 0.30373(7) 0.11298(7) 0.0522(3) Uani 1 1 d . . . . .
P3 P 0.80224(15) 0.14027(8) 0.39278(7) 0.0535(3) Uani 1 1 d . . . . .
P4 P 0.63273(15) 0.28948(8) 0.41217(8) 0.0566(4) Uani 1 1 d . . . . .
Cl1 Cl -0.0065(2) 0.85373(13) 0.38960(12) 0.0965(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2662(3) 0.81903(15) 0.34373(13) 0.1055(7) Uani 1 1 d . . . . .
Cl3 Cl 0.1384(4) 0.70832(15) 0.37789(16) 0.1378(12) Uani 1 1 d . . . . .
Cl4 Cl -0.1478(3) 0.72777(17) 0.16145(16) 0.1199(9) Uani 1 1 d . . . . .
Cl5 Cl 0.0628(3) 0.63009(12) 0.07612(12) 0.0982(6) Uani 1 1 d . . . . .
Cl6 Cl 0.0209(5) 0.6172(3) 0.22188(19) 0.1802(19) Uani 1 1 d . . . . .
Cl7 Cl 0.5012(2) 0.88351(14) 0.17894(13) 0.1040(7) Uani 1 1 d . . . . .
Cl8 Cl 0.3429(5) 0.9710(2) 0.09789(15) 0.1628(17) Uani 1 1 d . . . . .
Cl9 Cl 0.5089(3) 0.8438(2) 0.04037(15) 0.1370(12) Uani 1 1 d . . . . .
Cl10 Cl 0.4225(3) 0.60295(14) 0.10085(16) 0.1164(8) Uani 1 1 d . . . . .
Cl11 Cl 0.4080(5) 0.6089(3) 0.2432(2) 0.1732(17) Uani 1 1 d . . . . .
Cl12 Cl 0.5760(4) 0.6767(3) 0.1456(4) 0.218(3) Uani 1 1 d . . . . .
Cl13 Cl 0.82359(18) 0.20441(10) 0.83291(9) 0.0761(5) Uani 1 1 d . . . . .
Cl14 Cl 0.1635(7) 0.5342(2) 0.4741(2) 0.213(3) Uani 1 1 d . . . . .
Cl15 Cl 0.0499(4) 0.54064(19) 0.3615(3) 0.1674(17) Uani 1 1 d . . . . .
Cl16 Cl 0.3097(5) 0.4714(3) 0.3473(2) 0.203(3) Uani 1 1 d . . . . .
Cl17 Cl 0.79946(12) 0.23780(7) 0.25632(6) 0.0481(3) Uani 1 1 d . . . . .
C1 C 0.5646(6) 0.1833(3) 0.1477(3) 0.0536(13) Uani 1 1 d . . . . .
C2 C 0.5283(7) 0.1709(3) 0.3998(3) 0.0616(15) Uani 1 1 d . . . . .
C3 C 0.7847(6) 0.2015(3) 0.0186(3) 0.0578(13) Uani 1 1 d . . . . .
H3 H 0.815286 0.178261 -0.025079 0.069 Uiso 1 1 calc R U . . .
C4 C 0.7076(6) 0.2649(3) 0.0264(3) 0.0557(13) Uani 1 1 d . . . . .
H4 H 0.681985 0.289566 -0.011913 0.067 Uiso 1 1 calc R U . . .
C5 C 0.8547(6) 0.0663(3) 0.0829(3) 0.0575(13) Uani 1 1 d . . . . .
C6 C 0.9532(7) 0.0174(3) 0.1031(3) 0.0666(16) Uani 1 1 d . . . . .
H6 H 1.017086 0.032462 0.118287 0.080 Uiso 1 1 calc R U . . .
C7 C 0.9574(8) -0.0534(4) 0.1010(4) 0.078(2) Uani 1 1 d . . . . .
H7 H 1.023987 -0.086820 0.115153 0.093 Uiso 1 1 calc R U . . .
C8 C 0.8658(9) -0.0756(4) 0.0784(4) 0.079(2) Uani 1 1 d . . . . .
H8 H 0.868433 -0.124180 0.077788 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7706(9) -0.0276(4) 0.0568(4) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.708864 -0.043105 0.040029 0.097 Uiso 1 1 calc R U . . .
C10 C 0.7643(7) 0.0435(4) 0.0594(4) 0.0713(17) Uani 1 1 d . . . . .
H10 H 0.697551 0.076586 0.044967 0.086 Uiso 1 1 calc R U . . .
C11 C 0.9866(6) 0.1763(3) 0.0882(3) 0.0559(13) Uani 1 1 d . . . . .
C12 C 1.0541(6) 0.1545(3) 0.1390(3) 0.0599(14) Uani 1 1 d . . . . .
H12 H 1.021792 0.127898 0.176424 0.072 Uiso 1 1 calc R U . . .
C13 C 1.1683(6) 0.1717(4) 0.1351(4) 0.0682(16) Uani 1 1 d . . . . .
H13 H 1.214033 0.156547 0.169964 0.082 Uiso 1 1 calc R U . . .
C14 C 1.2164(7) 0.2103(4) 0.0816(4) 0.0725(17) Uani 1 1 d . . . . .
H14 H 1.294472 0.222188 0.079725 0.087 Uiso 1 1 calc R U . . .
C15 C 1.1502(7) 0.2320(4) 0.0303(4) 0.0659(15) Uani 1 1 d . . . . .
H15 H 1.183480 0.258375 -0.007095 0.079 Uiso 1 1 calc R U . . .
C16 C 1.0361(6) 0.2154(3) 0.0335(3) 0.0594(14) Uani 1 1 d . . . . .
H16 H 0.990952 0.230518 -0.001589 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7399(6) 0.3718(3) 0.1085(3) 0.0585(13) Uani 1 1 d . . . . .
C18 C 0.8529(6) 0.3564(3) 0.1292(3) 0.0614(14) Uani 1 1 d . . . . .
H18 H 0.881606 0.312293 0.148987 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9253(7) 0.4061(4) 0.1211(4) 0.0668(16) Uani 1 1 d . . . . .
H19 H 1.003964 0.395286 0.134708 0.080 Uiso 1 1 calc R U . . .
C20 C 0.8836(8) 0.4700(4) 0.0937(4) 0.0785(19) Uani 1 1 d . . . . .
H20 H 0.932357 0.503756 0.089125 0.094 Uiso 1 1 calc R U . . .
C21 C 0.7708(8) 0.4854(4) 0.0727(5) 0.081(2) Uani 1 1 d . . . . .
H21 H 0.741953 0.529990 0.053876 0.097 Uiso 1 1 calc R U . . .
C22 C 0.6981(7) 0.4358(4) 0.0789(4) 0.0693(16) Uani 1 1 d . . . . .
H22 H 0.621572 0.445927 0.063069 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4887(6) 0.3542(3) 0.1144(3) 0.0581(13) Uani 1 1 d . . . . .
C24 C 0.4321(7) 0.4099(3) 0.1632(4) 0.0670(16) Uani 1 1 d . . . . .
H24 H 0.477474 0.420108 0.194798 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3112(7) 0.4490(4) 0.1644(5) 0.0792(19) Uani 1 1 d . . . . .
H25 H 0.272113 0.485862 0.197648 0.095 Uiso 1 1 calc R U . . .
C26 C 0.2455(7) 0.4351(4) 0.1176(5) 0.0775(19) Uani 1 1 d . . . . .
H26 H 0.163321 0.463907 0.117467 0.093 Uiso 1 1 calc R U . . .
C27 C 0.2984(7) 0.3802(4) 0.0715(5) 0.0771(19) Uani 1 1 d . . . . .
H27 H 0.251934 0.369685 0.040654 0.092 Uiso 1 1 calc R U . . .
C28 C 0.4220(6) 0.3395(3) 0.0699(4) 0.0649(15) Uani 1 1 d . . . . .
H28 H 0.459175 0.301474 0.037771 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8403(6) 0.2030(3) 0.4449(3) 0.0585(14) Uani 1 1 d . . . . .
H29 H 0.910606 0.189485 0.465972 0.070 Uiso 1 1 calc R U . . .
C30 C 0.7679(6) 0.2670(3) 0.4523(3) 0.0621(15) Uani 1 1 d . . . . .
H30 H 0.785573 0.301222 0.478213 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7748(6) 0.0694(3) 0.4524(3) 0.0578(13) Uani 1 1 d . . . . .
C32 C 0.8353(7) 0.0561(4) 0.5064(3) 0.0649(15) Uani 1 1 d . . . . .
H32 H 0.882274 0.087003 0.516451 0.078 Uiso 1 1 calc R U . . .
C33 C 0.8265(7) -0.0029(4) 0.5457(4) 0.0740(18) Uani 1 1 d . . . . .
H33 H 0.868551 -0.012316 0.582649 0.089 Uiso 1 1 calc R U . . .
C34 C 0.7591(8) -0.0479(4) 0.5326(4) 0.0721(17) Uani 1 1 d . . . . .
H34 H 0.754372 -0.088019 0.560145 0.086 Uiso 1 1 calc R U . . .
C35 C 0.6983(8) -0.0345(4) 0.4792(4) 0.0701(17) Uani 1 1 d . . . . .
H35 H 0.651565 -0.065701 0.469624 0.084 Uiso 1 1 calc R U . . .
C36 C 0.7045(7) 0.0242(3) 0.4392(3) 0.0629(15) Uani 1 1 d . . . . .
H36 H 0.660866 0.033690 0.402916 0.075 Uiso 1 1 calc R U . . .
C37 C 0.9569(6) 0.0971(3) 0.3399(3) 0.0569(13) Uani 1 1 d . . . . .
C38 C 1.0569(6) 0.1301(3) 0.3282(3) 0.0606(14) Uani 1 1 d . . . . .
H38 H 1.042407 0.176886 0.344212 0.073 Uiso 1 1 calc R U . . .
C39 C 1.1781(7) 0.0940(4) 0.2928(3) 0.0678(16) Uani 1 1 d . . . . .
H39 H 1.247016 0.115402 0.286991 0.081 Uiso 1 1 calc R U . . .
C40 C 1.1976(7) 0.0281(4) 0.2666(4) 0.0708(17) Uani 1 1 d . . . . .
H40 H 1.279922 0.004020 0.242016 0.085 Uiso 1 1 calc R U . . .
C41 C 1.0967(7) -0.0044(4) 0.2759(4) 0.0678(16) Uani 1 1 d . . . . .
H41 H 1.110270 -0.049909 0.256821 0.081 Uiso 1 1 calc R U . . .
C42 C 0.9778(6) 0.0302(3) 0.3127(3) 0.0612(14) Uani 1 1 d . . . . .
H42 H 0.909689 0.008071 0.319495 0.073 Uiso 1 1 calc R U . . .
C43 C 0.4974(7) 0.3075(3) 0.4864(3) 0.0616(14) Uani 1 1 d . . . . .
C44 C 0.5119(8) 0.2943(4) 0.5535(3) 0.0701(17) Uani 1 1 d . . . . .
H44 H 0.594510 0.277014 0.561807 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4084(9) 0.3059(4) 0.6075(4) 0.081(2) Uani 1 1 d . . . . .
H45 H 0.419708 0.296545 0.653005 0.097 Uiso 1 1 calc R U . . .
C46 C 0.2871(9) 0.3311(4) 0.5965(4) 0.081(2) Uani 1 1 d . . . . .
H46 H 0.215175 0.339375 0.634121 0.097 Uiso 1 1 calc R U . . .
C47 C 0.2729(8) 0.3438(4) 0.5306(4) 0.080(2) Uani 1 1 d . . . . .
H47 H 0.189998 0.360678 0.522582 0.096 Uiso 1 1 calc R U . . .
C48 C 0.3762(7) 0.3328(4) 0.4758(4) 0.0739(18) Uani 1 1 d . . . . .
H48 H 0.364250 0.342496 0.430386 0.089 Uiso 1 1 calc R U . . .
C49 C 0.6351(6) 0.3794(4) 0.3805(4) 0.0666(15) Uani 1 1 d . . . . .
C50 C 0.6201(8) 0.4319(4) 0.4287(4) 0.0786(19) Uani 1 1 d . . . . .
H50 H 0.603272 0.421644 0.476401 0.094 Uiso 1 1 calc R U . . .
C51 C 0.6293(9) 0.4989(4) 0.4083(4) 0.087(2) Uani 1 1 d . . . . .
H51 H 0.620678 0.534359 0.441328 0.104 Uiso 1 1 calc R U . . .
C52 C 0.6514(9) 0.5131(4) 0.3382(5) 0.090(2) Uani 1 1 d . . . . .
H52 H 0.659367 0.558547 0.323491 0.108 Uiso 1 1 calc R U . . .
C53 C 0.6617(9) 0.4636(4) 0.2904(4) 0.081(2) Uani 1 1 d . . . . .
H53 H 0.672933 0.474417 0.242855 0.098 Uiso 1 1 calc R U . . .
C54 C 0.6556(7) 0.3968(4) 0.3126(4) 0.0712(17) Uani 1 1 d . . . . .
H54 H 0.666037 0.361445 0.279134 0.085 Uiso 1 1 calc R U . . .
C55 C 0.3552(6) 0.2271(4) 0.2862(4) 0.0661(15) Uani 1 1 d . . . . .
H55A H 0.354035 0.212002 0.239652 0.079 Uiso 1 1 calc R U . . .
H55B H 0.367842 0.184696 0.314757 0.079 Uiso 1 1 calc R U . . .
C56 C 0.2293(6) 0.2759(4) 0.3171(4) 0.0691(17) Uani 1 1 d . . . . .
C57 C 0.1754(8) 0.2786(5) 0.3859(4) 0.080(2) Uani 1 1 d . . . . .
H57 H 0.217833 0.248802 0.416325 0.096 Uiso 1 1 calc R U . . .
C58 C 0.0580(7) 0.3252(5) 0.4116(5) 0.088(2) Uani 1 1 d . . . . .
H58 H 0.023833 0.329457 0.459871 0.105 Uiso 1 1 calc R U . . .
C59 C -0.0085(8) 0.3649(5) 0.3678(5) 0.095(3) Uani 1 1 d . . . . .
H59 H -0.090402 0.394666 0.385476 0.115 Uiso 1 1 calc R U . . .
C60 C 0.0448(9) 0.3615(5) 0.2971(5) 0.096(3) Uani 1 1 d . . . . .
H60 H -0.000826 0.388440 0.266220 0.115 Uiso 1 1 calc R U . . .
C61 C 0.1639(8) 0.3188(4) 0.2727(5) 0.083(2) Uani 1 1 d . . . . .
H61 H 0.202436 0.318259 0.224947 0.099 Uiso 1 1 calc R U . . .
C62 C 0.5741(7) 0.0556(3) 0.2499(4) 0.0687(16) Uani 1 1 d . U . . .
H62A H 0.488455 0.083616 0.272670 0.082 Uiso 1 1 calc R U . . .
H62B H 0.574447 0.047521 0.201198 0.082 Uiso 1 1 calc R U . . .
C63 C 0.6015(6) -0.0120(3) 0.2839(3) 0.0618(14) Uani 1 1 d D U . . .
C64 C 0.7163(8) -0.0622(3) 0.2643(4) 0.084(2) Uani 1 1 d D U . . .
H64 H 0.783395 -0.053680 0.228754 0.100 Uiso 1 1 calc R U . . .
C65 C 0.7288(10) -0.1263(4) 0.2997(5) 0.106(3) Uani 1 1 d D U . . .
H65 H 0.804365 -0.162944 0.288293 0.128 Uiso 1 1 calc R U . . .
C66 C 0.6258(10) -0.1338(5) 0.3523(5) 0.108(2) Uani 1 1 d D U . . .
H66 H 0.635740 -0.177333 0.375352 0.129 Uiso 1 1 calc R U . . .
C67 C 0.5130(11) -0.0855(5) 0.3738(5) 0.110(3) Uani 1 1 d D U . . .
H67 H 0.446679 -0.092321 0.410775 0.132 Uiso 1 1 calc R U . . .
C68 C 0.5071(9) -0.0266(5) 0.3359(4) 0.091(2) Uani 1 1 d D U . . .
H68 H 0.429267 0.008451 0.346264 0.109 Uiso 1 1 calc R U . . .
C77 C 0.1283(10) 0.7924(5) 0.3408(4) 0.090(2) Uani 1 1 d . . . . .
H77 H 0.120670 0.790317 0.292017 0.108 Uiso 1 1 calc R U . . .
C81 C 0.0063(10) 0.6768(5) 0.1543(5) 0.096(3) Uani 1 1 d . . . . .
H81 H 0.061981 0.709086 0.155632 0.115 Uiso 1 1 calc R U . . .
C88 C 0.4147(9) 0.8832(5) 0.1177(4) 0.092(3) Uani 1 1 d . . . . .
H88 H 0.346993 0.857916 0.135761 0.110 Uiso 1 1 calc R U . . .
C91 C 0.4335(10) 0.6559(5) 0.1672(6) 0.103(3) Uani 1 1 d . . . . .
H91 H 0.364258 0.700168 0.171514 0.124 Uiso 1 1 calc R U . . .
C92 C 0.1676(13) 0.4938(8) 0.4034(8) 0.136(4) Uani 1 1 d . . . . .
H92 H 0.144469 0.448714 0.418019 0.163 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.735(6) . ?
Fe1 P1 2.2376(17) . ?
Fe1 P2 2.2450(17) . ?
Fe1 Cl17 2.4092(13) . ?
Fe1 Se2 2.4176(10) . ?
Fe1 Se1 2.4560(10) . ?
Fe2 C2 1.743(8) . ?
Fe2 P4 2.2282(16) . ?
Fe2 P3 2.2300(17) . ?
Fe2 Cl17 2.3670(16) . ?
Fe2 Se2 2.4363(9) . ?
Fe2 Se1 2.4380(10) . ?
Se1 C55 2.011(7) . ?
Se2 C62 1.997(6) . ?
O1 C1 1.156(7) . ?
O2 C2 1.144(8) . ?
P1 C3 1.815(6) . ?
P1 C5 1.823(6) . ?
P1 C11 1.825(6) . ?
P2 C4 1.824(6) . ?
P2 C23 1.835(6) . ?
P2 C17 1.841(7) . ?
P3 C37 1.820(6) . ?
P3 C29 1.832(6) . ?
P3 C31 1.837(7) . ?
P4 C30 1.818(6) . ?
P4 C43 1.830(7) . ?
P4 C49 1.859(7) . ?
Cl1 C77 1.782(9) . ?
Cl2 C77 1.761(10) . ?
Cl3 C77 1.773(10) . ?
Cl4 C81 1.738(11) . ?
Cl5 C81 1.744(9) . ?
Cl6 C81 1.761(11) . ?
Cl7 C88 1.724(8) . ?
Cl8 C88 1.784(11) . ?
Cl9 C88 1.739(8) . ?
Cl10 C91 1.761(11) . ?
Cl11 C91 1.749(12) . ?
Cl12 C91 1.699(12) . ?
Cl14 C92 1.633(15) . ?
Cl15 C92 1.764(16) . ?
Cl16 C92 1.684(14) . ?
C3 C4 1.317(8) . ?
C5 C10 1.380(9) . ?
C5 C6 1.394(9) . ?
C6 C7 1.383(10) . ?
C7 C8 1.376(12) . ?
C8 C9 1.371(12) . ?
C9 C10 1.385(10) . ?
C11 C12 1.391(8) . ?
C11 C16 1.400(9) . ?
C12 C13 1.386(10) . ?
C13 C14 1.373(11) . ?
C14 C15 1.391(10) . ?
C15 C16 1.381(10) . ?
C17 C18 1.375(9) . ?
C17 C22 1.389(9) . ?
C18 C19 1.402(10) . ?
C19 C20 1.365(11) . ?
C20 C21 1.376(12) . ?
C21 C22 1.404(11) . ?
C23 C28 1.364(9) . ?
C23 C24 1.414(9) . ?
C24 C25 1.371(10) . ?
C25 C26 1.387(12) . ?
C26 C27 1.367(12) . ?
C27 C28 1.405(10) . ?
C29 C30 1.306(9) . ?
C31 C32 1.381(9) . ?
C31 C36 1.394(9) . ?
C32 C33 1.388(10) . ?
C33 C34 1.364(11) . ?
C34 C35 1.374(10) . ?
C35 C36 1.385(10) . ?
C37 C42 1.388(9) . ?
C37 C38 1.398(9) . ?
C38 C39 1.397(10) . ?
C39 C40 1.365(10) . ?
C40 C41 1.403(11) . ?
C41 C42 1.380(10) . ?
C43 C48 1.382(10) . ?
C43 C44 1.392(9) . ?
C44 C45 1.364(11) . ?
C45 C46 1.386(12) . ?
C46 C47 1.366(12) . ?
C47 C48 1.375(11) . ?
C49 C54 1.367(10) . ?
C49 C50 1.391(10) . ?
C50 C51 1.388(12) . ?
C51 C52 1.393(13) . ?
C52 C53 1.356(11) . ?
C53 C54 1.384(11) . ?
C55 C56 1.500(9) . ?
C56 C57 1.362(11) . ?
C56 C61 1.400(11) . ?
C57 C58 1.395(12) . ?
C58 C59 1.370(14) . ?
C59 C60 1.397(14) . ?
C60 C61 1.373(12) . ?
C62 C63 1.464(9) . ?
C63 C68 1.377(8) . ?
C63 C64 1.391(7) . ?
C64 C65 1.413(8) . ?
C65 C66 1.402(9) . ?
C66 C67 1.362(9) . ?
C67 C68 1.355(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
C1 Fe1 P1 90.12(19) . . ?
C1 Fe1 P2 87.9(2) . . ?
P1 Fe1 P2 83.79(6) . . ?
C1 Fe1 Cl17 166.4(2) . . ?
P1 Fe1 Cl17 98.29(5) . . ?
P2 Fe1 Cl17 103.58(6) . . ?
C1 Fe1 Se2 91.91(19) . . ?
P1 Fe1 Se2 93.42(5) . . ?
P2 Fe1 Se2 177.20(6) . . ?
Cl17 Fe1 Se2 76.96(4) . . ?
C1 Fe1 Se1 91.19(19) . . ?
P1 Fe1 Se1 178.14(6) . . ?
P2 Fe1 Se1 94.95(5) . . ?
Cl17 Fe1 Se1 80.66(4) . . ?
Se2 Fe1 Se1 87.84(4) . . ?
C2 Fe2 P4 93.1(2) . . ?
C2 Fe2 P3 94.6(2) . . ?
P4 Fe2 P3 86.39(6) . . ?
C2 Fe2 Cl17 173.4(2) . . ?
P4 Fe2 Cl17 91.29(6) . . ?
P3 Fe2 Cl17 90.65(6) . . ?
C2 Fe2 Se2 98.41(19) . . ?
P4 Fe2 Se2 168.45(7) . . ?
P3 Fe2 Se2 91.41(5) . . ?
Cl17 Fe2 Se2 77.39(4) . . ?
C2 Fe2 Se1 92.9(2) . . ?
P4 Fe2 Se1 92.86(5) . . ?
P3 Fe2 Se1 172.48(6) . . ?
Cl17 Fe2 Se1 81.88(4) . . ?
Se2 Fe2 Se1 87.83(3) . . ?
C55 Se1 Fe2 108.5(2) . . ?
C55 Se1 Fe1 107.44(19) . . ?
Fe2 Se1 Fe1 80.10(3) . . ?
C62 Se2 Fe1 109.8(2) . . ?
C62 Se2 Fe2 118.2(2) . . ?
Fe1 Se2 Fe2 80.90(3) . . ?
C3 P1 C5 106.3(3) . . ?
C3 P1 C11 102.7(3) . . ?
C5 P1 C11 106.6(3) . . ?
C3 P1 Fe1 105.0(2) . . ?
C5 P1 Fe1 116.3(2) . . ?
C11 P1 Fe1 118.35(18) . . ?
C4 P2 C23 103.5(3) . . ?
C4 P2 C17 102.4(3) . . ?
C23 P2 C17 103.6(3) . . ?
C4 P2 Fe1 104.5(2) . . ?
C23 P2 Fe1 116.3(2) . . ?
C17 P2 Fe1 124.0(2) . . ?
C37 P3 C29 102.8(3) . . ?
C37 P3 C31 99.9(3) . . ?
C29 P3 C31 104.1(3) . . ?
C37 P3 Fe2 120.09(19) . . ?
C29 P3 Fe2 107.5(2) . . ?
C31 P3 Fe2 120.2(2) . . ?
C30 P4 C43 102.7(3) . . ?
C30 P4 C49 102.4(3) . . ?
C43 P4 C49 101.8(3) . . ?
C30 P4 Fe2 107.5(2) . . ?
C43 P4 Fe2 116.6(2) . . ?
C49 P4 Fe2 123.3(2) . . ?
Fe2 Cl17 Fe1 82.49(5) . . ?
O1 C1 Fe1 178.0(5) . . ?
O2 C2 Fe2 178.0(6) . . ?
C4 C3 P1 117.0(4) . . ?
C3 C4 P2 117.8(4) . . ?
C10 C5 C6 119.5(6) . . ?
C10 C5 P1 117.9(5) . . ?
C6 C5 P1 122.2(5) . . ?
C7 C6 C5 119.6(7) . . ?
C8 C7 C6 120.4(7) . . ?
C9 C8 C7 120.0(7) . . ?
C8 C9 C10 120.2(7) . . ?
C5 C10 C9 120.2(7) . . ?
C12 C11 C16 119.0(6) . . ?
C12 C11 P1 121.1(5) . . ?
C16 C11 P1 119.7(4) . . ?
C13 C12 C11 120.0(6) . . ?
C14 C13 C12 120.9(6) . . ?
C13 C14 C15 119.6(7) . . ?
C16 C15 C14 120.1(7) . . ?
C15 C16 C11 120.3(6) . . ?
C18 C17 C22 120.4(6) . . ?
C18 C17 P2 119.4(5) . . ?
C22 C17 P2 119.9(5) . . ?
C17 C18 C19 119.7(6) . . ?
C20 C19 C18 120.5(7) . . ?
C19 C20 C21 120.0(7) . . ?
C20 C21 C22 120.6(7) . . ?
C17 C22 C21 118.8(7) . . ?
C28 C23 C24 119.7(6) . . ?
C28 C23 P2 121.9(5) . . ?
C24 C23 P2 118.4(5) . . ?
C25 C24 C23 119.4(7) . . ?
C24 C25 C26 120.6(7) . . ?
C27 C26 C25 120.3(7) . . ?
C26 C27 C28 119.7(7) . . ?
C23 C28 C27 120.3(7) . . ?
C30 C29 P3 118.1(5) . . ?
C29 C30 P4 119.0(5) . . ?
C32 C31 C36 119.7(6) . . ?
C32 C31 P3 119.7(5) . . ?
C36 C31 P3 120.2(4) . . ?
C31 C32 C33 119.0(6) . . ?
C34 C33 C32 121.7(6) . . ?
C33 C34 C35 119.3(7) . . ?
C34 C35 C36 120.5(7) . . ?
C35 C36 C31 119.8(6) . . ?
C42 C37 C38 119.4(6) . . ?
C42 C37 P3 120.2(5) . . ?
C38 C37 P3 120.4(5) . . ?
C39 C38 C37 119.9(6) . . ?
C40 C39 C38 120.1(7) . . ?
C39 C40 C41 120.4(7) . . ?
C42 C41 C40 119.7(6) . . ?
C41 C42 C37 120.5(6) . . ?
C48 C43 C44 118.6(6) . . ?
C48 C43 P4 119.3(5) . . ?
C44 C43 P4 122.1(6) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 C46 120.7(8) . . ?
C47 C46 C45 118.8(8) . . ?
C46 C47 C48 121.3(8) . . ?
C47 C48 C43 120.2(7) . . ?
C54 C49 C50 117.6(7) . . ?
C54 C49 P4 124.2(5) . . ?
C50 C49 P4 118.2(6) . . ?
C51 C50 C49 121.1(8) . . ?
C50 C51 C52 118.4(7) . . ?
C53 C52 C51 121.6(8) . . ?
C52 C53 C54 118.2(8) . . ?
C49 C54 C53 122.9(6) . . ?
C56 C55 Se1 113.0(5) . . ?
C57 C56 C61 119.3(7) . . ?
C57 C56 C55 122.7(7) . . ?
C61 C56 C55 118.0(7) . . ?
C56 C57 C58 120.0(8) . . ?
C59 C58 C57 120.6(8) . . ?
C58 C59 C60 119.7(8) . . ?
C61 C60 C59 119.3(9) . . ?
C60 C61 C56 120.9(8) . . ?
C63 C62 Se2 111.0(4) . . ?
C68 C63 C64 119.4(7) . . ?
C68 C63 C62 117.8(6) . . ?
C64 C63 C62 122.7(7) . . ?
C63 C64 C65 117.1(8) . . ?
C66 C65 C64 117.6(9) . . ?
C67 C66 C65 127.0(10) . . ?
C68 C67 C66 111.6(10) . . ?
C67 C68 C63 127.2(10) . . ?
Cl2 C77 Cl3 108.7(5) . . ?
Cl2 C77 Cl1 108.9(5) . . ?
Cl3 C77 Cl1 109.3(5) . . ?
Cl4 C81 Cl5 111.3(6) . . ?
Cl4 C81 Cl6 113.0(6) . . ?
Cl5 C81 Cl6 108.7(5) . . ?
Cl7 C88 Cl9 112.4(5) . . ?
Cl7 C88 Cl8 110.1(5) . . ?
Cl9 C88 Cl8 106.2(5) . . ?
Cl12 C91 Cl11 115.2(7) . . ?
Cl12 C91 Cl10 108.7(7) . . ?
Cl11 C91 Cl10 106.5(6) . . ?
Cl14 C92 Cl16 116.2(10) . . ?
Cl14 C92 Cl15 111.4(8) . . ?
Cl16 C92 Cl15 110.4(9) . . ?

_refine_diff_density_max         1.665
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_181201e
_database_code_depnum_ccdc_archive 'CCDC 2313755'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H58 Fe2 O2 P4 Se3'
_chemical_formula_weight         1379.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      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                   23.121(2)
_cell_length_b                   14.3052(11)
_cell_length_c                   20.9130(16)
_cell_angle_alpha                90
_cell_angle_beta                 116.972(4)
_cell_angle_gamma                90
_cell_volume                     6164.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5317
_cell_measurement_theta_min      2.276
_cell_measurement_theta_max      25.957

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    2.390
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4884
_exptl_absorpt_correction_T_max  0.5978
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15163
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.275
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_point_group_measured_fraction_full 0.713
_reflns_number_total             7744
_reflns_number_gt                6272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_max     0.429
_reflns_Friedel_fraction_full    0.429

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0001P)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 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.006(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7744
_refine_ls_number_parameters     712
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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
Se1 Se 0.22477(3) 0.80555(4) 0.20252(3) 0.03350(17) Uani 1 1 d . . . . .
Se2 Se 0.32916(3) 0.64271(4) 0.20578(4) 0.03474(16) Uani 1 1 d . . . . .
Se3 Se 0.35740(3) 0.76719(5) 0.32630(3) 0.03566(17) Uani 1 1 d . . . . .
Fe1 Fe 0.32844(5) 0.81035(5) 0.20010(5) 0.0295(2) Uani 1 1 d . . . . .
Fe2 Fe 0.26347(4) 0.66209(6) 0.26877(5) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.2670(2) 0.8172(3) 0.0445(3) 0.0545(13) Uani 1 1 d . . . . .
O2 O 0.1532(3) 0.5517(4) 0.1729(3) 0.0759(17) Uani 1 1 d . . . . .
P1 P 0.33355(9) 0.96455(10) 0.20824(10) 0.0338(4) Uani 1 1 d . . . . .
P2 P 0.42607(8) 0.82264(12) 0.20434(9) 0.0351(4) Uani 1 1 d . . . . .
P3 P 0.31597(9) 0.55125(12) 0.34800(9) 0.0374(4) Uani 1 1 d . . . . .
P4 P 0.23226(8) 0.71075(12) 0.34902(9) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.2924(3) 0.8164(4) 0.1068(4) 0.0379(16) Uani 1 1 d . . . . .
C2 C 0.1972(3) 0.5947(5) 0.2131(4) 0.0434(18) Uani 1 1 d . . . . .
C3 C 0.1564(3) 0.7879(5) 0.1023(4) 0.0474(19) Uani 1 1 d . . . . .
H3A H 0.156422 0.841965 0.074283 0.057 Uiso 1 1 calc R U . . .
H3B H 0.167604 0.733839 0.082172 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0894(3) 0.7747(5) 0.0941(4) 0.0428(17) Uani 1 1 d . . . . .
C5 C 0.0523(4) 0.6971(6) 0.0621(4) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.070573 0.649449 0.046908 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0100(4) 0.6869(6) 0.0518(4) 0.073(3) Uani 1 1 d . . . . .
H6 H -0.033416 0.633379 0.029878 0.087 Uiso 1 1 calc R U . . .
C7 C -0.0383(4) 0.7562(6) 0.0740(4) 0.065(2) Uani 1 1 d . . . . .
H7 H -0.080752 0.750371 0.067235 0.078 Uiso 1 1 calc R U . . .
C8 C -0.0022(4) 0.8341(6) 0.1064(5) 0.069(2) Uani 1 1 d . . . . .
H8 H -0.020653 0.881311 0.121675 0.083 Uiso 1 1 calc R U . . .
C9 C 0.0607(4) 0.8439(5) 0.1167(4) 0.058(2) Uani 1 1 d . . . . .
H9 H 0.084076 0.897362 0.138871 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2807(4) 0.5904(4) 0.1040(4) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.235698 0.610470 0.082470 0.059 Uiso 1 1 calc R U . . .
H10B H 0.300224 0.613345 0.074672 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2842(4) 0.4875(5) 0.1080(4) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.3426(5) 0.4391(5) 0.1351(5) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.381246 0.471804 0.149054 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3441(6) 0.3432(7) 0.1415(5) 0.095(3) Uani 1 1 d . . . . .
H13 H 0.383794 0.312428 0.160484 0.114 Uiso 1 1 calc R U . . .
C14 C 0.2889(9) 0.2928(7) 0.1209(6) 0.109(5) Uani 1 1 d . . . . .
H14 H 0.290453 0.228042 0.125448 0.131 Uiso 1 1 calc R U . . .
C15 C 0.2310(7) 0.3393(8) 0.0932(6) 0.098(4) Uani 1 1 d . . . . .
H15 H 0.192593 0.305816 0.078428 0.117 Uiso 1 1 calc R U . . .
C16 C 0.2289(5) 0.4353(6) 0.0869(4) 0.068(2) Uani 1 1 d . . . . .
H16 H 0.188923 0.465405 0.067855 0.082 Uiso 1 1 calc R U . . .
C17 C 0.3852(3) 0.9988(5) 0.1677(3) 0.0413(17) Uani 1 1 d . . . . .
H17 H 0.382928 1.058772 0.149585 0.050 Uiso 1 1 calc R U . . .
C18 C 0.4256(3) 0.9369(5) 0.1648(4) 0.0436(18) Uani 1 1 d . . . . .
H18 H 0.452552 0.950267 0.143765 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2581(3) 1.0251(4) 0.1551(4) 0.0377(16) Uani 1 1 d . . . . .
C20 C 0.2384(4) 1.0460(5) 0.0833(4) 0.0495(19) Uani 1 1 d . . . . .
H20 H 0.265763 1.031929 0.062954 0.059 Uiso 1 1 calc R U . . .
C21 C 0.1793(5) 1.0872(6) 0.0416(5) 0.072(3) Uani 1 1 d . . . . .
H21 H 0.167277 1.100622 -0.006322 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1381(4) 1.1086(6) 0.0700(6) 0.079(3) Uani 1 1 d . . . . .
H22 H 0.098491 1.137185 0.041695 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1552(4) 1.0881(5) 0.1398(6) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.127107 1.102034 0.159186 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2154(4) 1.0458(4) 0.1826(4) 0.053(2) Uani 1 1 d . . . . .
H24 H 0.226645 1.031486 0.230214 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3696(3) 1.0295(4) 0.2927(4) 0.0392(17) Uani 1 1 d . . . . .
C26 C 0.3539(3) 1.1212(5) 0.2990(4) 0.0499(19) Uani 1 1 d . . . . .
H26 H 0.322089 1.152078 0.259588 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3855(4) 1.1670(5) 0.3642(5) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.374239 1.228369 0.368176 0.079 Uiso 1 1 calc R U . . .
C28 C 0.4328(4) 1.1239(6) 0.4226(5) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.452853 1.155276 0.466157 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4509(4) 1.0341(5) 0.4170(4) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.484274 1.005100 0.456240 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4189(3) 0.9870(5) 0.3523(4) 0.0444(18) Uani 1 1 d . . . . .
H30 H 0.430702 0.925814 0.348639 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5020(3) 0.8291(5) 0.2872(4) 0.0444(18) Uani 1 1 d . . . . .
C32 C 0.5149(4) 0.7631(6) 0.3410(4) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.485251 0.715896 0.335061 0.075 Uiso 1 1 calc R U . . .
C33 C 0.5737(5) 0.7692(8) 0.4044(5) 0.091(3) Uani 1 1 d . . . . .
H33 H 0.583188 0.724585 0.440054 0.109 Uiso 1 1 calc R U . . .
C34 C 0.6161(5) 0.8376(9) 0.4144(5) 0.095(3) Uani 1 1 d . . . . .
H34 H 0.654524 0.839951 0.456924 0.114 Uiso 1 1 calc R U . . .
C35 C 0.6043(4) 0.9025(8) 0.3644(7) 0.096(3) Uani 1 1 d . . . . .
H35 H 0.634140 0.950172 0.372230 0.115 Uiso 1 1 calc R U . . .
C36 C 0.5470(4) 0.8990(6) 0.3002(5) 0.072(2) Uani 1 1 d . . . . .
H36 H 0.538976 0.944640 0.265541 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4456(3) 0.7381(5) 0.1514(4) 0.0385(17) Uani 1 1 d . . . . .
C38 C 0.4825(4) 0.6594(5) 0.1857(5) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.499031 0.652612 0.235074 0.074 Uiso 1 1 calc R U . . .
C39 C 0.4944(4) 0.5915(6) 0.1456(6) 0.076(3) Uani 1 1 d . . . . .
H39 H 0.519451 0.539502 0.168281 0.091 Uiso 1 1 calc R U . . .
C40 C 0.4691(4) 0.6013(6) 0.0722(6) 0.072(3) Uani 1 1 d . . . . .
H40 H 0.476511 0.555360 0.045369 0.087 Uiso 1 1 calc R U . . .
C41 C 0.4335(4) 0.6773(6) 0.0392(4) 0.063(2) Uani 1 1 d . . . . .
H41 H 0.417651 0.684594 -0.010077 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4207(4) 0.7443(5) 0.0787(4) 0.055(2) Uani 1 1 d . . . . .
H42 H 0.394446 0.794960 0.055102 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3234(3) 0.5891(5) 0.4343(4) 0.0466(18) Uani 1 1 d . . . . .
H43 H 0.353255 0.561220 0.476666 0.056 Uiso 1 1 calc R U . . .
C44 C 0.2860(3) 0.6563(5) 0.4353(4) 0.0464(18) Uani 1 1 d . . . . .
H44 H 0.286382 0.675891 0.477883 0.056 Uiso 1 1 calc R U . . .
C45 C 0.2774(3) 0.4365(4) 0.3373(4) 0.0370(17) Uani 1 1 d . . . . .
C46 C 0.2501(4) 0.3935(5) 0.2709(4) 0.0517(19) Uani 1 1 d . . . . .
H46 H 0.250654 0.423921 0.231950 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2218(4) 0.3062(5) 0.2613(5) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.203240 0.278788 0.216063 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2212(4) 0.2602(6) 0.3182(5) 0.072(2) Uani 1 1 d . . . . .
H48 H 0.202380 0.201279 0.311728 0.086 Uiso 1 1 calc R U . . .
C49 C 0.2480(5) 0.3006(6) 0.3843(6) 0.078(3) Uani 1 1 d . . . . .
H49 H 0.247301 0.269099 0.422827 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2764(4) 0.3881(5) 0.3946(4) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.294805 0.414850 0.440067 0.069 Uiso 1 1 calc R U . . .
C51 C 0.3989(3) 0.5171(5) 0.3676(4) 0.0433(18) Uani 1 1 d . . . . .
C52 C 0.4091(4) 0.4475(6) 0.3276(4) 0.070(2) Uani 1 1 d . . . . .
H52 H 0.373859 0.415971 0.292387 0.085 Uiso 1 1 calc R U . . .
C53 C 0.4724(5) 0.4247(7) 0.3400(5) 0.085(3) Uani 1 1 d . . . . .
H53 H 0.478835 0.378297 0.312770 0.103 Uiso 1 1 calc R U . . .
C54 C 0.5225(5) 0.4683(8) 0.3899(6) 0.094(3) Uani 1 1 d . . . . .
H54 H 0.564172 0.452521 0.397702 0.112 Uiso 1 1 calc R U . . .
C55 C 0.5137(4) 0.5379(6) 0.4310(5) 0.077(3) Uani 1 1 d . . . . .
H55 H 0.549505 0.567514 0.466995 0.093 Uiso 1 1 calc R U . . .
C56 C 0.4514(4) 0.5631(5) 0.4184(4) 0.056(2) Uani 1 1 d . . . . .
H56 H 0.445425 0.611426 0.444496 0.068 Uiso 1 1 calc R U . . .
C57 C 0.1502(3) 0.6830(5) 0.3383(4) 0.0406(17) Uani 1 1 d . . . . .
C58 C 0.0993(3) 0.6778(5) 0.2716(4) 0.0505(19) Uani 1 1 d . . . . .
H58 H 0.106494 0.682982 0.231383 0.061 Uiso 1 1 calc R U . . .
C59 C 0.0367(4) 0.6649(6) 0.2631(5) 0.067(2) Uani 1 1 d . . . . .
H59 H 0.002159 0.661413 0.217256 0.080 Uiso 1 1 calc R U . . .
C60 C 0.0256(4) 0.6572(7) 0.3213(6) 0.080(3) Uani 1 1 d . . . . .
H60 H -0.016298 0.648128 0.315675 0.096 Uiso 1 1 calc R U . . .
C61 C 0.0766(5) 0.6629(8) 0.3880(6) 0.100(4) Uani 1 1 d . . . . .
H61 H 0.069198 0.657532 0.427949 0.120 Uiso 1 1 calc R U . . .
C62 C 0.1391(4) 0.6766(6) 0.3977(5) 0.075(3) Uani 1 1 d . . . . .
H62 H 0.173345 0.681395 0.443705 0.090 Uiso 1 1 calc R U . . .
C63 C 0.2356(4) 0.8348(5) 0.3726(4) 0.0441(18) Uani 1 1 d . . . . .
C64 C 0.1827(5) 0.8917(5) 0.3392(5) 0.063(2) Uani 1 1 d . . . . .
H64 H 0.144026 0.866621 0.304588 0.075 Uiso 1 1 calc R U . . .
C65 C 0.1855(6) 0.9864(7) 0.3559(6) 0.087(3) Uani 1 1 d . . . . .
H65 H 0.149356 1.024316 0.331985 0.104 Uiso 1 1 calc R U . . .
C66 C 0.2412(7) 1.0227(7) 0.4072(6) 0.097(4) Uani 1 1 d . . . . .
H66 H 0.242750 1.085410 0.419543 0.117 Uiso 1 1 calc R U . . .
C67 C 0.2953(6) 0.9681(7) 0.4411(6) 0.085(3) Uani 1 1 d . . . . .
H67 H 0.333815 0.994424 0.474957 0.102 Uiso 1 1 calc R U . . .
C68 C 0.2930(4) 0.8737(5) 0.4251(4) 0.058(2) Uani 1 1 d . . . . .
H68 H 0.329447 0.836451 0.449229 0.070 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 C3 1.988(7) . ?
Se1 Fe2 2.4099(11) . ?
Se1 Fe1 2.4215(11) . ?
Se2 C10 2.044(7) . ?
Se2 Fe1 2.4007(10) . ?
Se2 Fe2 2.4360(10) . ?
Se3 Fe2 2.4605(11) . ?
Se3 Fe1 2.4883(11) . ?
Fe1 C1 1.741(8) . ?
Fe1 P1 2.2116(17) . ?
Fe1 P2 2.225(2) . ?
Fe2 C2 1.736(7) . ?
Fe2 P3 2.215(2) . ?
Fe2 P4 2.2183(18) . ?
O1 C1 1.162(8) . ?
O2 C2 1.160(8) . ?
P1 C19 1.809(7) . ?
P1 C17 1.816(6) . ?
P1 C25 1.827(7) . ?
P2 C31 1.825(8) . ?
P2 C37 1.830(7) . ?
P2 C18 1.830(7) . ?
P3 C43 1.816(7) . ?
P3 C45 1.833(6) . ?
P3 C51 1.836(7) . ?
P4 C63 1.834(7) . ?
P4 C44 1.837(7) . ?
P4 C57 1.849(6) . ?
C3 C4 1.492(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.376(9) . ?
C4 C9 1.389(9) . ?
C5 C6 1.366(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.476(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.370(10) . ?
C11 C12 1.389(11) . ?
C12 C13 1.377(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(13) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.310(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.381(9) . ?
C19 C20 1.392(9) . ?
C20 C21 1.376(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.385(8) . ?
C25 C30 1.390(9) . ?
C26 C27 1.384(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.363(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.388(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.378(10) . ?
C31 C32 1.393(10) . ?
C32 C33 1.407(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.332(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.331(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.362(9) . ?
C37 C38 1.398(10) . ?
C38 C39 1.389(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.348(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.299(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.381(9) . ?
C45 C50 1.394(9) . ?
C46 C47 1.380(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.366(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.361(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.384(10) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C56 1.365(10) . ?
C51 C52 1.388(10) . ?
C52 C53 1.404(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.313(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.389(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.389(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.359(9) . ?
C57 C62 1.382(10) . ?
C58 C59 1.390(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.358(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.361(12) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(11) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C64 1.369(10) . ?
C63 C68 1.397(10) . ?
C64 C65 1.393(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.350(14) . ?
C65 H65 0.9300 . ?
C66 C67 1.369(14) . ?
C66 H66 0.9300 . ?
C67 C68 1.385(11) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Se1 Fe2 114.1(2) . . ?
C3 Se1 Fe1 107.63(19) . . ?
Fe2 Se1 Fe1 85.59(3) . . ?
C10 Se2 Fe1 109.01(18) . . ?
C10 Se2 Fe2 115.0(2) . . ?
Fe1 Se2 Fe2 85.47(3) . . ?
Fe2 Se3 Fe1 83.10(3) . . ?
C1 Fe1 P1 91.1(2) . . ?
C1 Fe1 P2 90.1(2) . . ?
P1 Fe1 P2 84.28(7) . . ?
C1 Fe1 Se2 95.4(2) . . ?
P1 Fe1 Se2 173.54(7) . . ?
P2 Fe1 Se2 95.32(6) . . ?
C1 Fe1 Se1 92.8(2) . . ?
P1 Fe1 Se1 92.61(6) . . ?
P2 Fe1 Se1 175.75(7) . . ?
Se2 Fe1 Se1 87.44(4) . . ?
C1 Fe1 Se3 164.2(2) . . ?
P1 Fe1 Se3 100.76(6) . . ?
P2 Fe1 Se3 101.38(6) . . ?
Se2 Fe1 Se3 72.98(3) . . ?
Se1 Fe1 Se3 76.32(3) . . ?
C2 Fe2 P3 97.0(2) . . ?
C2 Fe2 P4 101.0(2) . . ?
P3 Fe2 P4 85.10(7) . . ?
C2 Fe2 Se1 95.9(2) . . ?
P3 Fe2 Se1 166.92(7) . . ?
P4 Fe2 Se1 90.25(6) . . ?
C2 Fe2 Se2 98.7(2) . . ?
P3 Fe2 Se2 93.35(5) . . ?
P4 Fe2 Se2 160.30(6) . . ?
Se1 Fe2 Se2 86.91(3) . . ?
C2 Fe2 Se3 169.1(2) . . ?
P3 Fe2 Se3 90.51(6) . . ?
P4 Fe2 Se3 87.49(6) . . ?
Se1 Fe2 Se3 77.06(3) . . ?
Se2 Fe2 Se3 72.87(3) . . ?
C19 P1 C17 103.9(3) . . ?
C19 P1 C25 103.9(3) . . ?
C17 P1 C25 101.8(3) . . ?
C19 P1 Fe1 115.3(2) . . ?
C17 P1 Fe1 104.9(2) . . ?
C25 P1 Fe1 124.5(2) . . ?
C31 P2 C37 102.3(3) . . ?
C31 P2 C18 100.9(3) . . ?
C37 P2 C18 105.6(3) . . ?
C31 P2 Fe1 124.3(2) . . ?
C37 P2 Fe1 116.6(2) . . ?
C18 P2 Fe1 104.8(2) . . ?
C43 P3 C45 102.2(3) . . ?
C43 P3 C51 103.8(3) . . ?
C45 P3 C51 100.9(3) . . ?
C43 P3 Fe2 107.6(2) . . ?
C45 P3 Fe2 118.6(2) . . ?
C51 P3 Fe2 121.4(2) . . ?
C63 P4 C44 102.7(3) . . ?
C63 P4 C57 99.0(3) . . ?
C44 P4 C57 103.2(3) . . ?
C63 P4 Fe2 121.2(2) . . ?
C44 P4 Fe2 107.6(2) . . ?
C57 P4 Fe2 120.6(2) . . ?
O1 C1 Fe1 177.3(6) . . ?
O2 C2 Fe2 176.5(7) . . ?
C4 C3 Se1 115.1(5) . . ?
C4 C3 H3A 108.5 . . ?
Se1 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
Se1 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C5 C4 C9 116.9(6) . . ?
C5 C4 C3 122.9(6) . . ?
C9 C4 C3 120.2(7) . . ?
C6 C5 C4 122.8(7) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 119.9(8) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 121.5(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 120.5(7) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 Se2 108.5(5) . . ?
C11 C10 H10A 110.0 . . ?
Se2 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
Se2 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C16 C11 C12 116.9(7) . . ?
C16 C11 C10 120.4(8) . . ?
C12 C11 C10 122.7(7) . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 121.5(11) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.4(11) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 120.7(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 121.7(10) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 P1 118.3(5) . . ?
C18 C17 H17 120.8 . . ?
P1 C17 H17 120.8 . . ?
C17 C18 P2 116.1(5) . . ?
C17 C18 H18 122.0 . . ?
P2 C18 H18 122.0 . . ?
C24 C19 C20 117.3(6) . . ?
C24 C19 P1 121.3(6) . . ?
C20 C19 P1 121.2(5) . . ?
C21 C20 C19 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.9(9) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.0(8) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 118.2(7) . . ?
C26 C25 P1 123.4(6) . . ?
C30 C25 P1 118.2(5) . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.2(7) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.0(8) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.2(7) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 121.4(7) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 117.7(7) . . ?
C36 C31 P2 122.6(6) . . ?
C32 C31 P2 119.6(6) . . ?
C31 C32 C33 118.7(8) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C34 C33 C32 121.4(9) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.8(10) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 121.3(9) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C42 C37 C38 118.4(7) . . ?
C42 C37 P2 122.4(6) . . ?
C38 C37 P2 118.8(5) . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.0(9) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.3(8) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.9(8) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.6(8) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 P3 118.2(5) . . ?
C44 C43 H43 120.9 . . ?
P3 C43 H43 120.9 . . ?
C43 C44 P4 117.2(5) . . ?
C43 C44 H44 121.4 . . ?
P4 C44 H44 121.4 . . ?
C46 C45 C50 117.6(6) . . ?
C46 C45 P3 119.9(5) . . ?
C50 C45 P3 122.5(6) . . ?
C47 C46 C45 121.4(7) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C48 C47 C46 120.0(8) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.0(8) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.5(8) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.5(8) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C56 C51 C52 118.7(7) . . ?
C56 C51 P3 121.1(6) . . ?
C52 C51 P3 120.1(6) . . ?
C51 C52 C53 120.2(8) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.4(9) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.6(9) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.8(9) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C51 C56 C55 120.2(8) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C62 119.5(7) . . ?
C58 C57 P4 119.9(5) . . ?
C62 C57 P4 120.3(6) . . ?
C57 C58 C59 120.3(7) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 120.5(8) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C61 119.0(8) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C60 C61 C62 121.6(8) . . ?
C60 C61 H61 119.2 . . ?
C62 C61 H61 119.2 . . ?
C61 C62 C57 119.1(8) . . ?
C61 C62 H62 120.4 . . ?
C57 C62 H62 120.4 . . ?
C64 C63 C68 118.3(7) . . ?
C64 C63 P4 121.3(6) . . ?
C68 C63 P4 120.5(6) . . ?
C63 C64 C65 121.4(9) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 119.5(10) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 120.6(9) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C66 C67 C68 120.3(10) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C63 119.8(9) . . ?
C67 C68 H68 120.1 . . ?
C63 C68 H68 120.1 . . ?

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
Se1 C3 C4 C5 -122.3(7) . . . . ?
Se1 C3 C4 C9 60.3(8) . . . . ?
C9 C4 C5 C6 0.5(11) . . . . ?
C3 C4 C5 C6 -177.0(7) . . . . ?
C4 C5 C6 C7 -0.2(13) . . . . ?
C5 C6 C7 C8 -0.2(13) . . . . ?
C6 C7 C8 C9 0.1(13) . . . . ?
C7 C8 C9 C4 0.2(12) . . . . ?
C5 C4 C9 C8 -0.5(11) . . . . ?
C3 C4 C9 C8 177.0(7) . . . . ?
Se2 C10 C11 C16 116.5(7) . . . . ?
Se2 C10 C11 C12 -61.0(8) . . . . ?
C16 C11 C12 C13 -1.3(11) . . . . ?
C10 C11 C12 C13 176.3(7) . . . . ?
C11 C12 C13 C14 0.9(14) . . . . ?
C12 C13 C14 C15 0.0(16) . . . . ?
C13 C14 C15 C16 -0.4(16) . . . . ?
C12 C11 C16 C15 0.9(12) . . . . ?
C10 C11 C16 C15 -176.8(7) . . . . ?
C14 C15 C16 C11 0.0(14) . . . . ?
C19 P1 C17 C18 -144.0(5) . . . . ?
C25 P1 C17 C18 108.2(6) . . . . ?
Fe1 P1 C17 C18 -22.6(6) . . . . ?
P1 C17 C18 P2 -1.3(8) . . . . ?
C31 P2 C18 C17 -105.6(6) . . . . ?
C37 P2 C18 C17 148.2(5) . . . . ?
Fe1 P2 C18 C17 24.5(6) . . . . ?
C17 P1 C19 C24 -155.8(5) . . . . ?
C25 P1 C19 C24 -49.6(6) . . . . ?
Fe1 P1 C19 C24 90.1(5) . . . . ?
C17 P1 C19 C20 29.3(6) . . . . ?
C25 P1 C19 C20 135.5(5) . . . . ?
Fe1 P1 C19 C20 -84.9(5) . . . . ?
C24 C19 C20 C21 1.1(10) . . . . ?
P1 C19 C20 C21 176.2(5) . . . . ?
C19 C20 C21 C22 -0.1(11) . . . . ?
C20 C21 C22 C23 -0.8(13) . . . . ?
C21 C22 C23 C24 0.6(12) . . . . ?
C20 C19 C24 C23 -1.3(9) . . . . ?
P1 C19 C24 C23 -176.4(5) . . . . ?
C22 C23 C24 C19 0.5(11) . . . . ?
C19 P1 C25 C26 -22.4(6) . . . . ?
C17 P1 C25 C26 85.3(6) . . . . ?
Fe1 P1 C25 C26 -157.1(5) . . . . ?
C19 P1 C25 C30 162.7(5) . . . . ?
C17 P1 C25 C30 -89.6(5) . . . . ?
Fe1 P1 C25 C30 27.9(6) . . . . ?
C30 C25 C26 C27 -2.1(10) . . . . ?
P1 C25 C26 C27 -177.1(5) . . . . ?
C25 C26 C27 C28 0.8(12) . . . . ?
C26 C27 C28 C29 1.4(12) . . . . ?
C27 C28 C29 C30 -2.3(11) . . . . ?
C28 C29 C30 C25 1.0(10) . . . . ?
C26 C25 C30 C29 1.2(9) . . . . ?
P1 C25 C30 C29 176.4(5) . . . . ?
C37 P2 C31 C36 97.9(6) . . . . ?
C18 P2 C31 C36 -10.9(7) . . . . ?
Fe1 P2 C31 C36 -127.4(5) . . . . ?
C37 P2 C31 C32 -84.2(6) . . . . ?
C18 P2 C31 C32 167.0(6) . . . . ?
Fe1 P2 C31 C32 50.5(7) . . . . ?
C36 C31 C32 C33 -2.0(11) . . . . ?
P2 C31 C32 C33 179.9(6) . . . . ?
C31 C32 C33 C34 1.5(14) . . . . ?
C32 C33 C34 C35 -0.2(17) . . . . ?
C33 C34 C35 C36 -0.5(17) . . . . ?
C32 C31 C36 C35 1.4(12) . . . . ?
P2 C31 C36 C35 179.4(7) . . . . ?
C34 C35 C36 C31 -0.1(15) . . . . ?
C31 P2 C37 C42 -145.4(6) . . . . ?
C18 P2 C37 C42 -40.2(7) . . . . ?
Fe1 P2 C37 C42 75.7(6) . . . . ?
C31 P2 C37 C38 40.6(6) . . . . ?
C18 P2 C37 C38 145.8(6) . . . . ?
Fe1 P2 C37 C38 -98.3(6) . . . . ?
C42 C37 C38 C39 1.8(11) . . . . ?
P2 C37 C38 C39 176.0(6) . . . . ?
C37 C38 C39 C40 -0.9(12) . . . . ?
C38 C39 C40 C41 1.0(13) . . . . ?
C39 C40 C41 C42 -2.0(13) . . . . ?
C38 C37 C42 C41 -2.8(11) . . . . ?
P2 C37 C42 C41 -176.9(6) . . . . ?
C40 C41 C42 C37 3.0(12) . . . . ?
C45 P3 C43 C44 -108.6(6) . . . . ?
C51 P3 C43 C44 146.8(6) . . . . ?
Fe2 P3 C43 C44 17.0(6) . . . . ?
P3 C43 C44 P4 -3.4(8) . . . . ?
C63 P4 C44 C43 -140.7(6) . . . . ?
C57 P4 C44 C43 116.7(6) . . . . ?
Fe2 P4 C44 C43 -11.8(6) . . . . ?
C43 P3 C45 C46 165.3(6) . . . . ?
C51 P3 C45 C46 -87.9(6) . . . . ?
Fe2 P3 C45 C46 47.3(6) . . . . ?
C43 P3 C45 C50 -17.0(6) . . . . ?
C51 P3 C45 C50 89.9(6) . . . . ?
Fe2 P3 C45 C50 -135.0(5) . . . . ?
C50 C45 C46 C47 0.8(11) . . . . ?
P3 C45 C46 C47 178.7(6) . . . . ?
C45 C46 C47 C48 -0.7(13) . . . . ?
C46 C47 C48 C49 0.4(14) . . . . ?
C47 C48 C49 C50 -0.3(14) . . . . ?
C48 C49 C50 C45 0.4(13) . . . . ?
C46 C45 C50 C49 -0.7(11) . . . . ?
P3 C45 C50 C49 -178.5(6) . . . . ?
C43 P3 C51 C56 -34.1(7) . . . . ?
C45 P3 C51 C56 -139.6(6) . . . . ?
Fe2 P3 C51 C56 86.9(6) . . . . ?
C43 P3 C51 C52 150.1(6) . . . . ?
C45 P3 C51 C52 44.6(7) . . . . ?
Fe2 P3 C51 C52 -88.9(6) . . . . ?
C56 C51 C52 C53 0.8(12) . . . . ?
P3 C51 C52 C53 176.7(7) . . . . ?
C51 C52 C53 C54 0.4(15) . . . . ?
C52 C53 C54 C55 -0.1(16) . . . . ?
C53 C54 C55 C56 -1.5(15) . . . . ?
C52 C51 C56 C55 -2.4(11) . . . . ?
P3 C51 C56 C55 -178.2(6) . . . . ?
C54 C55 C56 C51 2.7(12) . . . . ?
C63 P4 C57 C58 100.9(6) . . . . ?
C44 P4 C57 C58 -153.7(6) . . . . ?
Fe2 P4 C57 C58 -33.8(7) . . . . ?
C63 P4 C57 C62 -72.7(7) . . . . ?
C44 P4 C57 C62 32.7(7) . . . . ?
Fe2 P4 C57 C62 152.6(6) . . . . ?
C62 C57 C58 C59 -0.9(11) . . . . ?
P4 C57 C58 C59 -174.5(6) . . . . ?
C57 C58 C59 C60 0.0(12) . . . . ?
C58 C59 C60 C61 0.4(15) . . . . ?
C59 C60 C61 C62 0.2(17) . . . . ?
C60 C61 C62 C57 -1.1(16) . . . . ?
C58 C57 C62 C61 1.4(12) . . . . ?
P4 C57 C62 C61 175.1(7) . . . . ?
C44 P4 C63 C64 -145.8(6) . . . . ?
C57 P4 C63 C64 -40.1(6) . . . . ?
Fe2 P4 C63 C64 94.2(6) . . . . ?
C44 P4 C63 C68 34.7(6) . . . . ?
C57 P4 C63 C68 140.5(6) . . . . ?
Fe2 P4 C63 C68 -85.2(6) . . . . ?
C68 C63 C64 C65 0.8(11) . . . . ?
P4 C63 C64 C65 -178.6(6) . . . . ?
C63 C64 C65 C66 -1.4(13) . . . . ?
C64 C65 C66 C67 2.1(15) . . . . ?
C65 C66 C67 C68 -2.4(15) . . . . ?
C66 C67 C68 C63 1.9(12) . . . . ?
C64 C63 C68 C67 -1.1(10) . . . . ?
P4 C63 C68 C67 178.4(6) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_220829a_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 2313758'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H58 Fe2 I4 O2 P4 Se2'
_chemical_formula_weight         1808.24

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   20.5995(19)
_cell_length_b                   18.8685(16)
_cell_length_c                   21.390(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8313.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4172
_cell_measurement_theta_min      2.195
_cell_measurement_theta_max      27.456

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             3496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.821
_shelx_estimated_absorpt_T_min   0.465
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4652
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_process_details   sadabs
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7530
_diffrn_reflns_av_unetI/netI     0.1749
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.146
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7530
_reflns_number_gt                3222
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0456P)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         7530
_refine_ls_number_parameters     386
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1794
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.086
_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
Se1 Se 0.62328(5) 0.65841(5) 0.74346(5) 0.0483(3) Uani 1 1 d . . . . .
Fe1 Fe 0.56466(9) 0.750000 0.80572(10) 0.0423(5) Uani 1 2 d S T P . .
Fe2 Fe 0.62411(10) 0.750000 0.65944(10) 0.0449(5) Uani 1 2 d S T P . .
I1 I 0.49443(5) 0.750000 0.69517(5) 0.0526(3) Uani 1 2 d S T P . .
I2 I 0.17138(7) 0.250000 0.56637(8) 0.1064(5) Uani 1 2 d S T P . .
I3 I 0.10340(7) 0.250000 0.69094(7) 0.0994(5) Uani 1 2 d S T P . .
I4 I 0.03995(14) 0.250000 0.81663(10) 0.1914(10) Uani 1 2 d S T P . .
P1 P 0.49596(13) 0.66807(14) 0.85135(13) 0.0492(7) Uani 1 1 d . . . . .
P2 P 0.62206(14) 0.66869(15) 0.58032(13) 0.0543(8) Uani 1 1 d . . . . .
O1 O 0.6664(6) 0.750000 0.9037(6) 0.080(4) Uani 1 2 d S T P . .
O2 O 0.7656(5) 0.750000 0.6590(5) 0.059(3) Uani 1 2 d S T P . .
C1 C 0.6225(8) 0.750000 0.8675(7) 0.050(4) Uani 1 2 d S T P . .
C2 C 0.7076(8) 0.750000 0.6559(6) 0.044(4) Uani 1 2 d S T P . .
C3 C 0.4180(5) 0.7141(5) 0.8652(5) 0.062(3) Uani 1 1 d . . . . .
H3 H 0.379983 0.688759 0.871913 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5175(5) 0.6352(6) 0.9311(6) 0.065(3) Uani 1 1 d . . . . .
C5 C 0.4749(8) 0.6358(8) 0.9802(8) 0.116(6) Uani 1 1 d . . . . .
H5 H 0.432530 0.651162 0.973913 0.139 Uiso 1 1 calc R U . . .
C6 C 0.4951(10) 0.6126(9) 1.0417(8) 0.129(6) Uani 1 1 d . . . . .
H6 H 0.467190 0.619780 1.075335 0.155 Uiso 1 1 calc R U . . .
C7 C 0.5518(8) 0.5816(11) 1.0520(8) 0.134(7) Uani 1 1 d . . . . .
H7 H 0.562175 0.562416 1.090762 0.161 Uiso 1 1 calc R U . . .
C8 C 0.5965(8) 0.5789(9) 1.0006(8) 0.121(6) Uani 1 1 d . . . . .
H8 H 0.637984 0.560835 1.006851 0.145 Uiso 1 1 calc R U . . .
C9 C 0.5780(7) 0.6038(7) 0.9395(6) 0.085(4) Uani 1 1 d . . . . .
H9 H 0.606274 0.598863 0.905867 0.102 Uiso 1 1 calc R U . . .
C10 C 0.4724(5) 0.5866(6) 0.8073(5) 0.062(3) Uani 1 1 d D . . . .
C11 C 0.4140(5) 0.5834(7) 0.7729(5) 0.073(4) Uani 1 1 d D . . . .
H11 H 0.386696 0.622559 0.771832 0.088 Uiso 1 1 calc R U . . .
C12 C 0.3967(7) 0.5213(8) 0.7402(6) 0.099(5) Uani 1 1 d D . . . .
H12 H 0.357373 0.519627 0.718867 0.119 Uiso 1 1 calc R U . . .
C13 C 0.4375(7) 0.4624(8) 0.7391(8) 0.116(6) Uani 1 1 d D . . . .
H13 H 0.426353 0.421847 0.716851 0.139 Uiso 1 1 calc R U . . .
C14 C 0.4959(7) 0.4660(7) 0.7726(6) 0.091(4) Uani 1 1 d D . . . .
H14 H 0.523905 0.427299 0.772448 0.109 Uiso 1 1 calc R U . . .
C15 C 0.5127(6) 0.5270(6) 0.8063(6) 0.078(4) Uani 1 1 d D . . . .
H15 H 0.551475 0.527887 0.828491 0.094 Uiso 1 1 calc R U . . .
C16 C 0.6545(5) 0.7141(5) 0.5106(5) 0.063(3) Uani 1 1 d . . . . .
H16 H 0.670231 0.688611 0.476624 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5451(6) 0.6272(5) 0.5520(6) 0.057(3) Uani 1 1 d . . . . .
C18 C 0.5028(6) 0.5904(6) 0.5919(6) 0.065(3) Uani 1 1 d . . . . .
H18 H 0.513894 0.586694 0.633938 0.078 Uiso 1 1 calc R U . . .
C19 C 0.4449(6) 0.5590(7) 0.5720(7) 0.079(4) Uani 1 1 d . . . . .
H19 H 0.418003 0.535054 0.599799 0.095 Uiso 1 1 calc R U . . .
C20 C 0.4292(7) 0.5650(7) 0.5087(8) 0.088(4) Uani 1 1 d . . . . .
H20 H 0.392372 0.541833 0.493880 0.106 Uiso 1 1 calc R U . . .
C21 C 0.4657(8) 0.6034(9) 0.4680(8) 0.109(5) Uani 1 1 d . . . . .
H21 H 0.451689 0.610254 0.427060 0.131 Uiso 1 1 calc R U . . .
C22 C 0.5257(6) 0.6331(7) 0.4887(6) 0.078(4) Uani 1 1 d . . . . .
H22 H 0.552324 0.656602 0.460367 0.094 Uiso 1 1 calc R U . . .
C23 C 0.6802(5) 0.5931(6) 0.5915(5) 0.058(3) Uani 1 1 d D . . . .
C24 C 0.6611(6) 0.5289(6) 0.6191(5) 0.066(3) Uani 1 1 d D . . . .
H24 H 0.617527 0.521828 0.628747 0.080 Uiso 1 1 calc R U . . .
C25 C 0.7060(7) 0.4751(7) 0.6326(6) 0.085(4) Uani 1 1 d D . . . .
H25 H 0.692153 0.432744 0.650455 0.102 Uiso 1 1 calc R U . . .
C26 C 0.7721(8) 0.4855(7) 0.6189(6) 0.089(4) Uani 1 1 d D . . . .
H26 H 0.802369 0.450612 0.628728 0.107 Uiso 1 1 calc R U . . .
C27 C 0.7921(6) 0.5488(7) 0.5903(6) 0.088(4) Uani 1 1 d D . . . .
H27 H 0.835591 0.555897 0.580486 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7457(5) 0.6014(7) 0.5766(5) 0.072(4) Uani 1 1 d D . . . .
H28 H 0.759107 0.642932 0.557113 0.087 Uiso 1 1 calc R U . . .
C29 C 0.7177(5) 0.6403(6) 0.7722(6) 0.067(3) Uani 1 1 d . . . . .
H29A H 0.744246 0.628811 0.736147 0.081 Uiso 1 1 calc R U . . .
H29B H 0.734961 0.683050 0.791060 0.081 Uiso 1 1 calc R U . . .
C30 C 0.7209(5) 0.5798(6) 0.8192(6) 0.059(3) Uani 1 1 d D . . . .
C31 C 0.7486(6) 0.5877(7) 0.8785(6) 0.084(4) Uani 1 1 d D . . . .
H31 H 0.764796 0.631804 0.890205 0.101 Uiso 1 1 calc R U . . .
C32 C 0.7528(7) 0.5307(8) 0.9212(6) 0.102(5) Uani 1 1 d D . . . .
H32 H 0.770223 0.537381 0.960902 0.122 Uiso 1 1 calc R U . . .
C33 C 0.7303(8) 0.4644(8) 0.9027(7) 0.116(6) Uani 1 1 d D . . . .
H33 H 0.733720 0.426461 0.930228 0.139 Uiso 1 1 calc R U . . .
C34 C 0.7026(7) 0.4535(7) 0.8438(7) 0.102(5) Uani 1 1 d D . . . .
H34 H 0.688106 0.408927 0.831576 0.122 Uiso 1 1 calc R U . . .
C35 C 0.6976(6) 0.5117(6) 0.8039(6) 0.084(4) Uani 1 1 d D . . . .
H35 H 0.677929 0.505227 0.765193 0.101 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 C29 2.067(10) . ?
Se1 Fe2 2.4933(18) . ?
Se1 Fe1 2.4937(17) . ?
Fe1 C1 1.780(17) . ?
Fe1 P1 2.312(3) 8_575 ?
Fe1 P1 2.312(3) . ?
Fe1 I1 2.772(2) . ?
Fe2 C2 1.722(16) . ?
Fe2 P2 2.285(3) . ?
Fe2 P2 2.285(3) 8_575 ?
Fe2 I1 2.779(2) . ?
I2 I3 3.010(2) . ?
I3 I4 2.989(3) . ?
P1 C3 1.849(11) . ?
P1 C10 1.867(12) . ?
P1 C4 1.868(12) . ?
P2 C16 1.845(10) . ?
P2 C17 1.868(12) . ?
P2 C23 1.877(12) . ?
O1 C1 1.190(16) . ?
O2 C2 1.197(15) . ?
C3 C3 1.354(19) 8_575 ?
C3 H3 0.9300 . ?
C4 C5 1.368(17) . ?
C4 C9 1.391(15) . ?
C5 C6 1.45(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.325(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.434(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.440(17) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.396(8) . ?
C10 C11 1.411(8) . ?
C11 C12 1.411(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C16 1.35(2) 8_575 ?
C16 H16 0.9300 . ?
C17 C18 1.404(15) . ?
C17 C22 1.417(15) . ?
C18 C19 1.398(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.429(17) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.395(8) . ?
C23 C24 1.405(8) . ?
C24 C25 1.404(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.406(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.524(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.400(9) . ?
C30 C35 1.410(8) . ?
C31 C32 1.414(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Se1 Fe2 108.8(3) . . ?
C29 Se1 Fe1 114.3(3) . . ?
Fe2 Se1 Fe1 84.72(6) . . ?
C1 Fe1 P1 95.5(4) . 8_575 ?
C1 Fe1 P1 95.5(4) . . ?
P1 Fe1 P1 83.93(15) 8_575 . ?
C1 Fe1 Se1 94.2(4) . . ?
P1 Fe1 Se1 170.16(12) 8_575 . ?
P1 Fe1 Se1 93.35(7) . . ?
C1 Fe1 Se1 94.2(4) . 8_575 ?
P1 Fe1 Se1 93.35(7) 8_575 8_575 ?
P1 Fe1 Se1 170.16(12) . 8_575 ?
Se1 Fe1 Se1 87.74(8) . 8_575 ?
C1 Fe1 I1 169.4(5) . . ?
P1 Fe1 I1 92.33(9) 8_575 . ?
P1 Fe1 I1 92.33(9) . . ?
Se1 Fe1 I1 78.30(6) . . ?
Se1 Fe1 I1 78.30(6) 8_575 . ?
C2 Fe2 P2 89.2(3) . . ?
C2 Fe2 P2 89.2(3) . 8_575 ?
P2 Fe2 P2 84.37(16) . 8_575 ?
C2 Fe2 Se1 92.2(3) . 8_575 ?
P2 Fe2 Se1 177.78(12) . 8_575 ?
P2 Fe2 Se1 93.92(8) 8_575 8_575 ?
C2 Fe2 Se1 92.2(3) . . ?
P2 Fe2 Se1 93.92(8) . . ?
P2 Fe2 Se1 177.78(12) 8_575 . ?
Se1 Fe2 Se1 87.76(8) 8_575 . ?
C2 Fe2 I1 166.5(4) . . ?
P2 Fe2 I1 100.72(10) . . ?
P2 Fe2 I1 100.72(10) 8_575 . ?
Se1 Fe2 I1 78.18(6) 8_575 . ?
Se1 Fe2 I1 78.18(6) . . ?
Fe1 I1 Fe2 74.51(6) . . ?
I4 I3 I2 178.20(9) . . ?
C3 P1 C10 104.0(5) . . ?
C3 P1 C4 102.5(5) . . ?
C10 P1 C4 104.4(5) . . ?
C3 P1 Fe1 106.5(3) . . ?
C10 P1 Fe1 119.8(4) . . ?
C4 P1 Fe1 117.5(4) . . ?
C16 P2 C17 103.9(5) . . ?
C16 P2 C23 103.0(5) . . ?
C17 P2 C23 105.3(5) . . ?
C16 P2 Fe2 106.3(4) . . ?
C17 P2 Fe2 122.5(4) . . ?
C23 P2 Fe2 113.8(3) . . ?
O1 C1 Fe1 172.6(14) . . ?
O2 C2 Fe2 174.3(12) . . ?
C3 C3 P1 118.0(3) 8_575 . ?
C3 C3 H3 121.0 8_575 . ?
P1 C3 H3 121.0 . . ?
C5 C4 C9 118.6(12) . . ?
C5 C4 P1 123.1(10) . . ?
C9 C4 P1 118.2(9) . . ?
C4 C5 C6 120.8(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 122.4(16) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 117.1(16) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C7 C8 C9 120.9(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 119.5(13) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C15 C10 C11 117.6(11) . . ?
C15 C10 P1 121.1(9) . . ?
C11 C10 P1 121.3(9) . . ?
C12 C11 C10 120.7(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 121.1(13) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 118.1(13) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C13 C14 C15 120.9(13) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 121.5(12) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C16 C16 P2 117.7(3) 8_575 . ?
C16 C16 H16 121.2 8_575 . ?
P2 C16 H16 121.2 . . ?
C18 C17 C22 116.4(11) . . ?
C18 C17 P2 122.5(9) . . ?
C22 C17 P2 121.1(10) . . ?
C19 C18 C17 123.7(12) . . ?
C19 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C20 C19 C18 117.4(13) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C21 C20 C19 122.4(14) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.2(14) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.7(13) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C28 C23 C24 117.6(11) . . ?
C28 C23 P2 120.2(9) . . ?
C24 C23 P2 122.0(8) . . ?
C25 C24 C23 121.7(12) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.6(13) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.6(13) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.4(13) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 122.0(12) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 Se1 111.2(7) . . ?
C30 C29 H29A 109.4 . . ?
Se1 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
Se1 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 116.6(11) . . ?
C31 C30 C29 122.4(10) . . ?
C35 C30 C29 121.0(11) . . ?
C30 C31 C32 121.9(12) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 118.7(12) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 121.7(13) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C35 C34 C33 117.7(12) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C30 123.4(11) . . ?
C34 C35 H35 118.3 . . ?
C30 C35 H35 118.3 . . ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.167




####################################################################### 
# 
# 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_221113a_sq_tw
_database_code_depnum_ccdc_archive 'CCDC 2313757'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H58 Br2 Fe2 O2 P4 Se2'
_chemical_formula_weight         1460.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   20.426(2)
_cell_length_b                   18.0567(19)
_cell_length_c                   21.292(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7853.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2177
_cell_measurement_theta_min      2.284
_cell_measurement_theta_max      27.349

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.431
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   sadabs
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7075
_diffrn_reflns_av_unetI/netI     0.3432
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.157
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7075
_reflns_number_gt                2000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Structure factors included contributions from the .fab file. 
  
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component 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)+(0.0000P)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         7075
_refine_ls_number_parameters     328
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_restrained_S_all      0.752
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.50235(7) 0.750000 0.29621(7) 0.0717(5) Uani 1 2 d S T P . .
Se1 Se 0.62293(5) 0.65462(5) 0.24910(4) 0.0622(3) Uani 1 1 d . . . . .
Fe1 Fe 0.56145(9) 0.750000 0.19175(9) 0.0578(6) Uani 1 2 d S T P . .
Fe2 Fe 0.62270(9) 0.750000 0.33141(9) 0.0595(6) Uani 1 2 d S T P . .
P1 P 0.49121(13) 0.66527(14) 0.14959(12) 0.0642(8) Uani 1 1 d . . . . .
P2 P 0.62059(13) 0.66615(16) 0.41098(12) 0.0712(8) Uani 1 1 d . . . . .
O1 O 0.6542(5) 0.750000 0.0872(5) 0.102(4) Uani 1 2 d S T P . .
O2 O 0.7658(5) 0.750000 0.3344(5) 0.089(4) Uani 1 2 d S T P . .
C1 C 0.6193(8) 0.750000 0.1284(8) 0.073(5) Uani 1 2 d S T P . .
C2 C 0.7094(10) 0.750000 0.3305(6) 0.081(5) Uani 1 2 d S T P . .
C3 C 0.5137(6) 0.6303(5) 0.0714(5) 0.076(3) Uani 1 1 d . . . . .
C4 C 0.5723(5) 0.5927(6) 0.0610(5) 0.075(3) Uani 1 1 d . . . . .
H4 H 0.601221 0.584286 0.093958 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5870(7) 0.5686(7) 0.0022(7) 0.109(5) Uani 1 1 d . . . . .
H5 H 0.625961 0.542913 -0.003478 0.130 Uiso 1 1 calc R U . . .
C6 C 0.5479(8) 0.5797(8) -0.0490(6) 0.111(5) Uani 1 1 d . . . . .
H6 H 0.561466 0.564958 -0.088769 0.133 Uiso 1 1 calc R U . . .
C7 C 0.4863(8) 0.6142(8) -0.0404(6) 0.117(5) Uani 1 1 d . . . . .
H7 H 0.457429 0.619552 -0.073898 0.141 Uiso 1 1 calc R U . . .
C8 C 0.4695(5) 0.6403(5) 0.0202(6) 0.086(4) Uani 1 1 d . . . . .
H8 H 0.429624 0.663918 0.026701 0.103 Uiso 1 1 calc R U . . .
C9 C 0.4672(5) 0.5851(6) 0.1928(5) 0.077(3) Uani 1 1 d . U . . .
C10 C 0.5055(5) 0.5201(6) 0.1955(5) 0.090(3) Uani 1 1 d . U . . .
H10 H 0.544287 0.518653 0.172667 0.108 Uiso 1 1 calc R U . . .
C11 C 0.4865(8) 0.4527(8) 0.2337(6) 0.138(5) Uani 1 1 d . U . . .
H11 H 0.513373 0.411148 0.235452 0.165 Uiso 1 1 calc R U . . .
C12 C 0.4290(8) 0.4553(8) 0.2652(7) 0.141(5) Uani 1 1 d . U . . .
H12 H 0.414437 0.413725 0.286893 0.170 Uiso 1 1 calc R U . . .
C13 C 0.3934(6) 0.5159(7) 0.2653(6) 0.108(4) Uani 1 1 d . U . . .
H13 H 0.354663 0.515960 0.288177 0.130 Uiso 1 1 calc R U . . .
C14 C 0.4111(5) 0.5818(6) 0.2321(5) 0.096(3) Uani 1 1 d . U . . .
H14 H 0.385053 0.623728 0.236472 0.115 Uiso 1 1 calc R U . . .
C15 C 0.4137(3) 0.7143(4) 0.1367(3) 0.067(3) Uani 1 1 d G . . . .
H15 H 0.375100 0.688057 0.130243 0.080 Uiso 1 1 calc R U . . .
C16 C 0.67799(18) 0.5875(2) 0.39956(13) 0.072(3) Uani 1 1 d G U . . .
C17 C 0.7443(2) 0.5909(3) 0.41040(17) 0.092(4) Uani 1 1 d G . . . .
H17 H 0.762608 0.634010 0.426491 0.110 Uiso 1 1 calc R U . . .
C18 C 0.7833(2) 0.5317(3) 0.39786(18) 0.114(4) Uani 1 1 d G U . . .
H18 H 0.827223 0.536111 0.408564 0.136 Uiso 1 1 calc R U . . .
C19 C 0.7649(3) 0.4687(3) 0.37199(18) 0.141(6) Uani 1 1 d G U . . .
H19 H 0.795146 0.432120 0.362028 0.170 Uiso 1 1 calc R U . . .
C20 C 0.6968(2) 0.4589(3) 0.35988(16) 0.113(4) Uani 1 1 d G U . . .
H20 H 0.680918 0.415145 0.342586 0.136 Uiso 1 1 calc R U . . .
C21 C 0.6533(2) 0.5193(2) 0.37543(14) 0.104(4) Uani 1 1 d G U . . .
H21 H 0.608418 0.513644 0.369615 0.125 Uiso 1 1 calc R U . . .
C22 C 0.54352(19) 0.6278(2) 0.44302(15) 0.092(4) Uani 1 1 d G U . . .
C23 C 0.49831(19) 0.5977(2) 0.40243(17) 0.108(4) Uani 1 1 d G U . . .
H23 H 0.506331 0.597814 0.359435 0.130 Uiso 1 1 calc R U . . .
C24 C 0.4364(2) 0.5648(3) 0.4273(2) 0.134(5) Uani 1 1 d G U . . .
H24 H 0.406881 0.539486 0.401915 0.161 Uiso 1 1 calc R U . . .
C25 C 0.4267(2) 0.5748(3) 0.4899(2) 0.151(5) Uani 1 1 d G U . . .
H25 H 0.388742 0.556003 0.507987 0.182 Uiso 1 1 calc R U . . .
C26 C 0.4671(2) 0.6086(3) 0.5245(2) 0.145(5) Uani 1 1 d G U . . .
H26 H 0.454352 0.618254 0.565647 0.173 Uiso 1 1 calc R U . . .
C27 C 0.5313(2) 0.6334(3) 0.50567(18) 0.139(5) Uani 1 1 d G U . . .
H27 H 0.561921 0.651760 0.534044 0.167 Uiso 1 1 calc R U . . .
C28 C 0.6564(2) 0.7138(3) 0.47791(19) 0.081(4) Uani 1 1 d G . . . .
H28 H 0.674209 0.687396 0.511273 0.097 Uiso 1 1 calc R U . . .
C29 C 0.7156(4) 0.6352(5) 0.2224(5) 0.094(4) Uani 1 1 d . . . . .
H29A H 0.734426 0.680384 0.205755 0.113 Uiso 1 1 calc R U . . .
H29B H 0.741166 0.620467 0.258726 0.113 Uiso 1 1 calc R U . . .
C30 C 0.7193(4) 0.5763(5) 0.1741(4) 0.088(4) Uani 1 1 d G U . . .
C31 C 0.7465(4) 0.5886(5) 0.1108(4) 0.105(4) Uani 1 1 d G U . . .
H31 H 0.761153 0.634999 0.098230 0.126 Uiso 1 1 calc R U . . .
C32 C 0.7494(4) 0.5280(6) 0.0708(3) 0.121(5) Uani 1 1 d G U . . .
H32 H 0.765765 0.535975 0.030664 0.146 Uiso 1 1 calc R U . . .
C33 C 0.7304(4) 0.4588(6) 0.0852(4) 0.132(6) Uani 1 1 d G U . . .
H33 H 0.734269 0.420202 0.056582 0.159 Uiso 1 1 calc R U . . .
C34 C 0.7042(4) 0.4474(5) 0.1467(4) 0.128(5) Uani 1 1 d G U . . .
H34 H 0.691069 0.400125 0.158637 0.153 Uiso 1 1 calc R U . . .
C35 C 0.6979(4) 0.5045(5) 0.1880(3) 0.105(4) Uani 1 1 d G U . . .
H35 H 0.678795 0.495485 0.226849 0.126 Uiso 1 1 calc R U . . .
Br2 Br 0.67996(10) 0.250000 0.04111(11) 0.1416(9) Uani 1 2 d S T P . .


_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
Br1 Fe1 2.531(2) . ?
Br1 Fe2 2.570(2) . ?
Se1 C29 2.007(9) . ?
Se1 Fe1 2.4565(16) . ?
Se1 Fe2 2.4572(16) . ?
Fe1 C1 1.793(18) . ?
Fe1 P1 2.281(3) . ?
Fe1 P1 2.281(3) 8_575 ?
Fe2 C2 1.77(2) . ?
Fe2 P2 2.273(3) 8_575 ?
Fe2 P2 2.273(3) . ?
P1 C9 1.784(11) . ?
P1 C15 1.834(7) . ?
P1 C3 1.838(10) . ?
P2 C28 1.818(5) . ?
P2 C22 1.850(5) . ?
P2 C16 1.857(5) . ?
O1 C1 1.130(16) . ?
O2 C2 1.156(18) . ?
C3 C4 1.395(13) . ?
C3 C8 1.427(12) . ?
C4 C5 1.357(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.415(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.417(14) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.410(12) . ?
C9 C14 1.422(13) . ?
C10 C11 1.515(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.313(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.429(14) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C15 1.291(13) 8_575 ?
C15 H15 0.9300 . ?
C16 C17 1.3747(12) . ?
C16 C21 1.4268(13) . ?
C17 C18 1.3583(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.3184(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.4253(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.4458(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.3608(12) . ?
C22 C23 1.3766(12) . ?
C23 C24 1.4931(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.3605(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.2630(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.4439(13) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C28 1.306(10) 8_575 ?
C28 H28 0.9300 . ?
C29 C30 1.481(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.399(4) . ?
C30 C31 1.474(4) . ?
C31 C32 1.387(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.343(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.429(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Br1 Fe2 78.47(7) . . ?
C29 Se1 Fe1 117.7(3) . . ?
C29 Se1 Fe2 109.1(3) . . ?
Fe1 Se1 Fe2 82.07(6) . . ?
C1 Fe1 P1 96.8(3) . . ?
C1 Fe1 P1 96.8(3) . 8_575 ?
P1 Fe1 P1 84.23(14) . 8_575 ?
C1 Fe1 Se1 92.1(3) . 8_575 ?
P1 Fe1 Se1 170.84(11) . 8_575 ?
P1 Fe1 Se1 92.69(7) 8_575 8_575 ?
C1 Fe1 Se1 92.1(3) . . ?
P1 Fe1 Se1 92.69(7) . . ?
P1 Fe1 Se1 170.84(11) 8_575 . ?
Se1 Fe1 Se1 89.03(7) 8_575 . ?
C1 Fe1 Br1 167.3(5) . . ?
P1 Fe1 Br1 92.63(9) . . ?
P1 Fe1 Br1 92.63(9) 8_575 . ?
Se1 Fe1 Br1 78.87(6) 8_575 . ?
Se1 Fe1 Br1 78.87(6) . . ?
C2 Fe2 P2 91.6(3) . 8_575 ?
C2 Fe2 P2 91.6(3) . . ?
P2 Fe2 P2 83.55(16) 8_575 . ?
C2 Fe2 Se1 89.4(3) . . ?
P2 Fe2 Se1 177.11(10) 8_575 . ?
P2 Fe2 Se1 93.71(7) . . ?
C2 Fe2 Se1 89.4(3) . 8_575 ?
P2 Fe2 Se1 93.72(7) 8_575 8_575 ?
P2 Fe2 Se1 177.11(10) . 8_575 ?
Se1 Fe2 Se1 89.00(8) . 8_575 ?
C2 Fe2 Br1 162.4(4) . . ?
P2 Fe2 Br1 101.49(10) 8_575 . ?
P2 Fe2 Br1 101.50(10) . . ?
Se1 Fe2 Br1 78.10(6) . . ?
Se1 Fe2 Br1 78.10(6) 8_575 . ?
C9 P1 C15 103.4(4) . . ?
C9 P1 C3 104.9(5) . . ?
C15 P1 C3 104.2(5) . . ?
C9 P1 Fe1 120.9(3) . . ?
C15 P1 Fe1 106.2(2) . . ?
C3 P1 Fe1 115.4(3) . . ?
C28 P2 C22 103.31(19) . . ?
C28 P2 C16 102.2(2) . . ?
C22 P2 C16 107.4(2) . . ?
C28 P2 Fe2 105.15(19) . . ?
C22 P2 Fe2 122.71(18) . . ?
C16 P2 Fe2 113.56(15) . . ?
O1 C1 Fe1 177.8(15) . . ?
O2 C2 Fe2 175.2(14) . . ?
C4 C3 C8 118.9(10) . . ?
C4 C3 P1 121.8(10) . . ?
C8 C3 P1 119.4(10) . . ?
C5 C4 C3 119.5(11) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 124.0(13) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C5 C6 C7 118.7(12) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C6 C7 C8 118.6(12) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C3 120.1(11) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C14 112.9(11) . . ?
C10 C9 P1 122.9(9) . . ?
C14 C9 P1 124.0(9) . . ?
C9 C10 C11 123.3(11) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C12 C11 C10 117.4(13) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C13 C12 C11 120.6(15) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 123.6(13) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C9 C14 C13 122.0(12) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C15 C15 P1 118.8(2) 8_575 . ?
C15 C15 H15 120.6 8_575 . ?
P1 C15 H15 120.6 . . ?
C17 C16 C21 116.5 . . ?
C17 C16 P2 124.50(14) . . ?
C21 C16 P2 118.91(14) . . ?
C18 C17 C16 120.7 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 126.4 . . ?
C19 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?
C18 C19 C20 117.5 . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C19 C20 C21 117.7 . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C16 C21 C20 121.1 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C27 C22 C23 121.5 . . ?
C27 C22 P2 119.28(12) . . ?
C23 C22 P2 119.16(12) . . ?
C22 C23 C24 120.2 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 114.7 . . ?
C25 C24 H24 122.6 . . ?
C23 C24 H24 122.6 . . ?
C26 C25 C24 122.7 . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 125.5 . . ?
C25 C26 H26 117.2 . . ?
C27 C26 H26 117.2 . . ?
C22 C27 C26 114.6 . . ?
C22 C27 H27 122.7 . . ?
C26 C27 H27 122.7 . . ?
C28 C28 P2 118.25(13) 8_575 . ?
C28 C28 H28 120.9 8_575 . ?
P2 C28 H28 120.9 . . ?
C30 C29 Se1 111.7(6) . . ?
C30 C29 H29A 109.3 . . ?
Se1 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
Se1 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C35 C30 C31 116.7 . . ?
C35 C30 C29 120.2(8) . . ?
C31 C30 C29 123.1(8) . . ?
C32 C31 C30 117.3 . . ?
C32 C31 H31 121.4 . . ?
C30 C31 H31 121.4 . . ?
C33 C32 C31 125.5 . . ?
C33 C32 H32 117.2 . . ?
C31 C32 H32 117.2 . . ?
C32 C33 C34 116.8 . . ?
C32 C33 H33 121.6 . . ?
C34 C33 H33 121.6 . . ?
C35 C34 C33 121.1 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C30 122.5 . . ?
C34 C35 H35 118.8 . . ?
C30 C35 H35 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 C3 C4 -75.1(9) . . . . ?
C15 P1 C3 C4 176.6(8) . . . . ?
Fe1 P1 C3 C4 60.6(9) . . . . ?
C9 P1 C3 C8 103.5(8) . . . . ?
C15 P1 C3 C8 -4.9(8) . . . . ?
Fe1 P1 C3 C8 -120.9(7) . . . . ?
C8 C3 C4 C5 2.0(16) . . . . ?
P1 C3 C4 C5 -179.4(8) . . . . ?
C3 C4 C5 C6 1.1(19) . . . . ?
C4 C5 C6 C7 -4(2) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C6 C7 C8 C3 -1.2(18) . . . . ?
C4 C3 C8 C7 -1.9(15) . . . . ?
P1 C3 C8 C7 179.5(9) . . . . ?
C15 P1 C9 C10 158.5(8) . . . . ?
C3 P1 C9 C10 49.5(10) . . . . ?
Fe1 P1 C9 C10 -83.1(9) . . . . ?
C15 P1 C9 C14 -27.2(10) . . . . ?
C3 P1 C9 C14 -136.1(9) . . . . ?
Fe1 P1 C9 C14 91.3(9) . . . . ?
C14 C9 C10 C11 3.1(16) . . . . ?
P1 C9 C10 C11 178.0(9) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 -4(2) . . . . ?
C11 C12 C13 C14 1(3) . . . . ?
C10 C9 C14 C13 -5.9(16) . . . . ?
P1 C9 C14 C13 179.3(9) . . . . ?
C12 C13 C14 C9 4(2) . . . . ?
C9 P1 C15 C15 145.2(4) . . . 8_575 ?
C3 P1 C15 C15 -105.4(3) . . . 8_575 ?
Fe1 P1 C15 C15 17.0(2) . . . 8_575 ?
C28 P2 C16 C17 -34.0(2) . . . . ?
C22 P2 C16 C17 -142.38(12) . . . . ?
Fe2 P2 C16 C17 78.64(16) . . . . ?
C28 P2 C16 C21 148.70(11) . . . . ?
C22 P2 C16 C21 40.4(2) . . . . ?
Fe2 P2 C16 C21 -98.61(16) . . . . ?
C21 C16 C17 C18 0.6 . . . . ?
P2 C16 C17 C18 -176.71(14) . . . . ?
C16 C17 C18 C19 3.9 . . . . ?
C17 C18 C19 C20 -4.8 . . . . ?
C18 C19 C20 C21 1.5 . . . . ?
C17 C16 C21 C20 -3.6 . . . . ?
P2 C16 C21 C20 173.88(13) . . . . ?
C19 C20 C21 C16 2.6 . . . . ?
C28 P2 C22 C27 -6.8(3) . . . . ?
C16 P2 C22 C27 100.69(17) . . . . ?
Fe2 P2 C22 C27 -124.94(14) . . . . ?
C28 P2 C22 C23 169.81(10) . . . . ?
C16 P2 C22 C23 -82.66(19) . . . . ?
Fe2 P2 C22 C23 51.7(2) . . . . ?
C27 C22 C23 C24 -4.8 . . . . ?
P2 C22 C23 C24 178.59(16) . . . . ?
C22 C23 C24 C25 6.8 . . . . ?
C23 C24 C25 C26 -0.7 . . . . ?
C24 C25 C26 C27 -7.6 . . . . ?
C23 C22 C27 C26 -2.6 . . . . ?
P2 C22 C27 C26 173.94(16) . . . . ?
C25 C26 C27 C22 9.4 . . . . ?
C22 P2 C28 C28 -108.03(16) . . . 8_575 ?
C16 P2 C28 C28 140.52(11) . . . 8_575 ?
Fe2 P2 C28 C28 21.71(17) . . . 8_575 ?
Se1 C29 C30 C35 -62.0(8) . . . . ?
Se1 C29 C30 C31 119.7(6) . . . . ?
C35 C30 C31 C32 -0.7 . . . . ?
C29 C30 C31 C32 177.6(8) . . . . ?
C30 C31 C32 C33 -1.2 . . . . ?
C31 C32 C33 C34 1.1 . . . . ?
C32 C33 C34 C35 0.9 . . . . ?
C33 C34 C35 C30 -2.9 . . . . ?
C31 C30 C35 C34 2.7 . . . . ?
C29 C30 C35 C34 -175.6(8) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.111




# start Validation Reply Form
_vrf_PLAT026_221113a_sq_tw       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check 
RESPONSE: The crystal was too thin, resulting in poor diffraction data that was 
insufficient to adequately resolve the alerts. Before integration, a few scans
were excluded from the reciprocal lattice. 
However, this alert do not affect the main results.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_221215a_sq
_database_code_depnum_ccdc_archive 'CCDC 2313760'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H51 Br Fe2 O2 P4 Se3'
_chemical_formula_weight         1368.38

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8315(11)
_cell_length_b                   27.630(3)
_cell_length_c                   19.418(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.403(3)
_cell_angle_gamma                90
_cell_volume                     6336.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5880
_cell_measurement_theta_min      2.199
_cell_measurement_theta_max      27.661

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             2728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.951
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4714
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29883
_diffrn_reflns_av_unetI/netI     0.1886
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11122
_reflns_number_gt                5077
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0808P)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         11122
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1271
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2062
_refine_ls_wR_factor_gt          0.1900
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.982
_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 0.41223(12) 0.69289(5) 0.65891(7) 0.0299(4) Uani 1 1 d . . . . .
Fe2 Fe 0.39599(12) 0.69676(5) 0.83098(8) 0.0318(4) Uani 1 1 d . . . . .
Se1 Se 0.31799(9) 0.64358(4) 0.74117(6) 0.0340(3) Uani 1 1 d . . . . .
Se3 Se 0.55376(8) 0.69996(4) 0.75500(5) 0.0327(3) Uani 1 1 d . . . . .
Se2 Se 0.40782(9) 0.75584(4) 0.74300(6) 0.0329(3) Uani 1 1 d . . . . .
Br1 Br 0.17016(11) 0.80268(5) 0.72926(8) 0.0676(4) Uani 1 1 d . . . . .
O1 O 0.2098(6) 0.7113(3) 0.5734(4) 0.055(2) Uani 1 1 d . . . . .
O2 O 0.1760(7) 0.7108(3) 0.8810(4) 0.062(2) Uani 1 1 d . . . . .
P1 P 0.4533(2) 0.63164(10) 0.59353(16) 0.0367(8) Uani 1 1 d . . . . .
P2 P 0.5055(2) 0.73761(10) 0.58730(15) 0.0362(7) Uani 1 1 d . . . . .
P3 P 0.4345(3) 0.63859(11) 0.90560(16) 0.0431(8) Uani 1 1 d . U . . .
P4 P 0.4830(3) 0.74522(11) 0.90815(15) 0.0394(8) Uani 1 1 d . U . . .
C1 C 0.2913(10) 0.7039(4) 0.6065(6) 0.0468(19) Uani 1 1 d . U . . .
C2 C 0.2657(10) 0.7063(4) 0.8606(7) 0.0509(19) Uani 1 1 d . U . . .
C3 C 0.4985(9) 0.6564(4) 0.5142(6) 0.0502(18) Uani 1 1 d . U . . .
H3 H 0.505739 0.636844 0.475743 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5208(9) 0.7026(4) 0.5120(6) 0.0486(19) Uani 1 1 d . U . . .
H4 H 0.544096 0.716853 0.471850 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3353(10) 0.5934(4) 0.5697(6) 0.0532(19) Uani 1 1 d D U . . .
C6 C 0.2643(9) 0.6042(4) 0.5116(6) 0.057(2) Uani 1 1 d D U . . .
H6 H 0.283321 0.630094 0.483883 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1677(10) 0.5784(4) 0.4937(7) 0.067(2) Uani 1 1 d D U . . .
H7 H 0.123105 0.585653 0.453937 0.080 Uiso 1 1 calc R U . . .
C8 C 0.1399(11) 0.5416(4) 0.5365(6) 0.068(2) Uani 1 1 d D U . . .
H8 H 0.073995 0.524003 0.526409 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2074(9) 0.5301(4) 0.5944(6) 0.067(2) Uani 1 1 d D U . . .
H9 H 0.187362 0.504403 0.622111 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3048(10) 0.5562(4) 0.6120(6) 0.061(2) Uani 1 1 d D U . . .
H10 H 0.348997 0.548714 0.651727 0.073 Uiso 1 1 calc R U . . .
C11 C 0.5675(9) 0.5891(4) 0.6093(6) 0.0499(18) Uani 1 1 d . U . . .
C12 C 0.5669(10) 0.5433(4) 0.5783(7) 0.056(2) Uani 1 1 d . U . . .
H12 H 0.502329 0.532528 0.553238 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6609(11) 0.5143(5) 0.5848(7) 0.064(2) Uani 1 1 d . U . . .
H13 H 0.661549 0.484536 0.562446 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7511(10) 0.5291(4) 0.6232(7) 0.056(2) Uani 1 1 d . U . . .
H14 H 0.812263 0.508049 0.629631 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7584(5) 0.57336(18) 0.6536(3) 0.056(2) Uani 1 1 d G U . . .
H15 H 0.824734 0.583359 0.677504 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6632(4) 0.60356(15) 0.6478(2) 0.0549(19) Uani 1 1 d G U . . .
H16 H 0.664466 0.633394 0.670053 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4422(3) 0.79180(13) 0.55511(18) 0.0468(18) Uani 1 1 d G U . . .
C18 C 0.3438(3) 0.81110(15) 0.5808(2) 0.050(2) Uani 1 1 d G U . . .
H18 H 0.307183 0.795696 0.615741 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3032(4) 0.85372(17) 0.5523(2) 0.057(2) Uani 1 1 d G U . . .
H19 H 0.239439 0.867009 0.570782 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3471(4) 0.87782(18) 0.5004(2) 0.057(2) Uani 1 1 d G U . . .
H20 H 0.314037 0.905978 0.482324 0.069 Uiso 1 1 calc R U . . .
C21 C 0.4431(4) 0.85889(17) 0.4753(2) 0.058(2) Uani 1 1 d G U . . .
H21 H 0.476175 0.875190 0.439781 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4938(3) 0.81641(15) 0.5003(2) 0.0549(19) Uani 1 1 d G U . . .
H22 H 0.559085 0.804452 0.481981 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6478(3) 0.75626(12) 0.61381(16) 0.0505(18) Uani 1 1 d G U . . .
C24 C 0.7388(3) 0.72829(14) 0.60263(19) 0.0552(19) Uani 1 1 d G U . . .
H24 H 0.730058 0.700040 0.576824 0.066 Uiso 1 1 calc R U . . .
C25 C 0.8441(3) 0.74180(17) 0.6296(2) 0.061(2) Uani 1 1 d G U . . .
H25 H 0.904910 0.720726 0.626743 0.073 Uiso 1 1 calc R U . . .
C26 C 0.8596(3) 0.78410(18) 0.6592(2) 0.059(2) Uani 1 1 d G U . . .
H26 H 0.932588 0.794007 0.672928 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7699(3) 0.81399(15) 0.6702(2) 0.063(2) Uani 1 1 d G U . . .
H27 H 0.780232 0.843144 0.693694 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6634(3) 0.79919(13) 0.64514(17) 0.053(2) Uani 1 1 d G U . . .
H28 H 0.601568 0.819405 0.650123 0.064 Uiso 1 1 calc R U . . .
C29 C 0.4946(4) 0.6638(2) 0.9821(3) 0.0534(18) Uani 1 1 d G U . . .
H29 H 0.510792 0.644152 1.020331 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5178(4) 0.7120(2) 0.9859(3) 0.0486(19) Uani 1 1 d G U . . .
H30 H 0.549295 0.726654 1.025675 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3190(4) 0.6047(2) 0.9366(3) 0.0587(18) Uani 1 1 d G U . . .
C32 C 0.2690(5) 0.6157(2) 0.9951(3) 0.061(2) Uani 1 1 d G U . . .
H32 H 0.293635 0.643828 1.017559 0.073 Uiso 1 1 calc R U . . .
C33 C 0.1848(10) 0.5898(5) 1.0258(7) 0.065(2) Uani 1 1 d . U . . .
H33 H 0.157892 0.597904 1.068347 0.079 Uiso 1 1 calc R U . . .
C34 C 0.1461(11) 0.5519(5) 0.9882(7) 0.066(2) Uani 1 1 d . U . . .
H34 H 0.085939 0.534598 1.004575 0.079 Uiso 1 1 calc R U . . .
C35 C 0.1878(11) 0.5367(5) 0.9275(8) 0.071(2) Uani 1 1 d . U . . .
H35 H 0.158672 0.509625 0.904130 0.085 Uiso 1 1 calc R U . . .
C36 C 0.2789(10) 0.5645(4) 0.9018(7) 0.0626(19) Uani 1 1 d . U . . .
H36 H 0.310804 0.555192 0.861239 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5269(10) 0.5896(4) 0.8913(7) 0.056(2) Uani 1 1 d . U . . .
C38 C 0.5637(10) 0.5585(4) 0.9411(7) 0.062(2) Uani 1 1 d . U . . .
H38 H 0.542576 0.564275 0.985776 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6301(10) 0.5191(5) 0.9304(8) 0.064(2) Uani 1 1 d . U . . .
H39 H 0.653728 0.499032 0.966881 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6614(10) 0.5097(5) 0.8650(7) 0.064(2) Uani 1 1 d . U . . .
H40 H 0.707249 0.483144 0.857108 0.077 Uiso 1 1 calc R U . . .
C41 C 0.6280(10) 0.5371(4) 0.8144(7) 0.060(2) Uani 1 1 d . U . . .
H41 H 0.648426 0.529416 0.770173 0.072 Uiso 1 1 calc R U . . .
C42 C 0.5606(10) 0.5787(4) 0.8241(7) 0.057(2) Uani 1 1 d . U . . .
H42 H 0.538981 0.598630 0.787055 0.069 Uiso 1 1 calc R U . . .
C43 C 0.4122(10) 0.7981(4) 0.9362(6) 0.0505(18) Uani 1 1 d . U . . .
C44 C 0.3205(10) 0.8178(4) 0.8994(7) 0.056(2) Uani 1 1 d . U . . .
H44 H 0.295069 0.803342 0.858051 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2645(10) 0.8587(4) 0.9218(7) 0.058(2) Uani 1 1 d . U . . .
H45 H 0.198117 0.868950 0.898187 0.070 Uiso 1 1 calc R U . . .
C46 C 0.3054(10) 0.8832(5) 0.9768(7) 0.056(2) Uani 1 1 d . U . . .
H46 H 0.269826 0.911167 0.990896 0.068 Uiso 1 1 calc R U . . .
C47 C 0.3975(10) 0.8669(4) 1.0108(7) 0.056(2) Uani 1 1 d . U . . .
H47 H 0.427379 0.884665 1.048270 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4526(10) 0.8240(4) 0.9933(7) 0.056(2) Uani 1 1 d . U . . .
H48 H 0.515584 0.813211 1.019779 0.067 Uiso 1 1 calc R U . . .
C49 C 0.6178(9) 0.7675(4) 0.8899(6) 0.0481(18) Uani 1 1 d D U . . .
C50 C 0.6327(9) 0.8137(4) 0.8644(6) 0.056(2) Uani 1 1 d D U . . .
H50 H 0.570136 0.834082 0.860923 0.068 Uiso 1 1 calc R U . . .
C51 C 0.7345(8) 0.8314(4) 0.8438(6) 0.061(2) Uani 1 1 d D U . . .
H51 H 0.739403 0.862278 0.825270 0.073 Uiso 1 1 calc R U . . .
C52 C 0.8276(10) 0.8024(4) 0.8513(6) 0.059(2) Uani 1 1 d D U . . .
H52 H 0.897143 0.813658 0.838232 0.071 Uiso 1 1 calc R U . . .
C53 C 0.8195(9) 0.7567(4) 0.8781(6) 0.055(2) Uani 1 1 d D U . . .
H53 H 0.883347 0.737100 0.883356 0.066 Uiso 1 1 calc R U . . .
C54 C 0.7151(8) 0.7398(4) 0.8972(6) 0.053(2) Uani 1 1 d D U . . .
H54 H 0.710601 0.708768 0.915474 0.064 Uiso 1 1 calc R U . . .
C55 C 0.1576(9) 0.6583(5) 0.7168(7) 0.059(2) Uani 1 1 d . U . . .
H55A H 0.146173 0.692619 0.724432 0.071 Uiso 1 1 calc R U . . .
H55B H 0.143640 0.652461 0.667814 0.071 Uiso 1 1 calc R U . . .
C56 C 0.0757(10) 0.6332(4) 0.7514(7) 0.064(2) Uani 1 1 d D U . . .
C57 C 0.0806(10) 0.5830(4) 0.7603(7) 0.071(2) Uani 1 1 d D U . . .
H57 H 0.142861 0.566052 0.745901 0.085 Uiso 1 1 calc R U . . .
C58 C -0.0062(10) 0.5578(5) 0.7905(7) 0.077(2) Uani 1 1 d D U . . .
H58 H -0.004477 0.524266 0.794204 0.093 Uiso 1 1 calc R U . . .
C59 C -0.0940(11) 0.5841(5) 0.8145(7) 0.075(3) Uani 1 1 d D U . . .
H59 H -0.149238 0.567444 0.837081 0.090 Uiso 1 1 calc R U . . .
C60 C -0.1057(11) 0.6329(5) 0.8073(7) 0.076(2) Uani 1 1 d D U . . .
H60 H -0.167538 0.649365 0.823265 0.091 Uiso 1 1 calc R U . . .
C61 C -0.0198(9) 0.6568(5) 0.7748(7) 0.073(2) Uani 1 1 d D U . . .
H61 H -0.026104 0.690020 0.768372 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.732(13) . ?
Fe1 P1 2.188(3) . ?
Fe1 P2 2.205(3) . ?
Fe1 Se2 2.3883(18) . ?
Fe1 Se1 2.4212(18) . ?
Fe1 Se3 2.4399(17) . ?
Fe2 C2 1.697(13) . ?
Fe2 P3 2.194(3) . ?
Fe2 P4 2.217(3) . ?
Fe2 Se2 2.3729(18) . ?
Fe2 Se1 2.4210(18) . ?
Fe2 Se3 2.4487(18) . ?
Se1 C55 1.971(11) . ?
Se3 Se2 2.3177(15) . ?
O1 C1 1.145(12) . ?
O2 C2 1.161(12) . ?
P1 C5 1.790(11) . ?
P1 C3 1.795(12) . ?
P1 C11 1.804(11) . ?
P2 C4 1.770(12) . ?
P2 C17 1.772(5) . ?
P2 C23 1.806(4) . ?
P3 C29 1.753(7) . ?
P3 C37 1.772(12) . ?
P3 C31 1.791(6) . ?
P4 C49 1.766(11) . ?
P4 C43 1.784(12) . ?
P4 C30 1.793(6) . ?
C3 C4 1.305(14) . ?
C5 C10 1.377(9) . ?
C5 C6 1.398(9) . ?
C6 C7 1.376(8) . ?
C7 C8 1.366(9) . ?
C8 C9 1.377(9) . ?
C9 C10 1.385(9) . ?
C11 C16 1.379(12) . ?
C11 C12 1.400(15) . ?
C12 C13 1.370(15) . ?
C13 C14 1.330(15) . ?
C14 C15 1.359(13) . ?
C15 C16 1.4011 . ?
C17 C18 1.3991 . ?
C17 C22 1.4298 . ?
C18 C19 1.3753 . ?
C19 C20 1.3386 . ?
C20 C21 1.3653 . ?
C21 C22 1.3925 . ?
C23 C28 1.3407 . ?
C23 C24 1.3527 . ?
C24 C25 1.3737 . ?
C25 C26 1.3109 . ?
C26 C27 1.3713 . ?
C27 C28 1.3856 . ?
C29 C30 1.3618 . ?
C31 C32 1.3466 . ?
C31 C36 1.369(14) . ?
C32 C33 1.389(13) . ?
C33 C34 1.341(17) . ?
C34 C35 1.370(17) . ?
C35 C36 1.437(17) . ?
C37 C38 1.346(16) . ?
C37 C42 1.419(17) . ?
C38 C39 1.366(16) . ?
C39 C40 1.368(17) . ?
C40 C41 1.284(16) . ?
C41 C42 1.419(15) . ?
C43 C44 1.376(16) . ?
C43 C48 1.381(16) . ?
C44 C45 1.393(15) . ?
C45 C46 1.330(15) . ?
C46 C47 1.320(15) . ?
C47 C48 1.403(15) . ?
C49 C50 1.382(8) . ?
C49 C54 1.383(8) . ?
C50 C51 1.381(9) . ?
C51 C52 1.363(9) . ?
C52 C53 1.370(8) . ?
C53 C54 1.391(8) . ?
C55 C56 1.396(15) . ?
C56 C57 1.398(9) . ?
C56 C61 1.403(9) . ?
C57 C58 1.398(9) . ?
C58 C59 1.370(9) . ?
C59 C60 1.362(9) . ?
C60 C61 1.394(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
C1 Fe1 P1 89.9(4) . . ?
C1 Fe1 P2 87.6(4) . . ?
P1 Fe1 P2 86.02(12) . . ?
C1 Fe1 Se2 102.9(4) . . ?
P1 Fe1 Se2 167.10(11) . . ?
P2 Fe1 Se2 93.16(10) . . ?
C1 Fe1 Se1 95.1(4) . . ?
P1 Fe1 Se1 94.27(10) . . ?
P2 Fe1 Se1 177.23(11) . . ?
Se2 Fe1 Se1 85.94(6) . . ?
C1 Fe1 Se3 160.1(4) . . ?
P1 Fe1 Se3 109.85(10) . . ?
P2 Fe1 Se3 95.21(9) . . ?
Se2 Fe1 Se3 57.36(5) . . ?
Se1 Fe1 Se3 82.10(6) . . ?
C2 Fe2 P3 92.7(4) . . ?
C2 Fe2 P4 94.1(4) . . ?
P3 Fe2 P4 85.77(12) . . ?
C2 Fe2 Se2 103.4(4) . . ?
P3 Fe2 Se2 163.89(11) . . ?
P4 Fe2 Se2 91.51(10) . . ?
C2 Fe2 Se1 91.3(4) . . ?
P3 Fe2 Se1 94.96(10) . . ?
P4 Fe2 Se1 174.47(11) . . ?
Se2 Fe2 Se1 86.28(6) . . ?
C2 Fe2 Se3 159.8(4) . . ?
P3 Fe2 Se3 106.76(10) . . ?
P4 Fe2 Se3 92.61(10) . . ?
Se2 Fe2 Se3 57.44(5) . . ?
Se1 Fe2 Se3 81.92(6) . . ?
C55 Se1 Fe2 111.6(4) . . ?
C55 Se1 Fe1 101.6(4) . . ?
Fe2 Se1 Fe1 87.88(6) . . ?
Se2 Se3 Fe1 60.20(5) . . ?
Se2 Se3 Fe2 59.64(5) . . ?
Fe1 Se3 Fe2 86.83(6) . . ?
Se3 Se2 Fe2 62.93(5) . . ?
Se3 Se2 Fe1 62.44(5) . . ?
Fe2 Se2 Fe1 89.77(6) . . ?
C5 P1 C3 105.7(5) . . ?
C5 P1 C11 102.9(5) . . ?
C3 P1 C11 97.8(5) . . ?
C5 P1 Fe1 114.2(4) . . ?
C3 P1 Fe1 106.9(4) . . ?
C11 P1 Fe1 126.6(4) . . ?
C4 P2 C17 103.4(4) . . ?
C4 P2 C23 104.6(4) . . ?
C17 P2 C23 103.1(2) . . ?
C4 P2 Fe1 107.1(4) . . ?
C17 P2 Fe1 118.6(2) . . ?
C23 P2 Fe1 118.26(18) . . ?
C29 P3 C37 102.3(5) . . ?
C29 P3 C31 101.7(3) . . ?
C37 P3 C31 98.2(5) . . ?
C29 P3 Fe2 109.1(2) . . ?
C37 P3 Fe2 124.2(5) . . ?
C31 P3 Fe2 118.2(2) . . ?
C49 P4 C43 102.8(5) . . ?
C49 P4 C30 100.5(4) . . ?
C43 P4 C30 104.5(5) . . ?
C49 P4 Fe2 117.7(4) . . ?
C43 P4 Fe2 119.5(4) . . ?
C30 P4 Fe2 109.5(2) . . ?
O1 C1 Fe1 178.2(11) . . ?
O2 C2 Fe2 177.3(12) . . ?
C4 C3 P1 118.1(10) . . ?
C3 C4 P2 118.5(10) . . ?
C10 C5 C6 118.3(11) . . ?
C10 C5 P1 121.0(8) . . ?
C6 C5 P1 120.3(9) . . ?
C7 C6 C5 123.0(12) . . ?
C8 C7 C6 117.3(12) . . ?
C7 C8 C9 121.3(13) . . ?
C8 C9 C10 121.0(13) . . ?
C5 C10 C9 119.1(12) . . ?
C16 C11 C12 118.6(10) . . ?
C16 C11 P1 119.0(7) . . ?
C12 C11 P1 122.1(9) . . ?
C13 C12 C11 120.4(12) . . ?
C14 C13 C12 119.5(13) . . ?
C13 C14 C15 123.2(11) . . ?
C14 C15 C16 118.2(6) . . ?
C11 C16 C15 120.0(5) . . ?
C18 C17 C22 119.0 . . ?
C18 C17 P2 122.69(15) . . ?
C22 C17 P2 118.30(15) . . ?
C19 C18 C17 117.5 . . ?
C20 C19 C18 125.9 . . ?
C19 C20 C21 116.5 . . ?
C20 C21 C22 123.3 . . ?
C21 C22 C17 117.8 . . ?
C28 C23 C24 119.3 . . ?
C28 C23 P2 118.84(14) . . ?
C24 C23 P2 121.87(14) . . ?
C23 C24 C25 119.7 . . ?
C26 C25 C24 120.6 . . ?
C25 C26 C27 121.1 . . ?
C26 C27 C28 117.6 . . ?
C23 C28 C27 121.2 . . ?
C30 C29 P3 120.29(18) . . ?
C29 C30 P4 114.83(18) . . ?
C32 C31 C36 116.3(6) . . ?
C32 C31 P3 123.2(2) . . ?
C36 C31 P3 120.5(7) . . ?
C31 C32 C33 127.4(7) . . ?
C34 C33 C32 113.4(13) . . ?
C33 C34 C35 125.5(14) . . ?
C34 C35 C36 116.7(14) . . ?
C31 C36 C35 120.5(13) . . ?
C38 C37 C42 115.4(12) . . ?
C38 C37 P3 123.4(11) . . ?
C42 C37 P3 121.0(9) . . ?
C37 C38 C39 124.3(14) . . ?
C38 C39 C40 118.9(13) . . ?
C41 C40 C39 120.6(13) . . ?
C40 C41 C42 121.7(14) . . ?
C41 C42 C37 119.0(12) . . ?
C44 C43 C48 115.8(12) . . ?
C44 C43 P4 122.4(10) . . ?
C48 C43 P4 121.6(10) . . ?
C43 C44 C45 122.3(12) . . ?
C46 C45 C44 120.4(13) . . ?
C47 C46 C45 118.6(13) . . ?
C46 C47 C48 123.2(13) . . ?
C43 C48 C47 119.3(12) . . ?
C50 C49 C54 115.2(11) . . ?
C50 C49 P4 122.0(8) . . ?
C54 C49 P4 122.8(8) . . ?
C51 C50 C49 124.2(11) . . ?
C52 C51 C50 118.3(12) . . ?
C51 C52 C53 120.6(12) . . ?
C52 C53 C54 119.6(11) . . ?
C49 C54 C53 122.2(11) . . ?
C56 C55 Se1 117.9(9) . . ?
C55 C56 C57 121.8(11) . . ?
C55 C56 C61 121.4(11) . . ?
C57 C56 C61 116.6(13) . . ?
C58 C57 C56 121.3(13) . . ?
C59 C58 C57 118.0(14) . . ?
C60 C59 C58 124.3(14) . . ?
C59 C60 C61 116.2(14) . . ?
C60 C61 C56 123.4(13) . . ?

_refine_diff_density_max         1.336
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.155




# start Validation Reply Form
_vrf_PLAT431_221215a_sq          
;
PROBLEM: Short Inter HL..A Contact  Br1      ..Se2      .       3.09 Ang.  
RESPONSE: This compound consist of positively charged metal ions and negatively 
charged bromine ions, the dissociative Br atom show more motion than adjacent 
atom Se sites. This is common for metal halide compounds.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_180919a
_database_code_depnum_ccdc_archive 'CCDC 2313759'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H53 Cl3 Fe2 O2 P4 Se3'
_chemical_formula_weight         1408.85

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5638(9)
_cell_length_b                   25.932(2)
_cell_length_c                   20.0938(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.552(2)
_cell_angle_gamma                90
_cell_volume                     6019.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2846
_cell_measurement_theta_min      2.525
_cell_measurement_theta_max      25.881

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.578
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6984
_exptl_absorpt_correction_T_max  0.9502
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29270
_diffrn_reflns_av_unetI/netI     0.1857
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_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             10600
_reflns_number_gt                4260
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0005P)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         10600
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1286
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.886
_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 0.63209(9) 0.19962(4) 0.66467(5) 0.0510(3) Uani 1 1 d . . . . .
Fe2 Fe 0.61509(9) 0.19126(4) 0.83154(5) 0.0502(3) Uani 1 1 d . . . . .
Se1 Se 0.71687(7) 0.14172(3) 0.74881(4) 0.0543(2) Uani 1 1 d . . . . .
Se3 Se 0.46973(7) 0.20062(3) 0.73946(4) 0.0554(2) Uani 1 1 d . . . . .
Se2 Se 0.61819(7) 0.26074(3) 0.75280(4) 0.0544(2) Uani 1 1 d . . . . .
Cl3 Cl 0.7553(4) 0.46007(14) 0.78409(19) 0.1833(16) Uani 1 1 d . . . . .
Cl2 Cl 0.5236(4) 0.42559(17) 0.7662(3) 0.244(2) Uani 1 1 d . U . . .
Cl1 Cl 0.8550(2) 0.30975(10) 0.76604(12) 0.0974(8) Uani 1 1 d . . . . .
O1 O 0.8564(5) 0.2196(2) 0.6124(3) 0.0838(19) Uani 1 1 d . . . . .
O2 O 0.8205(5) 0.2088(2) 0.9135(3) 0.0812(19) Uani 1 1 d . . . . .
P1 P 0.58986(18) 0.13759(8) 0.59263(10) 0.0555(6) Uani 1 1 d . . . . .
P2 P 0.54147(19) 0.25264(8) 0.59182(10) 0.0595(6) Uani 1 1 d . . . . .
P3 P 0.51647(18) 0.23642(8) 0.90367(10) 0.0571(6) Uani 1 1 d . . . . .
P4 P 0.57166(19) 0.12367(8) 0.89186(10) 0.0592(6) Uani 1 1 d . . . . .
C1 C 0.8801(6) 0.1600(3) 0.7700(4) 0.082(2) Uani 1 1 d . U . . .
H1A H 0.888503 0.196894 0.764260 0.099 Uiso 1 1 calc R U . . .
H1B H 0.897062 0.152426 0.816720 0.099 Uiso 1 1 calc R U . . .
C2 C 0.9678(8) 0.1341(4) 0.7308(5) 0.084(2) Uani 1 1 d D U . . .
C3 C 0.9691(8) 0.0837(4) 0.7174(4) 0.100(3) Uani 1 1 d D U . . .
H3 H 0.904587 0.064624 0.728431 0.120 Uiso 1 1 calc R U . . .
C4 C 1.0598(8) 0.0567(4) 0.6877(5) 0.107(3) Uani 1 1 d D U . . .
H4 H 1.054837 0.021564 0.678688 0.128 Uiso 1 1 calc R U . . .
C5 C 1.1574(9) 0.0857(4) 0.6728(5) 0.115(3) Uani 1 1 d D U . . .
H5 H 1.219480 0.069826 0.653157 0.138 Uiso 1 1 calc R U . . .
C6 C 1.1618(9) 0.1385(4) 0.6873(5) 0.117(3) Uani 1 1 d D U . . .
H6 H 1.226474 0.157977 0.677612 0.140 Uiso 1 1 calc R U . . .
C7 C 1.0666(8) 0.1617(4) 0.7168(4) 0.106(3) Uani 1 1 d D U . . .
H7 H 1.070085 0.196568 0.727276 0.128 Uiso 1 1 calc R U . . .
C8 C 0.5184(6) 0.1660(3) 0.5205(3) 0.065(2) Uani 1 1 d . U . . .
H8 H 0.494170 0.145192 0.484851 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4999(7) 0.2164(3) 0.5176(4) 0.069(2) Uani 1 1 d . U . . .
H9 H 0.467497 0.232235 0.479626 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5003(7) 0.0838(3) 0.6127(4) 0.062(2) Uani 1 1 d D U . . .
C11 C 0.4536(7) 0.0513(3) 0.5640(4) 0.076(2) Uani 1 1 d D U . . .
H11 H 0.462248 0.059623 0.519484 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3946(7) 0.0071(3) 0.5795(4) 0.088(3) Uani 1 1 d D U . . .
H12 H 0.362273 -0.013228 0.545345 0.106 Uiso 1 1 calc R U . . .
C13 C 0.3831(7) -0.0073(3) 0.6435(4) 0.082(3) Uani 1 1 d D U . . .
H13 H 0.345072 -0.037738 0.653465 0.098 Uiso 1 1 calc R U . . .
C14 C 0.4287(7) 0.0239(3) 0.6942(4) 0.080(2) Uani 1 1 d D U . . .
H14 H 0.422409 0.014471 0.738533 0.096 Uiso 1 1 calc R U . . .
C15 C 0.4832(7) 0.0687(3) 0.6778(4) 0.073(2) Uani 1 1 d D U . . .
H15 H 0.510210 0.090205 0.712205 0.088 Uiso 1 1 calc R U . . .
C16 C 0.7058(7) 0.1027(3) 0.5547(4) 0.0586(19) Uani 1 1 d . U . . .
C17 C 0.7517(7) 0.0594(3) 0.5848(4) 0.074(2) Uani 1 1 d . U . . .
H17 H 0.726743 0.049472 0.626208 0.089 Uiso 1 1 calc R U . . .
C18 C 0.8351(7) 0.0301(4) 0.5541(5) 0.081(2) Uani 1 1 d . U . . .
H18 H 0.865840 0.000756 0.574672 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8709(7) 0.0452(4) 0.4934(5) 0.081(3) Uani 1 1 d . U . . .
H19 H 0.925180 0.025489 0.472039 0.098 Uiso 1 1 calc R U . . .
C20 C 0.8290(7) 0.0880(3) 0.4641(4) 0.074(2) Uani 1 1 d . U . . .
H20 H 0.856083 0.098034 0.423223 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7470(7) 0.1173(3) 0.4933(4) 0.069(2) Uani 1 1 d . U . . .
H21 H 0.718777 0.146966 0.472216 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4019(8) 0.2795(4) 0.6097(4) 0.072(2) Uani 1 1 d . U . . .
C23 C 0.3023(9) 0.2526(4) 0.6012(4) 0.086(3) Uani 1 1 d . U . . .
H23 H 0.305196 0.219487 0.583636 0.103 Uiso 1 1 calc R U . . .
C24 C 0.1964(8) 0.2723(4) 0.6175(4) 0.088(3) Uani 1 1 d . U . . .
H24 H 0.129886 0.252334 0.612168 0.106 Uiso 1 1 calc R U . . .
C25 C 0.1899(9) 0.3215(4) 0.6416(4) 0.095(3) Uani 1 1 d . U . . .
H25 H 0.118467 0.335484 0.650957 0.114 Uiso 1 1 calc R U . . .
C26 C 0.2863(9) 0.3494(4) 0.6517(4) 0.091(3) Uani 1 1 d . U . . .
H26 H 0.281291 0.382513 0.669100 0.109 Uiso 1 1 calc R U . . .
C27 C 0.3941(8) 0.3297(4) 0.6366(4) 0.081(2) Uani 1 1 d . U . . .
H27 H 0.460561 0.349392 0.644167 0.097 Uiso 1 1 calc R U . . .
C28 C 0.6181(7) 0.3079(3) 0.5632(4) 0.069(2) Uani 1 1 d D U . . .
C29 C 0.7117(7) 0.3291(3) 0.5982(4) 0.077(2) Uani 1 1 d D U . . .
H29 H 0.737796 0.313436 0.637690 0.092 Uiso 1 1 calc R U . . .
C30 C 0.7683(8) 0.3726(3) 0.5773(4) 0.092(3) Uani 1 1 d D U . . .
H30 H 0.831848 0.385828 0.601568 0.110 Uiso 1 1 calc R U . . .
C31 C 0.7279(8) 0.3955(4) 0.5197(5) 0.093(3) Uani 1 1 d D U . . .
H31 H 0.764601 0.425080 0.505173 0.112 Uiso 1 1 calc R U . . .
C32 C 0.6359(8) 0.3766(4) 0.4826(5) 0.094(3) Uani 1 1 d D U . . .
H32 H 0.611312 0.392211 0.442751 0.113 Uiso 1 1 calc R U . . .
C33 C 0.5805(7) 0.3338(3) 0.5061(4) 0.082(2) Uani 1 1 d D U . . .
H33 H 0.515044 0.321698 0.482457 0.098 Uiso 1 1 calc R U . . .
C34 C 0.4956(6) 0.1946(3) 0.9752(4) 0.062(2) Uani 1 1 d . U . . .
H34 H 0.466086 0.207516 1.014143 0.075 Uiso 1 1 calc R U . . .
C35 C 0.5226(6) 0.1472(3) 0.9704(4) 0.066(2) Uani 1 1 d . U . . .
H35 H 0.517210 0.125065 1.006591 0.079 Uiso 1 1 calc R U . . .
C36 C 0.5788(7) 0.2930(3) 0.9403(4) 0.064(2) Uani 1 1 d D U . . .
C37 C 0.6753(7) 0.3173(3) 0.9181(4) 0.065(2) Uani 1 1 d D U . . .
H37 H 0.711749 0.303021 0.882093 0.078 Uiso 1 1 calc R U . . .
C38 C 0.7211(7) 0.3617(3) 0.9461(4) 0.083(3) Uani 1 1 d D U . . .
H38 H 0.785455 0.377184 0.928364 0.099 Uiso 1 1 calc R U . . .
C39 C 0.6712(8) 0.3827(3) 1.0001(4) 0.082(3) Uani 1 1 d D U . . .
H39 H 0.703207 0.411822 1.020737 0.099 Uiso 1 1 calc R U . . .
C40 C 0.5745(8) 0.3607(3) 1.0234(4) 0.088(3) Uani 1 1 d D U . . .
H40 H 0.538732 0.375404 1.059392 0.106 Uiso 1 1 calc R U . . .
C41 C 0.5286(7) 0.3163(3) 0.9938(4) 0.079(2) Uani 1 1 d D U . . .
H41 H 0.462139 0.301849 1.010397 0.094 Uiso 1 1 calc R U . . .
C42 C 0.3725(7) 0.2574(4) 0.8797(4) 0.065(2) Uani 1 1 d . U . . .
C43 C 0.3560(8) 0.3036(4) 0.8443(4) 0.076(2) Uani 1 1 d . U . . .
H43 H 0.419707 0.323949 0.835527 0.091 Uiso 1 1 calc R U . . .
C44 C 0.2481(9) 0.3192(4) 0.8223(4) 0.086(3) Uani 1 1 d . U . . .
H44 H 0.238666 0.350365 0.799916 0.103 Uiso 1 1 calc R U . . .
C45 C 0.1558(8) 0.2894(4) 0.8330(4) 0.086(3) Uani 1 1 d . U . . .
H45 H 0.082639 0.299933 0.817380 0.103 Uiso 1 1 calc R U . . .
C46 C 0.1682(8) 0.2436(4) 0.8667(4) 0.092(3) Uani 1 1 d . U . . .
H46 H 0.104060 0.222852 0.873138 0.110 Uiso 1 1 calc R U . . .
C47 C 0.2767(8) 0.2286(4) 0.8911(4) 0.079(2) Uani 1 1 d . U . . .
H47 H 0.284522 0.198308 0.915738 0.094 Uiso 1 1 calc R U . . .
C48 C 0.4544(8) 0.0783(3) 0.8736(4) 0.066(2) Uani 1 1 d . U . . .
C49 C 0.3530(8) 0.0957(4) 0.8412(4) 0.078(2) Uani 1 1 d . U . . .
H49 H 0.349928 0.128764 0.823408 0.093 Uiso 1 1 calc R U . . .
C50 C 0.2568(8) 0.0641(4) 0.8352(4) 0.079(2) Uani 1 1 d . U . . .
H50 H 0.189080 0.076157 0.813845 0.095 Uiso 1 1 calc R U . . .
C51 C 0.2607(9) 0.0162(4) 0.8600(5) 0.092(3) Uani 1 1 d . U . . .
H51 H 0.194730 -0.004339 0.856944 0.110 Uiso 1 1 calc R U . . .
C52 C 0.3601(9) -0.0030(4) 0.8898(5) 0.093(3) Uani 1 1 d . U . . .
H52 H 0.363348 -0.037097 0.904274 0.112 Uiso 1 1 calc R U . . .
C53 C 0.4562(8) 0.0286(4) 0.8982(4) 0.082(2) Uani 1 1 d . U . . .
H53 H 0.522516 0.016289 0.920725 0.098 Uiso 1 1 calc R U . . .
C54 C 0.6935(7) 0.0823(3) 0.9131(4) 0.067(2) Uani 1 1 d . U . . .
C55 C 0.7292(8) 0.0453(3) 0.8699(4) 0.082(2) Uani 1 1 d . U . . .
H55 H 0.683476 0.037892 0.831860 0.098 Uiso 1 1 calc R U . . .
C56 C 0.8300(9) 0.0192(4) 0.8814(5) 0.097(3) Uani 1 1 d . U . . .
H56 H 0.854805 -0.004953 0.850914 0.116 Uiso 1 1 calc R U . . .
C57 C 0.8923(9) 0.0287(4) 0.9370(6) 0.102(3) Uani 1 1 d . U . . .
H57 H 0.959832 0.009957 0.945619 0.122 Uiso 1 1 calc R U . . .
C58 C 0.8609(8) 0.0652(4) 0.9824(5) 0.091(3) Uani 1 1 d . U . . .
H58 H 0.907253 0.070955 1.020669 0.109 Uiso 1 1 calc R U . . .
C59 C 0.7602(8) 0.0935(3) 0.9710(4) 0.074(2) Uani 1 1 d . U . . .
H59 H 0.737883 0.118737 1.000691 0.088 Uiso 1 1 calc R U . . .
C60 C 0.7660(7) 0.2105(3) 0.6314(4) 0.059(2) Uani 1 1 d . U . . .
C61 C 0.7377(8) 0.2017(3) 0.8812(4) 0.066(2) Uani 1 1 d . U . . .
C62 C 0.6643(11) 0.4107(5) 0.7676(6) 0.164(5) Uani 1 1 d . U . . .
H62A H 0.681786 0.396176 0.724726 0.197 Uiso 1 1 calc R U . . .
H62B H 0.678934 0.384111 0.800914 0.197 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 C60 1.736(9) . ?
Fe1 P1 2.204(2) . ?
Fe1 P2 2.235(2) . ?
Fe1 Se2 2.3874(13) . ?
Fe1 Se1 2.4344(12) . ?
Fe1 Se3 2.4567(14) . ?
Fe2 C61 1.719(9) . ?
Fe2 P4 2.202(2) . ?
Fe2 P3 2.218(2) . ?
Fe2 Se2 2.3992(13) . ?
Fe2 Se1 2.4440(13) . ?
Fe2 Se3 2.4557(12) . ?
Se1 C1 1.974(7) . ?
Se3 Se2 2.3257(11) . ?
Cl3 C62 1.681(12) . ?
Cl2 C62 1.670(12) . ?
O1 C60 1.154(8) . ?
O2 C61 1.146(8) . ?
P1 C10 1.793(8) . ?
P1 C8 1.795(7) . ?
P1 C16 1.813(8) . ?
P2 C28 1.793(9) . ?
P2 C22 1.809(9) . ?
P2 C9 1.810(8) . ?
P3 C36 1.778(8) . ?
P3 C42 1.797(8) . ?
P3 C34 1.826(8) . ?
P4 C54 1.807(8) . ?
P4 C35 1.806(8) . ?
P4 C48 1.819(9) . ?
C1 C2 1.473(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.335(8) . ?
C2 C7 1.387(8) . ?
C3 C4 1.414(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.326(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.383(7) . ?
C10 C15 1.389(7) . ?
C11 C12 1.378(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.370(9) . ?
C16 C21 1.394(10) . ?
C17 C18 1.393(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.362(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.336(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(10) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.351(11) . ?
C22 C27 1.412(11) . ?
C23 C24 1.380(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.337(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.379(7) . ?
C28 C33 1.383(7) . ?
C29 C30 1.378(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.376(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.273(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.374(7) . ?
C36 C41 1.384(7) . ?
C37 C38 1.376(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.366(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.358(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(7) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C47 1.364(10) . ?
C42 C43 1.401(10) . ?
C43 C44 1.366(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.343(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(10) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.380(10) . ?
C48 C49 1.390(10) . ?
C49 C50 1.383(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.338(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.367(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(10) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.370(10) . ?
C54 C59 1.397(9) . ?
C55 C56 1.359(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.324(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.374(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.387(10) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?

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
C60 Fe1 P1 92.3(3) . . ?
C60 Fe1 P2 92.8(3) . . ?
P1 Fe1 P2 86.28(8) . . ?
C60 Fe1 Se2 105.6(3) . . ?
P1 Fe1 Se2 162.06(8) . . ?
P2 Fe1 Se2 91.85(7) . . ?
C60 Fe1 Se1 91.7(3) . . ?
P1 Fe1 Se1 94.39(7) . . ?
P2 Fe1 Se1 175.50(8) . . ?
Se2 Fe1 Se1 86.14(4) . . ?
C60 Fe1 Se3 162.3(3) . . ?
P1 Fe1 Se3 104.86(7) . . ?
P2 Fe1 Se3 92.60(7) . . ?
Se2 Fe1 Se3 57.36(4) . . ?
Se1 Fe1 Se3 82.92(4) . . ?
C61 Fe2 P4 90.5(3) . . ?
C61 Fe2 P3 88.4(3) . . ?
P4 Fe2 P3 85.64(9) . . ?
C61 Fe2 Se2 103.2(3) . . ?
P4 Fe2 Se2 166.26(7) . . ?
P3 Fe2 Se2 93.30(7) . . ?
C61 Fe2 Se1 93.9(3) . . ?
P4 Fe2 Se1 94.85(7) . . ?
P3 Fe2 Se1 177.64(7) . . ?
Se2 Fe2 Se1 85.67(4) . . ?
C61 Fe2 Se3 160.2(3) . . ?
P4 Fe2 Se3 109.16(7) . . ?
P3 Fe2 Se3 94.91(7) . . ?
Se2 Fe2 Se3 57.23(3) . . ?
Se1 Fe2 Se3 82.75(4) . . ?
C1 Se1 Fe1 110.7(3) . . ?
C1 Se1 Fe2 102.2(2) . . ?
Fe1 Se1 Fe2 87.53(4) . . ?
Se2 Se3 Fe2 60.16(4) . . ?
Se2 Se3 Fe1 59.82(4) . . ?
Fe2 Se3 Fe1 86.77(4) . . ?
Se3 Se2 Fe1 62.82(4) . . ?
Se3 Se2 Fe2 62.61(4) . . ?
Fe1 Se2 Fe2 89.66(4) . . ?
C10 P1 C8 104.6(4) . . ?
C10 P1 C16 98.8(4) . . ?
C8 P1 C16 100.8(4) . . ?
C10 P1 Fe1 122.2(3) . . ?
C8 P1 Fe1 108.1(3) . . ?
C16 P1 Fe1 119.6(3) . . ?
C28 P2 C22 102.3(4) . . ?
C28 P2 C9 105.5(4) . . ?
C22 P2 C9 99.0(4) . . ?
C28 P2 Fe1 118.5(3) . . ?
C22 P2 Fe1 120.3(3) . . ?
C9 P2 Fe1 108.7(3) . . ?
C36 P3 C42 102.4(4) . . ?
C36 P3 C34 103.3(4) . . ?
C42 P3 C34 103.8(4) . . ?
C36 P3 Fe2 119.7(3) . . ?
C42 P3 Fe2 118.8(3) . . ?
C34 P3 Fe2 106.9(3) . . ?
C54 P4 C35 105.4(4) . . ?
C54 P4 C48 103.3(4) . . ?
C35 P4 C48 97.7(4) . . ?
C54 P4 Fe2 114.1(3) . . ?
C35 P4 Fe2 107.5(3) . . ?
C48 P4 Fe2 126.1(3) . . ?
C2 C1 Se1 116.7(6) . . ?
C2 C1 H1A 108.1 . . ?
Se1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Se1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C7 116.5(10) . . ?
C3 C2 C1 124.7(9) . . ?
C7 C2 C1 117.8(9) . . ?
C2 C3 C4 125.8(10) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C5 C4 C3 116.4(10) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 120.2(11) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 118.9(11) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 122.2(10) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 P1 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
P1 C8 H8 119.7 . . ?
C8 C9 P2 116.0(6) . . ?
C8 C9 H9 122.0 . . ?
P2 C9 H9 122.0 . . ?
C11 C10 C15 115.3(8) . . ?
C11 C10 P1 121.7(6) . . ?
C15 C10 P1 122.6(6) . . ?
C12 C11 C10 122.0(8) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.2(8) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.9(8) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C10 123.5(8) . . ?
C14 C15 H15 118.3 . . ?
C10 C15 H15 118.3 . . ?
C17 C16 C21 118.2(8) . . ?
C17 C16 P1 120.1(7) . . ?
C21 C16 P1 121.7(6) . . ?
C16 C17 C18 120.9(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.9(9) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C18 120.9(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.2(9) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 119.9(8) . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C23 C22 C27 117.1(9) . . ?
C23 C22 P2 122.6(8) . . ?
C27 C22 P2 120.2(8) . . ?
C22 C23 C24 122.6(10) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 119.5(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.1(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.0(10) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 119.6(10) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C29 C28 C33 116.1(8) . . ?
C29 C28 P2 122.9(6) . . ?
C33 C28 P2 120.8(7) . . ?
C30 C29 C28 122.9(9) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C31 C30 C29 117.8(9) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C32 C31 C30 122.5(9) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 117.8(9) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 H32 121.1 . . ?
C32 C33 C28 122.9(9) . . ?
C32 C33 H33 118.6 . . ?
C28 C33 H33 118.6 . . ?
C35 C34 P3 118.2(7) . . ?
C35 C34 H34 120.9 . . ?
P3 C34 H34 120.9 . . ?
C34 C35 P4 118.7(7) . . ?
C34 C35 H35 120.7 . . ?
P4 C35 H35 120.7 . . ?
C37 C36 C41 115.2(8) . . ?
C37 C36 P3 124.4(6) . . ?
C41 C36 P3 120.4(6) . . ?
C36 C37 C38 123.7(8) . . ?
C36 C37 H37 118.1 . . ?
C38 C37 H37 118.1 . . ?
C39 C38 C37 119.3(9) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C40 C39 C38 119.4(9) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.3(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 122.0(8) . . ?
C36 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C47 C42 C43 117.4(8) . . ?
C47 C42 P3 122.5(8) . . ?
C43 C42 P3 119.9(7) . . ?
C44 C43 C42 121.3(9) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 120.0(10) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.7(10) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 119.5(10) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C42 C47 C46 121.1(9) . . ?
C42 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C53 C48 C49 117.9(8) . . ?
C53 C48 P4 122.2(7) . . ?
C49 C48 P4 119.4(7) . . ?
C50 C49 C48 120.5(9) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 120.2(10) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 121.0(10) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C53 119.4(10) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 120.7(9) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C59 120.2(8) . . ?
C55 C54 P4 121.3(7) . . ?
C59 C54 P4 118.0(7) . . ?
C56 C55 C54 121.4(9) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C57 C56 C55 118.7(10) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C58 122.6(10) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C59 120.0(9) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 117.1(9) . . ?
C58 C59 H59 121.5 . . ?
C54 C59 H59 121.5 . . ?
O1 C60 Fe1 176.0(8) . . ?
O2 C61 Fe2 178.9(8) . . ?
Cl2 C62 Cl3 115.3(8) . . ?
Cl2 C62 H62A 108.4 . . ?
Cl3 C62 H62A 108.4 . . ?
Cl2 C62 H62B 108.4 . . ?
Cl3 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?

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
Se1 C1 C2 C3 -45.5(12) . . . . ?
Se1 C1 C2 C7 146.4(8) . . . . ?
C7 C2 C3 C4 -2.8(16) . . . . ?
C1 C2 C3 C4 -171.0(9) . . . . ?
C2 C3 C4 C5 1.4(16) . . . . ?
C3 C4 C5 C6 0.1(15) . . . . ?
C4 C5 C6 C7 -0.2(16) . . . . ?
C3 C2 C7 C6 2.6(15) . . . . ?
C1 C2 C7 C6 171.7(8) . . . . ?
C5 C6 C7 C2 -1.2(16) . . . . ?
C10 P1 C8 C9 131.8(7) . . . . ?
C16 P1 C8 C9 -126.1(7) . . . . ?
Fe1 P1 C8 C9 0.1(8) . . . . ?
P1 C8 C9 P2 -4.1(10) . . . . ?
C28 P2 C9 C8 134.3(7) . . . . ?
C22 P2 C9 C8 -120.2(7) . . . . ?
Fe1 P2 C9 C8 6.1(8) . . . . ?
C8 P1 C10 C11 42.7(8) . . . . ?
C16 P1 C10 C11 -60.9(7) . . . . ?
Fe1 P1 C10 C11 165.7(6) . . . . ?
C8 P1 C10 C15 -144.3(7) . . . . ?
C16 P1 C10 C15 112.0(7) . . . . ?
Fe1 P1 C10 C15 -21.4(8) . . . . ?
C15 C10 C11 C12 -0.2(12) . . . . ?
P1 C10 C11 C12 173.3(7) . . . . ?
C10 C11 C12 C13 -2.1(14) . . . . ?
C11 C12 C13 C14 1.8(14) . . . . ?
C12 C13 C14 C15 0.7(14) . . . . ?
C13 C14 C15 C10 -3.1(14) . . . . ?
C11 C10 C15 C14 2.8(13) . . . . ?
P1 C10 C15 C14 -170.6(7) . . . . ?
C10 P1 C16 C17 -45.7(7) . . . . ?
C8 P1 C16 C17 -152.5(7) . . . . ?
Fe1 P1 C16 C17 89.3(7) . . . . ?
C10 P1 C16 C21 131.2(7) . . . . ?
C8 P1 C16 C21 24.4(7) . . . . ?
Fe1 P1 C16 C21 -93.8(6) . . . . ?
C21 C16 C17 C18 -1.5(12) . . . . ?
P1 C16 C17 C18 175.5(6) . . . . ?
C16 C17 C18 C19 0.1(13) . . . . ?
C17 C18 C19 C20 1.5(14) . . . . ?
C18 C19 C20 C21 -1.6(14) . . . . ?
C19 C20 C21 C16 0.1(13) . . . . ?
C17 C16 C21 C20 1.5(12) . . . . ?
P1 C16 C21 C20 -175.5(6) . . . . ?
C28 P2 C22 C23 146.8(7) . . . . ?
C9 P2 C22 C23 38.6(8) . . . . ?
Fe1 P2 C22 C23 -79.3(7) . . . . ?
C28 P2 C22 C27 -36.4(7) . . . . ?
C9 P2 C22 C27 -144.6(7) . . . . ?
Fe1 P2 C22 C27 97.5(7) . . . . ?
C27 C22 C23 C24 0.2(13) . . . . ?
P2 C22 C23 C24 177.1(6) . . . . ?
C22 C23 C24 C25 1.8(13) . . . . ?
C23 C24 C25 C26 -2.7(14) . . . . ?
C24 C25 C26 C27 1.5(14) . . . . ?
C25 C26 C27 C22 0.5(13) . . . . ?
C23 C22 C27 C26 -1.3(12) . . . . ?
P2 C22 C27 C26 -178.3(6) . . . . ?
C22 P2 C28 C29 112.7(8) . . . . ?
C9 P2 C28 C29 -144.2(7) . . . . ?
Fe1 P2 C28 C29 -22.2(8) . . . . ?
C22 P2 C28 C33 -62.9(7) . . . . ?
C9 P2 C28 C33 40.2(8) . . . . ?
Fe1 P2 C28 C33 162.2(6) . . . . ?
C33 C28 C29 C30 -2.1(13) . . . . ?
P2 C28 C29 C30 -177.9(7) . . . . ?
C28 C29 C30 C31 0.8(14) . . . . ?
C29 C30 C31 C32 -0.8(15) . . . . ?
C30 C31 C32 C33 2.1(15) . . . . ?
C31 C32 C33 C28 -3.5(14) . . . . ?
C29 C28 C33 C32 3.4(13) . . . . ?
P2 C28 C33 C32 179.4(7) . . . . ?
C36 P3 C34 C35 -136.6(7) . . . . ?
C42 P3 C34 C35 116.9(7) . . . . ?
Fe2 P3 C34 C35 -9.5(7) . . . . ?
P3 C34 C35 P4 -3.5(9) . . . . ?
C54 P4 C35 C34 137.1(7) . . . . ?
C48 P4 C35 C34 -116.8(7) . . . . ?
Fe2 P4 C35 C34 15.0(7) . . . . ?
C42 P3 C36 C37 -120.5(8) . . . . ?
C34 P3 C36 C37 131.9(7) . . . . ?
Fe2 P3 C36 C37 13.4(8) . . . . ?
C42 P3 C36 C41 57.8(7) . . . . ?
C34 P3 C36 C41 -49.8(7) . . . . ?
Fe2 P3 C36 C41 -168.3(6) . . . . ?
C41 C36 C37 C38 0.2(12) . . . . ?
P3 C36 C37 C38 178.6(6) . . . . ?
C36 C37 C38 C39 1.8(13) . . . . ?
C37 C38 C39 C40 -2.8(13) . . . . ?
C38 C39 C40 C41 1.9(14) . . . . ?
C37 C36 C41 C40 -1.2(12) . . . . ?
P3 C36 C41 C40 -179.6(6) . . . . ?
C39 C40 C41 C36 0.2(13) . . . . ?
C36 P3 C42 C47 -135.2(7) . . . . ?
C34 P3 C42 C47 -27.9(8) . . . . ?
Fe2 P3 C42 C47 90.5(7) . . . . ?
C36 P3 C42 C43 48.8(7) . . . . ?
C34 P3 C42 C43 156.0(6) . . . . ?
Fe2 P3 C42 C43 -85.5(7) . . . . ?
C47 C42 C43 C44 0.3(12) . . . . ?
P3 C42 C43 C44 176.5(6) . . . . ?
C42 C43 C44 C45 -1.8(13) . . . . ?
C43 C44 C45 C46 0.9(14) . . . . ?
C44 C45 C46 C47 1.4(14) . . . . ?
C43 C42 C47 C46 2.0(12) . . . . ?
P3 C42 C47 C46 -174.1(6) . . . . ?
C45 C46 C47 C42 -2.9(13) . . . . ?
C54 P4 C48 C53 22.6(8) . . . . ?
C35 P4 C48 C53 -85.3(8) . . . . ?
Fe2 P4 C48 C53 156.4(6) . . . . ?
C54 P4 C48 C49 -165.8(6) . . . . ?
C35 P4 C48 C49 86.3(7) . . . . ?
Fe2 P4 C48 C49 -32.0(8) . . . . ?
C53 C48 C49 C50 1.2(12) . . . . ?
P4 C48 C49 C50 -170.7(6) . . . . ?
C48 C49 C50 C51 -0.7(13) . . . . ?
C49 C50 C51 C52 -2.0(14) . . . . ?
C50 C51 C52 C53 4.2(15) . . . . ?
C49 C48 C53 C52 1.0(13) . . . . ?
P4 C48 C53 C52 172.6(7) . . . . ?
C51 C52 C53 C48 -3.6(14) . . . . ?
C35 P4 C54 C55 158.6(7) . . . . ?
C48 P4 C54 C55 56.6(8) . . . . ?
Fe2 P4 C54 C55 -83.7(7) . . . . ?
C35 P4 C54 C59 -29.7(8) . . . . ?
C48 P4 C54 C59 -131.7(7) . . . . ?
Fe2 P4 C54 C59 88.0(7) . . . . ?
C59 C54 C55 C56 -0.9(13) . . . . ?
P4 C54 C55 C56 170.5(7) . . . . ?
C54 C55 C56 C57 2.4(15) . . . . ?
C55 C56 C57 C58 -2.2(16) . . . . ?
C56 C57 C58 C59 0.5(16) . . . . ?
C57 C58 C59 C54 1.1(13) . . . . ?
C55 C54 C59 C58 -0.8(12) . . . . ?
P4 C54 C59 C58 -172.6(6) . . . . ?

_refine_diff_density_max         0.781
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_221217a_sq
_database_code_depnum_ccdc_archive 'CCDC 2313761'
loop_
_audit_author_name
_audit_author_address
'qianli li'
;liaocheng university
China
;
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H51 Fe2 I3 O2 P4 Se3'
_chemical_formula_weight         1669.17

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.086(3)
_cell_length_b                   12.1078(15)
_cell_length_c                   27.073(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.492(5)
_cell_angle_gamma                90
_cell_volume                     7041.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5216
_cell_measurement_theta_min      2.427
_cell_measurement_theta_max      27.295

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             3224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.405
_shelx_estimated_absorpt_T_min   0.629
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6291
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33012
_diffrn_reflns_av_unetI/netI     0.1947
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12374
_reflns_number_gt                4754
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1507P)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         12374
_refine_ls_number_parameters     536
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2635
_refine_ls_wR_factor_gt          0.2279
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_restrained_S_all      0.789
_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 0.63669(6) 0.72073(10) 0.41350(5) 0.0416(4) Uani 1 1 d . . . . .
Se2 Se 0.76440(6) 0.57994(11) 0.48072(6) 0.0479(4) Uani 1 1 d . . . . .
Se3 Se 0.71538(7) 0.61064(11) 0.54104(6) 0.0516(4) Uani 1 1 d . . . . .
Fe1 Fe 0.72774(8) 0.76186(15) 0.48953(7) 0.0425(5) Uani 1 1 d . . . . .
Fe2 Fe 0.65392(8) 0.54291(14) 0.45581(7) 0.0372(5) Uani 1 1 d . . . . .
I1 I 0.12459(7) 0.81763(12) 0.10570(7) 0.1124(6) Uani 1 1 d . . . . .
I2 I 0.23130(8) 0.97128(18) 0.17731(6) 0.1281(7) Uani 1 1 d . . . . .
I3 I 0.32289(12) 1.1309(2) 0.22723(9) 0.1786(10) Uani 1 1 d . . . . .
O1 O 0.6645(6) 0.9482(10) 0.5154(4) 0.083(4) Uani 1 1 d . . . . .
O2 O 0.5325(5) 0.5336(8) 0.4606(4) 0.066(3) Uani 1 1 d . . . . .
P1 P 0.77273(17) 0.8468(3) 0.43880(15) 0.0467(9) Uani 1 1 d . . . . .
P2 P 0.81537(18) 0.8144(3) 0.55767(15) 0.0541(10) Uani 1 1 d . . . . .
P3 P 0.66827(16) 0.3647(3) 0.48347(14) 0.0427(8) Uani 1 1 d . . . . .
P4 P 0.61796(15) 0.4706(3) 0.37416(13) 0.0375(8) Uani 1 1 d . . . . .
C1 C 0.6909(7) 0.8736(14) 0.5072(6) 0.057(4) Uani 1 1 d . . . . .
C2 C 0.5824(6) 0.5430(10) 0.4586(5) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.8459(7) 0.9036(11) 0.4819(7) 0.061(4) Uani 1 1 d . . . . .
H3 H 0.870882 0.943397 0.468070 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8631(6) 0.8879(11) 0.5324(6) 0.053(4) Uani 1 1 d . . . . .
H4 H 0.900889 0.915984 0.555261 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7348(2) 0.9610(3) 0.39539(17) 0.049(4) Uani 1 1 d G . . . .
C6 C 0.7697(3) 1.0135(4) 0.36906(19) 0.062(4) Uani 1 1 d G . . . .
H6 H 0.809820 0.989621 0.374398 0.075 Uiso 1 1 calc R U . . .
C7 C 0.7444(3) 1.0993(4) 0.3358(2) 0.070(5) Uani 1 1 d G . . . .
H7 H 0.768347 1.137010 0.320147 0.084 Uiso 1 1 calc R U . . .
C8 C 0.6834(3) 1.1312(4) 0.3251(2) 0.063(4) Uani 1 1 d G . . . .
H8 H 0.665095 1.189190 0.302117 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6505(3) 1.0705(5) 0.3510(2) 0.059(4) Uani 1 1 d G . . . .
H9 H 0.608693 1.086505 0.343127 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6769(2) 0.9918(4) 0.38594(18) 0.043(3) Uani 1 1 d G . . . .
H10 H 0.654425 0.957942 0.404043 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7968(2) 0.7597(3) 0.39644(19) 0.055(4) Uani 1 1 d G . . . .
C12 C 0.8551(3) 0.7203(4) 0.4081(2) 0.089(6) Uani 1 1 d G . . . .
H12 H 0.886282 0.735245 0.440784 0.107 Uiso 1 1 calc R U . . .
C13 C 0.8680(3) 0.6545(5) 0.3688(3) 0.107(7) Uani 1 1 d G U . . .
H13 H 0.907470 0.623734 0.377733 0.128 Uiso 1 1 calc R U . . .
C14 C 0.8256(4) 0.6355(5) 0.3199(3) 0.107(8) Uani 1 1 d G U . . .
H14 H 0.835427 0.595292 0.294789 0.128 Uiso 1 1 calc R U . . .
C15 C 0.7696(3) 0.6766(4) 0.3094(2) 0.091(6) Uani 1 1 d G . . . .
H15 H 0.740505 0.664910 0.275378 0.109 Uiso 1 1 calc R U . . .
C16 C 0.7500(3) 0.7350(4) 0.3438(2) 0.059(4) Uani 1 1 d G . . . .
H16 H 0.708926 0.757979 0.334227 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8066(3) 0.9037(4) 0.60677(19) 0.077(4) Uani 1 1 d DG U . . .
C18 C 0.7679(3) 0.8710(5) 0.6333(2) 0.088(4) Uani 1 1 d DG U . . .
H18 H 0.750830 0.800469 0.627572 0.106 Uiso 1 1 calc R U . . .
C19 C 0.7543(4) 0.9410(6) 0.6678(2) 0.093(4) Uani 1 1 d DG U . . .
H19 H 0.727903 0.918977 0.684996 0.112 Uiso 1 1 calc R U . . .
C20 C 0.7811(4) 1.0449(6) 0.6762(2) 0.095(4) Uani 1 1 d DG U . . .
H20 H 0.772818 1.093277 0.699453 0.115 Uiso 1 1 calc R U . . .
C21 C 0.8199(4) 1.0779(5) 0.6503(2) 0.092(4) Uani 1 1 d DG U . . .
H21 H 0.837488 1.148063 0.656614 0.110 Uiso 1 1 calc R U . . .
C22 C 0.8330(3) 1.0078(4) 0.6152(2) 0.090(4) Uani 1 1 d DG U . . .
H22 H 0.858967 1.030401 0.597726 0.108 Uiso 1 1 calc R U . . .
C23 C 0.8623(3) 0.7108(4) 0.6012(2) 0.082(4) Uani 0.505(15) 1 d DG U P A 1
C24 C 0.9010(3) 0.6477(4) 0.5841(2) 0.084(6) Uani 0.505(15) 1 d DG U P A 1
H24 H 0.903841 0.662321 0.551315 0.101 Uiso 0.505(15) 1 calc R U P A 1
C25 C 0.9356(3) 0.5626(5) 0.6153(3) 0.087(6) Uani 0.505(15) 1 d DG U P A 1
H25 H 0.962338 0.520742 0.604199 0.104 Uiso 0.505(15) 1 calc R U P A 1
C26 C 0.9296(4) 0.5413(6) 0.6633(3) 0.083(6) Uani 0.505(15) 1 d DG U P A 1
H26 H 0.955597 0.489852 0.686372 0.100 Uiso 0.505(15) 1 calc R U P A 1
C27 C 0.8854(4) 0.5955(5) 0.6774(3) 0.092(6) Uani 0.505(15) 1 d DG U P A 1
H27 H 0.878355 0.574449 0.707773 0.110 Uiso 0.505(15) 1 calc R U P A 1
C28 C 0.8518(3) 0.6806(5) 0.6464(2) 0.082(5) Uani 0.505(15) 1 d DG U P A 1
H28 H 0.822075 0.717732 0.655874 0.099 Uiso 0.505(15) 1 calc R U P A 1
C23' C 0.8731(3) 0.7029(4) 0.5867(2) 0.082(4) Uani 0.495(15) 1 d G U P A 2
C24' C 0.9111(3) 0.6612(4) 0.5638(2) 0.084(6) Uani 0.495(15) 1 d G . P A 2
H24' H 0.912465 0.696153 0.533706 0.101 Uiso 0.495(15) 1 calc R U P A 2
C25' C 0.9493(3) 0.5667(5) 0.5830(3) 0.087(6) Uani 0.495(15) 1 d G . P A 2
H25' H 0.971326 0.529317 0.565551 0.104 Uiso 0.495(15) 1 calc R U P A 2
C26' C 0.9478(4) 0.5383(5) 0.6357(3) 0.083(6) Uani 0.495(15) 1 d G . P A 2
H26' H 0.975271 0.483437 0.654475 0.100 Uiso 0.495(15) 1 calc R U P A 2
C27' C 0.9146(4) 0.5788(5) 0.6577(3) 0.092(6) Uani 0.495(15) 1 d G . P A 2
H27' H 0.916301 0.552855 0.690566 0.110 Uiso 0.495(15) 1 calc R U P A 2
C28' C 0.8757(3) 0.6613(5) 0.6331(2) 0.082(5) Uani 0.495(15) 1 d G U P A 2
H28' H 0.849544 0.690415 0.649001 0.099 Uiso 0.495(15) 1 calc R U P A 2
C29 C 0.6244(6) 0.2796(12) 0.4285(7) 0.057(4) Uani 1 1 d . . . . .
H29 H 0.618837 0.204602 0.432683 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5996(6) 0.3289(11) 0.3806(6) 0.051(4) Uani 1 1 d . . . . .
H30 H 0.573433 0.289812 0.351382 0.061 Uiso 1 1 calc R U . . .
C31 C 0.74580(17) 0.3101(3) 0.50174(17) 0.053(4) Uani 1 1 d G . . . .
C32 C 0.76571(18) 0.2542(3) 0.46423(18) 0.064(4) Uani 1 1 d G . . . .
H32 H 0.738750 0.239710 0.429722 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8278(2) 0.2229(4) 0.4826(2) 0.086(6) Uani 1 1 d G . . . .
H33 H 0.842272 0.189853 0.458281 0.103 Uiso 1 1 calc R U . . .
C34 C 0.8667(2) 0.2354(5) 0.5295(2) 0.081(5) Uani 1 1 d G U . . .
H34 H 0.906608 0.206395 0.538930 0.097 Uiso 1 1 calc R U . . .
C35 C 0.8507(2) 0.2906(5) 0.5661(2) 0.081(5) Uani 1 1 d G U . . .
H35 H 0.880274 0.305123 0.599532 0.097 Uiso 1 1 calc R U . . .
C36 C 0.78675(19) 0.3267(4) 0.55236(19) 0.062(4) Uani 1 1 d G . . . .
H36 H 0.773966 0.360476 0.577516 0.075 Uiso 1 1 calc R U . . .
C37 C 0.64490(19) 0.3140(4) 0.53565(16) 0.051(4) Uani 1 1 d DG . . . .
C38 C 0.6526(2) 0.2028(4) 0.54924(19) 0.077(5) Uani 1 1 d DG . . . .
H38 H 0.671783 0.158895 0.531520 0.092 Uiso 1 1 calc R U . . .
C39 C 0.6344(2) 0.1522(5) 0.5865(2) 0.077(5) Uani 1 1 d DG . . . .
H39 H 0.638601 0.076909 0.593847 0.092 Uiso 1 1 calc R U . . .
C40 C 0.6091(3) 0.2254(6) 0.6116(2) 0.090(6) Uani 1 1 d DG . . . .
H40 H 0.595337 0.196763 0.637247 0.108 Uiso 1 1 calc R U . . .
C41 C 0.6024(3) 0.3363(6) 0.6026(2) 0.072(5) Uani 1 1 d DG . . . .
H41 H 0.586738 0.380958 0.622727 0.086 Uiso 1 1 calc R U . . .
C42 C 0.6192(2) 0.3807(5) 0.56323(17) 0.051(4) Uani 1 1 d DG . . . .
H42 H 0.613153 0.455529 0.555217 0.061 Uiso 1 1 calc R U . . .
C43 C 0.66622(18) 0.4533(3) 0.33547(16) 0.047(3) Uani 1 1 d G . . . .
C44 C 0.73108(18) 0.4305(3) 0.36313(17) 0.047(4) Uani 1 1 d G . . . .
H44 H 0.748659 0.436397 0.399898 0.056 Uiso 1 1 calc R U . . .
C45 C 0.7664(2) 0.4001(4) 0.3349(2) 0.066(5) Uani 1 1 d G . . . .
H45 H 0.807559 0.379057 0.352849 0.079 Uiso 1 1 calc R U . . .
C46 C 0.7423(2) 0.4000(5) 0.2800(2) 0.069(5) Uani 1 1 d G . . . .
H46 H 0.768200 0.388478 0.261012 0.083 Uiso 1 1 calc R U . . .
C47 C 0.6810(2) 0.4167(5) 0.2545(2) 0.068(5) Uani 1 1 d G . . . .
H47 H 0.663891 0.408126 0.217819 0.081 Uiso 1 1 calc R U . . .
C48 C 0.6418(2) 0.4469(4) 0.28210(17) 0.062(4) Uani 1 1 d G . . . .
H48 H 0.599879 0.462191 0.263680 0.075 Uiso 1 1 calc R U . . .
C49 C 0.54549(19) 0.5226(4) 0.32965(15) 0.045(3) Uani 1 1 d G . . . .
C50 C 0.5412(2) 0.6112(4) 0.29553(18) 0.058(4) Uani 1 1 d G . . . .
H50 H 0.577715 0.645187 0.296576 0.069 Uiso 1 1 calc R U . . .
C51 C 0.4873(3) 0.6492(5) 0.2616(2) 0.060(4) Uani 1 1 d G . . . .
H51 H 0.485903 0.707170 0.238700 0.072 Uiso 1 1 calc R U . . .
C52 C 0.4329(3) 0.5989(6) 0.2617(2) 0.070(5) Uani 1 1 d G . . . .
H52 H 0.394934 0.626028 0.238619 0.084 Uiso 1 1 calc R U . . .
C53 C 0.4324(2) 0.5140(5) 0.29292(19) 0.058(4) Uani 1 1 d G . . . .
H53 H 0.395743 0.480133 0.291654 0.070 Uiso 1 1 calc R U . . .
C54 C 0.4922(2) 0.4787(4) 0.32849(16) 0.050(4) Uani 1 1 d G . . . .
H54 H 0.493986 0.421978 0.352136 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5595(5) 0.7779(9) 0.4241(6) 0.052(3) Uani 1 1 d D U . . .
H55A H 0.526340 0.724454 0.409104 0.063 Uiso 1 1 calc R U . . .
H55B H 0.568149 0.781697 0.461893 0.063 Uiso 1 1 calc R U . . .
C56 C 0.5369(4) 0.8849(7) 0.4011(5) 0.066(3) Uani 1 1 d DG U . . .
C57 C 0.5299(5) 0.9628(9) 0.4358(4) 0.076(4) Uani 1 1 d DG U . . .
H57 H 0.543933 0.948272 0.472004 0.091 Uiso 1 1 calc R U . . .
C58 C 0.5014(5) 1.0637(8) 0.4158(5) 0.079(4) Uani 1 1 d DG U . . .
H58 H 0.496873 1.117068 0.438817 0.095 Uiso 1 1 calc R U . . .
C59 C 0.4798(5) 1.0844(8) 0.3617(5) 0.087(4) Uani 1 1 d DG U . . .
H59 H 0.457920 1.148760 0.347836 0.105 Uiso 1 1 calc R U . . .
C60 C 0.4915(5) 1.0071(9) 0.3283(4) 0.087(4) Uani 1 1 d DG U . . .
H60 H 0.481882 1.024325 0.292700 0.104 Uiso 1 1 calc R U . . .
C61 C 0.5173(5) 0.9045(8) 0.3474(4) 0.071(4) Uani 1 1 d DG U . . .
H61 H 0.521214 0.850441 0.324428 0.085 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 C55 2.028(10) . ?
Se1 Fe1 2.394(2) . ?
Se1 Fe2 2.403(2) . ?
Se2 Se3 2.332(2) . ?
Se2 Fe1 2.403(2) . ?
Se2 Fe2 2.429(2) . ?
Se3 Fe2 2.369(2) . ?
Se3 Fe1 2.381(2) . ?
Fe1 C1 1.755(18) . ?
Fe1 P1 2.251(4) . ?
Fe1 P2 2.273(4) . ?
Fe2 C2 1.679(13) . ?
Fe2 P4 2.236(4) . ?
Fe2 P3 2.268(4) . ?
I1 I2 3.129(3) . ?
I2 I3 2.817(3) . ?
O1 C1 1.156(17) . ?
O2 C2 1.179(14) . ?
P1 C11 1.789(6) . ?
P1 C3 1.801(16) . ?
P1 C5 1.818(6) . ?
P2 C4 1.739(14) . ?
P2 C17 1.782(7) . ?
P2 C23 1.789(6) . ?
P2 C23' 1.857(6) . ?
P3 C37 1.795(5) . ?
P3 C29 1.789(14) . ?
P3 C31 1.799(5) . ?
P4 C49 1.781(5) . ?
P4 C30 1.791(13) . ?
P4 C43 1.800(5) . ?
C3 C4 1.289(19) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C10 1.3185(11) . ?
C5 C6 1.4084(12) . ?
C6 C7 1.3577(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.3854(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.4130(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.3243(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.3534(11) . ?
C11 C16 1.4689(12) . ?
C12 C13 1.4450(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.3479(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.3151(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.3715(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.3828(12) . ?
C17 C18 1.3922(12) . ?
C18 C19 1.3816(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.3831(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.3821(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.3889(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.3787(11) . ?
C23 C28 1.3813(11) . ?
C24 C25 1.3857(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.3805(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.3786(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.3758(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C23' C28' 1.3339(11) . ?
C23' C24' 1.3432(11) . ?
C24' C25' 1.4214(12) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.4795(12) . ?
C25' H25' 0.9300 . ?
C26' C27' 1.2324(10) . ?
C26' H26' 0.9300 . ?
C27' C28' 1.3454(11) . ?
C27' H27' 0.9300 . ?
C28' H28' 0.9300 . ?
C29 C30 1.35(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.3649 . ?
C31 C32 1.4294 . ?
C32 C33 1.3875 . ?
C32 H32 0.9300 . ?
C33 C34 1.2680 . ?
C33 H33 0.9300 . ?
C34 C35 1.3521 . ?
C34 H34 0.9300 . ?
C35 C36 1.4519(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.3744 . ?
C37 C38 1.3891 . ?
C38 C39 1.3720 . ?
C38 H38 0.9300 . ?
C39 C40 1.3702 . ?
C39 H39 0.9300 . ?
C40 C41 1.3643 . ?
C40 H40 0.9300 . ?
C41 C42 1.3691 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C48 1.3470 . ?
C43 C44 1.4343 . ?
C44 C45 1.3559 . ?
C44 H44 0.9300 . ?
C45 C46 1.3844 . ?
C45 H45 0.9300 . ?
C46 C47 1.3435 . ?
C46 H46 0.9300 . ?
C47 C48 1.4177 . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.3292 . ?
C49 C50 1.3945 . ?
C50 C51 1.3280 . ?
C50 H50 0.9300 . ?
C51 C52 1.3961 . ?
C51 H51 0.9300 . ?
C52 C53 1.3343 . ?
C52 H52 0.9300 . ?
C53 C54 1.4287 . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.449(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.375(3) . ?
C56 C57 1.381(3) . ?
C57 C58 1.400(4) . ?
C57 H57 0.9300 . ?
C58 C59 1.386(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.393(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.394(4) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C55 Se1 Fe1 110.4(4) . . ?
C55 Se1 Fe2 103.8(3) . . ?
Fe1 Se1 Fe2 80.60(7) . . ?
Se3 Se2 Fe1 60.36(7) . . ?
Se3 Se2 Fe2 59.63(6) . . ?
Fe1 Se2 Fe2 79.90(7) . . ?
Se2 Se3 Fe2 62.22(6) . . ?
Se2 Se3 Fe1 61.28(7) . . ?
Fe2 Se3 Fe1 81.56(8) . . ?
C1 Fe1 P1 101.1(5) . . ?
C1 Fe1 P2 86.5(5) . . ?
P1 Fe1 P2 83.97(15) . . ?
C1 Fe1 Se3 105.0(5) . . ?
P1 Fe1 Se3 152.84(13) . . ?
P2 Fe1 Se3 90.10(12) . . ?
C1 Fe1 Se1 91.9(5) . . ?
P1 Fe1 Se1 91.51(12) . . ?
P2 Fe1 Se1 174.86(13) . . ?
Se3 Fe1 Se1 95.03(8) . . ?
C1 Fe1 Se2 163.2(5) . . ?
P1 Fe1 Se2 95.76(12) . . ?
P2 Fe1 Se2 95.51(13) . . ?
Se3 Fe1 Se2 58.36(7) . . ?
Se1 Fe1 Se2 87.37(8) . . ?
C2 Fe2 P4 91.7(4) . . ?
C2 Fe2 P3 90.7(4) . . ?
P4 Fe2 P3 84.85(14) . . ?
C2 Fe2 Se3 101.7(4) . . ?
P4 Fe2 Se3 166.34(12) . . ?
P3 Fe2 Se3 92.57(12) . . ?
C2 Fe2 Se1 91.6(4) . . ?
P4 Fe2 Se1 86.73(11) . . ?
P3 Fe2 Se1 171.33(13) . . ?
Se3 Fe2 Se1 95.14(8) . . ?
C2 Fe2 Se2 159.5(4) . . ?
P4 Fe2 Se2 108.57(11) . . ?
P3 Fe2 Se2 94.15(11) . . ?
Se3 Fe2 Se2 58.16(7) . . ?
Se1 Fe2 Se2 86.59(7) . . ?
I3 I2 I1 170.84(9) . . ?
C11 P1 C3 101.7(6) . . ?
C11 P1 C5 102.9(3) . . ?
C3 P1 C5 104.2(5) . . ?
C11 P1 Fe1 116.2(2) . . ?
C3 P1 Fe1 108.1(6) . . ?
C5 P1 Fe1 121.4(2) . . ?
C4 P2 C17 104.1(5) . . ?
C4 P2 C23 107.5(6) . . ?
C17 P2 C23 98.1(3) . . ?
C4 P2 C23' 94.5(6) . . ?
C17 P2 C23' 112.7(3) . . ?
C4 P2 Fe1 109.1(5) . . ?
C17 P2 Fe1 117.7(3) . . ?
C23 P2 Fe1 118.8(2) . . ?
C23' P2 Fe1 115.3(2) . . ?
C37 P3 C29 102.5(6) . . ?
C37 P3 C31 102.3(2) . . ?
C29 P3 C31 102.7(5) . . ?
C37 P3 Fe2 122.4(2) . . ?
C29 P3 Fe2 107.7(6) . . ?
C31 P3 Fe2 116.8(2) . . ?
C49 P4 C30 102.0(5) . . ?
C49 P4 C43 106.0(2) . . ?
C30 P4 C43 99.4(5) . . ?
C49 P4 Fe2 116.6(2) . . ?
C30 P4 Fe2 107.1(5) . . ?
C43 P4 Fe2 122.4(2) . . ?
O1 C1 Fe1 175.6(14) . . ?
O2 C2 Fe2 174.4(11) . . ?
C4 C3 P1 118.8(12) . . ?
C4 C3 H3 120.6 . . ?
P1 C3 H3 120.6 . . ?
C3 C4 P2 119.9(12) . . ?
C3 C4 H4 120.0 . . ?
P2 C4 H4 120.0 . . ?
C10 C5 C6 120.0 . . ?
C10 C5 P1 123.69(17) . . ?
C6 C5 P1 116.19(18) . . ?
C7 C6 C5 119.6 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.6 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 116.1 . . ?
C7 C8 H8 121.9 . . ?
C9 C8 H8 121.9 . . ?
C10 C9 C8 122.6 . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C5 C10 C9 120.7 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C16 118.0 . . ?
C12 C11 P1 125.01(17) . . ?
C16 C11 P1 116.87(17) . . ?
C11 C12 C13 118.6 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 123.1 . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C13 116.9 . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C16 126.1 . . ?
C14 C15 H15 116.9 . . ?
C16 C15 H15 116.9 . . ?
C15 C16 C11 117.2 . . ?
C15 C16 H16 121.4 . . ?
C11 C16 H16 121.4 . . ?
C22 C17 C18 120.1 . . ?
C22 C17 P2 120.83(19) . . ?
C18 C17 P2 118.83(19) . . ?
C19 C18 C17 121.6 . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.0 . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 121.0 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.0 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 118.4 . . ?
C17 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C28 119.9 . . ?
C24 C23 P2 118.5(2) . . ?
C28 C23 P2 120.6(2) . . ?
C23 C24 C25 120.4 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 118.6 . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C27 C26 C25 120.8 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 119.8 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 119.7 . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C28' C23' C24' 118.7 . . ?
C28' C23' P2 116.8(2) . . ?
C24' C23' P2 124.5(2) . . ?
C23' C24' C25' 123.8 . . ?
C23' C24' H24' 118.1 . . ?
C25' C24' H24' 118.1 . . ?
C24' C25' C26' 108.0 . . ?
C24' C25' H25' 126.0 . . ?
C26' C25' H25' 126.0 . . ?
C27' C26' C25' 127.7 . . ?
C27' C26' H26' 116.1 . . ?
C25' C26' H26' 116.2 . . ?
C26' C27' C28' 118.4 . . ?
C26' C27' H27' 120.8 . . ?
C28' C27' H27' 120.8 . . ?
C23' C28' C27' 122.6 . . ?
C23' C28' H28' 118.7 . . ?
C27' C28' H28' 118.7 . . ?
C30 C29 P3 117.2(11) . . ?
C30 C29 H29 121.4 . . ?
P3 C29 H29 121.4 . . ?
C29 C30 P4 119.0(11) . . ?
C29 C30 H30 120.5 . . ?
P4 C30 H30 120.5 . . ?
C36 C31 C32 119.9 . . ?
C36 C31 P3 118.37(16) . . ?
C32 C31 P3 121.68(16) . . ?
C33 C32 C31 115.7 . . ?
C33 C32 H32 122.1 . . ?
C31 C32 H32 122.1 . . ?
C34 C33 C32 125.8 . . ?
C34 C33 H33 117.1 . . ?
C32 C33 H33 117.1 . . ?
C33 C34 C35 120.6 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.1 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 118.5 . . ?
C31 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C42 C37 C38 117.7 . . ?
C42 C37 P3 122.72(16) . . ?
C38 C37 P3 119.59(16) . . ?
C39 C38 C37 125.7 . . ?
C39 C38 H38 117.1 . . ?
C37 C38 H38 117.1 . . ?
C40 C39 C38 112.1 . . ?
C40 C39 H39 123.9 . . ?
C38 C39 H39 123.9 . . ?
C41 C40 C39 126.1 . . ?
C41 C40 H40 116.9 . . ?
C39 C40 H40 116.9 . . ?
C40 C41 C42 118.7 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C37 119.6 . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C48 C43 C44 119.7 . . ?
C48 C43 P4 121.71(15) . . ?
C44 C43 P4 117.97(15) . . ?
C45 C44 C43 119.1 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 121.2 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 119.0 . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 121.6 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C43 C48 C47 118.9 . . ?
C43 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C54 C49 C50 116.8 . . ?
C54 C49 P4 120.41(16) . . ?
C50 C49 P4 122.79(16) . . ?
C51 C50 C49 123.1 . . ?
C51 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
C50 C51 C52 117.6 . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
C53 C52 C51 123.6 . . ?
C53 C52 H52 118.2 . . ?
C51 C52 H52 118.2 . . ?
C52 C53 C54 115.3 . . ?
C52 C53 H53 122.4 . . ?
C54 C53 H53 122.4 . . ?
C49 C54 C53 123.6 . . ?
C49 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C56 C55 Se1 116.2(8) . . ?
C56 C55 H55A 108.2 . . ?
Se1 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
Se1 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C61 C56 C57 121.7 . . ?
C61 C56 C55 122.3(9) . . ?
C57 C56 C55 115.6(9) . . ?
C56 C57 C58 119.2 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C59 C58 C57 120.1 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 119.0 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C61 121.1 . . ?
C59 C60 H60 119.5 . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C60 118.5 . . ?
C56 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?

_refine_diff_density_max         1.852
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.194



# start Validation Reply Form
_vrf_PLAT431_221217a_sq          
;
PROBLEM: Short Inter HL..A Contact  I1       ..Se3      .       3.30 Ang.  
RESPONSE: This compound consist of positively charged metal ions and negatively 
charged halide ions, the dissociative iodine atom show more motion than adjacent 
atom Se sites. This is common for metal halide compounds.
;
_vrf_PLAT026_221217a_sq          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: The crystal was unstable, resulting in poor diffraction data that was 
insufficient to adequately resolve the alerts. Before integration, a few scans
were excluded from the reciprocal lattice. 
However, this alert do not affect the main results.
;
# end Validation Reply Form
