#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:32:53 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705271
loop_
_publ_author_name
'Kephart, Jonathan A.'
'Boggiano, Andrew C.'
'Kaminsky, Werner'
'Velian, Alexandra'
_publ_section_title
;
 Inorganic clusters as metalloligands: ligand effects on the synthesis and
 properties of ternary nanopropeller clusters.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16464
_journal_page_last               16473
_journal_paper_doi               10.1039/d0dt02416c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C90 H102 Co6 Fe3 N6 P6 Se8, 1.626(C7 H8), 0.874(C5 H12)'
_chemical_formula_sum            'C105.75 H125.5 Co6 Fe3 N6 P6 Se8'
_chemical_formula_weight         2819.27
_chemical_name_systematic        Fe3Co6Se8(Ph2PNiPr)6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-06-27T10:49:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.301(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1239(18)
_cell_length_b                   14.1669(10)
_cell_length_c                   26.9352(18)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     10858.2(13)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      0.030523
_diffrn_orient_matrix_UB_12      -0.029512
_diffrn_orient_matrix_UB_13      0.02058
_diffrn_orient_matrix_UB_21      -0.01688
_diffrn_orient_matrix_UB_22      -0.063174
_diffrn_orient_matrix_UB_23      -0.004731
_diffrn_orient_matrix_UB_31      0.015076
_diffrn_orient_matrix_UB_32      -0.010982
_diffrn_orient_matrix_UB_33      -0.028091
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            52954
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         1.431
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.471
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         27038
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+9.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0981
_reflns_Friedel_coverage         0
_reflns_number_gt                16954
_reflns_number_total             27038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02416c2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7705267--7705273.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C105.75 H125.50 Co6 Fe3 N6 P6 Se8'
_cod_database_code               7705271
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.685
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.32878(16) 0.2413(4) -0.00957(18) 0.0275(11) Uani 1 1 d . . . . .
H1 H 0.3014 0.2321 -0.0386 0.033 Uiso 1 1 calc R U . . .
C2 C 0.34418(18) 0.1446(4) 0.0138(2) 0.0398(14) Uani 1 1 d . . . . .
H2A H 0.3713 0.1526 0.0421 0.06 Uiso 1 1 calc R U . . .
H2B H 0.3528 0.1037 -0.0121 0.06 Uiso 1 1 calc R U . . .
H2C H 0.3182 0.1159 0.0264 0.06 Uiso 1 1 calc R U . . .
C3 C 0.36846(19) 0.2855(4) -0.0294(2) 0.0485(16) Uani 1 1 d . . . . .
H3A H 0.3574 0.3437 -0.0477 0.073 Uiso 1 1 calc R U . . .
H3B H 0.3793 0.2413 -0.0525 0.073 Uiso 1 1 calc R U . . .
H3C H 0.3945 0.3001 -0.0009 0.073 Uiso 1 1 calc R U . . .
C4 C 0.21530(14) 0.2982(3) -0.00861(16) 0.0174(9) Uani 1 1 d . . . . .
C5 C 0.17514(15) 0.3342(4) -0.04158(17) 0.0240(11) Uani 1 1 d . . . . .
H5 H 0.1755 0.3962 -0.0549 0.029 Uiso 1 1 calc R U . . .
C6 C 0.13456(16) 0.2789(4) -0.05491(18) 0.0295(12) Uani 1 1 d . . . . .
H6 H 0.1079 0.3026 -0.0783 0.035 Uiso 1 1 calc R U . . .
C7 C 0.13303(16) 0.1906(4) -0.03436(19) 0.0318(13) Uani 1 1 d . . . . .
H7 H 0.1054 0.1533 -0.0437 0.038 Uiso 1 1 calc R U . . .
C8 C 0.17187(16) 0.1555(4) 0.00014(19) 0.0288(12) Uani 1 1 d . . . . .
H8 H 0.1706 0.0951 0.0151 0.035 Uiso 1 1 calc R U . . .
C9 C 0.21255(15) 0.2096(3) 0.01246(17) 0.0233(11) Uani 1 1 d . . . . .
H9 H 0.239 0.1854 0.0358 0.028 Uiso 1 1 calc R U . . .
C10 C 0.27503(14) 0.4353(3) -0.04283(17) 0.0208(10) Uani 1 1 d . . . . .
C11 C 0.26027(15) 0.3982(4) -0.09139(17) 0.0259(11) Uani 1 1 d . . . . .
H11 H 0.2409 0.3436 -0.0962 0.031 Uiso 1 1 calc R U . . .
C12 C 0.27328(17) 0.4392(4) -0.13284(19) 0.0353(13) Uani 1 1 d . . . . .
H12 H 0.2626 0.4133 -0.1658 0.042 Uiso 1 1 calc R U . . .
C13 C 0.30184(18) 0.5180(4) -0.12610(19) 0.0368(13) Uani 1 1 d . . . . .
H13 H 0.3108 0.5463 -0.1545 0.044 Uiso 1 1 calc R U . . .
C14 C 0.31749(17) 0.5559(4) -0.07793(18) 0.0297(12) Uani 1 1 d . . . . .
H14 H 0.3374 0.6098 -0.0733 0.036 Uiso 1 1 calc R U . . .
C15 C 0.30399(14) 0.5152(3) -0.03696(17) 0.0220(10) Uani 1 1 d . . . . .
H15 H 0.3145 0.5416 -0.0041 0.026 Uiso 1 1 calc R U . . .
C16 C 0.12016(16) 0.8368(3) 0.03299(19) 0.0289(12) Uani 1 1 d . . . . .
H16 H 0.0876 0.8106 0.0277 0.035 Uiso 1 1 calc R U . . .
C17 C 0.12850(18) 0.8685(4) -0.0179(2) 0.0399(14) Uani 1 1 d . . . . .
H17A H 0.1617 0.8851 -0.0146 0.06 Uiso 1 1 calc R U . . .
H17B H 0.1089 0.9238 -0.0296 0.06 Uiso 1 1 calc R U . . .
H17C H 0.1203 0.8173 -0.0427 0.06 Uiso 1 1 calc R U . . .
C18 C 0.1240(2) 0.9198(4) 0.0700(2) 0.0495(16) Uani 1 1 d . . . . .
H18A H 0.1165 0.8982 0.1019 0.074 Uiso 1 1 calc R U . . .
H18B H 0.1019 0.9694 0.0551 0.074 Uiso 1 1 calc R U . . .
H18C H 0.1561 0.9448 0.0767 0.074 Uiso 1 1 calc R U . . .
C19 C 0.10344(14) 0.5968(3) 0.01919(17) 0.0224(10) Uani 1 1 d . . . . .
C20 C 0.07385(15) 0.5207(3) 0.02361(18) 0.0248(11) Uani 1 1 d . . . . .
H20 H 0.0681 0.5046 0.056 0.03 Uiso 1 1 calc R U . . .
C21 C 0.05293(16) 0.4690(4) -0.01857(19) 0.0287(12) Uani 1 1 d . . . . .
H21 H 0.0329 0.4177 -0.015 0.034 Uiso 1 1 calc R U . . .
C22 C 0.06094(16) 0.4911(4) -0.0661(2) 0.0327(12) Uani 1 1 d . . . . .
H22 H 0.0459 0.4564 -0.0953 0.039 Uiso 1 1 calc R U . . .
C23 C 0.09103(16) 0.5642(4) -0.07040(19) 0.0309(12) Uani 1 1 d . . . . .
H23 H 0.097 0.5795 -0.1028 0.037 Uiso 1 1 calc R U . . .
C24 C 0.11286(15) 0.6158(4) -0.02801(18) 0.0271(11) Uani 1 1 d . . . . .
H24 H 0.1344 0.6644 -0.0315 0.032 Uiso 1 1 calc R U . . .
C25 C 0.08806(14) 0.6939(3) 0.10820(18) 0.0233(11) Uani 1 1 d . . . . .
C26 C 0.04109(16) 0.6979(4) 0.0846(2) 0.0384(14) Uani 1 1 d . . . . .
H26 H 0.031 0.6747 0.051 0.046 Uiso 1 1 calc R U . . .
C27 C 0.00838(18) 0.7361(4) 0.1101(2) 0.0428(10) Uani 1 1 d . . . . .
H27 H -0.0238 0.7395 0.0935 0.051 Uiso 1 1 calc R U . . .
C28 C 0.0222(2) 0.7687(5) 0.1586(3) 0.062(2) Uani 1 1 d . . . . .
H28 H -0.0005 0.7934 0.1758 0.075 Uiso 1 1 calc R U . . .
C29 C 0.06895(19) 0.7658(4) 0.1829(2) 0.0476(16) Uani 1 1 d . . . . .
H29 H 0.0787 0.7893 0.2165 0.057 Uiso 1 1 calc R U . . .
C30 C 0.10150(17) 0.7285(4) 0.1578(2) 0.0428(10) Uani 1 1 d . . . . .
H30 H 0.1337 0.7262 0.1746 0.051 Uiso 1 1 calc R U . . .
C31 C 0.13000(16) 0.2463(4) 0.27034(18) 0.0271(11) Uani 1 1 d . . . . .
H31 H 0.1083 0.2105 0.2431 0.032 Uiso 1 1 calc R U . . .
C32 C 0.10041(18) 0.3049(4) 0.2989(2) 0.0386(14) Uani 1 1 d . . . . .
H32A H 0.1209 0.3357 0.328 0.058 Uiso 1 1 calc R U . . .
H32B H 0.078 0.2638 0.3109 0.058 Uiso 1 1 calc R U . . .
H32C H 0.0832 0.353 0.2761 0.058 Uiso 1 1 calc R U . . .
C33 C 0.15957(17) 0.1753(4) 0.30592(18) 0.0349(13) Uani 1 1 d . . . . .
H33A H 0.1769 0.1353 0.2865 0.052 Uiso 1 1 calc R U . . .
H33B H 0.139 0.1358 0.3217 0.052 Uiso 1 1 calc R U . . .
H33C H 0.1818 0.209 0.3324 0.052 Uiso 1 1 calc R U . . .
C34 C 0.11152(15) 0.2844(3) 0.14402(18) 0.0259(11) Uani 1 1 d . . . . .
C35 C 0.10514(17) 0.2426(4) 0.09598(18) 0.0302(12) Uani 1 1 d . . . . .
H35 H 0.1304 0.2094 0.0866 0.036 Uiso 1 1 calc R U . . .
C36 C 0.06258(18) 0.2492(4) 0.06219(19) 0.0401(14) Uani 1 1 d . . . . .
H36 H 0.0584 0.2201 0.0298 0.048 Uiso 1 1 calc R U . . .
C37 C 0.02589(18) 0.2981(5) 0.0753(2) 0.0460(16) Uani 1 1 d . . . . .
H37 H -0.0035 0.3021 0.0518 0.055 Uiso 1 1 calc R U . . .
C38 C 0.03151(17) 0.3406(5) 0.1217(2) 0.0452(16) Uani 1 1 d . . . . .
H38 H 0.0062 0.3747 0.1303 0.054 Uiso 1 1 calc R U . . .
C39 C 0.07417(16) 0.3340(4) 0.15629(19) 0.0322(13) Uani 1 1 d . . . . .
H39 H 0.0779 0.3636 0.1886 0.039 Uiso 1 1 calc R U . . .
C40 C 0.18809(16) 0.1623(3) 0.19117(17) 0.0231(10) Uani 1 1 d . . . . .
C41 C 0.23512(16) 0.1440(3) 0.21406(17) 0.0255(11) Uani 1 1 d . . . . .
H41 H 0.2567 0.195 0.2215 0.031 Uiso 1 1 calc R U . . .
C42 C 0.25074(18) 0.0523(3) 0.22614(18) 0.0287(12) Uani 1 1 d . . . . .
H42 H 0.2828 0.0407 0.2411 0.034 Uiso 1 1 calc R U . . .
C43 C 0.2193(2) -0.0213(4) 0.2163(2) 0.0387(14) Uani 1 1 d . . . . .
H43 H 0.2297 -0.0841 0.2246 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1737(2) -0.0043(4) 0.1947(2) 0.0447(15) Uani 1 1 d . . . . .
H44 H 0.1523 -0.0556 0.1885 0.054 Uiso 1 1 calc R U . . .
C45 C 0.15750(19) 0.0866(4) 0.18147(19) 0.0367(13) Uani 1 1 d . . . . .
H45 H 0.1254 0.0967 0.1658 0.044 Uiso 1 1 calc R U . . .
C46 C 0.43440(15) 0.2380(3) 0.16251(18) 0.0244(11) Uani 1 1 d . . . . .
H46 H 0.4564 0.2501 0.1959 0.029 Uiso 1 1 calc R U . . .
C47 C 0.41489(18) 0.1392(4) 0.1635(2) 0.0377(13) Uani 1 1 d . . . . .
H47A H 0.4007 0.1322 0.1932 0.056 Uiso 1 1 calc R U . . .
H47B H 0.4404 0.0932 0.1655 0.056 Uiso 1 1 calc R U . . .
H47C H 0.391 0.1282 0.1325 0.056 Uiso 1 1 calc R U . . .
C48 C 0.46177(16) 0.2475(4) 0.12092(19) 0.0340(13) Uani 1 1 d . . . . .
H48A H 0.4401 0.2436 0.0877 0.051 Uiso 1 1 calc R U . . .
H48B H 0.4849 0.1965 0.124 0.051 Uiso 1 1 calc R U . . .
H48C H 0.478 0.3085 0.1241 0.051 Uiso 1 1 calc R U . . .
C49 C 0.39635(15) 0.3060(3) 0.26130(17) 0.0233(10) Uani 1 1 d . . . . .
C50 C 0.36512(17) 0.2326(4) 0.2632(2) 0.0357(13) Uani 1 1 d . . . . .
H50 H 0.3399 0.2217 0.2351 0.043 Uiso 1 1 calc R U . . .
C51 C 0.3703(2) 0.1750(4) 0.3058(2) 0.0487(17) Uani 1 1 d . . . . .
H51 H 0.3491 0.1243 0.3065 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4069(2) 0.1920(5) 0.3473(2) 0.0542(18) Uani 1 1 d . . . . .
H52 H 0.41 0.1542 0.377 0.065 Uiso 1 1 calc R U . . .
C53 C 0.4383(2) 0.2632(4) 0.3455(2) 0.0490(16) Uani 1 1 d . . . . .
H53 H 0.4636 0.2733 0.3738 0.059 Uiso 1 1 calc R U . . .
C54 C 0.43386(19) 0.3207(4) 0.30303(19) 0.0356(13) Uani 1 1 d . . . . .
H54 H 0.456 0.3696 0.3022 0.043 Uiso 1 1 calc R U . . .
C55 C 0.43164(15) 0.4675(3) 0.21523(17) 0.0215(10) Uani 1 1 d . . . . .
C56 C 0.45783(15) 0.4863(3) 0.17933(18) 0.0250(11) Uani 1 1 d . . . . .
H56 H 0.4551 0.4459 0.1507 0.03 Uiso 1 1 calc R U . . .
C57 C 0.48814(16) 0.5630(4) 0.18402(19) 0.0302(12) Uani 1 1 d . . . . .
H57 H 0.5062 0.5739 0.1591 0.036 Uiso 1 1 calc R U . . .
C58 C 0.49208(17) 0.6232(4) 0.22486(19) 0.0335(13) Uani 1 1 d . . . . .
H58 H 0.5127 0.6759 0.2282 0.04 Uiso 1 1 calc R U . . .
C59 C 0.46559(16) 0.6062(4) 0.26098(19) 0.0332(13) Uani 1 1 d . . . . .
H59 H 0.4679 0.6481 0.2889 0.04 Uiso 1 1 calc R U . . .
C60 C 0.43585(15) 0.5292(3) 0.25695(18) 0.0260(11) Uani 1 1 d . . . . .
H60 H 0.4183 0.5179 0.2823 0.031 Uiso 1 1 calc R U . . .
C61 C 0.29105(16) 0.9286(3) 0.07458(18) 0.0254(11) Uani 1 1 d . . . . .
H61 H 0.3241 0.9322 0.0698 0.03 Uiso 1 1 calc R U . . .
C62 C 0.25709(18) 0.9505(4) 0.02365(19) 0.0376(13) Uani 1 1 d . . . . .
H62A H 0.2612 0.9036 -0.0018 0.056 Uiso 1 1 calc R U . . .
H62B H 0.2638 1.0136 0.0121 0.056 Uiso 1 1 calc R U . . .
H62C H 0.2246 0.9483 0.0283 0.056 Uiso 1 1 calc R U . . .
C63 C 0.28460(17) 0.9993(4) 0.1143(2) 0.0346(13) Uani 1 1 d . . . . .
H63A H 0.2531 0.9922 0.1214 0.052 Uiso 1 1 calc R U . . .
H63B H 0.2882 1.0632 0.1018 0.052 Uiso 1 1 calc R U . . .
H63C H 0.3083 0.9883 0.1455 0.052 Uiso 1 1 calc R U . . .
C64 C 0.36328(15) 0.7418(3) 0.07318(18) 0.0225(10) Uani 1 1 d . . . . .
C65 C 0.40655(16) 0.6969(3) 0.0892(2) 0.0281(11) Uani 1 1 d . . . . .
H65 H 0.4156 0.6736 0.123 0.034 Uiso 1 1 calc R U . . .
C66 C 0.43645(18) 0.6863(4) 0.0553(2) 0.0386(14) Uani 1 1 d . . . . .
H66 H 0.4661 0.6566 0.0662 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4230(2) 0.7191(4) 0.0057(2) 0.0455(16) Uani 1 1 d . . . . .
H67 H 0.4435 0.7121 -0.0172 0.055 Uiso 1 1 calc R U . . .
C68 C 0.3800(2) 0.7617(4) -0.0101(2) 0.0409(14) Uani 1 1 d . . . . .
H68 H 0.3706 0.7842 -0.044 0.049 Uiso 1 1 calc R U . . .
C69 C 0.35018(17) 0.7716(3) 0.02342(18) 0.0286(11) Uani 1 1 d . . . . .
H69 H 0.3201 0.7995 0.0119 0.034 Uiso 1 1 calc R U . . .
C70 C 0.36036(14) 0.8180(3) 0.17150(17) 0.0199(10) Uani 1 1 d . . . . .
C71 C 0.40451(16) 0.8566(3) 0.17148(18) 0.0269(11) Uani 1 1 d . . . . .
H71 H 0.4174 0.8511 0.142 0.032 Uiso 1 1 calc R U . . .
C72 C 0.42980(16) 0.9030(4) 0.2142(2) 0.0349(13) Uani 1 1 d . . . . .
H72 H 0.4602 0.9272 0.214 0.042 Uiso 1 1 calc R U . . .
C73 C 0.41120(17) 0.9141(4) 0.2567(2) 0.0340(13) Uani 1 1 d . . . . .
H73 H 0.4283 0.9467 0.2855 0.041 Uiso 1 1 calc R U . . .
C74 C 0.36710(17) 0.8771(4) 0.25688(19) 0.0329(12) Uani 1 1 d . . . . .
H74 H 0.3539 0.8849 0.286 0.04 Uiso 1 1 calc R U . . .
C75 C 0.34221(16) 0.8289(3) 0.21504(18) 0.0271(11) Uani 1 1 d . . . . .
H75 H 0.3123 0.8029 0.216 0.033 Uiso 1 1 calc R U . . .
C76 C 0.22027(19) 0.4938(4) 0.37616(18) 0.0362(13) Uani 1 1 d . . . . .
H76 H 0.2453 0.5329 0.3979 0.043 Uiso 1 1 calc R U . . .
C77 C 0.1736(2) 0.5262(4) 0.3839(2) 0.0504(17) Uani 1 1 d . . . . .
H77A H 0.1701 0.5939 0.3766 0.076 Uiso 1 1 calc R U . . .
H77B H 0.1714 0.5144 0.4191 0.076 Uiso 1 1 calc R U . . .
H77C H 0.1487 0.4916 0.3609 0.076 Uiso 1 1 calc R U . . .
C78 C 0.2282(2) 0.3896(4) 0.3923(2) 0.0484(16) Uani 1 1 d . . . . .
H78A H 0.2028 0.3509 0.3727 0.073 Uiso 1 1 calc R U . . .
H78B H 0.2284 0.3836 0.4286 0.073 Uiso 1 1 calc R U . . .
H78C H 0.2584 0.3681 0.3859 0.073 Uiso 1 1 calc R U . . .
C79 C 0.23011(17) 0.6995(4) 0.32239(19) 0.0305(12) Uani 1 1 d . . . . .
C80 C 0.19436(19) 0.7494(4) 0.2906(2) 0.0373(14) Uani 1 1 d . . . . .
H80 H 0.184 0.7296 0.2563 0.045 Uiso 1 1 calc R U . . .
C81 C 0.1735(2) 0.8277(4) 0.3080(3) 0.0515(17) Uani 1 1 d . . . . .
H81 H 0.1495 0.8615 0.2855 0.062 Uiso 1 1 calc R U . . .
C82 C 0.1876(2) 0.8562(4) 0.3578(3) 0.0573(19) Uani 1 1 d . . . . .
H82 H 0.1736 0.9099 0.3696 0.069 Uiso 1 1 calc R U . . .
C83 C 0.2222(2) 0.8064(5) 0.3906(3) 0.061(2) Uani 1 1 d . . . . .
H83 H 0.231 0.8244 0.4253 0.074 Uiso 1 1 calc R U . . .
C84 C 0.24398(19) 0.7308(4) 0.3731(2) 0.0462(16) Uani 1 1 d . . . . .
H84 H 0.2688 0.6992 0.3956 0.055 Uiso 1 1 calc R U . . .
C85 C 0.31399(16) 0.5924(4) 0.33801(17) 0.0281(11) Uani 1 1 d . . . . .
C86 C 0.33486(18) 0.5116(4) 0.36159(19) 0.0370(13) Uani 1 1 d . . . . .
H86 H 0.3167 0.4559 0.3617 0.044 Uiso 1 1 calc R U . . .
C87 C 0.38288(19) 0.5116(5) 0.3854(2) 0.0439(15) Uani 1 1 d . . . . .
H87 H 0.3969 0.4566 0.4022 0.053 Uiso 1 1 calc R U . . .
C88 C 0.40947(19) 0.5918(5) 0.3841(2) 0.0452(16) Uani 1 1 d . . . . .
H88 H 0.4419 0.5919 0.4 0.054 Uiso 1 1 calc R U . . .
C89 C 0.38919(18) 0.6722(4) 0.35965(19) 0.0402(15) Uani 1 1 d . . . . .
H89 H 0.4078 0.7269 0.3584 0.048 Uiso 1 1 calc R U . . .
C90 C 0.34155(17) 0.6731(4) 0.33692(18) 0.0345(13) Uani 1 1 d . . . . .
H90 H 0.3277 0.7288 0.3206 0.041 Uiso 1 1 calc R U . . .
C91 C -0.0580(8) 1.1970(17) 0.1746(8) 0.195(13) Uani 0.626(9) 1 d D . P A 1
H91A H -0.0451 1.2581 0.1878 0.292 Uiso 0.626(9) 1 calc R U P A 1
H91B H -0.091 1.1926 0.1772 0.292 Uiso 0.626(9) 1 calc R U P A 1
H91C H -0.0558 1.191 0.1389 0.292 Uiso 0.626(9) 1 calc R U P A 1
C92 C -0.0307(4) 1.1200(11) 0.2046(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
C93 C 0.0148(4) 1.0950(11) 0.2026(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H93 H 0.0281 1.1168 0.1753 0.156 Uiso 0.626(9) 1 calc R U P A 1
C94 C 0.0414(4) 1.0382(11) 0.2403(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H94 H 0.0716 1.0172 0.2373 0.156 Uiso 0.626(9) 1 calc R U P A 1
C95 C 0.0236(4) 1.0125(13) 0.2820(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H95 H 0.0431 0.9828 0.3105 0.156 Uiso 0.626(9) 1 calc R U P A 1
C96 C -0.0233(4) 1.0310(12) 0.2816(4) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H96 H -0.0363 1.0113 0.3094 0.156 Uiso 0.626(9) 1 calc R U P A 1
C97 C -0.0515(4) 1.0777(11) 0.2411(5) 0.130(4) Uani 0.626(9) 1 d D . P A 1
H97 H -0.0846 1.0809 0.2383 0.156 Uiso 0.626(9) 1 calc R U P A 1
C122 C 0.0536(5) 0.9897(17) 0.2820(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12K H 0.0547 0.9256 0.2958 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12L H 0.0737 0.9936 0.2572 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12M H 0.0647 1.0346 0.3097 0.136 Uiso 0.374(9) 1 calc R U P A 2
C123 C 0.0028(5) 1.0139(14) 0.2559(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12O H -0.017 1.0069 0.2814 0.108 Uiso 0.374(9) 1 calc R U P A 2
H12P H -0.008 0.9661 0.2291 0.108 Uiso 0.374(9) 1 calc R U P A 2
C124 C -0.0068(6) 1.1119(13) 0.2315(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12F H 0.0159 1.1258 0.2099 0.108 Uiso 0.374(9) 1 calc R U P A 2
H12G H -0.0038 1.1611 0.2582 0.108 Uiso 0.374(9) 1 calc R U P A 2
C125 C -0.0574(6) 1.1106(16) 0.1991(8) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12H H -0.0631 1.0507 0.1798 0.108 Uiso 0.374(9) 1 calc R U P A 2
H12I H -0.0803 1.1152 0.2214 0.108 Uiso 0.374(9) 1 calc R U P A 2
C126 C -0.0634(8) 1.195(2) 0.1621(13) 0.090(5) Uani 0.374(9) 1 d D . P A 2
H12X H -0.0954 1.195 0.1413 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12Y H -0.0579 1.254 0.1815 0.136 Uiso 0.374(9) 1 calc R U P A 2
H12Z H -0.0408 1.1898 0.1401 0.136 Uiso 0.374(9) 1 calc R U P A 2
C99 C 0.5552(3) 0.4405(8) 0.0953(4) 0.038(3) Uani 0.5 1 d D . P B -1
H99A H 0.5895 0.4443 0.1005 0.057 Uiso 0.5 1 calc R U P B -1
H99B H 0.546 0.3748 0.099 0.057 Uiso 0.5 1 calc R U P B -1
H99C H 0.5446 0.4797 0.1206 0.057 Uiso 0.5 1 calc R U P B -1
C100 C 0.5335(4) 0.4746(8) 0.0436(4) 0.052(4) Uani 0.5 1 d DG . P B -1
C101 C 0.5585(3) 0.5222(9) 0.0128(5) 0.075(6) Uani 0.5 1 d DG . P B -1
H101 H 0.591 0.5352 0.0248 0.09 Uiso 0.5 1 calc R U P B -1
C102 C 0.5359(4) 0.5509(9) -0.0356(5) 0.087(7) Uani 0.5 1 d DG . P B -1
H102 H 0.553 0.5835 -0.0567 0.104 Uiso 0.5 1 calc R U P B -1
C103 C 0.4884(4) 0.5320(9) -0.0532(4) 0.056(4) Uani 0.5 1 d DG . P B -1
H103 H 0.473 0.5517 -0.0863 0.067 Uiso 0.5 1 calc R U P B -1
C104 C 0.4634(3) 0.4844(8) -0.0224(5) 0.075(7) Uani 0.5 1 d DG . P B -1
H104 H 0.431 0.4715 -0.0344 0.09 Uiso 0.5 1 calc R U P B -1
C105 C 0.4860(4) 0.4557(8) 0.0261(4) 0.061(5) Uani 0.5 1 d DG . P B -1
H105 H 0.4689 0.4232 0.0471 0.074 Uiso 0.5 1 calc R U P B -1
C110 C 0.4573(5) 0.9581(10) 0.0692(5) 0.076(2) Uani 0.5 1 d D . P C -1
H11K H 0.4388 0.9008 0.0595 0.114 Uiso 0.5 1 calc R U P C -1
H11L H 0.4367 1.0088 0.0762 0.114 Uiso 0.5 1 calc R U P C -1
H11M H 0.4816 0.9457 0.0997 0.114 Uiso 0.5 1 calc R U P C -1
C111 C 0.4798(5) 0.9870(8) 0.0270(5) 0.076(2) Uani 0.5 1 d D . P C -1
C112 C 0.5144(5) 0.9374(8) 0.0098(5) 0.076(2) Uani 0.5 1 d D . P C -1
H112 H 0.5245 0.8782 0.0248 0.091 Uiso 0.5 1 calc R U P C -1
C113 C 0.5344(5) 0.9726(9) -0.0289(5) 0.076(2) Uani 0.5 1 d D . P C -1
H113 H 0.5573 0.9366 -0.041 0.091 Uiso 0.5 1 calc R U P C -1
C114 C 0.5209(5) 1.0602(9) -0.0497(5) 0.076(2) Uani 0.5 1 d D . P C -1
H114 H 0.5311 1.0816 -0.079 0.091 Uiso 0.5 1 calc R U P C -1
C115 C 0.4922(5) 1.1161(7) -0.0269(5) 0.076(2) Uani 0.5 1 d D . P C -1
H115 H 0.4874 1.1804 -0.0366 0.091 Uiso 0.5 1 calc R U P C -1
C116 C 0.4705(5) 1.0795(8) 0.0100(5) 0.076(2) Uani 0.5 1 d D . P C -1
H116 H 0.4493 1.1173 0.0236 0.091 Uiso 0.5 1 calc R U P C -1
C117 C 0.0222(6) 1.0143(12) -0.1069(6) 0.119(4) Uani 0.5 1 d D . P D -1
H11A H 0.0193 0.9685 -0.1347 0.179 Uiso 0.5 1 calc R U P D -1
H11B H 0.0023 1.0692 -0.1185 0.179 Uiso 0.5 1 calc R U P D -1
H11C H 0.055 1.0345 -0.0965 0.179 Uiso 0.5 1 calc R U P D -1
C118 C 0.0064(8) 0.9682(14) -0.0615(6) 0.119(4) Uani 0.5 1 d D . P D -1
H11D H 0.0261 0.9116 -0.0515 0.143 Uiso 0.5 1 calc R U P D -1
H11E H -0.0263 0.9461 -0.0734 0.143 Uiso 0.5 1 calc R U P D -1
C119 C 0.0083(13) 1.0287(17) -0.0136(7) 0.119(4) Uani 0.5 1 d D . P D -1
H11F H -0.0122 1.0848 -0.0219 0.143 Uiso 0.5 1 calc R U P D -1
H11G H 0.0408 1.0504 0.0001 0.143 Uiso 0.5 1 calc R U P D -1
C120 C -0.0089(12) 0.9665(18) 0.0257(6) 0.119(4) Uani 0.5 1 d D . P D -1
H12A H 0.0069 0.9043 0.0279 0.143 Uiso 0.5 1 calc R U P D -1
H12B H -0.0432 0.9561 0.0148 0.143 Uiso 0.5 1 calc R U P D -1
C121 C 0.0021(8) 1.0150(16) 0.0780(6) 0.119(4) Uani 0.5 1 d D . P D -1
H12C H -0.009 0.9751 0.1028 0.179 Uiso 0.5 1 calc R U P D -1
H12D H 0.036 1.0245 0.0889 0.179 Uiso 0.5 1 calc R U P D -1
H12E H -0.014 1.0762 0.0757 0.179 Uiso 0.5 1 calc R U P D -1
N1 N 0.31385(12) 0.3016(3) 0.02894(13) 0.0194(8) Uani 1 1 d . . . . .
N2 N 0.15364(12) 0.7619(3) 0.05588(14) 0.0215(9) Uani 1 1 d . . . . .
N3 N 0.15935(12) 0.3092(3) 0.24579(14) 0.0215(9) Uani 1 1 d . . . . .
N4 N 0.39585(12) 0.3082(3) 0.15615(14) 0.0194(8) Uani 1 1 d . . . . .
N5 N 0.28145(12) 0.8316(3) 0.08932(14) 0.0223(9) Uani 1 1 d . . . . .
N6 N 0.22444(13) 0.5034(3) 0.32303(13) 0.0231(9) Uani 1 1 d . . . . .
P1 P 0.26720(4) 0.37083(8) 0.01389(4) 0.0169(2) Uani 1 1 d . . . . .
P2 P 0.13478(4) 0.66090(9) 0.07497(5) 0.0196(3) Uani 1 1 d . . . . .
P3 P 0.16847(4) 0.28610(9) 0.18858(4) 0.0193(3) Uani 1 1 d . . . . .
P4 P 0.38631(4) 0.37604(8) 0.20277(4) 0.0182(3) Uani 1 1 d . . . . .
P5 P 0.32340(4) 0.75801(8) 0.11653(4) 0.0180(3) Uani 1 1 d . . . . .
P6 P 0.25288(4) 0.58990(9) 0.30186(5) 0.0230(3) Uani 1 1 d . . . . .
Fe1 Fe 0.34283(2) 0.33051(5) 0.09950(2) 0.02123(15) Uani 1 1 d . . . . .
Fe2 Fe 0.22197(2) 0.76362(5) 0.08248(3) 0.02590(16) Uani 1 1 d . . . . .
Fe3 Fe 0.19807(2) 0.41953(5) 0.26692(2) 0.02384(16) Uani 1 1 d . . . . .
Co1 Co 0.25955(2) 0.44660(4) 0.08133(2) 0.01443(13) Uani 1 1 d . . . . .
Co2 Co 0.28954(2) 0.62803(4) 0.13247(2) 0.01485(13) Uani 1 1 d . . . . .
Co3 Co 0.19410(2) 0.58123(4) 0.11646(2) 0.01523(13) Uani 1 1 d . . . . .
Co4 Co 0.25045(2) 0.56075(4) 0.22169(2) 0.01633(13) Uani 1 1 d . . . . .
Co5 Co 0.21466(2) 0.39488(4) 0.16952(2) 0.01571(13) Uani 1 1 d . . . . .
Co6 Co 0.31697(2) 0.43773(4) 0.17794(2) 0.01546(13) Uani 1 1 d . . . . .
Se1 Se 0.33678(2) 0.50851(3) 0.10577(2) 0.01600(10) Uani 1 1 d . . . . .
Se2 Se 0.23778(2) 0.60117(3) 0.05193(2) 0.01666(10) Uani 1 1 d . . . . .
Se3 Se 0.23291(2) 0.70050(3) 0.17212(2) 0.01712(10) Uani 1 1 d . . . . .
Se4 Se 0.16951(2) 0.52363(3) 0.19002(2) 0.01753(10) Uani 1 1 d . . . . .
Se5 Se 0.27687(2) 0.40417(3) 0.24320(2) 0.01795(10) Uani 1 1 d . . . . .
Se6 Se 0.27052(2) 0.31085(3) 0.13428(2) 0.01672(10) Uani 1 1 d . . . . .
Se7 Se 0.18040(2) 0.42872(3) 0.08470(2) 0.01603(10) Uani 1 1 d . . . . .
Se8 Se 0.32766(2) 0.58793(3) 0.21434(2) 0.01597(10) Uani 1 1 d . . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 111.8(4) . . ?
N1 C1 C2 109.3(4) . . ?
C3 C1 C2 109.7(4) . . ?
N1 C1 H1 108.7 . . ?
C3 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 118.3(4) . . ?
C9 C4 P1 119.4(3) . . ?
C5 C4 P1 121.6(4) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C4 C9 C8 121.5(5) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C15 118.0(4) . . ?
C11 C10 P1 121.8(4) . . ?
C15 C10 P1 119.1(3) . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
N2 C16 C17 111.8(4) . . ?
N2 C16 C18 109.2(4) . . ?
C17 C16 C18 111.1(4) . . ?
N2 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 P2 119.9(4) . . ?
C20 C19 P2 121.5(3) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 118.2(4) . . ?
C26 C25 P2 123.3(4) . . ?
C30 C25 P2 117.9(3) . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.4(6) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C29 C30 C25 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
N3 C31 C32 109.9(4) . . ?
N3 C31 C33 112.0(4) . . ?
C32 C31 C33 110.4(4) . . ?
N3 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.5(4) . . ?
C39 C34 P3 118.9(4) . . ?
C35 C34 P3 122.4(4) . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C45 C40 C41 118.0(5) . . ?
C45 C40 P3 123.3(4) . . ?
C41 C40 P3 117.3(4) . . ?
C42 C41 C40 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.5(5) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C45 121.6(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C40 C45 C44 119.9(5) . . ?
C40 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
N4 C46 C48 111.1(4) . . ?
N4 C46 C47 110.2(4) . . ?
C48 C46 C47 110.8(4) . . ?
N4 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C47 C46 H46 108.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.9(5) . . ?
C50 C49 P4 116.8(4) . . ?
C54 C49 P4 124.2(4) . . ?
C51 C50 C49 120.9(5) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52 120 . . ?
C51 C52 H52 120 . . ?
C52 C53 C54 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 119.5(5) . . ?
C53 C54 H54 120.2 . . ?
C49 C54 H54 120.2 . . ?
C56 C55 C60 118.2(4) . . ?
C56 C55 P4 119.6(4) . . ?
C60 C55 P4 121.5(3) . . ?
C55 C56 C57 121.5(5) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 120.0(5) . . ?
C58 C57 H57 120 . . ?
C56 C57 H57 120 . . ?
C57 C58 C59 119.2(5) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 121.0(5) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C55 119.9(4) . . ?
C59 C60 H60 120 . . ?
C55 C60 H60 120 . . ?
N5 C61 C63 111.7(4) . . ?
N5 C61 C62 107.8(4) . . ?
C63 C61 C62 110.1(4) . . ?
N5 C61 H61 109.1 . . ?
C63 C61 H61 109.1 . . ?
C62 C61 H61 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C69 C64 C65 119.0(4) . . ?
C69 C64 P5 120.0(4) . . ?
C65 C64 P5 121.0(4) . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 C66 C65 120.3(5) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 119.8(5) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 119.9(5) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C64 C69 C68 121.3(5) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C75 C70 C71 118.1(4) . . ?
C75 C70 P5 117.8(3) . . ?
C71 C70 P5 124.1(3) . . ?
C72 C71 C70 120.6(4) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C73 C72 C71 120.6(4) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 119.3(5) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 120.5(5) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C70 120.9(4) . . ?
C74 C75 H75 119.6 . . ?
C70 C75 H75 119.6 . . ?
N6 C76 C77 112.0(5) . . ?
N6 C76 C78 109.0(4) . . ?
C77 C76 C78 110.0(5) . . ?
N6 C76 H76 108.6 . . ?
C77 C76 H76 108.6 . . ?
C78 C76 H76 108.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 117.3(5) . . ?
C80 C79 P6 121.3(4) . . ?
C84 C79 P6 121.0(4) . . ?
C79 C80 C81 121.4(5) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C82 C81 C80 120.0(6) . . ?
C82 C81 H81 120 . . ?
C80 C81 H81 120 . . ?
C81 C82 C83 119.9(6) . . ?
C81 C82 H82 120 . . ?
C83 C82 H82 120 . . ?
C84 C83 C82 120.2(6) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C79 121.2(6) . . ?
C83 C84 H84 119.4 . . ?
C79 C84 H84 119.4 . . ?
C86 C85 C90 119.1(5) . . ?
C86 C85 P6 120.5(4) . . ?
C90 C85 P6 119.9(4) . . ?
C85 C86 C87 120.3(5) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C88 C87 C86 119.8(6) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C87 C88 C89 120.3(5) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C88 C89 C90 120.1(5) . . ?
C88 C89 H89 119.9 . . ?
C90 C89 H89 119.9 . . ?
C89 C90 C85 120.3(5) . . ?
C89 C90 H90 119.8 . . ?
C85 C90 H90 119.8 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C97 118.8(5) . . ?
C93 C92 C91 124.9(9) . . ?
C97 C92 C91 115.9(9) . . ?
C92 C93 C94 120.3(6) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C95 C94 C93 119.9(6) . . ?
C95 C94 H94 120 . . ?
C93 C94 H94 120 . . ?
C94 C95 C96 118.8(6) . . ?
C94 C95 H95 120.6 . . ?
C96 C95 H95 120.6 . . ?
C97 C96 C95 120.9(6) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C96 C97 C92 119.1(6) . . ?
C96 C97 H97 120.5 . . ?
C92 C97 H97 120.5 . . ?
C123 C122 H12K 109.5 . . ?
C123 C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C123 C122 H12M 109.5 . . ?
H12K C122 H12M 109.5 . . ?
H12L C122 H12M 109.5 . . ?
C122 C123 C124 117.9(13) . . ?
C122 C123 H12O 107.8 . . ?
C124 C123 H12O 107.8 . . ?
C122 C123 H12P 107.8 . . ?
C124 C123 H12P 107.8 . . ?
H12O C123 H12P 107.2 . . ?
C123 C124 C125 107.2(10) . . ?
C123 C124 H12F 110.3 . . ?
C125 C124 H12F 110.3 . . ?
C123 C124 H12G 110.3 . . ?
C125 C124 H12G 110.3 . . ?
H12F C124 H12G 108.5 . . ?
C126 C125 C124 108.6(12) . . ?
C126 C125 H12H 110 . . ?
C124 C125 H12H 110 . . ?
C126 C125 H12I 110 . . ?
C124 C125 H12I 110 . . ?
H12H C125 H12I 108.3 . . ?
C125 C126 H12X 109.5 . . ?
C125 C126 H12Y 109.5 . . ?
H12X C126 H12Y 109.5 . . ?
C125 C126 H12Z 109.5 . . ?
H12X C126 H12Z 109.5 . . ?
H12Y C126 H12Z 109.5 . . ?
C100 C99 H99A 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C100 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 C105 120 . . ?
C101 C100 C99 123.1(7) . . ?
C105 C100 C99 116.9(7) . . ?
C102 C101 C100 120 . . ?
C102 C101 H101 120 . . ?
C100 C101 H101 120 . . ?
C101 C102 C103 120 . . ?
C101 C102 H102 120 . . ?
C103 C102 H102 120 . . ?
C102 C103 C104 120 . . ?
C102 C103 H103 120 . . ?
C104 C103 H103 120 . . ?
C105 C104 C103 120 . . ?
C105 C104 H104 120 . . ?
C103 C104 H104 120 . . ?
C104 C105 C100 120 . . ?
C104 C105 H105 120 . . ?
C100 C105 H105 120 . . ?
C111 C110 H11K 109.5 . . ?
C111 C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C111 C110 H11M 109.5 . . ?
H11K C110 H11M 109.5 . . ?
H11L C110 H11M 109.5 . . ?
C112 C111 C116 118.0(5) . . ?
C112 C111 C110 125.9(8) . . ?
C116 C111 C110 115.1(8) . . ?
C111 C112 C113 121.3(6) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
C114 C113 C112 119.7(6) . . ?
C114 C113 H113 120.1 . . ?
C112 C113 H113 120.1 . . ?
C113 C114 C115 118.6(6) . . ?
C113 C114 H114 120.7 . . ?
C115 C114 H114 120.7 . . ?
C116 C115 C114 120.9(6) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C115 C116 C111 120.1(6) . . ?
C115 C116 H116 120 . . ?
C111 C116 H116 120 . . ?
C118 C117 H11A 109.5 . . ?
C118 C117 H11B 109.5 . . ?
H11A C117 H11B 109.5 . . ?
C118 C117 H11C 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C117 C118 C119 117.8(12) . . ?
C117 C118 H11D 107.9 . . ?
C119 C118 H11D 107.9 . . ?
C117 C118 H11E 107.9 . . ?
C119 C118 H11E 107.9 . . ?
H11D C118 H11E 107.2 . . ?
C118 C119 C120 107.4(10) . . ?
C118 C119 H11F 110.2 . . ?
C120 C119 H11F 110.2 . . ?
C118 C119 H11G 110.2 . . ?
C120 C119 H11G 110.2 . . ?
H11F C119 H11G 108.5 . . ?
C119 C120 C121 109.9(12) . . ?
C119 C120 H12A 109.7 . . ?
C121 C120 H12A 109.7 . . ?
C119 C120 H12B 109.7 . . ?
C121 C120 H12B 109.7 . . ?
H12A C120 H12B 108.2 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C1 N1 P1 121.3(3) . . ?
C1 N1 Fe1 132.4(3) . . ?
P1 N1 Fe1 106.03(18) . . ?
C16 N2 P2 121.1(3) . . ?
C16 N2 Fe2 131.8(3) . . ?
P2 N2 Fe2 105.98(19) . . ?
C31 N3 P3 121.3(3) . . ?
C31 N3 Fe3 135.0(3) . . ?
P3 N3 Fe3 103.54(17) . . ?
C46 N4 P4 123.3(3) . . ?
C46 N4 Fe1 130.7(3) . . ?
P4 N4 Fe1 105.50(18) . . ?
C61 N5 P5 122.9(3) . . ?
C61 N5 Fe2 130.5(3) . . ?
P5 N5 Fe2 106.67(19) . . ?
C76 N6 P6 123.9(3) . . ?
C76 N6 Fe3 126.8(3) . . ?
P6 N6 Fe3 109.23(19) . . ?
N1 P1 C4 109.0(2) . . ?
N1 P1 C10 104.95(18) . . ?
C4 P1 C10 104.2(2) . . ?
N1 P1 Co1 108.34(13) . . ?
C4 P1 Co1 109.47(13) . . ?
C10 P1 Co1 120.38(16) . . ?
N2 P2 C19 108.4(2) . . ?
N2 P2 C25 105.1(2) . . ?
C19 P2 C25 103.6(2) . . ?
N2 P2 Co3 109.28(13) . . ?
C19 P2 Co3 111.70(15) . . ?
C25 P2 Co3 118.21(16) . . ?
N3 P3 C34 108.1(2) . . ?
N3 P3 C40 105.3(2) . . ?
C34 P3 C40 104.1(2) . . ?
N3 P3 Co5 108.07(14) . . ?
C34 P3 Co5 111.96(15) . . ?
C40 P3 Co5 118.73(15) . . ?
N3 P3 Fe3 41.86(13) . . ?
C34 P3 Fe3 126.03(17) . . ?
C40 P3 Fe3 124.45(15) . . ?
Co5 P3 Fe3 66.26(4) . . ?
N4 P4 C55 108.66(19) . . ?
N4 P4 C49 108.5(2) . . ?
C55 P4 C49 104.4(2) . . ?
N4 P4 Co6 107.23(13) . . ?
C55 P4 Co6 111.02(15) . . ?
C49 P4 Co6 116.77(15) . . ?
N5 P5 C64 107.8(2) . . ?
N5 P5 C70 108.4(2) . . ?
C64 P5 C70 103.3(2) . . ?
N5 P5 Co2 107.35(14) . . ?
C64 P5 Co2 113.33(15) . . ?
C70 P5 Co2 116.37(15) . . ?
N6 P6 C79 106.7(2) . . ?
N6 P6 C85 109.4(2) . . ?
C79 P6 C85 101.4(2) . . ?
N6 P6 Co4 106.78(14) . . ?
C79 P6 Co4 121.62(18) . . ?
C85 P6 Co4 110.56(15) . . ?
N4 Fe1 N1 146.45(15) . . ?
N4 Fe1 Se6 106.19(11) . . ?
N1 Fe1 Se6 96.75(10) . . ?
N4 Fe1 Se1 99.40(11) . . ?
N1 Fe1 Se1 104.60(11) . . ?
Se6 Fe1 Se1 90.56(2) . . ?
N4 Fe1 Co6 78.18(11) . . ?
N1 Fe1 Co6 135.30(10) . . ?
Se6 Fe1 Co6 53.131(19) . . ?
Se1 Fe1 Co6 51.94(2) . . ?
N4 Fe1 Co1 136.17(11) . . ?
N1 Fe1 Co1 77.35(10) . . ?
Se6 Fe1 Co1 51.768(19) . . ?
Se1 Fe1 Co1 51.429(19) . . ?
Co6 Fe1 Co1 58.20(2) . . ?
N5 Fe2 N2 147.96(16) . . ?
N5 Fe2 Se2 105.12(11) . . ?
N2 Fe2 Se2 96.35(11) . . ?
N5 Fe2 Se3 98.93(11) . . ?
N2 Fe2 Se3 104.78(11) . . ?
Se2 Fe2 Se3 89.67(3) . . ?
N5 Fe2 Co2 77.33(11) . . ?
N2 Fe2 Co2 134.56(11) . . ?
Se2 Fe2 Co2 52.23(2) . . ?
Se3 Fe2 Co2 51.816(19) . . ?
N5 Fe2 Co3 135.03(11) . . ?
N2 Fe2 Co3 77.01(11) . . ?
Se2 Fe2 Co3 51.32(2) . . ?
Se3 Fe2 Co3 51.23(2) . . ?
Co2 Fe2 Co3 57.89(2) . . ?
N3 Fe3 N6 145.85(15) . . ?
N3 Fe3 Se5 111.10(11) . . ?
N6 Fe3 Se5 91.13(11) . . ?
N3 Fe3 Se4 99.20(11) . . ?
N6 Fe3 Se4 106.61(12) . . ?
Se5 Fe3 Se4 90.06(2) . . ?
N3 Fe3 Co5 80.19(10) . . ?
N6 Fe3 Co5 133.47(11) . . ?
Se5 Fe3 Co5 53.193(19) . . ?
Se4 Fe3 Co5 52.88(2) . . ?
N3 Fe3 P3 34.60(10) . . ?
N6 Fe3 P3 173.94(12) . . ?
Se5 Fe3 P3 84.39(3) . . ?
Se4 Fe3 P3 77.54(3) . . ?
Co5 Fe3 P3 45.62(3) . . ?
N3 Fe3 Co4 138.48(11) . . ?
N6 Fe3 Co4 75.66(11) . . ?
Se5 Fe3 Co4 51.041(19) . . ?
Se4 Fe3 Co4 51.159(19) . . ?
Co5 Fe3 Co4 59.01(2) . . ?
P3 Fe3 Co4 104.40(3) . . ?
P1 Co1 Se7 104.92(4) . . ?
P1 Co1 Se2 104.25(4) . . ?
Se7 Co1 Se2 85.25(2) . . ?
P1 Co1 Se1 98.94(4) . . ?
Se7 Co1 Se1 155.88(3) . . ?
Se2 Co1 Se1 85.50(2) . . ?
P1 Co1 Se6 94.46(4) . . ?
Se7 Co1 Se6 84.07(2) . . ?
Se2 Co1 Se6 160.32(3) . . ?
Se1 Co1 Se6 97.73(3) . . ?
P1 Co1 Co6 127.95(4) . . ?
Se7 Co1 Co6 111.10(3) . . ?
Se2 Co1 Co6 114.81(3) . . ?
Se1 Co1 Co6 53.947(19) . . ?
Se6 Co1 Co6 54.85(2) . . ?
P1 Co1 Fe1 68.05(4) . . ?
Se7 Co1 Fe1 137.00(3) . . ?
Se2 Co1 Fe1 137.68(3) . . ?
Se1 Co1 Fe1 56.68(2) . . ?
Se6 Co1 Fe1 55.66(2) . . ?
Co6 Co1 Fe1 59.94(2) . . ?
P1 Co1 Co2 138.54(4) . . ?
Se7 Co1 Co2 105.76(2) . . ?
Se2 Co1 Co2 51.975(19) . . ?
Se1 Co1 Co2 51.788(18) . . ?
Se6 Co1 Co2 115.81(3) . . ?
Co6 Co1 Co2 62.90(2) . . ?
Fe1 Co1 Co2 105.20(2) . . ?
P1 Co1 Co3 140.31(4) . . ?
Se7 Co1 Co3 49.976(19) . . ?
Se2 Co1 Co3 51.140(18) . . ?
Se1 Co1 Co3 107.88(3) . . ?
Se6 Co1 Co3 109.87(2) . . ?
Co6 Co1 Co3 91.69(2) . . ?
Fe1 Co1 Co3 151.63(3) . . ?
Co2 Co1 Co3 56.166(18) . . ?
P5 Co2 Se8 104.47(4) . . ?
P5 Co2 Se3 96.32(4) . . ?
Se8 Co2 Se3 85.18(2) . . ?
P5 Co2 Se1 103.09(4) . . ?
Se8 Co2 Se1 85.57(2) . . ?
Se3 Co2 Se1 160.06(3) . . ?
P5 Co2 Se2 100.39(4) . . ?
Se8 Co2 Se2 154.76(3) . . ?
Se3 Co2 Se2 96.46(2) . . ?
Se1 Co2 Se2 84.62(2) . . ?
P5 Co2 Co3 130.33(4) . . ?
Se8 Co2 Co3 110.30(3) . . ?
Se3 Co2 Co3 53.932(19) . . ?
Se1 Co2 Co3 113.74(3) . . ?
Se2 Co2 Co3 53.841(19) . . ?
P5 Co2 Fe2 68.61(4) . . ?
Se8 Co2 Fe2 138.71(3) . . ?
Se3 Co2 Fe2 56.69(2) . . ?
Se1 Co2 Fe2 135.61(3) . . ?
Se2 Co2 Fe2 56.29(2) . . ?
Co3 Co2 Fe2 61.81(2) . . ?
P5 Co2 Co1 138.17(4) . . ?
Se8 Co2 Co1 105.30(3) . . ?
Se3 Co2 Co1 114.81(2) . . ?
Se1 Co2 Co1 51.349(18) . . ?
Se2 Co2 Co1 51.211(19) . . ?
Co3 Co2 Co1 62.467(19) . . ?
Fe2 Co2 Co1 104.95(3) . . ?
P5 Co2 Co6 138.55(4) . . ?
Se8 Co2 Co6 50.147(19) . . ?
Se3 Co2 Co6 110.75(2) . . ?
Se1 Co2 Co6 50.559(19) . . ?
Se2 Co2 Co6 106.78(3) . . ?
Co3 Co2 Co6 91.11(2) . . ?
Fe2 Co2 Co6 152.79(3) . . ?
Co1 Co2 Co6 55.635(19) . . ?
P2 Co3 Se7 103.81(4) . . ?
P2 Co3 Se3 100.07(4) . . ?
Se7 Co3 Se3 155.87(3) . . ?
P2 Co3 Se2 93.04(4) . . ?
Se7 Co3 Se2 85.30(2) . . ?
Se3 Co3 Se2 96.89(2) . . ?
P2 Co3 Se4 105.01(4) . . ?
Se7 Co3 Se4 85.96(2) . . ?
Se3 Co3 Se4 84.61(2) . . ?
Se2 Co3 Se4 161.38(3) . . ?
P2 Co3 Co2 127.81(4) . . ?
Se7 Co3 Co2 111.31(3) . . ?
Se3 Co3 Co2 53.983(19) . . ?
Se2 Co3 Co2 54.322(19) . . ?
Se4 Co3 Co2 114.60(3) . . ?
P2 Co3 Fe2 67.70(4) . . ?
Se7 Co3 Fe2 138.19(3) . . ?
Se3 Co3 Fe2 56.04(2) . . ?
Se2 Co3 Fe2 55.75(2) . . ?
Se4 Co3 Fe2 135.74(3) . . ?
Co2 Co3 Fe2 60.30(2) . . ?
P2 Co3 Co4 139.58(4) . . ?
Se7 Co3 Co4 106.06(3) . . ?
Se3 Co3 Co4 51.424(19) . . ?
Se2 Co3 Co4 115.84(2) . . ?
Se4 Co3 Co4 51.528(19) . . ?
Co2 Co3 Co4 63.121(19) . . ?
Fe2 Co3 Co4 104.60(2) . . ?
P2 Co3 Co1 131.45(4) . . ?
Se7 Co3 Co1 50.365(18) . . ?
Se3 Co3 Co1 113.79(2) . . ?
Se2 Co3 Co1 50.823(18) . . ?
Se4 Co3 Co1 111.63(3) . . ?
Co2 Co3 Co1 61.367(19) . . ?
Fe2 Co3 Co1 103.14(2) . . ?
Co4 Co3 Co1 88.84(2) . . ?
P6 Co4 Se8 102.94(4) . . ?
P6 Co4 Se5 89.70(4) . . ?
Se8 Co4 Se5 84.65(2) . . ?
P6 Co4 Se3 110.79(4) . . ?
Se8 Co4 Se3 84.87(2) . . ?
Se5 Co4 Se3 158.64(3) . . ?
P6 Co4 Se4 102.50(4) . . ?
Se8 Co4 Se4 154.50(3) . . ?
Se5 Co4 Se4 97.19(3) . . ?
Se3 Co4 Se4 84.57(2) . . ?
P6 Co4 Co5 125.48(4) . . ?
Se8 Co4 Co5 110.85(3) . . ?
Se5 Co4 Co5 53.88(2) . . ?
Se3 Co4 Co5 113.63(3) . . ?
Se4 Co4 Co5 53.622(19) . . ?
P6 Co4 Fe3 68.20(4) . . ?
Se8 Co4 Fe3 138.10(3) . . ?
Se5 Co4 Fe3 55.44(2) . . ?
Se3 Co4 Fe3 137.00(3) . . ?
Se4 Co4 Fe3 55.75(2) . . ?
Co5 Co4 Fe3 57.94(2) . . ?
P6 Co4 Co3 145.03(4) . . ?
Se8 Co4 Co3 104.45(2) . . ?
Se5 Co4 Co3 114.06(3) . . ?
Se3 Co4 Co3 51.335(19) . . ?
Se4 Co4 Co3 51.558(18) . . ?
Co5 Co4 Co3 62.35(2) . . ?
Fe3 Co4 Co3 103.44(2) . . ?
P3 Co5 Se7 102.64(4) . . ?
P3 Co5 Se6 104.48(4) . . ?
Se7 Co5 Se6 84.16(2) . . ?
P3 Co5 Se4 95.05(4) . . ?
Se7 Co5 Se4 85.85(2) . . ?
Se6 Co5 Se4 159.59(3) . . ?
P3 Co5 Se5 103.91(4) . . ?
Se7 Co5 Se5 152.90(3) . . ?
Se6 Co5 Se5 84.07(2) . . ?
Se4 Co5 Se5 97.11(3) . . ?
P3 Co5 Fe3 68.12(4) . . ?
Se7 Co5 Fe3 140.32(3) . . ?
Se6 Co5 Fe3 135.28(3) . . ?
Se4 Co5 Fe3 58.07(2) . . ?
Se5 Co5 Fe3 57.61(2) . . ?
P3 Co5 Co4 130.79(4) . . ?
Se7 Co5 Co4 110.56(3) . . ?
Se6 Co5 Co4 113.92(3) . . ?
Se4 Co5 Co4 53.85(2) . . ?
Se5 Co5 Co4 53.56(2) . . ?
Fe3 Co5 Co4 63.05(2) . . ?
P4 Co6 Se8 101.86(4) . . ?
P4 Co6 Se5 105.38(4) . . ?
Se8 Co6 Se5 85.04(2) . . ?
P4 Co6 Se1 92.88(4) . . ?
Se8 Co6 Se1 85.69(2) . . ?
Se5 Co6 Se1 160.88(3) . . ?
P4 Co6 Se6 103.86(4) . . ?
Se8 Co6 Se6 153.93(3) . . ?
Se5 Co6 Se6 84.10(2) . . ?
Se1 Co6 Se6 97.21(3) . . ?
P4 Co6 Co1 129.87(4) . . ?
Se8 Co6 Co1 110.58(3) . . ?
Se5 Co6 Co1 114.35(3) . . ?
Se1 Co6 Co1 54.199(19) . . ?
Se6 Co6 Co1 53.96(2) . . ?
P4 Co6 Fe1 68.66(4) . . ?
Se8 Co6 Fe1 140.28(3) . . ?
Se5 Co6 Fe1 134.52(3) . . ?
Se1 Co6 Fe1 57.58(2) . . ?
Se6 Co6 Fe1 56.27(2) . . ?
Co1 Co6 Fe1 61.86(2) . . ?
P4 Co6 Co2 129.59(4) . . ?
Se8 Co6 Co2 49.638(19) . . ?
Se5 Co6 Co2 110.78(3) . . ?
Se1 Co6 Co2 51.212(18) . . ?
Se6 Co6 Co2 113.56(3) . . ?
Co1 Co6 Co2 61.46(2) . . ?
Fe1 Co6 Co2 105.53(3) . . ?
Co6 Se1 Co1 71.85(2) . . ?
Co6 Se1 Co2 78.23(2) . . ?
Co1 Se1 Co2 76.86(2) . . ?
Co6 Se1 Fe1 70.48(2) . . ?
Co1 Se1 Fe1 71.89(2) . . ?
Co2 Se1 Fe1 141.09(3) . . ?
Co1 Se2 Co3 78.04(2) . . ?
Co1 Se2 Co2 76.81(2) . . ?
Co3 Se2 Co2 71.84(2) . . ?
Co1 Se2 Fe2 142.17(3) . . ?
Co3 Se2 Fe2 72.93(2) . . ?
Co2 Se2 Fe2 71.48(2) . . ?
Co3 Se3 Co2 72.09(2) . . ?
Co3 Se3 Co4 77.24(2) . . ?
Co2 Se3 Co4 78.85(2) . . ?
Co3 Se3 Fe2 72.74(2) . . ?
Co2 Se3 Fe2 71.50(2) . . ?
Co4 Se3 Fe2 142.84(3) . . ?
Co5 Se4 Co4 72.53(2) . . ?
Co5 Se4 Co3 77.97(2) . . ?
Co4 Se4 Co3 76.91(2) . . ?
Co5 Se4 Fe3 69.05(2) . . ?
Co4 Se4 Fe3 73.09(2) . . ?
Co3 Se4 Fe3 140.56(3) . . ?
Co6 Se5 Co4 79.41(2) . . ?
Co6 Se5 Co5 78.47(2) . . ?
Co4 Se5 Co5 72.56(2) . . ?
Co6 Se5 Fe3 142.62(3) . . ?
Co4 Se5 Fe3 73.52(2) . . ?
Co5 Se5 Fe3 69.20(2) . . ?
Co5 Se6 Co1 79.51(2) . . ?
Co5 Se6 Co6 77.95(2) . . ?
Co1 Se6 Co6 71.19(2) . . ?
Co5 Se6 Fe1 143.12(3) . . ?
Co1 Se6 Fe1 72.58(2) . . ?
Co6 Se6 Fe1 70.60(2) . . ?
Co3 Se7 Co5 80.04(2) . . ?
Co3 Se7 Co1 79.66(2) . . ?
Co5 Se7 Co1 80.86(2) . . ?
Co2 Se8 Co4 81.15(2) . . ?
Co2 Se8 Co6 80.21(2) . . ?
Co4 Se8 Co6 80.83(2) . . ?
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
C1 N1 1.478(5) . ?
C1 C3 1.508(7) . ?
C1 C2 1.534(7) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C9 1.386(6) . ?
C4 C5 1.405(6) . ?
C4 P1 1.823(4) . ?
C5 C6 1.399(6) . ?
C5 H5 0.95 . ?
C6 C7 1.373(7) . ?
C6 H6 0.95 . ?
C7 C8 1.393(7) . ?
C7 H7 0.95 . ?
C8 C9 1.391(6) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.390(6) . ?
C10 C15 1.400(6) . ?
C10 P1 1.835(5) . ?
C11 C12 1.381(6) . ?
C11 H11 0.95 . ?
C12 C13 1.381(7) . ?
C12 H12 0.95 . ?
C13 C14 1.389(7) . ?
C13 H13 0.95 . ?
C14 C15 1.375(6) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N2 1.484(6) . ?
C16 C17 1.511(7) . ?
C16 C18 1.530(7) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C24 1.383(6) . ?
C19 C20 1.400(6) . ?
C19 P2 1.825(5) . ?
C20 C21 1.380(6) . ?
C20 H20 0.95 . ?
C21 C22 1.386(7) . ?
C21 H21 0.95 . ?
C22 C23 1.377(7) . ?
C22 H22 0.95 . ?
C23 C24 1.390(7) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C26 1.381(6) . ?
C25 C30 1.399(7) . ?
C25 P2 1.841(4) . ?
C26 C27 1.397(7) . ?
C26 H26 0.95 . ?
C27 C28 1.363(8) . ?
C27 H27 0.95 . ?
C28 C29 1.380(8) . ?
C28 H28 0.95 . ?
C29 C30 1.381(7) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 N3 1.484(5) . ?
C31 C32 1.518(7) . ?
C31 C33 1.524(6) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C39 1.392(6) . ?
C34 C35 1.399(7) . ?
C34 P3 1.829(5) . ?
C35 C36 1.376(7) . ?
C35 H35 0.95 . ?
C36 C37 1.381(8) . ?
C36 H36 0.95 . ?
C37 C38 1.365(8) . ?
C37 H37 0.95 . ?
C38 C39 1.389(7) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C45 1.383(6) . ?
C40 C41 1.401(6) . ?
C40 P3 1.841(5) . ?
C41 C42 1.392(6) . ?
C41 H41 0.95 . ?
C42 C43 1.376(7) . ?
C42 H42 0.95 . ?
C43 C44 1.353(8) . ?
C43 H43 0.95 . ?
C44 C45 1.392(7) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 N4 1.482(5) . ?
C46 C48 1.513(6) . ?
C46 C47 1.513(7) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C50 1.391(7) . ?
C49 C54 1.406(7) . ?
C49 P4 1.832(5) . ?
C50 C51 1.389(7) . ?
C50 H50 0.95 . ?
C51 C52 1.391(8) . ?
C51 H51 0.95 . ?
C52 C53 1.370(8) . ?
C52 H52 0.95 . ?
C53 C54 1.389(7) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 C56 1.379(6) . ?
C55 C60 1.408(6) . ?
C55 P4 1.829(5) . ?
C56 C57 1.388(6) . ?
C56 H56 0.95 . ?
C57 C58 1.377(7) . ?
C57 H57 0.95 . ?
C58 C59 1.385(7) . ?
C58 H58 0.95 . ?
C59 C60 1.383(6) . ?
C59 H59 0.95 . ?
C60 H60 0.95 . ?
C61 N5 1.473(6) . ?
C61 C63 1.506(7) . ?
C61 C62 1.542(6) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C69 1.379(6) . ?
C64 C65 1.395(6) . ?
C64 P5 1.829(4) . ?
C65 C66 1.398(6) . ?
C65 H65 0.95 . ?
C66 C67 1.388(8) . ?
C66 H66 0.95 . ?
C67 C68 1.374(8) . ?
C67 H67 0.95 . ?
C68 C69 1.386(7) . ?
C68 H68 0.95 . ?
C69 H69 0.95 . ?
C70 C75 1.394(6) . ?
C70 C71 1.397(6) . ?
C70 P5 1.842(5) . ?
C71 C72 1.392(7) . ?
C71 H71 0.95 . ?
C72 C73 1.375(7) . ?
C72 H72 0.95 . ?
C73 C74 1.389(6) . ?
C73 H73 0.95 . ?
C74 C75 1.383(6) . ?
C74 H74 0.95 . ?
C75 H75 0.95 . ?
C76 N6 1.468(6) . ?
C76 C77 1.490(7) . ?
C76 C78 1.542(7) . ?
C76 H76 1 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.392(7) . ?
C79 C84 1.410(7) . ?
C79 P6 1.821(5) . ?
C80 C81 1.393(7) . ?
C80 H80 0.95 . ?
C81 C82 1.377(9) . ?
C81 H81 0.95 . ?
C82 C83 1.384(9) . ?
C82 H82 0.95 . ?
C83 C84 1.378(8) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C85 C86 1.385(7) . ?
C85 C90 1.401(7) . ?
C85 P6 1.838(5) . ?
C86 C87 1.408(7) . ?
C86 H86 0.95 . ?
C87 C88 1.380(8) . ?
C87 H87 0.95 . ?
C88 C89 1.382(8) . ?
C88 H88 0.95 . ?
C89 C90 1.392(7) . ?
C89 H89 0.95 . ?
C90 H90 0.95 . ?
C91 C92 1.483(11) . ?
C91 H91A 0.98 . ?
C91 H91B 0.98 . ?
C91 H91C 0.98 . ?
C92 C93 1.385(4) . ?
C92 C97 1.396(5) . ?
C93 C94 1.394(5) . ?
C93 H93 0.95 . ?
C94 C95 1.383(5) . ?
C94 H94 0.95 . ?
C95 C96 1.389(5) . ?
C95 H95 0.95 . ?
C96 C97 1.386(5) . ?
C96 H96 0.95 . ?
C97 H97 0.95 . ?
C122 C123 1.534(5) . ?
C122 H12K 0.98 . ?
C122 H12L 0.98 . ?
C122 H12M 0.98 . ?
C123 C124 1.536(5) . ?
C123 H12O 0.99 . ?
C123 H12P 0.99 . ?
C124 C125 1.544(5) . ?
C124 H12F 0.99 . ?
C124 H12G 0.99 . ?
C125 C126 1.543(5) . ?
C125 H12H 0.99 . ?
C125 H12I 0.99 . ?
C126 H12X 0.98 . ?
C126 H12Y 0.98 . ?
C126 H12Z 0.98 . ?
C99 C100 1.482(10) . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 C101 1.39 . ?
C100 C105 1.39 . ?
C101 C102 1.39 . ?
C101 H101 0.95 . ?
C102 C103 1.39 . ?
C102 H102 0.95 . ?
C103 C104 1.39 . ?
C103 H103 0.95 . ?
C104 C105 1.39 . ?
C104 H104 0.95 . ?
C105 H105 0.95 . ?
C110 C111 1.485(11) . ?
C110 H11K 0.98 . ?
C110 H11L 0.98 . ?
C110 H11M 0.98 . ?
C111 C112 1.385(4) . ?
C111 C116 1.395(5) . ?
C112 C113 1.392(5) . ?
C112 H112 0.95 . ?
C113 C114 1.383(5) . ?
C113 H113 0.95 . ?
C114 C115 1.387(5) . ?
C114 H114 0.95 . ?
C115 C116 1.386(5) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C117 C118 1.5396(10) . ?
C117 H11A 0.98 . ?
C117 H11B 0.98 . ?
C117 H11C 0.98 . ?
C118 C119 1.5399(10) . ?
C118 H11D 0.99 . ?
C118 H11E 0.99 . ?
C119 C120 1.5402(10) . ?
C119 H11F 0.99 . ?
C119 H11G 0.99 . ?
C120 C121 1.5402(10) . ?
C120 H12A 0.99 . ?
C120 H12B 0.99 . ?
C121 H12C 0.98 . ?
C121 H12D 0.98 . ?
C121 H12E 0.98 . ?
N1 P1 1.655(4) . ?
N1 Fe1 1.952(4) . ?
N2 P2 1.653(4) . ?
N2 Fe2 1.966(3) . ?
N3 P3 1.651(4) . ?
N3 Fe3 1.941(4) . ?
N4 P4 1.651(4) . ?
N4 Fe1 1.952(3) . ?
N5 P5 1.654(4) . ?
N5 Fe2 1.956(4) . ?
N6 P6 1.648(4) . ?
N6 Fe3 1.947(4) . ?
P1 Co1 2.1620(13) . ?
P2 Co3 2.1646(13) . ?
P3 Co5 2.1776(13) . ?
P3 Fe3 2.8274(14) . ?
P4 Co6 2.1710(12) . ?
P5 Co2 2.1744(13) . ?
P6 Co4 2.1847(13) . ?
Fe1 Se6 2.4962(7) . ?
Fe1 Se1 2.5359(8) . ?
Fe1 Co6 2.8313(9) . ?
Fe1 Co1 2.8846(8) . ?
Fe2 Se2 2.5193(9) . ?
Fe2 Se3 2.5306(8) . ?
Fe2 Co2 2.8717(9) . ?
Fe2 Co3 2.9136(9) . ?
Fe3 Se5 2.5193(8) . ?
Fe3 Se4 2.5345(8) . ?
Fe3 Co5 2.7890(9) . ?
Fe3 Co4 2.9336(9) . ?
Co1 Se7 2.3401(7) . ?
Co1 Se2 2.3687(7) . ?
Co1 Se1 2.3728(7) . ?
Co1 Se6 2.3748(7) . ?
Co1 Co6 2.7801(8) . ?
Co1 Co2 2.9587(8) . ?
Co1 Co3 2.9892(8) . ?
Co2 Se8 2.3183(7) . ?
Co2 Se3 2.3803(7) . ?
Co2 Se1 2.3872(7) . ?
Co2 Se2 2.3938(7) . ?
Co2 Co3 2.8001(8) . ?
Co2 Co6 2.9983(8) . ?
Co3 Se7 2.3269(8) . ?
Co3 Se3 2.3787(7) . ?
Co3 Se2 2.3793(7) . ?
Co3 Se4 2.3892(7) . ?
Co3 Co4 2.9712(8) . ?
Co4 Se8 2.3311(7) . ?
Co4 Se5 2.3788(8) . ?
Co4 Se3 2.3817(7) . ?
Co4 Se4 2.3882(7) . ?
Co4 Co5 2.8211(8) . ?
Co5 Se7 2.3397(7) . ?
Co5 Se6 2.3711(7) . ?
Co5 Se4 2.3812(7) . ?
Co5 Se5 2.3888(7) . ?
Co6 Se8 2.3357(7) . ?
Co6 Se5 2.3569(7) . ?
Co6 Se1 2.3652(7) . ?
Co6 Se6 2.4013(7) . ?
