#------------------------------------------------------------------------------
#$Date: 2020-12-09 03:49:55 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127510.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_7127510
loop_
_publ_author_name
'Sarkar, Prasenjit'
'Konch, Tukhar Jyoti'
'Kamilya, Tapas'
'Raidongia, Kalyan'
'Acharya, Somobrata'
'Mukherjee, Chandan'
_publ_section_title
;
 The range of antiferromagnetic coupling governs the conductivity:
 semiconducting behavior and ammonia gas sensing property of diamagnetic
 hexaradical-containing tetranuclear CoIII₄ cluster
 and its nonradical congener.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15220
_journal_page_last               15223
_journal_paper_doi               10.1039/d0cc04061d
_journal_volume                  56
_journal_year                    2020
_chemical_compound_source        synthesis
_chemical_formula_sum            'C126 H150 Co4 N6 O6 Se6'
_chemical_formula_weight         2554.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.522(2)
_cell_angle_beta                 101.989(3)
_cell_angle_gamma                110.296(3)
_cell_formula_units_Z            2
_cell_length_a                   17.1932(6)
_cell_length_b                   19.1994(6)
_cell_length_c                   21.9119(7)
_cell_measurement_reflns_used    53955
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.30
_cell_volume                     6442.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      104(6)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_recrystallization_method 'dichloromethane acetonitrile mixture'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.793
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         22655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                15956
_reflns_number_total             22655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc04061d2.cif
_cod_data_source_block           platon_sqd_CCDC1
_cod_database_code               7127510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.71583(3) 0.20687(3) 0.33063(2) 0.01237(12) Uani 1 1 d . . .
Se2 Se 0.86998(3) 0.33222(3) 0.44449(2) 0.01359(12) Uani 1 1 d . . .
Se4 Se 0.73231(3) 0.31185(3) 0.21902(2) 0.01615(13) Uani 1 1 d . . .
Se6 Se 0.56246(3) 0.33291(3) 0.12642(2) 0.01523(13) Uani 1 1 d . . .
Se3 Se 0.69286(3) 0.36360(3) 0.35102(2) 0.01404(12) Uani 1 1 d . . .
Se5 Se 0.50410(4) 0.21849(3) 0.21565(2) 0.02103(14) Uani 1 1 d . . .
Co1 Co 0.76409(4) 0.21141(4) 0.43987(3) 0.01200(15) Uani 1 1 d . . .
Co2 Co 0.80913(4) 0.33288(4) 0.33447(3) 0.01226(15) Uani 1 1 d . . .
Co3 Co 0.62167(4) 0.34865(4) 0.23926(3) 0.01201(15) Uani 1 1 d . . .
Co4 Co 0.45069(4) 0.21491(4) 0.10439(3) 0.01356(16) Uani 1 1 d . . .
O4 O 0.5332(2) 0.37339(18) 0.26616(15) 0.0161(8) Uani 1 1 d . . .
O2 O 0.6737(2) 0.11406(17) 0.43272(15) 0.0146(7) Uani 1 1 d . . .
O3 O 0.9033(2) 0.30483(18) 0.31988(15) 0.0172(8) Uani 1 1 d . . .
O6 O 0.3629(2) 0.11407(18) 0.08598(15) 0.0185(8) Uani 1 1 d . . .
O5 O 0.4156(2) 0.21782(19) 0.01576(15) 0.0177(8) Uani 1 1 d . . .
O1 O 0.8060(2) 0.22340(19) 0.53028(15) 0.0180(8) Uani 1 1 d . . .
N1 N 0.8299(2) 0.1533(2) 0.41701(18) 0.0130(9) Uani 1 1 d . . .
N2 N 0.6941(2) 0.2652(2) 0.46187(17) 0.0118(9) Uani 1 1 d . . .
N4 N 0.6904(3) 0.4523(2) 0.23898(17) 0.0140(9) Uani 1 1 d . . .
N6 N 0.3752(3) 0.2654(2) 0.12139(17) 0.0157(9) Uani 1 1 d . . .
N5 N 0.5263(3) 0.1655(2) 0.08687(18) 0.0151(9) Uani 1 1 d . . .
C34 C 0.8217(3) 0.3841(3) 0.4966(2) 0.0149(11) Uani 1 1 d . . .
N3 N 0.8736(3) 0.4400(2) 0.34492(18) 0.0161(9) Uani 1 1 d . . .
C22 C 0.5580(3) 0.1570(3) 0.4085(2) 0.0135(11) Uani 1 1 d . . .
C13 C 0.7634(3) 0.1361(3) 0.3042(2) 0.0138(11) Uani 1 1 d . . .
C23 C 0.5914(3) 0.0991(3) 0.4127(2) 0.0176(12) Uani 1 1 d . . .
C8 C 0.8081(3) 0.1117(3) 0.3512(2) 0.0146(11) Uani 1 1 d . . .
C65 C 0.5407(3) 0.4411(3) 0.2943(2) 0.0133(11) Uani 1 1 d . . .
C28 C 0.6110(3) 0.2350(3) 0.4402(2) 0.0160(11) Uani 1 1 d . . .
H28 H 0.5825 0.2676 0.4459 0.019 Uiso 1 1 calc R . .
C64 C 0.6048(3) 0.5089(3) 0.2903(2) 0.0132(11) Uani 1 1 d . . .
C12 C 0.7459(3) 0.1019(3) 0.2393(2) 0.0191(12) Uani 1 1 d . . .
H12 H 0.7185 0.1198 0.2078 0.023 Uiso 1 1 calc R . .
C27 C 0.4698(3) 0.1373(3) 0.3779(2) 0.0169(11) Uani 1 1 d . . .
H27 H 0.4495 0.1761 0.3753 0.020 Uiso 1 1 calc R . .
C66 C 0.4837(3) 0.4478(3) 0.3323(2) 0.0131(11) Uani 1 1 d . . .
C72 C 0.7845(3) 0.4042(3) 0.1932(2) 0.0198(12) Uani 1 1 d . . .
C29 C 0.7372(3) 0.3425(3) 0.4992(2) 0.0167(11) Uani 1 1 d . . .
C33 C 0.8665(3) 0.4582(3) 0.5323(2) 0.0184(12) Uani 1 1 d . . .
H33 H 0.9223 0.4852 0.5308 0.022 Uiso 1 1 calc R . .
C70 C 0.6713(3) 0.5096(3) 0.2609(2) 0.0177(11) Uani 1 1 d . . .
H70 H 0.7057 0.5571 0.2566 0.021 Uiso 1 1 calc R . .
C92 C 0.5387(3) 0.1151(3) 0.1263(2) 0.0173(11) Uani 1 1 d . . .
C94 C 0.5310(3) 0.0788(3) 0.2262(2) 0.0226(12) Uani 1 1 d . . .
H94 H 0.5245 0.0886 0.2673 0.027 Uiso 1 1 calc R . .
C7 C 0.8945(3) 0.1506(3) 0.4595(2) 0.0172(11) Uani 1 1 d . . .
H7 H 0.9278 0.1275 0.4433 0.021 Uiso 1 1 calc R . .
C55 C 0.7652(3) 0.4701(3) 0.3855(2) 0.0189(12) Uani 1 1 d . . .
C9 C 0.8292(3) 0.0499(3) 0.3336(2) 0.0172(11) Uani 1 1 d . . .
H9 H 0.8567 0.0318 0.3648 0.021 Uiso 1 1 calc R . .
C118 C 0.4880(3) 0.3872(3) 0.1257(2) 0.0196(12) Uani 1 1 d . . .
C54 C 0.7378(3) 0.5201(3) 0.4192(2) 0.0220(12) Uani 1 1 d . . .
H54 H 0.6825 0.5030 0.4245 0.026 Uiso 1 1 calc R . .
C107 C 0.2864(3) 0.0942(3) 0.0930(2) 0.0199(12) Uani 1 1 d . . .
C30 C 0.6999(3) 0.3768(3) 0.5378(2) 0.0201(12) Uani 1 1 d . . .
H30 H 0.6444 0.3500 0.5400 0.024 Uiso 1 1 calc R . .
C77 C 0.4212(3) 0.3786(3) 0.3471(2) 0.0158(11) Uani 1 1 d . . .
C24 C 0.5305(3) 0.0205(3) 0.3949(2) 0.0162(11) Uani 1 1 d . . .
C112 C 0.2999(3) 0.2291(3) 0.1295(2) 0.0199(12) Uani 1 1 d . . .
H112 H 0.2723 0.2595 0.1437 0.024 Uiso 1 1 calc R . .
C93 C 0.5297(3) 0.1303(3) 0.1888(2) 0.0213(12) Uani 1 1 d . . .
C117 C 0.5175(4) 0.4637(3) 0.1254(2) 0.0234(13) Uani 1 1 d . . .
H117 H 0.5745 0.4897 0.1261 0.028 Uiso 1 1 calc R . .
C44 C 0.9699(3) 0.3485(3) 0.3040(2) 0.0172(12) Uani 1 1 d . . .
C49 C 0.9347(3) 0.4644(3) 0.3168(2) 0.0184(12) Uani 1 1 d . . .
H49 H 0.9509 0.5145 0.3125 0.022 Uiso 1 1 calc R . .
C78 C 0.4711(3) 0.3359(3) 0.3804(2) 0.0220(12) Uani 1 1 d . . .
H78A H 0.4990 0.3174 0.3520 0.033 Uiso 1 1 calc R . .
H78B H 0.4317 0.2935 0.3914 0.033 Uiso 1 1 calc R . .
H78C H 0.5137 0.3701 0.4188 0.033 Uiso 1 1 calc R . .
C50 C 0.8488(3) 0.4958(3) 0.3781(2) 0.0154(11) Uani 1 1 d . . .
C51 C 0.9050(4) 0.5713(3) 0.4059(2) 0.0232(13) Uani 1 1 d . . .
H51 H 0.9613 0.5886 0.4026 0.028 Uiso 1 1 calc R . .
C26 C 0.4135(3) 0.0632(3) 0.3522(2) 0.0191(12) Uani 1 1 d . . .
C45 C 1.0383(3) 0.3234(3) 0.2977(2) 0.0213(12) Uani 1 1 d . . .
C1 C 0.9193(3) 0.1788(3) 0.5268(2) 0.0166(11) Uani 1 1 d . . .
C113 C 0.4029(3) 0.3469(3) 0.1246(2) 0.0179(12) Uani 1 1 d . . .
C11 C 0.7692(3) 0.0415(3) 0.2220(2) 0.0219(12) Uani 1 1 d . . .
H11 H 0.7581 0.0188 0.1789 0.026 Uiso 1 1 calc R . .
C69 C 0.6048(3) 0.5809(3) 0.3154(2) 0.0171(11) Uani 1 1 d . . .
H69 H 0.6450 0.6244 0.3092 0.021 Uiso 1 1 calc R . .
C114 C 0.3481(4) 0.3856(3) 0.1223(2) 0.0286(14) Uani 1 1 d . . .
H114 H 0.2904 0.3598 0.1204 0.034 Uiso 1 1 calc R . .
C68 C 0.5482(3) 0.5892(3) 0.3485(2) 0.0193(12) Uani 1 1 d . . .
C67 C 0.4901(3) 0.5213(3) 0.3562(2) 0.0176(11) Uani 1 1 d . . .
H67 H 0.4520 0.5259 0.3796 0.021 Uiso 1 1 calc R . .
C25 C 0.4461(3) 0.0062(3) 0.3646(2) 0.0211(12) Uani 1 1 d . . .
H25 H 0.4072 -0.0445 0.3513 0.025 Uiso 1 1 calc R . .
C36 C 0.6199(3) -0.0526(3) 0.3703(2) 0.0227(12) Uani 1 1 d . . .
H36A H 0.5876 -0.0701 0.3257 0.034 Uiso 1 1 calc R . .
H36B H 0.6419 -0.0896 0.3825 0.034 Uiso 1 1 calc R . .
H36C H 0.6671 -0.0046 0.3768 0.034 Uiso 1 1 calc R . .
C97 C 0.5503(3) 0.0493(3) 0.1035(2) 0.0195(12) Uani 1 1 d . . .
H97 H 0.5574 0.0394 0.0626 0.023 Uiso 1 1 calc R . .
C35 C 0.5612(3) -0.0422(3) 0.4111(2) 0.0195(12) Uani 1 1 d . . .
C106 C 0.2550(3) 0.1495(3) 0.1196(2) 0.0220(12) Uani 1 1 d . . .
C71 C 0.7589(3) 0.4652(3) 0.2080(2) 0.0172(12) Uani 1 1 d . . .
C73 C 0.8458(3) 0.4117(3) 0.1598(2) 0.0277(14) Uani 1 1 d . . .
H73 H 0.8624 0.3712 0.1495 0.033 Uiso 1 1 calc R . .
C56 C 1.0478(3) 0.2563(3) 0.3230(3) 0.0252(13) Uani 1 1 d . . .
C32 C 0.8290(3) 0.4932(3) 0.5708(2) 0.0204(12) Uani 1 1 d . . .
H32 H 0.8590 0.5436 0.5945 0.025 Uiso 1 1 calc R . .
C43 C 0.9782(3) 0.4211(3) 0.2923(2) 0.0187(12) Uani 1 1 d . . .
C6 C 0.9930(3) 0.1703(3) 0.5615(2) 0.0214(12) Uani 1 1 d . . .
H6 H 1.0240 0.1508 0.5388 0.026 Uiso 1 1 calc R . .
C95 C 0.5418(3) 0.0127(3) 0.2032(2) 0.0232(13) Uani 1 1 d . . .
H95 H 0.5428 -0.0218 0.2287 0.028 Uiso 1 1 calc R . .
C31 C 0.7466(3) 0.4520(3) 0.5735(2) 0.0217(12) Uani 1 1 d . . .
H31 H 0.7218 0.4749 0.5997 0.026 Uiso 1 1 calc R . .
C96 C 0.5513(3) -0.0018(3) 0.1417(3) 0.0236(13) Uani 1 1 d . . .
H96 H 0.5584 -0.0462 0.1261 0.028 Uiso 1 1 calc R . .
C53 C 0.7937(4) 0.5953(3) 0.4446(2) 0.0240(13) Uani 1 1 d . . .
H53 H 0.7756 0.6295 0.4662 0.029 Uiso 1 1 calc R . .
C52 C 0.8766(4) 0.6205(3) 0.4383(2) 0.0261(13) Uani 1 1 d . . .
H52 H 0.9137 0.6714 0.4562 0.031 Uiso 1 1 calc R . .
C10 C 0.8092(3) 0.0151(3) 0.2694(2) 0.0254(13) Uani 1 1 d . . .
H10 H 0.8230 -0.0268 0.2578 0.030 Uiso 1 1 calc R . .
C3 C 0.8975(3) 0.2270(3) 0.6293(2) 0.0176(12) Uani 1 1 d . . .
C14 C 0.8472(3) 0.2606(3) 0.6676(2) 0.0231(13) Uani 1 1 d . . .
C80 C 0.3718(3) 0.3996(3) 0.3920(2) 0.0232(12) Uani 1 1 d . . .
H80A H 0.4119 0.4362 0.4302 0.035 Uiso 1 1 calc R . .
H80B H 0.3379 0.3545 0.4032 0.035 Uiso 1 1 calc R . .
H80C H 0.3344 0.4212 0.3708 0.035 Uiso 1 1 calc R . .
C76 C 0.7954(3) 0.5324(3) 0.1892(2) 0.0246(13) Uani 1 1 d . . .
H76 H 0.7775 0.5724 0.1981 0.029 Uiso 1 1 calc R . .
C46 C 1.0949(3) 0.3621(3) 0.2664(2) 0.0239(13) Uani 1 1 d . . .
H46 H 1.1371 0.3441 0.2601 0.029 Uiso 1 1 calc R . .
C115 C 0.3783(4) 0.4618(3) 0.1229(3) 0.0331(15) Uani 1 1 d . . .
H115 H 0.3410 0.4871 0.1224 0.040 Uiso 1 1 calc R . .
C5 C 1.0206(3) 0.1897(3) 0.6275(2) 0.0236(13) Uani 1 1 d . . .
C48 C 1.0384(3) 0.4562(3) 0.2604(2) 0.0202(12) Uani 1 1 d . . .
H48 H 1.0401 0.5021 0.2506 0.024 Uiso 1 1 calc R . .
C2 C 0.8711(3) 0.2107(3) 0.5599(2) 0.0167(11) Uani 1 1 d . . .
C37 C 0.6115(3) -0.0199(3) 0.4832(2) 0.0233(13) Uani 1 1 d . . .
H37A H 0.6609 0.0272 0.4921 0.035 Uiso 1 1 calc R . .
H37B H 0.6303 -0.0596 0.4930 0.035 Uiso 1 1 calc R . .
H37C H 0.5746 -0.0135 0.5090 0.035 Uiso 1 1 calc R . .
C4 C 0.9692(3) 0.2169(3) 0.6586(2) 0.0227(13) Uani 1 1 d . . .
H4 H 0.9858 0.2291 0.7033 0.027 Uiso 1 1 calc R . .
C91 C 0.5618(3) 0.1737(3) 0.0406(2) 0.0170(11) Uani 1 1 d . . .
H91 H 0.6049 0.1549 0.0403 0.020 Uiso 1 1 calc R . .
C90 C 0.5951(3) 0.2209(3) -0.0515(2) 0.0186(12) Uani 1 1 d . . .
H90 H 0.6454 0.2118 -0.0415 0.022 Uiso 1 1 calc R . .
C79 C 0.3541(3) 0.3237(3) 0.2851(2) 0.0220(12) Uani 1 1 d . . .
H79A H 0.3218 0.3498 0.2644 0.033 Uiso 1 1 calc R . .
H79B H 0.3156 0.2803 0.2955 0.033 Uiso 1 1 calc R . .
H79C H 0.3832 0.3068 0.2567 0.033 Uiso 1 1 calc R . .
C85 C 0.5414(3) 0.2086(3) -0.0102(2) 0.0166(11) Uani 1 1 d . . .
C116 C 0.4622(4) 0.5017(3) 0.1242(2) 0.0315(15) Uani 1 1 d . . .
H116 H 0.4816 0.5534 0.1243 0.038 Uiso 1 1 calc R . .
C39 C 0.3193(3) 0.0402(3) 0.3141(3) 0.0235(13) Uani 1 1 d . . .
C86 C 0.4657(3) 0.2243(3) -0.0230(2) 0.0183(12) Uani 1 1 d . . .
C15 C 0.8613(4) 0.3412(3) 0.6587(2) 0.0270(13) Uani 1 1 d . . .
H15A H 0.9206 0.3747 0.6788 0.040 Uiso 1 1 calc R . .
H15B H 0.8247 0.3597 0.6781 0.040 Uiso 1 1 calc R . .
H15C H 0.8473 0.3398 0.6137 0.040 Uiso 1 1 calc R . .
C88 C 0.4958(3) 0.2543(3) -0.1205(2) 0.0233(13) Uani 1 1 d . . .
H88 H 0.4790 0.2671 -0.1591 0.028 Uiso 1 1 calc R . .
C57 C 1.0466(4) 0.2668(3) 0.3933(3) 0.0335(15) Uani 1 1 d . . .
H57A H 0.9919 0.2671 0.3964 0.050 Uiso 1 1 calc R . .
H57B H 1.0919 0.3145 0.4182 0.050 Uiso 1 1 calc R . .
H57C H 1.0554 0.2255 0.4094 0.050 Uiso 1 1 calc R . .
C47 C 1.0946(3) 0.4272(3) 0.2428(2) 0.0230(13) Uani 1 1 d . . .
C98 C 0.3551(3) 0.2556(3) -0.1012(2) 0.0277(14) Uani 1 1 d . . .
C18 C 1.1045(4) 0.1872(3) 0.6659(2) 0.0254(13) Uani 1 1 d . . .
C75 C 0.8586(4) 0.5398(3) 0.1572(2) 0.0301(14) Uani 1 1 d . . .
H75 H 0.8849 0.5856 0.1462 0.036 Uiso 1 1 calc R . .
C21 C 1.1691(4) 0.2706(3) 0.6957(3) 0.0356(15) Uani 1 1 d . . .
H21A H 1.1747 0.2979 0.6625 0.053 Uiso 1 1 calc R . .
H21B H 1.2243 0.2711 0.7164 0.053 Uiso 1 1 calc R . .
H21C H 1.1484 0.2946 0.7266 0.053 Uiso 1 1 calc R . .
C89 C 0.5754(4) 0.2459(3) -0.1062(2) 0.0230(13) Uani 1 1 d . . .
C111 C 0.1732(3) 0.1227(3) 0.1313(2) 0.0292(14) Uani 1 1 d . . .
H111 H 0.1550 0.1585 0.1505 0.035 Uiso 1 1 calc R . .
C87 C 0.4412(3) 0.2451(3) -0.0820(2) 0.0221(12) Uani 1 1 d . . .
C58 C 0.9748(4) 0.1814(3) 0.2829(3) 0.0370(15) Uani 1 1 d . . .
H58A H 0.9202 0.1835 0.2844 0.056 Uiso 1 1 calc R . .
H58B H 0.9809 0.1397 0.2999 0.056 Uiso 1 1 calc R . .
H58C H 0.9773 0.1738 0.2392 0.056 Uiso 1 1 calc R . .
C108 C 0.2270(3) 0.0143(3) 0.0726(3) 0.0274(13) Uani 1 1 d . . .
C81 C 0.5457(4) 0.6659(3) 0.3763(3) 0.0251(13) Uani 1 1 d . . .
C60 C 1.1558(4) 0.4599(3) 0.2038(2) 0.0268(13) Uani 1 1 d . . .
C74 C 0.8824(4) 0.4786(4) 0.1416(3) 0.0357(16) Uani 1 1 d . . .
H74 H 0.9231 0.4829 0.1187 0.043 Uiso 1 1 calc R . .
C61 C 1.1351(4) 0.5202(4) 0.1736(3) 0.0381(16) Uani 1 1 d . . .
H61A H 1.0762 0.4985 0.1475 0.057 Uiso 1 1 calc R . .
H61B H 1.1728 0.5374 0.1475 0.057 Uiso 1 1 calc R . .
H61C H 1.1431 0.5627 0.2069 0.057 Uiso 1 1 calc R . .
C100 C 0.3571(4) 0.3225(3) -0.0523(3) 0.0338(15) Uani 1 1 d . . .
H10A H 0.4053 0.3680 -0.0501 0.051 Uiso 1 1 calc R . .
H10B H 0.3627 0.3111 -0.0108 0.051 Uiso 1 1 calc R . .
H10C H 0.3045 0.3303 -0.0653 0.051 Uiso 1 1 calc R . .
C38 C 0.4863(3) -0.1175(3) 0.4007(3) 0.0275(13) Uani 1 1 d . . .
H38A H 0.4506 -0.1111 0.4276 0.041 Uiso 1 1 calc R . .
H38B H 0.5080 -0.1553 0.4114 0.041 Uiso 1 1 calc R . .
H38C H 0.4528 -0.1340 0.3564 0.041 Uiso 1 1 calc R . .
C110 C 0.1198(4) 0.0479(4) 0.1163(3) 0.0340(15) Uani 1 1 d . . .
C16 C 0.7508(4) 0.2099(3) 0.6464(3) 0.0369(16) Uani 1 1 d . . .
H16A H 0.7277 0.2056 0.6016 0.055 Uiso 1 1 calc R . .
H16B H 0.7214 0.2323 0.6709 0.055 Uiso 1 1 calc R . .
H16C H 0.7427 0.1600 0.6535 0.055 Uiso 1 1 calc R . .
C63 C 1.2480(3) 0.4960(3) 0.2464(3) 0.0308(14) Uani 1 1 d . . .
H63A H 1.2536 0.5371 0.2801 0.046 Uiso 1 1 calc R . .
H63B H 1.2864 0.5155 0.2212 0.046 Uiso 1 1 calc R . .
H63C H 1.2624 0.4582 0.2648 0.046 Uiso 1 1 calc R . .
C109 C 0.1497(4) -0.0048(3) 0.0855(3) 0.0329(15) Uani 1 1 d . . .
H109 H 0.1130 -0.0563 0.0733 0.039 Uiso 1 1 calc R . .
C119 C 0.2534(4) -0.0446(3) 0.0373(3) 0.0363(16) Uani 1 1 d . . .
C59 C 1.1339(4) 0.2493(4) 0.3215(3) 0.0378(16) Uani 1 1 d . . .
H59A H 1.1396 0.2098 0.3421 0.057 Uiso 1 1 calc R . .
H59B H 1.1809 0.2971 0.3437 0.057 Uiso 1 1 calc R . .
H59C H 1.1350 0.2366 0.2777 0.057 Uiso 1 1 calc R . .
C19 C 1.0864(4) 0.1438(3) 0.7176(3) 0.0357(15) Uani 1 1 d . . .
H19A H 1.0642 0.1695 0.7462 0.054 Uiso 1 1 calc R . .
H19B H 1.1390 0.1420 0.7413 0.054 Uiso 1 1 calc R . .
H19C H 1.0448 0.0927 0.6978 0.054 Uiso 1 1 calc R . .
C84 C 0.4548(4) 0.6635(3) 0.3483(3) 0.0375(16) Uani 1 1 d . . .
H84A H 0.4449 0.6610 0.3031 0.056 Uiso 1 1 calc R . .
H84B H 0.4503 0.7089 0.3695 0.056 Uiso 1 1 calc R . .
H84C H 0.4126 0.6193 0.3549 0.056 Uiso 1 1 calc R . .
C99 C 0.2789(4) 0.1820(3) -0.1040(3) 0.0377(16) Uani 1 1 d . . .
H99A H 0.2258 0.1890 -0.1168 0.057 Uiso 1 1 calc R . .
H99B H 0.2855 0.1710 -0.0623 0.057 Uiso 1 1 calc R . .
H99C H 0.2780 0.1402 -0.1346 0.057 Uiso 1 1 calc R . .
C102 C 0.6325(4) 0.2602(3) -0.1524(3) 0.0291(14) Uani 1 1 d . . .
C121 C 0.3327(4) -0.0503(3) 0.0811(3) 0.0447(17) Uani 1 1 d . . .
H12A H 0.3471 -0.0888 0.0586 0.067 Uiso 1 1 calc R . .
H12B H 0.3196 -0.0636 0.1193 0.067 Uiso 1 1 calc R . .
H12C H 0.3808 -0.0018 0.0925 0.067 Uiso 1 1 calc R . .
C104 C 0.6465(4) 0.3383(3) -0.1669(3) 0.0398(16) Uani 1 1 d . . .
H10D H 0.5917 0.3400 -0.1855 0.060 Uiso 1 1 calc R . .
H10E H 0.6810 0.3466 -0.1964 0.060 Uiso 1 1 calc R . .
H10F H 0.6757 0.3775 -0.1277 0.060 Uiso 1 1 calc R . .
C122 C 0.1814(4) -0.1257(3) 0.0184(4) 0.057(2) Uani 1 1 d . . .
H12D H 0.1318 -0.1267 -0.0120 0.085 Uiso 1 1 calc R . .
H12E H 0.1659 -0.1389 0.0560 0.085 Uiso 1 1 calc R . .
H12F H 0.2018 -0.1618 -0.0006 0.085 Uiso 1 1 calc R . .
C62 C 1.1464(4) 0.3945(4) 0.1487(3) 0.0428(17) Uani 1 1 d . . .
H62A H 1.1663 0.3589 0.1665 0.064 Uiso 1 1 calc R . .
H62B H 1.1802 0.4153 0.1211 0.064 Uiso 1 1 calc R . .
H62C H 1.0868 0.3686 0.1244 0.064 Uiso 1 1 calc R . .
C40 C 0.3028(4) 0.1082(4) 0.2970(4) 0.055(2) Uani 1 1 d . . .
H40A H 0.3066 0.1423 0.3354 0.083 Uiso 1 1 calc R . .
H40B H 0.2462 0.0910 0.2679 0.083 Uiso 1 1 calc R . .
H40C H 0.3451 0.1347 0.2770 0.083 Uiso 1 1 calc R . .
C101 C 0.3379(4) 0.2732(4) -0.1673(3) 0.0436(17) Uani 1 1 d . . .
H10G H 0.3828 0.3203 -0.1667 0.065 Uiso 1 1 calc R . .
H10H H 0.2832 0.2779 -0.1776 0.065 Uiso 1 1 calc R . .
H10I H 0.3371 0.2325 -0.1990 0.065 Uiso 1 1 calc R . .
C17 C 0.8794(4) 0.2674(3) 0.7410(2) 0.0369(16) Uani 1 1 d . . .
H17A H 0.8748 0.2181 0.7481 0.055 Uiso 1 1 calc R . .
H17B H 0.8447 0.2855 0.7629 0.055 Uiso 1 1 calc R . .
H17C H 0.9386 0.3027 0.7573 0.055 Uiso 1 1 calc R . .
C83 C 0.5636(4) 0.6784(3) 0.4498(3) 0.0460(18) Uani 1 1 d . . .
H83A H 0.5207 0.6377 0.4597 0.069 Uiso 1 1 calc R . .
H83B H 0.5616 0.7264 0.4675 0.069 Uiso 1 1 calc R . .
H83C H 0.6198 0.6790 0.4679 0.069 Uiso 1 1 calc R . .
C42 C 0.2590(4) 0.0071(4) 0.3536(3) 0.0435(17) Uani 1 1 d . . .
H42A H 0.2708 0.0451 0.3918 0.065 Uiso 1 1 calc R . .
H42B H 0.2679 -0.0364 0.3652 0.065 Uiso 1 1 calc R . .
H42C H 0.2002 -0.0085 0.3286 0.065 Uiso 1 1 calc R . .
C120 C 0.2744(4) -0.0237(4) -0.0235(3) 0.0442(18) Uani 1 1 d . . .
H12G H 0.2266 -0.0168 -0.0495 0.066 Uiso 1 1 calc R . .
H12H H 0.2851 -0.0640 -0.0473 0.066 Uiso 1 1 calc R . .
H12I H 0.3249 0.0230 -0.0120 0.066 Uiso 1 1 calc R . .
C20 C 1.1450(4) 0.1479(3) 0.6240(3) 0.0362(15) Uani 1 1 d . . .
H20A H 1.1051 0.0963 0.6037 0.054 Uiso 1 1 calc R . .
H20B H 1.1970 0.1476 0.6502 0.054 Uiso 1 1 calc R . .
H20C H 1.1584 0.1751 0.5916 0.054 Uiso 1 1 calc R . .
C103 C 0.7203(4) 0.2592(4) -0.1238(3) 0.0518(19) Uani 1 1 d . . .
H10J H 0.7481 0.2965 -0.0835 0.078 Uiso 1 1 calc R . .
H10K H 0.7551 0.2711 -0.1528 0.078 Uiso 1 1 calc R . .
H10L H 0.7132 0.2093 -0.1170 0.078 Uiso 1 1 calc R . .
C41 C 0.2982(4) -0.0196(4) 0.2519(3) 0.0504(19) Uani 1 1 d . . .
H41A H 0.2394 -0.0334 0.2276 0.076 Uiso 1 1 calc R . .
H41B H 0.3057 -0.0641 0.2622 0.076 Uiso 1 1 calc R . .
H41C H 0.3362 0.0014 0.2269 0.076 Uiso 1 1 calc R . .
C105 C 0.5889(5) 0.1990(4) -0.2140(3) 0.060(2) Uani 1 1 d . . .
H10M H 0.5791 0.1498 -0.2048 0.090 Uiso 1 1 calc R . .
H10N H 0.6251 0.2073 -0.2424 0.090 Uiso 1 1 calc R . .
H10O H 0.5347 0.2009 -0.2340 0.090 Uiso 1 1 calc R . .
C82 C 0.6120(5) 0.7327(3) 0.3610(4) 0.061(2) Uani 1 1 d . . .
H82A H 0.6683 0.7319 0.3752 0.091 Uiso 1 1 calc R . .
H82B H 0.6120 0.7800 0.3828 0.091 Uiso 1 1 calc R . .
H82C H 0.5973 0.7284 0.3155 0.091 Uiso 1 1 calc R . .
C123 C 0.0322(4) 0.0162(5) 0.1300(3) 0.057(2) Uani 1 1 d . . .
C126 C -0.0366(5) -0.0404(6) 0.0784(5) 0.135(5) Uani 1 1 d . . .
H12J H -0.0203 -0.0821 0.0652 0.202 Uiso 1 1 calc R . .
H12K H -0.0481 -0.0182 0.0429 0.202 Uiso 1 1 calc R . .
H12L H -0.0876 -0.0591 0.0926 0.202 Uiso 1 1 calc R . .
C125 C -0.0123(6) 0.0824(7) 0.1211(6) 0.138(5) Uani 1 1 d . . .
H12M H -0.0713 0.0615 0.1223 0.207 Uiso 1 1 calc R . .
H12N H -0.0102 0.0954 0.0806 0.207 Uiso 1 1 calc R . .
H12O H 0.0196 0.1275 0.1554 0.207 Uiso 1 1 calc R . .
C124 C 0.0370(7) 0.0350(8) 0.1959(5) 0.187(8) Uani 1 1 d . . .
H12P H -0.0167 0.0371 0.2003 0.281 Uiso 1 1 calc R . .
H12Q H 0.0830 0.0840 0.2163 0.281 Uiso 1 1 calc R . .
H12R H 0.0478 -0.0031 0.2160 0.281 Uiso 1 1 calc R . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
C13 Se1 Co1 93.59(14) . . ?
C13 Se1 Co2 110.21(14) . . ?
Co1 Se1 Co2 96.96(3) . . ?
C34 Se2 Co1 91.68(15) . . ?
C34 Se2 Co2 106.62(14) . . ?
Co1 Se2 Co2 94.75(3) . . ?
C72 Se4 Co3 91.51(15) . . ?
C72 Se4 Co2 107.16(15) . . ?
Co3 Se4 Co2 95.64(3) . . ?
C118 Se6 Co4 93.51(16) . . ?
C118 Se6 Co3 102.34(14) . . ?
Co4 Se6 Co3 99.27(3) . . ?
C55 Se3 Co2 92.55(16) . . ?
C55 Se3 Co3 107.08(14) . . ?
Co2 Se3 Co3 97.51(3) . . ?
C93 Se5 Co4 88.64(15) . . ?
C93 Se5 Co3 118.24(15) . . ?
Co4 Se5 Co3 93.95(3) . . ?
O1 Co1 N2 85.81(15) . . ?
O1 Co1 N1 94.55(15) . . ?
N2 Co1 N1 177.48(16) . . ?
O1 Co1 O2 90.79(14) . . ?
N2 Co1 O2 91.34(15) . . ?
N1 Co1 O2 86.16(15) . . ?
O1 Co1 Se1 175.62(10) . . ?
N2 Co1 Se1 91.62(11) . . ?
N1 Co1 Se1 88.17(11) . . ?
O2 Co1 Se1 92.82(10) . . ?
O1 Co1 Se2 91.62(10) . . ?
N2 Co1 Se2 87.08(11) . . ?
N1 Co1 Se2 95.40(12) . . ?
O2 Co1 Se2 177.01(10) . . ?
Se1 Co1 Se2 84.69(3) . . ?
N3 Co2 O3 93.39(16) . . ?
N3 Co2 Se3 87.99(13) . . ?
O3 Co2 Se3 178.57(10) . . ?
N3 Co2 Se1 170.93(13) . . ?
O3 Co2 Se1 95.07(10) . . ?
Se3 Co2 Se1 83.59(3) . . ?
N3 Co2 Se2 94.87(11) . . ?
O3 Co2 Se2 82.90(9) . . ?
Se3 Co2 Se2 97.41(3) . . ?
Se1 Co2 Se2 82.94(3) . . ?
N3 Co2 Se4 94.14(11) . . ?
O3 Co2 Se4 96.97(9) . . ?
Se3 Co2 Se4 82.51(3) . . ?
Se1 Co2 Se4 88.09(3) . . ?
Se2 Co2 Se4 170.98(3) . . ?
O4 Co3 N4 94.95(15) . . ?
O4 Co3 Se4 172.13(10) . . ?
N4 Co3 Se4 89.22(12) . . ?
O4 Co3 Se6 96.24(10) . . ?
N4 Co3 Se6 85.40(11) . . ?
Se4 Co3 Se6 90.74(3) . . ?
O4 Co3 Se3 88.83(10) . . ?
N4 Co3 Se3 93.44(11) . . ?
Se4 Co3 Se3 84.24(3) . . ?
Se6 Co3 Se3 174.87(3) . . ?
O4 Co3 Se5 78.77(10) . . ?
N4 Co3 Se5 164.51(12) . . ?
Se4 Co3 Se5 98.78(3) . . ?
Se6 Co3 Se5 81.28(2) . . ?
Se3 Co3 Se5 100.51(3) . . ?
O6 Co4 N5 86.45(15) . . ?
O6 Co4 O5 90.06(14) . . ?
N5 Co4 O5 91.69(15) . . ?
O6 Co4 N6 94.01(16) . . ?
N5 Co4 N6 179.34(18) . . ?
O5 Co4 N6 87.84(15) . . ?
O6 Co4 Se6 176.48(10) . . ?
N5 Co4 Se6 90.08(12) . . ?
O5 Co4 Se6 90.64(10) . . ?
N6 Co4 Se6 89.46(13) . . ?
O6 Co4 Se5 93.79(10) . . ?
N5 Co4 Se5 87.20(12) . . ?
O5 Co4 Se5 175.92(10) . . ?
N6 Co4 Se5 93.25(11) . . ?
Se6 Co4 Se5 85.44(3) . . ?
C65 O4 Co3 126.1(3) . . ?
C23 O2 Co1 124.2(3) . . ?
C44 O3 Co2 125.0(3) . . ?
C107 O6 Co4 128.6(3) . . ?
C86 O5 Co4 124.3(3) . . ?
C2 O1 Co1 127.4(3) . . ?
C7 N1 C8 118.7(4) . . ?
C7 N1 Co1 122.0(3) . . ?
C8 N1 Co1 119.2(3) . . ?
C28 N2 C29 120.4(4) . . ?
C28 N2 Co1 121.5(3) . . ?
C29 N2 Co1 117.9(3) . . ?
C70 N4 C71 119.6(4) . . ?
C70 N4 Co3 121.4(3) . . ?
C71 N4 Co3 118.7(3) . . ?
C112 N6 C113 118.7(4) . . ?
C112 N6 Co4 122.5(4) . . ?
C113 N6 Co4 118.8(3) . . ?
C91 N5 C92 120.5(4) . . ?
C91 N5 Co4 123.0(4) . . ?
C92 N5 Co4 116.4(3) . . ?
C33 C34 C29 120.1(5) . . ?
C33 C34 Se2 122.7(4) . . ?
C29 C34 Se2 117.2(3) . . ?
C49 N3 C50 117.9(4) . . ?
C49 N3 Co2 121.7(3) . . ?
C50 N3 Co2 120.0(3) . . ?
C27 C22 C23 120.5(4) . . ?
C27 C22 C28 118.8(4) . . ?
C23 C22 C28 120.5(4) . . ?
C8 C13 C12 119.8(5) . . ?
C8 C13 Se1 118.3(3) . . ?
C12 C13 Se1 121.4(4) . . ?
O2 C23 C22 123.1(4) . . ?
O2 C23 C24 119.1(4) . . ?
C22 C23 C24 117.8(4) . . ?
C9 C8 C13 119.7(4) . . ?
C9 C8 N1 123.2(4) . . ?
C13 C8 N1 117.1(4) . . ?
O4 C65 C64 122.2(4) . . ?
O4 C65 C66 119.5(4) . . ?
C64 C65 C66 118.2(4) . . ?
N2 C28 C22 127.2(5) . . ?
C69 C64 C65 120.4(4) . . ?
C69 C64 C70 116.1(4) . . ?
C65 C64 C70 123.5(4) . . ?
C11 C12 C13 120.1(5) . . ?
C26 C27 C22 122.0(5) . . ?
C67 C66 C65 116.5(4) . . ?
C67 C66 C77 121.5(4) . . ?
C65 C66 C77 122.0(4) . . ?
C73 C72 C71 119.5(5) . . ?
C73 C72 Se4 121.5(4) . . ?
C71 C72 Se4 119.0(4) . . ?
C30 C29 C34 119.6(4) . . ?
C30 C29 N2 122.7(4) . . ?
C34 C29 N2 117.7(4) . . ?
C34 C33 C32 120.5(5) . . ?
N4 C70 C64 128.6(5) . . ?
C97 C92 C93 119.7(5) . . ?
C97 C92 N5 122.9(4) . . ?
C93 C92 N5 117.1(4) . . ?
C93 C94 C95 120.5(5) . . ?
N1 C7 C1 127.6(5) . . ?
C54 C55 C50 120.5(5) . . ?
C54 C55 Se3 121.7(4) . . ?
C50 C55 Se3 117.7(4) . . ?
C10 C9 C8 119.8(5) . . ?
C117 C118 C113 121.1(5) . . ?
C117 C118 Se6 120.9(4) . . ?
C113 C118 Se6 117.9(4) . . ?
C53 C54 C55 119.0(5) . . ?
O6 C107 C106 122.2(5) . . ?
O6 C107 C108 120.3(5) . . ?
C106 C107 C108 117.5(5) . . ?
C29 C30 C31 119.2(5) . . ?
C66 C77 C80 113.0(4) . . ?
C66 C77 C78 109.6(4) . . ?
C80 C77 C78 106.8(4) . . ?
C66 C77 C79 110.9(4) . . ?
C80 C77 C79 107.4(4) . . ?
C78 C77 C79 109.0(4) . . ?
C25 C24 C23 117.2(5) . . ?
C25 C24 C35 123.2(4) . . ?
C23 C24 C35 119.6(4) . . ?
N6 C112 C106 128.4(5) . . ?
C94 C93 C92 119.6(5) . . ?
C94 C93 Se5 122.0(4) . . ?
C92 C93 Se5 118.0(4) . . ?
C118 C117 C116 120.0(6) . . ?
O3 C44 C43 122.5(5) . . ?
O3 C44 C45 120.1(5) . . ?
C43 C44 C45 117.3(5) . . ?
N3 C49 C43 125.7(5) . . ?
C51 C50 C55 119.5(5) . . ?
C51 C50 N3 123.2(5) . . ?
C55 C50 N3 117.2(4) . . ?
C52 C51 C50 119.4(5) . . ?
C27 C26 C25 116.2(5) . . ?
C27 C26 C39 123.3(5) . . ?
C25 C26 C39 120.5(4) . . ?
C46 C45 C44 117.0(5) . . ?
C46 C45 C56 120.6(5) . . ?
C44 C45 C56 122.4(4) . . ?
C6 C1 C7 116.1(5) . . ?
C6 C1 C2 120.4(4) . . ?
C7 C1 C2 123.3(4) . . ?
C114 C113 C118 118.1(5) . . ?
C114 C113 N6 123.8(5) . . ?
C118 C113 N6 117.9(5) . . ?
C12 C11 C10 119.3(5) . . ?
C68 C69 C64 122.5(5) . . ?
C115 C114 C113 120.3(6) . . ?
C69 C68 C67 115.6(4) . . ?
C69 C68 C81 124.3(5) . . ?
C67 C68 C81 120.1(5) . . ?
C66 C67 C68 126.3(5) . . ?
C24 C25 C26 125.1(5) . . ?
C96 C97 C92 119.9(5) . . ?
C38 C35 C36 109.8(4) . . ?
C38 C35 C24 111.8(4) . . ?
C36 C35 C24 109.8(4) . . ?
C38 C35 C37 106.1(4) . . ?
C36 C35 C37 109.3(4) . . ?
C24 C35 C37 109.9(4) . . ?
C112 C106 C111 118.6(5) . . ?
C112 C106 C107 122.5(5) . . ?
C111 C106 C107 118.8(5) . . ?
C76 C71 C72 119.9(5) . . ?
C76 C71 N4 122.9(5) . . ?
C72 C71 N4 117.1(4) . . ?
C74 C73 C72 120.5(5) . . ?
C45 C56 C58 110.4(4) . . ?
C45 C56 C57 110.1(4) . . ?
C58 C56 C57 109.7(5) . . ?
C45 C56 C59 112.7(5) . . ?
C58 C56 C59 107.8(4) . . ?
C57 C56 C59 106.1(5) . . ?
C31 C32 C33 119.0(5) . . ?
C48 C43 C49 117.0(5) . . ?
C48 C43 C44 119.5(5) . . ?
C49 C43 C44 123.2(5) . . ?
C5 C6 C1 122.4(5) . . ?
C94 C95 C96 119.6(5) . . ?
C32 C31 C30 121.5(5) . . ?
C97 C96 C95 120.7(5) . . ?
C54 C53 C52 120.7(5) . . ?
C51 C52 C53 120.9(5) . . ?
C9 C10 C11 121.2(5) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 C14 122.2(4) . . ?
C2 C3 C14 119.2(4) . . ?
C16 C14 C15 110.2(5) . . ?
C16 C14 C3 111.5(4) . . ?
C15 C14 C3 109.3(4) . . ?
C16 C14 C17 106.6(4) . . ?
C15 C14 C17 107.3(4) . . ?
C3 C14 C17 111.8(4) . . ?
C71 C76 C75 120.0(5) . . ?
C45 C46 C47 125.7(5) . . ?
C114 C115 C116 121.8(6) . . ?
C6 C5 C4 115.7(5) . . ?
C6 C5 C18 123.2(5) . . ?
C4 C5 C18 121.0(5) . . ?
C47 C48 C43 124.1(5) . . ?
O1 C2 C1 122.8(4) . . ?
O1 C2 C3 120.3(5) . . ?
C1 C2 C3 116.9(4) . . ?
C3 C4 C5 125.9(5) . . ?
N5 C91 C85 126.5(5) . . ?
C89 C90 C85 122.1(5) . . ?
C90 C85 C86 120.3(5) . . ?
C90 C85 C91 117.7(5) . . ?
C86 C85 C91 121.8(5) . . ?
C115 C116 C117 118.7(5) . . ?
C40 C39 C42 107.4(5) . . ?
C40 C39 C41 108.7(5) . . ?
C42 C39 C41 109.5(5) . . ?
C40 C39 C26 111.5(4) . . ?
C42 C39 C26 110.4(4) . . ?
C41 C39 C26 109.4(5) . . ?
O5 C86 C85 123.0(5) . . ?
O5 C86 C87 119.0(5) . . ?
C85 C86 C87 118.0(5) . . ?
C87 C88 C89 125.0(5) . . ?
C48 C47 C46 114.1(5) . . ?
C48 C47 C60 125.9(5) . . ?
C46 C47 C60 120.0(5) . . ?
C101 C98 C100 107.5(5) . . ?
C101 C98 C99 107.1(4) . . ?
C100 C98 C99 109.7(5) . . ?
C101 C98 C87 112.5(5) . . ?
C100 C98 C87 109.6(4) . . ?
C99 C98 C87 110.4(5) . . ?
C19 C18 C20 108.0(5) . . ?
C19 C18 C5 109.6(5) . . ?
C20 C18 C5 112.6(4) . . ?
C19 C18 C21 111.3(4) . . ?
C20 C18 C21 107.9(5) . . ?
C5 C18 C21 107.5(4) . . ?
C76 C75 C74 119.8(5) . . ?
C90 C89 C88 116.1(5) . . ?
C90 C89 C102 123.7(5) . . ?
C88 C89 C102 120.2(5) . . ?
C110 C111 C106 123.8(5) . . ?
C88 C87 C86 118.0(5) . . ?
C88 C87 C98 121.8(5) . . ?
C86 C87 C98 120.2(5) . . ?
C109 C108 C107 118.3(5) . . ?
C109 C108 C119 122.3(5) . . ?
C107 C108 C119 119.3(5) . . ?
C82 C81 C68 112.3(5) . . ?
C82 C81 C84 109.2(5) . . ?
C68 C81 C84 108.8(4) . . ?
C82 C81 C83 109.0(5) . . ?
C68 C81 C83 109.1(4) . . ?
C84 C81 C83 108.5(5) . . ?
C63 C60 C47 110.0(4) . . ?
C63 C60 C61 108.6(5) . . ?
C47 C60 C61 111.8(5) . . ?
C63 C60 C62 109.9(5) . . ?
C47 C60 C62 108.8(5) . . ?
C61 C60 C62 107.7(5) . . ?
C73 C74 C75 120.3(5) . . ?
C111 C110 C109 116.1(5) . . ?
C111 C110 C123 125.5(6) . . ?
C109 C110 C123 118.4(6) . . ?
C108 C109 C110 125.1(6) . . ?
C108 C119 C120 110.8(5) . . ?
C108 C119 C121 110.6(5) . . ?
C120 C119 C121 109.3(5) . . ?
C108 C119 C122 111.8(5) . . ?
C120 C119 C122 108.5(5) . . ?
C121 C119 C122 105.8(5) . . ?
C105 C102 C103 108.4(6) . . ?
C105 C102 C104 109.4(5) . . ?
C103 C102 C104 108.1(5) . . ?
C105 C102 C89 109.5(5) . . ?
C103 C102 C89 111.8(5) . . ?
C104 C102 C89 109.6(5) . . ?
C124 C123 C126 129.1(7) . . ?
C124 C123 C110 113.4(6) . . ?
C126 C123 C110 115.8(6) . . ?
C124 C123 C125 86.6(8) . . ?
C126 C123 C125 91.6(7) . . ?
C110 C123 C125 106.4(7) . . ?
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 C13 1.892(5) . ?
Se1 Co1 2.3426(7) . ?
Se1 Co2 2.3717(8) . ?
Se2 C34 1.901(5) . ?
Se2 Co1 2.3725(8) . ?
Se2 Co2 2.4243(8) . ?
Se4 C72 1.917(5) . ?
Se4 Co3 2.3461(8) . ?
Se4 Co2 2.4991(7) . ?
Se6 C118 1.911(5) . ?
Se6 Co4 2.3083(8) . ?
Se6 Co3 2.4002(7) . ?
Se3 C55 1.921(5) . ?
Se3 Co2 2.3518(8) . ?
Se3 Co3 2.4250(7) . ?
Se5 C93 1.933(5) . ?
Se5 Co4 2.4016(8) . ?
Se5 Co3 2.5053(8) . ?
Co1 O1 1.911(3) . ?
Co1 N2 1.924(4) . ?
Co1 N1 1.929(4) . ?
Co1 O2 1.931(3) . ?
Co2 N3 1.920(4) . ?
Co2 O3 1.944(3) . ?
Co3 O4 1.917(3) . ?
Co3 N4 1.932(4) . ?
Co4 O6 1.918(3) . ?
Co4 N5 1.923(4) . ?
Co4 O5 1.925(3) . ?
Co4 N6 1.931(4) . ?
O4 C65 1.304(5) . ?
O2 C23 1.305(6) . ?
O3 C44 1.313(6) . ?
O6 C107 1.286(6) . ?
O5 C86 1.318(6) . ?
O1 C2 1.293(6) . ?
N1 C7 1.314(6) . ?
N1 C8 1.444(6) . ?
N2 C28 1.290(6) . ?
N2 C29 1.430(6) . ?
N4 C70 1.307(6) . ?
N4 C71 1.445(6) . ?
N6 C112 1.303(6) . ?
N6 C113 1.456(6) . ?
N5 C91 1.289(6) . ?
N5 C92 1.429(6) . ?
C34 C33 1.375(6) . ?
C34 C29 1.412(7) . ?
N3 C49 1.310(6) . ?
N3 C50 1.440(6) . ?
C22 C27 1.414(6) . ?
C22 C23 1.421(7) . ?
C22 C28 1.428(6) . ?
C13 C8 1.391(6) . ?
C13 C12 1.397(6) . ?
C23 C24 1.445(6) . ?
C8 C9 1.382(7) . ?
C65 C64 1.412(6) . ?
C65 C66 1.438(6) . ?
C64 C69 1.411(6) . ?
C64 C70 1.421(7) . ?
C12 C11 1.379(7) . ?
C27 C26 1.364(7) . ?
C66 C67 1.388(6) . ?
C66 C77 1.519(6) . ?
C72 C73 1.384(7) . ?
C72 C71 1.405(7) . ?
C29 C30 1.384(7) . ?
C33 C32 1.392(7) . ?
C92 C97 1.383(7) . ?
C92 C93 1.410(7) . ?
C94 C93 1.377(7) . ?
C94 C95 1.384(7) . ?
C7 C1 1.411(7) . ?
C55 C54 1.392(7) . ?
C55 C50 1.401(7) . ?
C9 C10 1.379(7) . ?
C118 C117 1.378(7) . ?
C118 C113 1.391(7) . ?
C54 C53 1.376(7) . ?
C107 C106 1.450(7) . ?
C107 C108 1.455(7) . ?
C30 C31 1.393(7) . ?
C77 C80 1.522(6) . ?
C77 C78 1.531(7) . ?
C77 C79 1.539(6) . ?
C24 C25 1.375(7) . ?
C24 C35 1.531(7) . ?
C112 C106 1.410(7) . ?
C117 C116 1.383(7) . ?
C44 C43 1.418(7) . ?
C44 C45 1.440(7) . ?
C49 C43 1.416(7) . ?
C50 C51 1.389(7) . ?
C51 C52 1.379(7) . ?
C26 C25 1.425(7) . ?
C26 C39 1.533(7) . ?
C45 C46 1.378(7) . ?
C45 C56 1.519(7) . ?
C1 C6 1.411(7) . ?
C1 C2 1.433(7) . ?
C113 C114 1.385(7) . ?
C11 C10 1.382(7) . ?
C69 C68 1.365(7) . ?
C114 C115 1.368(8) . ?
C68 C67 1.400(7) . ?
C68 C81 1.528(7) . ?
C36 C35 1.522(7) . ?
C97 C96 1.381(7) . ?
C35 C38 1.513(7) . ?
C35 C37 1.550(7) . ?
C106 C111 1.413(7) . ?
C71 C76 1.389(7) . ?
C73 C74 1.379(8) . ?
C56 C58 1.527(7) . ?
C56 C57 1.528(7) . ?
C56 C59 1.540(7) . ?
C32 C31 1.381(7) . ?
C43 C48 1.404(7) . ?
C6 C5 1.374(7) . ?
C95 C96 1.389(7) . ?
C53 C52 1.380(7) . ?
C3 C4 1.358(7) . ?
C3 C2 1.445(7) . ?
C3 C14 1.548(7) . ?
C14 C16 1.529(7) . ?
C14 C15 1.530(7) . ?
C14 C17 1.559(7) . ?
C76 C75 1.391(7) . ?
C46 C47 1.424(7) . ?
C115 C116 1.370(8) . ?
C5 C4 1.409(7) . ?
C5 C18 1.532(7) . ?
C48 C47 1.361(7) . ?
C91 C85 1.426(7) . ?
C90 C89 1.376(7) . ?
C90 C85 1.409(7) . ?
C85 C86 1.418(7) . ?
C39 C40 1.512(8) . ?
C39 C42 1.518(7) . ?
C39 C41 1.532(8) . ?
C86 C87 1.434(7) . ?
C88 C87 1.373(7) . ?
C88 C89 1.410(7) . ?
C47 C60 1.518(7) . ?
C98 C101 1.528(7) . ?
C98 C100 1.532(7) . ?
C98 C99 1.540(7) . ?
C98 C87 1.543(7) . ?
C18 C19 1.523(8) . ?
C18 C20 1.525(7) . ?
C18 C21 1.541(7) . ?
C75 C74 1.392(8) . ?
C89 C102 1.541(7) . ?
C111 C110 1.354(8) . ?
C108 C109 1.353(8) . ?
C108 C119 1.525(8) . ?
C81 C82 1.525(8) . ?
C81 C84 1.537(8) . ?
C81 C83 1.541(8) . ?
C60 C63 1.515(7) . ?
C60 C61 1.523(8) . ?
C60 C62 1.545(7) . ?
C110 C109 1.430(8) . ?
C110 C123 1.529(8) . ?
C119 C120 1.526(8) . ?
C119 C121 1.543(8) . ?
C119 C122 1.544(8) . ?
C102 C105 1.503(7) . ?
C102 C103 1.516(8) . ?
C102 C104 1.527(8) . ?
C123 C124 1.413(11) . ?
C123 C126 1.431(9) . ?
C123 C125 1.710(13) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 384 60 ' '
2 0.000 0.500 1.000 919 189 ' '
3 0.151 0.258 0.190 11 1 ' '
4 0.281 0.663 0.281 9 1 ' '
5 0.355 0.136 0.751 31 3 ' '
6 0.434 0.528 0.504 21 3 ' '
7 0.476 0.354 0.778 7 1 ' '
8 0.500 0.500 0.000 2 0 ' '
9 0.570 0.470 0.495 19 1 ' '
10 0.524 0.646 0.222 7 1 ' '
11 0.645 0.864 0.249 31 3 ' '
12 0.719 0.337 0.719 9 1 ' '
13 0.849 0.742 0.810 10 2 ' '
