# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_platon_sqd
_database_code_depnum_ccdc_archive 'CCDC 2007091'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C120 H144 Co4 N6 O6 Se6'
_chemical_formula_sum            'C30 H36 Co N1.50 O1.50 Se1.50'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'chloroform acetonitrile mixutre'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            black

_diffrn_ambient_temperature      100.00(10)
_chemical_formula_weight         618.97

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.0226(4)
_cell_length_b                   17.1096(4)
_cell_length_c                   23.7566(6)
_cell_angle_alpha                93.645(2)
_cell_angle_beta                 98.841(2)
_cell_angle_gamma                94.484(2)
_cell_volume                     6396.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    53008
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2532
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44770
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22498
_reflns_number_gt                15520
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22498
_refine_ls_number_parameters     1315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se4 Se 0.46953(3) 0.30985(3) 0.31045(2) 0.02521(13) Uani 1 1 d . . .
Se5 Se 0.30010(3) 0.15944(3) 0.24936(2) 0.02713(13) Uani 1 1 d . . .
Se6 Se 0.49282(3) 0.13543(3) 0.24020(2) 0.02621(13) Uani 1 1 d . . .
Se3 Se 0.53207(3) 0.30254(3) 0.18568(2) 0.02969(13) Uani 1 1 d . . .
Se1 Se 0.67286(3) 0.31556(3) 0.31173(2) 0.03000(13) Uani 1 1 d . . .
Se2 Se 0.68563(3) 0.46395(3) 0.23772(2) 0.03790(15) Uani 1 1 d . . .
Co3 Co 0.41105(4) 0.24374(4) 0.22231(3) 0.02502(16) Uani 1 1 d . . .
Co4 Co 0.38587(4) 0.05789(4) 0.27228(3) 0.02517(16) Uani 1 1 d . . .
Co2 Co 0.56767(4) 0.39184(4) 0.26624(3) 0.02787(17) Uani 1 1 d . . .
Co1 Co 0.78599(4) 0.38504(4) 0.28095(3) 0.03355(18) Uani 1 1 d . . .
O4 O 0.36089(19) 0.20840(19) 0.14608(14) 0.0304(8) Uani 1 1 d . . .
O5 O 0.47030(19) -0.01081(18) 0.29988(14) 0.0286(8) Uani 1 1 d . . .
O3 O 0.57841(19) 0.47166(18) 0.32780(14) 0.0309(8) Uani 1 1 d . . .
O2 O 0.8554(2) 0.3041(2) 0.30987(14) 0.0378(9) Uani 1 1 d . . .
O6 O 0.28912(19) -0.00617(18) 0.28802(14) 0.0296(8) Uani 1 1 d . . .
O1 O 0.8744(2) 0.4550(2) 0.26044(15) 0.0392(9) Uani 1 1 d . . .
N5 N 0.4092(2) 0.1047(2) 0.34786(16) 0.0259(9) Uani 1 1 d . . .
N4 N 0.3373(2) 0.3264(2) 0.21338(17) 0.0290(10) Uani 1 1 d . . .
N3 N 0.4890(2) 0.4560(2) 0.22789(17) 0.0298(10) Uani 1 1 d . . .
N6 N 0.3599(2) 0.0032(2) 0.19877(17) 0.0313(10) Uani 1 1 d . . .
N2 N 0.7759(3) 0.3246(2) 0.21072(18) 0.0331(10) Uani 1 1 d . . .
C95 C 0.3519(3) 0.1528(3) 0.3690(2) 0.0240(11) Uani 1 1 d . . .
N1 N 0.8073(3) 0.4468(2) 0.35163(19) 0.0363(11) Uani 1 1 d . . .
C81 C 0.4820(3) 0.0821(3) 0.3779(2) 0.0261(11) Uani 1 1 d . . .
C76 C 0.3748(3) 0.3701(3) 0.3121(2) 0.0277(11) Uani 1 1 d . . .
C77 C 0.3622(3) 0.4099(3) 0.3621(2) 0.0324(12) Uani 1 1 d . . .
H77 H 0.4032 0.4128 0.3946 0.039 Uiso 1 1 calc R . .
C75 C 0.3167(3) 0.3685(3) 0.2605(2) 0.0276(11) Uani 1 1 d . . .
C62 C 0.2495(3) 0.3852(3) 0.1336(2) 0.0364(13) Uani 1 1 d . . .
H62 H 0.2459 0.4316 0.1554 0.044 Uiso 1 1 calc R . .
C61 C 0.2970(3) 0.3268(3) 0.1586(2) 0.0331(12) Uani 1 1 d . . .
C85 C 0.5950(3) 0.0834(3) 0.4570(2) 0.0308(12) Uani 1 1 d . . .
C86 C 0.5258(3) 0.1154(3) 0.4311(2) 0.0288(12) Uani 1 1 d . . .
H86 H 0.5071 0.1596 0.4485 0.035 Uiso 1 1 calc R . .
C46 C 0.5199(3) 0.5215(3) 0.3179(2) 0.0314(12) Uani 1 1 d . . .
C19 C 0.6693(3) 0.3330(3) 0.4329(2) 0.0327(12) Uani 1 1 d . . .
H19 H 0.6228 0.2957 0.4252 0.039 Uiso 1 1 calc R . .
C41 C 0.4669(3) 0.5141(3) 0.2639(2) 0.0321(12) Uani 1 1 d . . .
C15 C 0.7754(3) 0.4198(3) 0.3995(2) 0.0343(13) Uani 1 1 d . . .
C120 C 0.4813(3) 0.0705(3) 0.1694(2) 0.0341(13) Uani 1 1 d . . .
C82 C 0.5133(3) 0.0173(3) 0.3491(2) 0.0282(11) Uani 1 1 d . . .
C55 C 0.4701(3) 0.4514(3) 0.1691(2) 0.0333(12) Uani 1 1 d . . .
C100 C 0.2946(3) 0.1845(3) 0.3284(2) 0.0269(11) Uani 1 1 d . . .
C56 C 0.4847(3) 0.3806(3) 0.1399(2) 0.0320(12) Uani 1 1 d . . .
C66 C 0.3095(3) 0.2583(3) 0.1231(2) 0.0343(12) Uani 1 1 d . . .
C102 C 0.2432(3) -0.0386(3) 0.2403(2) 0.0325(12) Uani 1 1 d . . .
C96 C 0.3433(3) 0.1647(3) 0.4267(2) 0.0295(12) Uani 1 1 d . . .
H96 H 0.3789 0.1422 0.4547 0.035 Uiso 1 1 calc R . .
C20 C 0.7060(3) 0.3623(3) 0.3890(2) 0.0313(12) Uani 1 1 d . . .
C103 C 0.1589(3) -0.0733(3) 0.2380(2) 0.0348(13) Uani 1 1 d . . .
C44 C 0.4424(3) 0.6285(3) 0.3443(2) 0.0362(13) Uani 1 1 d . . .
H44 H 0.4349 0.6694 0.3702 0.043 Uiso 1 1 calc R . .
C119 C 0.5375(3) 0.0809(3) 0.1323(2) 0.0445(15) Uani 1 1 d . . .
H119 H 0.5782 0.1237 0.1386 0.053 Uiso 1 1 calc R . .
C99 C 0.2327(3) 0.2303(3) 0.3441(2) 0.0312(12) Uani 1 1 d . . .
H99 H 0.1952 0.2514 0.3164 0.037 Uiso 1 1 calc R . .
C97 C 0.2817(3) 0.2101(3) 0.4418(2) 0.0343(13) Uani 1 1 d . . .
H97 H 0.2765 0.2182 0.4801 0.041 Uiso 1 1 calc R . .
C80 C 0.2408(3) 0.4033(3) 0.2639(2) 0.0310(12) Uani 1 1 d . . .
H80 H 0.1996 0.4014 0.2315 0.037 Uiso 1 1 calc R . .
C115 C 0.4175(3) 0.0061(3) 0.1606(2) 0.0345(13) Uani 1 1 d . . .
C21 C 0.8033(3) 0.2530(3) 0.2166(2) 0.0419(14) Uani 1 1 d . . .
C42 C 0.3980(3) 0.5599(3) 0.2529(2) 0.0330(12) Uani 1 1 d . . .
H42 H 0.3611 0.5511 0.2184 0.040 Uiso 1 1 calc R . .
C92 C 0.6416(3) 0.1127(3) 0.5168(2) 0.0365(13) Uani 1 1 d . . .
C60 C 0.4452(3) 0.5134(3) 0.1358(2) 0.0374(13) Uani 1 1 d . . .
H60 H 0.4371 0.5614 0.1538 0.045 Uiso 1 1 calc R . .
C35 C 0.7495(3) 0.3576(3) 0.1602(2) 0.0394(14) Uani 1 1 d . . .
C101 C 0.2822(3) -0.0383(3) 0.1896(2) 0.0357(13) Uani 1 1 d . . .
C26 C 0.8445(3) 0.2425(3) 0.2741(2) 0.0414(14) Uani 1 1 d . . .
C83 C 0.5885(3) -0.0154(3) 0.3757(2) 0.0321(12) Uani 1 1 d . . .
C57 C 0.4685(3) 0.3703(3) 0.0809(2) 0.0383(13) Uani 1 1 d . . .
H57 H 0.4755 0.3222 0.0625 0.046 Uiso 1 1 calc R . .
C45 C 0.5093(3) 0.5832(3) 0.3595(2) 0.0309(12) Uani 1 1 d . . .
C79 C 0.2267(3) 0.4398(3) 0.3141(2) 0.0364(13) Uani 1 1 d . . .
H79 H 0.1755 0.4613 0.3155 0.044 Uiso 1 1 calc R . .
C107 C 0.1152(3) -0.0699(3) 0.2904(2) 0.0377(13) Uani 1 1 d . . .
C78 C 0.2874(3) 0.4454(3) 0.3628(2) 0.0341(13) Uani 1 1 d . . .
H78 H 0.2780 0.4729 0.3960 0.041 Uiso 1 1 calc R . .
C84 C 0.6242(3) 0.0183(3) 0.4281(2) 0.0352(13) Uani 1 1 d . . .
H84 H 0.6717 -0.0031 0.4465 0.042 Uiso 1 1 calc R . .
C18 C 0.7023(3) 0.3598(3) 0.4887(2) 0.0391(13) Uani 1 1 d . . .
H18 H 0.6767 0.3417 0.5186 0.047 Uiso 1 1 calc R . .
C17 C 0.7738(3) 0.4139(3) 0.5004(2) 0.0410(14) Uani 1 1 d . . .
H17 H 0.7968 0.4303 0.5380 0.049 Uiso 1 1 calc R . .
C64 C 0.2187(3) 0.3058(3) 0.0464(2) 0.0453(15) Uani 1 1 d . . .
H64 H 0.1905 0.2992 0.0089 0.054 Uiso 1 1 calc R . .
C43 C 0.3847(3) 0.6171(3) 0.2923(2) 0.0348(13) Uani 1 1 d . . .
C65 C 0.2667(3) 0.2467(3) 0.0659(2) 0.0392(14) Uani 1 1 d . . .
C104 C 0.1207(3) -0.1096(3) 0.1857(3) 0.0451(15) Uani 1 1 d . . .
H104 H 0.0669 -0.1355 0.1835 0.054 Uiso 1 1 calc R . .
C116 C 0.4207(3) -0.0497(3) 0.1155(2) 0.0414(14) Uani 1 1 d . . .
H116 H 0.3839 -0.0953 0.1109 0.050 Uiso 1 1 calc R . .
C1 C 0.8567(3) 0.5148(3) 0.3495(2) 0.0376(14) Uani 1 1 d . . .
C109 C 0.1573(3) -0.1213(3) 0.3342(2) 0.0474(15) Uani 1 1 d . . .
H10A H 0.1453 -0.1756 0.3203 0.071 Uiso 1 1 calc R . .
H10B H 0.1358 -0.1128 0.3694 0.071 Uiso 1 1 calc R . .
H10C H 0.2175 -0.1079 0.3406 0.071 Uiso 1 1 calc R . .
C16 C 0.8105(3) 0.4430(3) 0.4563(2) 0.0388(13) Uani 1 1 d . . .
H16 H 0.8588 0.4782 0.4643 0.047 Uiso 1 1 calc R . .
C51 C 0.5715(3) 0.5974(3) 0.4156(2) 0.0377(13) Uani 1 1 d . . .
C25 C 0.8673(4) 0.1663(4) 0.2884(2) 0.0466(15) Uani 1 1 d . . .
C72 C 0.2435(4) 0.0994(3) 0.0591(2) 0.0506(16) Uani 1 1 d . . .
H72A H 0.2755 0.0998 0.0968 0.076 Uiso 1 1 calc R . .
H72B H 0.2513 0.0522 0.0371 0.076 Uiso 1 1 calc R . .
H72C H 0.1845 0.1011 0.0617 0.076 Uiso 1 1 calc R . .
C105 C 0.1574(3) -0.1100(3) 0.1353(2) 0.0417(14) Uani 1 1 d . . .
C22 C 0.7920(4) 0.1877(3) 0.1752(2) 0.0473(15) Uani 1 1 d . . .
H22 H 0.7655 0.1940 0.1383 0.057 Uiso 1 1 calc R . .
C71 C 0.2740(4) 0.1706(3) 0.0303(2) 0.0475(16) Uani 1 1 d . . .
C6 C 0.8750(3) 0.5801(3) 0.3900(2) 0.0409(14) Uani 1 1 d . . .
H6 H 0.8528 0.5793 0.4239 0.049 Uiso 1 1 calc R . .
C63 C 0.2089(3) 0.3758(3) 0.0789(2) 0.0395(13) Uani 1 1 d . . .
C98 C 0.2275(3) 0.2439(3) 0.4012(2) 0.0366(13) Uani 1 1 d . . .
H98 H 0.1875 0.2757 0.4125 0.044 Uiso 1 1 calc R . .
C91 C 0.7316(3) 0.1450(3) 0.5136(2) 0.0428(14) Uani 1 1 d . . .
H91A H 0.7609 0.1610 0.5514 0.064 Uiso 1 1 calc R . .
H91B H 0.7302 0.1894 0.4909 0.064 Uiso 1 1 calc R . .
H91C H 0.7605 0.1050 0.4965 0.064 Uiso 1 1 calc R . .
C36 C 0.7002(3) 0.4236(3) 0.1636(2) 0.0407(14) Uani 1 1 d . . .
C24 C 0.8567(4) 0.1070(4) 0.2447(3) 0.0546(17) Uani 1 1 d . . .
H24 H 0.8756 0.0584 0.2532 0.066 Uiso 1 1 calc R . .
C106 C 0.2360(3) -0.0737(3) 0.1377(2) 0.0420(14) Uani 1 1 d . . .
H106 H 0.2600 -0.0720 0.1045 0.050 Uiso 1 1 calc R . .
C3 C 0.9406(3) 0.5858(3) 0.2856(2) 0.0380(14) Uani 1 1 d . . .
C87 C 0.6242(3) -0.0823(3) 0.3433(3) 0.0435(15) Uani 1 1 d . . .
C94 C 0.6415(4) 0.0438(3) 0.5556(2) 0.0532(16) Uani 1 1 d . . .
H94A H 0.6752 0.0045 0.5424 0.080 Uiso 1 1 calc R . .
H94B H 0.5844 0.0212 0.5543 0.080 Uiso 1 1 calc R . .
H94C H 0.6649 0.0626 0.5941 0.080 Uiso 1 1 calc R . .
C110 C 0.0215(3) -0.0991(3) 0.2769(3) 0.0484(15) Uani 1 1 d . . .
H11A H 0.0157 -0.1541 0.2646 0.073 Uiso 1 1 calc R . .
H11B H -0.0061 -0.0704 0.2470 0.073 Uiso 1 1 calc R . .
H11C H -0.0043 -0.0913 0.3105 0.073 Uiso 1 1 calc R . .
C2 C 0.8900(3) 0.5162(3) 0.2966(2) 0.0378(13) Uani 1 1 d . . .
C47 C 0.3110(3) 0.6701(3) 0.2823(2) 0.0377(13) Uani 1 1 d . . .
C93 C 0.5956(3) 0.1774(3) 0.5443(2) 0.0456(15) Uani 1 1 d . . .
H93A H 0.6270 0.1956 0.5812 0.068 Uiso 1 1 calc R . .
H93B H 0.5398 0.1565 0.5486 0.068 Uiso 1 1 calc R . .
H93C H 0.5913 0.2205 0.5204 0.068 Uiso 1 1 calc R . .
C50 C 0.3478(3) 0.7560(3) 0.2820(2) 0.0439(14) Uani 1 1 d . . .
H50A H 0.3843 0.7715 0.3176 0.066 Uiso 1 1 calc R . .
H50B H 0.3024 0.7896 0.2771 0.066 Uiso 1 1 calc R . .
H50C H 0.3798 0.7606 0.2511 0.066 Uiso 1 1 calc R . .
C59 C 0.4328(4) 0.5040(3) 0.0781(2) 0.0478(15) Uani 1 1 d . . .
H59 H 0.4179 0.5463 0.0571 0.057 Uiso 1 1 calc R . .
C117 C 0.4761(4) -0.0390(4) 0.0783(2) 0.0505(16) Uani 1 1 d . . .
H117 H 0.4754 -0.0764 0.0480 0.061 Uiso 1 1 calc R . .
C118 C 0.5341(4) 0.0272(4) 0.0849(3) 0.0547(17) Uani 1 1 d . . .
H118 H 0.5699 0.0357 0.0581 0.066 Uiso 1 1 calc R . .
C88 C 0.6503(3) -0.0529(3) 0.2881(2) 0.0482(16) Uani 1 1 d . . .
H88A H 0.6761 -0.0936 0.2690 0.072 Uiso 1 1 calc R . .
H88B H 0.6901 -0.0073 0.2974 0.072 Uiso 1 1 calc R . .
H88C H 0.6010 -0.0396 0.2635 0.072 Uiso 1 1 calc R . .
C48 C 0.2552(3) 0.6475(3) 0.2245(2) 0.0460(15) Uani 1 1 d . . .
H48A H 0.2889 0.6518 0.1946 0.069 Uiso 1 1 calc R . .
H48B H 0.2108 0.6821 0.2190 0.069 Uiso 1 1 calc R . .
H48C H 0.2308 0.5943 0.2237 0.069 Uiso 1 1 calc R . .
C53 C 0.5737(4) 0.5222(3) 0.4481(2) 0.0484(15) Uani 1 1 d . . .
H53A H 0.5934 0.4810 0.4256 0.073 Uiso 1 1 calc R . .
H53B H 0.5177 0.5062 0.4552 0.073 Uiso 1 1 calc R . .
H53C H 0.6113 0.5325 0.4839 0.073 Uiso 1 1 calc R . .
C54 C 0.5443(3) 0.6623(3) 0.4556(2) 0.0456(15) Uani 1 1 d . . .
H54A H 0.5838 0.6694 0.4906 0.068 Uiso 1 1 calc R . .
H54B H 0.4886 0.6471 0.4636 0.068 Uiso 1 1 calc R . .
H54C H 0.5435 0.7107 0.4373 0.068 Uiso 1 1 calc R . .
C52 C 0.6585(3) 0.6225(3) 0.4030(2) 0.0447(15) Uani 1 1 d . . .
H52A H 0.6738 0.5850 0.3754 0.067 Uiso 1 1 calc R . .
H52B H 0.6990 0.6251 0.4375 0.067 Uiso 1 1 calc R . .
H52C H 0.6583 0.6733 0.3880 0.067 Uiso 1 1 calc R . .
C7 C 0.9717(3) 0.5894(3) 0.2281(2) 0.0418(14) Uani 1 1 d . . .
C10 C 1.0188(4) 0.6700(3) 0.2226(3) 0.0565(17) Uani 1 1 d . . .
H10D H 0.9807 0.7103 0.2247 0.085 Uiso 1 1 calc R . .
H10E H 1.0390 0.6697 0.1866 0.085 Uiso 1 1 calc R . .
H10F H 1.0660 0.6802 0.2531 0.085 Uiso 1 1 calc R . .
C108 C 0.1215(4) 0.0159(3) 0.3171(3) 0.0544(17) Uani 1 1 d . . .
H10G H 0.0885 0.0183 0.3475 0.082 Uiso 1 1 calc R . .
H10H H 0.1002 0.0495 0.2883 0.082 Uiso 1 1 calc R . .
H10I H 0.1797 0.0330 0.3318 0.082 Uiso 1 1 calc R . .
C5 C 0.9250(3) 0.6443(3) 0.3801(2) 0.0431(15) Uani 1 1 d . . .
C23 C 0.8186(4) 0.1166(4) 0.1877(3) 0.0527(17) Uani 1 1 d . . .
C89 C 0.5587(4) -0.1535(3) 0.3301(3) 0.0521(17) Uani 1 1 d . . .
H89A H 0.5423 -0.1699 0.3650 0.078 Uiso 1 1 calc R . .
H89B H 0.5829 -0.1958 0.3116 0.078 Uiso 1 1 calc R . .
H89C H 0.5098 -0.1396 0.3053 0.078 Uiso 1 1 calc R . .
C4 C 0.9568(3) 0.6458(3) 0.3278(2) 0.0454(15) Uani 1 1 d . . .
H4 H 0.9908 0.6901 0.3218 0.054 Uiso 1 1 calc R . .
C67 C 0.1513(4) 0.4367(4) 0.0524(3) 0.0496(16) Uani 1 1 d . . .
C73 C 0.3656(4) 0.1642(4) 0.0209(2) 0.0572(18) Uani 1 1 d . . .
H73A H 0.4016 0.1645 0.0571 0.086 Uiso 1 1 calc R . .
H73B H 0.3838 0.2080 0.0010 0.086 Uiso 1 1 calc R . .
H73C H 0.3691 0.1161 -0.0014 0.086 Uiso 1 1 calc R . .
C58 C 0.4419(4) 0.4315(4) 0.0491(3) 0.0522(16) Uani 1 1 d . . .
H58 H 0.4303 0.4249 0.0094 0.063 Uiso 1 1 calc R . .
C9 C 0.8964(4) 0.5767(4) 0.1786(3) 0.0586(17) Uani 1 1 d . . .
H9A H 0.8697 0.5243 0.1777 0.088 Uiso 1 1 calc R . .
H9B H 0.9165 0.5839 0.1430 0.088 Uiso 1 1 calc R . .
H9C H 0.8560 0.6140 0.1841 0.088 Uiso 1 1 calc R . .
C37 C 0.6714(4) 0.4609(4) 0.1161(3) 0.0537(16) Uani 1 1 d . . .
H37 H 0.6385 0.5030 0.1192 0.064 Uiso 1 1 calc R . .
C11 C 0.9462(4) 0.7164(4) 0.4236(3) 0.0521(17) Uani 1 1 d . . .
C49 C 0.2558(3) 0.6623(3) 0.3296(2) 0.0413(14) Uani 1 1 d . . .
H49A H 0.2337 0.6085 0.3295 0.062 Uiso 1 1 calc R . .
H49B H 0.2096 0.6949 0.3227 0.062 Uiso 1 1 calc R . .
H49C H 0.2895 0.6788 0.3660 0.062 Uiso 1 1 calc R . .
C32 C 0.8429(4) 0.1818(4) 0.3917(3) 0.0621(19) Uani 1 1 d . . .
H32A H 0.8632 0.1688 0.4298 0.093 Uiso 1 1 calc R . .
H32B H 0.7869 0.1565 0.3793 0.093 Uiso 1 1 calc R . .
H32C H 0.8414 0.2377 0.3912 0.093 Uiso 1 1 calc R . .
C40 C 0.7716(4) 0.3368(4) 0.1072(2) 0.0524(16) Uani 1 1 d . . .
H40 H 0.8068 0.2966 0.1037 0.063 Uiso 1 1 calc R . .
C111 C 0.1068(4) -0.1489(4) 0.0778(3) 0.0553(17) Uani 1 1 d . . .
C31 C 0.9027(4) 0.1533(4) 0.3511(3) 0.0532(17) Uani 1 1 d . . .
C8 C 1.0325(4) 0.5253(4) 0.2221(3) 0.0571(18) Uani 1 1 d . . .
H8A H 1.0814 0.5354 0.2513 0.086 Uiso 1 1 calc R . .
H8B H 1.0499 0.5255 0.1852 0.086 Uiso 1 1 calc R . .
H8C H 1.0041 0.4749 0.2261 0.086 Uiso 1 1 calc R . .
C38 C 0.6909(4) 0.4363(4) 0.0638(3) 0.067(2) Uani 1 1 d . . .
H38 H 0.6698 0.4609 0.0315 0.081 Uiso 1 1 calc R . .
C90 C 0.7044(4) -0.1090(4) 0.3801(3) 0.067(2) Uani 1 1 d . . .
H90A H 0.6903 -0.1252 0.4157 0.100 Uiso 1 1 calc R . .
H90B H 0.7478 -0.0659 0.3875 0.100 Uiso 1 1 calc R . .
H90C H 0.7247 -0.1521 0.3599 0.100 Uiso 1 1 calc R . .
C13 C 1.0416(4) 0.7321(4) 0.4401(3) 0.071(2) Uani 1 1 d . . .
H13A H 1.0668 0.7394 0.4065 0.107 Uiso 1 1 calc R . .
H13B H 1.0639 0.6882 0.4587 0.107 Uiso 1 1 calc R . .
H13C H 1.0546 0.7787 0.4657 0.107 Uiso 1 1 calc R . .
C69 C 0.1466(5) 0.4331(4) -0.0116(3) 0.094(3) Uani 1 1 d . . .
H69A H 0.1122 0.4726 -0.0269 0.142 Uiso 1 1 calc R . .
H69B H 0.1220 0.3821 -0.0279 0.142 Uiso 1 1 calc R . .
H69C H 0.2026 0.4421 -0.0208 0.142 Uiso 1 1 calc R . .
C74 C 0.2190(4) 0.1697(4) -0.0295(3) 0.074(2) Uani 1 1 d . . .
H74A H 0.2262 0.1228 -0.0520 0.111 Uiso 1 1 calc R . .
H74B H 0.2363 0.2150 -0.0481 0.111 Uiso 1 1 calc R . .
H74C H 0.1604 0.1707 -0.0253 0.111 Uiso 1 1 calc R . .
C33 C 0.9881(4) 0.1970(4) 0.3678(3) 0.073(2) Uani 1 1 d . . .
H33A H 1.0123 0.1846 0.4053 0.110 Uiso 1 1 calc R . .
H33B H 0.9827 0.2525 0.3678 0.110 Uiso 1 1 calc R . .
H33C H 1.0242 0.1820 0.3410 0.110 Uiso 1 1 calc R . .
C39 C 0.7414(5) 0.3756(4) 0.0590(3) 0.070(2) Uani 1 1 d . . .
H39 H 0.7555 0.3603 0.0237 0.084 Uiso 1 1 calc R . .
C68 C 0.1808(4) 0.5192(4) 0.0775(3) 0.0656(19) Uani 1 1 d . . .
H68A H 0.1796 0.5223 0.1179 0.098 Uiso 1 1 calc R . .
H68B H 0.1440 0.5553 0.0598 0.098 Uiso 1 1 calc R . .
H68C H 0.2376 0.5325 0.0709 0.098 Uiso 1 1 calc R . .
C27 C 0.8098(5) 0.0451(4) 0.1441(3) 0.064(2) Uani 1 1 d . . .
C12 C 0.9076(5) 0.7059(4) 0.4776(3) 0.091(3) Uani 1 1 d . . .
H12A H 0.9318 0.7469 0.5063 0.136 Uiso 1 1 calc R . .
H12B H 0.9193 0.6558 0.4914 0.136 Uiso 1 1 calc R . .
H12C H 0.8474 0.7085 0.4692 0.136 Uiso 1 1 calc R . .
C34 C 0.9110(4) 0.0647(4) 0.3591(3) 0.073(2) Uani 1 1 d . . .
H34A H 0.9494 0.0453 0.3353 0.109 Uiso 1 1 calc R . .
H34B H 0.8564 0.0359 0.3486 0.109 Uiso 1 1 calc R . .
H34C H 0.9325 0.0581 0.3984 0.109 Uiso 1 1 calc R . .
C28 C 0.7690(5) 0.0667(4) 0.0847(3) 0.076(2) Uani 1 1 d . . .
H28A H 0.7170 0.0896 0.0877 0.114 Uiso 1 1 calc R . .
H28B H 0.7576 0.0201 0.0590 0.114 Uiso 1 1 calc R . .
H28C H 0.8072 0.1037 0.0703 0.114 Uiso 1 1 calc R . .
C14 C 0.9123(5) 0.7871(4) 0.3953(4) 0.091(3) Uani 1 1 d . . .
H14A H 0.9257 0.8329 0.4216 0.136 Uiso 1 1 calc R . .
H14B H 0.8519 0.7780 0.3846 0.136 Uiso 1 1 calc R . .
H14C H 0.9378 0.7951 0.3619 0.136 Uiso 1 1 calc R . .
C70 C 0.0606(4) 0.4141(4) 0.0641(4) 0.087(3) Uani 1 1 d . . .
H70A H 0.0605 0.4166 0.1046 0.131 Uiso 1 1 calc R . .
H70B H 0.0420 0.3616 0.0479 0.131 Uiso 1 1 calc R . .
H70C H 0.0228 0.4500 0.0471 0.131 Uiso 1 1 calc R . .
C29 C 0.7566(6) -0.0233(4) 0.1633(3) 0.097(3) Uani 1 1 d . . .
H29A H 0.7885 -0.0444 0.1955 0.146 Uiso 1 1 calc R . .
H29B H 0.7422 -0.0636 0.1325 0.146 Uiso 1 1 calc R . .
H29C H 0.7056 -0.0049 0.1738 0.146 Uiso 1 1 calc R . .
C112 C 0.0676(5) -0.0865(5) 0.0456(3) 0.107(3) Uani 1 1 d . . .
H11D H 0.0448 -0.1072 0.0073 0.160 Uiso 1 1 calc R . .
H11E H 0.1097 -0.0437 0.0444 0.160 Uiso 1 1 calc R . .
H11F H 0.0228 -0.0680 0.0640 0.160 Uiso 1 1 calc R . .
C30 C 0.8974(6) 0.0204(5) 0.1387(3) 0.114(4) Uani 1 1 d . . .
H30A H 0.9312 0.0636 0.1273 0.172 Uiso 1 1 calc R . .
H30B H 0.8924 -0.0233 0.1106 0.172 Uiso 1 1 calc R . .
H30C H 0.9240 0.0052 0.1749 0.172 Uiso 1 1 calc R . .
C113 C 0.1642(5) -0.1900(6) 0.0439(4) 0.138(5) Uani 1 1 d . . .
H11G H 0.1381 -0.1976 0.0045 0.207 Uiso 1 1 calc R . .
H11H H 0.1739 -0.2401 0.0585 0.207 Uiso 1 1 calc R . .
H11I H 0.2172 -0.1586 0.0469 0.207 Uiso 1 1 calc R . .
C114 C 0.0374(7) -0.2086(7) 0.0872(4) 0.198(7) Uani 1 1 d . . .
H11J H -0.0016 -0.1833 0.1077 0.297 Uiso 1 1 calc R . .
H11K H 0.0616 -0.2490 0.1090 0.297 Uiso 1 1 calc R . .
H11L H 0.0078 -0.2315 0.0510 0.297 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se4 C76 1.905(5) . ?
Se4 Co3 2.3392(8) . ?
Se4 Co2 2.4276(8) . ?
Se5 C100 1.915(5) . ?
Se5 Co4 2.3382(8) . ?
Se5 Co3 2.3921(8) . ?
Se6 C120 1.933(5) . ?
Se6 Co4 2.3349(8) . ?
Se6 Co3 2.3748(8) . ?
Se3 C56 1.906(5) . ?
Se3 Co2 2.3408(8) . ?
Se3 Co3 2.4196(8) . ?
Se1 C20 1.933(5) . ?
Se1 Co1 2.3269(8) . ?
Se1 Co2 2.3821(8) . ?
Se2 C36 1.904(5) . ?
Se2 Co1 2.3393(9) . ?
Se2 Co2 2.3852(8) . ?
Co3 O4 1.905(3) . ?
Co3 N4 1.914(4) . ?
Co4 N5 1.889(4) . ?
Co4 N6 1.899(4) . ?
Co4 O6 1.926(3) . ?
Co4 O5 1.928(3) . ?
Co2 N3 1.902(4) . ?
Co2 O3 1.914(3) . ?
Co1 N2 1.885(4) . ?
Co1 N1 1.896(4) . ?
Co1 O1 1.923(3) . ?
Co1 O2 1.938(4) . ?
O4 C66 1.317(6) . ?
O5 C82 1.305(5) . ?
O3 C46 1.320(6) . ?
O2 C26 1.295(6) . ?
O6 C102 1.316(5) . ?
O1 C2 1.294(5) . ?
N5 C81 1.367(6) . ?
N5 C95 1.406(5) . ?
N4 C61 1.361(6) . ?
N4 C75 1.390(6) . ?
N3 C41 1.373(6) . ?
N3 C55 1.380(6) . ?
N6 C101 1.364(6) . ?
N6 C115 1.390(6) . ?
N2 C21 1.341(7) . ?
N2 C35 1.381(7) . ?
C95 C100 1.393(7) . ?
C95 C96 1.404(6) . ?
N1 C1 1.363(6) . ?
N1 C15 1.406(6) . ?
C81 C86 1.410(6) . ?
C81 C82 1.429(6) . ?
C76 C77 1.379(6) . ?
C76 C75 1.418(7) . ?
C77 C78 1.389(7) . ?
C75 C80 1.405(6) . ?
C62 C63 1.356(7) . ?
C62 C61 1.409(7) . ?
C61 C66 1.445(6) . ?
C85 C86 1.356(7) . ?
C85 C84 1.419(6) . ?
C85 C92 1.534(6) . ?
C46 C41 1.418(7) . ?
C46 C45 1.438(6) . ?
C19 C20 1.376(7) . ?
C19 C18 1.384(7) . ?
C41 C42 1.406(7) . ?
C15 C16 1.400(7) . ?
C15 C20 1.406(7) . ?
C120 C119 1.362(7) . ?
C120 C115 1.425(7) . ?
C82 C83 1.444(7) . ?
C55 C60 1.408(7) . ?
C55 C56 1.411(6) . ?
C100 C99 1.392(6) . ?
C56 C57 1.383(7) . ?
C66 C65 1.421(7) . ?
C102 C103 1.424(7) . ?
C102 C101 1.440(7) . ?
C96 C97 1.377(6) . ?
C103 C104 1.384(7) . ?
C103 C107 1.518(7) . ?
C44 C45 1.388(7) . ?
C44 C43 1.418(7) . ?
C119 C118 1.400(7) . ?
C99 C98 1.380(7) . ?
C97 C98 1.381(7) . ?
C80 C79 1.369(7) . ?
C115 C116 1.400(6) . ?
C21 C22 1.423(7) . ?
C21 C26 1.450(7) . ?
C42 C43 1.363(6) . ?
C92 C91 1.518(7) . ?
C92 C94 1.542(7) . ?
C92 C93 1.543(7) . ?
C60 C59 1.353(7) . ?
C35 C40 1.392(7) . ?
C35 C36 1.433(8) . ?
C101 C106 1.410(7) . ?
C26 C25 1.428(8) . ?
C83 C84 1.358(7) . ?
C83 C87 1.535(7) . ?
C57 C58 1.386(8) . ?
C45 C51 1.530(7) . ?
C79 C78 1.385(7) . ?
C107 C109 1.518(7) . ?
C107 C110 1.524(7) . ?
C107 C108 1.552(7) . ?
C18 C17 1.397(7) . ?
C17 C16 1.380(7) . ?
C64 C65 1.378(7) . ?
C64 C63 1.414(7) . ?
C43 C47 1.543(7) . ?
C65 C71 1.529(7) . ?
C104 C105 1.411(8) . ?
C116 C117 1.356(7) . ?
C1 C6 1.409(6) . ?
C1 C2 1.438(7) . ?
C51 C52 1.507(7) . ?
C51 C53 1.543(8) . ?
C51 C54 1.546(6) . ?
C25 C24 1.386(7) . ?
C25 C31 1.547(8) . ?
C72 C71 1.521(8) . ?
C105 C106 1.352(7) . ?
C105 C111 1.558(7) . ?
C22 C23 1.356(8) . ?
C71 C73 1.531(8) . ?
C71 C74 1.549(8) . ?
C6 C5 1.364(7) . ?
C63 C67 1.547(8) . ?
C36 C37 1.369(8) . ?
C24 C23 1.423(8) . ?
C3 C4 1.369(7) . ?
C3 C2 1.448(7) . ?
C3 C7 1.528(7) . ?
C87 C89 1.528(7) . ?
C87 C88 1.538(8) . ?
C87 C90 1.557(8) . ?
C47 C48 1.527(7) . ?
C47 C49 1.540(7) . ?
C47 C50 1.541(7) . ?
C59 C58 1.408(7) . ?
C117 C118 1.393(8) . ?
C7 C8 1.537(8) . ?
C7 C9 1.542(7) . ?
C7 C10 1.543(7) . ?
C5 C4 1.413(7) . ?
C5 C11 1.538(7) . ?
C23 C27 1.535(8) . ?
C67 C68 1.507(8) . ?
C67 C69 1.508(8) . ?
C67 C70 1.546(8) . ?
C37 C38 1.376(8) . ?
C11 C13 1.518(8) . ?
C11 C14 1.518(10) . ?
C11 C12 1.523(9) . ?
C32 C31 1.544(7) . ?
C40 C39 1.401(9) . ?
C111 C112 1.478(10) . ?
C111 C113 1.497(9) . ?
C111 C114 1.503(10) . ?
C31 C33 1.490(8) . ?
C31 C34 1.553(9) . ?
C38 C39 1.374(9) . ?
C27 C30 1.519(9) . ?
C27 C29 1.529(9) . ?
C27 C28 1.541(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C76 Se4 Co3 92.93(14) . . ?
C76 Se4 Co2 104.18(15) . . ?
Co3 Se4 Co2 91.55(3) . . ?
C100 Se5 Co4 91.26(14) . . ?
C100 Se5 Co3 108.69(14) . . ?
Co4 Se5 Co3 94.72(3) . . ?
C120 Se6 Co4 92.17(16) . . ?
C120 Se6 Co3 107.41(16) . . ?
Co4 Se6 Co3 95.27(3) . . ?
C56 Se3 Co2 92.33(15) . . ?
C56 Se3 Co3 103.08(15) . . ?
Co2 Se3 Co3 91.71(3) . . ?
C20 Se1 Co1 91.85(15) . . ?
C20 Se1 Co2 106.62(14) . . ?
Co1 Se1 Co2 95.05(3) . . ?
C36 Se2 Co1 91.24(18) . . ?
C36 Se2 Co2 109.36(16) . . ?
Co1 Se2 Co2 94.65(3) . . ?
O4 Co3 N4 85.09(15) . . ?
O4 Co3 Se4 169.65(11) . . ?
N4 Co3 Se4 86.33(12) . . ?
O4 Co3 Se6 96.81(10) . . ?
N4 Co3 Se6 173.71(13) . . ?
Se4 Co3 Se6 92.33(3) . . ?
O4 Co3 Se5 84.89(10) . . ?
N4 Co3 Se5 90.37(12) . . ?
Se4 Co3 Se5 100.96(3) . . ?
Se6 Co3 Se5 83.85(3) . . ?
O4 Co3 Se3 89.02(10) . . ?
N4 Co3 Se3 100.06(12) . . ?
Se4 Co3 Se3 86.79(3) . . ?
Se6 Co3 Se3 85.98(3) . . ?
Se5 Co3 Se3 167.44(3) . . ?
N5 Co4 N6 175.43(18) . . ?
N5 Co4 O6 92.29(15) . . ?
N6 Co4 O6 84.07(15) . . ?
N5 Co4 O5 84.02(14) . . ?
N6 Co4 O5 93.66(15) . . ?
O6 Co4 O5 96.78(14) . . ?
N5 Co4 Se6 94.58(12) . . ?
N6 Co4 Se6 89.26(13) . . ?
O6 Co4 Se6 171.97(10) . . ?
O5 Co4 Se6 88.09(10) . . ?
N5 Co4 Se5 87.70(12) . . ?
N6 Co4 Se5 95.04(13) . . ?
O6 Co4 Se5 90.19(10) . . ?
O5 Co4 Se5 169.37(9) . . ?
Se6 Co4 Se5 85.93(3) . . ?
N3 Co2 O3 84.40(15) . . ?
N3 Co2 Se3 86.43(12) . . ?
O3 Co2 Se3 170.13(10) . . ?
N3 Co2 Se1 176.48(12) . . ?
O3 Co2 Se1 95.72(10) . . ?
Se3 Co2 Se1 93.66(3) . . ?
N3 Co2 Se2 92.50(12) . . ?
O3 Co2 Se2 85.75(10) . . ?
Se3 Co2 Se2 98.29(3) . . ?
Se1 Co2 Se2 84.00(3) . . ?
N3 Co2 Se4 98.60(12) . . ?
O3 Co2 Se4 91.22(10) . . ?
Se3 Co2 Se4 86.57(3) . . ?
Se1 Co2 Se4 84.92(3) . . ?
Se2 Co2 Se4 168.16(4) . . ?
N2 Co1 N1 174.62(18) . . ?
N2 Co1 O1 91.23(16) . . ?
N1 Co1 O1 84.55(16) . . ?
N2 Co1 O2 84.02(16) . . ?
N1 Co1 O2 93.25(17) . . ?
O1 Co1 O2 98.17(15) . . ?
N2 Co1 Se1 95.02(13) . . ?
N1 Co1 Se1 89.46(13) . . ?
O1 Co1 Se1 172.18(10) . . ?
O2 Co1 Se1 87.17(10) . . ?
N2 Co1 Se2 88.69(13) . . ?
N1 Co1 Se2 94.58(14) . . ?
O1 Co1 Se2 89.20(11) . . ?
O2 Co1 Se2 169.72(10) . . ?
Se1 Co1 Se2 86.26(3) . . ?
C66 O4 Co3 111.7(3) . . ?
C82 O5 Co4 111.0(3) . . ?
C46 O3 Co2 111.0(3) . . ?
C26 O2 Co1 110.8(3) . . ?
C102 O6 Co4 110.8(3) . . ?
C2 O1 Co1 109.9(3) . . ?
C81 N5 C95 126.7(4) . . ?
C81 N5 Co4 112.5(3) . . ?
C95 N5 Co4 120.7(3) . . ?
C61 N4 C75 125.5(4) . . ?
C61 N4 Co3 112.1(3) . . ?
C75 N4 Co3 121.2(3) . . ?
C41 N3 C55 125.1(4) . . ?
C41 N3 Co2 112.5(3) . . ?
C55 N3 Co2 121.4(3) . . ?
C101 N6 C115 126.0(4) . . ?
C101 N6 Co4 112.9(3) . . ?
C115 N6 Co4 121.0(3) . . ?
C21 N2 C35 127.0(4) . . ?
C21 N2 Co1 112.7(4) . . ?
C35 N2 Co1 120.1(3) . . ?
C100 C95 C96 118.4(4) . . ?
C100 C95 N5 116.4(4) . . ?
C96 C95 N5 125.0(4) . . ?
C1 N1 C15 127.1(4) . . ?
C1 N1 Co1 112.6(3) . . ?
C15 N1 Co1 120.3(3) . . ?
N5 C81 C86 127.4(4) . . ?
N5 C81 C82 112.4(4) . . ?
C86 C81 C82 120.3(4) . . ?
C77 C76 C75 122.5(4) . . ?
C77 C76 Se4 120.9(4) . . ?
C75 C76 Se4 116.6(3) . . ?
C76 C77 C78 118.8(5) . . ?
N4 C75 C80 126.8(4) . . ?
N4 C75 C76 116.5(4) . . ?
C80 C75 C76 116.4(4) . . ?
C63 C62 C61 122.0(5) . . ?
N4 C61 C62 128.5(4) . . ?
N4 C61 C66 112.7(4) . . ?
C62 C61 C66 118.8(5) . . ?
C86 C85 C84 118.5(4) . . ?
C86 C85 C92 123.0(4) . . ?
C84 C85 C92 118.5(4) . . ?
C85 C86 C81 120.3(4) . . ?
O3 C46 C41 118.3(4) . . ?
O3 C46 C45 122.3(4) . . ?
C41 C46 C45 119.3(4) . . ?
C20 C19 C18 119.3(5) . . ?
N3 C41 C42 126.8(5) . . ?
N3 C41 C46 112.1(4) . . ?
C42 C41 C46 121.0(4) . . ?
C16 C15 N1 124.6(5) . . ?
C16 C15 C20 118.3(5) . . ?
N1 C15 C20 117.1(5) . . ?
C119 C120 C115 121.4(5) . . ?
C119 C120 Se6 121.2(4) . . ?
C115 C120 Se6 117.1(4) . . ?
O5 C82 C81 117.5(4) . . ?
O5 C82 C83 122.9(4) . . ?
C81 C82 C83 119.5(4) . . ?
N3 C55 C60 125.6(4) . . ?
N3 C55 C56 116.6(5) . . ?
C60 C55 C56 117.5(5) . . ?
C99 C100 C95 121.6(5) . . ?
C99 C100 Se5 120.4(4) . . ?
C95 C100 Se5 117.9(3) . . ?
C57 C56 C55 121.1(5) . . ?
C57 C56 Se3 122.2(4) . . ?
C55 C56 Se3 116.6(4) . . ?
O4 C66 C65 122.6(5) . . ?
O4 C66 C61 117.6(4) . . ?
C65 C66 C61 119.9(5) . . ?
O6 C102 C103 122.5(5) . . ?
O6 C102 C101 117.0(4) . . ?
C103 C102 C101 120.5(4) . . ?
C97 C96 C95 119.5(5) . . ?
C19 C20 C15 121.5(5) . . ?
C19 C20 Se1 120.4(4) . . ?
C15 C20 Se1 117.6(4) . . ?
C104 C103 C102 115.8(5) . . ?
C104 C103 C107 123.1(5) . . ?
C102 C103 C107 121.1(4) . . ?
C45 C44 C43 125.0(4) . . ?
C120 C119 C118 120.0(5) . . ?
C98 C99 C100 119.1(5) . . ?
C96 C97 C98 121.6(5) . . ?
C79 C80 C75 120.9(5) . . ?
N6 C115 C116 126.2(5) . . ?
N6 C115 C120 117.1(4) . . ?
C116 C115 C120 116.7(5) . . ?
N2 C21 C22 128.0(5) . . ?
N2 C21 C26 113.4(5) . . ?
C22 C21 C26 118.5(5) . . ?
C43 C42 C41 120.5(5) . . ?
C91 C92 C85 110.2(4) . . ?
C91 C92 C94 110.8(5) . . ?
C85 C92 C94 108.6(4) . . ?
C91 C92 C93 109.1(4) . . ?
C85 C92 C93 111.4(4) . . ?
C94 C92 C93 106.7(5) . . ?
C59 C60 C55 121.0(5) . . ?
N2 C35 C40 126.2(5) . . ?
N2 C35 C36 116.7(4) . . ?
C40 C35 C36 117.0(6) . . ?
N6 C101 C106 128.4(5) . . ?
N6 C101 C102 112.3(4) . . ?
C106 C101 C102 119.1(5) . . ?
O2 C26 C25 124.3(5) . . ?
O2 C26 C21 116.2(5) . . ?
C25 C26 C21 119.5(5) . . ?
C84 C83 C82 116.0(4) . . ?
C84 C83 C87 124.8(5) . . ?
C82 C83 C87 119.2(4) . . ?
C56 C57 C58 120.2(5) . . ?
C44 C45 C46 115.9(5) . . ?
C44 C45 C51 124.0(4) . . ?
C46 C45 C51 120.1(4) . . ?
C80 C79 C78 121.3(5) . . ?
C109 C107 C103 109.5(4) . . ?
C109 C107 C110 107.5(5) . . ?
C103 C107 C110 112.8(4) . . ?
C109 C107 C108 109.2(5) . . ?
C103 C107 C108 110.2(5) . . ?
C110 C107 C108 107.5(4) . . ?
C79 C78 C77 119.9(5) . . ?
C83 C84 C85 125.3(5) . . ?
C19 C18 C17 120.4(5) . . ?
C16 C17 C18 120.2(5) . . ?
C65 C64 C63 125.2(5) . . ?
C42 C43 C44 117.8(5) . . ?
C42 C43 C47 122.9(5) . . ?
C44 C43 C47 119.2(4) . . ?
C64 C65 C66 116.4(5) . . ?
C64 C65 C71 124.0(5) . . ?
C66 C65 C71 119.6(5) . . ?
C103 C104 C105 124.7(5) . . ?
C117 C116 C115 121.6(5) . . ?
N1 C1 C6 128.8(5) . . ?
N1 C1 C2 111.4(4) . . ?
C6 C1 C2 119.8(5) . . ?
C17 C16 C15 120.3(5) . . ?
C52 C51 C45 109.3(4) . . ?
C52 C51 C53 110.2(5) . . ?
C45 C51 C53 110.4(4) . . ?
C52 C51 C54 108.8(4) . . ?
C45 C51 C54 111.2(4) . . ?
C53 C51 C54 106.8(5) . . ?
C24 C25 C26 117.7(6) . . ?
C24 C25 C31 122.8(5) . . ?
C26 C25 C31 119.4(5) . . ?
C106 C105 C104 118.7(5) . . ?
C106 C105 C111 120.7(5) . . ?
C104 C105 C111 120.6(5) . . ?
C23 C22 C21 122.1(6) . . ?
C72 C71 C65 110.9(5) . . ?
C72 C71 C73 109.7(5) . . ?
C65 C71 C73 110.6(5) . . ?
C72 C71 C74 108.1(5) . . ?
C65 C71 C74 110.3(5) . . ?
C73 C71 C74 107.2(5) . . ?
C5 C6 C1 120.7(5) . . ?
C62 C63 C64 117.4(5) . . ?
C62 C63 C67 122.4(5) . . ?
C64 C63 C67 120.1(5) . . ?
C99 C98 C97 119.8(5) . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 Se2 120.9(5) . . ?
C35 C36 Se2 117.5(4) . . ?
C25 C24 C23 123.5(6) . . ?
C105 C106 C101 121.1(5) . . ?
C4 C3 C2 117.3(5) . . ?
C4 C3 C7 123.6(5) . . ?
C2 C3 C7 119.2(4) . . ?
C89 C87 C83 110.4(4) . . ?
C89 C87 C88 111.0(5) . . ?
C83 C87 C88 109.3(4) . . ?
C89 C87 C90 107.7(5) . . ?
C83 C87 C90 110.4(5) . . ?
C88 C87 C90 107.9(5) . . ?
O1 C2 C1 119.1(5) . . ?
O1 C2 C3 121.9(5) . . ?
C1 C2 C3 119.0(4) . . ?
C48 C47 C49 108.6(4) . . ?
C48 C47 C50 107.7(5) . . ?
C49 C47 C50 110.3(4) . . ?
C48 C47 C43 111.2(4) . . ?
C49 C47 C43 109.9(4) . . ?
C50 C47 C43 109.1(4) . . ?
C60 C59 C58 121.4(5) . . ?
C116 C117 C118 120.9(5) . . ?
C117 C118 C119 119.0(5) . . ?
C3 C7 C8 109.2(5) . . ?
C3 C7 C9 110.6(4) . . ?
C8 C7 C9 109.5(5) . . ?
C3 C7 C10 111.7(4) . . ?
C8 C7 C10 108.7(5) . . ?
C9 C7 C10 107.1(5) . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 C11 121.9(5) . . ?
C4 C5 C11 118.8(5) . . ?
C22 C23 C24 118.4(5) . . ?
C22 C23 C27 124.0(6) . . ?
C24 C23 C27 117.6(6) . . ?
C3 C4 C5 123.9(5) . . ?
C68 C67 C69 109.7(6) . . ?
C68 C67 C70 109.8(5) . . ?
C69 C67 C70 106.7(6) . . ?
C68 C67 C63 111.9(5) . . ?
C69 C67 C63 111.0(5) . . ?
C70 C67 C63 107.5(5) . . ?
C57 C58 C59 118.6(5) . . ?
C36 C37 C38 120.1(6) . . ?
C13 C11 C14 108.5(6) . . ?
C13 C11 C12 108.5(6) . . ?
C14 C11 C12 109.0(6) . . ?
C13 C11 C5 109.8(5) . . ?
C14 C11 C5 108.2(5) . . ?
C12 C11 C5 112.7(5) . . ?
C35 C40 C39 120.7(6) . . ?
C112 C111 C113 110.5(7) . . ?
C112 C111 C114 108.2(7) . . ?
C113 C111 C114 107.7(7) . . ?
C112 C111 C105 108.0(5) . . ?
C113 C111 C105 110.7(5) . . ?
C114 C111 C105 111.7(5) . . ?
C33 C31 C32 109.4(5) . . ?
C33 C31 C25 109.7(6) . . ?
C32 C31 C25 110.8(5) . . ?
C33 C31 C34 108.7(5) . . ?
C32 C31 C34 107.2(6) . . ?
C25 C31 C34 111.1(5) . . ?
C39 C38 C37 120.5(7) . . ?
C38 C39 C40 120.2(6) . . ?
C30 C27 C29 109.4(7) . . ?
C30 C27 C23 109.2(6) . . ?
C29 C27 C23 110.4(5) . . ?
C30 C27 C28 107.4(6) . . ?
C29 C27 C28 110.0(6) . . ?
C23 C27 C28 110.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.103

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 201 18 ' '
2 0.000 0.500 0.500 568 79 ' '
3 0.056 0.624 0.059 28 2 ' '
4 0.405 0.256 0.856 394 46 ' '
5 0.595 0.744 0.144 393 45 ' '
6 0.328 0.870 0.677 15 1 ' '
7 0.671 0.129 0.323 15 1 ' '
8 0.943 0.376 -0.059 28 3 ' '
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT213_platon_sqd          
;
PROBLEM: Atom C114 has ADP max/min Ratio ..... 5.0 prolat 
RESPONSE: Due to tert-butyl carbon disorderness.
;
_vrf_PLAT220_platon_sqd          
;
PROBLEM: NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range 8.1 Ratio
RESPONSE: Due to large disorderness in the tert-butyl moiety.
;
_vrf_PLAT242_platon_sqd          
;
PROBLEM: Low \"i?1/2MainMol\"i?1/2 Ueq as Compared to Neighbors of C111 Check
RESPONSE: Due to disorderness of carbon in the tert-butyl moiety.
;
_vrf_PLAT910_platon_sqd          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note
RESPONSE: Since the unit cell is large and Mo radiation was used, 
several reflections were covered by the beam stop.
;
_vrf_PLAT990_platon_sqd          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: Squeeze was done in order to remove disordered solvent molecules.
;
# end Validation Reply Form_shelxl_version_number 97
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_platon_sqd_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2007097'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C126 H150 Co4 N6 O6 Se6'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'dichloromethane acetonitrile mixture'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown

_diffrn_ambient_temperature      104(6)
_chemical_formula_weight         2554.00

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_chemical_absolute_configuration ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1932(6)
_cell_length_b                   19.1994(6)
_cell_length_c                   21.9119(7)
_cell_angle_alpha                98.522(2)
_cell_angle_beta                 101.989(3)
_cell_angle_gamma                110.296(3)
_cell_volume                     6442.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    104(6)
_cell_measurement_reflns_used    53955
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45572
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             22655
_reflns_number_gt                15956
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22655
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 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_
_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) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.793
_refine_diff_density_min         -2.607
_refine_diff_density_rms         0.120

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT213_platon_sqd          
;
PROBLEM: Atom C124 has ADP max/min Ratio ..... 8.2 prolat 
RESPONSE: Due to tert-butyl carbon disorderness.
;
_vrf_PLAT097_platon_sqd          
;
PROBLEM: Large Reported Max. (Positive) Residual Density 4.79 eA-3
RESPONSE: The alert was mainly due to there is q peak that not
assigned to any element. However, when observed closely the electron
density appears to be around selenium molecules and also near to the metal centres.
Thus,such residual density is likely not from unaccounted atom types.
;
_vrf_PLAT220_platon_sqd          
;
PROBLEM: NonSolvent Resd 1 C Ueq(max) / Ueq(min) Range 10.0 Ratio
RESPONSE: Due to large disorderness in the tert-butyl moiety.
;
_vrf_PLAT232_platon_sqd          
;
PROBLEM: Hirshfeld Test Diff (M-X) Se5 --Co3 . 51.5 s.u.
RESPONSE: The alerts below commonly arises around the heaviest atoms(here Co, Se) due to imperfect absorption correction arising from weak data.
;
_vrf_PLAT242_platon_sqd          
;
PROBLEM: Low \"i?1/2MainMol\"i?1/2 Ueq as Compared to Neighbors of C123 Check
RESPONSE: Due to disorderness of C123 in the tert-butyl moiety.
;
_vrf_PLAT910_platon_sqd          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
RESPONSE:The unit cell is large enough and Mo radiation was used, 
various reflections were covered by the beam stop.
;
_vrf_PLAT990_platon_sqd          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ... ! Note
RESPONSE: Squeeze was performed in order to remove disordered solvent molecules.
;
# end Validation Reply Form_shelxl_version_number 97
