#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001580.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_7001580
loop_
_publ_author_name
'Mijanuddin, Md.'
'Jana, Atish D.'
'Ray, Ambarish'
'Drew, Michael G. B.'
'Das, Kalyan K.'
'Pramanik, Anup'
'Ali, Mahammad'
_publ_section_title
;
 Geometrical isomers of [TEAH][Co(LSe)2]·xH2O: synthesis,
 structural, spectroscopic and computational studies
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5164
_journal_page_last               5170
_journal_paper_doi               10.1039/b901040h
_journal_year                    2009
_chemical_formula_sum            'C62 H98 Co N O5 Se2'
_chemical_formula_weight         1154.26
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                90.238(14)
_cell_angle_beta                 98.366(15)
_cell_angle_gamma                106.126(13)
_cell_formula_units_Z            2
_cell_length_a                   12.4294(17)
_cell_length_b                   13.837(2)
_cell_length_c                   19.810(4)
_cell_measurement_reflns_used    19210
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.68
_cell_volume                     3234.6(10)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.2506
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19210
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.318
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         15144
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

_refine_ls_weighting_details

w=1/[σ²(Fo²)+(0.1058P)²+0.0000P] where P=(Fo²+2Fc²)/3

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                5761
_reflns_number_total             15144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901040h.txt
_cod_data_source_block           1
_cod_original_cell_volume        3234.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001580
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
Co1 Co 0.06072(10) -0.10355(9) -0.24946(6) 0.0253(3) Uani 1 1 d . . .
O11 O -0.0638(5) -0.2206(4) -0.2707(3) 0.0305(14) Uani 1 1 d . . .
C12 C -0.1233(7) -0.2591(6) -0.2237(4) 0.028(2) Uani 1 1 d . . .
C13 C -0.2092(7) -0.3558(6) -0.2371(4) 0.031(2) Uani 1 1 d . . .
C14 C -0.1736(6) -0.2523(6) -0.1088(4) 0.0219(18) Uani 1 1 d U . .
H14 H -0.1617 -0.2168 -0.0671 0.026 Uiso 1 1 calc R . .
C15 C -0.2524(6) -0.3465(6) -0.1190(4) 0.0203(18) Uani 1 1 d . . .
C16 C -0.2691(7) -0.3937(6) -0.1837(4) 0.029(2) Uani 1 1 d . . .
H16 H -0.3244 -0.4553 -0.1919 0.035 Uiso 1 1 calc R . .
C17 C -0.1133(6) -0.2111(5) -0.1591(4) 0.0222(18) Uani 1 1 d . . .
C151 C -0.3207(7) -0.4009(6) -0.0649(4) 0.029(2) Uani 1 1 d . . .
C152 C -0.2887(8) -0.3408(7) 0.0039(4) 0.039(2) Uani 1 1 d . . .
H15A H -0.2079 -0.3225 0.0172 0.047 Uiso 1 1 calc R . .
H15B H -0.3246 -0.3813 0.0380 0.047 Uiso 1 1 calc R . .
H15C H -0.3134 -0.2810 -0.0004 0.047 Uiso 1 1 calc R . .
C153 C -0.4487(7) -0.4186(7) -0.0885(5) 0.041(2) Uani 1 1 d . . .
H15D H -0.4658 -0.3550 -0.0903 0.050 Uiso 1 1 calc R . .
H15E H -0.4903 -0.4599 -0.0568 0.050 Uiso 1 1 calc R . .
H15F H -0.4696 -0.4518 -0.1330 0.050 Uiso 1 1 calc R . .
C154 C -0.2963(8) -0.5024(6) -0.0520(5) 0.041(2) Uani 1 1 d . . .
H15G H -0.3144 -0.5422 -0.0940 0.050 Uiso 1 1 calc R . .
H15H H -0.3417 -0.5373 -0.0195 0.050 Uiso 1 1 calc R . .
H15I H -0.2176 -0.4913 -0.0342 0.050 Uiso 1 1 calc R . .
C171 C -0.2272(9) -0.4142(8) -0.3065(5) 0.048(3) Uani 1 1 d . . .
C172 C -0.1183(9) -0.4406(8) -0.3160(5) 0.058(3) Uani 1 1 d . . .
H17A H -0.1291 -0.4758 -0.3594 0.069 Uiso 1 1 calc R . .
H17B H -0.1003 -0.4826 -0.2801 0.069 Uiso 1 1 calc R . .
H17C H -0.0572 -0.3798 -0.3143 0.069 Uiso 1 1 calc R . .
C173 C -0.3229(10) -0.5136(8) -0.3101(5) 0.077(4) Uani 1 1 d . . .
H17D H -0.3473 -0.5379 -0.3569 0.093 Uiso 1 1 calc R . .
H17E H -0.3856 -0.5021 -0.2914 0.093 Uiso 1 1 calc R . .
H17F H -0.2954 -0.5628 -0.2844 0.093 Uiso 1 1 calc R . .
C174 C -0.2583(9) -0.3537(8) -0.3648(5) 0.061(3) Uani 1 1 d . . .
H17G H -0.1980 -0.2930 -0.3657 0.073 Uiso 1 1 calc R . .
H17H H -0.3265 -0.3369 -0.3592 0.073 Uiso 1 1 calc R . .
H17I H -0.2703 -0.3924 -0.4069 0.073 Uiso 1 1 calc R . .
O21 O -0.0290(5) -0.0192(4) -0.2846(3) 0.0316(15) Uani 1 1 d . . .
C22 C -0.0548(7) 0.0200(5) -0.1727(4) 0.0236(19) Uani 1 1 d . . .
C23 C -0.0579(7) 0.0400(6) -0.2411(4) 0.027(2) Uani 1 1 d . . .
C24 C -0.0958(7) 0.1226(6) -0.2646(5) 0.032(2) Uani 1 1 d . . .
C241 C -0.1007(9) 0.1512(7) -0.3403(5) 0.042(3) Uani 1 1 d . . .
C242 C -0.1849(9) 0.0634(8) -0.3855(5) 0.061(3) Uani 1 1 d . . .
H24A H -0.1889 0.0808 -0.4325 0.074 Uiso 1 1 calc R . .
H24B H -0.2586 0.0510 -0.3721 0.074 Uiso 1 1 calc R . .
H24C H -0.1596 0.0040 -0.3800 0.074 Uiso 1 1 calc R . .
C243 C -0.1303(9) 0.2558(7) -0.3515(5) 0.048(3) Uani 1 1 d U . .
H24D H -0.0662 0.3101 -0.3321 0.058 Uiso 1 1 calc R . .
H24E H -0.1942 0.2558 -0.3295 0.058 Uiso 1 1 calc R . .
H24F H -0.1482 0.2643 -0.3995 0.058 Uiso 1 1 calc R . .
C244 C 0.0147(8) 0.1686(7) -0.3634(5) 0.043(3) Uani 1 1 d . . .
H24G H 0.0365 0.1072 -0.3609 0.051 Uiso 1 1 calc R . .
H24H H 0.0699 0.2200 -0.3342 0.051 Uiso 1 1 calc R . .
H24I H 0.0103 0.1896 -0.4096 0.051 Uiso 1 1 calc R . .
C25 C -0.1191(7) 0.1833(6) -0.2155(5) 0.034(2) Uani 1 1 d . . .
H25 H -0.1388 0.2407 -0.2302 0.041 Uiso 1 1 calc R . .
C26 C -0.1152(7) 0.1646(6) -0.1457(4) 0.028(2) Uani 1 1 d . . .
C27 C -0.0804(6) 0.0807(6) -0.1257(4) 0.0232(19) Uani 1 1 d . . .
H27 H -0.0742 0.0653 -0.0799 0.028 Uiso 1 1 calc R . .
C261 C -0.1408(8) 0.2385(7) -0.0960(5) 0.039(2) Uani 1 1 d . . .
C262 C -0.1205(10) 0.2094(8) -0.0215(5) 0.057(3) Uani 1 1 d . . .
H26A H -0.1724 0.1452 -0.0158 0.069 Uiso 1 1 calc R . .
H26B H -0.1323 0.2594 0.0081 0.069 Uiso 1 1 calc R . .
H26C H -0.0441 0.2054 -0.0102 0.069 Uiso 1 1 calc R . .
C263 C -0.0634(9) 0.3444(7) -0.1008(6) 0.065(3) Uani 1 1 d . . .
H26D H 0.0126 0.3411 -0.1015 0.078 Uiso 1 1 calc R . .
H26E H -0.0647 0.3855 -0.0619 0.078 Uiso 1 1 calc R . .
H26F H -0.0893 0.3731 -0.1418 0.078 Uiso 1 1 calc R . .
C264 C -0.2651(8) 0.2426(8) -0.1139(5) 0.061(3) Uani 1 1 d . . .
H26G H -0.2745 0.2736 -0.1567 0.073 Uiso 1 1 calc R . .
H26H H -0.2826 0.2811 -0.0787 0.073 Uiso 1 1 calc R . .
H26I H -0.3152 0.1754 -0.1173 0.073 Uiso 1 1 calc R . .
Se2 Se 0.10684(8) -0.12022(6) -0.35751(4) 0.0302(3) Uani 1 1 d . . .
Se1 Se 0.00930(7) -0.08783(6) -0.14221(4) 0.0221(2) Uani 1 1 d . . .
C42 C 0.1695(7) -0.2293(7) -0.3294(4) 0.034(2) Uani 1 1 d . . .
C47 C 0.1898(7) -0.2916(6) -0.3803(4) 0.033(2) Uani 1 1 d . . .
H47 H 0.1867 -0.2735 -0.4256 0.040 Uiso 1 1 calc R . .
C461 C 0.2353(10) -0.4522(8) -0.4137(5) 0.052(3) Uani 1 1 d . . .
C462 C 0.1574(15) -0.5537(9) -0.4090(7) 0.134(8) Uani 1 1 d . . .
H46A H 0.0839 -0.5479 -0.4038 0.161 Uiso 1 1 calc R . .
H46B H 0.1863 -0.5856 -0.3703 0.161 Uiso 1 1 calc R . .
H46C H 0.1517 -0.5936 -0.4499 0.161 Uiso 1 1 calc R . .
C463 C 0.3567(12) -0.4565(12) -0.3990(7) 0.112(6) Uani 1 1 d . . .
H46D H 0.3665 -0.5085 -0.4278 0.134 Uiso 1 1 calc R . .
H46E H 0.3742 -0.4709 -0.3520 0.134 Uiso 1 1 calc R . .
H46F H 0.4066 -0.3928 -0.4080 0.134 Uiso 1 1 calc R . .
C464 C 0.2186(13) -0.4204(9) -0.4861(6) 0.089(5) Uani 1 1 d . . .
H46G H 0.1411 -0.4204 -0.4992 0.107 Uiso 1 1 calc R . .
H46H H 0.2365 -0.4667 -0.5159 0.107 Uiso 1 1 calc R . .
H46I H 0.2675 -0.3540 -0.4894 0.107 Uiso 1 1 calc R . .
C45 C 0.2203(8) -0.4010(6) -0.2923(4) 0.035(2) Uani 1 1 d . . .
H45 H 0.2408 -0.4588 -0.2794 0.042 Uiso 1 1 calc R . .
C44 C 0.2146(8) -0.3808(7) -0.3607(5) 0.040(2) Uani 1 1 d . . .
C43 C 0.1982(6) -0.3434(6) -0.2402(4) 0.0216(18) Uani 1 1 d . . .
C434 C 0.2208(8) -0.4845(6) -0.1599(4) 0.040(2) Uani 1 1 d . . .
H43A H 0.1547 -0.5360 -0.1802 0.048 Uiso 1 1 calc R . .
H43B H 0.2387 -0.4967 -0.1125 0.048 Uiso 1 1 calc R . .
H43C H 0.2835 -0.4853 -0.1829 0.048 Uiso 1 1 calc R . .
C431 C 0.1970(7) -0.3776(6) -0.1667(4) 0.028(2) Uani 1 1 d . . .
C432 C 0.0803(8) -0.3873(7) -0.1462(4) 0.042(2) Uani 1 1 d . . .
H43D H 0.0637 -0.3236 -0.1501 0.050 Uiso 1 1 calc R . .
H43E H 0.0804 -0.4072 -0.0998 0.050 Uiso 1 1 calc R . .
H43F H 0.0236 -0.4370 -0.1758 0.050 Uiso 1 1 calc R . .
C433 C 0.2885(8) -0.3011(7) -0.1168(4) 0.048(3) Uani 1 1 d . . .
H43G H 0.3618 -0.2956 -0.1290 0.057 Uiso 1 1 calc R . .
H43H H 0.2866 -0.3237 -0.0711 0.057 Uiso 1 1 calc R . .
H43I H 0.2739 -0.2365 -0.1191 0.057 Uiso 1 1 calc R . .
C421 C 0.1725(7) -0.2524(6) -0.2613(4) 0.028(2) Uani 1 1 d . . .
O41 O 0.1537(5) -0.1893(4) -0.2152(3) 0.0294(14) Uani 1 1 d . . .
O31 O 0.1876(4) 0.0140(4) -0.2289(3) 0.0253(13) Uani 1 1 d . . .
C33 C 0.2437(7) 0.0574(6) -0.2793(4) 0.026(2) Uani 1 1 d . . .
C32 C 0.2286(7) 0.0018(5) -0.3420(4) 0.0248(19) Uani 1 1 d . . .
C34 C 0.3180(7) 0.1549(6) -0.2708(4) 0.031(2) Uani 1 1 d . . .
C37 C 0.2849(8) 0.0444(6) -0.3955(4) 0.033(2) Uani 1 1 d . . .
H37 H 0.2720 0.0075 -0.4367 0.039 Uiso 1 1 calc R . .
C35 C 0.3740(7) 0.1935(6) -0.3252(4) 0.032(2) Uani 1 1 d . . .
H35 H 0.4237 0.2580 -0.3196 0.039 Uiso 1 1 calc R . .
C36 C 0.3594(8) 0.1399(6) -0.3884(4) 0.034(2) Uani 1 1 d . A .
C341 C 0.3350(7) 0.2197(6) -0.2049(4) 0.032(2) Uani 1 1 d . . .
C342 C 0.2217(8) 0.2406(6) -0.1957(5) 0.042(2) Uani 1 1 d . . .
H34A H 0.1969 0.2751 -0.2342 0.051 Uiso 1 1 calc R . .
H34B H 0.2325 0.2817 -0.1547 0.051 Uiso 1 1 calc R . .
H34C H 0.1654 0.1780 -0.1924 0.051 Uiso 1 1 calc R . .
C343 C 0.4223(9) 0.3243(7) -0.2066(5) 0.058(3) Uani 1 1 d . . .
H34D H 0.3992 0.3584 -0.2458 0.070 Uiso 1 1 calc R . .
H34E H 0.4955 0.3154 -0.2092 0.070 Uiso 1 1 calc R . .
H34F H 0.4262 0.3636 -0.1658 0.070 Uiso 1 1 calc R . .
C344 C 0.3757(8) 0.1686(7) -0.1419(4) 0.050(3) Uani 1 1 d . . .
H34G H 0.3888 0.2127 -0.1022 0.060 Uiso 1 1 calc R . .
H34H H 0.4449 0.1538 -0.1477 0.060 Uiso 1 1 calc R . .
H34I H 0.3191 0.1072 -0.1363 0.060 Uiso 1 1 calc R . .
C361 C 0.4196(7) 0.1888(6) -0.4470(4) 0.039(2) Uani 1 1 d D . .
C36A C 0.4742(17) 0.1152(13) -0.4803(10) 0.062(6) Uiso 0.50 1 d PD A 1
H36A H 0.4946 0.1398 -0.5233 0.074 Uiso 0.50 1 calc PR A 1
H36B H 0.4208 0.0496 -0.4876 0.074 Uiso 0.50 1 calc PR A 1
H36C H 0.5408 0.1110 -0.4505 0.074 Uiso 0.50 1 calc PR A 1
C36B C 0.5035(15) 0.2917(11) -0.4293(9) 0.055(6) Uiso 0.50 1 d PD A 1
H36D H 0.5684 0.2846 -0.3991 0.066 Uiso 0.50 1 calc PR A 1
H36E H 0.4682 0.3339 -0.4072 0.066 Uiso 0.50 1 calc PR A 1
H36F H 0.5269 0.3217 -0.4703 0.066 Uiso 0.50 1 calc PR A 1
C36C C 0.3214(13) 0.2029(14) -0.5042(9) 0.059(6) Uiso 0.50 1 d PD A 1
H36G H 0.2803 0.2431 -0.4854 0.071 Uiso 0.50 1 calc PR A 1
H36H H 0.2707 0.1381 -0.5197 0.071 Uiso 0.50 1 calc PR A 1
H36I H 0.3540 0.2359 -0.5420 0.071 Uiso 0.50 1 calc PR A 1
C36D C 0.4056(17) 0.2948(11) -0.4552(9) 0.054(6) Uiso 0.50 1 d PD A 2
H36J H 0.4347 0.3335 -0.4129 0.065 Uiso 0.50 1 calc PR A 2
H36K H 0.3267 0.2904 -0.4675 0.065 Uiso 0.50 1 calc PR A 2
H36L H 0.4464 0.3269 -0.4904 0.065 Uiso 0.50 1 calc PR A 2
C36E C 0.5513(13) 0.2008(15) -0.4230(10) 0.063(6) Uiso 0.50 1 d PD A 2
H36M H 0.5931 0.2287 -0.4589 0.076 Uiso 0.50 1 calc PR A 2
H36N H 0.5620 0.1360 -0.4129 0.076 Uiso 0.50 1 calc PR A 2
H36O H 0.5777 0.2449 -0.3829 0.076 Uiso 0.50 1 calc PR A 2
C36F C 0.3868(18) 0.1262(14) -0.5144(9) 0.071(7) Uiso 0.50 1 d PD A 2
H36P H 0.3104 0.1233 -0.5336 0.085 Uiso 0.50 1 calc PR A 2
H36Q H 0.3922 0.0593 -0.5062 0.085 Uiso 0.50 1 calc PR A 2
H36R H 0.4371 0.1568 -0.5457 0.085 Uiso 0.50 1 calc PR A 2
O100 O 0.3641(6) -0.0676(5) -0.1675(4) 0.065(2) Uani 1 1 d . . .
N5 N 0.5506(8) -0.1008(6) -0.2118(6) 0.075(3) Uani 1 1 d . . .
H5 H 0.4941 -0.0824 -0.1954 0.089 Uiso 1 1 calc R . .
C51 C 0.6248(10) -0.0071(9) -0.2334(7) 0.089(5) Uani 1 1 d . . .
H51A H 0.6812 -0.0237 -0.2567 0.107 Uiso 1 1 calc R . .
H51B H 0.6643 0.0350 -0.1932 0.107 Uiso 1 1 calc R . .
C52 C 0.5635(11) 0.0512(10) -0.2793(7) 0.102(5) Uani 1 1 d . . .
H52A H 0.5403 0.0175 -0.3237 0.122 Uiso 1 1 calc R . .
H52B H 0.6127 0.1174 -0.2831 0.122 Uiso 1 1 calc R . .
H52C H 0.4980 0.0564 -0.2608 0.122 Uiso 1 1 calc R . .
C61 C 0.4918(14) -0.1774(13) -0.2706(9) 0.138(8) Uani 1 1 d . . .
H61A H 0.4393 -0.2348 -0.2541 0.166 Uiso 1 1 calc R . .
H61B H 0.4494 -0.1472 -0.3051 0.166 Uiso 1 1 calc R . .
C62 C 0.577(2) -0.2092(15) -0.2994(12) 0.242(14) Uani 1 1 d . . .
H62A H 0.6390 -0.1517 -0.3038 0.290 Uiso 1 1 calc R . .
H62B H 0.5446 -0.2417 -0.3435 0.290 Uiso 1 1 calc R . .
H62C H 0.6028 -0.2556 -0.2699 0.290 Uiso 1 1 calc R . .
C71 C 0.6070(12) -0.1442(16) -0.1542(10) 0.155(10) Uani 1 1 d . . .
H71A H 0.6820 -0.1432 -0.1632 0.185 Uiso 1 1 calc R . .
H71B H 0.5645 -0.2141 -0.1516 0.185 Uiso 1 1 calc R . .
C72 C 0.6187(14) -0.0901(14) -0.0855(9) 0.155(9) Uani 1 1 d . . .
H72A H 0.6813 -0.0303 -0.0814 0.186 Uiso 1 1 calc R . .
H72B H 0.6318 -0.1337 -0.0495 0.186 Uiso 1 1 calc R . .
H72C H 0.5503 -0.0722 -0.0820 0.186 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O21 Co1 O11 91.6(2) . . ?
O21 Co1 O31 88.8(2) . . ?
O11 Co1 O31 179.2(3) . . ?
O21 Co1 O41 178.9(2) . . ?
O11 Co1 O41 88.7(2) . . ?
O31 Co1 O41 90.9(2) . . ?
O21 Co1 Se2 89.44(17) . . ?
O11 Co1 Se2 88.91(17) . . ?
O31 Co1 Se2 90.35(16) . . ?
O41 Co1 Se2 89.50(16) . . ?
O21 Co1 Se1 89.55(16) . . ?
O11 Co1 Se1 89.96(17) . . ?
O31 Co1 Se1 90.78(16) . . ?
O41 Co1 Se1 91.51(16) . . ?
Se2 Co1 Se1 178.47(7) . . ?
C12 O11 Co1 119.8(5) . . ?
O11 C12 C17 123.9(7) . . ?
O11 C12 C13 119.9(7) . . ?
C17 C12 C13 116.2(8) . . ?
C16 C13 C12 116.9(8) . . ?
C16 C13 C171 122.9(8) . . ?
C12 C13 C171 120.2(8) . . ?
C17 C14 C15 120.9(7) . . ?
C14 C15 C16 116.5(7) . . ?
C14 C15 C151 124.8(7) . . ?
C16 C15 C151 118.7(7) . . ?
C15 C16 C13 125.2(8) . . ?
C14 C17 C12 124.2(7) . . ?
C14 C17 Se1 121.4(6) . . ?
C12 C17 Se1 113.9(6) . . ?
C15 C151 C154 109.9(7) . . ?
C15 C151 C152 112.0(7) . . ?
C154 C151 C152 106.8(7) . . ?
C15 C151 C153 110.7(7) . . ?
C154 C151 C153 109.3(7) . . ?
C152 C151 C153 108.1(7) . . ?
C174 C171 C172 109.1(8) . . ?
C174 C171 C173 107.4(9) . . ?
C172 C171 C173 107.6(9) . . ?
C174 C171 C13 111.5(9) . . ?
C172 C171 C13 109.5(8) . . ?
C173 C171 C13 111.6(8) . . ?
C23 O21 Co1 119.0(5) . . ?
C27 C22 C23 122.9(7) . . ?
C27 C22 Se1 120.1(6) . . ?
C23 C22 Se1 116.4(6) . . ?
O21 C23 C22 121.0(7) . . ?
O21 C23 C24 120.5(8) . . ?
C22 C23 C24 118.4(8) . . ?
C25 C24 C23 116.9(8) . . ?
C25 C24 C241 121.0(8) . . ?
C23 C24 C241 121.9(8) . . ?
C244 C241 C242 107.7(8) . . ?
C244 C241 C24 111.1(8) . . ?
C242 C241 C24 108.9(8) . . ?
C244 C241 C243 104.4(8) . . ?
C242 C241 C243 112.8(8) . . ?
C24 C241 C243 111.8(8) . . ?
C24 C25 C26 125.2(8) . . ?
C27 C26 C25 115.3(7) . . ?
C27 C26 C261 124.1(8) . . ?
C25 C26 C261 120.5(8) . . ?
C22 C27 C26 121.0(8) . . ?
C263 C261 C262 107.3(8) . . ?
C263 C261 C26 110.1(8) . . ?
C262 C261 C26 111.8(7) . . ?
C263 C261 C264 107.9(8) . . ?
C262 C261 C264 108.8(8) . . ?
C26 C261 C264 110.8(8) . . ?
C32 Se2 C42 107.1(3) . . ?
C32 Se2 Co1 91.4(2) . . ?
C42 Se2 Co1 91.0(3) . . ?
C17 Se1 C22 106.3(3) . . ?
C17 Se1 Co1 91.8(2) . . ?
C22 Se1 Co1 90.5(2) . . ?
C421 C42 C47 123.5(8) . . ?
C421 C42 Se2 116.7(6) . . ?
C47 C42 Se2 118.7(7) . . ?
C44 C47 C42 118.3(8) . . ?
C462 C461 C464 108.9(10) . . ?
C462 C461 C463 109.7(11) . . ?
C464 C461 C463 105.9(10) . . ?
C462 C461 C44 108.5(9) . . ?
C464 C461 C44 114.3(9) . . ?
C463 C461 C44 109.6(9) . . ?
C44 C45 C43 126.7(8) . . ?
C45 C44 C47 117.3(8) . . ?
C45 C44 C461 122.1(9) . . ?
C47 C44 C461 120.6(9) . . ?
C45 C43 C421 115.1(8) . . ?
C45 C43 C431 122.4(7) . . ?
C421 C43 C431 122.5(7) . . ?
C432 C431 C43 109.8(7) . . ?
C432 C431 C433 109.2(7) . . ?
C43 C431 C433 110.6(7) . . ?
C432 C431 C434 107.9(7) . . ?
C43 C431 C434 110.9(7) . . ?
C433 C431 C434 108.4(7) . . ?
O41 C421 C42 120.6(7) . . ?
O41 C421 C43 120.3(7) . . ?
C42 C421 C43 119.1(7) . . ?
C421 O41 Co1 116.7(5) . . ?
C33 O31 Co1 119.8(5) . . ?
O31 C33 C34 121.8(7) . . ?
O31 C33 C32 118.9(7) . . ?
C34 C33 C32 119.3(7) . . ?
C37 C32 C33 120.6(7) . . ?
C37 C32 Se2 120.5(6) . . ?
C33 C32 Se2 117.6(6) . . ?
C35 C34 C33 117.9(7) . . ?
C35 C34 C341 120.4(8) . . ?
C33 C34 C341 121.6(8) . . ?
C36 C37 C32 121.4(8) . . ?
C34 C35 C36 123.8(8) . . ?
C37 C36 C35 117.0(8) . . ?
C37 C36 C361 122.1(8) . . ?
C35 C36 C361 120.9(8) . . ?
C344 C341 C34 112.0(7) . . ?
C344 C341 C342 108.9(7) . . ?
C34 C341 C342 109.5(7) . . ?
C344 C341 C343 107.4(8) . . ?
C34 C341 C343 112.6(7) . . ?
C342 C341 C343 106.3(7) . . ?
C36B C361 C36F 129.8(13) . . ?
C36B C361 C36 115.1(10) . . ?
C36F C361 C36 115.1(11) . . ?
C36B C361 C36D 48.9(9) . . ?
C36F C361 C36D 112.5(10) . . ?
C36 C361 C36D 109.2(10) . . ?
C36B C361 C36A 111.7(10) . . ?
C36F C361 C36A 47.3(9) . . ?
C36 C361 C36A 110.9(10) . . ?
C36D C361 C36A 139.8(12) . . ?
C36B C361 C36C 107.5(10) . . ?
C36F C361 C36C 58.8(9) . . ?
C36 C361 C36C 105.3(10) . . ?
C36D C361 C36C 62.2(9) . . ?
C36A C361 C36C 105.6(9) . . ?
C36B C361 C36E 58.8(9) . . ?
C36F C361 C36E 106.3(10) . . ?
C36 C361 C36E 105.8(10) . . ?
C36D C361 C36E 107.4(10) . . ?
C36A C361 C36E 62.0(9) . . ?
C36C C361 C36E 148.9(12) . . ?
C71 N5 C51 112.7(11) . . ?
C71 N5 C61 113.0(13) . . ?
C51 N5 C61 113.6(12) . . ?
N5 C51 C52 113.8(10) . . ?
C62 C61 N5 108.5(15) . . ?
N5 C71 C72 114.3(16) . . ?
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
Co1 O21 1.895(5) . ?
Co1 O11 1.900(5) . ?
Co1 O31 1.918(5) . ?
Co1 O41 1.935(5) . ?
Co1 Se2 2.3215(16) . ?
Co1 Se1 2.3320(16) . ?
O11 C12 1.297(9) . ?
C12 C17 1.413(10) . ?
C12 C13 1.456(11) . ?
C13 C16 1.403(11) . ?
C13 C171 1.547(12) . ?
C14 C17 1.364(10) . ?
C14 C15 1.390(10) . ?
C15 C16 1.396(10) . ?
C15 C151 1.534(10) . ?
C17 Se1 1.935(7) . ?
C151 C154 1.532(11) . ?
C151 C152 1.536(11) . ?
C151 C153 1.540(11) . ?
C171 C174 1.497(13) . ?
C171 C172 1.533(14) . ?
C171 C173 1.542(13) . ?
O21 C23 1.338(9) . ?
C22 C27 1.379(10) . ?
C22 C23 1.381(11) . ?
C22 Se1 1.937(8) . ?
C23 C24 1.409(11) . ?
C24 C25 1.395(11) . ?
C24 C241 1.550(12) . ?
C241 C244 1.523(12) . ?
C241 C242 1.544(12) . ?
C241 C243 1.598(12) . ?
C25 C26 1.404(11) . ?
C26 C27 1.388(10) . ?
C26 C261 1.543(11) . ?
C261 C263 1.524(12) . ?
C261 C262 1.535(12) . ?
C261 C264 1.551(12) . ?
Se2 C32 1.918(8) . ?
Se2 C42 1.931(9) . ?
C42 C421 1.385(11) . ?
C42 C47 1.420(11) . ?
C47 C44 1.396(12) . ?
C461 C462 1.481(15) . ?
C461 C464 1.503(14) . ?
C461 C463 1.513(16) . ?
C461 C44 1.535(12) . ?
C45 C44 1.381(11) . ?
C45 C43 1.405(11) . ?
C43 C421 1.432(10) . ?
C43 C431 1.533(11) . ?
C434 C431 1.590(11) . ?
C431 C432 1.533(11) . ?
C431 C433 1.546(11) . ?
C421 O41 1.349(9) . ?
O31 C33 1.348(9) . ?
C33 C34 1.401(11) . ?
C33 C32 1.420(10) . ?
C32 C37 1.397(11) . ?
C34 C35 1.397(11) . ?
C34 C341 1.535(11) . ?
C37 C36 1.381(11) . ?
C35 C36 1.415(11) . ?
C36 C361 1.530(11) . ?
C341 C344 1.528(12) . ?
C341 C342 1.549(11) . ?
C341 C343 1.553(11) . ?
C361 C36B 1.517(13) . ?
C361 C36F 1.527(13) . ?
C361 C36D 1.531(13) . ?
C361 C36A 1.562(13) . ?
C361 C36C 1.595(13) . ?
C361 C36E 1.598(13) . ?
N5 C71 1.471(16) . ?
N5 C51 1.473(13) . ?
N5 C61 1.525(16) . ?
C51 C52 1.483(15) . ?
C61 C62 1.44(2) . ?
C71 C72 1.52(2) . ?
