#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316214.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_4316214
loop_
_publ_author_name
'Andreas Eichhöfer'
'Oliver Hampe'
'Sergei Lebedkin'
'Florian Weigend'
_publ_section_title
;
 Bistrimethylsilylamide Transition-Metal Complexes as Starting Reagents in
 the Synthesis of Ternary Cd-Mn-Se Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7331
_journal_page_last               7339
_journal_paper_doi               10.1021/ic100310w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '[Cd4Mn4S(SeC6H5)14(P(C3H7)3)2]*3C4H10O2'
_chemical_formula_sum            'C114 H141 Cd4 Mn4 O6 P2 S Se14'
_chemical_formula_weight         3476.07
_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                95.86(3)
_cell_angle_beta                 91.76(3)
_cell_angle_gamma                112.93(3)
_cell_formula_units_Z            2
_cell_length_a                   14.520(3)
_cell_length_b                   17.857(4)
_cell_length_c                   26.787(5)
_cell_measurement_reflns_used    63307
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      1.25
_cell_volume                     6344(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56155
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.4158
_exptl_absorpt_correction_T_min  0.2351
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   STOE-XRED32
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3374
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.693
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         22545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+6.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                17883
_reflns_number_total             22545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100310w_si_003.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        6344(2)
_cod_database_code               4316214
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
Cd1 Cd 0.90154(4) 0.73925(3) 0.361491(17) 0.04757(12) Uani 1 1 d . A .
Cd2 Cd 1.18525(4) 0.81865(3) 0.176564(17) 0.04706(12) Uani 1 1 d . . .
Cd3 Cd 1.21011(4) 0.53814(4) 0.320967(19) 0.04991(14) Uani 0.80 1 d P . .
CD3A Mn 1.21011(4) 0.53814(4) 0.320967(19) 0.04991(14) Uani 0.20 1 d P . .
Cd4 Cd 0.79685(4) 0.44040(4) 0.174301(19) 0.04997(14) Uani 0.80 1 d P . .
CD4A Mn 0.79685(4) 0.44040(4) 0.174301(19) 0.04997(14) Uani 0.20 1 d P . .
Mn1 Mn 1.15791(7) 0.74308(6) 0.31367(3) 0.0439(2) Uani 0.90 1 d P . .
MN1A Cd 1.15791(7) 0.74308(6) 0.31367(3) 0.0439(2) Uani 0.10 1 d P . .
Mn2 Mn 0.93283(7) 0.53311(6) 0.31035(3) 0.0466(2) Uani 0.90 1 d P . .
MN2A Cd 0.93283(7) 0.53311(6) 0.31035(3) 0.0466(2) Uani 0.10 1 d P . .
Mn3 Mn 1.09121(7) 0.57761(6) 0.19173(3) 0.0452(2) Uani 0.90 1 d P . .
MN3A Cd 1.09121(7) 0.57761(6) 0.19173(3) 0.0452(2) Uani 0.10 1 d P . .
Mn4 Mn 0.91519(7) 0.69221(6) 0.21434(3) 0.0439(2) Uani 0.90 1 d P . .
MN4A Cd 0.91519(7) 0.69221(6) 0.21434(3) 0.0439(2) Uani 0.10 1 d P . .
Se1 Se 1.30732(5) 0.70091(4) 0.31909(2) 0.04762(15) Uani 1 1 d . A .
Se2 Se 1.08095(5) 0.75648(4) 0.39823(2) 0.04615(15) Uani 1 1 d . A .
Se3 Se 1.18691(5) 0.87383(4) 0.27231(2) 0.04547(15) Uani 1 1 d . A .
Se4 Se 0.86491(5) 0.39598(4) 0.25455(2) 0.04992(16) Uani 1 1 d . A .
Se5 Se 1.06346(5) 0.54126(4) 0.37854(2) 0.04779(16) Uani 1 1 d . A .
Se6 Se 0.79541(5) 0.58109(4) 0.33983(2) 0.04515(15) Uani 1 1 d . A .
Se7 Se 1.25140(5) 0.70092(4) 0.17665(2) 0.04321(14) Uani 1 1 d . A .
Se8 Se 1.13942(5) 0.47023(4) 0.22738(2) 0.04631(15) Uani 1 1 d . A .
Se9 Se 0.95147(5) 0.51738(4) 0.12064(2) 0.04654(15) Uani 1 1 d . A .
Se10 Se 0.74780(5) 0.56986(4) 0.19523(2) 0.04702(15) Uani 1 1 d . A .
Se11 Se 0.99742(5) 0.75443(4) 0.13591(2) 0.04639(15) Uani 1 1 d . A .
Se12 Se 0.90790(5) 0.80804(4) 0.27752(2) 0.04544(15) Uani 1 1 d . A .
Se13 Se 1.29577(7) 0.45935(6) 0.36207(3) 0.0590(2) Uani 0.90 1 d P A 1
Se15 Se 1.3770(7) 0.5232(6) 0.3635(4) 0.076(2) Uiso 0.10 1 d P A 2
Se14 Se 0.64020(6) 0.32396(5) 0.13225(3) 0.0628(2) Uani 1 1 d . . .
S1 S 1.02276(12) 0.63939(9) 0.25820(5) 0.0403(3) Uani 1 1 d . A .
P1 P 0.81904(14) 0.80905(12) 0.42337(6) 0.0519(4) Uani 1 1 d . . .
P2 P 1.29945(15) 0.93292(12) 0.12862(7) 0.0532(4) Uani 1 1 d . . .
C1 C 1.3568(5) 0.7464(5) 0.3880(3) 0.0528(16) Uani 1 1 d . . .
C2 C 1.4251(6) 0.8257(6) 0.3970(3) 0.072(2) Uani 1 1 d . A .
H2 H 1.4472 0.8569 0.3698 0.087 Uiso 1 1 calc R . .
C3 C 1.4620(7) 0.8607(6) 0.4462(4) 0.085(3) Uani 1 1 d . . .
H3 H 1.5077 0.9163 0.4524 0.103 Uiso 1 1 calc R A .
C4 C 1.4339(7) 0.8168(7) 0.4853(3) 0.083(3) Uani 1 1 d . A .
H4 H 1.4624 0.8408 0.5184 0.100 Uiso 1 1 calc R . .
C5 C 1.3643(8) 0.7378(7) 0.4772(3) 0.083(3) Uani 1 1 d . . .
H5 H 1.3428 0.7070 0.5046 0.100 Uiso 1 1 calc R A .
C6 C 1.3252(6) 0.7027(6) 0.4281(3) 0.070(2) Uani 1 1 d . A .
H6 H 1.2763 0.6481 0.4223 0.084 Uiso 1 1 calc R . .
C7 C 1.1554(5) 0.8729(5) 0.4173(2) 0.0537(17) Uani 1 1 d . . .
C8 C 1.1265(5) 0.9318(5) 0.4015(3) 0.0536(16) Uani 1 1 d . A .
H8 H 1.0667 0.9160 0.3802 0.064 Uiso 1 1 calc R . .
C9 C 1.1836(6) 1.0139(5) 0.4162(3) 0.064(2) Uani 1 1 d . . .
H9 H 1.1625 1.0543 0.4058 0.077 Uiso 1 1 calc R A .
C10 C 1.2711(7) 1.0369(5) 0.4461(3) 0.073(2) Uani 1 1 d . A .
H10 H 1.3116 1.0933 0.4557 0.088 Uiso 1 1 calc R . .
C11 C 1.2998(7) 0.9775(6) 0.4621(3) 0.079(3) Uani 1 1 d . . .
H11 H 1.3600 0.9933 0.4830 0.095 Uiso 1 1 calc R A .
C12 C 1.2424(6) 0.8957(5) 0.4481(3) 0.066(2) Uani 1 1 d . A .
H12 H 1.2623 0.8553 0.4595 0.079 Uiso 1 1 calc R . .
C13 C 1.3277(5) 0.9367(4) 0.2903(2) 0.0474(15) Uani 1 1 d . . .
C14 C 1.4023(6) 0.9154(5) 0.2707(3) 0.0565(17) Uani 1 1 d . A .
H14 H 1.3850 0.8668 0.2478 0.068 Uiso 1 1 calc R . .
C15 C 1.5029(6) 0.9650(5) 0.2841(3) 0.0622(19) Uani 1 1 d . . .
H15 H 1.5539 0.9510 0.2697 0.075 Uiso 1 1 calc R A .
C16 C 1.5275(6) 1.0326(5) 0.3175(3) 0.069(2) Uani 1 1 d . A .
H16 H 1.5962 1.0662 0.3267 0.083 Uiso 1 1 calc R . .
C17 C 1.4542(7) 1.0534(6) 0.3384(4) 0.086(3) Uani 1 1 d . . .
H17 H 1.4723 1.1006 0.3625 0.103 Uiso 1 1 calc R A .
C18 C 1.3542(6) 1.0058(5) 0.3244(3) 0.066(2) Uani 1 1 d . A .
H18 H 1.3037 1.0209 0.3385 0.079 Uiso 1 1 calc R . .
C19 C 0.7496(5) 0.3461(4) 0.2926(2) 0.0504(16) Uani 1 1 d . . .
C20 C 0.7612(6) 0.3053(5) 0.3326(3) 0.067(2) Uani 1 1 d . A .
H20 H 0.8241 0.3026 0.3405 0.080 Uiso 1 1 calc R . .
C21 C 0.6818(9) 0.2691(6) 0.3604(4) 0.091(3) Uani 1 1 d . . .
H21 H 0.6896 0.2414 0.3877 0.109 Uiso 1 1 calc R A .
C22 C 0.5910(8) 0.2726(6) 0.3492(4) 0.084(3) Uani 1 1 d . A .
H22 H 0.5361 0.2467 0.3684 0.101 Uiso 1 1 calc R . .
C23 C 0.5789(7) 0.3134(6) 0.3105(3) 0.071(2) Uani 1 1 d . . .
H23 H 0.5157 0.3155 0.3028 0.085 Uiso 1 1 calc R A .
C24 C 0.6589(6) 0.3512(5) 0.2829(3) 0.0585(18) Uani 1 1 d . A .
H24 H 0.6513 0.3811 0.2568 0.070 Uiso 1 1 calc R . .
C25 C 1.0035(5) 0.4360(5) 0.4031(2) 0.0513(16) Uani 1 1 d . . .
C26 C 1.0211(5) 0.3677(4) 0.3826(2) 0.0514(16) Uani 1 1 d . A .
H26 H 1.0601 0.3711 0.3544 0.062 Uiso 1 1 calc R . .
C27 C 0.9814(6) 0.2962(5) 0.4035(3) 0.0642(19) Uani 1 1 d . . .
H27 H 0.9935 0.2499 0.3899 0.077 Uiso 1 1 calc R A .
C28 C 0.9238(6) 0.2904(5) 0.4445(3) 0.068(2) Uani 1 1 d . A .
H28 H 0.8962 0.2404 0.4587 0.082 Uiso 1 1 calc R . .
C29 C 0.9070(7) 0.3570(6) 0.4641(3) 0.070(2) Uani 1 1 d . . .
H29 H 0.8683 0.3536 0.4923 0.084 Uiso 1 1 calc R A .
C30 C 0.9463(6) 0.4297(5) 0.4430(3) 0.0630(19) Uani 1 1 d . A .
H30 H 0.9331 0.4755 0.4565 0.076 Uiso 1 1 calc R . .
C31 C 0.7678(5) 0.5467(4) 0.4055(2) 0.0453(14) Uani 1 1 d . . .
C32 C 0.6782(7) 0.4840(6) 0.4095(3) 0.082(3) Uani 1 1 d . A .
H32 H 0.6339 0.4574 0.3804 0.099 Uiso 1 1 calc R . .
C33 C 0.6512(9) 0.4585(7) 0.4575(3) 0.109(4) Uani 1 1 d . . .
H33 H 0.5885 0.4152 0.4605 0.131 Uiso 1 1 calc R A .
C34 C 0.7150(8) 0.4961(6) 0.4990(3) 0.084(3) Uani 1 1 d . A .
H34 H 0.6975 0.4781 0.5309 0.101 Uiso 1 1 calc R . .
C35 C 0.8041(7) 0.5595(6) 0.4950(3) 0.068(2) Uani 1 1 d . . .
H35 H 0.8477 0.5865 0.5243 0.081 Uiso 1 1 calc R A .
C36 C 0.8315(6) 0.5851(5) 0.4479(2) 0.0559(17) Uani 1 1 d . A .
H36 H 0.8939 0.6290 0.4453 0.067 Uiso 1 1 calc R . .
C37 C 1.2662(5) 0.6804(4) 0.1058(2) 0.0433(14) Uani 1 1 d . . .
C38 C 1.1989(5) 0.6838(4) 0.0691(2) 0.0527(16) Uani 1 1 d . A .
H38 H 1.1427 0.6954 0.0782 0.063 Uiso 1 1 calc R . .
C39 C 1.2153(6) 0.6700(5) 0.0190(2) 0.0611(19) Uani 1 1 d . . .
H39 H 1.1694 0.6721 -0.0064 0.073 Uiso 1 1 calc R A .
C40 C 1.2952(7) 0.6535(5) 0.0052(3) 0.074(2) Uani 1 1 d . A .
H40 H 1.3053 0.6449 -0.0294 0.089 Uiso 1 1 calc R . .
C41 C 1.3613(7) 0.6494(6) 0.0413(3) 0.078(3) Uani 1 1 d . . .
H41 H 1.4171 0.6375 0.0318 0.093 Uiso 1 1 calc R A .
C42 C 1.3463(6) 0.6628(5) 0.0922(3) 0.0608(19) Uani 1 1 d . A .
H42 H 1.3918 0.6596 0.1173 0.073 Uiso 1 1 calc R . .
C43 C 1.2529(5) 0.4870(4) 0.1873(2) 0.0491(15) Uani 1 1 d . . .
C44 C 1.3484(5) 0.5410(5) 0.2034(3) 0.0560(17) Uani 1 1 d . A .
H44 H 1.3609 0.5738 0.2351 0.067 Uiso 1 1 calc R . .
C45 C 1.4276(6) 0.5482(5) 0.1732(3) 0.0613(19) Uani 1 1 d . . .
H45 H 1.4940 0.5850 0.1845 0.074 Uiso 1 1 calc R A .
C46 C 1.4091(6) 0.5017(5) 0.1271(3) 0.064(2) Uani 1 1 d . A .
H46 H 1.4631 0.5056 0.1070 0.077 Uiso 1 1 calc R . .
C47 C 1.3140(6) 0.4501(5) 0.1100(3) 0.0596(19) Uani 1 1 d . . .
H47 H 1.3018 0.4187 0.0778 0.071 Uiso 1 1 calc R A .
C48 C 1.2342(6) 0.4431(5) 0.1396(3) 0.0537(16) Uani 1 1 d . A .
H48 H 1.1675 0.4086 0.1272 0.064 Uiso 1 1 calc R . .
C49 C 0.9894(5) 0.4341(4) 0.0863(2) 0.0487(15) Uani 1 1 d . . .
C50 C 1.0477(5) 0.4538(5) 0.0450(3) 0.0554(17) Uani 1 1 d . A .
H50 H 1.0719 0.5079 0.0360 0.066 Uiso 1 1 calc R . .
C51 C 1.0696(6) 0.3941(5) 0.0176(3) 0.063(2) Uani 1 1 d . . .
H51 H 1.1090 0.4070 -0.0103 0.075 Uiso 1 1 calc R A .
C52 C 1.0344(7) 0.3155(5) 0.0307(3) 0.067(2) Uani 1 1 d . A .
H52 H 1.0486 0.2742 0.0113 0.080 Uiso 1 1 calc R . .
C53 C 0.9788(6) 0.2968(5) 0.0720(3) 0.0618(19) Uani 1 1 d . . .
H53 H 0.9565 0.2431 0.0816 0.074 Uiso 1 1 calc R A .
C54 C 0.9554(5) 0.3560(4) 0.0994(2) 0.0521(16) Uani 1 1 d . A .
H54 H 0.9158 0.3427 0.1273 0.062 Uiso 1 1 calc R . .
C55 C 0.7047(5) 0.5909(4) 0.1311(2) 0.0478(15) Uani 1 1 d . . .
C56 C 0.6764(6) 0.6561(5) 0.1296(3) 0.0575(17) Uani 1 1 d . A .
H56 H 0.6820 0.6914 0.1596 0.069 Uiso 1 1 calc R . .
C57 C 0.6399(6) 0.6707(5) 0.0846(3) 0.065(2) Uani 1 1 d . . .
H57 H 0.6207 0.7157 0.0839 0.078 Uiso 1 1 calc R A .
C58 C 0.6316(6) 0.6198(5) 0.0412(3) 0.065(2) Uani 1 1 d . A .
H58 H 0.6064 0.6295 0.0105 0.078 Uiso 1 1 calc R . .
C59 C 0.6595(7) 0.5556(6) 0.0422(3) 0.069(2) Uani 1 1 d . . .
H59 H 0.6545 0.5209 0.0120 0.083 Uiso 1 1 calc R A .
C60 C 0.6958(6) 0.5401(5) 0.0876(3) 0.0591(18) Uani 1 1 d . A .
H60 H 0.7141 0.4946 0.0881 0.071 Uiso 1 1 calc R . .
C61 C 0.9619(5) 0.8479(4) 0.1358(2) 0.0502(16) Uani 1 1 d . . .
C62 C 0.8841(6) 0.8419(5) 0.1016(3) 0.065(2) Uani 1 1 d . A .
H62 H 0.8503 0.7928 0.0794 0.078 Uiso 1 1 calc R . .
C63 C 0.8565(8) 0.9068(7) 0.1000(4) 0.085(3) Uani 1 1 d . . .
H63 H 0.8022 0.9018 0.0773 0.102 Uiso 1 1 calc R A .
C64 C 0.9064(8) 0.9791(6) 0.1307(4) 0.083(3) Uani 1 1 d . A .
H64 H 0.8885 1.0245 0.1282 0.100 Uiso 1 1 calc R . .
C65 C 0.9817(7) 0.9855(5) 0.1648(3) 0.069(2) Uani 1 1 d . . .
H65 H 1.0152 1.0351 0.1866 0.083 Uiso 1 1 calc R A .
C66 C 1.0094(6) 0.9207(5) 0.1677(3) 0.0593(18) Uani 1 1 d . A .
H66 H 1.0616 0.9257 0.1918 0.071 Uiso 1 1 calc R . .
C67 C 0.7684(5) 0.7926(4) 0.2623(2) 0.0460(15) Uani 1 1 d . . .
C68 C 0.7535(6) 0.8495(5) 0.2363(3) 0.0635(19) Uani 1 1 d . A .
H68 H 0.8088 0.8927 0.2254 0.076 Uiso 1 1 calc R . .
C69 C 0.6555(7) 0.8433(6) 0.2260(3) 0.074(2) Uani 1 1 d . . .
H69 H 0.6439 0.8828 0.2085 0.089 Uiso 1 1 calc R A .
C70 C 0.5758(7) 0.7797(6) 0.2414(3) 0.074(2) Uani 1 1 d . A .
H70 H 0.5092 0.7752 0.2342 0.089 Uiso 1 1 calc R . .
C71 C 0.5921(6) 0.7231(5) 0.2669(3) 0.066(2) Uani 1 1 d . . .
H71 H 0.5370 0.6796 0.2777 0.079 Uiso 1 1 calc R A .
C72 C 0.6891(5) 0.7291(4) 0.2772(2) 0.0513(16) Uani 1 1 d . A .
H72 H 0.7004 0.6892 0.2945 0.062 Uiso 1 1 calc R . .
C73 C 1.3690(6) 0.4419(5) 0.3069(3) 0.0577(18) Uani 1 1 d . . .
C74 C 1.3206(7) 0.3802(5) 0.2677(3) 0.0635(19) Uani 1 1 d . A .
H74 H 1.2509 0.3476 0.2672 0.076 Uiso 1 1 calc R . .
C75 C 1.3782(7) 0.3670(6) 0.2281(3) 0.070(2) Uani 1 1 d . . .
H75 H 1.3464 0.3257 0.2007 0.084 Uiso 1 1 calc R A .
C76 C 1.4786(7) 0.4133(7) 0.2294(3) 0.079(3) Uani 1 1 d . A .
H76 H 1.5166 0.4031 0.2033 0.095 Uiso 1 1 calc R . .
C77 C 1.5252(7) 0.4750(7) 0.2685(4) 0.084(3) Uani 1 1 d . . .
H77 H 1.5947 0.5080 0.2686 0.100 Uiso 1 1 calc R A .
C78 C 1.4713(6) 0.4892(6) 0.3081(3) 0.070(2) Uani 1 1 d . A .
C79 C 0.6724(6) 0.2302(5) 0.1417(3) 0.064(2) Uani 1 1 d . . .
C80 C 0.6477(7) 0.1927(5) 0.1847(3) 0.079(3) Uani 1 1 d . . .
H80 H 0.6187 0.2151 0.2103 0.094 Uiso 1 1 calc R . .
C81 C 0.6643(8) 0.1237(7) 0.1910(4) 0.095(3) Uani 1 1 d . . .
H81 H 0.6476 0.0988 0.2210 0.114 Uiso 1 1 calc R . .
C82 C 0.7058(8) 0.0900(6) 0.1532(5) 0.094(3) Uani 1 1 d . . .
H82 H 0.7162 0.0414 0.1566 0.113 Uiso 1 1 calc R . .
C83 C 0.7301(9) 0.1272(7) 0.1126(5) 0.104(3) Uani 1 1 d . . .
H83 H 0.7595 0.1051 0.0870 0.125 Uiso 1 1 calc R . .
C84 C 0.7145(7) 0.1977(6) 0.1058(4) 0.082(3) Uani 1 1 d . . .
H84 H 0.7334 0.2230 0.0761 0.098 Uiso 1 1 calc R . .
C85 C 0.7776(6) 0.8783(6) 0.3906(3) 0.065(2) Uani 1 1 d . B .
H85A H 0.8375 0.9213 0.3794 0.078 Uiso 1 1 calc R . .
H85B H 0.7345 0.8464 0.3601 0.078 Uiso 1 1 calc R . .
C86 C 0.7220(7) 0.9188(6) 0.4205(3) 0.078(2) Uani 1 1 d . . .
H86A H 0.7631 0.9493 0.4519 0.094 Uiso 1 1 calc R B .
H86B H 0.6592 0.8767 0.4300 0.094 Uiso 1 1 calc R . .
C87 C 0.6970(9) 0.9778(7) 0.3907(4) 0.100(3) Uani 1 1 d . B .
H87A H 0.6565 1.0011 0.4103 0.150 Uiso 1 1 calc R . .
H87B H 0.6593 0.9482 0.3588 0.150 Uiso 1 1 calc R . .
H87C H 0.7593 1.0221 0.3837 0.150 Uiso 1 1 calc R . .
C88 C 0.7141(6) 0.7424(5) 0.4531(3) 0.0608(18) Uani 1 1 d . B 1
H88A H 0.7366 0.7073 0.4723 0.073 Uiso 1 1 calc R B 1
H88B H 0.6918 0.7763 0.4774 0.073 Uiso 1 1 calc R B 1
C89 C 0.6241(6) 0.6871(6) 0.4164(3) 0.076(2) Uani 1 1 d . B 1
H89A H 0.5975 0.7214 0.3987 0.091 Uiso 1 1 calc R B 1
H89B H 0.6459 0.6546 0.3908 0.091 Uiso 1 1 calc R B 1
C90 C 0.5424(7) 0.6298(7) 0.4449(4) 0.103(4) Uani 1 1 d . B 1
H90A H 0.4858 0.5942 0.4212 0.155 Uiso 1 1 calc R B 1
H90B H 0.5196 0.6621 0.4695 0.155 Uiso 1 1 calc R B 1
H90C H 0.5690 0.5961 0.4625 0.155 Uiso 1 1 calc R B 1
C91 C 0.9048(6) 0.8765(5) 0.4749(3) 0.0545(17) Uani 1 1 d . B .
H91A H 0.9623 0.9173 0.4605 0.065 Uiso 1 1 calc R . .
H91B H 0.8700 0.9067 0.4940 0.065 Uiso 1 1 calc R . .
C92 C 0.9451(6) 0.8353(5) 0.5114(3) 0.0614(19) Uani 1 1 d . . .
H92A H 0.9693 0.7969 0.4923 0.074 Uiso 1 1 calc R B .
H92B H 0.8905 0.8032 0.5313 0.074 Uiso 1 1 calc R . .
C93 C 1.0306(6) 0.8976(5) 0.5467(3) 0.068(2) Uani 1 1 d . B .
H93A H 1.0540 0.8692 0.5703 0.102 Uiso 1 1 calc R . .
H93B H 1.0070 0.9359 0.5655 0.102 Uiso 1 1 calc R . .
H93C H 1.0860 0.9280 0.5271 0.102 Uiso 1 1 calc R . .
C94 C 1.3715(6) 1.0299(5) 0.1669(3) 0.0612(18) Uani 1 1 d . . .
H94A H 1.4132 1.0202 0.1933 0.073 Uiso 1 1 calc R . .
H94B H 1.4175 1.0674 0.1453 0.073 Uiso 1 1 calc R . .
C95 C 1.3093(7) 1.0722(5) 0.1919(3) 0.068(2) Uani 1 1 d . . .
H95A H 1.2642 1.0358 0.2142 0.081 Uiso 1 1 calc R . .
H95B H 1.2671 1.0820 0.1657 0.081 Uiso 1 1 calc R . .
C96 C 1.3753(8) 1.1538(5) 0.2227(3) 0.081(3) Uani 1 1 d . . .
H96A H 1.3328 1.1788 0.2388 0.122 Uiso 1 1 calc R . .
H96B H 1.4182 1.1906 0.2004 0.122 Uiso 1 1 calc R . .
H96C H 1.4173 1.1442 0.2485 0.122 Uiso 1 1 calc R . .
C97 C 1.3935(6) 0.9076(5) 0.0952(3) 0.0588(18) Uani 1 1 d . . .
H97A H 1.3587 0.8574 0.0713 0.071 Uiso 1 1 calc R . .
H97B H 1.4296 0.9526 0.0753 0.071 Uiso 1 1 calc R . .
C98 C 1.4702(6) 0.8938(5) 0.1293(3) 0.067(2) Uani 1 1 d . . .
H98A H 1.4349 0.8480 0.1487 0.080 Uiso 1 1 calc R . .
H98B H 1.5052 0.9437 0.1534 0.080 Uiso 1 1 calc R . .
C99 C 1.5475(7) 0.8740(7) 0.0990(4) 0.087(3) Uani 1 1 d . . .
H99A H 1.5940 0.8638 0.1220 0.130 Uiso 1 1 calc R . .
H99B H 1.5849 0.9204 0.0811 0.130 Uiso 1 1 calc R . .
H99C H 1.5129 0.8251 0.0747 0.130 Uiso 1 1 calc R . .
C100 C 1.2314(6) 0.9612(5) 0.0805(3) 0.0585(18) Uani 1 1 d . . .
H10A H 1.1819 0.9789 0.0971 0.070 Uiso 1 1 calc R . .
H10B H 1.2796 1.0091 0.0664 0.070 Uiso 1 1 calc R . .
C101 C 1.1767(7) 0.8951(5) 0.0374(3) 0.071(2) Uani 1 1 d . . .
H10C H 1.2257 0.8794 0.0189 0.085 Uiso 1 1 calc R . .
H10D H 1.1296 0.8461 0.0509 0.085 Uiso 1 1 calc R . .
C102 C 1.1193(8) 0.9246(6) 0.0017(3) 0.088(3) Uani 1 1 d . . .
H10E H 1.0839 0.8807 -0.0256 0.131 Uiso 1 1 calc R . .
H10F H 1.1661 0.9723 -0.0124 0.131 Uiso 1 1 calc R . .
H10G H 1.0706 0.9401 0.0200 0.131 Uiso 1 1 calc R . .
C103 C 1.1278(11) 0.2161(10) 0.1708(6) 0.145(6) Uani 1 1 d . . .
H10H H 1.1848 0.2004 0.1753 0.217 Uiso 1 1 calc R . .
H10I H 1.1525 0.2752 0.1691 0.217 Uiso 1 1 calc R . .
H10J H 1.0877 0.1864 0.1396 0.217 Uiso 1 1 calc R . .
C104 C 0.9856(9) 0.2191(7) 0.2071(5) 0.105(4) Uani 1 1 d . . .
H10K H 0.9427 0.1894 0.1761 0.126 Uiso 1 1 calc R . .
H10L H 1.0093 0.2787 0.2053 0.126 Uiso 1 1 calc R . .
C105 C 0.9285(11) 0.1969(8) 0.2527(5) 0.118(4) Uani 1 1 d . . .
H10M H 0.9750 0.2182 0.2834 0.142 Uiso 1 1 calc R . .
H10N H 0.8784 0.2219 0.2548 0.142 Uiso 1 1 calc R . .
C106 C 0.8247(11) 0.0878(10) 0.2931(5) 0.146(6) Uani 1 1 d . . .
H10O H 0.7918 0.0279 0.2895 0.218 Uiso 1 1 calc R . .
H10P H 0.7739 0.1112 0.2955 0.218 Uiso 1 1 calc R . .
H10Q H 0.8706 0.1074 0.3236 0.218 Uiso 1 1 calc R . .
C107 C 0.3634(11) 0.2876(9) 0.4181(5) 0.153(7) Uani 1 1 d . . .
H10R H 0.3997 0.2775 0.4464 0.229 Uiso 1 1 calc R . .
H10S H 0.3235 0.3177 0.4310 0.229 Uiso 1 1 calc R . .
H10T H 0.4114 0.3200 0.3958 0.229 Uiso 1 1 calc R . .
C108 C 0.2478(15) 0.2299(9) 0.3510(5) 0.163(8) Uani 1 1 d . . .
H10U H 0.2131 0.2643 0.3653 0.196 Uiso 1 1 calc R . .
H10V H 0.2976 0.2627 0.3291 0.196 Uiso 1 1 calc R . .
C109 C 0.1777(12) 0.1628(15) 0.3213(6) 0.205(11) Uani 1 1 d . . .
H10W H 0.1547 0.1824 0.2920 0.246 Uiso 1 1 calc R . .
H10X H 0.2115 0.1271 0.3082 0.246 Uiso 1 1 calc R . .
C110 C 0.0355(11) 0.0445(9) 0.3111(5) 0.134(5) Uani 1 1 d . . .
H11A H -0.0237 0.0120 0.3278 0.201 Uiso 1 1 calc R . .
H11B H 0.0750 0.0119 0.3028 0.201 Uiso 1 1 calc R . .
H11C H 0.0141 0.0603 0.2802 0.201 Uiso 1 1 calc R . .
C111 C 0.1356(18) 0.1397(16) 0.0486(8) 0.246(14) Uani 1 1 d . . .
H11D H 0.0800 0.1038 0.0660 0.369 Uiso 1 1 calc R . .
H11E H 0.1283 0.1174 0.0131 0.369 Uiso 1 1 calc R . .
H11F H 0.1346 0.1945 0.0513 0.369 Uiso 1 1 calc R . .
C112 C 0.2973(18) 0.2034(12) 0.0480(11) 0.224(13) Uani 1 1 d . . .
H11G H 0.2746 0.1958 0.0119 0.269 Uiso 1 1 calc R . .
H11H H 0.3010 0.2577 0.0628 0.269 Uiso 1 1 calc R . .
C113 C 0.3903(13) 0.2029(9) 0.0519(7) 0.150(6) Uani 1 1 d . . .
H11I H 0.4125 0.2090 0.0879 0.180 Uiso 1 1 calc R . .
H11J H 0.4375 0.2506 0.0372 0.180 Uiso 1 1 calc R . .
C114 C 0.4906(10) 0.1249(10) 0.0349(6) 0.141(6) Uani 1 1 d . . .
H11K H 0.4882 0.0735 0.0169 0.212 Uiso 1 1 calc R . .
H11L H 0.5061 0.1263 0.0709 0.212 Uiso 1 1 calc R . .
H11M H 0.5426 0.1713 0.0221 0.212 Uiso 1 1 calc R . .
O1 O 1.0672(7) 0.1963(5) 0.2124(3) 0.109(2) Uani 1 1 d . . .
O2 O 0.8808(7) 0.1130(5) 0.2495(3) 0.109(2) Uani 1 1 d . . .
O3 O 0.3008(8) 0.2139(5) 0.3917(3) 0.127(3) Uani 1 1 d . . .
O4 O 0.0950(6) 0.1161(6) 0.3439(3) 0.114(3) Uani 1 1 d . . .
O5 O 0.2282(10) 0.1447(8) 0.0712(5) 0.176(5) Uani 1 1 d . . .
O6 O 0.3952(8) 0.1301(7) 0.0273(4) 0.141(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
P1 Cd1 Se6 112.62(6) . . ?
P1 Cd1 Se2 111.58(5) . . ?
Se6 Cd1 Se2 106.78(4) . . ?
P1 Cd1 Se12 105.19(5) . . ?
Se6 Cd1 Se12 107.90(4) . . ?
Se2 Cd1 Se12 112.81(4) . . ?
P2 Cd2 Se7 110.31(5) . . ?
P2 Cd2 Se3 110.98(6) . . ?
Se7 Cd2 Se3 105.98(3) . . ?
P2 Cd2 Se11 111.76(6) . . ?
Se7 Cd2 Se11 108.49(4) . . ?
Se3 Cd2 Se11 109.12(4) . . ?
Se13 Cd3 Se8 111.03(4) . . ?
Se13 Cd3 Se5 107.18(4) . . ?
Se8 Cd3 Se5 111.77(4) . . ?
Se13 Cd3 Se1 120.08(4) . . ?
Se8 Cd3 Se1 107.64(4) . . ?
Se5 Cd3 Se1 98.48(4) . . ?
Se13 Cd3 Se15 27.5(2) . . ?
Se8 Cd3 Se15 120.1(2) . . ?
Se5 Cd3 Se15 119.9(2) . . ?
Se1 Cd3 Se15 93.0(2) . . ?
Se14 Cd4 Se4 110.60(4) . . ?
Se14 Cd4 Se9 120.72(4) . . ?
Se4 Cd4 Se9 109.01(4) . . ?
Se14 Cd4 Se10 106.60(4) . . ?
Se4 Cd4 Se10 113.77(4) . . ?
Se9 Cd4 Se10 95.40(4) . . ?
S1 Mn1 Se1 109.38(5) . . ?
S1 Mn1 Se3 102.13(5) . . ?
Se1 Mn1 Se3 116.06(5) . . ?
S1 Mn1 Se2 105.57(6) . . ?
Se1 Mn1 Se2 114.80(4) . . ?
Se3 Mn1 Se2 107.67(5) . . ?
S1 Mn2 Se5 104.90(6) . . ?
S1 Mn2 Se4 107.90(5) . . ?
Se5 Mn2 Se4 112.42(5) . . ?
S1 Mn2 Se6 100.90(5) . . ?
Se5 Mn2 Se6 115.71(4) . . ?
Se4 Mn2 Se6 113.60(5) . . ?
S1 Mn3 Se8 108.08(5) . . ?
S1 Mn3 Se9 105.28(5) . . ?
Se8 Mn3 Se9 113.26(5) . . ?
S1 Mn3 Se7 101.39(6) . . ?
Se8 Mn3 Se7 109.55(4) . . ?
Se9 Mn3 Se7 118.06(5) . . ?
S1 Mn4 Se10 104.65(6) . . ?
S1 Mn4 Se12 104.63(5) . . ?
Se10 Mn4 Se12 113.81(5) . . ?
S1 Mn4 Se11 110.08(5) . . ?
Se10 Mn4 Se11 114.53(5) . . ?
Se12 Mn4 Se11 108.58(4) . . ?
C1 Se1 Mn1 98.6(2) . . ?
C1 Se1 Cd3 105.5(2) . . ?
Mn1 Se1 Cd3 100.22(4) . . ?
C7 Se2 Mn1 98.1(2) . . ?
C7 Se2 Cd1 106.1(2) . . ?
Mn1 Se2 Cd1 98.06(4) . . ?
C13 Se3 Mn1 101.4(2) . . ?
C13 Se3 Cd2 102.4(2) . . ?
Mn1 Se3 Cd2 100.52(4) . . ?
C19 Se4 Mn2 95.1(2) . . ?
C19 Se4 Cd4 106.1(2) . . ?
Mn2 Se4 Cd4 99.19(4) . . ?
C25 Se5 Mn2 102.5(2) . . ?
C25 Se5 Cd3 108.0(2) . . ?
Mn2 Se5 Cd3 99.59(3) . . ?
C31 Se6 Mn2 105.6(2) . . ?
C31 Se6 Cd1 102.2(2) . . ?
Mn2 Se6 Cd1 100.25(4) . . ?
C37 Se7 Mn3 103.4(2) . . ?
C37 Se7 Cd2 100.59(19) . . ?
Mn3 Se7 Cd2 101.81(4) . . ?
C43 Se8 Mn3 95.1(2) . . ?
C43 Se8 Cd3 107.8(2) . . ?
Mn3 Se8 Cd3 102.94(4) . . ?
C49 Se9 Mn3 100.15(19) . . ?
C49 Se9 Cd4 107.0(2) . . ?
Mn3 Se9 Cd4 99.37(4) . . ?
C55 Se10 Mn4 100.6(2) . . ?
C55 Se10 Cd4 105.4(2) . . ?
Mn4 Se10 Cd4 104.78(4) . . ?
C61 Se11 Mn4 101.78(19) . . ?
C61 Se11 Cd2 103.6(2) . . ?
Mn4 Se11 Cd2 96.59(4) . . ?
C67 Se12 Mn4 99.31(19) . . ?
C67 Se12 Cd1 103.54(19) . . ?
Mn4 Se12 Cd1 98.82(4) . . ?
C73 Se13 Cd3 98.5(2) . . ?
C73 Se15 C78 37.9(4) . . ?
C73 Se15 Cd3 89.8(4) . . ?
C78 Se15 Cd3 114.7(4) . . ?
C79 Se14 Cd4 100.8(2) . . ?
Mn1 S1 Mn3 110.19(7) . . ?
Mn1 S1 Mn4 114.22(7) . . ?
Mn3 S1 Mn4 105.06(6) . . ?
Mn1 S1 Mn2 105.70(6) . . ?
Mn3 S1 Mn2 107.78(7) . . ?
Mn4 S1 Mn2 113.77(7) . . ?
C88 P1 C91 104.8(3) . . ?
C88 P1 C85 108.1(4) . . ?
C91 P1 C85 103.7(4) . . ?
C88 P1 Cd1 116.4(3) . . ?
C91 P1 Cd1 113.5(2) . . ?
C85 P1 Cd1 109.4(2) . . ?
C94 P2 C100 103.4(3) . . ?
C94 P2 C97 104.2(4) . . ?
C100 P2 C97 104.8(4) . . ?
C94 P2 Cd2 115.5(3) . . ?
C100 P2 Cd2 113.5(3) . . ?
C97 P2 Cd2 114.2(2) . . ?
C2 C1 C6 119.0(7) . . ?
C2 C1 Se1 118.2(6) . . ?
C6 C1 Se1 122.8(6) . . ?
C1 C2 C3 119.7(8) . . ?
C4 C3 C2 121.2(9) . . ?
C3 C4 C5 119.9(8) . . ?
C4 C5 C6 119.3(9) . . ?
C1 C6 C5 120.8(9) . . ?
C8 C7 C12 119.9(7) . . ?
C8 C7 Se2 123.5(5) . . ?
C12 C7 Se2 116.6(6) . . ?
C7 C8 C9 120.5(7) . . ?
C10 C9 C8 119.8(8) . . ?
C9 C10 C11 119.6(8) . . ?
C12 C11 C10 120.8(8) . . ?
C11 C12 C7 119.5(8) . . ?
C18 C13 C14 119.0(7) . . ?
C18 C13 Se3 117.8(5) . . ?
C14 C13 Se3 123.2(5) . . ?
C13 C14 C15 120.3(7) . . ?
C16 C15 C14 119.9(8) . . ?
C15 C16 C17 120.5(8) . . ?
C16 C17 C18 120.1(8) . . ?
C13 C18 C17 120.2(8) . . ?
C24 C19 C20 119.1(7) . . ?
C24 C19 Se4 123.1(5) . . ?
C20 C19 Se4 117.8(6) . . ?
C21 C20 C19 119.7(8) . . ?
C22 C21 C20 120.4(9) . . ?
C21 C22 C23 120.5(9) . . ?
C22 C23 C24 119.5(9) . . ?
C19 C24 C23 120.7(7) . . ?
C30 C25 C26 119.6(7) . . ?
C30 C25 Se5 118.4(6) . . ?
C26 C25 Se5 122.0(5) . . ?
C27 C26 C25 119.3(7) . . ?
C26 C27 C28 120.8(7) . . ?
C29 C28 C27 119.5(7) . . ?
C28 C29 C30 120.3(7) . . ?
C25 C30 C29 120.6(8) . . ?
C32 C31 C36 119.8(6) . . ?
C32 C31 Se6 117.0(5) . . ?
C36 C31 Se6 123.1(5) . . ?
C31 C32 C33 119.7(8) . . ?
C34 C33 C32 120.1(9) . . ?
C33 C34 C35 120.1(8) . . ?
C34 C35 C36 120.3(7) . . ?
C31 C36 C35 120.0(7) . . ?
C42 C37 C38 119.9(6) . . ?
C42 C37 Se7 118.1(5) . . ?
C38 C37 Se7 121.9(5) . . ?
C39 C38 C37 118.8(7) . . ?
C40 C39 C38 121.5(7) . . ?
C39 C40 C41 120.0(7) . . ?
C40 C41 C42 119.7(8) . . ?
C37 C42 C41 120.1(7) . . ?
C44 C43 C48 119.5(6) . . ?
C44 C43 Se8 123.2(5) . . ?
C48 C43 Se8 117.3(5) . . ?
C43 C44 C45 120.2(7) . . ?
C46 C45 C44 119.8(7) . . ?
C47 C46 C45 120.6(7) . . ?
C46 C47 C48 120.1(7) . . ?
C43 C48 C47 119.7(7) . . ?
C54 C49 C50 120.0(6) . . ?
C54 C49 Se9 121.7(5) . . ?
C50 C49 Se9 118.2(5) . . ?
C51 C50 C49 119.4(7) . . ?
C50 C51 C52 120.3(7) . . ?
C51 C52 C53 120.1(7) . . ?
C54 C53 C52 120.1(7) . . ?
C49 C54 C53 120.1(7) . . ?
C60 C55 C56 119.0(6) . . ?
C60 C55 Se10 121.9(5) . . ?
C56 C55 Se10 118.9(5) . . ?
C55 C56 C57 120.7(7) . . ?
C58 C57 C56 119.8(8) . . ?
C59 C58 C57 120.0(7) . . ?
C58 C59 C60 120.5(7) . . ?
C55 C60 C59 119.9(7) . . ?
C66 C61 C62 118.3(7) . . ?
C66 C61 Se11 123.7(5) . . ?
C62 C61 Se11 117.9(6) . . ?
C63 C62 C61 120.0(8) . . ?
C62 C63 C64 120.9(9) . . ?
C65 C64 C63 119.8(8) . . ?
C64 C65 C66 120.3(9) . . ?
C65 C66 C61 120.6(8) . . ?
C68 C67 C72 121.0(7) . . ?
C68 C67 Se12 116.6(6) . . ?
C72 C67 Se12 122.4(5) . . ?
C67 C68 C69 119.1(8) . . ?
C70 C69 C68 119.9(8) . . ?
C71 C70 C69 120.2(8) . . ?
C70 C71 C72 120.1(8) . . ?
C67 C72 C71 119.7(7) . . ?
C74 C73 C78 121.1(7) . . ?
C74 C73 Se13 119.8(6) . . ?
C78 C73 Se13 119.0(6) . . ?
C74 C73 Se15 155.1(7) . . ?
C78 C73 Se15 82.3(6) . . ?
Se13 C73 Se15 38.5(3) . . ?
C73 C74 C75 118.3(8) . . ?
C76 C75 C74 120.5(8) . . ?
C75 C76 C77 120.3(8) . . ?
C76 C77 C78 120.7(9) . . ?
C73 C78 C77 119.0(8) . . ?
C73 C78 Se15 59.8(5) . . ?
C77 C78 Se15 171.0(8) . . ?
C84 C79 C80 118.5(9) . . ?
C84 C79 Se14 121.5(7) . . ?
C80 C79 Se14 119.9(6) . . ?
C81 C80 C79 121.1(9) . . ?
C80 C81 C82 119.7(10) . . ?
C83 C82 C81 118.4(11) . . ?
C82 C83 C84 122.6(11) . . ?
C79 C84 C83 119.7(10) . . ?
C86 C85 P1 115.8(6) . . ?
C85 C86 C87 111.0(8) . . ?
C89 C88 P1 114.3(6) . . ?
C90 C89 C88 110.0(7) . . ?
C92 C91 P1 115.9(5) . . ?
C91 C92 C93 111.5(7) . . ?
C95 C94 P2 114.9(6) . . ?
C94 C95 C96 111.7(8) . . ?
C98 C97 P2 114.5(5) . . ?
C97 C98 C99 111.8(7) . . ?
C101 C100 P2 116.1(6) . . ?
C102 C101 C100 111.0(7) . . ?
O1 C104 C105 106.1(11) . . ?
O2 C105 C104 109.2(10) . . ?
C109 C108 O3 117.0(14) . . ?
O4 C109 C108 116.4(17) . . ?
C113 C112 O5 113.9(19) . . ?
C112 C113 O6 113.3(16) . . ?
C104 O1 C103 110.5(10) . . ?
C105 O2 C106 111.6(10) . . ?
C107 O3 C108 108.6(12) . . ?
C109 O4 C110 110.5(13) . . ?
C112 O5 C111 102.9(17) . . ?
C113 O6 C114 114.2(12) . . ?
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
Cd1 P1 2.5689(19) . ?
Cd1 Se6 2.6280(13) . ?
Cd1 Se2 2.6467(11) . ?
Cd1 Se12 2.6582(10) . ?
Cd2 P2 2.568(2) . ?
Cd2 Se7 2.6298(10) . ?
Cd2 Se3 2.6479(10) . ?
Cd2 Se11 2.6578(13) . ?
Cd3 Se13 2.5167(12) . ?
Cd3 Se8 2.6570(12) . ?
Cd3 Se5 2.6819(11) . ?
Cd3 Se1 2.6983(13) . ?
Cd3 Se15 2.764(10) . ?
Cd4 Se14 2.5387(15) . ?
Cd4 Se4 2.6561(11) . ?
Cd4 Se9 2.6821(13) . ?
Cd4 Se10 2.6848(11) . ?
Mn1 S1 2.432(2) . ?
Mn1 Se1 2.5631(12) . ?
Mn1 Se3 2.5780(13) . ?
Mn1 Se2 2.5865(12) . ?
Mn2 S1 2.445(2) . ?
Mn2 Se5 2.5444(14) . ?
Mn2 Se4 2.5462(15) . ?
Mn2 Se6 2.5749(13) . ?
Mn3 S1 2.4367(18) . ?
Mn3 Se8 2.5410(13) . ?
Mn3 Se9 2.5581(15) . ?
Mn3 Se7 2.5827(15) . ?
Mn4 S1 2.4435(18) . ?
Mn4 Se10 2.5495(16) . ?
Mn4 Se12 2.5731(13) . ?
Mn4 Se11 2.5827(13) . ?
Se1 C1 1.934(7) . ?
Se2 C7 1.936(7) . ?
Se3 C13 1.927(7) . ?
Se4 C19 1.940(7) . ?
Se5 C25 1.934(7) . ?
Se6 C31 1.924(6) . ?
Se7 C37 1.929(6) . ?
Se8 C43 1.935(7) . ?
Se9 C49 1.936(7) . ?
Se10 C55 1.931(6) . ?
Se11 C61 1.930(7) . ?
Se12 C67 1.958(7) . ?
Se13 C73 1.917(7) . ?
Se15 C73 1.957(12) . ?
Se15 C78 2.243(12) . ?
Se14 C79 1.943(9) . ?
P1 C88 1.796(8) . ?
P1 C91 1.814(7) . ?
P1 C85 1.852(9) . ?
P2 C94 1.818(8) . ?
P2 C100 1.826(7) . ?
P2 C97 1.829(8) . ?
C1 C2 1.367(11) . ?
C1 C6 1.375(11) . ?
C2 C3 1.395(12) . ?
C3 C4 1.348(14) . ?
C4 C5 1.369(14) . ?
C5 C6 1.397(11) . ?
C7 C8 1.375(10) . ?
C7 C12 1.381(10) . ?
C8 C9 1.380(11) . ?
C9 C10 1.373(12) . ?
C10 C11 1.382(13) . ?
C11 C12 1.373(12) . ?
C13 C18 1.371(10) . ?
C13 C14 1.383(10) . ?
C14 C15 1.393(11) . ?
C15 C16 1.345(12) . ?
C16 C17 1.374(13) . ?
C17 C18 1.383(12) . ?
C19 C24 1.373(10) . ?
C19 C20 1.398(10) . ?
C20 C21 1.369(12) . ?
C21 C22 1.369(14) . ?
C22 C23 1.370(13) . ?
C23 C24 1.378(11) . ?
C25 C30 1.359(10) . ?
C25 C26 1.404(10) . ?
C26 C27 1.367(10) . ?
C27 C28 1.388(11) . ?
C28 C29 1.361(12) . ?
C29 C30 1.386(11) . ?
C31 C32 1.362(11) . ?
C31 C36 1.379(9) . ?
C32 C33 1.423(11) . ?
C33 C34 1.359(13) . ?
C34 C35 1.363(13) . ?
C35 C36 1.402(10) . ?
C37 C42 1.369(10) . ?
C37 C38 1.387(9) . ?
C38 C39 1.386(9) . ?
C39 C40 1.356(12) . ?
C40 C41 1.368(12) . ?
C41 C42 1.399(10) . ?
C43 C44 1.369(10) . ?
C43 C48 1.389(9) . ?
C44 C45 1.399(10) . ?
C45 C46 1.371(11) . ?
C46 C47 1.359(11) . ?
C47 C48 1.398(10) . ?
C49 C54 1.373(10) . ?
C49 C50 1.404(9) . ?
C50 C51 1.377(10) . ?
C51 C52 1.381(12) . ?
C52 C53 1.382(11) . ?
C53 C54 1.381(10) . ?
C55 C60 1.372(10) . ?
C55 C56 1.382(10) . ?
C56 C57 1.390(10) . ?
C57 C58 1.371(11) . ?
C58 C59 1.360(12) . ?
C59 C60 1.403(10) . ?
C61 C66 1.391(10) . ?
C61 C62 1.396(10) . ?
C62 C63 1.370(12) . ?
C63 C64 1.373(14) . ?
C64 C65 1.366(13) . ?
C65 C66 1.373(11) . ?
C67 C68 1.368(10) . ?
C67 C72 1.370(10) . ?
C68 C69 1.400(11) . ?
C69 C70 1.378(13) . ?
C70 C71 1.364(12) . ?
C71 C72 1.386(10) . ?
C73 C74 1.387(11) . ?
C73 C78 1.390(11) . ?
C74 C75 1.426(12) . ?
C75 C76 1.364(13) . ?
C76 C77 1.382(13) . ?
C77 C78 1.397(12) . ?
C79 C84 1.355(11) . ?
C79 C80 1.376(12) . ?
C80 C81 1.371(14) . ?
C81 C82 1.394(15) . ?
C82 C83 1.318(16) . ?
C83 C84 1.391(15) . ?
C85 C86 1.481(11) . ?
C86 C87 1.529(13) . ?
C88 C89 1.539(11) . ?
C89 C90 1.520(13) . ?
C91 C92 1.511(10) . ?
C92 C93 1.520(11) . ?
C94 C95 1.516(11) . ?
C95 C96 1.530(11) . ?
C97 C98 1.525(11) . ?
C98 C99 1.532(11) . ?
C100 C101 1.514(10) . ?
C101 C102 1.510(12) . ?
C103 O1 1.426(15) . ?
C104 O1 1.404(13) . ?
C104 C105 1.497(16) . ?
C105 O2 1.376(14) . ?
C106 O2 1.452(14) . ?
C107 O3 1.378(14) . ?
C108 C109 1.38(2) . ?
C108 O3 1.430(15) . ?
C109 O4 1.369(15) . ?
C110 O4 1.419(14) . ?
C111 O5 1.42(2) . ?
C112 C113 1.36(2) . ?
C112 O5 1.357(18) . ?
C113 O6 1.424(19) . ?
C114 O6 1.433(16) . ?
