#------------------------------------------------------------------------------
#$Date: 2020-04-29 23:00:03 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134842.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_4134842
loop_
_publ_author_name
'Chiang, Chuan-Kuei'
'Chu, Kai-Ti'
'Lin, Chia-Chin'
'Xie, Shi-Rou'
'Liu, Yu-Chiao'
'Demeshko, Serhiy'
'Lee, Gene-Hsiang'
'Meyer, Franc'
'Tsai, Ming-Li'
'Chiang, Ming-Hsi'
'Lee, Chien-Ming'
_publ_section_title
;
 Photoinduced NO and HNO Production from Mononuclear {FeNO}⁶
 Complex Bearing a Pendant Thiol.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13837
_journal_year                    2020
_chemical_formula_sum            'C65 H71 Mn N2 O2 P3 S3 Si3'
_chemical_formula_weight         1240.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3961(4)
_cell_length_b                   17.5818(2)
_cell_length_c                   28.1908(4)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      75.09
_cell_measurement_theta_min      4.09
_cell_volume                     13578.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            87154
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.995
_diffrn_reflns_theta_min         3.373
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13957
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+5.1701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12701
_reflns_number_total             13957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13837_si_006.cif
_cod_data_source_block           ic19003
_cod_database_code               4134842
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.764
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.70397(2) 0.97015(2) 0.17344(2) 0.03072(9) Uani 1 1 d . . . . .
S1 S 0.63392(2) 0.89727(3) 0.15859(2) 0.03879(11) Uani 1 1 d . . . . .
S2 S 0.74408(2) 1.01441(3) 0.10520(2) 0.03782(11) Uani 1 1 d . . . . .
S3 S 0.75547(2) 0.96369(3) 0.23945(2) 0.03893(12) Uani 1 1 d . . . . .
P1 P 0.74135(2) 0.85772(2) 0.15402(2) 0.02790(10) Uani 1 1 d . . . . .
Si1 Si 0.54623(2) 0.76419(4) 0.17327(2) 0.04106(13) Uani 1 1 d . . . . .
Si2 Si 0.79460(2) 1.04228(4) 0.00026(2) 0.04404(14) Uani 1 1 d . . . . .
Si3 Si 0.84436(3) 0.93598(5) 0.31937(2) 0.06076(19) Uani 1 1 d . . . . .
N1 N 0.67474(7) 1.05575(12) 0.18723(7) 0.0516(4) Uani 1 1 d D . . . .
O1 O 0.65614(14) 1.10819(19) 0.19330(15) 0.0800(9) Uani 0.721(6) 1 d D U P A 1
O1' O 0.6464(3) 1.0842(5) 0.2170(3) 0.0800(9) Uani 0.279(6) 1 d D . P A 2
C1 C 0.69968(6) 0.77900(10) 0.16183(6) 0.0311(3) Uani 1 1 d . . . . .
C2 C 0.71348(8) 0.70340(12) 0.16739(8) 0.0420(4) Uani 1 1 d . . . . .
H2 H 0.7471 0.6900 0.1673 0.050 Uiso 1 1 calc R U . . .
C3 C 0.67836(9) 0.64789(12) 0.17310(9) 0.0486(5) Uani 1 1 d . . . . .
H3 H 0.6875 0.5961 0.1768 0.058 Uiso 1 1 calc R U . . .
C4 C 0.62959(8) 0.66865(12) 0.17331(8) 0.0439(5) Uani 1 1 d . . . . .
H4 H 0.6057 0.6298 0.1766 0.053 Uiso 1 1 calc R U . . .
C5 C 0.61373(7) 0.74364(11) 0.16886(6) 0.0340(4) Uani 1 1 d . . . . .
C6 C 0.65003(6) 0.80014(10) 0.16307(6) 0.0295(3) Uani 1 1 d . . . . .
C7 C 0.53126(9) 0.83375(16) 0.22137(9) 0.0549(6) Uani 1 1 d . . . . .
H7A H 0.5440 0.8840 0.2129 0.082 Uiso 1 1 calc R U . . .
H7B H 0.5461 0.8169 0.2512 0.082 Uiso 1 1 calc R U . . .
H7C H 0.4958 0.8368 0.2252 0.082 Uiso 1 1 calc R U . . .
C8 C 0.51498(10) 0.67285(17) 0.18955(11) 0.0650(7) Uani 1 1 d . . . . .
H8A H 0.4798 0.6818 0.1927 0.098 Uiso 1 1 calc R U . . .
H8B H 0.5280 0.6541 0.2197 0.098 Uiso 1 1 calc R U . . .
H8C H 0.5208 0.6349 0.1647 0.098 Uiso 1 1 calc R U . . .
C9 C 0.52201(9) 0.79573(19) 0.11469(9) 0.0629(7) Uani 1 1 d . . . . .
H9A H 0.4870 0.8065 0.1175 0.094 Uiso 1 1 calc R U . . .
H9B H 0.5271 0.7554 0.0912 0.094 Uiso 1 1 calc R U . . .
H9C H 0.5392 0.8419 0.1046 0.094 Uiso 1 1 calc R U . . .
C10 C 0.76227(6) 0.86123(10) 0.09309(6) 0.0318(4) Uani 1 1 d . . . . .
C11 C 0.77617(8) 0.79742(11) 0.06685(7) 0.0392(4) Uani 1 1 d . . . . .
H11 H 0.7730 0.7479 0.0800 0.047 Uiso 1 1 calc R U . . .
C12 C 0.79462(8) 0.80686(13) 0.02156(7) 0.0445(5) Uani 1 1 d . . . . .
H12 H 0.8040 0.7638 0.0033 0.053 Uiso 1 1 calc R U . . .
C13 C 0.79940(7) 0.87947(13) 0.00297(7) 0.0415(4) Uani 1 1 d . . . . .
H13 H 0.8127 0.8850 -0.0280 0.050 Uiso 1 1 calc R U . . .
C14 C 0.78557(7) 0.94485(12) 0.02775(7) 0.0361(4) Uani 1 1 d . . . . .
C15 C 0.76562(6) 0.93492(10) 0.07359(6) 0.0315(3) Uani 1 1 d . . . . .
C16 C 0.83865(13) 1.1004(2) 0.03585(13) 0.0860(11) Uani 1 1 d . . . . .
H16A H 0.8435 1.1498 0.0205 0.129 Uiso 1 1 calc R U . . .
H16B H 0.8700 1.0736 0.0379 0.129 Uiso 1 1 calc R U . . .
H16C H 0.8256 1.1081 0.0678 0.129 Uiso 1 1 calc R U . . .
C17 C 0.82085(13) 1.0279(2) -0.06030(11) 0.0776(10) Uani 1 1 d . . . . .
H17A H 0.8016 0.9896 -0.0773 0.116 Uiso 1 1 calc R U . . .
H17B H 0.8547 1.0104 -0.0575 0.116 Uiso 1 1 calc R U . . .
H17C H 0.8200 1.0760 -0.0778 0.116 Uiso 1 1 calc R U . . .
C18 C 0.73670(10) 1.09581(15) -0.00754(9) 0.0561(6) Uani 1 1 d . . . . .
H18A H 0.7430 1.1422 -0.0258 0.084 Uiso 1 1 calc R U . . .
H18B H 0.7235 1.1094 0.0236 0.084 Uiso 1 1 calc R U . . .
H18C H 0.7131 1.0641 -0.0246 0.084 Uiso 1 1 calc R U . . .
C19 C 0.79369(6) 0.84066(11) 0.19176(6) 0.0320(4) Uani 1 1 d . . . . .
C20 C 0.82827(7) 0.78461(12) 0.18292(8) 0.0404(4) Uani 1 1 d . . . . .
H20 H 0.8258 0.7539 0.1553 0.048 Uiso 1 1 calc R U . . .
C21 C 0.86627(8) 0.77362(13) 0.21453(9) 0.0484(5) Uani 1 1 d . . . . .
H21 H 0.8903 0.7359 0.2086 0.058 Uiso 1 1 calc R U . . .
C22 C 0.86881(8) 0.81794(14) 0.25467(8) 0.0476(5) Uani 1 1 d . . . . .
H22 H 0.8945 0.8089 0.2765 0.057 Uiso 1 1 calc R U . . .
C23 C 0.83519(8) 0.87594(12) 0.26490(7) 0.0413(4) Uani 1 1 d . . . . .
C24 C 0.79713(6) 0.88799(11) 0.23154(7) 0.0333(4) Uani 1 1 d . . . . .
C25 C 0.8657(2) 1.0320(3) 0.30191(15) 0.1124(16) Uani 1 1 d . . . . .
H25A H 0.8452 1.0513 0.2761 0.169 Uiso 1 1 calc R U . . .
H25B H 0.8996 1.0290 0.2912 0.169 Uiso 1 1 calc R U . . .
H25C H 0.8635 1.0663 0.3292 0.169 Uiso 1 1 calc R U . . .
C26 C 0.78871(15) 0.9446(3) 0.35672(11) 0.0997(13) Uani 1 1 d . . . . .
H26A H 0.7974 0.9673 0.3873 0.150 Uiso 1 1 calc R U . . .
H26B H 0.7746 0.8940 0.3619 0.150 Uiso 1 1 calc R U . . .
H26C H 0.7648 0.9770 0.3406 0.150 Uiso 1 1 calc R U . . .
C27 C 0.89300(16) 0.8909(3) 0.35665(13) 0.1084(15) Uani 1 1 d . . . . .
H27A H 0.8973 0.9203 0.3859 0.163 Uiso 1 1 calc R U . . .
H27B H 0.9238 0.8900 0.3390 0.163 Uiso 1 1 calc R U . . .
H27C H 0.8834 0.8387 0.3646 0.163 Uiso 1 1 calc R U . . .
P2 P 0.93914(2) 1.26839(3) -0.09630(2) 0.03220(11) Uani 1 1 d . . . . .
P3 P 1.02590(2) 1.19072(3) -0.05716(2) 0.03383(11) Uani 1 1 d . . . . .
N2 N 0.97076(6) 1.20577(9) -0.07064(6) 0.0388(3) Uani 1 1 d . . . . .
C28 C 0.90305(7) 1.22489(13) -0.14182(7) 0.0429(5) Uani 1 1 d . . . . .
C29 C 0.89254(11) 1.14760(17) -0.13863(9) 0.0647(7) Uani 1 1 d . . . . .
H29 H 0.9062 1.1175 -0.1140 0.078 Uiso 1 1 calc R U . . .
C30 C 0.86168(17) 1.1155(3) -0.17218(11) 0.0991(13) Uani 1 1 d . U . . .
H30 H 0.8539 1.0630 -0.1701 0.119 Uiso 1 1 calc R U . . .
C31 C 0.84240(14) 1.1579(3) -0.20811(11) 0.1022(13) Uani 1 1 d . U . . .
H31 H 0.8215 1.1346 -0.2307 0.123 Uiso 1 1 calc R U . . .
C32 C 0.85296(11) 1.2336(2) -0.21186(9) 0.0771(10) Uani 1 1 d . . . . .
H32 H 0.8394 1.2629 -0.2369 0.093 Uiso 1 1 calc R U . . .
C33 C 0.88370(9) 1.26748(18) -0.17880(8) 0.0565(6) Uani 1 1 d . . . . .
H33 H 0.8915 1.3199 -0.1815 0.068 Uiso 1 1 calc R U . . .
C34 C 0.97357(7) 1.34394(11) -0.12346(7) 0.0379(4) Uani 1 1 d . . . . .
C35 C 0.99713(8) 1.33106(14) -0.16673(8) 0.0458(5) Uani 1 1 d . . . . .
H35 H 0.9925 1.2843 -0.1830 0.055 Uiso 1 1 calc R U . . .
C36 C 1.02726(9) 1.38662(17) -0.18592(10) 0.0592(6) Uani 1 1 d . . . . .
H36 H 1.0431 1.3780 -0.2154 0.071 Uiso 1 1 calc R U . . .
C37 C 1.03409(11) 1.45421(17) -0.16220(12) 0.0689(8) Uani 1 1 d . . . . .
H37 H 1.0548 1.4921 -0.1753 0.083 Uiso 1 1 calc R U . . .
C38 C 1.01097(12) 1.46727(15) -0.11958(13) 0.0721(8) Uani 1 1 d . . . . .
H38 H 1.0159 1.5142 -0.1036 0.087 Uiso 1 1 calc R U . . .
C39 C 0.98053(9) 1.41252(14) -0.09963(10) 0.0541(5) Uani 1 1 d . . . . .
H39 H 0.9647 1.4218 -0.0702 0.065 Uiso 1 1 calc R U . . .
C40 C 0.89858(7) 1.31096(12) -0.05388(7) 0.0387(4) Uani 1 1 d . . . . .
C41 C 0.90528(9) 1.29749(17) -0.00621(8) 0.0549(6) Uani 1 1 d . . . . .
H41 H 0.9304 1.2640 0.0041 0.066 Uiso 1 1 calc R U . . .
C42 C 0.87528(11) 1.3330(2) 0.02688(9) 0.0693(8) Uani 1 1 d . . . . .
H42 H 0.8798 1.3232 0.0597 0.083 Uiso 1 1 calc R U . . .
C43 C 0.83949(10) 1.38174(17) 0.01255(11) 0.0656(7) Uani 1 1 d . . . . .
H43 H 0.8203 1.4080 0.0353 0.079 Uiso 1 1 calc R U . . .
C44 C 0.83135(13) 1.3926(2) -0.03494(12) 0.0859(11) Uani 1 1 d . . . . .
H44 H 0.8055 1.4248 -0.0450 0.103 Uiso 1 1 calc R U . . .
C45 C 0.86055(11) 1.3572(2) -0.06828(10) 0.0749(9) Uani 1 1 d . . . . .
H45 H 0.8545 1.3647 -0.1011 0.090 Uiso 1 1 calc R U . . .
C46 C 1.06200(7) 1.27508(12) -0.04952(7) 0.0386(4) Uani 1 1 d . . . . .
C47 C 1.05415(10) 1.32025(16) -0.00954(9) 0.0575(6) Uani 1 1 d . . . . .
H47 H 1.0320 1.3042 0.0144 0.069 Uiso 1 1 calc R U . . .
C48 C 1.07882(12) 1.38861(18) -0.00495(11) 0.0729(8) Uani 1 1 d . . . . .
H48 H 1.0734 1.4198 0.0221 0.087 Uiso 1 1 calc R U . . .
C49 C 1.11140(11) 1.41154(18) -0.03973(13) 0.0732(8) Uani 1 1 d . . . . .
H49 H 1.1286 1.4581 -0.0362 0.088 Uiso 1 1 calc R U . . .
C50 C 1.11904(9) 1.36753(16) -0.07916(11) 0.0625(7) Uani 1 1 d . . . . .
H50 H 1.1412 1.3839 -0.1030 0.075 Uiso 1 1 calc R U . . .
C51 C 1.09436(8) 1.29901(13) -0.08439(8) 0.0457(5) Uani 1 1 d . . . . .
H51 H 1.0996 1.2686 -0.1118 0.055 Uiso 1 1 calc R U . . .
C52 C 1.02715(8) 1.14172(13) -0.00104(7) 0.0435(5) Uani 1 1 d . . . . .
C53 C 1.06871(10) 1.14262(18) 0.02719(9) 0.0613(7) Uani 1 1 d . . . . .
H53 H 1.0968 1.1700 0.0172 0.074 Uiso 1 1 calc R U . . .
C54 C 1.06919(12) 1.1035(2) 0.07001(10) 0.0734(9) Uani 1 1 d . . . . .
H54 H 1.0976 1.1043 0.0894 0.088 Uiso 1 1 calc R U . . .
C55 C 1.02885(13) 1.06360(17) 0.08435(10) 0.0714(9) Uani 1 1 d . . . . .
H55 H 1.0296 1.0364 0.1134 0.086 Uiso 1 1 calc R U . . .
C56 C 0.98770(13) 1.06267(16) 0.05721(10) 0.0690(8) Uani 1 1 d . . . . .
H56 H 0.9599 1.0352 0.0677 0.083 Uiso 1 1 calc R U . . .
C57 C 0.98606(10) 1.10188(13) 0.01392(9) 0.0528(5) Uani 1 1 d . . . . .
H57 H 0.9573 1.1012 -0.0049 0.063 Uiso 1 1 calc R U . . .
C58 C 1.05423(7) 1.13135(11) -0.10137(7) 0.0347(4) Uani 1 1 d . . . . .
C59 C 1.10035(7) 1.09954(12) -0.09440(7) 0.0396(4) Uani 1 1 d . . . . .
H59 H 1.1179 1.1099 -0.0661 0.048 Uiso 1 1 calc R U . . .
C60 C 1.12056(7) 1.05290(12) -0.12882(8) 0.0423(4) Uani 1 1 d . . . . .
H60 H 1.1518 1.0310 -0.1238 0.051 Uiso 1 1 calc R U . . .
C61 C 1.09554(9) 1.03818(12) -0.17023(8) 0.0437(5) Uani 1 1 d . . . . .
H61 H 1.1097 1.0065 -0.1938 0.052 Uiso 1 1 calc R U . . .
C62 C 1.04994(9) 1.06945(13) -0.17753(8) 0.0485(5) Uani 1 1 d . . . . .
H62 H 1.0328 1.0593 -0.2061 0.058 Uiso 1 1 calc R U . . .
C63 C 1.02904(8) 1.11582(12) -0.14308(7) 0.0429(4) Uani 1 1 d . . . . .
H63 H 0.9975 1.1369 -0.1481 0.051 Uiso 1 1 calc R U . . .
O2 O 0.6864(3) 1.1596(5) 0.3539(4) 0.158(2) Uani 0.5 1 d D U P B 1
C64 C 0.6264(4) 1.0937(8) 0.3068(4) 0.162(5) Uani 0.5 1 d D U P B 1
H64A H 0.6174 1.0617 0.3338 0.242 Uiso 0.5 1 calc R U P B 1
H64B H 0.6234 1.0643 0.2774 0.242 Uiso 0.5 1 calc R U P B 1
H64C H 0.6047 1.1379 0.3054 0.242 Uiso 0.5 1 calc R U P B 1
C65 C 0.6786(4) 1.1203(6) 0.3124(4) 0.119(3) Uani 0.5 1 d D U P B 1
H65A H 0.7005 1.0756 0.3116 0.142 Uiso 0.5 1 calc R U P B 1
H65B H 0.6871 1.1534 0.2853 0.142 Uiso 0.5 1 calc R U P B 1
C66 C 0.7335(4) 1.1962(8) 0.3433(4) 0.138(4) Uani 0.5 1 d D U P B 1
H66A H 0.7311 1.2341 0.3175 0.166 Uiso 0.5 1 calc R U P B 1
H66B H 0.7596 1.1589 0.3362 0.166 Uiso 0.5 1 calc R U P B 1
C67 C 0.7394(7) 1.2318(8) 0.3905(4) 0.193(6) Uani 0.5 1 d D U P B 1
H67A H 0.7073 1.2381 0.4054 0.289 Uiso 0.5 1 calc R U P B 1
H67B H 0.7550 1.2817 0.3869 0.289 Uiso 0.5 1 calc R U P B 1
H67C H 0.7599 1.1993 0.4105 0.289 Uiso 0.5 1 calc R U P B 1
O3 O 0.7257(3) 1.1675(5) 0.2977(4) 0.158(2) Uani 0.5 1 d . . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn P1 178.86(7) . . ?
N1 Mn S3 98.11(7) . . ?
P1 Mn S3 83.027(18) . . ?
N1 Mn S1 97.78(7) . . ?
P1 Mn S1 81.476(18) . . ?
S3 Mn S1 127.54(2) . . ?
N1 Mn S2 96.39(7) . . ?
P1 Mn S2 83.172(18) . . ?
S3 Mn S2 112.69(2) . . ?
S1 Mn S2 114.70(2) . . ?
C6 S1 Mn 108.10(6) . . ?
C15 S2 Mn 107.98(6) . . ?
C24 S3 Mn 109.01(6) . . ?
C1 P1 C19 107.57(8) . . ?
C1 P1 C10 109.96(8) . . ?
C19 P1 C10 108.19(8) . . ?
C1 P1 Mn 110.43(6) . . ?
C19 P1 Mn 110.88(6) . . ?
C10 P1 Mn 109.77(6) . . ?
C9 Si1 C7 111.68(13) . . ?
C9 Si1 C8 107.98(14) . . ?
C7 Si1 C8 106.38(13) . . ?
C9 Si1 C5 110.32(10) . . ?
C7 Si1 C5 112.79(10) . . ?
C8 Si1 C5 107.40(12) . . ?
C18 Si2 C17 106.81(13) . . ?
C18 Si2 C16 109.73(17) . . ?
C17 Si2 C16 108.38(18) . . ?
C18 Si2 C14 113.24(10) . . ?
C17 Si2 C14 107.50(12) . . ?
C16 Si2 C14 110.96(12) . . ?
C25 Si3 C26 109.5(2) . . ?
C25 Si3 C27 108.1(2) . . ?
C26 Si3 C27 107.5(2) . . ?
C25 Si3 C23 109.67(14) . . ?
C26 Si3 C23 113.50(16) . . ?
C27 Si3 C23 108.39(16) . . ?
O1 N1 Mn 176.3(3) . . ?
O1' N1 Mn 141.2(5) . . ?
C2 C1 C6 120.75(17) . . ?
C2 C1 P1 125.02(15) . . ?
C6 C1 P1 114.22(13) . . ?
C3 C2 C1 120.0(2) . . ?
C2 C3 C4 119.1(2) . . ?
C3 C4 C5 123.34(19) . . ?
C4 C5 C6 117.09(18) . . ?
C4 C5 Si1 118.71(15) . . ?
C6 C5 Si1 124.16(14) . . ?
C1 C6 C5 119.70(17) . . ?
C1 C6 S1 119.57(13) . . ?
C5 C6 S1 120.72(14) . . ?
C11 C10 C15 120.91(16) . . ?
C11 C10 P1 124.13(14) . . ?
C15 C10 P1 114.92(13) . . ?
C12 C11 C10 119.48(19) . . ?
C11 C12 C13 119.6(2) . . ?
C12 C13 C14 122.88(18) . . ?
C13 C14 C15 117.40(18) . . ?
C13 C14 Si2 120.22(14) . . ?
C15 C14 Si2 122.37(15) . . ?
C10 C15 C14 119.65(17) . . ?
C10 C15 S2 120.70(13) . . ?
C14 C15 S2 119.64(14) . . ?
C20 C19 C24 121.29(17) . . ?
C20 C19 P1 123.51(15) . . ?
C24 C19 P1 115.20(13) . . ?
C21 C20 C19 119.8(2) . . ?
C22 C21 C20 119.2(2) . . ?
C21 C22 C23 123.17(19) . . ?
C22 C23 C24 117.00(19) . . ?
C22 C23 Si3 119.19(16) . . ?
C24 C23 Si3 123.73(16) . . ?
C19 C24 C23 119.44(18) . . ?
C19 C24 S3 120.35(14) . . ?
C23 C24 S3 120.19(15) . . ?
N2 P2 C28 109.50(11) . . ?
N2 P2 C40 109.00(9) . . ?
C28 P2 C40 108.27(9) . . ?
N2 P2 C34 115.00(9) . . ?
C28 P2 C34 107.43(10) . . ?
C40 P2 C34 107.45(10) . . ?
N2 P3 C46 114.65(9) . . ?
N2 P3 C58 110.02(9) . . ?
C46 P3 C58 108.94(9) . . ?
N2 P3 C52 108.02(9) . . ?
C46 P3 C52 106.22(10) . . ?
C58 P3 C52 108.80(9) . . ?
P2 N2 P3 138.81(11) . . ?
C33 C28 C29 119.7(2) . . ?
C33 C28 P2 121.21(18) . . ?
C29 C28 P2 118.99(19) . . ?
C30 C29 C28 118.6(3) . . ?
C31 C30 C29 121.3(3) . . ?
C30 C31 C32 120.5(3) . . ?
C31 C32 C33 119.6(3) . . ?
C28 C33 C32 120.2(3) . . ?
C39 C34 C35 119.8(2) . . ?
C39 C34 P2 120.35(17) . . ?
C35 C34 P2 119.56(16) . . ?
C36 C35 C34 120.0(2) . . ?
C37 C36 C35 119.9(3) . . ?
C36 C37 C38 120.3(2) . . ?
C37 C38 C39 120.8(3) . . ?
C38 C39 C34 119.0(3) . . ?
C41 C40 C45 119.2(2) . . ?
C41 C40 P2 119.72(16) . . ?
C45 C40 P2 121.05(17) . . ?
C40 C41 C42 119.9(2) . . ?
C43 C42 C41 120.5(3) . . ?
C42 C43 C44 119.6(2) . . ?
C43 C44 C45 120.5(3) . . ?
C44 C45 C40 120.1(3) . . ?
C51 C46 C47 119.8(2) . . ?
C51 C46 P3 121.11(16) . . ?
C47 C46 P3 118.83(17) . . ?
C48 C47 C46 119.6(3) . . ?
C47 C48 C49 120.0(3) . . ?
C50 C49 C48 120.5(3) . . ?
C49 C50 C51 120.1(3) . . ?
C46 C51 C50 119.9(2) . . ?
C53 C52 C57 119.7(2) . . ?
C53 C52 P3 120.87(18) . . ?
C57 C52 P3 119.45(18) . . ?
C52 C53 C54 120.0(3) . . ?
C55 C54 C53 120.1(3) . . ?
C56 C55 C54 120.5(2) . . ?
C55 C56 C57 120.6(3) . . ?
C52 C57 C56 119.0(3) . . ?
C63 C58 C59 119.32(18) . . ?
C63 C58 P3 119.02(15) . . ?
C59 C58 P3 121.65(15) . . ?
C60 C59 C58 120.01(19) . . ?
C61 C60 C59 120.37(19) . . ?
C60 C61 C62 120.10(19) . . ?
C61 C62 C63 120.1(2) . . ?
C58 C63 C62 120.07(19) . . ?
C65 O2 C66 100.7(9) . . ?
O2 C65 C64 113.2(10) . . ?
O2 C66 C67 95.7(10) . . ?
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
Mn N1 1.748(2) . ?
Mn P1 2.2925(5) . ?
Mn S3 2.3383(5) . ?
Mn S1 2.3451(5) . ?
Mn S2 2.3481(5) . ?
S1 C6 1.7682(18) . ?
S2 C15 1.7592(19) . ?
S3 C24 1.7675(19) . ?
P1 C1 1.8075(18) . ?
P1 C19 1.8106(18) . ?
P1 C10 1.8118(18) . ?
Si1 C9 1.864(3) . ?
Si1 C7 1.872(2) . ?
Si1 C8 1.877(3) . ?
Si1 C5 1.888(2) . ?
Si2 C18 1.858(2) . ?
Si2 C17 1.870(3) . ?
Si2 C16 1.872(3) . ?
Si2 C14 1.897(2) . ?
Si3 C25 1.852(4) . ?
Si3 C26 1.859(4) . ?
Si3 C27 1.873(4) . ?
Si3 C23 1.880(2) . ?
N1 O1 1.067(3) . ?
N1 O1' 1.248(7) . ?
C1 C2 1.391(3) . ?
C1 C6 1.411(2) . ?
C2 C3 1.380(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.415(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.410(3) . ?
C11 C12 1.383(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.414(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.400(3) . ?
C20 C21 1.384(3) . ?
C21 C22 1.376(3) . ?
C22 C23 1.404(3) . ?
C23 C24 1.420(3) . ?
P2 N2 1.5766(17) . ?
P2 C28 1.792(2) . ?
P2 C40 1.7958(19) . ?
P2 C34 1.800(2) . ?
P3 N2 1.5802(17) . ?
P3 C46 1.796(2) . ?
P3 C58 1.8014(19) . ?
P3 C52 1.802(2) . ?
C28 C33 1.389(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.388(4) . ?
C30 C31 1.364(7) . ?
C31 C32 1.366(6) . ?
C32 C33 1.390(4) . ?
C34 C39 1.393(3) . ?
C34 C35 1.399(3) . ?
C35 C36 1.389(3) . ?
C36 C37 1.376(4) . ?
C37 C38 1.378(5) . ?
C38 C39 1.392(4) . ?
C40 C41 1.377(3) . ?
C40 C45 1.383(3) . ?
C41 C42 1.391(3) . ?
C42 C43 1.364(4) . ?
C43 C44 1.371(5) . ?
C44 C45 1.382(4) . ?
C46 C51 1.389(3) . ?
C46 C47 1.395(3) . ?
C47 C48 1.385(4) . ?
C48 C49 1.386(5) . ?
C49 C50 1.371(5) . ?
C50 C51 1.389(3) . ?
C52 C53 1.389(4) . ?
C52 C57 1.391(3) . ?
C53 C54 1.390(4) . ?
C54 C55 1.369(5) . ?
C55 C56 1.362(5) . ?
C56 C57 1.403(4) . ?
C58 C63 1.390(3) . ?
C58 C59 1.396(3) . ?
C59 C60 1.386(3) . ?
C60 C61 1.378(3) . ?
C61 C62 1.380(3) . ?
C62 C63 1.391(3) . ?
O2 C65 1.375(8) . ?
O2 C66 1.471(9) . ?
C64 C65 1.511(9) . ?
C66 C67 1.479(9) . ?
