# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ic16468
_database_code_depnum_ccdc_archive 'CCDC 1821463'
loop_
_audit_author_name
_audit_author_address
' Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H59 Mn O2 P2 S3 Si3'
_chemical_formula_weight         977.29

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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7101(5)
_cell_length_b                   26.1516(12)
_cell_length_c                   15.7091(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.9222(11)
_cell_angle_gamma                90
_cell_volume                     5214.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4974
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.59

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.539
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7241
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33242
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11969
_reflns_number_gt                9318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+2.6781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11969
_refine_ls_number_parameters     560
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.003
_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_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 0.79456(3) 0.16076(2) 0.46227(3) 0.02462(12) Uani 1 1 d . . . . .
S1 S 0.72506(6) 0.24555(3) 0.44096(5) 0.03007(18) Uani 1 1 d . . . . .
S2 S 0.80048(6) 0.13390(3) 0.60855(5) 0.03340(19) Uani 1 1 d . . . . .
S3 S 0.75812(6) 0.10626(4) 0.34438(5) 0.0374(2) Uani 1 1 d . . . . .
P1 P 0.62043(6) 0.14557(3) 0.48181(5) 0.02358(17) Uani 1 1 d . . . . .
P2 P 1.05350(6) 0.17212(3) 0.47356(5) 0.02996(19) Uani 1 1 d . . . . .
Si1 Si 0.62291(7) 0.35975(4) 0.49596(7) 0.0386(2) Uani 1 1 d . . . . .
Si2 Si 0.79046(8) 0.05255(4) 0.77788(6) 0.0399(2) Uani 1 1 d . . . . .
Si3 Si 0.65925(8) 0.07531(5) 0.14783(7) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.94200(16) 0.16982(9) 0.43842(14) 0.0368(5) Uani 1 1 d . . . . .
C1 C 0.5606(2) 0.20221(12) 0.52120(18) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.4715(2) 0.20216(13) 0.5691(2) 0.0348(7) Uani 1 1 d . . . . .
H2 H 0.441149 0.170756 0.585778 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4277(3) 0.24787(14) 0.5921(2) 0.0406(8) Uani 1 1 d . . . . .
H3 H 0.366655 0.248277 0.624560 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4734(2) 0.29354(13) 0.5675(2) 0.0377(8) Uani 1 1 d . . . . .
H4 H 0.441453 0.324779 0.583006 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5645(2) 0.29561(12) 0.5208(2) 0.0315(7) Uani 1 1 d . . . . .
C6 C 0.6088(2) 0.24829(12) 0.49838(18) 0.0256(6) Uani 1 1 d . . . . .
C7 C 0.6288(3) 0.37016(16) 0.3793(3) 0.0579(11) Uani 1 1 d . . . . .
H7A H 0.649053 0.405641 0.368483 0.087 Uiso 1 1 calc R U . . .
H7B H 0.559444 0.363351 0.351413 0.087 Uiso 1 1 calc R U . . .
H7C H 0.680926 0.346986 0.356368 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5368(3) 0.41074(15) 0.5389(3) 0.0624(12) Uani 1 1 d . . . . .
H8A H 0.535620 0.407350 0.600978 0.094 Uiso 1 1 calc R U . . .
H8B H 0.465141 0.407115 0.513604 0.094 Uiso 1 1 calc R U . . .
H8C H 0.564691 0.444434 0.524621 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7560(3) 0.36603(16) 0.5509(3) 0.0565(11) Uani 1 1 d . . . . .
H9A H 0.749990 0.362056 0.612499 0.085 Uiso 1 1 calc R U . . .
H9B H 0.785093 0.399830 0.538986 0.085 Uiso 1 1 calc R U . . .
H9C H 0.802670 0.339511 0.530070 0.085 Uiso 1 1 calc R U . . .
C10 C 0.6077(2) 0.09488(11) 0.55786(18) 0.0254(6) Uani 1 1 d . . . . .
C11 C 0.5227(2) 0.06139(12) 0.5588(2) 0.0309(7) Uani 1 1 d . . . . .
H11 H 0.468098 0.062632 0.515245 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5191(3) 0.02638(12) 0.6242(2) 0.0346(7) Uani 1 1 d . . . . .
H12 H 0.462201 0.002889 0.625818 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5988(3) 0.02566(12) 0.6874(2) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.593758 0.001896 0.732740 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6861(2) 0.05791(12) 0.68820(19) 0.0300(7) Uani 1 1 d . . . . .
C15 C 0.6914(2) 0.09266(11) 0.61988(18) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.8080(4) 0.11476(18) 0.8334(3) 0.0712(13) Uani 1 1 d . . . . .
H16A H 0.850916 0.109879 0.886356 0.107 Uiso 1 1 calc R U . . .
H16B H 0.738951 0.128474 0.846600 0.107 Uiso 1 1 calc R U . . .
H16C H 0.843382 0.138827 0.796498 0.107 Uiso 1 1 calc R U . . .
C17 C 0.9173(3) 0.0292(2) 0.7393(3) 0.0688(13) Uani 1 1 d . . . . .
H17A H 0.947123 0.055132 0.702453 0.103 Uiso 1 1 calc R U . . .
H17B H 0.905336 -0.002485 0.706876 0.103 Uiso 1 1 calc R U . . .
H17C H 0.966567 0.022578 0.788073 0.103 Uiso 1 1 calc R U . . .
C18 C 0.7430(3) 0.00536(19) 0.8563(3) 0.0669(13) Uani 1 1 d . . . . .
H18A H 0.739709 -0.028688 0.830290 0.100 Uiso 1 1 calc R U . . .
H18B H 0.672618 0.015280 0.873149 0.100 Uiso 1 1 calc R U . . .
H18C H 0.791606 0.004718 0.906774 0.100 Uiso 1 1 calc R U . . .
C19 C 0.5547(2) 0.12790(11) 0.38220(18) 0.0242(6) Uani 1 1 d . . . . .
C20 C 0.4467(2) 0.13240(12) 0.36515(19) 0.0314(7) Uani 1 1 d . . . . .
H20 H 0.403108 0.145840 0.407145 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4034(2) 0.11738(13) 0.2876(2) 0.0338(7) Uani 1 1 d . . . . .
H21 H 0.329592 0.119843 0.275536 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4690(2) 0.09843(12) 0.22658(19) 0.0327(7) Uani 1 1 d . . . . .
H22 H 0.437937 0.087910 0.173141 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5777(2) 0.09416(12) 0.24000(19) 0.0302(7) Uani 1 1 d . . . . .
C24 C 0.6210(2) 0.10898(11) 0.32070(18) 0.0264(6) Uani 1 1 d . . . . .
C25 C 0.7307(4) 0.1323(2) 0.1115(3) 0.0808(16) Uani 1 1 d . . . . .
H25A H 0.777912 0.144961 0.158054 0.121 Uiso 1 1 calc R U . . .
H25B H 0.679953 0.159046 0.094324 0.121 Uiso 1 1 calc R U . . .
H25C H 0.772065 0.123047 0.062813 0.121 Uiso 1 1 calc R U . . .
C26 C 0.7515(4) 0.0220(2) 0.1737(4) 0.0966(19) Uani 1 1 d . . . . .
H26A H 0.763222 0.002359 0.121923 0.145 Uiso 1 1 calc R U . . .
H26B H 0.721303 -0.000385 0.216162 0.145 Uiso 1 1 calc R U . . .
H26C H 0.818718 0.035824 0.196762 0.145 Uiso 1 1 calc R U . . .
C27 C 0.5669(4) 0.0537(3) 0.0597(3) 0.098(2) Uani 1 1 d . . . . .
H27A H 0.519504 0.081840 0.042588 0.147 Uiso 1 1 calc R U . . .
H27B H 0.525530 0.024724 0.079081 0.147 Uiso 1 1 calc R U . . .
H27C H 0.607029 0.043185 0.011052 0.147 Uiso 1 1 calc R U . . .
C28 C 1.0617(2) 0.20647(12) 0.57197(19) 0.0287(7) Uani 1 1 d . . . . .
C29 C 0.9867(3) 0.24407(13) 0.5849(2) 0.0385(8) Uani 1 1 d . . . . .
H29 H 0.932078 0.250385 0.542613 0.046 Uiso 1 1 calc R U . . .
C30 C 0.9920(3) 0.27213(15) 0.6594(3) 0.0528(10) Uani 1 1 d . . . . .
H30 H 0.940641 0.297649 0.668530 0.063 Uiso 1 1 calc R U . . .
C31 C 1.0709(3) 0.26338(16) 0.7200(3) 0.0556(11) Uani 1 1 d . . . . .
H31 H 1.073244 0.282501 0.771527 0.067 Uiso 1 1 calc R U . . .
C32 C 1.1467(3) 0.22727(16) 0.7073(2) 0.0485(9) Uani 1 1 d . . . . .
H32 H 1.202243 0.222107 0.749196 0.058 Uiso 1 1 calc R U . . .
C33 C 1.1424(3) 0.19820(14) 0.6331(2) 0.0408(8) Uani 1 1 d . . . . .
H33 H 1.194278 0.172864 0.624430 0.049 Uiso 1 1 calc R U . . .
C34 C 1.1322(2) 0.20413(13) 0.3979(2) 0.0333(7) Uani 1 1 d . . . . .
C35 C 1.2242(3) 0.22854(14) 0.4236(2) 0.0404(8) Uani 1 1 d . . . . .
H35 H 1.245160 0.229954 0.482450 0.049 Uiso 1 1 calc R U . . .
C36 C 1.2864(3) 0.25103(16) 0.3645(3) 0.0542(10) Uani 1 1 d . . . . .
H36 H 1.350325 0.267492 0.382679 0.065 Uiso 1 1 calc R U . . .
C37 C 1.2558(3) 0.24954(17) 0.2794(3) 0.0561(11) Uani 1 1 d . . . . .
H37 H 1.297881 0.265520 0.238845 0.067 Uiso 1 1 calc R U . . .
C38 C 1.1655(3) 0.22529(18) 0.2533(2) 0.0581(11) Uani 1 1 d . . . . .
H38 H 1.145108 0.224362 0.194329 0.070 Uiso 1 1 calc R U . . .
C39 C 1.1025(3) 0.20181(16) 0.3114(2) 0.0485(9) Uani 1 1 d . . . . .
H39 H 1.039964 0.184417 0.292490 0.058 Uiso 1 1 calc R U . . .
C40 C 1.1095(3) 0.10998(13) 0.4918(2) 0.0369(8) Uani 1 1 d . . . . .
C41 C 1.1886(3) 0.09164(14) 0.4450(2) 0.0453(9) Uani 1 1 d . . . . .
H41 H 1.215492 0.112464 0.401601 0.054 Uiso 1 1 calc R U . . .
C42 C 1.2305(3) 0.04371(15) 0.4591(3) 0.0564(11) Uani 1 1 d . . . . .
H42 H 1.280105 0.030628 0.421477 0.068 Uiso 0.622(12) 1 calc R U P A 1
H42' H 1.295354 0.034018 0.436288 0.068 Uiso 0.378(12) 1 calc R U P A 2
C43 C 1.2023(11) 0.0149(7) 0.5258(11) 0.055(3) Uani 0.622(12) 1 d . U P A 1
H43 H 1.232635 -0.017883 0.536132 0.066 Uiso 0.622(12) 1 calc R U P A 1
C44 C 1.1288(8) 0.0342(4) 0.5780(8) 0.068(3) Uani 0.622(12) 1 d . . P A 1
H44 H 1.107960 0.014223 0.624776 0.081 Uiso 0.622(12) 1 calc R U P A 1
C45 C 1.0841(8) 0.0821(4) 0.5644(7) 0.056(3) Uani 0.622(12) 1 d . . P A 1
H45 H 1.037005 0.095797 0.603614 0.067 Uiso 0.622(12) 1 calc R U P A 1
C43' C 1.176(2) 0.0109(13) 0.5067(19) 0.055(3) Uani 0.378(12) 1 d . . P A 2
H43' H 1.202986 -0.022712 0.514806 0.066 Uiso 0.378(12) 1 calc R U P A 2
C44' C 1.0837(14) 0.0233(7) 0.5443(13) 0.068(3) Uani 0.378(12) 1 d . . P A 2
H44' H 1.046269 -0.000792 0.576398 0.081 Uiso 0.378(12) 1 calc R U P A 2
C45' C 1.0489(15) 0.0733(8) 0.5323(11) 0.056(3) Uani 0.378(12) 1 d . . P A 2
H45' H 0.982330 0.082842 0.552110 0.067 Uiso 0.378(12) 1 calc R U P A 2
O2 O 0.3640(3) 0.16306(18) 0.7506(3) 0.0999(13) Uani 1 1 d . . . . .
C46 C 0.4396(5) 0.1909(3) 0.8002(5) 0.122(3) Uani 1 1 d D . . . .
H46A H 0.406115 0.221531 0.824147 0.147 Uiso 1 1 calc R U . . .
H46B H 0.496228 0.202547 0.763780 0.147 Uiso 1 1 calc R U . . .
C47 C 0.4847(8) 0.1596(4) 0.8692(6) 0.166(4) Uani 1 1 d D . . . .
H47A H 0.457034 0.169381 0.924678 0.199 Uiso 1 1 calc R U . . .
H47B H 0.562561 0.161831 0.872973 0.199 Uiso 1 1 calc R U . . .
C48 C 0.4472(7) 0.1062(3) 0.8415(4) 0.138(3) Uani 1 1 d . . . . .
H48A H 0.508396 0.083613 0.833234 0.166 Uiso 1 1 calc R U . . .
H48B H 0.404032 0.090864 0.885596 0.166 Uiso 1 1 calc R U . . .
C49 C 0.3830(6) 0.1122(3) 0.7594(4) 0.121(3) Uani 1 1 d . . . . .
H49A H 0.422216 0.099278 0.711062 0.145 Uiso 1 1 calc R U . . .
H49B H 0.315946 0.093095 0.761520 0.145 Uiso 1 1 calc R U . . .


_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
Mn O1 1.944(2) . ?
Mn P1 2.2847(8) . ?
Mn S3 2.3638(9) . ?
Mn S2 2.4004(9) . ?
Mn S1 2.4039(9) . ?
S1 C6 1.771(3) . ?
S2 C15 1.773(3) . ?
S3 C24 1.765(3) . ?
P1 C1 1.790(3) . ?
P1 C19 1.796(3) . ?
P1 C10 1.797(3) . ?
P2 O1 1.496(2) . ?
P2 C28 1.786(3) . ?
P2 C40 1.791(3) . ?
P2 C34 1.798(3) . ?
Si1 C7 1.858(4) . ?
Si1 C9 1.866(4) . ?
Si1 C8 1.872(4) . ?
Si1 C5 1.883(3) . ?
Si2 C16 1.854(5) . ?
Si2 C17 1.855(4) . ?
Si2 C18 1.866(4) . ?
Si2 C14 1.890(3) . ?
Si3 C25 1.850(5) . ?
Si3 C26 1.853(5) . ?
Si3 C27 1.856(4) . ?
Si3 C23 1.889(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.402(4) . ?
C5 C6 1.412(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.381(5) . ?
C13 C14 1.394(4) . ?
C14 C15 1.411(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.404(4) . ?
C20 C21 1.368(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.411(4) . ?
C28 C33 1.385(4) . ?
C28 C29 1.392(4) . ?
C29 C30 1.380(5) . ?
C30 C31 1.367(6) . ?
C31 C32 1.371(6) . ?
C32 C33 1.390(5) . ?
C34 C35 1.374(5) . ?
C34 C39 1.393(5) . ?
C35 C36 1.381(5) . ?
C36 C37 1.373(6) . ?
C37 C38 1.356(6) . ?
C38 C39 1.388(5) . ?
C40 C41 1.363(4) . ?
C40 C45' 1.40(2) . ?
C40 C45 1.406(11) . ?
C41 C42 1.375(5) . ?
C42 C43' 1.35(3) . ?
C42 C43 1.354(19) . ?
C43 C44 1.37(2) . ?
C44 C45 1.388(14) . ?
C43' C44' 1.38(3) . ?
C44' C45' 1.39(3) . ?
O2 C49 1.356(7) . ?
O2 C46 1.409(7) . ?
C46 C47 1.453(7) . ?
C47 C48 1.531(10) . ?
C48 C49 1.500(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
O1 Mn P1 175.53(7) . . ?
O1 Mn S3 94.29(7) . . ?
P1 Mn S3 81.26(3) . . ?
O1 Mn S2 103.69(7) . . ?
P1 Mn S2 78.68(3) . . ?
S3 Mn S2 124.67(4) . . ?
O1 Mn S1 102.22(7) . . ?
P1 Mn S1 80.07(3) . . ?
S3 Mn S1 113.02(3) . . ?
S2 Mn S1 113.36(3) . . ?
C6 S1 Mn 106.06(10) . . ?
C15 S2 Mn 106.72(10) . . ?
C24 S3 Mn 107.02(10) . . ?
C1 P1 C19 109.09(13) . . ?
C1 P1 C10 109.04(13) . . ?
C19 P1 C10 109.62(13) . . ?
C1 P1 Mn 109.54(10) . . ?
C19 P1 Mn 109.77(10) . . ?
C10 P1 Mn 109.78(10) . . ?
O1 P2 C28 110.63(13) . . ?
O1 P2 C40 112.56(15) . . ?
C28 P2 C40 108.21(15) . . ?
O1 P2 C34 108.87(14) . . ?
C28 P2 C34 109.12(15) . . ?
C40 P2 C34 107.35(15) . . ?
C7 Si1 C9 111.2(2) . . ?
C7 Si1 C8 107.7(2) . . ?
C9 Si1 C8 107.64(19) . . ?
C7 Si1 C5 111.79(17) . . ?
C9 Si1 C5 109.87(17) . . ?
C8 Si1 C5 108.41(17) . . ?
C16 Si2 C17 110.9(2) . . ?
C16 Si2 C18 107.8(2) . . ?
C17 Si2 C18 108.3(2) . . ?
C16 Si2 C14 110.39(17) . . ?
C17 Si2 C14 111.68(18) . . ?
C18 Si2 C14 107.63(17) . . ?
C25 Si3 C26 111.0(3) . . ?
C25 Si3 C27 108.4(3) . . ?
C26 Si3 C27 107.7(3) . . ?
C25 Si3 C23 108.88(18) . . ?
C26 Si3 C23 113.2(2) . . ?
C27 Si3 C23 107.46(18) . . ?
P2 O1 Mn 146.95(15) . . ?
C2 C1 C6 121.1(3) . . ?
C2 C1 P1 123.9(2) . . ?
C6 C1 P1 115.0(2) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 119.5(3) . . ?
C3 C4 C5 123.1(3) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 Si1 119.2(2) . . ?
C6 C5 Si1 124.2(2) . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 S1 118.7(2) . . ?
C5 C6 S1 121.1(2) . . ?
C11 C10 C15 121.8(3) . . ?
C11 C10 P1 124.6(2) . . ?
C15 C10 P1 113.6(2) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 C13 119.6(3) . . ?
C12 C13 C14 123.6(3) . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 Si2 119.4(2) . . ?
C15 C14 Si2 123.8(2) . . ?
C10 C15 C14 119.3(3) . . ?
C10 C15 S2 118.2(2) . . ?
C14 C15 S2 122.4(2) . . ?
C20 C19 C24 121.2(3) . . ?
C20 C19 P1 123.8(2) . . ?
C24 C19 P1 114.9(2) . . ?
C21 C20 C19 119.7(3) . . ?
C20 C21 C22 119.2(3) . . ?
C23 C22 C21 123.3(3) . . ?
C22 C23 C24 116.9(3) . . ?
C22 C23 Si3 119.0(2) . . ?
C24 C23 Si3 123.8(2) . . ?
C19 C24 C23 119.7(3) . . ?
C19 C24 S3 119.3(2) . . ?
C23 C24 S3 121.0(2) . . ?
C33 C28 C29 119.8(3) . . ?
C33 C28 P2 122.0(2) . . ?
C29 C28 P2 118.1(2) . . ?
C30 C29 C28 119.6(3) . . ?
C31 C30 C29 120.3(4) . . ?
C30 C31 C32 120.6(4) . . ?
C31 C32 C33 120.1(3) . . ?
C28 C33 C32 119.5(3) . . ?
C35 C34 C39 119.4(3) . . ?
C35 C34 P2 121.1(3) . . ?
C39 C34 P2 119.4(3) . . ?
C34 C35 C36 120.6(3) . . ?
C37 C36 C35 119.9(4) . . ?
C38 C37 C36 120.1(4) . . ?
C37 C38 C39 121.1(4) . . ?
C38 C39 C34 119.0(4) . . ?
C41 C40 C45' 116.1(8) . . ?
C41 C40 C45 117.5(5) . . ?
C41 C40 P2 122.1(3) . . ?
C45' C40 P2 118.1(8) . . ?
C45 C40 P2 119.7(5) . . ?
C40 C41 C42 121.6(4) . . ?
C43' C42 C41 117.5(13) . . ?
C43 C42 C41 121.1(8) . . ?
C42 C43 C44 118.2(14) . . ?
C43 C44 C45 121.8(12) . . ?
C44 C45 C40 118.9(9) . . ?
C42 C43' C44' 124(3) . . ?
C43' C44' C45' 116(2) . . ?
C44' C45' C40 121.8(16) . . ?
C49 O2 C46 109.7(5) . . ?
O2 C46 C47 110.7(7) . . ?
C46 C47 C48 101.4(7) . . ?
C49 C48 C47 107.2(6) . . ?
O2 C49 C48 106.1(6) . . ?

_refine_diff_density_max         0.992
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ic14974
_database_code_depnum_ccdc_archive 'CCDC 1821465'
loop_
_audit_author_name
_audit_author_address
' Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H71 Mn N P3 S4 Si3'
_chemical_formula_weight         1274.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0964(2)
_cell_length_b                   27.5253(4)
_cell_length_c                   17.3067(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8295(6)
_cell_angle_gamma                90
_cell_volume                     6616.55(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    39670
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      27.50

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32273
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.642
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11652
_reflns_number_gt                8914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0991P)²+3.1006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11652
_refine_ls_number_parameters     727
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.129
_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_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 1.65260(3) 0.20120(2) 0.42669(3) 0.02489(15) Uani 1 1 d . U . . .
S1 S 1.51253(6) 0.24813(3) 0.39240(6) 0.0313(2) Uani 1 1 d . . . . .
S2 S 1.68795(6) 0.13088(3) 0.35582(5) 0.0290(2) Uani 1 1 d . . . . .
S3 S 1.79282(6) 0.24156(3) 0.49188(5) 0.0274(2) Uani 1 1 d . . . . .
P1 P 1.69425(6) 0.23959(3) 0.31789(5) 0.0225(2) Uani 1 1 d . . . . .
Si1 Si 1.33453(7) 0.32336(4) 0.32221(7) 0.0366(3) Uani 1 1 d . . . . .
Si2 Si 1.65226(7) 0.04525(4) 0.21297(6) 0.0315(2) Uani 1 1 d . . . . .
Si3 Si 2.00814(7) 0.28879(4) 0.55104(6) 0.0338(3) Uani 1 1 d . . . . .
C1 C 1.6159(2) 0.29053(12) 0.2888(2) 0.0249(7) Uani 1 1 d . . . . .
C2 C 1.5296(2) 0.28998(12) 0.31883(19) 0.0257(8) Uani 1 1 d . . . . .
C3 C 1.4567(2) 0.32473(13) 0.2920(2) 0.0269(8) Uani 1 1 d . . . . .
C4 C 1.4785(3) 0.36023(13) 0.2403(2) 0.0332(9) Uani 1 1 d . . . . .
H4 H 1.430985 0.383896 0.221784 0.040 Uiso 1 1 calc R U . . .
C5 C 1.5662(3) 0.36260(13) 0.2147(2) 0.0344(9) Uani 1 1 d . . . . .
H5 H 1.579164 0.388327 0.181391 0.041 Uiso 1 1 calc R U . . .
C6 C 1.6349(2) 0.32720(13) 0.2379(2) 0.0287(8) Uani 1 1 d . . . . .
H6 H 1.694480 0.327852 0.219284 0.034 Uiso 1 1 calc R U . . .
C7 C 1.2557(3) 0.37053(18) 0.2652(3) 0.0558(12) Uani 1 1 d . . . . .
H7A H 1.255141 0.365762 0.209002 0.084 Uiso 1 1 calc R U . . .
H7B H 1.280818 0.402950 0.280600 0.084 Uiso 1 1 calc R U . . .
H7C H 1.190056 0.367510 0.276204 0.084 Uiso 1 1 calc R U . . .
C8 C 1.3477(3) 0.3391(2) 0.4287(3) 0.0589(13) Uani 1 1 d . . . . .
H8A H 1.284433 0.338216 0.444845 0.088 Uiso 1 1 calc R U . . .
H8B H 1.375247 0.371696 0.437390 0.088 Uiso 1 1 calc R U . . .
H8C H 1.390465 0.315467 0.459597 0.088 Uiso 1 1 calc R U . . .
C9 C 1.2730(3) 0.26359(18) 0.3010(3) 0.0616(14) Uani 1 1 d . . . . .
H9A H 1.308027 0.238522 0.334615 0.092 Uiso 1 1 calc R U . . .
H9B H 1.271671 0.255062 0.245850 0.092 Uiso 1 1 calc R U . . .
H9C H 1.206919 0.265801 0.311400 0.092 Uiso 1 1 calc R U . . .
C10 C 1.6793(2) 0.19779(12) 0.2363(2) 0.0239(7) Uani 1 1 d . . . . .
C11 C 1.6762(2) 0.14795(12) 0.25632(19) 0.0241(7) Uani 1 1 d . . . . .
C12 C 1.6628(2) 0.11268(13) 0.1960(2) 0.0263(8) Uani 1 1 d . . . . .
C13 C 1.6518(3) 0.12942(14) 0.1189(2) 0.0343(9) Uani 1 1 d . . . . .
H13 H 1.642566 0.106188 0.077747 0.041 Uiso 1 1 calc R U . . .
C14 C 1.6537(3) 0.17848(14) 0.0992(2) 0.0330(8) Uani 1 1 d . . . . .
H14 H 1.645479 0.188239 0.045806 0.040 Uiso 1 1 calc R U . . .
C15 C 1.6677(2) 0.21265(13) 0.1584(2) 0.0297(8) Uani 1 1 d . . . . .
H15 H 1.669382 0.246228 0.146032 0.036 Uiso 1 1 calc R U . . .
C16 C 1.6211(3) 0.01476(16) 0.1150(2) 0.0463(10) Uani 1 1 d . . . . .
H16A H 1.671190 0.021720 0.083633 0.069 Uiso 1 1 calc R U . . .
H16B H 1.559095 0.027054 0.087680 0.069 Uiso 1 1 calc R U . . .
H16C H 1.616708 -0.020408 0.122419 0.069 Uiso 1 1 calc R U . . .
C17 C 1.7693(3) 0.02021(15) 0.2634(3) 0.0471(11) Uani 1 1 d . . . . .
H17A H 1.788503 0.036742 0.313758 0.071 Uiso 1 1 calc R U . . .
H17B H 1.818529 0.025378 0.230508 0.071 Uiso 1 1 calc R U . . .
H17C H 1.762401 -0.014666 0.272355 0.071 Uiso 1 1 calc R U . . .
C18 C 1.5527(3) 0.03001(14) 0.2669(2) 0.0393(9) Uani 1 1 d . . . . .
H18A H 1.554437 -0.004811 0.278920 0.059 Uiso 1 1 calc R U . . .
H18B H 1.490853 0.038170 0.234392 0.059 Uiso 1 1 calc R U . . .
H18C H 1.560461 0.048630 0.315855 0.059 Uiso 1 1 calc R U . . .
C19 C 1.8177(2) 0.26107(12) 0.3397(2) 0.0242(7) Uani 1 1 d . . . . .
C20 C 1.8570(2) 0.26323(12) 0.4201(2) 0.0243(7) Uani 1 1 d . . . . .
C21 C 1.9514(2) 0.28274(12) 0.4441(2) 0.0272(8) Uani 1 1 d . . . . .
C22 C 2.0002(2) 0.29758(13) 0.3847(2) 0.0309(8) Uani 1 1 d . . . . .
H22 H 2.062972 0.310773 0.399339 0.037 Uiso 1 1 calc R U . . .
C23 C 1.9629(2) 0.29426(13) 0.3056(2) 0.0320(8) Uani 1 1 d . . . . .
H23 H 1.999609 0.304402 0.267279 0.038 Uiso 1 1 calc R U . . .
C24 C 1.8703(2) 0.27575(13) 0.2833(2) 0.0290(8) Uani 1 1 d . . . . .
H24 H 1.843238 0.273186 0.229277 0.035 Uiso 1 1 calc R U . . .
C25 C 2.0242(3) 0.22930(16) 0.6017(2) 0.0448(10) Uani 1 1 d . . . . .
H25A H 1.962117 0.218001 0.613011 0.067 Uiso 1 1 calc R U . . .
H25B H 2.069800 0.232816 0.650936 0.067 Uiso 1 1 calc R U . . .
H25C H 2.049345 0.205628 0.568021 0.067 Uiso 1 1 calc R U . . .
C26 C 2.1321(3) 0.3143(2) 0.5544(3) 0.0618(14) Uani 1 1 d . . . . .
H26A H 2.168867 0.310892 0.607539 0.093 Uiso 1 1 calc R U . . .
H26B H 2.127475 0.348788 0.540023 0.093 Uiso 1 1 calc R U . . .
H26C H 2.164818 0.296644 0.517385 0.093 Uiso 1 1 calc R U . . .
C27 C 1.9388(4) 0.33176(19) 0.6036(3) 0.0647(14) Uani 1 1 d . . . . .
H27A H 1.876390 0.317377 0.607938 0.097 Uiso 1 1 calc R U . . .
H27B H 1.928708 0.362304 0.574203 0.097 Uiso 1 1 calc R U . . .
H27C H 1.975043 0.338179 0.656114 0.097 Uiso 1 1 calc R U . . .
C28 C 1.48692(18) 0.17200(12) 0.53760(18) 0.0531(10) Uani 1 1 d G U . . .
C29 C 1.4519(2) 0.21527(9) 0.56308(19) 0.0596(12) Uani 1 1 d G U . . .
H29 H 1.493215 0.242593 0.573694 0.072 Uiso 1 1 calc R U . . .
C30 C 1.3563(2) 0.21858(12) 0.57302(19) 0.0659(12) Uani 1 1 d G U . . .
H30 H 1.332322 0.248157 0.590432 0.079 Uiso 1 1 calc R U . . .
C31 C 1.29577(17) 0.17861(16) 0.55748(19) 0.0932(17) Uani 1 1 d G U . . .
H31 H 1.230452 0.180868 0.564276 0.112 Uiso 1 1 calc R U . . .
C32 C 1.3308(3) 0.13533(13) 0.53200(19) 0.0837(18) Uani 1 1 d G U . . .
H32 H 1.289474 0.108013 0.521382 0.100 Uiso 1 1 calc R U . . .
C33 C 1.4264(3) 0.13203(9) 0.52206(18) 0.0660(14) Uani 1 1 d G U . . .
H33 H 1.450367 0.102448 0.504644 0.079 Uiso 1 1 calc R U . . .
S4 S 1.61376(8) 0.16433(5) 0.53361(7) 0.0512(3) Uani 1 1 d . U . . .
P2 P 0.11581(6) -0.02729(3) 0.20186(5) 0.0236(2) Uani 1 1 d . . . . .
P3 P 0.19835(6) 0.06113(3) 0.28733(5) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.1452(2) 0.02715(10) 0.21986(17) 0.0263(6) Uani 1 1 d . . . . .
C34 C 0.0944(2) -0.06192(13) 0.2856(2) 0.0288(8) Uani 1 1 d . . . . .
C35 C 0.1656(3) -0.09188(13) 0.3257(2) 0.0355(9) Uani 1 1 d . . . . .
H35 H 0.224060 -0.097094 0.306579 0.043 Uiso 1 1 calc R U . . .
C36 C 0.1492(3) -0.11421(15) 0.3949(3) 0.0492(11) Uani 1 1 d . . . . .
H36 H 0.197067 -0.134878 0.422859 0.059 Uiso 1 1 calc R U . . .
C37 C 0.0651(4) -0.10672(17) 0.4229(3) 0.0530(12) Uani 1 1 d . . . . .
H37 H 0.055136 -0.122114 0.470002 0.064 Uiso 1 1 calc R U . . .
C38 C -0.0050(3) -0.07692(19) 0.3829(3) 0.0578(13) Uani 1 1 d . . . . .
H38 H -0.063371 -0.071939 0.402196 0.069 Uiso 1 1 calc R U . . .
C39 C 0.0095(3) -0.05433(16) 0.3149(2) 0.0436(10) Uani 1 1 d . . . . .
H39 H -0.038666 -0.033445 0.287859 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0035(2) -0.02642(12) 0.1338(2) 0.0257(8) Uani 1 1 d . . . . .
C41 C -0.0521(3) -0.06768(14) 0.1182(2) 0.0382(9) Uani 1 1 d . . . . .
H41 H -0.031507 -0.097408 0.143479 0.046 Uiso 1 1 calc R U . . .
C42 C -0.1386(3) -0.06576(16) 0.0654(3) 0.0459(11) Uani 1 1 d . . . . .
H42 H -0.176757 -0.094184 0.054659 0.055 Uiso 1 1 calc R U . . .
C43 C -0.1687(3) -0.02254(17) 0.0286(2) 0.0432(10) Uani 1 1 d . . . . .
H43 H -0.227282 -0.021379 -0.007879 0.052 Uiso 1 1 calc R U . . .
C44 C -0.1141(3) 0.01882(16) 0.0446(2) 0.0422(10) Uani 1 1 d . . . . .
H44 H -0.135527 0.048614 0.019934 0.051 Uiso 1 1 calc R U . . .
C45 C -0.0270(3) 0.01711(14) 0.0972(2) 0.0332(9) Uani 1 1 d . . . . .
H45 H 0.011031 0.045587 0.107867 0.040 Uiso 1 1 calc R U . . .
C46 C 0.2058(2) -0.05817(12) 0.15755(19) 0.0245(7) Uani 1 1 d . . . . .
C47 C 0.1895(2) -0.10296(13) 0.1210(2) 0.0284(8) Uani 1 1 d . . . . .
H47 H 0.129523 -0.118878 0.120006 0.034 Uiso 1 1 calc R U . . .
C48 C 0.2600(3) -0.12468(13) 0.0861(2) 0.0308(8) Uani 1 1 d . . . . .
H48 H 0.247752 -0.155173 0.060632 0.037 Uiso 1 1 calc R U . . .
C49 C 0.3479(3) -0.10235(14) 0.0880(2) 0.0316(8) Uani 1 1 d . . . . .
H49 H 0.396278 -0.117517 0.064268 0.038 Uiso 1 1 calc R U . . .
C50 C 0.3654(3) -0.05784(14) 0.1244(2) 0.0341(9) Uani 1 1 d . . . . .
H50 H 0.426010 -0.042418 0.126254 0.041 Uiso 1 1 calc R U . . .
C51 C 0.2941(2) -0.03564(13) 0.1584(2) 0.0307(8) Uani 1 1 d . . . . .
H51 H 0.305934 -0.004710 0.182452 0.037 Uiso 1 1 calc R U . . .
C52 C 0.2883(2) 0.09540(12) 0.2488(2) 0.0270(8) Uani 1 1 d . . . . .
C53 C 0.2833(3) 0.09749(14) 0.1679(2) 0.0352(9) Uani 1 1 d . . . . .
H53 H 0.233957 0.080490 0.134249 0.042 Uiso 1 1 calc R U . . .
C54 C 0.3503(3) 0.12441(17) 0.1367(3) 0.0480(11) Uani 1 1 d . . . . .
H54 H 0.347397 0.125438 0.081437 0.058 Uiso 1 1 calc R U . . .
C55 C 0.4204(3) 0.14949(15) 0.1842(3) 0.0466(11) Uani 1 1 d . . . . .
H55 H 0.465451 0.168219 0.161839 0.056 Uiso 1 1 calc R U . . .
C56 C 0.4265(3) 0.14793(16) 0.2636(3) 0.0461(11) Uani 1 1 d . . . . .
H56 H 0.475664 0.165567 0.296303 0.055 Uiso 1 1 calc R U . . .
C57 C 0.3607(3) 0.12051(15) 0.2971(2) 0.0392(9) Uani 1 1 d . . . . .
H57 H 0.365405 0.119046 0.352506 0.047 Uiso 1 1 calc R U . . .
C58 C 0.2563(3) 0.02883(13) 0.3731(2) 0.0296(8) Uani 1 1 d . . . . .
C59 C 0.3469(3) 0.00811(14) 0.3733(2) 0.0373(9) Uani 1 1 d . . . . .
H59 H 0.380737 0.014317 0.331322 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3872(3) -0.02147(16) 0.4349(3) 0.0504(11) Uani 1 1 d . . . . .
H60 H 0.448323 -0.035961 0.434910 0.061 Uiso 1 1 calc R U . . .
C61 C 0.3385(4) -0.02991(16) 0.4962(3) 0.0537(12) Uani 1 1 d . . . . .
H61 H 0.366736 -0.049906 0.538703 0.064 Uiso 1 1 calc R U . . .
C62 C 0.2492(4) -0.00964(17) 0.4964(2) 0.0535(12) Uani 1 1 d . . . . .
H62 H 0.216147 -0.015838 0.538850 0.064 Uiso 1 1 calc R U . . .
C63 C 0.2074(3) 0.01987(15) 0.4348(2) 0.0416(10) Uani 1 1 d . . . . .
H63 H 0.145803 0.033827 0.434867 0.050 Uiso 1 1 calc R U . . .
C64 C 0.1138(2) 0.10186(13) 0.3188(2) 0.0289(8) Uani 1 1 d . . . . .
C65 C 0.1439(3) 0.14214(15) 0.3642(3) 0.0463(11) Uani 1 1 d . . . . .
H65 H 0.210459 0.149881 0.375918 0.056 Uiso 1 1 calc R U . . .
C66 C 0.0777(3) 0.17115(16) 0.3925(3) 0.0559(12) Uani 1 1 d . . . . .
H66 H 0.098810 0.198664 0.423859 0.067 Uiso 1 1 calc R U . . .
C67 C -0.0192(3) 0.16022(15) 0.3752(3) 0.0462(11) Uani 1 1 d . . . . .
H67 H -0.064547 0.179656 0.395993 0.055 Uiso 1 1 calc R U . . .
C68 C -0.0501(3) 0.12143(16) 0.3281(3) 0.0497(11) Uani 1 1 d . . . . .
H68 H -0.116966 0.114707 0.314704 0.060 Uiso 1 1 calc R U . . .
C69 C 0.0157(3) 0.09210(15) 0.3002(3) 0.0409(10) Uani 1 1 d . . . . .
H69 H -0.006126 0.065020 0.267961 0.049 Uiso 1 1 calc R U . . .


_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
Mn S4 2.2583(11) . ?
Mn P1 2.3203(10) . ?
Mn S1 2.3494(10) . ?
Mn S3 2.3775(10) . ?
Mn S2 2.3891(10) . ?
S1 C2 1.764(4) . ?
S2 C11 1.765(3) . ?
S3 C20 1.761(4) . ?
P1 C1 1.802(3) . ?
P1 C10 1.805(3) . ?
P1 C19 1.816(3) . ?
Si1 C9 1.867(5) . ?
Si1 C8 1.871(4) . ?
Si1 C7 1.876(4) . ?
Si1 C3 1.883(4) . ?
Si2 C18 1.861(4) . ?
Si2 C17 1.862(4) . ?
Si2 C16 1.876(4) . ?
Si2 C12 1.889(4) . ?
Si3 C25 1.853(4) . ?
Si3 C27 1.866(5) . ?
Si3 C26 1.876(4) . ?
Si3 C21 1.894(4) . ?
C1 C6 1.395(5) . ?
C1 C2 1.403(5) . ?
C2 C3 1.422(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.384(5) . ?
C10 C15 1.392(5) . ?
C10 C11 1.418(5) . ?
C11 C12 1.414(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.394(5) . ?
C14 C15 1.380(5) . ?
C19 C24 1.384(5) . ?
C19 C20 1.408(5) . ?
C20 C21 1.429(5) . ?
C21 C22 1.394(5) . ?
C22 C23 1.383(5) . ?
C23 C24 1.393(5) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C28 S4 1.813(3) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
P2 N1 1.572(3) . ?
P2 C34 1.802(4) . ?
P2 C46 1.803(3) . ?
P2 C40 1.805(3) . ?
P3 N1 1.581(3) . ?
P3 C64 1.787(4) . ?
P3 C52 1.798(4) . ?
P3 C58 1.802(4) . ?
C34 C35 1.389(5) . ?
C34 C39 1.393(5) . ?
C35 C36 1.400(6) . ?
C36 C37 1.371(6) . ?
C37 C38 1.376(7) . ?
C38 C39 1.376(6) . ?
C40 C41 1.381(5) . ?
C40 C45 1.389(5) . ?
C41 C42 1.394(5) . ?
C42 C43 1.382(6) . ?
C43 C44 1.376(6) . ?
C44 C45 1.398(5) . ?
C46 C47 1.387(5) . ?
C46 C51 1.389(5) . ?
C47 C48 1.384(5) . ?
C48 C49 1.378(5) . ?
C49 C50 1.381(5) . ?
C50 C51 1.389(5) . ?
C52 C57 1.389(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.381(5) . ?
C54 C55 1.361(6) . ?
C55 C56 1.364(6) . ?
C56 C57 1.396(6) . ?
C58 C63 1.389(5) . ?
C58 C59 1.398(5) . ?
C59 C60 1.383(6) . ?
C60 C61 1.378(7) . ?
C61 C62 1.377(7) . ?
C62 C63 1.389(6) . ?
C64 C65 1.383(5) . ?
C64 C69 1.392(5) . ?
C65 C66 1.380(6) . ?
C66 C67 1.381(6) . ?
C67 C68 1.368(6) . ?
C68 C69 1.378(5) . ?

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
S4 Mn P1 179.23(5) . . ?
S4 Mn S1 98.23(4) . . ?
P1 Mn S1 82.12(3) . . ?
S4 Mn S3 96.85(4) . . ?
P1 Mn S3 82.38(3) . . ?
S1 Mn S3 117.24(4) . . ?
S4 Mn S2 99.07(4) . . ?
P1 Mn S2 81.29(3) . . ?
S1 Mn S2 123.77(4) . . ?
S3 Mn S2 113.13(4) . . ?
C2 S1 Mn 109.22(11) . . ?
C11 S2 Mn 106.98(12) . . ?
C20 S3 Mn 108.00(11) . . ?
C1 P1 C10 107.06(15) . . ?
C1 P1 C19 108.93(16) . . ?
C10 P1 C19 110.48(15) . . ?
C1 P1 Mn 110.68(12) . . ?
C10 P1 Mn 109.42(12) . . ?
C19 P1 Mn 110.22(12) . . ?
C9 Si1 C8 111.2(3) . . ?
C9 Si1 C7 107.0(2) . . ?
C8 Si1 C7 108.0(2) . . ?
C9 Si1 C3 112.29(19) . . ?
C8 Si1 C3 109.06(19) . . ?
C7 Si1 C3 109.13(19) . . ?
C18 Si2 C17 111.4(2) . . ?
C18 Si2 C16 105.81(19) . . ?
C17 Si2 C16 108.1(2) . . ?
C18 Si2 C12 112.67(17) . . ?
C17 Si2 C12 110.47(17) . . ?
C16 Si2 C12 108.16(18) . . ?
C25 Si3 C27 111.2(2) . . ?
C25 Si3 C26 106.2(2) . . ?
C27 Si3 C26 108.0(3) . . ?
C25 Si3 C21 112.46(18) . . ?
C27 Si3 C21 111.26(19) . . ?
C26 Si3 C21 107.42(19) . . ?
C6 C1 C2 120.9(3) . . ?
C6 C1 P1 124.4(3) . . ?
C2 C1 P1 114.7(2) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 S1 120.6(2) . . ?
C3 C2 S1 119.6(3) . . ?
C4 C3 C2 117.0(3) . . ?
C4 C3 Si1 120.3(3) . . ?
C2 C3 Si1 122.7(3) . . ?
C5 C4 C3 123.1(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C1 119.5(3) . . ?
C15 C10 C11 121.2(3) . . ?
C15 C10 P1 123.3(3) . . ?
C11 C10 P1 115.5(2) . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 S2 121.0(3) . . ?
C10 C11 S2 119.6(3) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 Si2 118.3(3) . . ?
C11 C12 Si2 124.3(3) . . ?
C12 C13 C14 123.4(3) . . ?
C15 C14 C13 119.0(3) . . ?
C14 C15 C10 119.8(3) . . ?
C24 C19 C20 121.2(3) . . ?
C24 C19 P1 123.9(3) . . ?
C20 C19 P1 114.9(2) . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 S3 121.3(2) . . ?
C21 C20 S3 119.1(3) . . ?
C22 C21 C20 116.6(3) . . ?
C22 C21 Si3 121.1(3) . . ?
C20 C21 Si3 122.3(3) . . ?
C23 C22 C21 124.0(3) . . ?
C22 C23 C24 118.6(3) . . ?
C19 C24 C23 120.1(3) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 S4 121.2(2) . . ?
C33 C28 S4 118.5(2) . . ?
C30 C29 C28 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C28 S4 Mn 110.95(11) . . ?
N1 P2 C34 114.80(16) . . ?
N1 P2 C46 110.67(16) . . ?
C34 P2 C46 108.61(16) . . ?
N1 P2 C40 106.78(16) . . ?
C34 P2 C40 106.47(16) . . ?
C46 P2 C40 109.31(16) . . ?
N1 P3 C64 109.83(16) . . ?
N1 P3 C52 108.14(16) . . ?
C64 P3 C52 109.46(16) . . ?
N1 P3 C58 114.05(16) . . ?
C64 P3 C58 106.92(17) . . ?
C52 P3 C58 108.37(16) . . ?
P2 N1 P3 141.8(2) . . ?
C35 C34 C39 119.9(4) . . ?
C35 C34 P2 120.7(3) . . ?
C39 C34 P2 119.1(3) . . ?
C34 C35 C36 118.5(4) . . ?
C37 C36 C35 121.1(4) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 C39 120.1(4) . . ?
C38 C39 C34 120.4(4) . . ?
C41 C40 C45 119.9(3) . . ?
C41 C40 P2 121.5(3) . . ?
C45 C40 P2 118.6(3) . . ?
C40 C41 C42 120.1(4) . . ?
C43 C42 C41 120.1(4) . . ?
C44 C43 C42 120.1(4) . . ?
C43 C44 C45 120.2(4) . . ?
C40 C45 C44 119.7(4) . . ?
C47 C46 C51 118.7(3) . . ?
C47 C46 P2 122.6(3) . . ?
C51 C46 P2 118.7(3) . . ?
C48 C47 C46 120.5(3) . . ?
C49 C48 C47 120.4(3) . . ?
C48 C49 C50 119.7(3) . . ?
C49 C50 C51 119.9(3) . . ?
C46 C51 C50 120.7(3) . . ?
C57 C52 C53 119.5(3) . . ?
C57 C52 P3 122.0(3) . . ?
C53 C52 P3 118.5(3) . . ?
C54 C53 C52 119.7(4) . . ?
C55 C54 C53 120.7(4) . . ?
C54 C55 C56 120.5(4) . . ?
C55 C56 C57 120.3(4) . . ?
C52 C57 C56 119.4(4) . . ?
C63 C58 C59 119.9(3) . . ?
C63 C58 P3 120.4(3) . . ?
C59 C58 P3 119.3(3) . . ?
C60 C59 C58 119.8(4) . . ?
C61 C60 C59 120.0(4) . . ?
C62 C61 C60 120.6(4) . . ?
C61 C62 C63 120.2(4) . . ?
C58 C63 C62 119.5(4) . . ?
C65 C64 C69 118.8(3) . . ?
C65 C64 P3 121.3(3) . . ?
C69 C64 P3 119.8(3) . . ?
C66 C65 C64 120.3(4) . . ?
C65 C66 C67 120.1(4) . . ?
C68 C67 C66 120.1(4) . . ?
C67 C68 C69 120.1(4) . . ?
C68 C69 C64 120.5(4) . . ?

_refine_diff_density_max         2.263
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_ic15135
_database_code_depnum_ccdc_archive 'CCDC 844741'
loop_
_audit_author_name
_audit_author_address
' Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H79 Mn N O2 P3 S3 Si3'
_chemical_formula_weight         1270.62

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'
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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0558(6)
_cell_length_b                   15.3325(6)
_cell_length_c                   16.6334(6)
_cell_angle_alpha                76.5443(8)
_cell_angle_beta                 76.9538(9)
_cell_angle_gamma                65.6410(7)
_cell_volume                     3365.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8934
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_T_max  0.7652
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44024
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15447
_reflns_number_gt                12427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+2.2934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15447
_refine_ls_number_parameters     742
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_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 0.31346(3) 0.81677(2) 0.24799(2) 0.02201(9) Uani 1 1 d . . . . .
S1 S 0.20265(5) 0.74870(5) 0.23189(4) 0.02836(14) Uani 1 1 d . . . . .
S2 S 0.25096(5) 0.99046(4) 0.22802(4) 0.02653(14) Uani 1 1 d . . . . .
S3 S 0.48057(4) 0.71219(4) 0.20739(4) 0.02674(14) Uani 1 1 d . . . . .
P1 P 0.32540(4) 0.85012(4) 0.10469(4) 0.01911(12) Uani 1 1 d . . . . .
Si1 Si 0.11840(6) 0.60357(5) 0.18012(6) 0.03738(19) Uani 1 1 d . . . . .
Si2 Si 0.07731(5) 1.21349(5) 0.19208(4) 0.02666(15) Uani 1 1 d . . . . .
Si3 Si 0.72162(5) 0.63691(5) 0.12885(4) 0.02556(15) Uani 1 1 d . . . . .
O1 O 0.30467(15) 0.79171(14) 0.36344(11) 0.0386(4) Uani 1 1 d . U . . .
C1 C 0.23209(17) 0.72575(16) 0.12822(15) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.19675(18) 0.66494(17) 0.10423(17) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.2278(2) 0.64494(18) 0.02262(18) 0.0348(6) Uani 1 1 d . . . . .
H3 H 0.203438 0.605276 0.005173 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2929(2) 0.68052(18) -0.03444(16) 0.0329(6) Uani 1 1 d . . . . .
H4 H 0.314733 0.662770 -0.088671 0.039 Uiso 1 1 calc R U . . .
C5 C 0.32512(19) 0.74181(17) -0.01122(15) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.368728 0.767454 -0.049769 0.033 Uiso 1 1 calc R U . . .
C6 C 0.29369(17) 0.76602(15) 0.06877(15) 0.0222(5) Uani 1 1 d . . . . .
C7 C 0.20605(16) 1.03262(16) 0.13117(14) 0.0200(4) Uani 1 1 d . . . . .
C8 C 0.13547(16) 1.12733(16) 0.11319(14) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.10510(17) 1.15492(17) 0.03459(15) 0.0250(5) Uani 1 1 d . . . . .
H9 H 0.057596 1.218333 0.021463 0.030 Uiso 1 1 calc R U . . .
C10 C 0.14112(18) 1.09393(18) -0.02539(15) 0.0283(5) Uani 1 1 d . . . . .
H10 H 0.119623 1.115872 -0.078615 0.034 Uiso 1 1 calc R U . . .
C11 C 0.20876(17) 1.00079(17) -0.00620(15) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.232947 0.957621 -0.045891 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24116(16) 0.97056(15) 0.07080(14) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.52051(16) 0.76622(15) 0.10741(14) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.62169(17) 0.74178(16) 0.07603(14) 0.0218(5) Uani 1 1 d . . . . .
C15 C 0.64600(18) 0.79708(17) 0.00130(15) 0.0264(5) Uani 1 1 d . . . . .
H15 H 0.713685 0.783316 -0.019917 0.032 Uiso 1 1 calc R U . . .
C16 C 0.57605(18) 0.87089(18) -0.04317(16) 0.0291(5) Uani 1 1 d . . . . .
H16 H 0.595770 0.908263 -0.092562 0.035 Uiso 1 1 calc R U . . .
C17 C 0.47752(17) 0.88964(17) -0.01509(15) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.428821 0.938113 -0.046323 0.030 Uiso 1 1 calc R U . . .
C18 C 0.44991(16) 0.83701(16) 0.05935(14) 0.0209(5) Uani 1 1 d . . . . .
C19 C 0.1871(2) 0.5198(2) 0.2656(2) 0.0468(8) Uani 1 1 d . . . . .
H19A H 0.146971 0.485590 0.302422 0.070 Uiso 1 1 calc R U . . .
H19B H 0.201672 0.557032 0.297855 0.070 Uiso 1 1 calc R U . . .
H19C H 0.248946 0.472613 0.241584 0.070 Uiso 1 1 calc R U . . .
C20 C -0.0029(2) 0.6917(2) 0.2228(3) 0.0598(10) Uani 1 1 d . . . . .
H20A H -0.045428 0.656793 0.253050 0.090 Uiso 1 1 calc R U . . .
H20B H -0.034390 0.739018 0.176739 0.090 Uiso 1 1 calc R U . . .
H20C H 0.007468 0.725368 0.261047 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0949(3) 0.5265(3) 0.1220(3) 0.0648(11) Uani 1 1 d . . . . .
H21A H 0.157729 0.477150 0.102194 0.097 Uiso 1 1 calc R U . . .
H21B H 0.062018 0.567123 0.074167 0.097 Uiso 1 1 calc R U . . .
H21C H 0.052771 0.494767 0.159258 0.097 Uiso 1 1 calc R U . . .
C22 C 0.0155(2) 1.15965(19) 0.28902(17) 0.0358(6) Uani 1 1 d . . . . .
H22A H 0.061635 1.095128 0.309571 0.054 Uiso 1 1 calc R U . . .
H22B H -0.042390 1.154200 0.276575 0.054 Uiso 1 1 calc R U . . .
H22C H -0.005040 1.201342 0.331828 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0211(2) 1.32436(18) 0.14626(18) 0.0382(6) Uani 1 1 d . . . . .
H23A H -0.071211 1.306226 0.133779 0.057 Uiso 1 1 calc R U . . .
H23B H 0.008025 1.354886 0.094654 0.057 Uiso 1 1 calc R U . . .
H23C H -0.051688 1.370100 0.186320 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1725(2) 1.25118(19) 0.21243(18) 0.0366(6) Uani 1 1 d . . . . .
H24A H 0.144896 1.289302 0.258300 0.055 Uiso 1 1 calc R U . . .
H24B H 0.192488 1.290566 0.161944 0.055 Uiso 1 1 calc R U . . .
H24C H 0.229988 1.193427 0.227726 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7355(2) 0.6596(2) 0.22973(19) 0.0416(7) Uani 1 1 d . . . . .
H25A H 0.672730 0.672792 0.267422 0.062 Uiso 1 1 calc R U . . .
H25B H 0.754446 0.715628 0.219460 0.062 Uiso 1 1 calc R U . . .
H25C H 0.786528 0.602375 0.255374 0.062 Uiso 1 1 calc R U . . .
C26 C 0.69766(19) 0.52363(18) 0.14564(18) 0.0344(6) Uani 1 1 d . . . . .
H26A H 0.670361 0.522642 0.097817 0.052 Uiso 1 1 calc R U . . .
H26B H 0.650483 0.521366 0.196667 0.052 Uiso 1 1 calc R U . . .
H26C H 0.759520 0.467304 0.151285 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8406(2) 0.6196(2) 0.0575(2) 0.0458(8) Uani 1 1 d . . . . .
H27A H 0.892855 0.561591 0.080889 0.069 Uiso 1 1 calc R U . . .
H27B H 0.857313 0.676347 0.051686 0.069 Uiso 1 1 calc R U . . .
H27C H 0.834145 0.611700 0.002603 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3439(3) 0.7019(2) 0.4078(2) 0.0601(9) Uani 1 1 d . U . . .
H28A H 0.322313 0.657326 0.391192 0.090 Uiso 1 1 calc R U . . .
H28B H 0.321656 0.704693 0.467606 0.090 Uiso 1 1 calc R U . . .
H28C H 0.415965 0.678822 0.396713 0.090 Uiso 1 1 calc R U . . .
P2 P 0.55134(4) 0.29263(4) 0.33496(4) 0.02238(13) Uani 1 1 d . . . . .
P3 P 0.68459(4) 0.07692(4) 0.32775(4) 0.02087(13) Uani 1 1 d . . . . .
N1 N 0.62535(16) 0.18743(14) 0.32733(14) 0.0332(5) Uani 1 1 d . . . . .
C29 C 0.45184(18) 0.29792(17) 0.41964(15) 0.0266(5) Uani 1 1 d . . . . .
C30 C 0.4725(2) 0.2440(2) 0.49768(17) 0.0397(7) Uani 1 1 d . . . . .
H30 H 0.538544 0.202916 0.505153 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3977(3) 0.2498(2) 0.56426(18) 0.0460(8) Uani 1 1 d . . . . .
H31 H 0.412406 0.212987 0.617413 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3021(2) 0.3085(2) 0.55403(18) 0.0413(7) Uani 1 1 d . . . . .
H32 H 0.250740 0.311737 0.599909 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2806(2) 0.3626(2) 0.47738(19) 0.0437(7) Uani 1 1 d . . . . .
H33 H 0.214415 0.403801 0.470528 0.052 Uiso 1 1 calc R U . . .
C34 C 0.3552(2) 0.3572(2) 0.41016(18) 0.0369(6) Uani 1 1 d . . . . .
H34 H 0.339990 0.394408 0.357244 0.044 Uiso 1 1 calc R U . . .
C35 C 0.49843(17) 0.35168(17) 0.24052(15) 0.0251(5) Uani 1 1 d . . . . .
C36 C 0.47424(19) 0.29726(19) 0.19871(17) 0.0327(6) Uani 1 1 d . . . . .
H36 H 0.484815 0.231376 0.220924 0.039 Uiso 1 1 calc R U . . .
C37 C 0.4349(2) 0.3391(2) 0.12493(18) 0.0405(7) Uani 1 1 d . . . . .
H37 H 0.417749 0.302267 0.096722 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4207(2) 0.4344(2) 0.09269(18) 0.0416(7) Uani 1 1 d . . . . .
H38 H 0.395283 0.462481 0.041326 0.050 Uiso 1 1 calc R U . . .
C39 C 0.4429(2) 0.4897(2) 0.13394(17) 0.0375(6) Uani 1 1 d . . . . .
H39 H 0.431647 0.555679 0.111576 0.045 Uiso 1 1 calc R U . . .
C40 C 0.48181(18) 0.44836(18) 0.20810(16) 0.0290(5) Uani 1 1 d . . . . .
H40 H 0.497084 0.486082 0.236776 0.035 Uiso 1 1 calc R U . . .
C41 C 0.61372(18) 0.36048(16) 0.35679(15) 0.0246(5) Uani 1 1 d . . . . .
C42 C 0.5612(2) 0.44712(18) 0.38853(17) 0.0324(6) Uani 1 1 d . . . . .
H42 H 0.491216 0.472540 0.397382 0.039 Uiso 1 1 calc R U . . .
C43 C 0.6118(2) 0.4961(2) 0.40715(18) 0.0396(7) Uani 1 1 d . . . . .
H43 H 0.576264 0.555814 0.427833 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7135(2) 0.4583(2) 0.39574(18) 0.0403(7) Uani 1 1 d . . . . .
H44 H 0.747588 0.491807 0.409333 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7658(2) 0.3725(2) 0.36481(18) 0.0381(6) Uani 1 1 d . . . . .
H45 H 0.835766 0.346716 0.357194 0.046 Uiso 1 1 calc R U . . .
C46 C 0.71570(19) 0.32369(18) 0.34475(16) 0.0308(6) Uani 1 1 d . . . . .
H46 H 0.751651 0.264877 0.322690 0.037 Uiso 1 1 calc R U . . .
C47 C 0.79913(17) 0.05643(17) 0.25945(15) 0.0247(5) Uani 1 1 d . . . . .
C48 C 0.80207(19) 0.12094(19) 0.18580(16) 0.0298(5) Uani 1 1 d . . . . .
H48 H 0.745766 0.178252 0.175253 0.036 Uiso 1 1 calc R U . . .
C49 C 0.8868(2) 0.1019(2) 0.12778(18) 0.0378(6) Uani 1 1 d . . . . .
H49 H 0.888328 0.145626 0.077057 0.045 Uiso 1 1 calc R U . . .
C50 C 0.9689(2) 0.0197(2) 0.1435(2) 0.0416(7) Uani 1 1 d . . . . .
H50 H 1.026966 0.006528 0.103484 0.050 Uiso 1 1 calc R U . . .
C51 C 0.9668(2) -0.0432(2) 0.2167(2) 0.0479(8) Uani 1 1 d . . . . .
H51 H 1.023967 -0.099466 0.227649 0.057 Uiso 1 1 calc R U . . .
C52 C 0.8824(2) -0.0256(2) 0.27483(19) 0.0394(7) Uani 1 1 d . . . . .
H52 H 0.881549 -0.069741 0.325357 0.047 Uiso 1 1 calc R U . . .
C53 C 0.71402(18) 0.01336(17) 0.42925(15) 0.0260(5) Uani 1 1 d . . . . .
C54 C 0.7423(2) 0.05616(19) 0.47858(16) 0.0319(6) Uani 1 1 d . . . . .
H54 H 0.740367 0.120321 0.460309 0.038 Uiso 1 1 calc R U . . .
C55 C 0.7730(2) 0.0062(2) 0.55377(17) 0.0390(6) Uani 1 1 d . . . . .
H55 H 0.791419 0.036140 0.587704 0.047 Uiso 1 1 calc R U . . .
C56 C 0.7771(2) -0.0872(2) 0.57990(18) 0.0449(7) Uani 1 1 d . . . . .
H56 H 0.800198 -0.122326 0.631128 0.054 Uiso 1 1 calc R U . . .
C57 C 0.7479(3) -0.1299(2) 0.53199(19) 0.0523(9) Uani 1 1 d . . . . .
H57 H 0.749725 -0.193965 0.550824 0.063 Uiso 1 1 calc R U . . .
C58 C 0.7161(2) -0.08009(19) 0.45677(18) 0.0404(7) Uani 1 1 d . . . . .
H58 H 0.695629 -0.109579 0.423951 0.049 Uiso 1 1 calc R U . . .
C59 C 0.62005(17) 0.02095(16) 0.29152(15) 0.0232(5) Uani 1 1 d . . . . .
C60 C 0.6648(2) -0.03504(18) 0.22825(16) 0.0298(5) Uani 1 1 d . . . . .
H60 H 0.731539 -0.046590 0.204565 0.036 Uiso 1 1 calc R U . . .
C61 C 0.6114(2) -0.07427(19) 0.19958(17) 0.0372(6) Uani 1 1 d . . . . .
H61 H 0.641880 -0.112483 0.156097 0.045 Uiso 1 1 calc R U . . .
C62 C 0.5160(2) -0.0583(2) 0.23332(19) 0.0416(7) Uani 1 1 d . . . . .
H62 H 0.480101 -0.085146 0.213195 0.050 Uiso 1 1 calc R U . . .
C63 C 0.4713(2) -0.0034(2) 0.2965(2) 0.0471(8) Uani 1 1 d . . . . .
H63 H 0.404736 0.007213 0.319995 0.057 Uiso 1 1 calc R U . . .
C64 C 0.5229(2) 0.0365(2) 0.32604(19) 0.0369(6) Uani 1 1 d . . . . .
H64 H 0.491792 0.074313 0.369741 0.044 Uiso 1 1 calc R U . . .
O2 O 0.9655(2) 0.2869(2) 0.47837(19) 0.0832(9) Uani 1 1 d . . . . .
C65 C 0.9834(4) 0.4326(4) 0.4078(4) 0.114(2) Uani 1 1 d . . . . .
H65A H 1.050395 0.402802 0.378879 0.171 Uiso 1 1 calc R U . . .
H65B H 0.972432 0.497620 0.416243 0.171 Uiso 1 1 calc R U . . .
H65C H 0.935665 0.437244 0.373915 0.171 Uiso 1 1 calc R U . . .
C66 C 0.9707(5) 0.3718(4) 0.4905(4) 0.118(2) Uani 1 1 d . . . . .
H66A H 1.027068 0.355295 0.520134 0.142 Uiso 1 1 calc R U . . .
H66B H 0.909617 0.408381 0.525222 0.142 Uiso 1 1 calc R U . . .
C67 C 0.9492(5) 0.2228(5) 0.5543(3) 0.125(2) Uani 1 1 d . . . . .
H67A H 0.888516 0.259477 0.589419 0.150 Uiso 1 1 calc R U . . .
H67B H 1.004868 0.201705 0.585870 0.150 Uiso 1 1 calc R U . . .
C68 C 0.9394(5) 0.1373(4) 0.5400(3) 0.121(2) Uani 1 1 d . . . . .
H68A H 0.877176 0.156553 0.518925 0.182 Uiso 1 1 calc R U . . .
H68B H 0.940058 0.092221 0.592579 0.182 Uiso 1 1 calc R U . . .
H68C H 0.994542 0.105537 0.498776 0.182 Uiso 1 1 calc R U . . .


_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
Mn O1 1.8538(18) . ?
Mn P1 2.3000(7) . ?
Mn S1 2.3901(7) . ?
Mn S2 2.3979(7) . ?
Mn S3 2.4013(7) . ?
S1 C1 1.761(2) . ?
S2 C7 1.766(2) . ?
S3 C13 1.770(2) . ?
P1 C6 1.801(2) . ?
P1 C12 1.801(2) . ?
P1 C18 1.801(2) . ?
Si1 C19 1.860(3) . ?
Si1 C21 1.866(3) . ?
Si1 C20 1.868(3) . ?
Si1 C2 1.887(3) . ?
Si2 C22 1.866(3) . ?
Si2 C23 1.870(3) . ?
Si2 C24 1.870(3) . ?
Si2 C8 1.889(2) . ?
Si3 C25 1.863(3) . ?
Si3 C26 1.863(3) . ?
Si3 C27 1.866(3) . ?
Si3 C14 1.888(2) . ?
O1 C28 1.358(4) . ?
C1 C2 1.411(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.394(4) . ?
C3 C4 1.392(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.390(3) . ?
C7 C12 1.408(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.383(3) . ?
C13 C18 1.405(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.399(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.392(3) . ?
P2 N1 1.552(2) . ?
P2 C35 1.797(2) . ?
P2 C41 1.798(2) . ?
P2 C29 1.799(3) . ?
P3 N1 1.555(2) . ?
P3 C47 1.788(2) . ?
P3 C53 1.792(2) . ?
P3 C59 1.799(2) . ?
C29 C34 1.383(4) . ?
C29 C30 1.392(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.371(4) . ?
C32 C33 1.375(4) . ?
C33 C34 1.386(4) . ?
C35 C40 1.390(3) . ?
C35 C36 1.396(3) . ?
C36 C37 1.385(4) . ?
C37 C38 1.378(4) . ?
C38 C39 1.382(4) . ?
C39 C40 1.386(4) . ?
C41 C46 1.384(3) . ?
C41 C42 1.393(3) . ?
C42 C43 1.387(4) . ?
C43 C44 1.380(4) . ?
C44 C45 1.376(4) . ?
C45 C46 1.391(4) . ?
C47 C52 1.383(3) . ?
C47 C48 1.389(3) . ?
C48 C49 1.383(4) . ?
C49 C50 1.375(4) . ?
C50 C51 1.370(4) . ?
C51 C52 1.380(4) . ?
C53 C54 1.387(3) . ?
C53 C58 1.389(3) . ?
C54 C55 1.374(4) . ?
C55 C56 1.376(4) . ?
C56 C57 1.377(4) . ?
C57 C58 1.379(4) . ?
C59 C60 1.386(3) . ?
C59 C64 1.387(4) . ?
C60 C61 1.394(4) . ?
C61 C62 1.359(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.387(4) . ?
O2 C66 1.397(5) . ?
O2 C67 1.451(6) . ?
C65 C66 1.493(7) . ?
C67 C68 1.454(8) . ?

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
O1 Mn P1 178.92(7) . . ?
O1 Mn S1 99.47(7) . . ?
P1 Mn S1 81.53(2) . . ?
O1 Mn S2 99.20(6) . . ?
P1 Mn S2 79.98(2) . . ?
S1 Mn S2 115.33(3) . . ?
O1 Mn S3 101.27(6) . . ?
P1 Mn S3 78.71(2) . . ?
S1 Mn S3 109.93(3) . . ?
S2 Mn S3 125.78(3) . . ?
C1 S1 Mn 106.62(8) . . ?
C7 S2 Mn 107.08(8) . . ?
C13 S3 Mn 106.74(8) . . ?
C6 P1 C12 107.66(10) . . ?
C6 P1 C18 109.07(11) . . ?
C12 P1 C18 110.02(10) . . ?
C6 P1 Mn 109.16(8) . . ?
C12 P1 Mn 111.20(8) . . ?
C18 P1 Mn 109.67(8) . . ?
C19 Si1 C21 106.39(16) . . ?
C19 Si1 C20 111.20(17) . . ?
C21 Si1 C20 108.40(18) . . ?
C19 Si1 C2 110.58(12) . . ?
C21 Si1 C2 107.21(16) . . ?
C20 Si1 C2 112.75(13) . . ?
C22 Si2 C23 106.61(13) . . ?
C22 Si2 C24 113.14(13) . . ?
C23 Si2 C24 107.92(13) . . ?
C22 Si2 C8 111.30(11) . . ?
C23 Si2 C8 108.46(12) . . ?
C24 Si2 C8 109.23(11) . . ?
C25 Si3 C26 110.08(13) . . ?
C25 Si3 C27 107.62(15) . . ?
C26 Si3 C27 108.25(13) . . ?
C25 Si3 C14 112.76(12) . . ?
C26 Si3 C14 110.30(11) . . ?
C27 Si3 C14 107.67(12) . . ?
C28 O1 Mn 123.87(19) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 S1 120.50(19) . . ?
C6 C1 S1 120.18(17) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 Si1 119.77(19) . . ?
C1 C2 Si1 122.5(2) . . ?
C4 C3 C2 122.9(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 119.8(2) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 P1 124.00(19) . . ?
C1 C6 P1 114.90(17) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 S2 119.34(16) . . ?
C8 C7 S2 121.24(17) . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 Si2 119.73(17) . . ?
C7 C8 Si2 122.88(17) . . ?
C10 C9 C8 123.1(2) . . ?
C11 C10 C9 118.9(2) . . ?
C12 C11 C10 120.0(2) . . ?
C11 C12 C7 121.3(2) . . ?
C11 C12 P1 124.21(17) . . ?
C7 C12 P1 114.40(16) . . ?
C18 C13 C14 119.4(2) . . ?
C18 C13 S3 119.16(17) . . ?
C14 C13 S3 121.42(17) . . ?
C15 C14 C13 117.1(2) . . ?
C15 C14 Si3 120.29(17) . . ?
C13 C14 Si3 122.60(17) . . ?
C16 C15 C14 123.1(2) . . ?
C17 C16 C15 119.3(2) . . ?
C16 C17 C18 119.5(2) . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 P1 125.68(18) . . ?
C13 C18 P1 113.04(17) . . ?
N1 P2 C35 111.27(12) . . ?
N1 P2 C41 109.41(12) . . ?
C35 P2 C41 109.34(11) . . ?
N1 P2 C29 112.74(12) . . ?
C35 P2 C29 107.77(11) . . ?
C41 P2 C29 106.14(11) . . ?
N1 P3 C47 110.27(12) . . ?
N1 P3 C53 112.43(12) . . ?
C47 P3 C53 106.69(11) . . ?
N1 P3 C59 112.26(11) . . ?
C47 P3 C59 106.63(11) . . ?
C53 P3 C59 108.23(11) . . ?
P2 N1 P3 170.20(18) . . ?
C34 C29 C30 118.9(2) . . ?
C34 C29 P2 121.7(2) . . ?
C30 C29 P2 119.4(2) . . ?
C31 C30 C29 120.3(3) . . ?
C32 C31 C30 120.3(3) . . ?
C31 C32 C33 120.1(3) . . ?
C32 C33 C34 120.1(3) . . ?
C29 C34 C33 120.4(3) . . ?
C40 C35 C36 119.6(2) . . ?
C40 C35 P2 122.38(19) . . ?
C36 C35 P2 118.01(19) . . ?
C37 C36 C35 120.2(2) . . ?
C38 C37 C36 119.6(3) . . ?
C37 C38 C39 121.0(3) . . ?
C38 C39 C40 119.6(3) . . ?
C39 C40 C35 120.0(2) . . ?
C46 C41 C42 119.7(2) . . ?
C46 C41 P2 119.10(18) . . ?
C42 C41 P2 121.12(19) . . ?
C43 C42 C41 119.6(2) . . ?
C44 C43 C42 120.2(2) . . ?
C45 C44 C43 120.4(3) . . ?
C44 C45 C46 119.7(3) . . ?
C41 C46 C45 120.2(2) . . ?
C52 C47 C48 119.3(2) . . ?
C52 C47 P3 121.8(2) . . ?
C48 C47 P3 118.76(18) . . ?
C49 C48 C47 120.1(2) . . ?
C50 C49 C48 120.0(3) . . ?
C51 C50 C49 120.0(3) . . ?
C50 C51 C52 120.6(3) . . ?
C51 C52 C47 120.0(3) . . ?
C54 C53 C58 119.5(2) . . ?
C54 C53 P3 118.85(19) . . ?
C58 C53 P3 121.47(19) . . ?
C55 C54 C53 120.3(2) . . ?
C54 C55 C56 120.0(3) . . ?
C55 C56 C57 120.2(3) . . ?
C56 C57 C58 120.3(3) . . ?
C57 C58 C53 119.7(3) . . ?
C60 C59 C64 119.6(2) . . ?
C60 C59 P3 121.17(19) . . ?
C64 C59 P3 119.23(19) . . ?
C59 C60 C61 119.6(3) . . ?
C62 C61 C60 120.5(3) . . ?
C61 C62 C63 120.2(3) . . ?
C62 C63 C64 120.4(3) . . ?
C59 C64 C63 119.7(3) . . ?
C66 O2 C67 115.1(4) . . ?
O2 C66 C65 109.4(4) . . ?
O2 C67 C68 114.0(5) . . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_ic17271
_database_code_depnum_ccdc_archive 'CCDC 1902291'
loop_
_audit_author_name
_audit_author_address
' Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H74 Cl Mn N O P3 S3 Si3'
_chemical_formula_weight         1273.02

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'
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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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. 
;

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'

_cell_length_a                   27.5405(4)
_cell_length_b                   17.3814(2)
_cell_length_c                   27.9799(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13393.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    40415
_cell_measurement_theta_min      1.46
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             5344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40401
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11785
_reflns_number_gt                7765
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11785
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_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
Mn1 Mn 0.29511(2) 0.02217(2) 0.17892(2) 0.02367(12) Uani 1 1 d . . . . .
Cl1 Cl 0.33295(3) -0.08508(4) 0.20357(3) 0.0383(2) Uani 1 1 d . . . . .
S1 S 0.25383(3) -0.02428(4) 0.10935(3) 0.02831(19) Uani 1 1 d . . . . .
S2 S 0.36435(3) 0.09681(4) 0.15664(3) 0.02916(19) Uani 1 1 d . . . . .
S3 S 0.24155(3) 0.03100(4) 0.24484(3) 0.02854(19) Uani 1 1 d . . . . .
P1 P 0.25780(3) 0.13647(4) 0.15804(3) 0.02168(18) Uani 1 1 d . . . . .
Si1 Si 0.20657(3) -0.05072(5) 0.00192(3) 0.0336(2) Uani 1 1 d . . . . .
Si2 Si 0.45256(3) 0.23181(5) 0.17308(3) 0.0318(2) Uani 1 1 d . . . . .
Si3 Si 0.14854(3) 0.05790(5) 0.32119(3) 0.0367(2) Uani 1 1 d . . . . .
C1 C 0.23497(9) 0.05664(15) 0.07675(10) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.21591(10) 0.04709(16) 0.02976(10) 0.0256(7) Uani 1 1 d . . . . .
C3 C 0.20352(10) 0.11389(16) 0.00490(10) 0.0269(7) Uani 1 1 d . . . . .
H3 H 0.190888 0.108781 -0.026540 0.032 Uiso 1 1 calc R U . . .
C4 C 0.20867(11) 0.18751(17) 0.02368(11) 0.0314(8) Uani 1 1 d . . . . .
H4 H 0.200075 0.231246 0.005156 0.038 Uiso 1 1 calc R U . . .
C5 C 0.22641(10) 0.19643(16) 0.06952(10) 0.0272(7) Uani 1 1 d . . . . .
H5 H 0.230030 0.246423 0.082773 0.033 Uiso 1 1 calc R U . . .
C6 C 0.23899(10) 0.13174(16) 0.09624(10) 0.0236(7) Uani 1 1 d . . . . .
C7 C 0.26449(12) -0.10389(18) -0.00577(12) 0.0457(9) Uani 1 1 d . . . . .
H7A H 0.276400 -0.120799 0.025519 0.069 Uiso 1 1 calc R U . . .
H7B H 0.288608 -0.070079 -0.020678 0.069 Uiso 1 1 calc R U . . .
H7C H 0.259053 -0.148849 -0.026213 0.069 Uiso 1 1 calc R U . . .
C8 C 0.18111(13) -0.03552(19) -0.05900(12) 0.0533(10) Uani 1 1 d . . . . .
H8A H 0.179254 -0.084939 -0.075758 0.080 Uiso 1 1 calc R U . . .
H8B H 0.202169 -0.000348 -0.076887 0.080 Uiso 1 1 calc R U . . .
H8C H 0.148525 -0.013264 -0.056419 0.080 Uiso 1 1 calc R U . . .
C9 C 0.16218(13) -0.1094(2) 0.03670(13) 0.0615(11) Uani 1 1 d . . . . .
H9A H 0.156152 -0.158044 0.019962 0.092 Uiso 1 1 calc R U . . .
H9B H 0.131641 -0.080970 0.039884 0.092 Uiso 1 1 calc R U . . .
H9C H 0.175447 -0.120163 0.068510 0.092 Uiso 1 1 calc R U . . .
C10 C 0.34877(10) 0.19453(15) 0.16523(9) 0.0217(7) Uani 1 1 d . . . . .
C11 C 0.38524(10) 0.25146(16) 0.17144(10) 0.0249(7) Uani 1 1 d . . . . .
C12 C 0.36885(11) 0.32677(16) 0.17930(11) 0.0319(8) Uani 1 1 d . . . . .
H12 H 0.392492 0.366173 0.182811 0.038 Uiso 1 1 calc R U . . .
C13 C 0.32062(11) 0.34723(16) 0.18226(11) 0.0323(8) Uani 1 1 d . . . . .
H13 H 0.311583 0.399010 0.188492 0.039 Uiso 1 1 calc R U . . .
C14 C 0.28518(11) 0.29051(16) 0.17593(10) 0.0271(7) Uani 1 1 d . . . . .
H14 H 0.251710 0.303340 0.177949 0.033 Uiso 1 1 calc R U . . .
C15 C 0.29920(10) 0.21586(16) 0.16673(9) 0.0222(7) Uani 1 1 d . . . . .
C16 C 0.47481(12) 0.2024(2) 0.11314(11) 0.0473(9) Uani 1 1 d . . . . .
H16A H 0.459458 0.153753 0.103899 0.071 Uiso 1 1 calc R U . . .
H16B H 0.510128 0.195673 0.114181 0.071 Uiso 1 1 calc R U . . .
H16C H 0.466595 0.242226 0.089707 0.071 Uiso 1 1 calc R U . . .
C17 C 0.46923(11) 0.15921(18) 0.21973(11) 0.0400(8) Uani 1 1 d . . . . .
H17A H 0.455880 0.108916 0.210893 0.060 Uiso 1 1 calc R U . . .
H17B H 0.455860 0.175102 0.250653 0.060 Uiso 1 1 calc R U . . .
H17C H 0.504659 0.155611 0.222058 0.060 Uiso 1 1 calc R U . . .
C18 C 0.48394(12) 0.32392(19) 0.18892(12) 0.0465(9) Uani 1 1 d . . . . .
H18A H 0.519138 0.315622 0.189310 0.070 Uiso 1 1 calc R U . . .
H18B H 0.473193 0.340983 0.220583 0.070 Uiso 1 1 calc R U . . .
H18C H 0.475922 0.363349 0.165166 0.070 Uiso 1 1 calc R U . . .
C19 C 0.20007(10) 0.10696(15) 0.23480(10) 0.0234(7) Uani 1 1 d . . . . .
C20 C 0.16085(10) 0.11961(16) 0.26696(10) 0.0278(7) Uani 1 1 d . . . . .
C21 C 0.12867(11) 0.17901(16) 0.25581(11) 0.0299(7) Uani 1 1 d . . . . .
H21 H 0.102487 0.188766 0.277066 0.036 Uiso 1 1 calc R U . . .
C22 C 0.13292(10) 0.22411(16) 0.21567(11) 0.0305(8) Uani 1 1 d . . . . .
H22 H 0.109835 0.263428 0.209342 0.037 Uiso 1 1 calc R U . . .
C23 C 0.17121(10) 0.21160(15) 0.18457(11) 0.0279(7) Uani 1 1 d . . . . .
H23 H 0.174537 0.242242 0.156646 0.033 Uiso 1 1 calc R U . . .
C24 C 0.20488(10) 0.15375(15) 0.19443(10) 0.0228(7) Uani 1 1 d . . . . .
C25 C 0.20172(12) 0.0476(2) 0.36185(12) 0.0534(10) Uani 1 1 d . . . . .
H25A H 0.192143 0.018304 0.390245 0.080 Uiso 1 1 calc R U . . .
H25B H 0.213112 0.098710 0.371523 0.080 Uiso 1 1 calc R U . . .
H25C H 0.227881 0.020421 0.345165 0.080 Uiso 1 1 calc R U . . .
C26 C 0.09859(13) 0.1026(2) 0.35639(12) 0.0558(10) Uani 1 1 d . . . . .
H26A H 0.069092 0.104758 0.336851 0.084 Uiso 1 1 calc R U . . .
H26B H 0.107994 0.154821 0.365800 0.084 Uiso 1 1 calc R U . . .
H26C H 0.092393 0.071726 0.385062 0.084 Uiso 1 1 calc R U . . .
C27 C 0.12640(14) -0.03815(19) 0.30172(12) 0.0586(11) Uani 1 1 d . . . . .
H27A H 0.151127 -0.062917 0.281782 0.088 Uiso 1 1 calc R U . . .
H27B H 0.096409 -0.032022 0.283255 0.088 Uiso 1 1 calc R U . . .
H27C H 0.119984 -0.070144 0.329860 0.088 Uiso 1 1 calc R U . . .
P2 P -0.02867(3) 0.68943(4) 0.44592(3) 0.02465(19) Uani 1 1 d . . . . .
P3 P 0.05950(3) 0.76139(4) 0.40487(3) 0.02472(19) Uani 1 1 d . . . . .
N1 N 0.02685(8) 0.70358(12) 0.43415(8) 0.0250(6) Uani 1 1 d . . . . .
C28 C -0.05619(10) 0.62906(15) 0.40139(10) 0.0234(7) Uani 1 1 d . . . . .
C29 C -0.03197(11) 0.61518(16) 0.35860(10) 0.0304(7) Uani 1 1 d . . . . .
H29 H -0.001161 0.638144 0.353165 0.036 Uiso 1 1 calc R U . . .
C30 C -0.05210(12) 0.56850(17) 0.32394(11) 0.0357(8) Uani 1 1 d . . . . .
H30 H -0.035266 0.559742 0.294805 0.043 Uiso 1 1 calc R U . . .
C31 C -0.09673(11) 0.53456(16) 0.33170(11) 0.0304(8) Uani 1 1 d . . . . .
H31 H -0.110627 0.502664 0.307757 0.037 Uiso 1 1 calc R U . . .
C32 C -0.12116(11) 0.54666(16) 0.37381(11) 0.0308(8) Uani 1 1 d . . . . .
H32 H -0.151656 0.522621 0.379159 0.037 Uiso 1 1 calc R U . . .
C33 C -0.10127(10) 0.59389(16) 0.40843(10) 0.0288(7) Uani 1 1 d . . . . .
H33 H -0.118472 0.602556 0.437361 0.035 Uiso 1 1 calc R U . . .
C34 C -0.03177(10) 0.64180(16) 0.50270(10) 0.0267(7) Uani 1 1 d . . . . .
C35 C 0.00840(11) 0.60104(16) 0.51961(11) 0.0320(8) Uani 1 1 d . . . . .
H35 H 0.037407 0.599280 0.501266 0.038 Uiso 1 1 calc R U . . .
C36 C 0.00599(12) 0.56304(17) 0.56322(11) 0.0385(8) Uani 1 1 d . . . . .
H36 H 0.033293 0.535149 0.574634 0.046 Uiso 1 1 calc R U . . .
C37 C -0.03576(13) 0.56579(17) 0.58978(11) 0.0400(8) Uani 1 1 d . . . . .
H37 H -0.037184 0.539535 0.619531 0.048 Uiso 1 1 calc R U . . .
C38 C -0.07578(12) 0.60616(18) 0.57393(11) 0.0395(8) Uani 1 1 d . . . . .
H38 H -0.104477 0.607961 0.592742 0.047 Uiso 1 1 calc R U . . .
C39 C -0.07385(11) 0.64409(18) 0.53037(11) 0.0356(8) Uani 1 1 d . . . . .
H39 H -0.101376 0.671802 0.519312 0.043 Uiso 1 1 calc R U . . .
C40 C -0.06419(10) 0.77583(15) 0.45147(10) 0.0257(7) Uani 1 1 d . . . . .
C41 C -0.05677(12) 0.82378(18) 0.49077(11) 0.0376(8) Uani 1 1 d . . . . .
H41 H -0.034867 0.808826 0.515301 0.045 Uiso 1 1 calc R U . . .
C42 C -0.08130(13) 0.89316(19) 0.49412(13) 0.0493(10) Uani 1 1 d . . . . .
H42 H -0.076675 0.925324 0.521188 0.059 Uiso 1 1 calc R U . . .
C43 C -0.11256(13) 0.9156(2) 0.45792(13) 0.0485(9) Uani 1 1 d . . . . .
H43 H -0.128867 0.963606 0.459938 0.058 Uiso 1 1 calc R U . . .
C44 C -0.12011(12) 0.86849(19) 0.41903(13) 0.0428(9) Uani 1 1 d . . . . .
H44 H -0.141958 0.883780 0.394532 0.051 Uiso 1 1 calc R U . . .
C45 C -0.09581(10) 0.79868(17) 0.41560(11) 0.0323(8) Uani 1 1 d . . . . .
H45 H -0.100860 0.766500 0.388606 0.039 Uiso 1 1 calc R U . . .
C46 C 0.09264(10) 0.70986(17) 0.36000(10) 0.0273(7) Uani 1 1 d . . . . .
C47 C 0.09800(11) 0.63104(18) 0.36448(11) 0.0391(8) Uani 1 1 d . . . . .
H47 H 0.082730 0.604788 0.390190 0.047 Uiso 1 1 calc R U . . .
C48 C 0.12552(14) 0.5902(2) 0.33170(13) 0.0560(11) Uani 1 1 d . . . . .
H48 H 0.128782 0.535980 0.334769 0.067 Uiso 1 1 calc R U . . .
C49 C 0.14808(13) 0.6280(3) 0.29474(13) 0.0602(12) Uani 1 1 d . . . . .
H49 H 0.166963 0.599971 0.272309 0.072 Uiso 1 1 calc R U . . .
C50 C 0.14341(12) 0.7062(3) 0.29015(12) 0.0519(10) Uani 1 1 d . . . . .
H50 H 0.159446 0.732122 0.264761 0.062 Uiso 1 1 calc R U . . .
C51 C 0.11561(11) 0.7475(2) 0.32212(11) 0.0380(8) Uani 1 1 d . . . . .
H51 H 0.112083 0.801572 0.318389 0.046 Uiso 1 1 calc R U . . .
C52 C 0.02649(10) 0.83773(16) 0.37605(10) 0.0262(7) Uani 1 1 d . . . . .
C53 C 0.00320(10) 0.82447(17) 0.33237(10) 0.0313(8) Uani 1 1 d . . . . .
H53 H 0.008109 0.777364 0.315838 0.038 Uiso 1 1 calc R U . . .
C54 C -0.02703(11) 0.88026(19) 0.31332(12) 0.0394(8) Uani 1 1 d . . . . .
H54 H -0.042757 0.871428 0.283607 0.047 Uiso 1 1 calc R U . . .
C55 C -0.03435(12) 0.94813(19) 0.33714(13) 0.0444(9) Uani 1 1 d . . . . .
H55 H -0.055430 0.985831 0.323965 0.053 Uiso 1 1 calc R U . . .
C56 C -0.01168(12) 0.96209(18) 0.37955(14) 0.0468(9) Uani 1 1 d . . . . .
H56 H -0.016962 1.009454 0.395683 0.056 Uiso 1 1 calc R U . . .
C57 C 0.01919(11) 0.90721(16) 0.39934(12) 0.0356(8) Uani 1 1 d . . . . .
H57 H 0.035225 0.917354 0.428736 0.043 Uiso 1 1 calc R U . . .
C58 C 0.10195(10) 0.80573(16) 0.44500(11) 0.0268(7) Uani 1 1 d . . . . .
C59 C 0.14198(12) 0.8455(2) 0.42868(12) 0.0492(10) Uani 1 1 d . . . . .
H59 H 0.148283 0.847760 0.395326 0.059 Uiso 1 1 calc R U . . .
C60 C 0.17302(13) 0.8820(2) 0.46003(13) 0.0545(10) Uani 1 1 d . . . . .
H60 H 0.200367 0.909380 0.448268 0.065 Uiso 1 1 calc R U . . .
C61 C 0.16429(12) 0.87854(18) 0.50827(13) 0.0445(9) Uani 1 1 d . . . . .
H61 H 0.185128 0.904601 0.529945 0.053 Uiso 1 1 calc R U . . .
C62 C 0.12568(12) 0.8377(2) 0.52497(12) 0.0509(10) Uani 1 1 d . . . . .
H62 H 0.120182 0.834178 0.558421 0.061 Uiso 1 1 calc R U . . .
C63 C 0.09441(11) 0.80130(19) 0.49360(11) 0.0405(9) Uani 1 1 d . . . . .
H63 H 0.067545 0.773032 0.505646 0.049 Uiso 1 1 calc R U . . .
O1 O 0.18980(12) 0.35349(18) 0.37600(11) 0.0951(11) Uani 1 1 d . . . . .
C64 C 0.2072(2) 0.2791(3) 0.38203(17) 0.1021(18) Uani 1 1 d . . . . .
H64A H 0.180069 0.241820 0.380695 0.123 Uiso 1 1 calc R U . . .
H64B H 0.223397 0.274165 0.413469 0.123 Uiso 1 1 calc R U . . .
C65 C 0.24206(17) 0.2637(3) 0.34327(16) 0.0849(14) Uani 1 1 d . . . . .
H65A H 0.275593 0.260948 0.355908 0.102 Uiso 1 1 calc R U . . .
H65B H 0.234338 0.214492 0.327112 0.102 Uiso 1 1 calc R U . . .
C66 C 0.23690(19) 0.3281(3) 0.31035(19) 0.1019(18) Uani 1 1 d . . . . .
H66A H 0.229277 0.309556 0.277734 0.122 Uiso 1 1 calc R U . . .
H66B H 0.267133 0.358808 0.309156 0.122 Uiso 1 1 calc R U . . .
C67 C 0.1958(2) 0.3749(3) 0.32998(17) 0.1029(18) Uani 1 1 d . . . . .
H67A H 0.203549 0.430407 0.328031 0.123 Uiso 1 1 calc R U . . .
H67B H 0.165768 0.365103 0.311535 0.123 Uiso 1 1 calc R U . . .


_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
Mn1 Cl1 2.2443(8) . ?
Mn1 P1 2.3117(8) . ?
Mn1 S3 2.3668(8) . ?
Mn1 S2 2.3893(8) . ?
Mn1 S1 2.3943(8) . ?
S1 C1 1.755(3) . ?
S2 C10 1.768(3) . ?
S3 C19 1.768(3) . ?
P1 C24 1.803(3) . ?
P1 C15 1.806(3) . ?
P1 C6 1.807(3) . ?
Si1 C7 1.856(3) . ?
Si1 C8 1.862(3) . ?
Si1 C9 1.866(3) . ?
Si1 C2 1.888(3) . ?
Si2 C16 1.857(3) . ?
Si2 C18 1.872(3) . ?
Si2 C17 1.873(3) . ?
Si2 C11 1.886(3) . ?
Si3 C27 1.859(3) . ?
Si3 C26 1.862(3) . ?
Si3 C25 1.863(3) . ?
Si3 C20 1.889(3) . ?
C1 C6 1.419(4) . ?
C1 C2 1.425(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.394(4) . ?
C10 C15 1.415(4) . ?
C10 C11 1.421(4) . ?
C11 C12 1.402(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.399(4) . ?
C14 C15 1.378(4) . ?
C19 C24 1.398(4) . ?
C19 C20 1.423(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.375(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.396(4) . ?
P2 N1 1.584(2) . ?
P2 C34 1.794(3) . ?
P2 C28 1.797(3) . ?
P2 C40 1.799(3) . ?
P3 N1 1.578(2) . ?
P3 C46 1.792(3) . ?
P3 C58 1.795(3) . ?
P3 C52 1.799(3) . ?
C28 C29 1.391(4) . ?
C28 C33 1.398(4) . ?
C29 C30 1.381(4) . ?
C30 C31 1.381(4) . ?
C31 C32 1.373(4) . ?
C32 C33 1.383(4) . ?
C34 C39 1.394(4) . ?
C34 C35 1.396(4) . ?
C35 C36 1.389(4) . ?
C36 C37 1.370(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.387(4) . ?
C40 C45 1.387(4) . ?
C40 C41 1.395(4) . ?
C41 C42 1.385(4) . ?
C42 C43 1.385(4) . ?
C43 C44 1.377(4) . ?
C44 C45 1.389(4) . ?
C46 C47 1.384(4) . ?
C46 C51 1.397(4) . ?
C47 C48 1.386(4) . ?
C48 C49 1.374(5) . ?
C49 C50 1.371(5) . ?
C50 C51 1.379(4) . ?
C52 C57 1.387(4) . ?
C52 C53 1.400(4) . ?
C53 C54 1.385(4) . ?
C54 C55 1.370(4) . ?
C55 C56 1.362(4) . ?
C56 C57 1.393(4) . ?
C58 C63 1.378(4) . ?
C58 C59 1.379(4) . ?
C59 C60 1.379(4) . ?
C60 C61 1.372(5) . ?
C61 C62 1.361(4) . ?
C62 C63 1.383(4) . ?
O1 C67 1.350(5) . ?
O1 C64 1.389(5) . ?
C64 C65 1.473(5) . ?
C65 C66 1.456(6) . ?
C66 C67 1.498(6) . ?

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
Cl1 Mn1 P1 176.28(4) . . ?
Cl1 Mn1 S3 95.95(3) . . ?
P1 Mn1 S3 82.20(3) . . ?
Cl1 Mn1 S2 99.24(3) . . ?
P1 Mn1 S2 79.76(3) . . ?
S3 Mn1 S2 131.72(3) . . ?
Cl1 Mn1 S1 100.97(3) . . ?
P1 Mn1 S1 82.72(3) . . ?
S3 Mn1 S1 111.07(3) . . ?
S2 Mn1 S1 110.49(3) . . ?
C1 S1 Mn1 107.02(10) . . ?
C10 S2 Mn1 107.00(9) . . ?
C19 S3 Mn1 109.10(10) . . ?
C24 P1 C15 107.87(13) . . ?
C24 P1 C6 108.43(13) . . ?
C15 P1 C6 110.16(13) . . ?
C24 P1 Mn1 111.08(9) . . ?
C15 P1 Mn1 109.99(9) . . ?
C6 P1 Mn1 109.28(9) . . ?
C7 Si1 C8 106.74(15) . . ?
C7 Si1 C9 110.55(17) . . ?
C8 Si1 C9 107.96(17) . . ?
C7 Si1 C2 112.28(14) . . ?
C8 Si1 C2 107.53(14) . . ?
C9 Si1 C2 111.52(14) . . ?
C16 Si2 C18 107.27(16) . . ?
C16 Si2 C17 111.28(15) . . ?
C18 Si2 C17 107.34(15) . . ?
C16 Si2 C11 110.63(14) . . ?
C18 Si2 C11 107.74(14) . . ?
C17 Si2 C11 112.33(13) . . ?
C27 Si3 C26 106.70(17) . . ?
C27 Si3 C25 110.52(17) . . ?
C26 Si3 C25 107.33(17) . . ?
C27 Si3 C20 109.48(14) . . ?
C26 Si3 C20 108.71(15) . . ?
C25 Si3 C20 113.82(14) . . ?
C6 C1 C2 119.4(2) . . ?
C6 C1 S1 121.0(2) . . ?
C2 C1 S1 119.7(2) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 Si1 120.7(2) . . ?
C1 C2 Si1 122.4(2) . . ?
C4 C3 C2 123.5(3) . . ?
C5 C4 C3 119.4(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 P1 123.2(2) . . ?
C1 C6 P1 115.6(2) . . ?
C15 C10 C11 119.7(2) . . ?
C15 C10 S2 119.3(2) . . ?
C11 C10 S2 120.9(2) . . ?
C12 C11 C10 116.2(3) . . ?
C12 C11 Si2 118.8(2) . . ?
C10 C11 Si2 124.9(2) . . ?
C13 C12 C11 124.1(3) . . ?
C12 C13 C14 118.9(3) . . ?
C15 C14 C13 119.5(3) . . ?
C14 C15 C10 121.5(3) . . ?
C14 C15 P1 124.6(2) . . ?
C10 C15 P1 113.9(2) . . ?
C24 C19 C20 119.5(3) . . ?
C24 C19 S3 120.1(2) . . ?
C20 C19 S3 120.4(2) . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 Si3 119.0(2) . . ?
C19 C20 Si3 123.8(2) . . ?
C22 C21 C20 123.4(3) . . ?
C21 C22 C23 119.3(3) . . ?
C22 C23 C24 119.7(3) . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 P1 123.1(2) . . ?
C19 C24 P1 115.9(2) . . ?
N1 P2 C34 107.56(13) . . ?
N1 P2 C28 110.73(12) . . ?
C34 P2 C28 108.95(13) . . ?
N1 P2 C40 114.41(12) . . ?
C34 P2 C40 106.44(14) . . ?
C28 P2 C40 108.55(13) . . ?
N1 P3 C46 109.61(13) . . ?
N1 P3 C58 108.65(13) . . ?
C46 P3 C58 108.73(13) . . ?
N1 P3 C52 114.49(12) . . ?
C46 P3 C52 108.18(14) . . ?
C58 P3 C52 107.03(13) . . ?
P3 N1 P2 139.22(15) . . ?
C29 C28 C33 118.1(3) . . ?
C29 C28 P2 119.7(2) . . ?
C33 C28 P2 122.2(2) . . ?
C30 C29 C28 120.9(3) . . ?
C31 C30 C29 119.9(3) . . ?
C32 C31 C30 120.4(3) . . ?
C31 C32 C33 119.9(3) . . ?
C32 C33 C28 120.8(3) . . ?
C39 C34 C35 119.0(3) . . ?
C39 C34 P2 121.2(2) . . ?
C35 C34 P2 119.8(2) . . ?
C36 C35 C34 120.1(3) . . ?
C37 C36 C35 120.0(3) . . ?
C36 C37 C38 120.9(3) . . ?
C37 C38 C39 119.6(3) . . ?
C38 C39 C34 120.4(3) . . ?
C45 C40 C41 119.4(3) . . ?
C45 C40 P2 121.2(2) . . ?
C41 C40 P2 119.2(2) . . ?
C42 C41 C40 120.1(3) . . ?
C43 C42 C41 119.9(3) . . ?
C44 C43 C42 120.3(3) . . ?
C43 C44 C45 120.0(3) . . ?
C40 C45 C44 120.2(3) . . ?
C47 C46 C51 119.0(3) . . ?
C47 C46 P3 119.1(2) . . ?
C51 C46 P3 121.9(2) . . ?
C46 C47 C48 120.4(3) . . ?
C49 C48 C47 120.0(4) . . ?
C50 C49 C48 120.2(3) . . ?
C49 C50 C51 120.5(4) . . ?
C50 C51 C46 120.0(3) . . ?
C57 C52 C53 119.2(3) . . ?
C57 C52 P3 120.3(2) . . ?
C53 C52 P3 120.1(2) . . ?
C54 C53 C52 119.8(3) . . ?
C55 C54 C53 120.3(3) . . ?
C56 C55 C54 120.6(3) . . ?
C55 C56 C57 120.3(3) . . ?
C52 C57 C56 119.9(3) . . ?
C63 C58 C59 118.4(3) . . ?
C63 C58 P3 119.7(2) . . ?
C59 C58 P3 121.9(2) . . ?
C58 C59 C60 121.0(3) . . ?
C61 C60 C59 119.8(3) . . ?
C62 C61 C60 119.8(3) . . ?
C61 C62 C63 120.5(3) . . ?
C58 C63 C62 120.5(3) . . ?
C67 O1 C64 109.2(4) . . ?
O1 C64 C65 107.8(4) . . ?
C66 C65 C64 105.2(4) . . ?
C65 C66 C67 105.0(4) . . ?
O1 C67 C66 107.0(4) . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_ic15229
_database_code_depnum_ccdc_archive 'CCDC 1821466'
loop_
_audit_author_name
_audit_author_address
' Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H71 Mn N O P3 S3 Si3'
_chemical_formula_weight         1258.56

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'
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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0431(7)
_cell_length_b                   27.6116(14)
_cell_length_c                   17.2199(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.8492(12)
_cell_angle_gamma                90
_cell_volume                     6578.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8325
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.80

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             2640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.450
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_T_max  0.7641
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42853
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15105
_reflns_number_gt                11595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.9932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15105
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_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_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 0.34419(2) 0.70590(2) 0.06977(2) 0.01988(9) Uani 1 1 d . . . . .
S1 S 0.31114(4) 0.63260(2) 0.13758(3) 0.02401(13) Uani 1 1 d . . . . .
S2 S 0.19904(4) 0.74315(2) 0.00495(3) 0.02396(13) Uani 1 1 d . . . . .
S3 S 0.48335(4) 0.75207(2) 0.11136(4) 0.02743(14) Uani 1 1 d . . . . .
P1 P 0.29918(4) 0.74112(2) 0.18042(3) 0.01843(12) Uani 1 1 d . . . . .
Si1 Si 0.34424(5) 0.54530(2) 0.27941(4) 0.02695(15) Uani 1 1 d . . . . .
Si2 Si -0.02094(5) 0.78649(3) -0.05231(4) 0.03080(16) Uani 1 1 d . . . . .
Si3 Si 0.65831(5) 0.82731(3) 0.18472(4) 0.03227(17) Uani 1 1 d . . . . .
O1 O 0.38623(12) 0.68094(6) -0.02012(10) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.48009(17) 0.67618(9) -0.02755(14) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.5288(2) 0.63318(10) -0.00709(15) 0.0411(7) Uani 1 1 d . . . . .
H2 H 0.497538 0.607360 0.014983 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6243(3) 0.62799(14) -0.01913(19) 0.0624(10) Uani 1 1 d . . . . .
H3 H 0.657098 0.598202 -0.006431 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6715(2) 0.66576(17) -0.04932(19) 0.0638(11) Uani 1 1 d . . . . .
H4 H 0.736792 0.662261 -0.056277 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6232(2) 0.70805(14) -0.06897(18) 0.0525(9) Uani 1 1 d . . . . .
H5 H 0.654906 0.733967 -0.090345 0.063 Uiso 1 1 calc R U . . .
C6 C 0.52876(19) 0.71360(10) -0.05817(15) 0.0339(6) Uani 1 1 d . . . . .
H6 H 0.496455 0.743421 -0.071829 0.041 Uiso 1 1 calc R U . . .
C7 C 0.31919(15) 0.64846(8) 0.23818(13) 0.0198(5) Uani 1 1 d . . . . .
C8 C 0.31365(15) 0.69748(8) 0.25995(13) 0.0201(4) Uani 1 1 d . . . . .
C9 C 0.32263(16) 0.71119(8) 0.33847(14) 0.0254(5) Uani 1 1 d . . . . .
H9 H 0.320119 0.744479 0.351942 0.030 Uiso 1 1 calc R U . . .
C10 C 0.33525(19) 0.67633(9) 0.39706(15) 0.0312(6) Uani 1 1 d . . . . .
H10 H 0.341234 0.685310 0.450937 0.037 Uiso 1 1 calc R U . . .
C11 C 0.33900(18) 0.62788(9) 0.37558(15) 0.0293(5) Uani 1 1 d . . . . .
H11 H 0.346538 0.604142 0.416099 0.035 Uiso 1 1 calc R U . . .
C12 C 0.33227(16) 0.61223(8) 0.29759(14) 0.0232(5) Uani 1 1 d . . . . .
C13 C 0.44644(19) 0.53120(9) 0.22674(16) 0.0354(6) Uani 1 1 d . . . . .
H13A H 0.448361 0.496255 0.217131 0.053 Uiso 1 1 calc R U . . .
H13B H 0.507408 0.541434 0.259102 0.053 Uiso 1 1 calc R U . . .
H13C H 0.437228 0.548489 0.176310 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3742(2) 0.51414(10) 0.37712(17) 0.0394(7) Uani 1 1 d . . . . .
H14A H 0.323473 0.520858 0.408321 0.059 Uiso 1 1 calc R U . . .
H14B H 0.436263 0.526109 0.405271 0.059 Uiso 1 1 calc R U . . .
H14C H 0.378372 0.479135 0.368913 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2281(2) 0.51997(9) 0.22643(19) 0.0429(7) Uani 1 1 d . . . . .
H15A H 0.207352 0.538213 0.177648 0.064 Uiso 1 1 calc R U . . .
H15B H 0.178607 0.522515 0.260067 0.064 Uiso 1 1 calc R U . . .
H15C H 0.237145 0.485867 0.213722 0.064 Uiso 1 1 calc R U . . .
C16 C 0.13464(16) 0.76389(7) 0.07794(13) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.17493(15) 0.76178(8) 0.15837(13) 0.0209(5) Uani 1 1 d . . . . .
C18 C 0.12234(17) 0.77627(8) 0.21602(15) 0.0267(5) Uani 1 1 d . . . . .
H18 H 0.149775 0.773621 0.270241 0.032 Uiso 1 1 calc R U . . .
C19 C 0.03012(17) 0.79450(9) 0.19388(15) 0.0292(5) Uani 1 1 d . . . . .
H19 H -0.005834 0.805153 0.232650 0.035 Uiso 1 1 calc R U . . .
C20 C -0.00963(17) 0.79712(8) 0.11426(15) 0.0277(5) Uani 1 1 d . . . . .
H20 H -0.073224 0.809636 0.099945 0.033 Uiso 1 1 calc R U . . .
C21 C 0.03948(16) 0.78222(8) 0.05421(14) 0.0234(5) Uani 1 1 d . . . . .
C22 C -0.0339(2) 0.72642(11) -0.10191(17) 0.0453(7) Uani 1 1 d . . . . .
H22A H -0.063983 0.703575 -0.069916 0.068 Uiso 1 1 calc R U . . .
H22B H 0.030071 0.714361 -0.108046 0.068 Uiso 1 1 calc R U . . .
H22C H -0.074456 0.729690 -0.153916 0.068 Uiso 1 1 calc R U . . .
C23 C -0.1467(2) 0.80874(13) -0.05430(19) 0.0574(9) Uani 1 1 d . . . . .
H23A H -0.181682 0.808389 -0.108647 0.086 Uiso 1 1 calc R U . . .
H23B H -0.144718 0.841869 -0.033685 0.086 Uiso 1 1 calc R U . . .
H23C H -0.179680 0.787642 -0.021605 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0437(3) 0.83036(13) -0.1072(2) 0.0658(10) Uani 1 1 d . . . . .
H24A H 0.110081 0.819192 -0.106431 0.099 Uiso 1 1 calc R U . . .
H24B H 0.044804 0.862265 -0.082135 0.099 Uiso 1 1 calc R U . . .
H24C H 0.010132 0.832663 -0.161857 0.099 Uiso 1 1 calc R U . . .
C25 C 0.46384(16) 0.79272(8) 0.18623(13) 0.0210(5) Uani 1 1 d . . . . .
C26 C 0.37588(16) 0.79194(7) 0.21486(13) 0.0202(5) Uani 1 1 d . . . . .
C27 C 0.35584(17) 0.82705(8) 0.26761(14) 0.0244(5) Uani 1 1 d . . . . .
H27 H 0.295627 0.826824 0.285716 0.029 Uiso 1 1 calc R U . . .
C28 C 0.42361(18) 0.86224(8) 0.29364(14) 0.0278(5) Uani 1 1 d . . . . .
H28 H 0.409574 0.886811 0.328620 0.033 Uiso 1 1 calc R U . . .
C29 C 0.51220(18) 0.86157(8) 0.26852(14) 0.0275(5) Uani 1 1 d . . . . .
H29 H 0.558923 0.885348 0.288462 0.033 Uiso 1 1 calc R U . . .
C30 C 0.53575(16) 0.82723(8) 0.21486(13) 0.0242(5) Uani 1 1 d . . . . .
C31 C 0.7219(2) 0.76841(11) 0.2056(2) 0.0558(9) Uani 1 1 d . . . . .
H31A H 0.688543 0.743435 0.170656 0.084 Uiso 1 1 calc R U . . .
H31B H 0.722058 0.759268 0.260579 0.084 Uiso 1 1 calc R U . . .
H31C H 0.788643 0.771518 0.196460 0.084 Uiso 1 1 calc R U . . .
C32 C 0.7347(2) 0.87495(11) 0.24253(18) 0.0494(8) Uani 1 1 d . . . . .
H32A H 0.739313 0.868426 0.298998 0.074 Uiso 1 1 calc R U . . .
H32B H 0.705141 0.906813 0.230244 0.074 Uiso 1 1 calc R U . . .
H32C H 0.799458 0.874556 0.228617 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6456(2) 0.84334(13) 0.07799(17) 0.0536(8) Uani 1 1 d . . . . .
H33A H 0.708565 0.840525 0.061126 0.080 Uiso 1 1 calc R U . . .
H33B H 0.622022 0.876684 0.070025 0.080 Uiso 1 1 calc R U . . .
H33C H 0.599512 0.821222 0.046862 0.080 Uiso 1 1 calc R U . . .
P2 P 0.88215(4) 0.47269(2) 0.29855(3) 0.01891(12) Uani 1 1 d . . . . .
P3 P 0.80063(4) 0.56201(2) 0.21559(3) 0.01900(12) Uani 1 1 d . . . . .
N1 N 0.85363(13) 0.52758(6) 0.28228(11) 0.0221(4) Uani 1 1 d . . . . .
C34 C 0.89541(16) 0.43777(8) 0.21305(14) 0.0238(5) Uani 1 1 d . . . . .
C35 C 0.81876(18) 0.40978(8) 0.17591(14) 0.0289(5) Uani 1 1 d . . . . .
H35 H 0.761883 0.407151 0.198581 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8241(2) 0.38566(9) 0.10633(16) 0.0386(6) Uani 1 1 d . . . . .
H36 H 0.771404 0.366546 0.081358 0.046 Uiso 1 1 calc R U . . .
C37 C 0.9067(2) 0.38970(10) 0.07373(18) 0.0470(7) Uani 1 1 d . . . . .
H37 H 0.910785 0.373361 0.025855 0.056 Uiso 1 1 calc R U . . .
C38 C 0.9836(2) 0.41728(11) 0.11001(19) 0.0502(8) Uani 1 1 d . . . . .
H38 H 1.040259 0.419696 0.086989 0.060 Uiso 1 1 calc R U . . .
C39 C 0.97879(19) 0.44152(10) 0.17995(17) 0.0377(6) Uani 1 1 d . . . . .
H39 H 1.031823 0.460445 0.204872 0.045 Uiso 1 1 calc R U . . .
C40 C 0.99673(16) 0.47248(8) 0.36422(14) 0.0232(5) Uani 1 1 d . . . . .
C41 C 1.05161(18) 0.43071(9) 0.37753(17) 0.0353(6) Uani 1 1 d . . . . .
H41 H 1.029923 0.401536 0.351021 0.042 Uiso 1 1 calc R U . . .
C42 C 1.13885(19) 0.43174(11) 0.43004(18) 0.0451(7) Uani 1 1 d . . . . .
H42 H 1.176468 0.403106 0.439929 0.054 Uiso 1 1 calc R U . . .
C43 C 1.17064(19) 0.47433(11) 0.46771(16) 0.0415(7) Uani 1 1 d . . . . .
H43 H 1.230071 0.474827 0.503621 0.050 Uiso 1 1 calc R U . . .
C44 C 1.11715(19) 0.51594(11) 0.45373(16) 0.0381(6) Uani 1 1 d . . . . .
H44 H 1.140063 0.545235 0.479256 0.046 Uiso 1 1 calc R U . . .
C45 C 1.02978(17) 0.51526(9) 0.40245(14) 0.0286(5) Uani 1 1 d . . . . .
H45 H 0.992321 0.543990 0.393304 0.034 Uiso 1 1 calc R U . . .
C46 C 0.79324(15) 0.44227(8) 0.34549(13) 0.0198(4) Uani 1 1 d . . . . .
C47 C 0.81138(17) 0.39717(8) 0.38157(14) 0.0262(5) Uani 1 1 d . . . . .
H47 H 0.872025 0.381767 0.382337 0.031 Uiso 1 1 calc R U . . .
C48 C 0.74066(18) 0.37481(8) 0.41638(14) 0.0285(5) Uani 1 1 d . . . . .
H48 H 0.753496 0.344311 0.441529 0.034 Uiso 1 1 calc R U . . .
C49 C 0.65213(17) 0.39655(9) 0.41468(14) 0.0280(5) Uani 1 1 d . . . . .
H49 H 0.604011 0.381012 0.438431 0.034 Uiso 1 1 calc R U . . .
C50 C 0.63336(18) 0.44088(9) 0.37850(15) 0.0319(6) Uani 1 1 d . . . . .
H50 H 0.571962 0.455678 0.376770 0.038 Uiso 1 1 calc R U . . .
C51 C 0.70405(16) 0.46399(8) 0.34451(14) 0.0267(5) Uani 1 1 d . . . . .
H51 H 0.691155 0.494822 0.320518 0.032 Uiso 1 1 calc R U . . .
C52 C 0.71061(15) 0.59620(8) 0.25462(13) 0.0210(5) Uani 1 1 d . . . . .
C53 C 0.71290(17) 0.59634(9) 0.33555(14) 0.0287(5) Uani 1 1 d . . . . .
H53 H 0.760947 0.578336 0.369090 0.034 Uiso 1 1 calc R U . . .
C54 C 0.64494(19) 0.62281(10) 0.36736(17) 0.0387(6) Uani 1 1 d . . . . .
H54 H 0.645911 0.622463 0.422659 0.046 Uiso 1 1 calc R U . . .
C55 C 0.57638(18) 0.64946(10) 0.31940(18) 0.0393(7) Uani 1 1 d . . . . .
H55 H 0.530693 0.667926 0.341652 0.047 Uiso 1 1 calc R U . . .
C56 C 0.57352(19) 0.64956(9) 0.23950(18) 0.0385(7) Uani 1 1 d . . . . .
H56 H 0.525645 0.668047 0.206657 0.046 Uiso 1 1 calc R U . . .
C57 C 0.63988(17) 0.62292(9) 0.20609(16) 0.0310(6) Uani 1 1 d . . . . .
H57 H 0.637175 0.622866 0.150585 0.037 Uiso 1 1 calc R U . . .
C58 C 0.74292(16) 0.53049(8) 0.12887(13) 0.0228(5) Uani 1 1 d . . . . .
C59 C 0.65145(17) 0.51043(9) 0.12692(15) 0.0300(5) Uani 1 1 d . . . . .
H59 H 0.616903 0.516624 0.168731 0.036 Uiso 1 1 calc R U . . .
C60 C 0.6106(2) 0.48136(10) 0.06398(17) 0.0425(7) Uani 1 1 d . . . . .
H60 H 0.548139 0.467781 0.062614 0.051 Uiso 1 1 calc R U . . .
C61 C 0.6611(2) 0.47243(11) 0.00378(17) 0.0470(8) Uani 1 1 d . . . . .
H61 H 0.633324 0.452453 -0.039085 0.056 Uiso 1 1 calc R U . . .
C62 C 0.7515(2) 0.49214(11) 0.00491(16) 0.0448(7) Uani 1 1 d . . . . .
H62 H 0.785707 0.485756 -0.037078 0.054 Uiso 1 1 calc R U . . .
C63 C 0.79268(19) 0.52129(9) 0.06737(15) 0.0325(6) Uani 1 1 d . . . . .
H63 H 0.854901 0.534945 0.068051 0.039 Uiso 1 1 calc R U . . .
C64 C 0.88580(16) 0.60263(8) 0.18399(14) 0.0242(5) Uani 1 1 d . . . . .
C65 C 0.8547(2) 0.64215(10) 0.13693(18) 0.0422(7) Uani 1 1 d . . . . .
H65 H 0.787818 0.649797 0.125085 0.051 Uiso 1 1 calc R U . . .
C66 C 0.9218(2) 0.67061(11) 0.10707(19) 0.0519(8) Uani 1 1 d . . . . .
H66 H 0.900636 0.697673 0.074612 0.062 Uiso 1 1 calc R U . . .
C67 C 1.0186(2) 0.65973(10) 0.12430(18) 0.0444(7) Uani 1 1 d . . . . .
H67 H 1.063993 0.678707 0.102557 0.053 Uiso 1 1 calc R U . . .
C68 C 1.0496(2) 0.62163(10) 0.1727(2) 0.0453(7) Uani 1 1 d . . . . .
H68 H 1.116768 0.614954 0.186187 0.054 Uiso 1 1 calc R U . . .
C69 C 0.98363(18) 0.59272(9) 0.20225(17) 0.0353(6) Uani 1 1 d . . . . .
H69 H 1.005609 0.565961 0.235166 0.042 Uiso 1 1 calc R U . . .


_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
Mn O1 1.8795(16) . ?
Mn P1 2.3211(6) . ?
Mn S3 2.3405(7) . ?
Mn S2 2.3833(7) . ?
Mn S1 2.4208(7) . ?
S1 C7 1.771(2) . ?
S2 C16 1.765(2) . ?
S3 C25 1.766(2) . ?
P1 C26 1.806(2) . ?
P1 C8 1.809(2) . ?
P1 C17 1.813(2) . ?
Si1 C15 1.864(3) . ?
Si1 C13 1.865(2) . ?
Si1 C14 1.872(3) . ?
Si1 C12 1.887(2) . ?
Si2 C22 1.860(3) . ?
Si2 C23 1.864(3) . ?
Si2 C24 1.865(3) . ?
Si2 C21 1.888(2) . ?
Si3 C31 1.861(3) . ?
Si3 C33 1.869(3) . ?
Si3 C32 1.872(3) . ?
Si3 C30 1.881(2) . ?
O1 C1 1.352(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.399(4) . ?
C3 C4 1.384(5) . ?
C4 C5 1.364(5) . ?
C5 C6 1.378(4) . ?
C7 C8 1.410(3) . ?
C7 C12 1.420(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.399(3) . ?
C16 C17 1.405(3) . ?
C16 C21 1.422(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.391(3) . ?
C20 C21 1.399(3) . ?
C25 C26 1.406(3) . ?
C25 C30 1.414(3) . ?
C26 C27 1.390(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.402(3) . ?
P2 N1 1.5803(18) . ?
P2 C34 1.796(2) . ?
P2 C40 1.802(2) . ?
P2 C46 1.807(2) . ?
P3 N1 1.5761(19) . ?
P3 C64 1.791(2) . ?
P3 C58 1.797(2) . ?
P3 C52 1.798(2) . ?
C34 C35 1.389(3) . ?
C34 C39 1.391(3) . ?
C35 C36 1.384(4) . ?
C36 C37 1.377(4) . ?
C37 C38 1.381(4) . ?
C38 C39 1.390(4) . ?
C40 C41 1.384(3) . ?
C40 C45 1.393(3) . ?
C41 C42 1.393(4) . ?
C42 C43 1.380(4) . ?
C43 C44 1.371(4) . ?
C44 C45 1.384(3) . ?
C46 C51 1.386(3) . ?
C46 C47 1.396(3) . ?
C47 C48 1.389(3) . ?
C48 C49 1.376(3) . ?
C49 C50 1.378(3) . ?
C50 C51 1.391(3) . ?
C52 C53 1.388(3) . ?
C52 C57 1.395(3) . ?
C53 C54 1.387(3) . ?
C54 C55 1.371(4) . ?
C55 C56 1.370(4) . ?
C56 C57 1.387(3) . ?
C58 C63 1.388(3) . ?
C58 C59 1.394(3) . ?
C59 C60 1.391(3) . ?
C60 C61 1.375(4) . ?
C61 C62 1.379(4) . ?
C62 C63 1.388(4) . ?
C64 C69 1.383(3) . ?
C64 C65 1.384(3) . ?
C65 C66 1.392(4) . ?
C66 C67 1.374(4) . ?
C67 C68 1.367(4) . ?
C68 C69 1.384(3) . ?

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
O1 Mn P1 176.14(6) . . ?
O1 Mn S3 95.06(5) . . ?
P1 Mn S3 81.43(2) . . ?
O1 Mn S2 97.84(6) . . ?
P1 Mn S2 82.67(2) . . ?
S3 Mn S2 120.71(3) . . ?
O1 Mn S1 101.76(6) . . ?
P1 Mn S1 81.53(2) . . ?
S3 Mn S1 121.78(3) . . ?
S2 Mn S1 111.57(2) . . ?
C7 S1 Mn 106.23(7) . . ?
C16 S2 Mn 107.93(8) . . ?
C25 S3 Mn 110.12(8) . . ?
C26 P1 C8 106.58(10) . . ?
C26 P1 C17 108.83(10) . . ?
C8 P1 C17 110.33(10) . . ?
C26 P1 Mn 111.36(8) . . ?
C8 P1 Mn 109.34(7) . . ?
C17 P1 Mn 110.33(8) . . ?
C15 Si1 C13 111.44(13) . . ?
C15 Si1 C14 108.09(13) . . ?
C13 Si1 C14 105.55(12) . . ?
C15 Si1 C12 110.69(11) . . ?
C13 Si1 C12 112.52(11) . . ?
C14 Si1 C12 108.28(12) . . ?
C22 Si2 C23 105.53(14) . . ?
C22 Si2 C24 111.35(17) . . ?
C23 Si2 C24 108.55(17) . . ?
C22 Si2 C21 112.50(12) . . ?
C23 Si2 C21 107.77(13) . . ?
C24 Si2 C21 110.86(14) . . ?
C31 Si3 C33 111.03(17) . . ?
C31 Si3 C32 107.41(15) . . ?
C33 Si3 C32 107.83(14) . . ?
C31 Si3 C30 112.18(12) . . ?
C33 Si3 C30 109.49(13) . . ?
C32 Si3 C30 108.78(12) . . ?
C1 O1 Mn 124.21(14) . . ?
O1 C1 C2 120.4(2) . . ?
O1 C1 C6 120.9(2) . . ?
C2 C1 C6 118.7(2) . . ?
C1 C2 C3 119.6(3) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 119.2(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C6 C1 121.0(3) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 S1 120.00(17) . . ?
C12 C7 S1 120.60(17) . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 P1 122.34(17) . . ?
C7 C8 P1 116.24(17) . . ?
C10 C9 C8 119.9(2) . . ?
C9 C10 C11 118.7(2) . . ?
C10 C11 C12 123.6(2) . . ?
C11 C12 C7 117.0(2) . . ?
C11 C12 Si1 117.95(17) . . ?
C7 C12 Si1 125.07(17) . . ?
C17 C16 C21 119.9(2) . . ?
C17 C16 S2 121.31(16) . . ?
C21 C16 S2 118.80(17) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 P1 123.33(18) . . ?
C16 C17 P1 115.48(16) . . ?
C19 C18 C17 119.6(2) . . ?
C18 C19 C20 119.4(2) . . ?
C19 C20 C21 123.2(2) . . ?
C20 C21 C16 116.7(2) . . ?
C20 C21 Si2 120.21(17) . . ?
C16 C21 Si2 123.05(17) . . ?
C26 C25 C30 120.4(2) . . ?
C26 C25 S3 120.09(16) . . ?
C30 C25 S3 119.47(17) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 P1 125.48(17) . . ?
C25 C26 P1 114.02(16) . . ?
C28 C27 C26 119.9(2) . . ?
C27 C28 C29 119.7(2) . . ?
C28 C29 C30 122.7(2) . . ?
C29 C30 C25 116.8(2) . . ?
C29 C30 Si3 120.74(17) . . ?
C25 C30 Si3 122.49(17) . . ?
N1 P2 C34 115.36(10) . . ?
N1 P2 C40 106.65(10) . . ?
C34 P2 C40 107.83(11) . . ?
N1 P2 C46 110.59(10) . . ?
C34 P2 C46 107.07(10) . . ?
C40 P2 C46 109.21(10) . . ?
N1 P3 C64 110.03(11) . . ?
N1 P3 C58 113.76(10) . . ?
C64 P3 C58 106.29(11) . . ?
N1 P3 C52 108.60(10) . . ?
C64 P3 C52 109.49(10) . . ?
C58 P3 C52 108.60(10) . . ?
P3 N1 P2 141.39(13) . . ?
C35 C34 C39 119.5(2) . . ?
C35 C34 P2 119.69(18) . . ?
C39 C34 P2 120.56(18) . . ?
C36 C35 C34 120.9(2) . . ?
C37 C36 C35 119.2(3) . . ?
C36 C37 C38 120.6(3) . . ?
C37 C38 C39 120.5(3) . . ?
C38 C39 C34 119.2(3) . . ?
C41 C40 C45 119.8(2) . . ?
C41 C40 P2 121.26(19) . . ?
C45 C40 P2 118.91(17) . . ?
C40 C41 C42 119.6(3) . . ?
C43 C42 C41 120.0(3) . . ?
C44 C43 C42 120.5(2) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C40 120.0(2) . . ?
C51 C46 C47 119.2(2) . . ?
C51 C46 P2 119.05(17) . . ?
C47 C46 P2 121.79(17) . . ?
C48 C47 C46 119.9(2) . . ?
C49 C48 C47 120.5(2) . . ?
C48 C49 C50 119.9(2) . . ?
C49 C50 C51 120.2(2) . . ?
C46 C51 C50 120.3(2) . . ?
C53 C52 C57 119.5(2) . . ?
C53 C52 P3 118.67(17) . . ?
C57 C52 P3 121.86(18) . . ?
C54 C53 C52 119.9(2) . . ?
C55 C54 C53 120.3(3) . . ?
C56 C55 C54 120.2(2) . . ?
C55 C56 C57 120.6(3) . . ?
C56 C57 C52 119.5(2) . . ?
C63 C58 C59 119.4(2) . . ?
C63 C58 P3 120.54(19) . . ?
C59 C58 P3 119.68(18) . . ?
C60 C59 C58 120.3(2) . . ?
C61 C60 C59 119.6(3) . . ?
C60 C61 C62 120.8(3) . . ?
C61 C62 C63 120.0(3) . . ?
C62 C63 C58 120.0(3) . . ?
C69 C64 C65 119.4(2) . . ?
C69 C64 P3 119.73(18) . . ?
C65 C64 P3 120.74(19) . . ?
C64 C65 C66 119.7(3) . . ?
C67 C66 C65 120.3(3) . . ?
C68 C67 C66 120.0(3) . . ?
C67 C68 C69 120.3(3) . . ?
C64 C69 C68 120.2(2) . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_ic16640
_database_code_depnum_ccdc_archive 'CCDC 1821464'
loop_
_audit_author_name
_audit_author_address
' Gene-Hsiang Lee'
;Instrumentation Center National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H64 Mn O P2 S3 Si3'
_chemical_formula_weight         990.35

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'
Si Si 0.0817 0.0704 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9507(4)
_cell_length_b                   19.2495(8)
_cell_length_c                   25.3023(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.6307(11)
_cell_angle_gamma                90
_cell_volume                     5242.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5180
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      21.83

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40144
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12045
_reflns_number_gt                8849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+2.3412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12045
_refine_ls_number_parameters     563
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.053
_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_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 0.21605(4) 0.72907(2) 0.33758(2) 0.02381(11) Uani 1 1 d . . . . .
S1 S 0.06287(7) 0.69689(4) 0.38921(3) 0.03052(17) Uani 1 1 d . . . . .
S2 S 0.23906(7) 0.66511(4) 0.26008(3) 0.03509(18) Uani 1 1 d . . . . .
S3 S 0.40658(7) 0.77373(4) 0.38954(3) 0.03176(17) Uani 1 1 d . . . . .
P1 P 0.30054(6) 0.62940(4) 0.37739(3) 0.02174(15) Uani 1 1 d . . . . .
P2 P 0.06495(7) 0.85218(4) 0.25648(3) 0.02898(17) Uani 1 1 d . . . . .
Si1 Si -0.16755(7) 0.60783(4) 0.43217(3) 0.03073(19) Uani 1 1 d . . . . .
Si2 Si 0.33503(10) 0.56615(5) 0.16667(4) 0.0467(2) Uani 1 1 d . . . . .
Si3 Si 0.60440(8) 0.82542(4) 0.50132(3) 0.0359(2) Uani 1 1 d . . . . .
O1 O 0.13818(18) 0.81195(10) 0.30265(8) 0.0344(5) Uani 1 1 d . . . . .
C1 C 0.1801(2) 0.57182(13) 0.38931(10) 0.0229(5) Uani 1 1 d . . . . .
C2 C 0.0733(2) 0.60590(14) 0.39875(10) 0.0246(6) Uani 1 1 d . . . . .
C3 C -0.0234(2) 0.56725(14) 0.41465(10) 0.0270(6) Uani 1 1 d . . . . .
C4 C -0.0087(3) 0.49532(15) 0.41747(11) 0.0304(6) Uani 1 1 d . . . . .
H4 H -0.072329 0.468225 0.428257 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0942(3) 0.46146(15) 0.40530(11) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.098676 0.412183 0.406310 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1903(3) 0.49992(14) 0.39169(11) 0.0279(6) Uani 1 1 d . . . . .
H6 H 0.262322 0.477496 0.384060 0.033 Uiso 1 1 calc R U . . .
C7 C -0.2571(3) 0.53603(16) 0.45694(12) 0.0358(7) Uani 1 1 d . . . . .
H7A H -0.330189 0.555292 0.468937 0.054 Uiso 1 1 calc R U . . .
H7B H -0.204236 0.512402 0.487074 0.054 Uiso 1 1 calc R U . . .
H7C H -0.283758 0.502743 0.427789 0.054 Uiso 1 1 calc R U . . .
C8 C -0.1229(3) 0.67117(16) 0.48794(13) 0.0399(7) Uani 1 1 d . . . . .
H8A H -0.090666 0.713529 0.473958 0.060 Uiso 1 1 calc R U . . .
H8B H -0.058537 0.650729 0.515651 0.060 Uiso 1 1 calc R U . . .
H8C H -0.195844 0.682600 0.503575 0.060 Uiso 1 1 calc R U . . .
C9 C -0.2642(3) 0.64945(17) 0.37246(13) 0.0422(8) Uani 1 1 d . . . . .
H9A H -0.338883 0.669395 0.382623 0.063 Uiso 1 1 calc R U . . .
H9B H -0.288320 0.614570 0.344256 0.063 Uiso 1 1 calc R U . . .
H9C H -0.216275 0.686323 0.359027 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3865(2) 0.58375(14) 0.33446(11) 0.0250(6) Uani 1 1 d . . . . .
C11 C 0.3450(3) 0.59723(15) 0.27973(11) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.3905(3) 0.55572(15) 0.24128(12) 0.0339(7) Uani 1 1 d . . . . .
C13 C 0.4776(3) 0.50548(17) 0.26103(13) 0.0419(8) Uani 1 1 d . . . . .
H13 H 0.509345 0.477265 0.235871 0.050 Uiso 1 1 calc R U . . .
C14 C 0.5209(3) 0.49399(17) 0.31485(13) 0.0409(8) Uani 1 1 d . . . . .
H14 H 0.582307 0.459575 0.326171 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4738(3) 0.53324(15) 0.35235(12) 0.0316(6) Uani 1 1 d . . . . .
H15 H 0.501062 0.525523 0.389751 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4048(4) 0.4957(2) 0.13148(15) 0.0659(11) Uani 1 1 d . . . . .
H16A H 0.370360 0.497521 0.092901 0.099 Uiso 1 1 calc R U . . .
H16B H 0.385595 0.450513 0.145880 0.099 Uiso 1 1 calc R U . . .
H16C H 0.495082 0.501855 0.137136 0.099 Uiso 1 1 calc R U . . .
C17 C 0.1630(4) 0.5557(3) 0.14918(16) 0.0753(13) Uani 1 1 d . . . . .
H17A H 0.122986 0.590129 0.168914 0.113 Uiso 1 1 calc R U . . .
H17B H 0.140087 0.508889 0.158984 0.113 Uiso 1 1 calc R U . . .
H17C H 0.135483 0.562697 0.110442 0.113 Uiso 1 1 calc R U . . .
C18 C 0.3885(4) 0.65118(19) 0.14493(14) 0.0582(10) Uani 1 1 d . . . . .
H18A H 0.362961 0.655887 0.105888 0.087 Uiso 1 1 calc R U . . .
H18B H 0.479272 0.653826 0.154547 0.087 Uiso 1 1 calc R U . . .
H18C H 0.351544 0.688734 0.162876 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3962(2) 0.64966(14) 0.44103(10) 0.0231(5) Uani 1 1 d . . . . .
C20 C 0.4463(2) 0.71677(13) 0.44485(10) 0.0237(6) Uani 1 1 d . . . . .
C21 C 0.5276(2) 0.73729(14) 0.49253(10) 0.0268(6) Uani 1 1 d . . . . .
C22 C 0.5498(3) 0.68896(15) 0.53415(11) 0.0310(6) Uani 1 1 d . . . . .
H22 H 0.604284 0.701628 0.566423 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4969(3) 0.62363(15) 0.53106(11) 0.0312(6) Uani 1 1 d . . . . .
H23 H 0.513279 0.592913 0.560917 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4201(2) 0.60351(14) 0.48403(10) 0.0264(6) Uani 1 1 d . . . . .
H24 H 0.383768 0.558524 0.481041 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7026(3) 0.83974(18) 0.44970(13) 0.0464(8) Uani 1 1 d . . . . .
H25A H 0.649945 0.840257 0.413895 0.070 Uiso 1 1 calc R U . . .
H25B H 0.763658 0.802185 0.451641 0.070 Uiso 1 1 calc R U . . .
H25C H 0.745870 0.884329 0.456357 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4869(4) 0.89559(18) 0.49832(16) 0.0567(10) Uani 1 1 d . . . . .
H26A H 0.528970 0.939938 0.508110 0.085 Uiso 1 1 calc R U . . .
H26B H 0.431310 0.885166 0.523516 0.085 Uiso 1 1 calc R U . . .
H26C H 0.438410 0.898679 0.461748 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7069(4) 0.8270(2) 0.56923(13) 0.0571(10) Uani 1 1 d . . . . .
H27A H 0.745239 0.873008 0.575659 0.086 Uiso 1 1 calc R U . . .
H27B H 0.772007 0.791756 0.570753 0.086 Uiso 1 1 calc R U . . .
H27C H 0.657237 0.817188 0.596842 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1007(2) 0.82739(15) 0.19259(11) 0.0285(6) Uani 1 1 d . . . . .
C29 C 0.1844(3) 0.86571(16) 0.16970(13) 0.0373(7) Uani 1 1 d . . . . .
H29 H 0.220763 0.906439 0.187120 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2155(3) 0.84481(17) 0.12142(13) 0.0401(8) Uani 1 1 d . . . . .
H30 H 0.274565 0.871164 0.106753 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1639(3) 0.78770(18) 0.09440(12) 0.0390(8) Uani 1 1 d . . . . .
C32 C 0.0800(3) 0.74926(18) 0.11722(12) 0.0436(8) Uani 1 1 d . . . . .
H32 H 0.043239 0.708985 0.099254 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0490(3) 0.76857(16) 0.16582(12) 0.0380(7) Uani 1 1 d . . . . .
H33 H -0.008208 0.741265 0.180898 0.046 Uiso 1 1 calc R U . . .
C34 C 0.1986(3) 0.7667(2) 0.04154(13) 0.0543(10) Uani 1 1 d . . . . .
H34A H 0.168088 0.801690 0.014148 0.081 Uiso 1 1 calc R U . . .
H34B H 0.161110 0.721602 0.030299 0.081 Uiso 1 1 calc R U . . .
H34C H 0.289224 0.763203 0.045910 0.081 Uiso 1 1 calc R U . . .
C35 C -0.0984(3) 0.84072(15) 0.25310(11) 0.0310(6) Uani 1 1 d . . . . .
C36 C -0.1840(3) 0.84759(17) 0.20538(12) 0.0381(7) Uani 1 1 d . . . . .
H36 H -0.156147 0.858140 0.172902 0.046 Uiso 1 1 calc R U . . .
C37 C -0.3096(3) 0.83912(17) 0.20507(12) 0.0396(7) Uani 1 1 d . . . . .
H37 H -0.366750 0.844103 0.172146 0.047 Uiso 1 1 calc R U . . .
C38 C -0.3541(3) 0.82362(15) 0.25132(13) 0.0363(7) Uani 1 1 d . . . . .
C39 C -0.2686(3) 0.81795(16) 0.29857(12) 0.0393(8) Uani 1 1 d . . . . .
H39 H -0.297171 0.808089 0.331003 0.047 Uiso 1 1 calc R U . . .
C40 C -0.1424(3) 0.82617(16) 0.30015(12) 0.0369(7) Uani 1 1 d . . . . .
H40 H -0.085841 0.821883 0.333302 0.044 Uiso 1 1 calc R U . . .
C41 C -0.4903(3) 0.81116(19) 0.25049(16) 0.0516(9) Uani 1 1 d . . . . .
H41A H -0.538522 0.826814 0.216024 0.077 Uiso 1 1 calc R U . . .
H41B H -0.516263 0.837124 0.279843 0.077 Uiso 1 1 calc R U . . .
H41C H -0.504591 0.761452 0.255056 0.077 Uiso 1 1 calc R U . . .
C42 C 0.1025(3) 0.94206(15) 0.26562(11) 0.0313(6) Uani 1 1 d . . . . .
C43 C 0.0304(3) 0.99258(17) 0.23609(13) 0.0467(9) Uani 1 1 d . . . . .
H43 H -0.045021 0.979874 0.213126 0.056 Uiso 1 1 calc R U . . .
C44 C 0.0667(3) 1.06108(17) 0.23963(13) 0.0478(9) Uani 1 1 d . . . . .
H44 H 0.016347 1.094905 0.218628 0.057 Uiso 1 1 calc R U . . .
C45 C 0.1738(3) 1.08151(16) 0.27274(12) 0.0404(8) Uani 1 1 d . . . . .
C46 C 0.2440(4) 1.03175(18) 0.30315(17) 0.0612(11) Uani 1 1 d . . . . .
H46 H 0.317909 1.045106 0.326897 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2095(3) 0.96266(18) 0.29995(15) 0.0543(10) Uani 1 1 d . . . . .
H47 H 0.259555 0.929149 0.321448 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2147(4) 1.15618(17) 0.27509(15) 0.0573(10) Uani 1 1 d . . . . .
H48A H 0.158693 1.183056 0.247954 0.086 Uiso 1 1 calc R U . . .
H48B H 0.299569 1.159084 0.267972 0.086 Uiso 1 1 calc R U . . .
H48C H 0.212637 1.175053 0.310885 0.086 Uiso 1 1 calc R U . . .
C49 C 0.0043(5) 0.9672(2) 0.4852(2) 0.108(2) Uani 1 1 d D . . . .
H49A H -0.066973 0.965272 0.454831 0.129 Uiso 1 1 calc R U . . .
H49B H -0.005002 0.928104 0.509558 0.129 Uiso 1 1 calc R U . . .
C50 C 0.1196(6) 0.9559(4) 0.4636(3) 0.164(3) Uani 1 1 d D . . . .
H50A H 0.134057 0.996695 0.441655 0.196 Uiso 1 1 calc R U . . .
H50B H 0.190748 0.952365 0.493908 0.196 Uiso 1 1 calc R U . . .
C51 C 0.1151(7) 0.8936(4) 0.4307(3) 0.149(3) Uani 1 1 d D . . . .
H51A H 0.085302 0.854498 0.449599 0.224 Uiso 1 1 calc R U . . .
H51B H 0.198454 0.883229 0.423906 0.224 Uiso 1 1 calc R U . . .
H51C H 0.058447 0.901170 0.396376 0.224 Uiso 1 1 calc R U . . .


_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
Mn O1 1.9432(19) . ?
Mn P1 2.2819(8) . ?
Mn S2 2.3679(8) . ?
Mn S1 2.3902(8) . ?
Mn S3 2.4102(8) . ?
S1 C2 1.769(3) . ?
S2 C11 1.757(3) . ?
S3 C20 1.768(3) . ?
P1 C1 1.790(3) . ?
P1 C10 1.793(3) . ?
P1 C19 1.794(3) . ?
P2 O1 1.5039(19) . ?
P2 C42 1.784(3) . ?
P2 C35 1.789(3) . ?
P2 C28 1.797(3) . ?
Si1 C9 1.858(3) . ?
Si1 C8 1.861(3) . ?
Si1 C7 1.868(3) . ?
Si1 C3 1.885(3) . ?
Si2 C18 1.856(4) . ?
Si2 C16 1.862(4) . ?
Si2 C17 1.865(4) . ?
Si2 C12 1.884(3) . ?
Si3 C26 1.857(4) . ?
Si3 C25 1.859(3) . ?
Si3 C27 1.872(3) . ?
Si3 C21 1.888(3) . ?
C1 C6 1.389(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.394(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.381(4) . ?
C10 C15 1.380(4) . ?
C10 C11 1.400(4) . ?
C11 C12 1.419(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.375(4) . ?
C14 C15 1.385(4) . ?
C19 C24 1.392(4) . ?
C19 C20 1.400(4) . ?
C20 C21 1.417(4) . ?
C21 C22 1.393(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.380(4) . ?
C28 C29 1.385(4) . ?
C28 C33 1.385(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.361(5) . ?
C31 C32 1.386(4) . ?
C31 C34 1.511(4) . ?
C32 C33 1.386(4) . ?
C35 C36 1.392(4) . ?
C35 C40 1.392(4) . ?
C36 C37 1.383(4) . ?
C37 C38 1.381(4) . ?
C38 C39 1.380(4) . ?
C38 C41 1.507(4) . ?
C39 C40 1.384(4) . ?
C42 C47 1.382(4) . ?
C42 C43 1.382(4) . ?
C43 C44 1.375(5) . ?
C44 C45 1.367(5) . ?
C45 C46 1.372(5) . ?
C45 C48 1.504(4) . ?
C46 C47 1.381(5) . ?
C49 C49 1.479(7) 3_576 ?
C49 C50 1.483(7) . ?
C50 C51 1.455(7) . ?

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
O1 Mn P1 177.77(7) . . ?
O1 Mn S2 98.92(6) . . ?
P1 Mn S2 80.33(3) . . ?
O1 Mn S1 99.67(6) . . ?
P1 Mn S1 79.00(3) . . ?
S2 Mn S1 120.70(3) . . ?
O1 Mn S3 102.61(6) . . ?
P1 Mn S3 79.60(3) . . ?
S2 Mn S3 115.06(3) . . ?
S1 Mn S3 114.74(3) . . ?
C2 S1 Mn 107.28(9) . . ?
C11 S2 Mn 108.54(9) . . ?
C20 S3 Mn 105.80(9) . . ?
C1 P1 C10 106.50(12) . . ?
C1 P1 C19 108.02(12) . . ?
C10 P1 C19 111.44(12) . . ?
C1 P1 Mn 110.09(9) . . ?
C10 P1 Mn 111.10(9) . . ?
C19 P1 Mn 109.60(9) . . ?
O1 P2 C42 108.76(13) . . ?
O1 P2 C35 111.04(12) . . ?
C42 P2 C35 109.30(14) . . ?
O1 P2 C28 112.88(12) . . ?
C42 P2 C28 106.92(13) . . ?
C35 P2 C28 107.82(13) . . ?
C9 Si1 C8 111.38(16) . . ?
C9 Si1 C7 109.65(14) . . ?
C8 Si1 C7 108.13(14) . . ?
C9 Si1 C3 111.29(14) . . ?
C8 Si1 C3 109.59(13) . . ?
C7 Si1 C3 106.63(13) . . ?
C18 Si2 C16 108.73(18) . . ?
C18 Si2 C17 112.6(2) . . ?
C16 Si2 C17 107.1(2) . . ?
C18 Si2 C12 109.26(15) . . ?
C16 Si2 C12 108.45(16) . . ?
C17 Si2 C12 110.58(17) . . ?
C26 Si3 C25 110.46(17) . . ?
C26 Si3 C27 108.61(18) . . ?
C25 Si3 C27 108.41(17) . . ?
C26 Si3 C21 111.00(15) . . ?
C25 Si3 C21 110.68(14) . . ?
C27 Si3 C21 107.57(14) . . ?
P2 O1 Mn 154.48(13) . . ?
C6 C1 C2 121.5(2) . . ?
C6 C1 P1 124.7(2) . . ?
C2 C1 P1 113.79(19) . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 S1 118.4(2) . . ?
C3 C2 S1 121.8(2) . . ?
C4 C3 C2 116.8(2) . . ?
C4 C3 Si1 119.6(2) . . ?
C2 C3 Si1 123.6(2) . . ?
C5 C4 C3 123.2(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C1 119.1(3) . . ?
C15 C10 C11 122.3(3) . . ?
C15 C10 P1 123.8(2) . . ?
C11 C10 P1 113.4(2) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 S2 119.6(2) . . ?
C12 C11 S2 121.5(2) . . ?
C13 C12 C11 116.8(3) . . ?
C13 C12 Si2 120.6(2) . . ?
C11 C12 Si2 122.5(2) . . ?
C14 C13 C12 123.9(3) . . ?
C13 C14 C15 119.2(3) . . ?
C10 C15 C14 118.9(3) . . ?
C24 C19 C20 121.4(2) . . ?
C24 C19 P1 123.9(2) . . ?
C20 C19 P1 114.77(19) . . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 S3 118.8(2) . . ?
C21 C20 S3 121.7(2) . . ?
C22 C21 C20 116.9(2) . . ?
C22 C21 Si3 120.0(2) . . ?
C20 C21 Si3 123.2(2) . . ?
C23 C22 C21 123.6(3) . . ?
C24 C23 C22 119.2(3) . . ?
C23 C24 C19 119.5(3) . . ?
C29 C28 C33 118.2(3) . . ?
C29 C28 P2 120.4(2) . . ?
C33 C28 P2 121.3(2) . . ?
C28 C29 C30 120.2(3) . . ?
C31 C30 C29 122.0(3) . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 C34 120.8(3) . . ?
C32 C31 C34 121.3(3) . . ?
C33 C32 C31 121.1(3) . . ?
C28 C33 C32 120.5(3) . . ?
C36 C35 C40 118.5(3) . . ?
C36 C35 P2 122.5(2) . . ?
C40 C35 P2 119.0(2) . . ?
C37 C36 C35 120.2(3) . . ?
C38 C37 C36 121.8(3) . . ?
C39 C38 C37 117.5(3) . . ?
C39 C38 C41 120.8(3) . . ?
C37 C38 C41 121.7(3) . . ?
C38 C39 C40 122.0(3) . . ?
C39 C40 C35 119.9(3) . . ?
C47 C42 C43 118.1(3) . . ?
C47 C42 P2 120.6(2) . . ?
C43 C42 P2 121.2(2) . . ?
C44 C43 C42 120.7(3) . . ?
C45 C44 C43 121.4(3) . . ?
C44 C45 C46 118.1(3) . . ?
C44 C45 C48 121.0(3) . . ?
C46 C45 C48 120.9(3) . . ?
C45 C46 C47 121.4(3) . . ?
C46 C47 C42 120.3(3) . . ?
C49 C49 C50 116.8(7) 3_576 . ?
C51 C50 C49 113.0(6) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.071

