# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_CU-3757
_audit_block_doi                 10.5517/ccdc.csd.cc2c13m5
_database_code_depnum_ccdc_archive 'CCDC 2175816'
loop_
_audit_author_name
_audit_author_address
'Shweta Kalra'
;TU Berlin
Germany
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H67 Br2 Mn N7 O Si2'
_chemical_formula_weight         968.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.52850(10)
_cell_length_b                   17.37800(10)
_cell_length_c                   34.2234(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9830.06(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    32270
_cell_measurement_theta_min      2.5420
_cell_measurement_theta_max      73.8130

_exptl_crystal_description       rhombic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             4040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    4.848
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.44552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68256
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         73.917
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9930
_reflns_number_gt                8945
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0372P)²+10.9433P] 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         9930
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0838
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Br1 Br 0.66267(2) 0.23191(2) 0.13754(2) 0.04378(8) Uani 1 1 d . . . . .
Br2 Br 0.53550(2) 0.31698(2) 0.04572(2) 0.04900(9) Uani 1 1 d . . . . .
Mn3 Mn 0.58132(2) 0.34312(2) 0.11423(2) 0.02548(8) Uani 1 1 d . . . . .
Si4 Si 0.44672(3) 0.33980(3) 0.15161(2) 0.02354(11) Uani 1 1 d . . . . .
Si5 Si 0.66786(3) 0.46544(3) 0.12706(2) 0.02607(12) Uani 1 1 d . . . . .
N1 N 0.38045(10) 0.25570(10) 0.14564(5) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.55015(10) 0.44180(10) 0.19050(5) 0.0250(3) Uani 1 1 d . . . . .
N3 N 0.77552(11) 0.46596(10) 0.11240(5) 0.0280(4) Uani 1 1 d . . . . .
N4 N 0.43944(10) 0.36458(11) 0.20110(5) 0.0287(4) Uani 1 1 d . . . . .
N5 N 0.66317(11) 0.51189(11) 0.17240(5) 0.0301(4) Uani 1 1 d . . . . .
N6 N 0.68425(11) 0.54021(10) 0.08948(5) 0.0298(4) Uani 1 1 d . . . . .
N7 N 0.35124(11) 0.37014(11) 0.12838(5) 0.0286(4) Uani 1 1 d . . . . .
C8 C 0.75937(13) 0.51418(12) 0.08292(6) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.32101(14) 0.44159(14) 0.11024(7) 0.0352(5) Uani 1 1 d . . . . .
C10 C 0.32935(12) 0.29658(13) 0.12353(6) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.50067(12) 0.40978(12) 0.21702(6) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.51091(14) 0.42178(13) 0.25714(6) 0.0310(5) Uani 1 1 d . . . . .
H12 H 0.475128 0.401019 0.275276 0.037 Uiso 1 1 calc R U . . .
C13 C 0.61388(12) 0.48350(11) 0.20218(6) 0.0257(4) Uani 1 1 d . . . . .
C14 C 0.62870(13) 0.49748(13) 0.24199(6) 0.0314(5) Uani 1 1 d . . . . .
H14 H 0.672446 0.527202 0.250009 0.038 Uiso 1 1 calc R U . . .
C15 C 0.86220(16) 0.59389(14) 0.04752(7) 0.0406(5) Uani 1 1 d . . . . .
H15 H 0.863136 0.627988 0.068459 0.049 Uiso 1 1 calc R U . . .
C16 C 0.71880(15) 0.57550(14) 0.18220(7) 0.0382(5) Uani 1 1 d . . . . .
H16A H 0.753282 0.585780 0.159871 0.046 Uiso 1 1 calc R U . . .
H16B H 0.753239 0.559621 0.203690 0.046 Uiso 1 1 calc R U . . .
C17 C 0.57617(14) 0.46561(14) 0.26871(6) 0.0329(5) Uani 1 1 d . . . . .
H17 H 0.584944 0.473864 0.295227 0.039 Uiso 1 1 calc R U . . .
C18 C 0.26443(15) 0.26719(14) 0.09746(7) 0.0364(5) Uani 1 1 d . . . . .
C19 C 0.86014(18) 0.49268(18) -0.01480(7) 0.0493(7) Uani 1 1 d . . . . .
H19 H 0.859895 0.458643 -0.035771 0.059 Uiso 1 1 calc R U . . .
C20 C 0.84916(13) 0.42099(14) 0.12159(7) 0.0328(5) Uani 1 1 d . . . . .
C21 C 0.81176(13) 0.53006(13) 0.04849(6) 0.0295(4) Uani 1 1 d . . . . .
C22 C 0.45696(17) 0.16173(15) 0.18093(8) 0.0465(6) Uani 1 1 d . . . . .
H22A H 0.505999 0.185107 0.171703 0.070 Uiso 1 1 calc R U . . .
H22B H 0.466057 0.107904 0.185465 0.070 Uiso 1 1 calc R U . . .
H22C H 0.440567 0.185949 0.204862 0.070 Uiso 1 1 calc R U . . .
C23 C 0.83365(16) 0.38568(17) 0.16164(7) 0.0440(6) Uani 1 1 d . . . . .
H23A H 0.826697 0.425932 0.180558 0.066 Uiso 1 1 calc R U . . .
H23B H 0.878881 0.354153 0.168955 0.066 Uiso 1 1 calc R U . . .
H23C H 0.785605 0.354697 0.160657 0.066 Uiso 1 1 calc R U . . .
C24 C 0.31257(16) 0.4082(2) 0.23383(8) 0.0522(7) Uani 1 1 d . . . . .
H24A H 0.341550 0.450644 0.245080 0.078 Uiso 1 1 calc R U . . .
H24B H 0.271312 0.391413 0.251635 0.078 Uiso 1 1 calc R U . . .
H24C H 0.288035 0.424182 0.209728 0.078 Uiso 1 1 calc R U . . .
C25 C 0.36244(17) 0.50672(15) 0.13274(9) 0.0462(6) Uani 1 1 d . . . . .
H25A H 0.343850 0.506716 0.159313 0.069 Uiso 1 1 calc R U . . .
H25B H 0.349499 0.555123 0.120755 0.069 Uiso 1 1 calc R U . . .
H25C H 0.419971 0.499156 0.132257 0.069 Uiso 1 1 calc R U . . .
C26 C 0.37066(15) 0.34253(15) 0.22599(7) 0.0392(6) Uani 1 1 d . . . . .
H26A H 0.391166 0.323481 0.250724 0.047 Uiso 1 1 calc R U . . .
H26B H 0.341394 0.300885 0.213486 0.047 Uiso 1 1 calc R U . . .
C27 C 0.62894(15) 0.58447(15) 0.06387(7) 0.0393(5) Uani 1 1 d . . . . .
C28 C 0.39055(14) 0.17163(13) 0.15029(7) 0.0325(5) Uani 1 1 d . . . . .
C29 C 0.81034(15) 0.47925(14) 0.01710(7) 0.0373(5) Uani 1 1 d . . . . .
H29 H 0.776297 0.436644 0.017500 0.045 Uiso 1 1 calc R U . . .
C30 C 0.91121(17) 0.60674(18) 0.01526(8) 0.0517(7) Uani 1 1 d . . . . .
H30 H 0.944899 0.649581 0.014516 0.062 Uiso 1 1 calc R U . . .
C31 C 0.92279(17) 0.4732(2) 0.12341(11) 0.0606(8) Uani 1 1 d . . . . .
H31A H 0.933666 0.493657 0.097882 0.091 Uiso 1 1 calc R U . . .
H31B H 0.968729 0.444292 0.132280 0.091 Uiso 1 1 calc R U . . .
H31C H 0.912496 0.514768 0.141228 0.091 Uiso 1 1 calc R U . . .
C32 C 0.41682(19) 0.13434(16) 0.11214(8) 0.0482(6) Uani 1 1 d . . . . .
H32A H 0.374402 0.139433 0.093149 0.072 Uiso 1 1 calc R U . . .
H32B H 0.427830 0.080786 0.116508 0.072 Uiso 1 1 calc R U . . .
H32C H 0.464805 0.159261 0.102669 0.072 Uiso 1 1 calc R U . . .
C33 C 0.22945(16) 0.44862(17) 0.11482(9) 0.0491(7) Uani 1 1 d . . . . .
H33A H 0.203308 0.410015 0.099227 0.074 Uiso 1 1 calc R U . . .
H33B H 0.212360 0.498712 0.106346 0.074 Uiso 1 1 calc R U . . .
H33C H 0.215101 0.441561 0.141762 0.074 Uiso 1 1 calc R U . . .
C34 C 0.6711(2) 0.65413(17) 0.04563(11) 0.0636(9) Uani 1 1 d . . . . .
H34A H 0.697842 0.683139 0.065705 0.095 Uiso 1 1 calc R U . . .
H34B H 0.631677 0.686065 0.032918 0.095 Uiso 1 1 calc R U . . .
H34C H 0.710196 0.636904 0.026827 0.095 Uiso 1 1 calc R U . . .
C35 C 0.28043(19) 0.25295(16) 0.05837(7) 0.0490(7) Uani 1 1 d . . . . .
H35 H 0.332040 0.260285 0.048211 0.059 Uiso 1 1 calc R U . . .
C36 C 0.2170(3) 0.2272(2) 0.03451(8) 0.0706(11) Uani 1 1 d . . . . .
H36 H 0.226742 0.217175 0.008237 0.085 Uiso 1 1 calc R U . . .
C37 C 0.31263(16) 0.13619(16) 0.16587(9) 0.0467(6) Uani 1 1 d . . . . .
H37A H 0.295866 0.163289 0.188939 0.070 Uiso 1 1 calc R U . . .
H37B H 0.321807 0.083065 0.172150 0.070 Uiso 1 1 calc R U . . .
H37C H 0.271114 0.139902 0.146344 0.070 Uiso 1 1 calc R U . . .
C38 C 0.34456(19) 0.44606(17) 0.06721(8) 0.0515(7) Uani 1 1 d . . . . .
H38A H 0.401849 0.438475 0.064640 0.077 Uiso 1 1 calc R U . . .
H38B H 0.330234 0.495690 0.057027 0.077 Uiso 1 1 calc R U . . .
H38C H 0.316434 0.406813 0.052889 0.077 Uiso 1 1 calc R U . . .
C39 C 0.67511(18) 0.64932(15) 0.19356(9) 0.0496(7) Uani 1 1 d . . . . .
H39A H 0.641148 0.665625 0.172362 0.074 Uiso 1 1 calc R U . . .
H39B H 0.714134 0.688717 0.199163 0.074 Uiso 1 1 calc R U . . .
H39C H 0.642513 0.640150 0.216299 0.074 Uiso 1 1 calc R U . . .
C40 C 0.5964(2) 0.53343(19) 0.03156(10) 0.0609(8) Uani 1 1 d . . . . .
H40A H 0.640484 0.515455 0.015727 0.091 Uiso 1 1 calc R U . . .
H40B H 0.559432 0.562306 0.015669 0.091 Uiso 1 1 calc R U . . .
H40C H 0.568782 0.490220 0.042836 0.091 Uiso 1 1 calc R U . . .
C41 C 0.18735(17) 0.25654(19) 0.11238(9) 0.0526(7) Uani 1 1 d . . . . .
H41 H 0.177060 0.266175 0.138643 0.063 Uiso 1 1 calc R U . . .
C42 C 0.90997(18) 0.55620(19) -0.01556(8) 0.0545(7) Uani 1 1 d . . . . .
H42 H 0.943002 0.564914 -0.037115 0.065 Uiso 1 1 calc R U . . .
C43 C 0.86150(19) 0.35643(17) 0.09208(8) 0.0528(7) Uani 1 1 d . . . . .
H43A H 0.812831 0.326541 0.090081 0.079 Uiso 1 1 calc R U . . .
H43B H 0.905139 0.323990 0.100529 0.079 Uiso 1 1 calc R U . . .
H43C H 0.874323 0.378064 0.067019 0.079 Uiso 1 1 calc R U . . .
C44 C 0.1411(2) 0.2168(2) 0.04944(11) 0.0807(13) Uani 1 1 d . . . . .
H44 H 0.099704 0.199566 0.033244 0.097 Uiso 1 1 calc R U . . .
C51 C 0.5605(3) 0.6100(3) 0.08999(12) 0.108(2) Uani 1 1 d . . . . .
H51A H 0.535136 0.565644 0.101439 0.163 Uiso 1 1 calc R U . . .
H51B H 0.521398 0.637932 0.074852 0.163 Uiso 1 1 calc R U . . .
H51C H 0.581263 0.642509 0.110305 0.163 Uiso 1 1 calc R U . . .
C54 C 0.1254(2) 0.2315(2) 0.08809(11) 0.0752(11) Uani 1 1 d . . . . .
H54 H 0.073534 0.224618 0.097993 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5569(2) 0.1375(2) 0.28211(13) 0.0789(11) Uani 1 1 d . . . . .
H3A H 0.508925 0.125812 0.266883 0.095 Uiso 1 1 calc R U . . .
H3B H 0.567608 0.095083 0.299797 0.095 Uiso 1 1 calc R U . . .
C4 C 0.6394(3) 0.2399(3) 0.26097(12) 0.0983(15) Uani 1 1 d . . . . .
H4A H 0.695945 0.253910 0.258576 0.118 Uiso 1 1 calc R U . . .
H4B H 0.608594 0.267699 0.241386 0.118 Uiso 1 1 calc R U . . .
C5 C 0.6283(2) 0.1525(2) 0.25604(13) 0.0777(11) Uani 1 1 d . . . . .
H5A H 0.616576 0.139028 0.229117 0.093 Uiso 1 1 calc R U . . .
H5B H 0.675711 0.124452 0.264717 0.093 Uiso 1 1 calc R U . . .
O2 O 0.6112(3) 0.2561(2) 0.29765(10) 0.1134(11) Uani 1 1 d . . . . .
C1 C 0.5473(3) 0.2080(4) 0.3031(2) 0.151(3) Uani 1 1 d . . . . .
H1A H 0.498175 0.233396 0.294438 0.181 Uiso 1 1 calc R U . . .
H1B H 0.541694 0.196926 0.330719 0.181 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
Br1 Mn3 2.4859(4) . ?
Br2 Mn3 2.5054(4) . ?
Mn3 Si4 2.5669(6) . ?
Mn3 Si5 2.5996(7) . ?
Si4 N4 1.7517(17) . ?
Si4 N1 1.8378(18) . ?
Si4 N7 1.8440(18) . ?
Si4 C10 2.291(2) . ?
Si5 N5 1.7509(18) . ?
Si5 N6 1.8481(19) . ?
Si5 N3 1.8487(18) . ?
Si5 C8 2.299(2) . ?
N1 C10 1.338(3) . ?
N1 C28 1.479(3) . ?
N2 C13 1.340(3) . ?
N2 C11 1.343(3) . ?
N3 C8 1.338(3) . ?
N3 C20 1.480(3) . ?
N4 C11 1.392(3) . ?
N4 C26 1.471(3) . ?
N5 C13 1.395(3) . ?
N5 C16 1.476(3) . ?
N6 C8 1.340(3) . ?
N6 C27 1.482(3) . ?
N7 C10 1.339(3) . ?
N7 C9 1.475(3) . ?
C8 C21 1.488(3) . ?
C9 C38 1.525(3) . ?
C9 C33 1.526(3) . ?
C9 C25 1.530(3) . ?
C10 C18 1.486(3) . ?
C11 C12 1.399(3) . ?
C12 C17 1.379(3) . ?
C13 C14 1.406(3) . ?
C14 C17 1.377(3) . ?
C15 C30 1.388(3) . ?
C15 C21 1.388(3) . ?
C16 C39 1.522(4) . ?
C18 C41 1.385(4) . ?
C18 C35 1.386(3) . ?
C19 C42 1.378(4) . ?
C19 C29 1.387(3) . ?
C20 C31 1.520(4) . ?
C20 C43 1.523(3) . ?
C20 C23 1.524(3) . ?
C21 C29 1.391(3) . ?
C22 C28 1.528(3) . ?
C24 C26 1.515(4) . ?
C27 C51 1.509(4) . ?
C27 C40 1.516(4) . ?
C27 C34 1.530(4) . ?
C28 C32 1.521(3) . ?
C28 C37 1.524(3) . ?
C30 C42 1.373(4) . ?
C35 C36 1.401(4) . ?
C36 C44 1.367(6) . ?
C41 C54 1.388(4) . ?
C44 C54 1.372(5) . ?
C3 C1 1.429(7) . ?
C3 C5 1.502(5) . ?
C4 O2 1.368(5) . ?
C4 C5 1.539(6) . ?
O2 C1 1.360(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
Br1 Mn3 Br2 108.837(15) . . ?
Br1 Mn3 Si4 106.940(19) . . ?
Br2 Mn3 Si4 101.559(18) . . ?
Br1 Mn3 Si5 106.492(18) . . ?
Br2 Mn3 Si5 118.204(19) . . ?
Si4 Mn3 Si5 114.28(2) . . ?
N4 Si4 N1 105.20(8) . . ?
N4 Si4 N7 106.72(9) . . ?
N1 Si4 N7 70.70(8) . . ?
N4 Si4 C10 115.34(8) . . ?
N1 Si4 C10 35.72(8) . . ?
N7 Si4 C10 35.75(8) . . ?
N4 Si4 Mn3 122.40(6) . . ?
N1 Si4 Mn3 118.62(6) . . ?
N7 Si4 Mn3 121.36(6) . . ?
C10 Si4 Mn3 122.15(6) . . ?
N5 Si5 N6 107.40(9) . . ?
N5 Si5 N3 106.31(8) . . ?
N6 Si5 N3 70.53(8) . . ?
N5 Si5 C8 116.20(8) . . ?
N6 Si5 C8 35.65(8) . . ?
N3 Si5 C8 35.60(8) . . ?
N5 Si5 Mn3 120.15(6) . . ?
N6 Si5 Mn3 122.55(6) . . ?
N3 Si5 Mn3 119.19(6) . . ?
C8 Si5 Mn3 123.52(6) . . ?
C10 N1 C28 131.05(18) . . ?
C10 N1 Si4 90.96(13) . . ?
C28 N1 Si4 134.93(15) . . ?
C13 N2 C11 120.10(17) . . ?
C8 N3 C20 130.89(18) . . ?
C8 N3 Si5 90.89(13) . . ?
C20 N3 Si5 136.99(15) . . ?
C11 N4 C26 118.81(17) . . ?
C11 N4 Si4 117.86(13) . . ?
C26 N4 Si4 123.29(14) . . ?
C13 N5 C16 117.55(17) . . ?
C13 N5 Si5 120.69(14) . . ?
C16 N5 Si5 121.27(14) . . ?
C8 N6 C27 130.36(18) . . ?
C8 N6 Si5 90.86(13) . . ?
C27 N6 Si5 133.32(15) . . ?
C10 N7 C9 131.29(18) . . ?
C10 N7 Si4 90.67(13) . . ?
C9 N7 Si4 135.39(15) . . ?
N3 C8 N6 105.65(18) . . ?
N3 C8 C21 126.65(19) . . ?
N6 C8 C21 127.52(19) . . ?
N3 C8 Si5 53.51(10) . . ?
N6 C8 Si5 53.49(10) . . ?
C21 C8 Si5 166.24(16) . . ?
N7 C9 C38 111.26(19) . . ?
N7 C9 C33 111.1(2) . . ?
C38 C9 C33 110.4(2) . . ?
N7 C9 C25 105.02(18) . . ?
C38 C9 C25 109.5(2) . . ?
C33 C9 C25 109.4(2) . . ?
N1 C10 N7 105.45(17) . . ?
N1 C10 C18 127.8(2) . . ?
N7 C10 C18 126.7(2) . . ?
N1 C10 Si4 53.31(10) . . ?
N7 C10 Si4 53.58(10) . . ?
C18 C10 Si4 167.35(16) . . ?
N2 C11 N4 114.33(17) . . ?
N2 C11 C12 121.87(19) . . ?
N4 C11 C12 123.79(18) . . ?
C17 C12 C11 117.32(19) . . ?
N2 C13 N5 115.64(17) . . ?
N2 C13 C14 121.32(19) . . ?
N5 C13 C14 123.05(19) . . ?
C17 C14 C13 117.67(19) . . ?
C30 C15 C21 119.9(2) . . ?
N5 C16 C39 113.2(2) . . ?
C14 C17 C12 121.65(19) . . ?
C41 C18 C35 120.5(2) . . ?
C41 C18 C10 119.3(2) . . ?
C35 C18 C10 120.2(2) . . ?
C42 C19 C29 120.3(2) . . ?
N3 C20 C31 110.6(2) . . ?
N3 C20 C43 110.99(19) . . ?
C31 C20 C43 111.1(2) . . ?
N3 C20 C23 105.39(18) . . ?
C31 C20 C23 109.8(2) . . ?
C43 C20 C23 108.8(2) . . ?
C15 C21 C29 120.0(2) . . ?
C15 C21 C8 121.1(2) . . ?
C29 C21 C8 118.9(2) . . ?
N4 C26 C24 113.3(2) . . ?
N6 C27 C51 105.4(2) . . ?
N6 C27 C40 110.3(2) . . ?
C51 C27 C40 109.8(3) . . ?
N6 C27 C34 111.8(2) . . ?
C51 C27 C34 110.6(3) . . ?
C40 C27 C34 109.1(2) . . ?
N1 C28 C32 111.13(19) . . ?
N1 C28 C37 110.0(2) . . ?
C32 C28 C37 111.7(2) . . ?
N1 C28 C22 105.45(18) . . ?
C32 C28 C22 109.6(2) . . ?
C37 C28 C22 108.8(2) . . ?
C19 C29 C21 119.4(2) . . ?
C42 C30 C15 120.0(3) . . ?
C18 C35 C36 118.5(3) . . ?
C44 C36 C35 120.7(3) . . ?
C18 C41 C54 119.9(3) . . ?
C30 C42 C19 120.5(2) . . ?
C36 C44 C54 120.6(3) . . ?
C44 C54 C41 119.8(3) . . ?
C1 C3 C5 103.7(4) . . ?
O2 C4 C5 105.3(4) . . ?
C3 C5 C4 101.5(3) . . ?
C1 O2 C4 105.2(4) . . ?
O2 C1 C3 111.9(4) . . ?

_refine_diff_density_max         1.346
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_CU-3991
_audit_block_doi                 10.5517/ccdc.csd.cc2c13q8
_database_code_depnum_ccdc_archive 'CCDC 2175819'
loop_
_audit_author_name
_audit_author_address
'Shweta Kalra'
;TU Berlin
Germany
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT915_CU-3991             
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         38 %
RESPONSE: Due to the absence of anomalous scatterers, the absolute structure cannot be inequivocally determined.
;
# Added during the CSD deposition process: Monday 30 May 2022 02:03 PM
# end Validation Reply Form


_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            'C48 H65 Mn N7 O3 Si2'
_chemical_formula_weight         899.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.1252(3)
_cell_length_b                   18.0882(5)
_cell_length_c                   13.3966(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.606(3)
_cell_angle_gamma                90
_cell_volume                     2384.69(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    3349
_cell_measurement_theta_min      3.3690
_cell_measurement_theta_max      73.8790

_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.105
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_device_type  'Cu Kα'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9115
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         67.485
_diffrn_reflns_theta_full        67.485
_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 0.702
_diffrn_reflns_point_group_measured_fraction_full 0.702
_reflns_number_total             6018
_reflns_number_gt                5332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.358
_reflns_Friedel_fraction_max     0.384
_reflns_Friedel_fraction_full    0.384

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0696P)²+1.4954P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.019(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6018
_refine_ls_number_parameters     659
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_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 0.27558(8) 0.39225(6) 0.27812(7) 0.0265(2) Uani 1 1 d . . . . .
Si1 Si 0.06790(15) 0.34661(9) 0.21880(12) 0.0263(3) Uani 1 1 d . . . . .
Si2 Si 0.22923(15) 0.43447(10) 0.43332(13) 0.0294(4) Uani 1 1 d . . . . .
N2 N -0.0835(5) 0.3744(3) 0.2542(4) 0.0298(11) Uani 1 1 d . . . . .
N1 N 0.0285(5) 0.4582(3) 0.3749(4) 0.0278(10) Uani 1 1 d . . . . .
O3 O 0.3501(5) 0.3234(3) 0.0999(3) 0.0463(12) Uani 1 1 d . . . . .
N7 N 0.0039(5) 0.3373(3) 0.0769(4) 0.0282(10) Uani 1 1 d . . . . .
N6 N 0.0326(5) 0.2473(3) 0.1840(4) 0.0302(11) Uani 1 1 d . . . . .
N4 N 0.2095(5) 0.3726(3) 0.5403(4) 0.0325(12) Uani 1 1 d . . . . .
N5 N 0.3992(4) 0.4310(4) 0.5478(4) 0.0388(14) Uani 1 1 d . . . . .
N3 N 0.1818(5) 0.5262(3) 0.4694(4) 0.0345(12) Uani 1 1 d . . . . .
O2 O 0.4447(5) 0.5235(3) 0.2639(4) 0.0582(15) Uani 1 1 d . . . . .
C40 C 0.3704(6) 0.3228(4) 0.3573(5) 0.0324(14) Uani 1 1 d . . . . .
C12 C -0.1382(7) 0.1724(4) -0.0327(6) 0.0410(16) Uani 1 1 d . . . . .
H12 H -0.204792 0.176999 0.006460 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0402(6) 0.3877(4) -0.0122(4) 0.0343(13) Uani 1 1 d . . . . .
O1 O 0.4280(5) 0.2747(3) 0.4075(4) 0.0462(12) Uani 1 1 d . . . . .
C42 C 0.3148(6) 0.3520(4) 0.1675(5) 0.0382(15) Uani 1 1 d . . . . .
C8 C 0.0785(7) 0.2043(4) -0.0629(5) 0.0369(14) Uani 1 1 d . . . . .
H8 H 0.161134 0.231354 -0.045009 0.044 Uiso 1 1 calc R U . . .
C5 C -0.0877(5) 0.4391(4) 0.3073(4) 0.0284(12) Uani 1 1 d . . . . .
C6 C 0.0051(6) 0.2648(4) 0.0825(5) 0.0290(12) Uani 1 1 d . . . . .
C1 C 0.0483(6) 0.5248(4) 0.4204(5) 0.0329(14) Uani 1 1 d . . . . .
C38 C -0.2171(6) 0.3423(4) 0.2026(5) 0.0357(14) Uani 1 1 d . . . . .
H38A H -0.203559 0.305722 0.150971 0.043 Uiso 1 1 calc R U . . .
H38B H -0.276296 0.382071 0.165947 0.043 Uiso 1 1 calc R U . . .
C28 C 0.0970(6) 0.3476(4) 0.5870(5) 0.0323(13) Uani 1 1 d . . . . .
C2 C -0.0582(7) 0.5754(4) 0.4121(5) 0.0391(15) Uani 1 1 d . . . . .
H2 H -0.046041 0.622272 0.444860 0.047 Uiso 1 1 calc R U . . .
C4 C -0.1996(6) 0.4863(4) 0.2993(5) 0.0337(14) Uani 1 1 d . . . . .
H4 H -0.285837 0.472940 0.257744 0.040 Uiso 1 1 calc R U . . .
C41 C 0.3824(6) 0.4715(4) 0.2749(5) 0.0386(16) Uani 1 1 d . . . . .
C10 C -0.0670(9) 0.1190(4) -0.1752(6) 0.052(2) Uani 1 1 d . . . . .
H10 H -0.085266 0.088200 -0.234289 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3414(5) 0.3813(5) 0.5934(4) 0.0374(16) Uani 1 1 d . . . . .
C3 C -0.1832(7) 0.5524(4) 0.3524(6) 0.0425(17) Uani 1 1 d . . . . .
H3 H -0.260201 0.583273 0.348156 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0165(6) 0.2125(4) -0.0048(5) 0.0339(14) Uani 1 1 d . . . . .
C36 C 0.2401(8) 0.5878(4) 0.5354(6) 0.0511(19) Uani 1 1 d . . . . .
H36A H 0.323690 0.570901 0.584368 0.061 Uiso 1 1 calc R U . . .
H36B H 0.174727 0.603769 0.575685 0.061 Uiso 1 1 calc R U . . .
C35A C 0.622(3) 0.460(2) 0.675(3) 0.042(5) Uani 0.390(14) 1 d . U P A 2
H35A H 0.654852 0.419152 0.721575 0.062 Uiso 0.390(14) 1 calc R U P A 2
H35B H 0.560066 0.491038 0.703641 0.062 Uiso 0.390(14) 1 calc R U P A 2
H35C H 0.698605 0.490149 0.665729 0.062 Uiso 0.390(14) 1 calc R U P A 2
C14 C 0.4042(6) 0.3350(6) 0.6832(6) 0.053(2) Uani 1 1 d . . . . .
C26 C 0.2238(7) 0.1590(4) 0.2108(6) 0.0444(17) Uani 1 1 d . . . . .
H26A H 0.212370 0.152844 0.136556 0.067 Uiso 1 1 calc R U . . .
H26B H 0.260030 0.113221 0.245937 0.067 Uiso 1 1 calc R U . . .
H26C H 0.287136 0.199675 0.235028 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0552(8) 0.1571(4) -0.1470(6) 0.0475(18) Uani 1 1 d . . . . .
H9 H 0.122563 0.150950 -0.185101 0.057 Uiso 1 1 calc R U . . .
C22 C -0.0950(9) 0.4584(4) 0.0273(6) 0.055(2) Uani 1 1 d . . . . .
H22A H -0.177669 0.446752 0.050226 0.082 Uiso 1 1 calc R U . . .
H22B H -0.115942 0.495033 -0.028043 0.082 Uiso 1 1 calc R U . . .
H22C H -0.026237 0.478470 0.085003 0.082 Uiso 1 1 calc R U . . .
C23 C 0.0821(8) 0.4092(5) -0.0534(6) 0.058(2) Uani 1 1 d . . . . .
H23A H 0.153530 0.429038 0.002642 0.086 Uiso 1 1 calc R U . . .
H23B H 0.055175 0.446901 -0.106869 0.086 Uiso 1 1 calc R U . . .
H23C H 0.116338 0.365532 -0.082530 0.086 Uiso 1 1 calc R U . . .
C29 C -0.0306(6) 0.3330(4) 0.5018(5) 0.0419(17) Uani 1 1 d . . . . .
H29A H -0.073277 0.380163 0.476483 0.063 Uiso 1 1 calc R U . . .
H29B H -0.094615 0.303036 0.529080 0.063 Uiso 1 1 calc R U . . .
H29C H -0.005352 0.306468 0.445206 0.063 Uiso 1 1 calc R U . . .
C11 C -0.1610(8) 0.1263(4) -0.1169(6) 0.0500(19) Uani 1 1 d . . . . .
H11 H -0.243333 0.098994 -0.134989 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5492(11) 0.5371(7) 0.5168(10) 0.041(3) Uani 0.610(14) 1 d . U P A 1
H33A H 0.488888 0.538961 0.447918 0.062 Uiso 0.610(14) 1 calc R U P A 1
H33B H 0.642597 0.547667 0.512429 0.062 Uiso 0.610(14) 1 calc R U P A 1
H33C H 0.520118 0.573953 0.560763 0.062 Uiso 0.610(14) 1 calc R U P A 1
C31 C 0.1286(8) 0.2755(5) 0.6474(9) 0.073(3) Uani 1 1 d . . . . .
H31A H 0.174642 0.241275 0.609936 0.110 Uiso 1 1 calc R U . . .
H31B H 0.043770 0.253076 0.655761 0.110 Uiso 1 1 calc R U . . .
H31C H 0.187747 0.285758 0.715078 0.110 Uiso 1 1 calc R U . . .
C39 C -0.2881(6) 0.3048(5) 0.2773(6) 0.0449(17) Uani 1 1 d . . . . .
H39A H -0.229878 0.265443 0.314173 0.067 Uiso 1 1 calc R U . . .
H39B H -0.374261 0.283431 0.239197 0.067 Uiso 1 1 calc R U . . .
H39C H -0.305999 0.341221 0.326615 0.067 Uiso 1 1 calc R U . . .
C32 C 0.5429(13) 0.4592(8) 0.5630(11) 0.033(3) Uani 0.610(14) 1 d . U P A 1
C18 C 0.4682(8) 0.3103(9) 0.8656(7) 0.083(4) Uani 1 1 d . . . . .
H18 H 0.472579 0.325315 0.934245 0.100 Uiso 1 1 calc R U . . .
C17 C 0.5109(10) 0.2426(9) 0.8469(10) 0.097(4) Uani 1 1 d . . . . .
H17 H 0.546524 0.210417 0.902715 0.116 Uiso 1 1 calc R U . . .
C24 C 0.0876(7) 0.1763(4) 0.2337(5) 0.0376(15) Uani 1 1 d . . . . .
C27 C 0.1043(8) 0.1888(4) 0.3494(5) 0.0435(16) Uani 1 1 d . . . . .
H27A H 0.167471 0.229846 0.372103 0.065 Uiso 1 1 calc R U . . .
H27B H 0.140285 0.143828 0.386822 0.065 Uiso 1 1 calc R U . . .
H27C H 0.015846 0.200773 0.363124 0.065 Uiso 1 1 calc R U . . .
C30 C 0.0658(8) 0.4092(5) 0.6555(6) 0.056(2) Uani 1 1 d . . . . .
H30A H 0.145136 0.417722 0.712224 0.085 Uiso 1 1 calc R U . . .
H30B H -0.011970 0.394900 0.683069 0.085 Uiso 1 1 calc R U . . .
H30C H 0.043978 0.454677 0.615128 0.085 Uiso 1 1 calc R U . . .
C21 C -0.1504(9) 0.3549(5) -0.0977(7) 0.071(3) Uani 1 1 d . . . . .
H21A H -0.114572 0.311444 -0.126152 0.106 Uiso 1 1 calc R U . . .
H21B H -0.179551 0.391856 -0.151978 0.106 Uiso 1 1 calc R U . . .
H21C H -0.228062 0.340381 -0.070216 0.106 Uiso 1 1 calc R U . . .
C25 C -0.0104(9) 0.1127(4) 0.2004(7) 0.055(2) Uani 1 1 d . . . . .
H25A H -0.102152 0.127998 0.203713 0.083 Uiso 1 1 calc R U . . .
H25B H 0.017853 0.070390 0.246237 0.083 Uiso 1 1 calc R U . . .
H25C H -0.010384 0.098450 0.129840 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4163(7) 0.3599(6) 0.7829(5) 0.055(2) Uani 1 1 d . . . . .
H19 H 0.390466 0.408818 0.795791 0.066 Uiso 1 1 calc R U . . .
C37 C 0.2745(11) 0.6537(5) 0.4753(8) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.344990 0.639445 0.439929 0.106 Uiso 1 1 calc R U . . .
H37B H 0.307741 0.694495 0.522730 0.106 Uiso 1 1 calc R U . . .
H37C H 0.192908 0.669517 0.424743 0.106 Uiso 1 1 calc R U . . .
C15 C 0.4499(9) 0.2644(6) 0.6652(8) 0.079(3) Uani 1 1 d . . . . .
H15 H 0.443939 0.247810 0.597040 0.095 Uiso 1 1 calc R U . . .
C16 C 0.5038(11) 0.2191(8) 0.7479(10) 0.099(4) Uani 1 1 d . . . . .
H16 H 0.536247 0.171368 0.736344 0.119 Uiso 1 1 calc R U . . .
C34 C 0.6210(9) 0.4066(7) 0.5084(10) 0.043(3) Uani 0.610(14) 1 d . U P A 1
H34A H 0.617066 0.356375 0.534981 0.064 Uiso 0.610(14) 1 calc R U P A 1
H34B H 0.715971 0.422531 0.520746 0.064 Uiso 0.610(14) 1 calc R U P A 1
H34C H 0.579995 0.407149 0.434429 0.064 Uiso 0.610(14) 1 calc R U P A 1
C43 C 0.3395(13) 0.5405(8) 0.9043(13) 0.066(3) Uani 0.67(2) 1 d D U P B 3
H43 H 0.251967 0.519966 0.877509 0.079 Uiso 0.67(2) 1 calc R U P B 3
C44 C 0.4202(12) 0.5122(10) 0.9919(14) 0.068(3) Uani 0.67(2) 1 d D U P B 3
H44 H 0.389214 0.471863 1.025699 0.081 Uiso 0.67(2) 1 calc R U P B 3
C48 C 0.3832(14) 0.5982(10) 0.8548(11) 0.063(3) Uani 0.67(2) 1 d D U P B 3
H48 H 0.328005 0.615738 0.791871 0.075 Uiso 0.67(2) 1 calc R U P B 3
C45 C 0.5448(13) 0.5415(10) 1.0308(11) 0.070(3) Uani 0.67(2) 1 d D U P B 3
H45 H 0.602574 0.521829 1.091277 0.084 Uiso 0.67(2) 1 calc R U P B 3
C47 C 0.5053(13) 0.6308(10) 0.8950(14) 0.066(3) Uani 0.67(2) 1 d D U P B 3
H47 H 0.533772 0.673427 0.864237 0.080 Uiso 0.67(2) 1 calc R U P B 3
C46 C 0.5851(14) 0.6000(9) 0.9811(13) 0.071(3) Uani 0.67(2) 1 d D U P B 3
H46 H 0.672955 0.620267 1.007768 0.085 Uiso 0.67(2) 1 calc R U P B 3
C34A C 0.6397(15) 0.3662(10) 0.5942(17) 0.045(4) Uani 0.390(14) 1 d . U P A 2
H34D H 0.735154 0.379908 0.601811 0.068 Uiso 0.390(14) 1 calc R U P A 2
H34E H 0.609427 0.335926 0.532408 0.068 Uiso 0.390(14) 1 calc R U P A 2
H34F H 0.630011 0.337983 0.654533 0.068 Uiso 0.390(14) 1 calc R U P A 2
C33A C 0.5843(17) 0.4804(13) 0.5004(18) 0.051(5) Uani 0.390(14) 1 d . U P A 2
H33D H 0.520110 0.521833 0.486753 0.077 Uiso 0.390(14) 1 calc R U P A 2
H33E H 0.574102 0.450384 0.438124 0.077 Uiso 0.390(14) 1 calc R U P A 2
H33F H 0.677278 0.499552 0.520644 0.077 Uiso 0.390(14) 1 calc R U P A 2
C32A C 0.556(2) 0.4339(14) 0.585(2) 0.043(4) Uani 0.390(14) 1 d . U P A 2
C35 C 0.593(2) 0.4749(13) 0.6820(15) 0.041(4) Uani 0.610(14) 1 d . U P A 1
H35D H 0.534481 0.512202 0.702472 0.061 Uiso 0.610(14) 1 calc R U P A 1
H35E H 0.686948 0.493171 0.696935 0.061 Uiso 0.610(14) 1 calc R U P A 1
H35F H 0.589381 0.429137 0.720309 0.061 Uiso 0.610(14) 1 calc R U P A 1
C48A C 0.371(3) 0.5474(14) 0.861(2) 0.052(5) Uani 0.33(2) 1 d D U P B 4
H48A H 0.305308 0.532756 0.801330 0.062 Uiso 0.33(2) 1 calc R U P B 4
C43A C 0.398(3) 0.5009(16) 0.945(2) 0.053(5) Uani 0.33(2) 1 d D U P B 4
H43A H 0.350877 0.455411 0.945194 0.064 Uiso 0.33(2) 1 calc R U P B 4
C45A C 0.565(3) 0.5901(15) 1.031(2) 0.060(5) Uani 0.33(2) 1 d D U P B 4
H45A H 0.630996 0.604483 1.090944 0.071 Uiso 0.33(2) 1 calc R U P B 4
C47A C 0.437(4) 0.6146(14) 0.860(2) 0.053(5) Uani 0.33(2) 1 d D U P B 4
H47A H 0.413494 0.646093 0.802137 0.063 Uiso 0.33(2) 1 calc R U P B 4
C46A C 0.536(3) 0.6355(17) 0.946(2) 0.056(5) Uani 0.33(2) 1 d D U P B 4
H46A H 0.584539 0.680522 0.945432 0.067 Uiso 0.33(2) 1 calc R U P B 4
C44A C 0.496(3) 0.5236(14) 1.030(2) 0.057(5) Uani 0.33(2) 1 d D U P B 4
H44A H 0.517074 0.492784 1.089160 0.069 Uiso 0.33(2) 1 calc R U P B 4


_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 C40 1.774(7) . ?
Mn1 C42 1.778(7) . ?
Mn1 C41 1.803(7) . ?
Mn1 Si1 2.2246(17) . ?
Mn1 Si2 2.3634(18) . ?
Si1 N2 1.781(5) . ?
Si1 N7 1.866(5) . ?
Si1 N6 1.870(5) . ?
Si1 C6 2.321(6) . ?
Si2 N3 1.823(6) . ?
Si2 N4 1.865(5) . ?
Si2 N5 2.019(5) . ?
Si2 N1 2.044(5) . ?
Si2 C13 2.381(6) . ?
N2 C5 1.375(8) . ?
N2 C38 1.484(7) . ?
N1 C1 1.344(8) . ?
N1 C5 1.350(7) . ?
O3 C42 1.169(8) . ?
N7 C6 1.314(8) . ?
N7 C20 1.486(8) . ?
N6 C6 1.360(8) . ?
N6 C24 1.492(8) . ?
N4 C13 1.367(7) . ?
N4 C28 1.492(7) . ?
N5 C13 1.302(9) . ?
N5 C32 1.509(14) . ?
N5 C32A 1.55(2) . ?
N3 C1 1.357(8) . ?
N3 C36 1.459(9) . ?
O2 C41 1.161(9) . ?
C40 O1 1.167(8) . ?
C12 C11 1.379(10) . ?
C12 C7 1.402(9) . ?
C20 C21 1.519(10) . ?
C20 C23 1.520(9) . ?
C20 C22 1.537(10) . ?
C8 C7 1.380(9) . ?
C8 C9 1.389(10) . ?
C5 C4 1.402(8) . ?
C6 C7 1.479(9) . ?
C1 C2 1.398(9) . ?
C38 C39 1.522(9) . ?
C28 C30 1.523(10) . ?
C28 C31 1.530(10) . ?
C28 C29 1.533(8) . ?
C2 C3 1.392(10) . ?
C4 C3 1.381(10) . ?
C10 C11 1.372(12) . ?
C10 C9 1.388(12) . ?
C13 C14 1.481(10) . ?
C36 C37 1.523(12) . ?
C35A C32A 1.32(4) . ?
C14 C19 1.388(10) . ?
C14 C15 1.397(14) . ?
C26 C24 1.514(9) . ?
C33 C32 1.545(18) . ?
C32 C34 1.529(17) . ?
C32 C35 1.58(2) . ?
C18 C17 1.341(18) . ?
C18 C19 1.426(14) . ?
C17 C16 1.378(17) . ?
C24 C25 1.518(10) . ?
C24 C27 1.536(9) . ?
C15 C16 1.383(14) . ?
C43 C44 1.363(10) . ?
C43 C48 1.365(10) . ?
C44 C45 1.354(10) . ?
C48 C47 1.362(10) . ?
C45 C46 1.363(10) . ?
C47 C46 1.362(10) . ?
C34A C32A 1.48(3) . ?
C33A C32A 1.49(3) . ?
C48A C43A 1.384(17) . ?
C48A C47A 1.386(17) . ?
C43A C44A 1.384(17) . ?
C45A C46A 1.385(17) . ?
C45A C44A 1.387(17) . ?
C47A C46A 1.388(17) . ?

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
C40 Mn1 C42 90.8(3) . . ?
C40 Mn1 C41 109.5(3) . . ?
C42 Mn1 C41 93.0(3) . . ?
C40 Mn1 Si1 106.5(2) . . ?
C42 Mn1 Si1 85.9(2) . . ?
C41 Mn1 Si1 144.0(2) . . ?
C40 Mn1 Si2 83.9(2) . . ?
C42 Mn1 Si2 174.4(2) . . ?
C41 Mn1 Si2 90.5(2) . . ?
Si1 Mn1 Si2 93.87(6) . . ?
N2 Si1 N7 100.5(2) . . ?
N2 Si1 N6 102.2(2) . . ?
N7 Si1 N6 70.1(2) . . ?
N2 Si1 Mn1 126.94(18) . . ?
N7 Si1 Mn1 118.03(16) . . ?
N6 Si1 Mn1 123.70(17) . . ?
N2 Si1 C6 107.2(2) . . ?
N7 Si1 C6 34.4(2) . . ?
N6 Si1 C6 35.9(2) . . ?
Mn1 Si1 C6 125.37(15) . . ?
N3 Si2 N4 105.1(2) . . ?
N3 Si2 N5 93.3(3) . . ?
N4 Si2 N5 67.9(2) . . ?
N3 Si2 N1 67.1(2) . . ?
N4 Si2 N1 98.2(2) . . ?
N5 Si2 N1 152.9(2) . . ?
N3 Si2 Mn1 130.3(2) . . ?
N4 Si2 Mn1 124.13(18) . . ?
N5 Si2 Mn1 110.37(16) . . ?
N1 Si2 Mn1 96.69(15) . . ?
N3 Si2 C13 103.2(3) . . ?
N4 Si2 C13 34.9(2) . . ?
N5 Si2 C13 33.1(2) . . ?
N1 Si2 C13 130.5(2) . . ?
Mn1 Si2 C13 120.71(17) . . ?
C5 N2 C38 116.0(5) . . ?
C5 N2 Si1 120.7(4) . . ?
C38 N2 Si1 120.9(4) . . ?
C1 N1 C5 123.2(5) . . ?
C1 N1 Si2 89.2(4) . . ?
C5 N1 Si2 146.5(4) . . ?
C6 N7 C20 131.0(5) . . ?
C6 N7 Si1 92.1(4) . . ?
C20 N7 Si1 136.9(4) . . ?
C6 N6 C24 127.8(5) . . ?
C6 N6 Si1 90.5(4) . . ?
C24 N6 Si1 133.3(4) . . ?
C13 N4 C28 124.4(5) . . ?
C13 N4 Si2 93.6(4) . . ?
C28 N4 Si2 137.2(4) . . ?
C13 N5 C32 134.1(7) . . ?
C13 N5 C32A 114.3(11) . . ?
C13 N5 Si2 88.9(3) . . ?
C32 N5 Si2 135.6(6) . . ?
C32A N5 Si2 150.4(10) . . ?
C1 N3 C36 121.4(6) . . ?
C1 N3 Si2 98.6(4) . . ?
C36 N3 Si2 139.6(5) . . ?
O1 C40 Mn1 176.8(6) . . ?
C11 C12 C7 119.9(7) . . ?
N7 C20 C21 113.3(6) . . ?
N7 C20 C23 109.4(5) . . ?
C21 C20 C23 110.0(7) . . ?
N7 C20 C22 107.4(5) . . ?
C21 C20 C22 108.9(6) . . ?
C23 C20 C22 107.6(6) . . ?
O3 C42 Mn1 174.5(6) . . ?
C7 C8 C9 121.0(7) . . ?
N1 C5 N2 115.9(5) . . ?
N1 C5 C4 117.1(6) . . ?
N2 C5 C4 127.0(5) . . ?
N7 C6 N6 106.6(5) . . ?
N7 C6 C7 126.5(6) . . ?
N6 C6 C7 126.8(6) . . ?
N7 C6 Si1 53.5(3) . . ?
N6 C6 Si1 53.7(3) . . ?
C7 C6 Si1 172.7(4) . . ?
N1 C1 N3 105.1(5) . . ?
N1 C1 C2 121.3(6) . . ?
N3 C1 C2 133.5(6) . . ?
N2 C38 C39 112.8(5) . . ?
N4 C28 C30 108.6(5) . . ?
N4 C28 C31 113.2(6) . . ?
C30 C28 C31 110.7(7) . . ?
N4 C28 C29 109.4(5) . . ?
C30 C28 C29 108.5(6) . . ?
C31 C28 C29 106.3(6) . . ?
C3 C2 C1 115.5(6) . . ?
C3 C4 C5 119.4(6) . . ?
O2 C41 Mn1 173.9(6) . . ?
C11 C10 C9 119.4(7) . . ?
N5 C13 N4 109.1(6) . . ?
N5 C13 C14 128.1(5) . . ?
N4 C13 C14 122.6(7) . . ?
N5 C13 Si2 58.0(3) . . ?
N4 C13 Si2 51.4(3) . . ?
C14 C13 Si2 169.4(6) . . ?
C4 C3 C2 122.5(6) . . ?
C8 C7 C12 118.6(6) . . ?
C8 C7 C6 121.4(6) . . ?
C12 C7 C6 119.9(6) . . ?
N3 C36 C37 112.8(7) . . ?
C19 C14 C15 120.3(8) . . ?
C19 C14 C13 121.4(8) . . ?
C15 C14 C13 118.3(7) . . ?
C10 C9 C8 119.8(7) . . ?
C10 C11 C12 121.3(7) . . ?
N5 C32 C34 108.4(9) . . ?
N5 C32 C33 112.5(9) . . ?
C34 C32 C33 107.5(11) . . ?
N5 C32 C35 105.5(12) . . ?
C34 C32 C35 120.9(11) . . ?
C33 C32 C35 101.9(12) . . ?
C17 C18 C19 120.3(10) . . ?
C18 C17 C16 121.0(11) . . ?
N6 C24 C26 110.5(5) . . ?
N6 C24 C25 111.8(6) . . ?
C26 C24 C25 110.3(6) . . ?
N6 C24 C27 105.3(5) . . ?
C26 C24 C27 110.2(6) . . ?
C25 C24 C27 108.5(6) . . ?
C14 C19 C18 118.5(10) . . ?
C16 C15 C14 119.2(10) . . ?
C17 C16 C15 120.6(12) . . ?
C44 C43 C48 120.5(11) . . ?
C45 C44 C43 120.0(12) . . ?
C47 C48 C43 120.5(12) . . ?
C44 C45 C46 118.4(12) . . ?
C46 C47 C48 117.4(12) . . ?
C47 C46 C45 123.0(12) . . ?
C35A C32A C34A 94(2) . . ?
C35A C32A C33A 110(3) . . ?
C34A C32A C33A 108.6(19) . . ?
C35A C32A N5 124(2) . . ?
C34A C32A N5 121.6(18) . . ?
C33A C32A N5 98.1(16) . . ?
C43A C48A C47A 122(2) . . ?
C44A C43A C48A 117(2) . . ?
C46A C45A C44A 120(2) . . ?
C48A C47A C46A 119(2) . . ?
C45A C46A C47A 119(2) . . ?
C43A C44A C45A 122(2) . . ?

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_CU-3621
_audit_block_doi                 10.5517/ccdc.csd.cc2c13p7
_database_code_depnum_ccdc_archive 'CCDC 2175818'
loop_
_audit_author_name
_audit_author_address
'Shweta Kalra'
;TU Berlin
Germany
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H75 Mn N7 P2 Si2'
_chemical_formula_weight         887.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.52200(10)
_cell_length_b                   18.7589(2)
_cell_length_c                   13.6576(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0220(10)
_cell_angle_gamma                90
_cell_volume                     2421.25(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10154
_cell_measurement_theta_min      3.2320
_cell_measurement_theta_max      73.6540

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.602
_shelx_estimated_absorpt_T_min   0.432
_shelx_estimated_absorpt_T_max   0.738
_exptl_absorpt_correction_T_min  0.11869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16262
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.260
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_full        67.496
_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 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.929
_reflns_number_total             8126
_reflns_number_gt                7647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.853
_reflns_Friedel_fraction_full    0.853

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+0.2802P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.014(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8126
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.43971(6) 0.23458(3) 0.70184(4) 0.02191(16) Uani 1 1 d . . . . .
P2 P 0.30070(11) 0.31866(5) 0.63701(8) 0.0250(2) Uani 1 1 d . . . . .
Si1 Si 0.40654(12) 0.14470(6) 0.59324(8) 0.0250(2) Uani 1 1 d . . . . .
Si2 Si 0.44243(12) 0.27020(6) 0.85662(8) 0.0256(3) Uani 1 1 d . . . . .
P5 P 0.61425(12) 0.30132(6) 0.66453(8) 0.0271(2) Uani 1 1 d . . . . .
N1 N 0.5764(4) 0.15786(19) 0.7754(3) 0.0248(7) Uani 1 1 d . . . . .
N2 N 0.5304(4) 0.0795(2) 0.6415(3) 0.0286(8) Uani 1 1 d . . . . .
N4 N 0.3897(4) 0.12869(19) 0.4544(3) 0.0293(8) Uani 1 1 d . . . . .
N6 N 0.4164(4) 0.35104(19) 0.9388(3) 0.0291(8) Uani 1 1 d . . . . .
N3 N 0.5958(4) 0.2277(2) 0.9183(3) 0.0376(9) Uani 1 1 d . . . . .
N5 N 0.2407(4) 0.0895(2) 0.5480(3) 0.0300(8) Uani 1 1 d . . . . .
N7 N 0.3086(4) 0.25098(19) 0.9470(3) 0.0288(8) Uani 1 1 d . . . . .
C36 C 0.6633(10) 0.2453(5) 1.0160(5) 0.090(3) Uani 1 1 d . . . . .
H36A H 0.766535 0.238984 1.016064 0.108 Uiso 1 1 calc R U . . .
H36B H 0.646658 0.296534 1.027315 0.108 Uiso 1 1 calc R U . . .
C30 C 0.0896(6) 0.2007(3) 0.8685(4) 0.0429(12) Uani 1 1 d . . . . .
H30A H 0.036029 0.244143 0.878689 0.064 Uiso 1 1 calc R U . . .
H30B H 0.026444 0.159344 0.866913 0.064 Uiso 1 1 calc R U . . .
H30C H 0.129382 0.204088 0.805834 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1502(5) 0.0943(3) 0.3666(3) 0.0316(10) Uani 1 1 d . . . . .
C33 C 0.3495(6) 0.4786(3) 0.9156(4) 0.0405(12) Uani 1 1 d . . . . .
H33A H 0.321786 0.468960 0.845365 0.061 Uiso 1 1 calc R U . . .
H33B H 0.386661 0.527252 0.923726 0.061 Uiso 1 1 calc R U . . .
H33C H 0.266931 0.473583 0.951365 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4718(5) 0.1447(3) 0.3728(3) 0.0311(9) Uani 1 1 d . . . . .
C12 C 0.1425(7) 0.3666(3) 1.2047(5) 0.0541(15) Uani 1 1 d . . . . .
H12 H 0.164170 0.363274 1.274365 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5531(5) 0.3935(3) 0.6276(4) 0.0353(10) Uani 1 1 d . . . . .
H15A H 0.613152 0.428690 0.667195 0.042 Uiso 1 1 calc R U . . .
H15B H 0.564425 0.401207 0.557319 0.042 Uiso 1 1 calc R U . . .
C38 C 0.5509(6) 0.0104(2) 0.5963(3) 0.0355(11) Uani 1 1 d . . . . .
H38A H 0.653436 0.003087 0.594093 0.043 Uiso 1 1 calc R U . . .
H38B H 0.504433 0.011326 0.527377 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3109(5) 0.3176(2) 0.9782(3) 0.0291(9) Uani 1 1 d . . . . .
C18 C 0.7239(6) 0.2878(3) 0.5616(4) 0.0427(12) Uani 1 1 d . . . . .
H18A H 0.793970 0.326129 0.562456 0.064 Uiso 1 1 calc R U . . .
H18B H 0.662646 0.288418 0.498447 0.064 Uiso 1 1 calc R U . . .
H18C H 0.772555 0.241766 0.569783 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2208(6) 0.3201(3) 0.5069(4) 0.0417(12) Uani 1 1 d . . . . .
H19A H 0.153556 0.280643 0.494963 0.063 Uiso 1 1 calc R U . . .
H19B H 0.295302 0.315128 0.463844 0.063 Uiso 1 1 calc R U . . .
H19C H 0.171161 0.365452 0.492928 0.063 Uiso 1 1 calc R U . . .
C40 C 0.1416(5) 0.3492(3) 0.6899(4) 0.0369(11) Uani 1 1 d . . . . .
H40A H 0.105997 0.393045 0.656714 0.055 Uiso 1 1 calc R U . . .
H40B H 0.166005 0.358453 0.760563 0.055 Uiso 1 1 calc R U . . .
H40C H 0.068484 0.312213 0.680538 0.055 Uiso 1 1 calc R U . . .
C21 C 0.4472(6) 0.2226(3) 0.3417(4) 0.0405(11) Uani 1 1 d . . . . .
H21A H 0.348082 0.229119 0.314090 0.061 Uiso 1 1 calc R U . . .
H21B H 0.508817 0.234917 0.291789 0.061 Uiso 1 1 calc R U . . .
H21C H 0.468849 0.253618 0.399312 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6271(5) 0.1325(3) 0.4124(4) 0.0385(11) Uani 1 1 d . . . . .
H22A H 0.648839 0.156823 0.475933 0.058 Uiso 1 1 calc R U . . .
H22B H 0.687493 0.151615 0.365370 0.058 Uiso 1 1 calc R U . . .
H22C H 0.644696 0.081313 0.421128 0.058 Uiso 1 1 calc R U . . .
C17 C -0.0574(6) 0.0848(4) 0.2063(4) 0.0516(15) Uani 1 1 d . . . . .
H17 H -0.128881 0.081324 0.151563 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7208(5) 0.0516(2) 0.7707(3) 0.0298(9) Uani 1 1 d . . . . .
H7 H 0.746347 0.010802 0.735710 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5924(6) 0.4356(3) 0.9023(4) 0.0384(11) Uani 1 1 d . . . . .
H35A H 0.668758 0.404156 0.930849 0.058 Uiso 1 1 calc R U . . .
H35B H 0.624069 0.485328 0.908502 0.058 Uiso 1 1 calc R U . . .
H35C H 0.567353 0.423944 0.832385 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3983(5) 0.4057(2) 0.6426(4) 0.0340(10) Uani 1 1 d . . . . .
H26A H 0.353328 0.438038 0.590734 0.041 Uiso 1 1 calc R U . . .
H26B H 0.393445 0.428495 0.707459 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4638(5) 0.4256(2) 0.9566(3) 0.0324(10) Uani 1 1 d . . . . .
C3 C 0.6107(5) 0.0958(2) 0.7297(3) 0.0260(9) Uani 1 1 d . . . . .
C41 C 0.0144(6) 0.0249(3) 0.2413(4) 0.0462(13) Uani 1 1 d . . . . .
H41 H -0.006531 -0.019734 0.209990 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2589(5) 0.1017(2) 0.4545(3) 0.0297(9) Uani 1 1 d . . . . .
C42 C 0.1176(5) 0.0291(3) 0.3220(4) 0.0380(11) Uani 1 1 d . . . . .
H42 H 0.165929 -0.012730 0.346708 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2081(5) 0.1923(3) 0.9521(4) 0.0342(10) Uani 1 1 d . . . . .
C9 C 0.0800(6) 0.3762(3) 1.0014(4) 0.0424(12) Uani 1 1 d . . . . .
H9 H 0.057939 0.379144 0.931751 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6430(5) 0.1704(2) 0.8697(3) 0.0282(9) Uani 1 1 d . . . . .
C23 C 0.4363(6) 0.0964(3) 0.2832(4) 0.0400(11) Uani 1 1 d . . . . .
H23A H 0.443741 0.046412 0.304202 0.060 Uiso 1 1 calc R U . . .
H23B H 0.502800 0.105532 0.235301 0.060 Uiso 1 1 calc R U . . .
H23C H 0.339654 0.106148 0.252779 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7919(5) 0.0676(2) 0.8618(3) 0.0316(10) Uani 1 1 d . . . . .
H6 H 0.868398 0.038566 0.889540 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2404(6) 0.3439(3) 1.1448(4) 0.0414(11) Uani 1 1 d . . . . .
H13 H 0.328612 0.325096 1.173413 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5059(6) 0.4402(3) 1.0662(4) 0.0427(12) Uani 1 1 d . . . . .
H34A H 0.421071 0.440273 1.100233 0.064 Uiso 1 1 calc R U . . .
H34B H 0.552511 0.486788 1.074344 0.064 Uiso 1 1 calc R U . . .
H34C H 0.571000 0.403044 1.094245 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0160(7) 0.3995(3) 1.0623(5) 0.0574(16) Uani 1 1 d . . . . .
H10 H -0.103579 0.419433 1.034487 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1568(6) 0.0571(3) 0.7002(4) 0.0435(12) Uani 1 1 d . . . . .
H25A H 0.214403 0.013668 0.705442 0.065 Uiso 1 1 calc R U . . .
H25B H 0.073675 0.050209 0.735023 0.065 Uiso 1 1 calc R U . . .
H25C H 0.213015 0.097079 0.729892 0.065 Uiso 1 1 calc R U . . .
C5 C 0.7515(5) 0.1259(2) 0.9125(3) 0.0314(10) Uani 1 1 d . . . . .
H5 H 0.797369 0.136060 0.976743 0.038 Uiso 1 1 calc R U . . .
C43 C 0.0106(6) 0.1370(4) 0.5846(4) 0.0501(13) Uani 1 1 d . . . . .
H43A H 0.061010 0.178501 0.615077 0.075 Uiso 1 1 calc R U . . .
H43B H -0.071521 0.126570 0.619026 0.075 Uiso 1 1 calc R U . . .
H43C H -0.021311 0.147280 0.515075 0.075 Uiso 1 1 calc R U . . .
C44 C 0.7718(5) 0.3168(3) 0.7559(4) 0.0381(11) Uani 1 1 d . . . . .
H44A H 0.827761 0.272928 0.764596 0.057 Uiso 1 1 calc R U . . .
H44B H 0.741339 0.330801 0.819161 0.057 Uiso 1 1 calc R U . . .
H44C H 0.829552 0.354896 0.732293 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2102(5) 0.3484(3) 1.0428(3) 0.0332(10) Uani 1 1 d . . . . .
C31 C 0.2924(6) 0.1240(3) 0.9394(4) 0.0392(12) Uani 1 1 d . . . . .
H31A H 0.341061 0.128083 0.880452 0.059 Uiso 1 1 calc R U . . .
H31B H 0.227801 0.083129 0.932244 0.059 Uiso 1 1 calc R U . . .
H31C H 0.362346 0.117025 0.997516 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1088(5) 0.0732(3) 0.5918(4) 0.0361(11) Uani 1 1 d . . . . .
C16 C -0.0266(6) 0.1499(3) 0.2503(4) 0.0483(13) Uani 1 1 d . . . . .
H16 H -0.076695 0.191172 0.225645 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1486(7) 0.1875(3) 1.0510(4) 0.0485(13) Uani 1 1 d . . . . .
H29A H 0.226480 0.189526 1.104937 0.073 Uiso 1 1 calc R U . . .
H29B H 0.097231 0.142485 1.054468 0.073 Uiso 1 1 calc R U . . .
H29C H 0.083914 0.227489 1.057020 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0329(7) 0.0075(4) 0.5458(5) 0.0577(17) Uani 1 1 d . . . . .
H27A H -0.010917 0.018909 0.478985 0.087 Uiso 1 1 calc R U . . .
H27B H -0.040382 -0.007341 0.586083 0.087 Uiso 1 1 calc R U . . .
H27C H 0.101197 -0.031292 0.542921 0.087 Uiso 1 1 calc R U . . .
C45 C 0.0782(5) 0.1554(3) 0.3309(4) 0.0386(11) Uani 1 1 d . . . . .
H45 H 0.100079 0.200285 0.361039 0.046 Uiso 1 1 calc R U . . .
C11 C 0.0153(7) 0.3938(4) 1.1653(5) 0.0610(17) Uani 1 1 d . . . . .
H11 H -0.051732 0.408834 1.207144 0.073 Uiso 1 1 calc R U . . .
C39 C 0.4940(7) -0.0525(3) 0.6485(4) 0.0426(12) Uani 1 1 d . . . . .
H39A H 0.536829 -0.053262 0.717477 0.064 Uiso 1 1 calc R U . . .
H39B H 0.517288 -0.096795 0.615952 0.064 Uiso 1 1 calc R U . . .
H39C H 0.391036 -0.048255 0.645846 0.064 Uiso 1 1 calc R U . . .
C37 C 0.6252(9) 0.2091(5) 1.0939(7) 0.084(2) Uani 1 1 d . . . . .
H37A H 0.528604 0.222408 1.104346 0.126 Uiso 1 1 calc R U . . .
H37B H 0.690215 0.220705 1.153033 0.126 Uiso 1 1 calc R U . . .
H37C H 0.629003 0.157738 1.081062 0.126 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 N1 2.111(3) . ?
Mn1 P2 2.1765(11) . ?
Mn1 P5 2.1901(13) . ?
Mn1 Si2 2.2141(13) . ?
Mn1 Si1 2.2423(13) . ?
P2 C19 1.845(5) . ?
P2 C40 1.847(5) . ?
P2 C26 1.875(5) . ?
Si1 N2 1.770(4) . ?
Si1 N4 1.907(4) . ?
Si1 N5 1.926(4) . ?
Si1 C1 2.359(4) . ?
Si2 N3 1.782(4) . ?
Si2 N7 1.914(4) . ?
Si2 N6 1.921(4) . ?
Si2 C2 2.372(5) . ?
P5 C44 1.853(5) . ?
P5 C18 1.868(5) . ?
P5 C15 1.873(5) . ?
N1 C3 1.379(6) . ?
N1 C4 1.384(5) . ?
N2 C3 1.380(6) . ?
N2 C38 1.460(6) . ?
N4 C1 1.345(6) . ?
N4 C20 1.469(6) . ?
N6 C2 1.350(6) . ?
N6 C32 1.481(6) . ?
N3 C4 1.368(6) . ?
N3 C36 1.447(6) . ?
N5 C1 1.330(6) . ?
N5 C24 1.487(6) . ?
N7 C2 1.320(6) . ?
N7 C28 1.466(6) . ?
C36 C37 1.349(12) . ?
C30 C28 1.512(7) . ?
C14 C42 1.385(7) . ?
C14 C45 1.393(7) . ?
C14 C1 1.492(6) . ?
C33 C32 1.529(7) . ?
C20 C23 1.527(7) . ?
C20 C22 1.529(7) . ?
C20 C21 1.531(7) . ?
C12 C11 1.363(10) . ?
C12 C13 1.380(8) . ?
C15 C26 1.530(7) . ?
C38 C39 1.512(7) . ?
C2 C8 1.496(7) . ?
C17 C41 1.370(9) . ?
C17 C16 1.376(9) . ?
C7 C6 1.376(6) . ?
C7 C3 1.398(6) . ?
C35 C32 1.519(7) . ?
C32 C34 1.525(6) . ?
C41 C42 1.387(7) . ?
C28 C29 1.531(7) . ?
C28 C31 1.533(7) . ?
C9 C10 1.380(8) . ?
C9 C8 1.399(7) . ?
C4 C5 1.399(6) . ?
C6 C5 1.374(7) . ?
C13 C8 1.390(7) . ?
C10 C11 1.406(10) . ?
C25 C24 1.526(7) . ?
C43 C24 1.515(8) . ?
C24 C27 1.524(7) . ?
C16 C45 1.396(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
N1 Mn1 P2 175.36(11) . . ?
N1 Mn1 P5 93.38(10) . . ?
P2 Mn1 P5 86.11(5) . . ?
N1 Mn1 Si2 79.44(10) . . ?
P2 Mn1 Si2 96.04(5) . . ?
P5 Mn1 Si2 97.41(5) . . ?
N1 Mn1 Si1 80.27(10) . . ?
P2 Mn1 Si1 104.26(5) . . ?
P5 Mn1 Si1 109.00(5) . . ?
Si2 Mn1 Si1 147.43(5) . . ?
C19 P2 C40 96.4(2) . . ?
C19 P2 C26 99.8(2) . . ?
C40 P2 C26 98.1(2) . . ?
C19 P2 Mn1 124.14(17) . . ?
C40 P2 Mn1 123.54(17) . . ?
C26 P2 Mn1 109.90(15) . . ?
N2 Si1 N4 103.45(17) . . ?
N2 Si1 N5 103.35(18) . . ?
N4 Si1 N5 68.32(17) . . ?
N2 Si1 Mn1 103.88(13) . . ?
N4 Si1 Mn1 139.82(12) . . ?
N5 Si1 Mn1 131.30(13) . . ?
N2 Si1 C1 111.58(17) . . ?
N4 Si1 C1 34.74(17) . . ?
N5 Si1 C1 34.30(16) . . ?
Mn1 Si1 C1 144.10(12) . . ?
N3 Si2 N7 100.54(19) . . ?
N3 Si2 N6 103.52(18) . . ?
N7 Si2 N6 68.16(16) . . ?
N3 Si2 Mn1 103.27(14) . . ?
N7 Si2 Mn1 128.90(12) . . ?
N6 Si2 Mn1 143.99(12) . . ?
N3 Si2 C2 108.02(17) . . ?
N7 Si2 C2 33.77(16) . . ?
N6 Si2 C2 34.70(16) . . ?
Mn1 Si2 C2 146.71(11) . . ?
C44 P5 C18 92.7(2) . . ?
C44 P5 C15 103.6(2) . . ?
C18 P5 C15 96.1(3) . . ?
C44 P5 Mn1 120.51(18) . . ?
C18 P5 Mn1 127.39(17) . . ?
C15 P5 Mn1 111.73(16) . . ?
C3 N1 C4 117.2(3) . . ?
C3 N1 Mn1 121.8(3) . . ?
C4 N1 Mn1 120.8(3) . . ?
C3 N2 C38 118.5(4) . . ?
C3 N2 Si1 116.4(3) . . ?
C38 N2 Si1 125.0(3) . . ?
C1 N4 C20 131.1(4) . . ?
C1 N4 Si1 91.3(3) . . ?
C20 N4 Si1 137.2(3) . . ?
C2 N6 C32 126.9(4) . . ?
C2 N6 Si2 91.2(3) . . ?
C32 N6 Si2 141.5(3) . . ?
C4 N3 C36 119.4(4) . . ?
C4 N3 Si2 114.9(3) . . ?
C36 N3 Si2 125.5(4) . . ?
C1 N5 C24 129.6(4) . . ?
C1 N5 Si1 91.0(3) . . ?
C24 N5 Si1 133.0(3) . . ?
C2 N7 C28 133.0(4) . . ?
C2 N7 Si2 92.5(3) . . ?
C28 N7 Si2 131.4(3) . . ?
C37 C36 N3 118.8(9) . . ?
C42 C14 C45 119.9(4) . . ?
C42 C14 C1 122.2(4) . . ?
C45 C14 C1 117.9(4) . . ?
N4 C20 C23 113.6(4) . . ?
N4 C20 C22 106.4(4) . . ?
C23 C20 C22 107.7(4) . . ?
N4 C20 C21 109.2(4) . . ?
C23 C20 C21 109.5(4) . . ?
C22 C20 C21 110.5(4) . . ?
C11 C12 C13 120.9(6) . . ?
C26 C15 P5 112.0(3) . . ?
N2 C38 C39 114.8(4) . . ?
N7 C2 N6 107.2(4) . . ?
N7 C2 C8 124.7(4) . . ?
N6 C2 C8 128.1(4) . . ?
N7 C2 Si2 53.7(2) . . ?
N6 C2 Si2 54.1(2) . . ?
C8 C2 Si2 171.5(3) . . ?
C41 C17 C16 120.3(5) . . ?
C6 C7 C3 119.7(4) . . ?
C15 C26 P2 110.2(3) . . ?
N6 C32 C35 106.6(4) . . ?
N6 C32 C34 111.7(4) . . ?
C35 C32 C34 109.1(4) . . ?
N6 C32 C33 111.4(4) . . ?
C35 C32 C33 108.7(4) . . ?
C34 C32 C33 109.4(4) . . ?
N1 C3 N2 116.5(4) . . ?
N1 C3 C7 121.8(4) . . ?
N2 C3 C7 121.8(4) . . ?
C17 C41 C42 120.4(5) . . ?
N5 C1 N4 107.2(4) . . ?
N5 C1 C14 126.7(4) . . ?
N4 C1 C14 125.8(4) . . ?
N5 C1 Si1 54.7(2) . . ?
N4 C1 Si1 53.9(2) . . ?
C14 C1 Si1 164.7(3) . . ?
C14 C42 C41 119.9(5) . . ?
N7 C28 C30 108.5(4) . . ?
N7 C28 C29 113.6(4) . . ?
C30 C28 C29 110.5(5) . . ?
N7 C28 C31 105.6(4) . . ?
C30 C28 C31 110.8(4) . . ?
C29 C28 C31 107.8(4) . . ?
C10 C9 C8 119.6(5) . . ?
N3 C4 N1 116.4(4) . . ?
N3 C4 C5 122.4(4) . . ?
N1 C4 C5 121.2(4) . . ?
C5 C6 C7 119.5(4) . . ?
C12 C13 C8 120.2(6) . . ?
C9 C10 C11 120.3(6) . . ?
C6 C5 C4 120.1(4) . . ?
C13 C8 C9 119.5(5) . . ?
C13 C8 C2 119.9(4) . . ?
C9 C8 C2 120.3(4) . . ?
N5 C24 C43 110.9(4) . . ?
N5 C24 C27 112.5(4) . . ?
C43 C24 C27 110.7(5) . . ?
N5 C24 C25 105.3(4) . . ?
C43 C24 C25 109.1(4) . . ?
C27 C24 C25 108.1(5) . . ?
C17 C16 C45 120.2(5) . . ?
C14 C45 C16 119.3(5) . . ?
C12 C11 C10 119.5(6) . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_compound3
_audit_block_doi                 10.5517/ccdc.csd.cc2c13n6
_database_code_depnum_ccdc_archive 'CCDC 2175817'
loop_
_audit_author_name
_audit_author_address
'Shweta Kalra'
;TU Berlin
Germany
;
_audit_update_record             
;
2022-05-30 deposited with the CCDC.	2022-07-05 downloaded from the CCDC.
;

_audit_creation_method           'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H82 Mn N7 P2 Si2'
_chemical_formula_weight         930.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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                   13.5113(3)
_cell_length_b                   13.8328(3)
_cell_length_c                   28.2254(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.402(2)
_cell_angle_gamma                90
_cell_volume                     5270.67(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8027
_cell_measurement_theta_min      3.0970
_cell_measurement_theta_max      72.5790

_exptl_crystal_description       rod
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    3.330
_shelx_estimated_absorpt_T_min   0.487
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_T_min  0.31548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35838
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_full        67.496
_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             9507
_reflns_number_gt                7262
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0526P)²+2.5696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9507
_refine_ls_number_parameters     564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.67950(3) 0.54674(3) 0.14844(2) 0.02950(11) Uani 1 1 d . . . . .
P1 P 0.69415(5) 0.53626(5) 0.07052(2) 0.03425(16) Uani 1 1 d . . . . .
P2 P 0.54527(5) 0.63769(5) 0.12950(2) 0.03623(16) Uani 1 1 d . . . . .
Si2 Si 0.81600(5) 0.62524(6) 0.17134(2) 0.03343(17) Uani 1 1 d . . . . .
Si1 Si 0.58634(5) 0.40626(5) 0.15251(2) 0.03096(16) Uani 1 1 d . . . . .
N1 N 0.65865(16) 0.54568(16) 0.22091(7) 0.0321(5) Uani 1 1 d . . . . .
N4 N 0.62864(17) 0.28196(16) 0.15100(7) 0.0349(5) Uani 1 1 d . . . . .
N3 N 0.79820(17) 0.64437(18) 0.23260(8) 0.0392(5) Uani 1 1 d . . . . .
C1 C 0.5847(2) 0.4912(2) 0.23968(9) 0.0368(6) Uani 1 1 d . . . . .
N2 N 0.54080(17) 0.42338(17) 0.21055(7) 0.0364(5) Uani 1 1 d . . . . .
N7 N 0.95220(17) 0.59743(18) 0.16736(8) 0.0395(5) Uani 1 1 d . . . . .
C11 C 0.3771(2) 0.4040(2) 0.10888(10) 0.0415(7) Uani 1 1 d . . . . .
H11 H 0.365580 0.468435 0.118951 0.050 Uiso 1 1 calc R U . . .
N6 N 0.88924(17) 0.73708(18) 0.15471(8) 0.0399(5) Uani 1 1 d . . . . .
C10 C 0.4713(2) 0.3627(2) 0.11670(9) 0.0362(6) Uani 1 1 d . . . . .
C45 C 0.6771(2) 0.4188(2) 0.04117(10) 0.0451(7) Uani 1 1 d . . . . .
H45A H 0.691243 0.425096 0.007536 0.068 Uiso 1 1 calc R U . . .
H45B H 0.608564 0.397184 0.044139 0.068 Uiso 1 1 calc R U . . .
H45C H 0.722340 0.371445 0.056141 0.068 Uiso 1 1 calc R U . . .
N5 N 0.6411(2) 0.16538(17) 0.09238(8) 0.0435(6) Uani 1 1 d . . . . .
C5 C 0.7150(2) 0.6037(2) 0.25102(9) 0.0376(6) Uani 1 1 d . . . . .
C43 C 0.5977(2) 0.6094(2) 0.03851(9) 0.0411(7) Uani 1 1 d . . . . .
H43A H 0.621953 0.676239 0.034107 0.049 Uiso 1 1 calc R U . . .
H43B H 0.582215 0.581111 0.006857 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4869(2) 0.2694(2) 0.09968(9) 0.0369(6) Uani 1 1 d . . . . .
C14 C 0.4090(2) 0.2169(2) 0.07805(10) 0.0457(7) Uani 1 1 d . . . . .
H14 H 0.419657 0.152515 0.067681 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3167(2) 0.2584(3) 0.07177(11) 0.0517(8) Uani 1 1 d . . . . .
H13 H 0.263855 0.222408 0.057142 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7188(2) 0.2436(2) 0.17674(10) 0.0447(7) Uani 1 1 d . . . . .
C25 C 0.9710(2) 0.6854(2) 0.15097(9) 0.0393(6) Uani 1 1 d . . . . .
C2 C 0.5581(2) 0.5040(2) 0.28663(10) 0.0477(7) Uani 1 1 d . . . . .
H2 H 0.505358 0.467518 0.298919 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5047(2) 0.6106(2) 0.06757(9) 0.0405(7) Uani 1 1 d . . . . .
H42A H 0.471122 0.547067 0.065701 0.049 Uiso 1 1 calc R U . . .
H42B H 0.457974 0.660721 0.055344 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5887(2) 0.23112(19) 0.11165(9) 0.0364(6) Uani 1 1 d . . . . .
C12 C 0.3006(2) 0.3519(3) 0.08662(10) 0.0504(8) Uani 1 1 d . . . . .
H12 H 0.237151 0.380682 0.081619 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8108(2) 0.2530(3) 0.14737(12) 0.0574(9) Uani 1 1 d . . . . .
H23A H 0.804001 0.210675 0.119570 0.086 Uiso 1 1 calc R U . . .
H23B H 0.869524 0.234111 0.166718 0.086 Uiso 1 1 calc R U . . .
H23C H 0.817706 0.320136 0.136989 0.086 Uiso 1 1 calc R U . . .
C41 C 0.5480(2) 0.7709(2) 0.12574(12) 0.0493(8) Uani 1 1 d . . . . .
H41A H 0.482270 0.794700 0.115383 0.074 Uiso 1 1 calc R U . . .
H41B H 0.596627 0.790729 0.102861 0.074 Uiso 1 1 calc R U . . .
H41C H 0.566432 0.797839 0.156973 0.074 Uiso 1 1 calc R U . . .
C44 C 0.8065(2) 0.5731(3) 0.04079(10) 0.0498(8) Uani 1 1 d . . . . .
H44A H 0.860462 0.528118 0.049267 0.075 Uiso 1 1 calc R U . . .
H44B H 0.825387 0.638528 0.050889 0.075 Uiso 1 1 calc R U . . .
H44C H 0.793616 0.572151 0.006370 0.075 Uiso 1 1 calc R U . . .
C26 C 1.0649(2) 0.7197(2) 0.13036(11) 0.0473(7) Uani 1 1 d . . . . .
C17 C 0.6246(3) 0.1101(2) 0.04870(10) 0.0477(8) Uani 1 1 d . . . . .
C4 C 0.6885(2) 0.6192(2) 0.29797(10) 0.0498(8) Uani 1 1 d . . . . .
H4 H 0.724871 0.663239 0.317810 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7361(2) 0.3015(2) 0.22252(11) 0.0515(8) Uani 1 1 d . . . . .
H22A H 0.742595 0.370246 0.214835 0.077 Uiso 1 1 calc R U . . .
H22B H 0.796842 0.278974 0.239176 0.077 Uiso 1 1 calc R U . . .
H22C H 0.679777 0.292435 0.242864 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4738(2) 0.3523(2) 0.23079(10) 0.0471(7) Uani 1 1 d . . . . .
H8A H 0.500002 0.334734 0.262911 0.056 Uiso 1 1 calc R U . . .
H8B H 0.474111 0.293115 0.211090 0.056 Uiso 1 1 calc R U . . .
C31 C 1.0827(3) 0.7025(3) 0.08313(12) 0.0571(9) Uani 1 1 d . . . . .
H31 H 1.036440 0.666648 0.063876 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5775(3) 0.1666(2) 0.00641(10) 0.0508(8) Uani 1 1 d . . . . .
H19A H 0.506971 0.176891 0.011456 0.076 Uiso 1 1 calc R U . . .
H19B H 0.584979 0.129615 -0.022839 0.076 Uiso 1 1 calc R U . . .
H19C H 0.610663 0.229271 0.003724 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3676(2) 0.3858(3) 0.23439(12) 0.0582(9) Uani 1 1 d . . . . .
H9A H 0.366077 0.444400 0.253853 0.087 Uiso 1 1 calc R U . . .
H9B H 0.328836 0.334879 0.249044 0.087 Uiso 1 1 calc R U . . .
H9C H 0.339330 0.399790 0.202591 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8646(2) 0.7018(3) 0.26438(10) 0.0513(8) Uani 1 1 d . . . . .
H6A H 0.824142 0.748531 0.281790 0.062 Uiso 1 1 calc R U . . .
H6B H 0.910070 0.739324 0.244850 0.062 Uiso 1 1 calc R U . . .
C35 C 0.9718(3) 0.4451(3) 0.20814(12) 0.0557(8) Uani 1 1 d . . . . .
H35A H 0.974787 0.477043 0.239159 0.084 Uiso 1 1 calc R U . . .
H35B H 1.008898 0.384295 0.210138 0.084 Uiso 1 1 calc R U . . .
H35C H 0.902527 0.431666 0.198649 0.084 Uiso 1 1 calc R U . . .
C27 C 1.1329(3) 0.7711(3) 0.15835(13) 0.0656(11) Uani 1 1 d . . . . .
H27 H 1.121220 0.781569 0.190911 0.079 Uiso 1 1 calc R U . . .
C39 C 0.9469(3) 0.9079(3) 0.13862(15) 0.0656(10) Uani 1 1 d . . . . .
H39A H 0.977485 0.909692 0.170714 0.098 Uiso 1 1 calc R U . . .
H39B H 0.921015 0.972070 0.130201 0.098 Uiso 1 1 calc R U . . .
H39C H 0.996641 0.888887 0.116081 0.098 Uiso 1 1 calc R U . . .
C29 C 1.2347(3) 0.7910(4) 0.09203(18) 0.0949(18) Uani 1 1 d . . . . .
H29 H 1.292647 0.816405 0.078692 0.114 Uiso 1 1 calc R U . . .
C38 C 0.7821(3) 0.8700(3) 0.16869(13) 0.0589(9) Uani 1 1 d . . . . .
H38A H 0.730468 0.820547 0.170548 0.088 Uiso 1 1 calc R U . . .
H38B H 0.753104 0.929686 0.155620 0.088 Uiso 1 1 calc R U . . .
H38C H 0.811141 0.882554 0.200496 0.088 Uiso 1 1 calc R U . . .
C3 C 0.6090(3) 0.5697(3) 0.31476(11) 0.0546(9) Uani 1 1 d . . . . .
H3 H 0.589112 0.581157 0.346157 0.066 Uiso 1 1 calc R U . . .
C36 C 0.8621(2) 0.8345(2) 0.13682(11) 0.0457(7) Uani 1 1 d . . . . .
C40 C 0.4342(2) 0.6297(2) 0.16483(11) 0.0493(7) Uani 1 1 d . . . . .
H40A H 0.443257 0.669920 0.193281 0.074 Uiso 1 1 calc R U . . .
H40B H 0.423654 0.562409 0.174163 0.074 Uiso 1 1 calc R U . . .
H40C H 0.376455 0.652681 0.145869 0.074 Uiso 1 1 calc R U . . .
C7 C 0.9258(3) 0.6424(3) 0.30012(12) 0.0672(10) Uani 1 1 d . . . . .
H7A H 0.883291 0.594370 0.314691 0.101 Uiso 1 1 calc R U . . .
H7B H 0.954491 0.685183 0.324743 0.101 Uiso 1 1 calc R U . . .
H7C H 0.979032 0.609466 0.284005 0.101 Uiso 1 1 calc R U . . .
C32 C 1.0167(2) 0.5106(3) 0.17172(12) 0.0503(8) Uani 1 1 d . . . . .
C37 C 0.8215(3) 0.8249(3) 0.08572(12) 0.0582(9) Uani 1 1 d . . . . .
H37A H 0.874093 0.802155 0.065624 0.087 Uiso 1 1 calc R U . . .
H37B H 0.797515 0.887969 0.074315 0.087 Uiso 1 1 calc R U . . .
H37C H 0.766660 0.778434 0.084432 0.087 Uiso 1 1 calc R U . . .
C24 C 0.7012(3) 0.1384(2) 0.19193(13) 0.0659(11) Uani 1 1 d . . . . .
H24A H 0.640938 0.134944 0.210017 0.099 Uiso 1 1 calc R U . . .
H24B H 0.757863 0.115902 0.211757 0.099 Uiso 1 1 calc R U . . .
H24C H 0.693543 0.097395 0.163711 0.099 Uiso 1 1 calc R U . . .
C30 C 1.1689(3) 0.7381(4) 0.06407(15) 0.0807(13) Uani 1 1 d . . . . .
H30 H 1.182148 0.725879 0.031831 0.097 Uiso 1 1 calc R U . . .
C18 C 0.5699(3) 0.0156(2) 0.05890(12) 0.0625(10) Uani 1 1 d . . . . .
H18A H 0.600657 -0.015465 0.087039 0.094 Uiso 1 1 calc R U . . .
H18B H 0.573695 -0.027910 0.031623 0.094 Uiso 1 1 calc R U . . .
H18C H 0.500278 0.029738 0.064553 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7295(3) 0.0833(3) 0.03508(12) 0.0635(10) Uani 1 1 d . . . . .
H20A H 0.766169 0.142246 0.027807 0.095 Uiso 1 1 calc R U . . .
H20B H 0.726118 0.041168 0.007156 0.095 Uiso 1 1 calc R U . . .
H20C H 0.763475 0.049414 0.061564 0.095 Uiso 1 1 calc R U . . .
C28 C 1.2178(3) 0.8075(4) 0.13913(17) 0.0842(14) Uani 1 1 d . . . . .
H28 H 1.264061 0.843552 0.158264 0.101 Uiso 1 1 calc R U . . .
C34 C 1.0166(3) 0.4585(3) 0.12402(14) 0.0715(11) Uani 1 1 d . . . . .
H34A H 0.948290 0.443762 0.113426 0.107 Uiso 1 1 calc R U . . .
H34B H 1.054418 0.398265 0.127435 0.107 Uiso 1 1 calc R U . . .
H34C H 1.047102 0.500063 0.100577 0.107 Uiso 1 1 calc R U . . .
C33 C 1.1226(3) 0.5363(3) 0.18865(19) 0.0877(15) Uani 1 1 d . . . . .
H33A H 1.156730 0.567753 0.162832 0.132 Uiso 1 1 calc R U . . .
H33B H 1.158206 0.477264 0.198182 0.132 Uiso 1 1 calc R U . . .
H33C H 1.120702 0.580438 0.215767 0.132 Uiso 1 1 calc R U . . .
C47 C 0.0718(4) 0.1016(3) 0.03992(14) 0.0921(17) Uani 1 1 d . . . . .
H47A H 0.087504 0.061954 0.068460 0.110 Uiso 1 1 calc R U . . .
H47B H 0.133209 0.109396 0.022352 0.110 Uiso 1 1 calc R U . . .
C46 C 0.0337(3) 0.2007(4) 0.05470(19) 0.1018(17) Uani 1 1 d . . . . .
H46A H 0.023002 0.241401 0.026523 0.153 Uiso 1 1 calc R U . . .
H46B H 0.082585 0.231390 0.076488 0.153 Uiso 1 1 calc R U . . .
H46C H -0.028957 0.192933 0.070568 0.153 Uiso 1 1 calc R U . . .
C48 C -0.0096(3) 0.0492(3) 0.00748(17) 0.0789(12) Uani 1 1 d . . . . .
H48A H -0.072066 0.048939 0.024639 0.095 Uiso 1 1 calc R U . . .
H48B H -0.021329 0.088954 -0.021378 0.095 Uiso 1 1 calc R U . . .
H1 H 0.770(3) 0.481(3) 0.1549(12) 0.066(10) Uiso 1 1 d . . . . .


_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 N1 2.076(2) . ?
Mn1 Si2 2.2132(8) . ?
Mn1 P1 2.2214(7) . ?
Mn1 P2 2.2531(8) . ?
Mn1 Si1 2.3207(8) . ?
P1 C45 1.834(3) . ?
P1 C44 1.837(3) . ?
P1 C43 1.855(3) . ?
P2 C40 1.840(3) . ?
P2 C41 1.845(3) . ?
P2 C42 1.848(3) . ?
Si2 N3 1.776(2) . ?
Si2 N7 1.888(2) . ?
Si2 N6 1.906(3) . ?
Si1 N2 1.790(2) . ?
Si1 N4 1.813(2) . ?
Si1 C10 1.915(3) . ?
N1 C1 1.375(4) . ?
N1 C5 1.375(3) . ?
N4 C16 1.403(3) . ?
N4 C21 1.490(4) . ?
N3 C5 1.378(4) . ?
N3 C6 1.474(3) . ?
C1 N2 1.366(3) . ?
C1 C2 1.399(4) . ?
N2 C8 1.468(4) . ?
N7 C25 1.330(4) . ?
N7 C32 1.486(4) . ?
C11 C12 1.389(4) . ?
C11 C10 1.404(4) . ?
N6 C25 1.324(4) . ?
N6 C36 1.480(4) . ?
C10 C15 1.397(4) . ?
N5 C16 1.287(4) . ?
N5 C17 1.460(4) . ?
C5 C4 1.404(4) . ?
C43 C42 1.529(4) . ?
C15 C14 1.398(4) . ?
C15 C16 1.498(4) . ?
C14 C13 1.377(5) . ?
C13 C12 1.381(5) . ?
C21 C23 1.527(5) . ?
C21 C22 1.530(4) . ?
C21 C24 1.538(4) . ?
C25 C26 1.495(4) . ?
C2 C3 1.374(4) . ?
C26 C27 1.383(5) . ?
C26 C31 1.385(5) . ?
C17 C20 1.529(5) . ?
C17 C18 1.535(4) . ?
C17 C19 1.542(4) . ?
C4 C3 1.374(5) . ?
C8 C9 1.514(5) . ?
C31 C30 1.393(5) . ?
C6 C7 1.518(5) . ?
C35 C32 1.516(5) . ?
C27 C28 1.384(5) . ?
C39 C36 1.530(4) . ?
C29 C30 1.375(7) . ?
C29 C28 1.377(7) . ?
C38 C36 1.516(4) . ?
C36 C37 1.528(4) . ?
C32 C34 1.527(5) . ?
C32 C33 1.531(5) . ?
C47 C46 1.529(6) . ?
C47 C48 1.578(6) . ?
C48 C48 1.452(8) 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
N1 Mn1 Si2 82.04(6) . . ?
N1 Mn1 P1 175.07(7) . . ?
Si2 Mn1 P1 102.32(3) . . ?
N1 Mn1 P2 95.55(6) . . ?
Si2 Mn1 P2 116.61(3) . . ?
P1 Mn1 P2 84.59(3) . . ?
N1 Mn1 Si1 81.32(7) . . ?
Si2 Mn1 Si1 147.50(3) . . ?
P1 Mn1 Si1 93.75(3) . . ?
P2 Mn1 Si1 92.67(3) . . ?
C45 P1 C44 97.46(15) . . ?
C45 P1 C43 101.01(14) . . ?
C44 P1 C43 101.75(14) . . ?
C45 P1 Mn1 119.37(10) . . ?
C44 P1 Mn1 122.94(10) . . ?
C43 P1 Mn1 110.89(9) . . ?
C40 P2 C41 96.28(15) . . ?
C40 P2 C42 106.52(14) . . ?
C41 P2 C42 98.83(14) . . ?
C40 P2 Mn1 120.32(10) . . ?
C41 P2 Mn1 123.60(11) . . ?
C42 P2 Mn1 108.36(10) . . ?
N3 Si2 N7 105.10(11) . . ?
N3 Si2 N6 102.22(11) . . ?
N7 Si2 N6 68.48(11) . . ?
N3 Si2 Mn1 102.26(8) . . ?
N7 Si2 Mn1 133.24(8) . . ?
N6 Si2 Mn1 139.58(8) . . ?
N2 Si1 N4 105.54(11) . . ?
N2 Si1 C10 102.84(11) . . ?
N4 Si1 C10 86.50(12) . . ?
N2 Si1 Mn1 98.19(8) . . ?
N4 Si1 Mn1 128.38(8) . . ?
C10 Si1 Mn1 131.83(9) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Mn1 120.93(17) . . ?
C5 N1 Mn1 120.68(18) . . ?
C16 N4 C21 119.2(2) . . ?
C16 N4 Si1 112.50(17) . . ?
C21 N4 Si1 125.35(18) . . ?
C5 N3 C6 118.4(2) . . ?
C5 N3 Si2 116.90(18) . . ?
C6 N3 Si2 124.7(2) . . ?
N2 C1 N1 116.7(2) . . ?
N2 C1 C2 122.3(3) . . ?
N1 C1 C2 121.0(3) . . ?
C1 N2 C8 119.0(2) . . ?
C1 N2 Si1 118.96(18) . . ?
C8 N2 Si1 120.59(19) . . ?
C25 N7 C32 130.4(2) . . ?
C25 N7 Si2 92.02(18) . . ?
C32 N7 Si2 136.9(2) . . ?
C12 C11 C10 120.9(3) . . ?
C25 N6 C36 131.3(3) . . ?
C25 N6 Si2 91.44(19) . . ?
C36 N6 Si2 134.4(2) . . ?
C15 C10 C11 118.1(3) . . ?
C15 C10 Si1 110.0(2) . . ?
C11 C10 Si1 131.7(2) . . ?
C16 N5 C17 131.3(3) . . ?
N1 C5 N3 116.4(2) . . ?
N1 C5 C4 121.1(3) . . ?
N3 C5 C4 122.6(3) . . ?
C42 C43 P1 108.72(18) . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 C16 113.5(2) . . ?
C14 C15 C16 125.6(3) . . ?
C13 C14 C15 120.1(3) . . ?
C14 C13 C12 120.3(3) . . ?
N4 C21 C23 111.8(2) . . ?
N4 C21 C22 108.5(2) . . ?
C23 C21 C22 108.4(3) . . ?
N4 C21 C24 109.9(3) . . ?
C23 C21 C24 111.8(3) . . ?
C22 C21 C24 106.3(3) . . ?
N6 C25 N7 107.1(2) . . ?
N6 C25 C26 125.8(3) . . ?
N7 C25 C26 127.1(3) . . ?
C3 C2 C1 119.3(3) . . ?
C43 C42 P2 106.98(19) . . ?
N5 C16 N4 119.2(3) . . ?
N5 C16 C15 132.1(3) . . ?
N4 C16 C15 108.7(2) . . ?
C13 C12 C11 120.0(3) . . ?
C27 C26 C31 120.0(3) . . ?
C27 C26 C25 119.7(3) . . ?
C31 C26 C25 120.3(3) . . ?
N5 C17 C20 103.2(3) . . ?
N5 C17 C18 110.2(2) . . ?
C20 C17 C18 107.5(3) . . ?
N5 C17 C19 115.5(2) . . ?
C20 C17 C19 106.6(3) . . ?
C18 C17 C19 113.0(3) . . ?
C3 C4 C5 118.9(3) . . ?
N2 C8 C9 115.0(3) . . ?
C26 C31 C30 119.5(4) . . ?
N3 C6 C7 114.4(3) . . ?
C26 C27 C28 120.3(4) . . ?
C30 C29 C28 120.8(4) . . ?
C2 C3 C4 120.7(3) . . ?
N6 C36 C38 105.3(3) . . ?
N6 C36 C37 108.5(2) . . ?
C38 C36 C37 110.6(3) . . ?
N6 C36 C39 114.7(3) . . ?
C38 C36 C39 108.5(3) . . ?
C37 C36 C39 109.2(3) . . ?
N7 C32 C35 106.8(3) . . ?
N7 C32 C34 109.2(3) . . ?
C35 C32 C34 109.3(3) . . ?
N7 C32 C33 112.1(3) . . ?
C35 C32 C33 108.9(3) . . ?
C34 C32 C33 110.6(3) . . ?
C29 C30 C31 119.9(4) . . ?
C29 C28 C27 119.4(4) . . ?
C46 C47 C48 109.6(4) . . ?
C48 C48 C47 118.0(5) 3 . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050



