# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2365932'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H24 Br Mn O3 P2 Si), C7 H8, C3 H7'
_chemical_formula_sum            'C58 H63 Br2 Mn2 O6 P4 Si2'
_chemical_formula_weight         1305.84
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.5632(9)
_cell_length_b                   14.5689(3)
_cell_length_c                   19.2839(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.7600(10)
_cell_angle_gamma                90
_cell_volume                     12149.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      69.86
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.380
_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1369 before and 0.0803 after correction. The Ratio of minimum to maximum transmission is 0.7409. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            104426
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.065
_diffrn_reflns_theta_min         3.201
_diffrn_ambient_temperature      111.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8998
_reflns_number_total             11534
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+84.8903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Br2A, Br2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Br2A \\sim Br2B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 Br2B, Mn2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Br2B)=1-FVAR(1)
 Sof(Br2A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C57(H57A,H57B)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C3(H3), C4(H4), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
6.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br2A Br 0.38597(2) 1.03661(4) 0.54475(4) 0.0433(2) Uani 0.894(2) 1 d . U P . .
Br2B Br 0.4203(2) 0.7837(6) 0.7205(6) 0.041(2) Uani 0.106(2) 1 d . U P . .
Mn2 Mn 0.39713(2) 0.89831(6) 0.62736(4) 0.03145(19) Uani 1 1 d . U . . .
P3 P 0.38754(3) 0.98024(9) 0.71723(7) 0.0333(3) Uani 1 1 d . . . . .
P4 P 0.34334(3) 0.89318(8) 0.60824(6) 0.0274(3) Uani 1 1 d . . . . .
Si2 Si 0.44197(4) 1.06466(17) 0.84987(10) 0.0666(6) Uani 1 1 d . . . . .
O4 O 0.39143(10) 0.7819(3) 0.4984(2) 0.0577(11) Uani 1 1 d . . . . .
O5 O 0.46238(9) 0.9472(3) 0.6572(2) 0.0573(11) Uani 1 1 d . . . . .
O6 O 0.41997(16) 0.7365(5) 0.7247(4) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.34847(11) 0.9665(3) 0.6886(3) 0.0278(9) Uani 1 1 d . . . . .
C26 C 0.33011(11) 1.0019(3) 0.7258(2) 0.0289(10) Uani 1 1 d . . . . .
C27 C 0.34456(12) 1.0534(3) 0.7903(3) 0.0348(11) Uani 1 1 d . . . . .
H27 H 0.331707 1.079230 0.813700 0.042 Uiso 1 1 calc R . . . .
C28 C 0.37614(13) 1.0704(4) 0.8236(3) 0.0426(13) Uani 1 1 d . . . . .
H28 H 0.382708 1.105636 0.868167 0.051 Uiso 1 1 calc R . . . .
C29 C 0.39941(12) 1.0412(4) 0.7987(3) 0.0398(12) Uani 1 1 d . . . . .
C30 C 0.29565(11) 0.9844(4) 0.6985(3) 0.0341(11) Uani 1 1 d . . . . .
H30A H 0.286564 0.992580 0.644215 0.051 Uiso 1 1 calc GR . . . .
H30B H 0.286151 1.027819 0.722441 0.051 Uiso 1 1 calc GR . . . .
H30C H 0.291936 0.921534 0.711159 0.051 Uiso 1 1 calc GR . . . .
C31 C 0.31627(11) 0.9472(3) 0.5247(2) 0.0272(9) Uani 1 1 d . . . . .
C32 C 0.30558(12) 1.0366(3) 0.5260(3) 0.0338(11) Uani 1 1 d . . . . .
H32 H 0.311880 1.070142 0.571446 0.041 Uiso 1 1 calc R . . . .
C33 C 0.28555(12) 1.0759(4) 0.4598(3) 0.0399(12) Uani 1 1 d . . . . .
H33 H 0.278294 1.136715 0.460453 0.048 Uiso 1 1 calc R . . . .
C34 C 0.27614(12) 1.0280(4) 0.3937(3) 0.0372(12) Uani 1 1 d . . . . .
H34 H 0.262180 1.055110 0.349113 0.045 Uiso 1 1 calc R . . . .
C35 C 0.28723(12) 0.9397(4) 0.3925(3) 0.0371(12) Uani 1 1 d . . . . .
H35 H 0.281046 0.906835 0.346781 0.044 Uiso 1 1 calc R . . . .
C36 C 0.30718(11) 0.8993(3) 0.4574(3) 0.0329(10) Uani 1 1 d . . . . .
H36 H 0.314686 0.838929 0.456116 0.039 Uiso 1 1 calc R . . . .
C37 C 0.32283(11) 0.7905(3) 0.6193(2) 0.0306(10) Uani 1 1 d . . . . .
C38 C 0.29060(12) 0.7868(3) 0.5897(3) 0.0340(11) Uani 1 1 d . . . . .
H38 H 0.279093 0.836474 0.560595 0.041 Uiso 1 1 calc R . . . .
C39 C 0.27532(12) 0.7110(4) 0.6025(3) 0.0373(11) Uani 1 1 d . . . . .
H39 H 0.253367 0.708644 0.581906 0.045 Uiso 1 1 calc R . . . .
C40 C 0.29202(13) 0.6384(3) 0.6453(3) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.281579 0.586297 0.654132 0.045 Uiso 1 1 calc R . . . .
C41 C 0.32381(13) 0.6425(4) 0.6748(3) 0.0407(12) Uani 1 1 d . . . . .
H41 H 0.335268 0.593250 0.704587 0.049 Uiso 1 1 calc R . . . .
C42 C 0.33932(12) 0.7178(3) 0.6616(3) 0.0364(11) Uani 1 1 d . . . . .
H42 H 0.361285 0.719390 0.681528 0.044 Uiso 1 1 calc R . . . .
C43 C 0.46337(17) 0.9543(7) 0.8570(4) 0.096(3) Uani 1 1 d . . . . .
H43A H 0.460494 0.932456 0.806767 0.144 Uiso 1 1 calc GR . . . .
H43B H 0.455391 0.908385 0.882357 0.144 Uiso 1 1 calc GR . . . .
H43C H 0.485435 0.964276 0.885491 0.144 Uiso 1 1 calc GR . . . .
C44 C 0.4534(2) 1.1488(8) 0.7931(5) 0.110(4) Uani 1 1 d . . . . .
H44A H 0.447760 1.125220 0.742151 0.165 Uiso 1 1 calc GR . . . .
H44B H 0.475749 1.158795 0.815204 0.165 Uiso 1 1 calc GR . . . .
H44C H 0.442609 1.206983 0.791742 0.165 Uiso 1 1 calc GR . . . .
C45 C 0.44780(16) 1.1053(6) 0.9448(4) 0.074(2) Uani 1 1 d . . . . .
H45A H 0.469902 1.115412 0.972811 0.111 Uiso 1 1 calc GR . . . .
H45B H 0.440026 1.059159 0.970400 0.111 Uiso 1 1 calc GR . . . .
H45C H 0.436566 1.163068 0.941532 0.111 Uiso 1 1 calc GR . . . .
C46 C 0.39330(12) 0.8256(4) 0.5450(3) 0.0374(12) Uani 1 1 d . . . . .
C47 C 0.43772(13) 0.9287(4) 0.6461(3) 0.0413(12) Uani 1 1 d . . . . .
C48 C 0.40975(19) 0.7992(6) 0.6877(5) 0.0474(19) Uani 1 1 d . . . . .
Br1 Br 0.29239(2) 0.52783(3) 0.28835(3) 0.03497(14) Uani 1 1 d . . . . .
Mn1 Mn 0.32935(2) 0.54479(5) 0.42153(4) 0.02897(18) Uani 1 1 d . . . . .
P1 P 0.36387(3) 0.45189(9) 0.39438(7) 0.0325(3) Uani 1 1 d . . . . .
P2 P 0.31990(3) 0.38883(8) 0.43835(6) 0.0279(3) Uani 1 1 d . . . . .
Si1 Si 0.42196(4) 0.52118(13) 0.36051(10) 0.0545(4) Uani 1 1 d . . . . .
O1 O 0.27533(10) 0.6064(3) 0.4551(2) 0.0574(11) Uani 1 1 d . . . . .
O2 O 0.33756(10) 0.7297(3) 0.3666(2) 0.0531(10) Uani 1 1 d . . . . .
O3 O 0.37321(9) 0.5798(3) 0.5748(2) 0.0456(9) Uani 1 1 d . . . . .
C1 C 0.34789(11) 0.3468(3) 0.4009(3) 0.0323(10) Uani 1 1 d . . . . .
C2 C 0.35668(12) 0.2619(3) 0.3806(3) 0.0368(11) Uani 1 1 d . . . . .
C3 C 0.38285(14) 0.2627(4) 0.3603(3) 0.0473(14) Uani 1 1 d . . . . .
H3 H 0.389142 0.205151 0.347544 0.057 Uiso 1 1 calc R . . . .
C4 C 0.40041(12) 0.3385(4) 0.3569(3) 0.0466(14) Uani 1 1 d . . . . .
H4 H 0.418193 0.326710 0.345254 0.056 Uiso 1 1 calc R . . . .
C5 C 0.39467(12) 0.4310(4) 0.3687(3) 0.0407(12) Uani 1 1 d . . . . .
C6 C 0.33931(15) 0.1753(4) 0.3767(3) 0.0473(14) Uani 1 1 d . . . . .
H6A H 0.353813 0.126059 0.401597 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.328082 0.158788 0.324288 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.324577 0.183833 0.401569 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.28272(11) 0.3351(3) 0.3889(3) 0.0296(10) Uani 1 1 d . . . . .
C8 C 0.27514(12) 0.3044(3) 0.3157(3) 0.0329(11) Uani 1 1 d . . . . .
H8 H 0.289569 0.311096 0.291807 0.039 Uiso 1 1 calc R . . . .
C9 C 0.24686(12) 0.2643(3) 0.2779(3) 0.0359(11) Uani 1 1 d . . . . .
H9 H 0.242100 0.242404 0.228535 0.043 Uiso 1 1 calc R . . . .
C10 C 0.22538(12) 0.2557(3) 0.3110(3) 0.0368(11) Uani 1 1 d . . . . .
H10 H 0.205929 0.227814 0.284736 0.044 Uiso 1 1 calc R . . . .
C11 C 0.23240(12) 0.2882(3) 0.3833(3) 0.0354(11) Uani 1 1 d . . . . .
H11 H 0.217529 0.283242 0.406046 0.043 Uiso 1 1 calc R . . . .
C12 C 0.26076(11) 0.3276(3) 0.4221(3) 0.0313(10) Uani 1 1 d . . . . .
H12 H 0.265377 0.349633 0.471449 0.038 Uiso 1 1 calc R . . . .
C13 C 0.33149(11) 0.3478(3) 0.5339(3) 0.0302(10) Uani 1 1 d . . . . .
C14 C 0.34743(12) 0.2656(3) 0.5575(3) 0.0355(11) Uani 1 1 d . . . . .
H14 H 0.352214 0.228475 0.522799 0.043 Uiso 1 1 calc R . . . .
C15 C 0.35635(13) 0.2375(4) 0.6312(3) 0.0388(12) Uani 1 1 d . . . . .
H15 H 0.367337 0.181562 0.646617 0.047 Uiso 1 1 calc R . . . .
C16 C 0.34942(13) 0.2902(4) 0.6820(3) 0.0411(12) Uani 1 1 d . . . . .
H16 H 0.355415 0.270289 0.732287 0.049 Uiso 1 1 calc R . . . .
C17 C 0.33385(13) 0.3713(4) 0.6600(3) 0.0405(12) Uani 1 1 d . . . . .
H17 H 0.329101 0.407522 0.695287 0.049 Uiso 1 1 calc R . . . .
C18 C 0.32489(12) 0.4014(3) 0.5863(3) 0.0339(11) Uani 1 1 d . . . . .
H18 H 0.314320 0.458172 0.571734 0.041 Uiso 1 1 calc R . . . .
C19 C 0.41045(19) 0.6360(5) 0.3837(5) 0.079(2) Uani 1 1 d . . . . .
H19A H 0.423000 0.683479 0.372523 0.119 Uiso 1 1 calc GR . . . .
H19B H 0.413754 0.638133 0.436933 0.119 Uiso 1 1 calc GR . . . .
H19C H 0.388552 0.646787 0.353958 0.119 Uiso 1 1 calc GR . . . .
C20 C 0.46060(18) 0.4910(8) 0.4293(7) 0.121(4) Uani 1 1 d . . . . .
H20A H 0.475181 0.540634 0.432024 0.182 Uiso 1 1 calc GR . . . .
H20B H 0.467767 0.434112 0.413810 0.182 Uiso 1 1 calc GR . . . .
H20C H 0.459334 0.482175 0.478449 0.182 Uiso 1 1 calc GR . . . .
C21 C 0.4200(3) 0.5211(6) 0.2633(5) 0.094(3) Uani 1 1 d . . . . .
H21A H 0.434400 0.566840 0.257749 0.142 Uiso 1 1 calc GR . . . .
H21B H 0.398907 0.536144 0.229690 0.142 Uiso 1 1 calc GR . . . .
H21C H 0.425600 0.460152 0.250862 0.142 Uiso 1 1 calc GR . . . .
C22 C 0.29587(13) 0.5848(4) 0.4424(3) 0.0382(12) Uani 1 1 d . . . . .
C23 C 0.33564(13) 0.6592(4) 0.3891(3) 0.0393(12) Uani 1 1 d . . . . .
C24 C 0.35592(13) 0.5645(4) 0.5153(3) 0.0373(12) Uani 1 1 d . . . . .
C49 C 0.4551(2) 0.7370(7) 0.0682(6) 0.090(3) Uani 1 1 d . . . . .
C50 C 0.4280(2) 0.7098(7) 0.0681(5) 0.091(3) Uani 1 1 d . . . . .
H50 H 0.411032 0.751026 0.049863 0.109 Uiso 1 1 calc R . . . .
C51 C 0.4231(2) 0.6263(7) 0.0925(5) 0.094(3) Uani 1 1 d . . . . .
H51 H 0.403055 0.610229 0.090731 0.113 Uiso 1 1 calc R . . . .
C52 C 0.4468(3) 0.5655(10) 0.1195(9) 0.152(6) Uani 1 1 d . . . . .
H52 H 0.442948 0.504759 0.131679 0.182 Uiso 1 1 calc R . . . .
C53 C 0.4756(4) 0.5915(11) 0.1290(13) 0.224(10) Uani 1 1 d . . . . .
H53 H 0.492712 0.552891 0.154818 0.269 Uiso 1 1 calc R . . . .
C54 C 0.4804(3) 0.6784(9) 0.0997(9) 0.150(5) Uani 1 1 d . . . . .
H54 H 0.500337 0.695731 0.101735 0.180 Uiso 1 1 calc R . . . .
C55 C 0.4593(2) 0.8276(8) 0.0369(7) 0.128(4) Uani 1 1 d . . . . .
H55A H 0.439331 0.849240 0.001450 0.192 Uiso 1 1 calc GR . . . .
H55B H 0.473802 0.820729 0.011158 0.192 Uiso 1 1 calc GR . . . .
H55C H 0.467548 0.872168 0.077531 0.192 Uiso 1 1 calc GR . . . .
C56 C 0.5050(6) 0.6916(15) 0.8489(9) 0.258(13) Uani 1 1 d . . . . .
H56A H 0.495152 0.631611 0.849792 0.310 Uiso 1 1 calc R . . . .
H56B H 0.488050 0.736971 0.838629 0.310 Uiso 1 1 calc R . . . .
C57 C 0.5084(3) 0.6886(16) 0.7882(7) 0.217(10) Uani 1 1 d . . . . .
H57A H 0.521136 0.632611 0.794188 0.261 Uiso 1 1 calc R . . . .
H57B H 0.522933 0.739984 0.793333 0.261 Uiso 1 1 calc R . . . .
C58 C 0.5205(4) 0.7053(12) 0.9177(9) 0.196(8) Uani 1 1 d . . . . .
H58A H 0.529126 0.767484 0.924669 0.294 Uiso 1 1 calc GR . . . .
H58B H 0.537390 0.660506 0.935447 0.294 Uiso 1 1 calc GR . . . .
H58C H 0.507028 0.698330 0.946140 0.294 Uiso 1 1 calc GR . . . .


_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
Br2A Mn2 2.5009(10) . ?
Br2B Mn2 2.396(9) . ?
Br2B O6 0.694(9) . ?
Br2B C48 0.681(9) . ?
Mn2 P3 2.2805(14) . ?
Mn2 P4 2.3934(14) . ?
Mn2 C46 1.861(6) . ?
Mn2 C47 1.842(6) . ?
Mn2 C48 1.809(9) . ?
P3 P4 2.6561(17) . ?
P3 C25 1.706(5) . ?
P3 C29 1.708(5) . ?
P4 C25 1.823(5) . ?
P4 C31 1.817(5) . ?
P4 C37 1.829(5) . ?
Si2 C29 1.889(6) . ?
Si2 C43 1.869(9) . ?
Si2 C44 1.848(10) . ?
Si2 C45 1.846(6) . ?
O4 C46 1.079(6) . ?
O5 C47 1.121(6) . ?
O6 C48 1.149(10) . ?
C25 C26 1.403(6) . ?
C26 C27 1.395(7) . ?
C26 C30 1.513(7) . ?
C27 C28 1.391(7) . ?
C28 C29 1.404(7) . ?
C31 C32 1.397(7) . ?
C31 C36 1.394(6) . ?
C32 C33 1.394(7) . ?
C33 C34 1.376(7) . ?
C34 C35 1.389(8) . ?
C35 C36 1.384(7) . ?
C37 C38 1.395(7) . ?
C37 C42 1.383(7) . ?
C38 C39 1.385(7) . ?
C39 C40 1.389(7) . ?
C40 C41 1.376(8) . ?
C41 C42 1.389(7) . ?
Br1 Mn1 2.5183(9) . ?
Mn1 P1 2.3050(14) . ?
Mn1 P2 2.3597(14) . ?
Mn1 C22 1.844(6) . ?
Mn1 C23 1.842(6) . ?
Mn1 C24 1.796(6) . ?
P1 P2 2.6538(17) . ?
P1 C1 1.727(5) . ?
P1 C5 1.708(5) . ?
P2 C1 1.814(5) . ?
P2 C7 1.815(5) . ?
P2 C13 1.819(5) . ?
Si1 C5 1.875(6) . ?
Si1 C19 1.861(8) . ?
Si1 C20 1.850(9) . ?
Si1 C21 1.842(8) . ?
O1 C22 1.116(6) . ?
O2 C23 1.131(6) . ?
O3 C24 1.152(6) . ?
C1 C2 1.404(7) . ?
C2 C3 1.412(8) . ?
C2 C6 1.486(8) . ?
C3 C4 1.391(9) . ?
C4 C5 1.409(8) . ?
C7 C8 1.396(6) . ?
C7 C12 1.398(7) . ?
C8 C9 1.376(7) . ?
C9 C10 1.377(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.379(7) . ?
C13 C14 1.393(7) . ?
C13 C18 1.398(6) . ?
C14 C15 1.385(7) . ?
C15 C16 1.373(7) . ?
C16 C17 1.370(8) . ?
C17 C18 1.395(7) . ?
C49 C50 1.322(11) . ?
C49 C54 1.398(14) . ?
C49 C55 1.494(14) . ?
C50 C51 1.353(13) . ?
C51 C52 1.360(15) . ?
C52 C53 1.340(18) . ?
C53 C54 1.437(18) . ?
C56 C57 1.239(18) . ?
C56 C58 1.270(18) . ?
C57 C57 1.39(3) 2_656 ?

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
O6 Br2B Mn2 139.0(15) . . ?
C48 Br2B Mn2 26.1(11) . . ?
C48 Br2B O6 113(2) . . ?
Br2B Mn2 Br2A 165.5(2) . . ?
P3 Mn2 Br2A 90.54(5) . . ?
P3 Mn2 Br2B 87.5(2) . . ?
P3 Mn2 P4 69.21(5) . . ?
P4 Mn2 Br2A 88.20(4) . . ?
P4 Mn2 Br2B 104.43(19) . . ?
C46 Mn2 Br2A 89.04(16) . . ?
C46 Mn2 Br2B 96.7(3) . . ?
C46 Mn2 P3 164.20(16) . . ?
C46 Mn2 P4 94.98(16) . . ?
C47 Mn2 Br2A 83.54(18) . . ?
C47 Mn2 Br2B 82.8(3) . . ?
C47 Mn2 P3 101.57(17) . . ?
C47 Mn2 P4 167.62(19) . . ?
C47 Mn2 C46 94.1(2) . . ?
C48 Mn2 Br2A 173.4(2) . . ?
C48 Mn2 Br2B 9.5(4) . . ?
C48 Mn2 P3 92.2(3) . . ?
C48 Mn2 P4 98.4(2) . . ?
C48 Mn2 C46 90.0(3) . . ?
C48 Mn2 C47 90.0(3) . . ?
Mn2 P3 P4 57.40(4) . . ?
C25 P3 Mn2 100.24(16) . . ?
C25 P3 P4 42.86(15) . . ?
C25 P3 C29 107.6(2) . . ?
C29 P3 Mn2 152.03(19) . . ?
C29 P3 P4 150.19(19) . . ?
Mn2 P4 P3 53.39(4) . . ?
C25 P4 Mn2 92.91(15) . . ?
C25 P4 P3 39.53(15) . . ?
C25 P4 C37 106.8(2) . . ?
C31 P4 Mn2 117.75(15) . . ?
C31 P4 P3 125.05(16) . . ?
C31 P4 C25 109.2(2) . . ?
C31 P4 C37 103.7(2) . . ?
C37 P4 Mn2 124.72(16) . . ?
C37 P4 P3 125.65(15) . . ?
C43 Si2 C29 108.1(3) . . ?
C44 Si2 C29 106.6(4) . . ?
C44 Si2 C43 110.6(5) . . ?
C45 Si2 C29 108.5(3) . . ?
C45 Si2 C43 109.0(4) . . ?
C45 Si2 C44 113.9(4) . . ?
Br2B O6 C48 32.9(11) . . ?
P3 C25 P4 97.6(2) . . ?
C26 C25 P3 124.8(4) . . ?
C26 C25 P4 137.5(4) . . ?
C25 C26 C30 121.9(4) . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C30 120.0(4) . . ?
C28 C27 C26 125.8(5) . . ?
C27 C28 C29 127.4(5) . . ?
P3 C29 Si2 119.6(3) . . ?
C28 C29 P3 116.4(4) . . ?
C28 C29 Si2 124.0(4) . . ?
C32 C31 P4 121.5(4) . . ?
C36 C31 P4 118.7(4) . . ?
C36 C31 C32 119.8(4) . . ?
C33 C32 C31 119.2(5) . . ?
C34 C33 C32 121.0(5) . . ?
C33 C34 C35 119.5(5) . . ?
C36 C35 C34 120.6(5) . . ?
C35 C36 C31 119.9(5) . . ?
C38 C37 P4 120.9(4) . . ?
C42 C37 P4 119.7(4) . . ?
C42 C37 C38 119.3(5) . . ?
C39 C38 C37 120.3(5) . . ?
C38 C39 C40 120.1(5) . . ?
C41 C40 C39 119.5(5) . . ?
C40 C41 C42 120.8(5) . . ?
C37 C42 C41 120.0(5) . . ?
O4 C46 Mn2 178.3(6) . . ?
O5 C47 Mn2 179.6(5) . . ?
Br2B C48 Mn2 144.4(15) . . ?
Br2B C48 O6 33.6(12) . . ?
O6 C48 Mn2 174.3(7) . . ?
P1 Mn1 Br1 88.93(4) . . ?
P1 Mn1 P2 69.34(5) . . ?
P2 Mn1 Br1 87.35(4) . . ?
C22 Mn1 Br1 86.56(15) . . ?
C22 Mn1 P1 162.32(17) . . ?
C22 Mn1 P2 93.37(17) . . ?
C23 Mn1 Br1 82.95(16) . . ?
C23 Mn1 P1 104.04(17) . . ?
C23 Mn1 P2 168.42(16) . . ?
C23 Mn1 C22 92.4(2) . . ?
C24 Mn1 Br1 176.37(17) . . ?
C24 Mn1 P1 92.54(17) . . ?
C24 Mn1 P2 96.27(17) . . ?
C24 Mn1 C22 93.0(2) . . ?
C24 Mn1 C23 93.5(2) . . ?
Mn1 P1 P2 56.30(4) . . ?
C1 P1 Mn1 98.52(16) . . ?
C1 P1 P2 42.72(16) . . ?
C5 P1 Mn1 154.3(2) . . ?
C5 P1 P2 149.4(2) . . ?
C5 P1 C1 107.1(3) . . ?
Mn1 P2 P1 54.36(4) . . ?
C1 P2 Mn1 94.12(17) . . ?
C1 P2 P1 40.22(16) . . ?
C1 P2 C7 109.4(2) . . ?
C1 P2 C13 107.8(2) . . ?
C7 P2 Mn1 122.22(16) . . ?
C7 P2 P1 132.83(15) . . ?
C7 P2 C13 104.9(2) . . ?
C13 P2 Mn1 117.07(16) . . ?
C13 P2 P1 117.59(16) . . ?
C19 Si1 C5 110.2(3) . . ?
C20 Si1 C5 106.4(4) . . ?
C20 Si1 C19 109.4(5) . . ?
C21 Si1 C5 107.8(3) . . ?
C21 Si1 C19 109.6(4) . . ?
C21 Si1 C20 113.4(5) . . ?
P1 C1 P2 97.1(2) . . ?
C2 C1 P1 125.7(4) . . ?
C2 C1 P2 137.3(4) . . ?
C1 C2 C3 116.2(5) . . ?
C1 C2 C6 123.6(5) . . ?
C3 C2 C6 120.1(5) . . ?
C4 C3 C2 127.1(5) . . ?
C3 C4 C5 127.0(5) . . ?
P1 C5 Si1 124.6(3) . . ?
C4 C5 P1 116.6(4) . . ?
C4 C5 Si1 118.7(4) . . ?
C8 C7 P2 120.3(4) . . ?
C8 C7 C12 119.0(4) . . ?
C12 C7 P2 120.7(3) . . ?
C9 C8 C7 120.3(4) . . ?
C8 C9 C10 120.7(4) . . ?
C9 C10 C11 119.5(5) . . ?
C12 C11 C10 120.5(5) . . ?
C11 C12 C7 120.0(4) . . ?
C14 C13 P2 122.4(4) . . ?
C14 C13 C18 118.5(4) . . ?
C18 C13 P2 119.1(4) . . ?
C15 C14 C13 120.7(5) . . ?
C16 C15 C14 120.4(5) . . ?
C17 C16 C15 119.9(5) . . ?
C16 C17 C18 120.7(5) . . ?
C17 C18 C13 119.8(5) . . ?
O1 C22 Mn1 177.9(5) . . ?
O2 C23 Mn1 175.7(5) . . ?
O3 C24 Mn1 177.8(5) . . ?
C50 C49 C54 117.9(10) . . ?
C50 C49 C55 122.2(9) . . ?
C54 C49 C55 119.9(9) . . ?
C49 C50 C51 123.6(10) . . ?
C50 C51 C52 120.0(10) . . ?
C53 C52 C51 119.9(14) . . ?
C52 C53 C54 119.1(14) . . ?
C49 C54 C53 118.8(11) . . ?
C57 C56 C58 140(2) . . ?
C56 C57 C57 142(2) . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'



####################################################################### 
# 
# 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_4TMS
_database_code_depnum_ccdc_archive 'CCDC 2380027'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 Br Mn O4 P2 Si, C6 D6'
_chemical_formula_sum            'C31 H28 Br D6 Mn O4 P2 Si'
_chemical_formula_weight         701.50
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7367(2)
_cell_length_b                   11.6030(2)
_cell_length_c                   13.8932(3)
_cell_angle_alpha                69.5110(10)
_cell_angle_beta                 83.7750(10)
_cell_angle_gamma                80.4240(10)
_cell_volume                     1596.34(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      72.56
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.446
_exptl_absorpt_coefficient_mu    6.409
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0790 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.7829. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42593
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.593
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      101.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6043
_reflns_number_total             6261
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+0.9439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3A,H3B,H4} of C20
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H21A,H21B,H21C} of C21, {H19A,H19B,H19C} of C19,
  {H6A,H6B,H6C} of C6, {H20A,H20B,H20C} of C20
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C26(D26), C27(D27), C28(D28), C29(D29), C30(D30), C31(D31)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26067(2) 0.31939(2) 0.69433(2) 0.02368(7) Uani 1 1 d . . . . .
Mn1 Mn 0.20825(3) 0.43435(3) 0.82214(2) 0.01762(8) Uani 1 1 d . . . . .
P1 P 0.41946(4) 0.45774(4) 0.79823(3) 0.01601(10) Uani 1 1 d . . . . .
P2 P 0.23136(4) 0.63009(4) 0.69680(3) 0.01598(10) Uani 1 1 d . . . . .
Si1 Si 0.61299(5) 0.20769(5) 0.87466(4) 0.02551(12) Uani 1 1 d . . . . .
O1 O 0.46163(12) 0.51188(12) 0.88061(9) 0.0201(3) Uani 1 1 d . . . . .
O2 O -0.06364(14) 0.45125(15) 0.78789(12) 0.0347(3) Uani 1 1 d . . . . .
O3 O 0.21848(18) 0.18821(16) 0.98708(13) 0.0467(4) Uani 1 1 d . . . . .
O4 O 0.15780(15) 0.53606(16) 0.99114(11) 0.0364(4) Uani 1 1 d . . . . .
C1 C 0.40018(16) 0.58503(16) 0.67847(13) 0.0166(3) Uani 1 1 d . . . . .
C2 C 0.48445(17) 0.60887(16) 0.59757(14) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.61095(18) 0.52997(18) 0.60328(16) 0.0247(4) Uani 1 1 d . . . . .
C4 C 0.63372(18) 0.40985(18) 0.68828(15) 0.0232(4) Uani 1 1 d . . . . .
C5 C 0.55927(18) 0.36055(17) 0.77299(14) 0.0227(4) Uani 1 1 d . . . . .
C6 C 0.46220(18) 0.71305(17) 0.49738(14) 0.0224(4) Uani 1 1 d . . . . .
H6A H 0.523096 0.771302 0.486312 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.376040 0.756553 0.499431 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.472946 0.679302 0.440995 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.21449(17) 0.76255(16) 0.74113(14) 0.0195(4) Uani 1 1 d . . . . .
C8 C 0.30814(18) 0.83961(17) 0.71961(14) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.386031 0.820195 0.685369 0.028 Uiso 1 1 calc R . . . .
C9 C 0.2873(2) 0.94474(19) 0.74834(16) 0.0299(4) Uani 1 1 d . . . . .
H9 H 0.350794 0.997607 0.732600 0.036 Uiso 1 1 calc R . . . .
C10 C 0.1754(2) 0.97346(19) 0.79951(16) 0.0321(5) Uani 1 1 d . . . . .
H10 H 0.162119 1.045471 0.819018 0.038 Uiso 1 1 calc R . . . .
C11 C 0.0824(2) 0.8964(2) 0.82223(18) 0.0344(5) Uani 1 1 d . . . . .
H11 H 0.005388 0.915481 0.857736 0.041 Uiso 1 1 calc R . . . .
C12 C 0.10169(19) 0.79162(19) 0.79316(16) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.037660 0.739300 0.808791 0.033 Uiso 1 1 calc R . . . .
C13 C 0.15288(16) 0.69577(17) 0.57518(13) 0.0185(3) Uani 1 1 d . . . . .
C14 C 0.12506(17) 0.82402(17) 0.52582(15) 0.0228(4) Uani 1 1 d . . . . .
H14 H 0.147790 0.879707 0.555214 0.027 Uiso 1 1 calc R . . . .
C15 C 0.06421(18) 0.87016(19) 0.43385(15) 0.0263(4) Uani 1 1 d . . . . .
H15 H 0.047142 0.957336 0.399840 0.032 Uiso 1 1 calc R . . . .
C16 C 0.02833(18) 0.7897(2) 0.39154(15) 0.0269(4) Uani 1 1 d . . . . .
H16 H -0.014689 0.821654 0.329354 0.032 Uiso 1 1 calc R . . . .
C17 C 0.05540(18) 0.66223(19) 0.44023(15) 0.0256(4) Uani 1 1 d . . . . .
H17 H 0.031185 0.607061 0.411001 0.031 Uiso 1 1 calc R . . . .
C18 C 0.11767(17) 0.61504(18) 0.53139(14) 0.0214(4) Uani 1 1 d . . . . .
H18 H 0.136406 0.527754 0.564103 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5802(3) 0.2230(2) 1.00351(17) 0.0378(5) Uani 1 1 d . . . . .
H19A H 0.611801 0.144776 1.056099 0.057 Uiso 1 1 calc GR . . . .
H19B H 0.488754 0.242446 1.015817 0.057 Uiso 1 1 calc GR . . . .
H19C H 0.622584 0.289985 1.006826 0.057 Uiso 1 1 calc GR . . . .
C20 C 0.7844(2) 0.1591(3) 0.8522(2) 0.0559(8) Uani 1 1 d . . . . .
H20A H 0.812028 0.080901 0.906542 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.832518 0.223430 0.852999 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.798975 0.147235 0.785200 0.084 Uiso 1 1 calc GR . . . .
H3A H 0.631(3) 0.518(3) 0.535(3) 0.067 Uiso 1 1 d R . . . .
H3B H 0.674(3) 0.578(3) 0.606(3) 0.067 Uiso 1 1 d R . . . .
H4 H 0.713(3) 0.363(3) 0.677(3) 0.067 Uiso 1 1 d R . . . .
C21 C 0.5223(3) 0.0894(2) 0.86222(19) 0.0396(5) Uani 1 1 d . . . . .
H21A H 0.556640 0.006511 0.906998 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.529878 0.091748 0.790637 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.433027 0.107984 0.882502 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.57452(19) 0.57160(19) 0.85933(15) 0.0266(4) Uani 1 1 d . . . . .
H22A H 0.591561 0.590107 0.919889 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.562023 0.649012 0.800655 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.646418 0.516105 0.843046 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.04004(18) 0.44449(18) 0.80295(14) 0.0236(4) Uani 1 1 d . . . . .
C24 C 0.2166(2) 0.2814(2) 0.92206(16) 0.0303(4) Uani 1 1 d . . . . .
C25 C 0.17805(17) 0.50007(18) 0.92294(15) 0.0245(4) Uani 1 1 d . . . . .
C26 C 0.7498(2) 0.8344(2) 0.5437(2) 0.0405(5) Uani 1 1 d . . . . .
D26 D 0.765807 0.823588 0.478554 0.049 Uiso 1 1 calc R . . . .
C27 C 0.6672(2) 0.9353(2) 0.55363(19) 0.0377(5) Uani 1 1 d . . . . .
D27 D 0.626179 0.993507 0.495315 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6445(3) 0.9513(2) 0.64794(19) 0.0428(6) Uani 1 1 d . . . . .
D28 D 0.587679 1.020607 0.654508 0.051 Uiso 1 1 calc R . . . .
C29 C 0.7045(2) 0.8663(2) 0.73366(19) 0.0416(5) Uani 1 1 d . . . . .
D29 D 0.689849 0.878228 0.798420 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7852(2) 0.7648(2) 0.7241(2) 0.0382(5) Uani 1 1 d . . . . .
D30 D 0.824737 0.705334 0.782735 0.046 Uiso 1 1 calc R . . . .
C31 C 0.8087(2) 0.7496(2) 0.6286(2) 0.0422(6) Uani 1 1 d . . . . .
D31 D 0.865613 0.680544 0.621822 0.051 Uiso 1 1 calc R . . . .


_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 Mn1 2.5378(3) . ?
Mn1 P1 2.3033(5) . ?
Mn1 P2 2.3617(5) . ?
Mn1 C23 1.833(2) . ?
Mn1 C24 1.826(2) . ?
Mn1 C25 1.793(2) . ?
P1 O1 1.6184(13) . ?
P1 C1 1.8015(17) . ?
P1 C5 1.8021(19) . ?
P2 C1 1.8171(18) . ?
P2 C7 1.8222(18) . ?
P2 C13 1.8274(18) . ?
Si1 C5 1.8858(19) . ?
Si1 C19 1.851(2) . ?
Si1 C20 1.859(3) . ?
Si1 C21 1.873(2) . ?
O1 C22 1.447(2) . ?
O2 C23 1.140(2) . ?
O3 C24 1.140(3) . ?
O4 C25 1.149(2) . ?
C1 C2 1.343(2) . ?
C2 C3 1.499(3) . ?
C2 C6 1.501(2) . ?
C3 C4 1.481(3) . ?
C3 H3A 1.00(3) . ?
C3 H3B 0.95(4) . ?
C4 C5 1.352(3) . ?
C4 H4 0.96(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.395(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C18 1.399(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 D26 0.9500 . ?
C26 C27 1.384(4) . ?
C26 C31 1.380(4) . ?
C27 D27 0.9500 . ?
C27 C28 1.377(3) . ?
C28 D28 0.9500 . ?
C28 C29 1.392(4) . ?
C29 D29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 D30 0.9500 . ?
C30 C31 1.390(4) . ?
C31 D31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 Br1 84.545(14) . . ?
P1 Mn1 P2 71.134(17) . . ?
P2 Mn1 Br1 93.757(15) . . ?
C23 Mn1 Br1 88.84(6) . . ?
C23 Mn1 P1 163.73(6) . . ?
C23 Mn1 P2 94.56(6) . . ?
C24 Mn1 Br1 86.43(7) . . ?
C24 Mn1 P1 99.98(7) . . ?
C24 Mn1 P2 171.03(7) . . ?
C24 Mn1 C23 94.41(9) . . ?
C25 Mn1 Br1 173.72(6) . . ?
C25 Mn1 P1 94.44(6) . . ?
C25 Mn1 P2 91.77(6) . . ?
C25 Mn1 C23 93.70(8) . . ?
C25 Mn1 C24 87.65(9) . . ?
O1 P1 Mn1 111.65(5) . . ?
O1 P1 C1 107.20(7) . . ?
O1 P1 C5 104.26(8) . . ?
C1 P1 Mn1 94.15(6) . . ?
C1 P1 C5 103.77(8) . . ?
C5 P1 Mn1 132.69(7) . . ?
C1 P2 Mn1 91.82(6) . . ?
C1 P2 C7 106.37(8) . . ?
C1 P2 C13 112.30(8) . . ?
C7 P2 Mn1 117.27(6) . . ?
C7 P2 C13 102.54(8) . . ?
C13 P2 Mn1 125.12(6) . . ?
C19 Si1 C5 109.51(9) . . ?
C19 Si1 C20 110.84(14) . . ?
C19 Si1 C21 110.47(11) . . ?
C20 Si1 C5 110.04(10) . . ?
C20 Si1 C21 108.58(14) . . ?
C21 Si1 C5 107.35(10) . . ?
C22 O1 P1 120.05(11) . . ?
P1 C1 P2 97.18(8) . . ?
C2 C1 P1 126.06(14) . . ?
C2 C1 P2 134.86(14) . . ?
C1 C2 C3 120.48(16) . . ?
C1 C2 C6 124.29(16) . . ?
C3 C2 C6 115.23(16) . . ?
C2 C3 H3A 107.2(19) . . ?
C2 C3 H3B 109(2) . . ?
C4 C3 C2 119.94(16) . . ?
C4 C3 H3A 110.7(19) . . ?
C4 C3 H3B 106(2) . . ?
H3A C3 H3B 103(3) . . ?
C3 C4 H4 111(2) . . ?
C5 C4 C3 129.44(17) . . ?
C5 C4 H4 119(2) . . ?
P1 C5 Si1 119.77(10) . . ?
C4 C5 P1 117.70(14) . . ?
C4 C5 Si1 121.57(14) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 121.89(14) . . ?
C8 C7 C12 119.10(17) . . ?
C12 C7 P2 118.91(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.86(19) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.88(19) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.57(19) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.48(19) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P2 121.94(14) . . ?
C14 C13 C18 119.22(17) . . ?
C18 C13 P2 118.83(14) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.12(18) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.35(18) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.84(18) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.33(18) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.12(18) . . ?
C17 C18 H18 119.9 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 Mn1 177.88(17) . . ?
O3 C24 Mn1 177.1(2) . . ?
O4 C25 Mn1 176.37(18) . . ?
C27 C26 D26 120.1 . . ?
C31 C26 D26 120.1 . . ?
C31 C26 C27 119.8(2) . . ?
C26 C27 D27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 D27 119.9 . . ?
C27 C28 D28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 D28 119.9 . . ?
C28 C29 D29 120.1 . . ?
C30 C29 C28 119.7(2) . . ?
C30 C29 D29 120.1 . . ?
C29 C30 D30 120.1 . . ?
C29 C30 C31 119.8(2) . . ?
C31 C30 D30 120.1 . . ?
C26 C31 C30 120.3(2) . . ?
C26 C31 D31 119.8 . . ?
C30 C31 D31 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 O1 C22 -159.38(12) . . . . ?
Mn1 P1 C1 P2 20.29(7) . . . . ?
Mn1 P1 C1 C2 -145.92(15) . . . . ?
Mn1 P1 C5 Si1 -67.04(14) . . . . ?
Mn1 P1 C5 C4 123.97(15) . . . . ?
Mn1 P2 C1 P1 -19.73(6) . . . . ?
Mn1 P2 C1 C2 144.50(18) . . . . ?
Mn1 P2 C7 C8 125.37(14) . . . . ?
Mn1 P2 C7 C12 -58.24(16) . . . . ?
Mn1 P2 C13 C14 152.24(12) . . . . ?
Mn1 P2 C13 C18 -26.56(17) . . . . ?
P1 C1 C2 C3 -3.1(3) . . . . ?
P1 C1 C2 C6 177.27(14) . . . . ?
P2 C1 C2 C3 -163.63(16) . . . . ?
P2 C1 C2 C6 16.8(3) . . . . ?
P2 C7 C8 C9 175.23(15) . . . . ?
P2 C7 C12 C11 -175.86(16) . . . . ?
P2 C13 C14 C15 -179.41(14) . . . . ?
P2 C13 C18 C17 178.57(14) . . . . ?
O1 P1 C1 P2 -93.89(8) . . . . ?
O1 P1 C1 C2 99.90(16) . . . . ?
O1 P1 C5 Si1 71.74(12) . . . . ?
O1 P1 C5 C4 -97.25(16) . . . . ?
C1 P1 O1 C22 -57.58(15) . . . . ?
C1 P1 C5 Si1 -176.15(11) . . . . ?
C1 P1 C5 C4 14.86(18) . . . . ?
C1 P2 C7 C8 24.50(17) . . . . ?
C1 P2 C7 C12 -159.11(15) . . . . ?
C1 P2 C13 C14 -98.47(16) . . . . ?
C1 P2 C13 C18 82.74(15) . . . . ?
C1 C2 C3 C4 13.4(3) . . . . ?
C2 C3 C4 C5 -7.4(3) . . . . ?
C3 C4 C5 P1 -8.2(3) . . . . ?
C3 C4 C5 Si1 -176.95(17) . . . . ?
C5 P1 O1 C22 52.03(15) . . . . ?
C5 P1 C1 P2 156.16(8) . . . . ?
C5 P1 C1 C2 -10.05(18) . . . . ?
C6 C2 C3 C4 -166.95(17) . . . . ?
C7 P2 C1 P1 99.42(9) . . . . ?
C7 P2 C1 C2 -96.35(19) . . . . ?
C7 P2 C13 C14 15.32(17) . . . . ?
C7 P2 C13 C18 -163.48(14) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C7 C12 C11 0.6(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C13 P2 C1 P1 -149.16(8) . . . . ?
C13 P2 C1 C2 15.1(2) . . . . ?
C13 P2 C7 C8 -93.56(16) . . . . ?
C13 P2 C7 C12 82.82(16) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C19 Si1 C5 P1 -35.43(16) . . . . ?
C19 Si1 C5 C4 133.12(18) . . . . ?
C20 Si1 C5 P1 -157.49(15) . . . . ?
C20 Si1 C5 C4 11.1(2) . . . . ?
C21 Si1 C5 P1 84.53(14) . . . . ?
C21 Si1 C5 C4 -106.92(18) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C26 C31 C30 0.2(3) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2365934'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Br Mn O4 P2 Si'
_chemical_formula_sum            'C24 H26 Br Mn O4 P2 Si'
_chemical_formula_weight         603.33
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1873(8)
_cell_length_b                   11.3280(11)
_cell_length_c                   13.6859(11)
_cell_angle_alpha                73.526(6)
_cell_angle_beta                 73.880(6)
_cell_angle_gamma                87.503(7)
_cell_volume                     1311.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2693
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      63.28
_cell_measurement_theta_min      3.50
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    7.706
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 32339 reflections, Rint = 0.1083
 (12207 with I > 3sig(I), Rint = 0.0770)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4238
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        64.300
_diffrn_reflns_theta_max         64.300
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3331
_reflns_number_total             4238
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.0033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0900
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1167P)²+13.5469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2492
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.551(3)
 0.449(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H1-O1
 1 with sigma of 0.05
4.a Ternary CH refined with riding coordinates:
 C1(H1A)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.61751(16) 0.42791(14) 0.88829(11) 0.0375(4) Uani 1 1 d . . . . .
Mn1 Mn 0.5337(2) 0.4183(2) 0.72901(15) 0.0320(5) Uani 1 1 d . . . . .
P1 P 0.2989(4) 0.3875(3) 0.8482(2) 0.0317(8) Uani 1 1 d . . . . .
P2 P 0.4356(4) 0.6111(3) 0.7314(2) 0.0329(8) Uani 1 1 d . . . . .
Si1 Si 0.1015(4) 0.1927(4) 0.7977(3) 0.0404(9) Uani 1 1 d . . . . .
O1 O 0.2795(12) 0.2998(9) 0.9669(7) 0.042(2) Uani 1 1 d D . . . .
O2 O 0.8347(11) 0.5106(10) 0.5774(8) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.6348(13) 0.1617(11) 0.7780(9) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.4101(11) 0.3770(9) 0.5639(7) 0.041(2) Uani 1 1 d . . . . .
C1 C 0.2756(15) 0.5495(13) 0.8535(10) 0.035(3) Uani 1 1 d . . . . .
H1A H 0.306523 0.557249 0.915972 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1216(15) 0.6014(12) 0.8587(10) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.0100(14) 0.5475(12) 0.8397(10) 0.033(3) Uani 1 1 d . . . . .
H3 H -0.082819 0.588573 0.842551 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0212(15) 0.4285(15) 0.8146(9) 0.041(3) Uani 1 1 d . . . . .
H4 H -0.061456 0.405373 0.793978 0.049 Uiso 1 1 calc R . . . .
C5 C 0.1370(15) 0.3463(13) 0.8173(10) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.1020(18) 0.7223(13) 0.8862(12) 0.045(4) Uani 1 1 d . . . . .
H6A H 0.169697 0.785814 0.829555 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.127044 0.712828 0.953035 0.068 Uiso 1 1 calc GR . . . .
H6C H -0.003308 0.746531 0.893795 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.5541(14) 0.7204(12) 0.7528(10) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.5043(14) 0.7802(12) 0.8334(10) 0.032(3) Uani 1 1 d . . . . .
H8 H 0.404581 0.762134 0.879650 0.039 Uiso 1 1 calc R . . . .
H1 H 0.228(15) 0.222(8) 0.969(11) 0.039 Uiso 1 1 d DR . . . .
C9 C 0.5949(19) 0.8629(14) 0.8465(11) 0.045(4) Uani 1 1 d . . . . .
H9 H 0.560725 0.902188 0.901140 0.055 Uiso 1 1 calc R . . . .
C10 C 0.7421(19) 0.8880(13) 0.7755(13) 0.049(4) Uani 1 1 d . . . . .
H10 H 0.807140 0.945316 0.783511 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7957(18) 0.8326(13) 0.6944(11) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.895349 0.850314 0.647976 0.051 Uiso 1 1 calc R . . . .
C12 C 0.6958(17) 0.7490(14) 0.6844(12) 0.044(3) Uani 1 1 d . . . . .
H12 H 0.727756 0.711446 0.628501 0.053 Uiso 1 1 calc R . . . .
C13 C 0.3467(14) 0.7084(13) 0.6347(10) 0.033(3) Uani 1 1 d . . . . .
C14 C 0.2473(15) 0.6564(13) 0.5957(11) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.229347 0.569634 0.619530 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1766(19) 0.7231(15) 0.5267(11) 0.049(4) Uani 1 1 d . . . . .
H15 H 0.110212 0.684050 0.502159 0.059 Uiso 1 1 calc R . . . .
C16 C 0.2006(18) 0.8487(14) 0.4913(12) 0.047(4) Uani 1 1 d . . . . .
H16 H 0.148307 0.896795 0.443684 0.056 Uiso 1 1 calc R . . . .
C17 C 0.300(2) 0.9051(15) 0.5244(13) 0.055(4) Uani 1 1 d . . . . .
H17 H 0.316006 0.992065 0.499596 0.066 Uiso 1 1 calc R . . . .
C18 C 0.3764(18) 0.8342(12) 0.5948(11) 0.041(3) Uani 1 1 d . . . . .
H18 H 0.448868 0.872396 0.615001 0.049 Uiso 1 1 calc R . . . .
C19 C 0.2643(18) 0.0941(14) 0.8026(14) 0.051(4) Uani 1 1 d . . . . .
H19A H 0.236530 0.011106 0.803638 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.294336 0.089906 0.866832 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.349219 0.128495 0.740003 0.076 Uiso 1 1 calc GR . . . .
C20 C -0.0713(18) 0.1202(17) 0.9060(12) 0.054(4) Uani 1 1 d . . . . .
H20A H -0.155820 0.175632 0.902950 0.081 Uiso 1 1 calc GR . . . .
H20B H -0.050522 0.104979 0.974916 0.081 Uiso 1 1 calc GR . . . .
H20C H -0.097948 0.041923 0.896821 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.060(2) 0.2170(16) 0.6668(11) 0.053(4) Uani 1 1 d . . . . .
H21A H -0.019485 0.277279 0.660694 0.079 Uiso 1 1 calc GR . . . .
H21B H 0.024790 0.138694 0.662205 0.079 Uiso 1 1 calc GR . . . .
H21C H 0.151882 0.247671 0.609074 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.7184(17) 0.4762(13) 0.6342(11) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.5941(15) 0.2599(14) 0.7603(9) 0.036(3) Uani 1 1 d . . . . .
C24 C 0.4601(15) 0.3933(12) 0.6270(10) 0.036(3) Uani 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
Br1 Mn1 2.536(2) . ?
Mn1 P1 2.286(4) . ?
Mn1 P2 2.331(4) . ?
Mn1 C22 1.840(15) . ?
Mn1 C23 1.823(15) . ?
Mn1 C24 1.804(15) . ?
P1 O1 1.612(9) . ?
P1 C1 1.857(14) . ?
P1 C5 1.769(14) . ?
P2 C1 1.872(13) . ?
P2 C7 1.817(13) . ?
P2 C13 1.824(14) . ?
Si1 C5 1.890(15) . ?
Si1 C19 1.832(15) . ?
Si1 C20 1.873(16) . ?
Si1 C21 1.879(14) . ?
O1 H1 1.00(5) . ?
O2 C22 1.141(17) . ?
O3 C23 1.139(18) . ?
O4 C24 1.144(17) . ?
C1 H1A 1.0000 . ?
C1 C2 1.499(18) . ?
C2 C3 1.336(19) . ?
C2 C6 1.511(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.48(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.415(18) . ?
C7 C12 1.37(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.359(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.41(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(19) . ?
C13 C18 1.383(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.33(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.40(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 Br1 82.94(10) . . ?
P1 Mn1 P2 72.28(13) . . ?
P2 Mn1 Br1 85.19(11) . . ?
C22 Mn1 Br1 93.7(4) . . ?
C22 Mn1 P1 168.2(5) . . ?
C22 Mn1 P2 96.2(4) . . ?
C23 Mn1 Br1 84.6(4) . . ?
C23 Mn1 P1 98.1(4) . . ?
C23 Mn1 P2 166.8(4) . . ?
C23 Mn1 C22 92.8(6) . . ?
C24 Mn1 Br1 172.5(4) . . ?
C24 Mn1 P1 92.0(4) . . ?
C24 Mn1 P2 98.7(4) . . ?
C24 Mn1 C22 92.3(6) . . ?
C24 Mn1 C23 90.6(6) . . ?
O1 P1 Mn1 119.3(4) . . ?
O1 P1 C1 108.5(6) . . ?
O1 P1 C5 102.9(6) . . ?
C1 P1 Mn1 96.4(4) . . ?
C5 P1 Mn1 122.2(5) . . ?
C5 P1 C1 106.2(6) . . ?
C1 P2 Mn1 94.4(5) . . ?
C7 P2 Mn1 116.9(4) . . ?
C7 P2 C1 110.2(6) . . ?
C7 P2 C13 103.0(6) . . ?
C13 P2 Mn1 125.9(4) . . ?
C13 P2 C1 104.9(6) . . ?
C19 Si1 C5 111.6(7) . . ?
C19 Si1 C20 111.1(8) . . ?
C19 Si1 C21 109.4(8) . . ?
C20 Si1 C5 106.3(7) . . ?
C20 Si1 C21 108.4(8) . . ?
C21 Si1 C5 109.9(7) . . ?
P1 O1 H1 105(8) . . ?
P1 C1 P2 93.8(6) . . ?
P1 C1 H1A 108.4 . . ?
P2 C1 H1A 108.4 . . ?
C2 C1 P1 117.5(10) . . ?
C2 C1 P2 119.3(10) . . ?
C2 C1 H1A 108.4 . . ?
C1 C2 C6 114.4(12) . . ?
C3 C2 C1 123.7(12) . . ?
C3 C2 C6 121.9(12) . . ?
C2 C3 H3 117.8 . . ?
C2 C3 C4 124.4(12) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 H4 115.9 . . ?
C5 C4 C3 128.1(13) . . ?
C5 C4 H4 115.9 . . ?
P1 C5 Si1 125.1(8) . . ?
C4 C5 P1 118.2(11) . . ?
C4 C5 Si1 116.5(11) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 123.3(10) . . ?
C12 C7 P2 117.7(11) . . ?
C12 C7 C8 119.0(12) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.9(12) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.4 . . ?
C8 C9 C10 117.3(14) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 123.0(14) . . ?
C11 C10 H10 118.5 . . ?
C10 C11 H11 121.6 . . ?
C10 C11 C12 116.9(15) . . ?
C12 C11 H11 121.6 . . ?
C7 C12 C11 121.9(14) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 P2 120.4(11) . . ?
C18 C13 P2 122.4(10) . . ?
C18 C13 C14 117.2(13) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.0(14) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(15) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(14) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(14) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.9(13) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 Mn1 178.2(13) . . ?
O3 C23 Mn1 178.5(13) . . ?
O4 C24 Mn1 178.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C1 P2 14.6(5) . . . . ?
Mn1 P1 C1 C2 140.6(9) . . . . ?
Mn1 P1 C5 Si1 69.5(9) . . . . ?
Mn1 P1 C5 C4 -115.5(10) . . . . ?
Mn1 P2 C1 P1 -14.3(5) . . . . ?
Mn1 P2 C1 C2 -138.9(10) . . . . ?
Mn1 P2 C7 C8 -126.1(10) . . . . ?
Mn1 P2 C7 C12 56.6(11) . . . . ?
Mn1 P2 C13 C14 41.0(12) . . . . ?
Mn1 P2 C13 C18 -137.2(11) . . . . ?
P1 C1 C2 C3 -13.2(17) . . . . ?
P1 C1 C2 C6 167.6(10) . . . . ?
P2 C1 C2 C3 99.0(14) . . . . ?
P2 C1 C2 C6 -80.2(13) . . . . ?
P2 C7 C8 C9 -179.1(11) . . . . ?
P2 C7 C12 C11 180.0(11) . . . . ?
P2 C13 C14 C15 178.6(12) . . . . ?
P2 C13 C18 C17 -177.1(13) . . . . ?
O1 P1 C1 P2 138.4(5) . . . . ?
O1 P1 C1 C2 -95.6(10) . . . . ?
O1 P1 C5 Si1 -68.0(9) . . . . ?
O1 P1 C5 C4 107.0(11) . . . . ?
C1 P1 C5 Si1 178.1(8) . . . . ?
C1 P1 C5 C4 -6.9(12) . . . . ?
C1 P2 C7 C8 -19.9(13) . . . . ?
C1 P2 C7 C12 162.8(10) . . . . ?
C1 P2 C13 C14 -66.0(11) . . . . ?
C1 P2 C13 C18 115.8(12) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 8(2) . . . . ?
C3 C4 C5 P1 -3.3(19) . . . . ?
C3 C4 C5 Si1 172.1(11) . . . . ?
C5 P1 C1 P2 -111.5(6) . . . . ?
C5 P1 C1 C2 14.4(11) . . . . ?
C6 C2 C3 C4 -178.7(12) . . . . ?
C7 P2 C1 P1 -135.1(6) . . . . ?
C7 P2 C1 C2 100.3(11) . . . . ?
C7 P2 C13 C14 178.7(10) . . . . ?
C7 P2 C13 C18 0.5(13) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C7 C12 C11 3(2) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C7 -2(2) . . . . ?
C12 C7 C8 C9 -2(2) . . . . ?
C13 P2 C1 P1 114.7(6) . . . . ?
C13 P2 C1 C2 -9.9(12) . . . . ?
C13 P2 C7 C8 91.6(11) . . . . ?
C13 P2 C7 C12 -85.7(11) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C13 C18 C17 5(2) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C13 -3(3) . . . . ?
C18 C13 C14 C15 -3(2) . . . . ?
C19 Si1 C5 P1 -5.2(12) . . . . ?
C19 Si1 C5 C4 179.7(10) . . . . ?
C20 Si1 C5 P1 116.1(9) . . . . ?
C20 Si1 C5 C4 -59.0(12) . . . . ?
C21 Si1 C5 P1 -126.8(9) . . . . ?
C21 Si1 C5 C4 58.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.551(3)
2 0.449(3)



####################################################################### 
# 
# 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_3_MeOH
_database_code_depnum_ccdc_archive 'CCDC 2365933'
loop_
_audit_author_name
_audit_author_address
'Stephen Mansell'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2024-08-20 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Br Mn O4 P2 Si, C H4 O'
_chemical_formula_sum            'C25 H30 Br Mn O5 P2 Si'
_chemical_formula_weight         635.37
_chemical_melting_point          ?
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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.2627(3)
_cell_length_b                   13.7362(3)
_cell_length_c                   14.3867(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.7740(10)
_cell_angle_gamma                90
_cell_volume                     2804.27(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    107(2)
_cell_measurement_theta_max      72.068
_cell_measurement_theta_min      4.160
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    7.263
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1358 before and 0.0613 after correction. The Ratio of minimum to maximum transmission is 0.6852. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.225
_diffrn_reflns_theta_min         4.160
_diffrn_ambient_temperature      107.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5304
_reflns_number_total             5514
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+3.1616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-C25 \\sim O6-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) = Uanis(O6)
4. Others
 Sof(O6)=Sof(H6)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(O5)=Sof(H5)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1A)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.c Tetrahedral OH refined with riding coordinates:
 O5(H5), O6(H6)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C25(H25D,H25E,H25F)
5.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23137(2) 0.79831(2) 0.45783(2) 0.01988(7) Uani 1 1 d . . . . .
Mn1 Mn 0.34044(2) 0.66739(2) 0.52803(2) 0.01269(8) Uani 1 1 d . . . . .
P1 P 0.41355(3) 0.79313(3) 0.61287(3) 0.01278(10) Uani 1 1 d . . . . .
P2 P 0.26422(3) 0.69103(3) 0.66129(3) 0.01277(10) Uani 1 1 d . . . . .
Si1 Si 0.63274(4) 0.73453(5) 0.66089(4) 0.02382(13) Uani 1 1 d . . . . .
O1 O 0.43980(10) 0.89407(10) 0.56522(9) 0.0184(3) Uani 1 1 d . . . . .
H1 H 0.414612 0.895844 0.509902 0.028 Uiso 1 1 calc GR . . . .
O2 O 0.20620(11) 0.52210(12) 0.43830(11) 0.0299(4) Uani 1 1 d . . . . .
O3 O 0.44335(11) 0.68974(12) 0.35914(11) 0.0274(3) Uani 1 1 d . . . . .
O4 O 0.46026(11) 0.50442(12) 0.59793(11) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.31628(13) 0.81493(14) 0.68643(13) 0.0137(4) Uani 1 1 d . . . . .
H1A H 0.272818 0.864461 0.654570 0.016 Uiso 1 1 calc R . . . .
C2 C 0.33792(14) 0.84456(14) 0.78620(13) 0.0163(4) Uani 1 1 d . . . . .
C3 C 0.42561(15) 0.83658(15) 0.82914(14) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.434859 0.855201 0.893002 0.023 Uiso 1 1 calc R . . . .
C4 C 0.50791(15) 0.80186(15) 0.78652(14) 0.0201(4) Uani 1 1 d . . . . .
H4 H 0.563957 0.794963 0.827623 0.024 Uiso 1 1 calc R . . . .
C5 C 0.51509(13) 0.77819(15) 0.69630(14) 0.0174(4) Uani 1 1 d . . . . .
C6 C 0.25610(15) 0.87880(15) 0.83568(14) 0.0213(4) Uani 1 1 d . . . . .
H6A H 0.228916 0.937388 0.804838 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.277860 0.893819 0.900893 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.208166 0.827520 0.833602 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.13608(13) 0.69588(15) 0.64563(14) 0.0167(4) Uani 1 1 d . . . . .
C8 C 0.08369(14) 0.78074(16) 0.65017(16) 0.0231(4) Uani 1 1 d . . . . .
H8 H 0.114163 0.840361 0.667928 0.028 Uiso 1 1 calc R . . . .
C9 C -0.01382(15) 0.77803(18) 0.62853(17) 0.0296(5) Uani 1 1 d . . . . .
H9 H -0.049733 0.835979 0.631611 0.035 Uiso 1 1 calc R . . . .
C10 C -0.05841(15) 0.69161(19) 0.60267(16) 0.0285(5) Uani 1 1 d . . . . .
H10 H -0.124779 0.690435 0.587463 0.034 Uiso 1 1 calc R . . . .
C11 C -0.00690(14) 0.60681(18) 0.59882(15) 0.0250(5) Uani 1 1 d . . . . .
H11 H -0.037780 0.547291 0.581465 0.030 Uiso 1 1 calc R . . . .
C12 C 0.09019(14) 0.60887(16) 0.62042(14) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.125591 0.550504 0.617979 0.025 Uiso 1 1 calc R . . . .
C13 C 0.29180(14) 0.62459(14) 0.77079(14) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.38435(15) 0.59438(15) 0.79581(15) 0.0210(4) Uani 1 1 d . . . . .
H14 H 0.430966 0.604526 0.754064 0.025 Uiso 1 1 calc R . . . .
C15 C 0.40867(17) 0.54954(16) 0.88146(16) 0.0277(5) Uani 1 1 d . . . . .
H15 H 0.472019 0.530156 0.898455 0.033 Uiso 1 1 calc R . . . .
C16 C 0.34080(18) 0.53300(17) 0.94216(16) 0.0313(5) Uani 1 1 d . . . . .
H16 H 0.357466 0.501777 1.000407 0.038 Uiso 1 1 calc R . . . .
C17 C 0.24886(17) 0.56203(17) 0.91777(16) 0.0292(5) Uani 1 1 d . . . . .
H17 H 0.202354 0.550762 0.959398 0.035 Uiso 1 1 calc R . . . .
C18 C 0.22406(15) 0.60775(16) 0.83239(15) 0.0222(4) Uani 1 1 d . . . . .
H18 H 0.160720 0.627537 0.816055 0.027 Uiso 1 1 calc R . . . .
C19 C 0.63008(17) 0.7281(2) 0.53076(17) 0.0371(6) Uani 1 1 d . . . . .
H19A H 0.694537 0.721966 0.513445 0.056 Uiso 1 1 calc GR . . . .
H19B H 0.601322 0.787533 0.503050 0.056 Uiso 1 1 calc GR . . . .
H19C H 0.592992 0.671483 0.507609 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.72523(16) 0.82342(19) 0.70738(17) 0.0302(5) Uani 1 1 d . . . . .
H20A H 0.787681 0.797633 0.698141 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.720896 0.833743 0.774219 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.715555 0.885450 0.674144 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.65811(17) 0.61104(19) 0.71159(18) 0.0362(6) Uani 1 1 d . . . . .
H21A H 0.719947 0.589055 0.695871 0.054 Uiso 1 1 calc GR . . . .
H21B H 0.609550 0.565272 0.685849 0.054 Uiso 1 1 calc GR . . . .
H21C H 0.658138 0.613988 0.779652 0.054 Uiso 1 1 calc GR . . . .
C22 C 0.25791(14) 0.57812(16) 0.47297(14) 0.0203(4) Uani 1 1 d . . . . .
C23 C 0.40474(14) 0.68063(15) 0.42430(14) 0.0183(4) Uani 1 1 d . . . . .
C24 C 0.41517(14) 0.57051(15) 0.57273(14) 0.0192(4) Uani 1 1 d . . . . .
O5 O 0.41049(16) 0.97918(16) 0.40268(13) 0.0320(5) Uani 0.861(4) 1 d D . P A 1
H5 H 0.457831 1.015021 0.414997 0.048 Uiso 0.861(4) 1 calc R . P A 1
O6 O 0.3686(10) 0.9424(11) 0.3960(8) 0.0320(5) Uani 0.139(4) 1 d D . P A 2
H6 H 0.345219 0.888427 0.408397 0.048 Uiso 0.139(4) 1 calc R . P A 2
C25 C 0.41539(18) 0.93390(19) 0.31404(16) 0.0322(5) Uani 1 1 d D . . . .
H25A H 0.409249 0.983520 0.264856 0.048 Uiso 0.861(4) 1 calc GR . P A 1
H25B H 0.364168 0.886465 0.302896 0.048 Uiso 0.861(4) 1 calc GR . P A 1
H25C H 0.476107 0.900627 0.313487 0.048 Uiso 0.861(4) 1 calc GR . P A 1
H25D H 0.375996 0.962154 0.261091 0.048 Uiso 0.139(4) 1 calc GR . P A 2
H25E H 0.426848 0.865006 0.301580 0.048 Uiso 0.139(4) 1 calc GR . P A 2
H25F H 0.475645 0.968644 0.322745 0.048 Uiso 0.139(4) 1 calc GR . P A 2


_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 Mn1 2.5216(4) . ?
Mn1 P1 2.3031(5) . ?
Mn1 P2 2.3200(5) . ?
Mn1 C22 1.825(2) . ?
Mn1 C23 1.837(2) . ?
Mn1 C24 1.784(2) . ?
P1 P2 2.6995(7) . ?
P1 O1 1.6075(14) . ?
P1 C1 1.8519(19) . ?
P1 C5 1.797(2) . ?
P2 C1 1.8774(19) . ?
P2 C7 1.820(2) . ?
P2 C13 1.829(2) . ?
Si1 C5 1.899(2) . ?
Si1 C19 1.871(2) . ?
Si1 C20 1.871(2) . ?
Si1 C21 1.867(3) . ?
O1 H1 0.8400 . ?
O2 C22 1.145(3) . ?
O3 C23 1.141(3) . ?
O4 C24 1.150(3) . ?
C1 H1A 1.0000 . ?
C1 C2 1.494(3) . ?
C2 C3 1.343(3) . ?
C2 C6 1.502(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.458(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.352(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.390(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(3) . ?
C13 C18 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C25 1.427(3) . ?
O6 H6 0.8400 . ?
O6 C25 1.417(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Mn1 Br1 84.581(16) . . ?
P1 Mn1 P2 71.449(18) . . ?
P2 Mn1 Br1 84.816(16) . . ?
C22 Mn1 Br1 87.73(7) . . ?
C22 Mn1 P1 166.41(7) . . ?
C22 Mn1 P2 96.74(6) . . ?
C22 Mn1 C23 93.83(9) . . ?
C23 Mn1 Br1 86.69(6) . . ?
C23 Mn1 P1 96.88(6) . . ?
C23 Mn1 P2 166.15(7) . . ?
C24 Mn1 Br1 176.92(7) . . ?
C24 Mn1 P1 98.40(7) . . ?
C24 Mn1 P2 96.84(7) . . ?
C24 Mn1 C22 89.49(9) . . ?
C24 Mn1 C23 92.17(9) . . ?
Mn1 P1 P2 54.566(16) . . ?
O1 P1 Mn1 122.23(5) . . ?
O1 P1 P2 141.43(6) . . ?
O1 P1 C1 108.92(8) . . ?
O1 P1 C5 100.18(8) . . ?
C1 P1 Mn1 95.67(6) . . ?
C1 P1 P2 44.00(6) . . ?
C5 P1 Mn1 124.03(7) . . ?
C5 P1 P2 111.84(7) . . ?
C5 P1 C1 103.68(9) . . ?
Mn1 P2 P1 53.984(16) . . ?
C1 P2 Mn1 94.41(6) . . ?
C1 P2 P1 43.26(6) . . ?
C7 P2 Mn1 116.81(7) . . ?
C7 P2 P1 139.25(7) . . ?
C7 P2 C1 111.31(9) . . ?
C7 P2 C13 104.55(9) . . ?
C13 P2 Mn1 124.33(7) . . ?
C13 P2 P1 112.00(6) . . ?
C13 P2 C1 103.88(9) . . ?
C19 Si1 C5 110.72(10) . . ?
C19 Si1 C20 109.33(12) . . ?
C20 Si1 C5 107.95(10) . . ?
C21 Si1 C5 108.89(11) . . ?
C21 Si1 C19 109.37(13) . . ?
C21 Si1 C20 110.56(11) . . ?
P1 O1 H1 109.5 . . ?
P1 C1 P2 92.74(9) . . ?
P1 C1 H1A 108.3 . . ?
P2 C1 H1A 108.3 . . ?
C2 C1 P1 119.92(14) . . ?
C2 C1 P2 118.13(14) . . ?
C2 C1 H1A 108.3 . . ?
C1 C2 C6 116.44(17) . . ?
C3 C2 C1 120.85(18) . . ?
C3 C2 C6 122.65(18) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.82(19) . . ?
C4 C3 H3 117.1 . . ?
C3 C4 H4 115.7 . . ?
C5 C4 C3 128.64(19) . . ?
C5 C4 H4 115.7 . . ?
P1 C5 Si1 122.09(11) . . ?
C4 C5 P1 118.68(15) . . ?
C4 C5 Si1 119.20(15) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 124.25(16) . . ?
C8 C7 C12 119.41(18) . . ?
C12 C7 P2 116.14(15) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 P2 119.10(15) . . ?
C18 C13 P2 121.83(15) . . ?
C18 C13 C14 118.98(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 Mn1 179.9(2) . . ?
O3 C23 Mn1 178.80(19) . . ?
O4 C24 Mn1 175.92(18) . . ?
C25 O5 H5 109.5 . . ?
C25 O6 H6 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
O6 C25 H25D 109.5 . . ?
O6 C25 H25E 109.5 . . ?
O6 C25 H25F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C1 P2 19.69(7) . . . . ?
Mn1 P1 C1 C2 144.59(14) . . . . ?
Mn1 P1 C5 Si1 63.69(14) . . . . ?
Mn1 P1 C5 C4 -118.47(16) . . . . ?
Mn1 P2 C1 P1 -19.50(7) . . . . ?
Mn1 P2 C1 C2 -145.79(14) . . . . ?
Mn1 P2 C7 C8 -105.83(18) . . . . ?
Mn1 P2 C7 C12 69.01(17) . . . . ?
Mn1 P2 C13 C14 31.94(19) . . . . ?
Mn1 P2 C13 C18 -151.52(14) . . . . ?
P1 P2 C1 C2 -126.29(18) . . . . ?
P1 P2 C7 C8 -40.8(2) . . . . ?
P1 P2 C7 C12 134.00(13) . . . . ?
P1 P2 C13 C14 -28.59(18) . . . . ?
P1 P2 C13 C18 147.95(15) . . . . ?
P1 C1 C2 C3 -13.8(3) . . . . ?
P1 C1 C2 C6 168.91(14) . . . . ?
P2 P1 C1 C2 124.90(18) . . . . ?
P2 P1 C5 Si1 124.80(10) . . . . ?
P2 P1 C5 C4 -57.36(18) . . . . ?
P2 C1 C2 C3 98.0(2) . . . . ?
P2 C1 C2 C6 -79.4(2) . . . . ?
P2 C7 C8 C9 174.01(17) . . . . ?
P2 C7 C12 C11 -174.31(16) . . . . ?
P2 C13 C14 C15 175.68(16) . . . . ?
P2 C13 C18 C17 -176.12(17) . . . . ?
O1 P1 C1 P2 146.60(7) . . . . ?
O1 P1 C1 C2 -88.50(16) . . . . ?
O1 P1 C5 Si1 -77.12(13) . . . . ?
O1 P1 C5 C4 100.71(17) . . . . ?
C1 P1 C5 Si1 170.37(12) . . . . ?
C1 P1 C5 C4 -11.79(19) . . . . ?
C1 P2 C7 C8 1.0(2) . . . . ?
C1 P2 C7 C12 175.85(15) . . . . ?
C1 P2 C13 C14 -73.41(17) . . . . ?
C1 P2 C13 C18 103.13(17) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C2 C3 C4 C5 5.4(4) . . . . ?
C3 C4 C5 P1 2.2(3) . . . . ?
C3 C4 C5 Si1 -179.94(17) . . . . ?
C5 P1 C1 P2 -107.40(9) . . . . ?
C5 P1 C1 C2 17.50(17) . . . . ?
C6 C2 C3 C4 178.48(19) . . . . ?
C7 P2 C1 P1 -140.54(8) . . . . ?
C7 P2 C1 C2 93.17(16) . . . . ?
C7 P2 C13 C14 169.79(16) . . . . ?
C7 P2 C13 C18 -13.67(19) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C13 P2 C1 P1 107.49(9) . . . . ?
C13 P2 C1 C2 -18.80(17) . . . . ?
C13 P2 C7 C8 112.55(19) . . . . ?
C13 P2 C7 C12 -72.61(17) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C19 Si1 C5 P1 8.00(18) . . . . ?
C19 Si1 C5 C4 -169.83(18) . . . . ?
C20 Si1 C5 P1 127.64(13) . . . . ?
C20 Si1 C5 C4 -50.2(2) . . . . ?
C21 Si1 C5 P1 -112.29(14) . . . . ?
C21 Si1 C5 C4 69.88(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


