# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_1_md250a
_database_code_depnum_ccdc_archive 'CCDC 1984715'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) chloride with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(diphenylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Cl2 Mn O3 P2'
_chemical_formula_sum            'C39 H32 Cl2 Mn O3 P2'
_chemical_formula_weight         736.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.3629(10)
_cell_length_b                   17.0889(13)
_cell_length_c                   15.1872(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.540(2)
_cell_angle_gamma                90
_cell_volume                     3573.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.51

_exptl_crystal_description       needle-prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.645
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66146
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         30.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9971
_reflns_number_gt                6603
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+2.2873P] 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         9971
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.04576(2) 0.17619(2) 0.27750(2) 0.03153(9) Uani 1 1 d . . . . .
Cl1 Cl -0.00636(5) 0.04961(3) 0.23111(5) 0.05806(19) Uani 1 1 d . . . . .
Cl2 Cl 0.21239(4) 0.19477(4) 0.30933(5) 0.05043(16) Uani 1 1 d . . . . .
P1 P -0.00715(4) 0.33681(3) 0.14119(4) 0.03164(12) Uani 1 1 d . . . . .
P2 P -0.01916(4) 0.26925(3) 0.44197(4) 0.03277(13) Uani 1 1 d . . . . .
O1 O -0.02174(11) 0.26555(8) 0.19301(10) 0.0392(4) Uani 1 1 d . . . . .
O2 O -0.01381(12) 0.20034(9) 0.38222(11) 0.0424(4) Uani 1 1 d . . . . .
O3 O 0.10285(10) 0.35484(8) 0.34796(9) 0.0311(3) Uani 1 1 d . . . . .
C1 C 0.09653(14) 0.39649(12) 0.19746(14) 0.0323(4) Uani 1 1 d . . . . .
C2 C 0.13254(17) 0.44402(13) 0.13948(16) 0.0419(5) Uani 1 1 d . . . . .
H22 H 0.1017 0.4441 0.0767 0.050 Uiso 1 1 calc R U . . .
C3 C 0.21282(17) 0.49054(14) 0.17393(17) 0.0461(6) Uani 1 1 d . . . . .
H21 H 0.2338 0.5241 0.1353 0.055 Uiso 1 1 calc R U . . .
C4 C 0.26158(17) 0.48707(13) 0.26558(17) 0.0428(5) Uani 1 1 d . . . . .
H20 H 0.3173 0.5171 0.2879 0.051 Uiso 1 1 calc R U . . .
C5 C 0.23022(14) 0.43983(12) 0.32642(14) 0.0322(4) Uani 1 1 d . . . . .
C6 C 0.29177(15) 0.43348(13) 0.42618(15) 0.0359(5) Uani 1 1 d . . . . .
C7 C 0.23954(14) 0.38481(12) 0.48043(15) 0.0333(4) Uani 1 1 d . . . . .
C8 C 0.28141(17) 0.37227(14) 0.57405(16) 0.0423(5) Uani 1 1 d . . . . .
H13 H 0.3430 0.3923 0.6018 0.051 Uiso 1 1 calc R U . . .
C9 C 0.23425(19) 0.33104(15) 0.62713(17) 0.0489(6) Uani 1 1 d . . . . .
H12 H 0.2644 0.3229 0.6893 0.059 Uiso 1 1 calc R U . . .
C10 C 0.14257(18) 0.30211(13) 0.58746(16) 0.0424(5) Uani 1 1 d . . . . .
H11 H 0.1099 0.2759 0.6234 0.051 Uiso 1 1 calc R U . . .
C11 C 0.09802(15) 0.31184(12) 0.49354(14) 0.0332(4) Uani 1 1 d . . . . .
C12 C -0.06642(16) 0.23839(13) 0.53395(15) 0.0390(5) Uani 1 1 d . . . . .
C13 C -0.0539(2) 0.16198(16) 0.56443(19) 0.0565(7) Uani 1 1 d . . . . .
H5 H -0.0211 0.1265 0.5376 0.068 Uiso 1 1 calc R U . . .
C14 C -0.0910(2) 0.1382(2) 0.6361(2) 0.0726(9) Uani 1 1 d . . . . .
H1 H -0.0817 0.0872 0.6580 0.087 Uiso 1 1 calc R U . . .
C15 C -0.1409(2) 0.1908(2) 0.6737(2) 0.0686(9) Uani 1 1 d . . . . .
H2 H -0.1671 0.1745 0.7200 0.082 Uiso 1 1 calc R U . . .
C16 C -0.1530(2) 0.2664(2) 0.64456(18) 0.0610(8) Uani 1 1 d . . . . .
H3 H -0.1862 0.3015 0.6714 0.073 Uiso 1 1 calc R U . . .
C17 C -0.11575(18) 0.29043(17) 0.57513(17) 0.0499(6) Uani 1 1 d . . . . .
H4 H -0.1236 0.3422 0.5554 0.060 Uiso 1 1 calc R U . . .
C18 C -0.10052(16) 0.34456(13) 0.38373(15) 0.0371(5) Uani 1 1 d . . . . .
C19 C -0.19177(19) 0.32238(18) 0.32996(19) 0.0568(7) Uani 1 1 d . . . . .
H10 H -0.2072 0.2696 0.3207 0.068 Uiso 1 1 calc R U . . .
C20 C -0.2600(2) 0.3788(2) 0.2899(2) 0.0706(9) Uani 1 1 d . . . . .
H9 H -0.3210 0.3638 0.2532 0.085 Uiso 1 1 calc R U . . .
C21 C -0.2378(2) 0.4563(2) 0.3043(2) 0.0700(9) Uani 1 1 d . . . . .
H8 H -0.2840 0.4940 0.2780 0.084 Uiso 1 1 calc R U . . .
C22 C -0.1480(2) 0.47885(18) 0.3573(2) 0.0732(9) Uani 1 1 d . . . . .
H7 H -0.1332 0.5317 0.3667 0.088 Uiso 1 1 calc R U . . .
C23 C -0.07903(19) 0.42282(15) 0.3969(2) 0.0535(6) Uani 1 1 d . . . . .
H6 H -0.0179 0.4383 0.4327 0.064 Uiso 1 1 calc R U . . .
C24 C 0.14884(14) 0.35133(11) 0.44111(14) 0.0296(4) Uani 1 1 d . . . . .
C25 C 0.14476(14) 0.39738(11) 0.29176(14) 0.0287(4) Uani 1 1 d . . . . .
C26 C 0.3115(2) 0.51550(15) 0.46959(19) 0.0603(7) Uani 1 1 d . . . . .
H16 H 0.2509 0.5409 0.4661 0.090 Uiso 1 1 calc R U . . .
H14 H 0.3471 0.5460 0.4370 0.090 Uiso 1 1 calc R U . . .
H15 H 0.3489 0.5108 0.5327 0.090 Uiso 1 1 calc R U . . .
C27 C 0.38880(17) 0.39370(19) 0.4286(2) 0.0601(7) Uani 1 1 d . . . . .
H18 H 0.4285 0.3897 0.4911 0.090 Uiso 1 1 calc R U . . .
H17 H 0.4220 0.4243 0.3940 0.090 Uiso 1 1 calc R U . . .
H19 H 0.3764 0.3423 0.4023 0.090 Uiso 1 1 calc R U . . .
C28 C 0.01479(16) 0.30947(13) 0.03382(15) 0.0373(5) Uani 1 1 d . . . . .
C29 C -0.03599(18) 0.34120(15) -0.04978(16) 0.0486(6) Uani 1 1 d . . . . .
H27 H -0.0849 0.3775 -0.0526 0.058 Uiso 1 1 calc R U . . .
C30 C -0.0143(2) 0.31915(18) -0.12911(18) 0.0615(7) Uani 1 1 d . . . . .
H26 H -0.0480 0.3411 -0.1851 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0571(2) 0.2648(2) -0.1252(2) 0.0669(8) Uani 1 1 d . . . . .
H25 H 0.0714 0.2498 -0.1788 0.080 Uiso 1 1 calc R U . . .
C32 C 0.1077(2) 0.2325(2) -0.0423(2) 0.0690(8) Uani 1 1 d . . . . .
H24 H 0.1559 0.1956 -0.0402 0.083 Uiso 1 1 calc R U . . .
C33 C 0.08721(19) 0.25447(17) 0.03705(18) 0.0544(6) Uani 1 1 d . . . . .
H23 H 0.1217 0.2327 0.0929 0.065 Uiso 1 1 calc R U . . .
C34 C -0.11268(15) 0.39867(13) 0.11248(15) 0.0374(5) Uani 1 1 d . . . . .
C35 C -0.1086(2) 0.47842(15) 0.1273(2) 0.0572(7) Uani 1 1 d . . . . .
H32 H -0.0496 0.5023 0.1563 0.069 Uiso 1 1 calc R U . . .
C36 C -0.1924(3) 0.52294(19) 0.0990(3) 0.0773(9) Uani 1 1 d . . . . .
H31 H -0.1895 0.5767 0.1092 0.093 Uiso 1 1 calc R U . . .
C37 C -0.2790(2) 0.4885(2) 0.0563(2) 0.0728(9) Uani 1 1 d . . . . .
H30 H -0.3350 0.5188 0.0381 0.087 Uiso 1 1 calc R U . . .
C38 C -0.2841(2) 0.4097(2) 0.0401(2) 0.0660(8) Uani 1 1 d . . . . .
H29 H -0.3434 0.3865 0.0104 0.079 Uiso 1 1 calc R U . . .
C39 C -0.20150(17) 0.36461(16) 0.06782(19) 0.0512(6) Uani 1 1 d . . . . .
H28 H -0.2051 0.3110 0.0566 0.061 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 O2 2.0511(15) . ?
Mn1 O1 2.0518(14) . ?
Mn1 Cl2 2.3244(7) . ?
Mn1 Cl1 2.3314(7) . ?
P1 O1 1.4968(15) . ?
P1 C34 1.797(2) . ?
P1 C1 1.806(2) . ?
P1 C28 1.808(2) . ?
P2 O2 1.5020(16) . ?
P2 C18 1.793(2) . ?
P2 C11 1.796(2) . ?
P2 C12 1.797(2) . ?
O3 C24 1.382(2) . ?
O3 C25 1.383(2) . ?
C1 C2 1.401(3) . ?
C1 C25 1.402(3) . ?
C2 C3 1.375(3) . ?
C2 H22 0.9300 . ?
C3 C4 1.370(3) . ?
C3 H21 0.9300 . ?
C4 C5 1.395(3) . ?
C4 H20 0.9300 . ?
C5 C25 1.394(3) . ?
C5 C6 1.525(3) . ?
C6 C7 1.512(3) . ?
C6 C26 1.541(3) . ?
C6 C27 1.542(3) . ?
C7 C24 1.392(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.384(3) . ?
C8 H13 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H12 0.9300 . ?
C10 C11 1.397(3) . ?
C10 H11 0.9300 . ?
C11 C24 1.397(3) . ?
C12 C13 1.380(3) . ?
C12 C17 1.391(3) . ?
C13 C14 1.400(4) . ?
C13 H5 0.9300 . ?
C14 C15 1.372(5) . ?
C14 H1 0.9300 . ?
C15 C16 1.360(4) . ?
C15 H2 0.9300 . ?
C16 C17 1.374(3) . ?
C16 H3 0.9300 . ?
C17 H4 0.9300 . ?
C18 C23 1.374(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.386(4) . ?
C19 H10 0.9300 . ?
C20 C21 1.366(5) . ?
C20 H9 0.9300 . ?
C21 C22 1.366(5) . ?
C21 H8 0.9300 . ?
C22 C23 1.386(4) . ?
C22 H7 0.9300 . ?
C23 H6 0.9300 . ?
C26 H16 0.9600 . ?
C26 H14 0.9600 . ?
C26 H15 0.9600 . ?
C27 H18 0.9600 . ?
C27 H17 0.9600 . ?
C27 H19 0.9600 . ?
C28 C29 1.382(3) . ?
C28 C33 1.392(3) . ?
C29 C30 1.380(4) . ?
C29 H27 0.9300 . ?
C30 C31 1.372(4) . ?
C30 H26 0.9300 . ?
C31 C32 1.377(4) . ?
C31 H25 0.9300 . ?
C32 C33 1.372(4) . ?
C32 H24 0.9300 . ?
C33 H23 0.9300 . ?
C34 C35 1.380(3) . ?
C34 C39 1.391(3) . ?
C35 C36 1.385(4) . ?
C35 H32 0.9300 . ?
C36 C37 1.362(5) . ?
C36 H31 0.9300 . ?
C37 C38 1.368(5) . ?
C37 H30 0.9300 . ?
C38 C39 1.376(4) . ?
C38 H29 0.9300 . ?
C39 H28 0.9300 . ?

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
O2 Mn1 O1 96.20(7) . . ?
O2 Mn1 Cl2 116.32(5) . . ?
O1 Mn1 Cl2 107.68(5) . . ?
O2 Mn1 Cl1 104.60(5) . . ?
O1 Mn1 Cl1 116.59(5) . . ?
Cl2 Mn1 Cl1 114.37(3) . . ?
O1 P1 C34 111.81(10) . . ?
O1 P1 C1 115.50(9) . . ?
C34 P1 C1 107.91(10) . . ?
O1 P1 C28 110.51(10) . . ?
C34 P1 C28 106.54(10) . . ?
C1 P1 C28 103.93(10) . . ?
O2 P2 C18 113.76(10) . . ?
O2 P2 C11 112.24(9) . . ?
C18 P2 C11 108.81(10) . . ?
O2 P2 C12 109.58(10) . . ?
C18 P2 C12 104.88(10) . . ?
C11 P2 C12 107.13(10) . . ?
P1 O1 Mn1 145.33(10) . . ?
P2 O2 Mn1 136.94(9) . . ?
C24 O3 C25 119.31(15) . . ?
C2 C1 C25 118.19(19) . . ?
C2 C1 P1 115.60(16) . . ?
C25 C1 P1 126.18(15) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H22 119.5 . . ?
C1 C2 H22 119.5 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H21 120.3 . . ?
C2 C3 H21 120.3 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H20 119.0 . . ?
C5 C4 H20 119.0 . . ?
C25 C5 C4 117.83(19) . . ?
C25 C5 C6 122.50(18) . . ?
C4 C5 C6 119.61(18) . . ?
C7 C6 C5 110.08(16) . . ?
C7 C6 C26 109.08(19) . . ?
C5 C6 C26 110.15(19) . . ?
C7 C6 C27 109.26(19) . . ?
C5 C6 C27 108.64(19) . . ?
C26 C6 C27 109.6(2) . . ?
C24 C7 C8 117.0(2) . . ?
C24 C7 C6 122.78(18) . . ?
C8 C7 C6 120.24(19) . . ?
C9 C8 C7 122.1(2) . . ?
C9 C8 H13 118.9 . . ?
C7 C8 H13 118.9 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H12 120.2 . . ?
C8 C9 H12 120.2 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H11 119.7 . . ?
C11 C10 H11 119.7 . . ?
C24 C11 C10 118.5(2) . . ?
C24 C11 P2 121.60(16) . . ?
C10 C11 P2 119.79(16) . . ?
C13 C12 C17 119.2(2) . . ?
C13 C12 P2 119.78(19) . . ?
C17 C12 P2 121.00(18) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H5 120.2 . . ?
C14 C13 H5 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H1 120.2 . . ?
C13 C14 H1 120.2 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H2 119.3 . . ?
C14 C15 H2 119.3 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H3 120.3 . . ?
C17 C16 H3 120.3 . . ?
C16 C17 C12 120.9(3) . . ?
C16 C17 H4 119.6 . . ?
C12 C17 H4 119.6 . . ?
C23 C18 C19 119.2(2) . . ?
C23 C18 P2 122.59(19) . . ?
C19 C18 P2 117.95(19) . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H10 120.0 . . ?
C20 C19 H10 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H9 120.0 . . ?
C19 C20 H9 120.0 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H8 119.8 . . ?
C20 C21 H8 119.8 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H7 120.0 . . ?
C23 C22 H7 120.0 . . ?
C18 C23 C22 120.4(3) . . ?
C18 C23 H6 119.8 . . ?
C22 C23 H6 119.8 . . ?
O3 C24 C7 122.52(18) . . ?
O3 C24 C11 115.42(17) . . ?
C7 C24 C11 122.06(19) . . ?
O3 C25 C5 122.14(18) . . ?
O3 C25 C1 116.71(17) . . ?
C5 C25 C1 121.15(18) . . ?
C6 C26 H16 109.5 . . ?
C6 C26 H14 109.5 . . ?
H16 C26 H14 109.5 . . ?
C6 C26 H15 109.5 . . ?
H16 C26 H15 109.5 . . ?
H14 C26 H15 109.5 . . ?
C6 C27 H18 109.5 . . ?
C6 C27 H17 109.5 . . ?
H18 C27 H17 109.5 . . ?
C6 C27 H19 109.5 . . ?
H18 C27 H19 109.5 . . ?
H17 C27 H19 109.5 . . ?
C29 C28 C33 119.4(2) . . ?
C29 C28 P1 123.03(18) . . ?
C33 C28 P1 117.57(18) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H27 119.9 . . ?
C28 C29 H27 119.9 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H26 120.0 . . ?
C29 C30 H26 120.0 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H25 119.9 . . ?
C32 C31 H25 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H24 119.9 . . ?
C31 C32 H24 119.9 . . ?
C32 C33 C28 119.9(3) . . ?
C32 C33 H23 120.0 . . ?
C28 C33 H23 120.0 . . ?
C35 C34 C39 118.9(2) . . ?
C35 C34 P1 123.21(19) . . ?
C39 C34 P1 117.75(18) . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H32 120.0 . . ?
C36 C35 H32 120.0 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H31 119.8 . . ?
C35 C36 H31 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H30 119.8 . . ?
C38 C37 H30 119.8 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H29 120.0 . . ?
C39 C38 H29 120.0 . . ?
C38 C39 C34 120.4(3) . . ?
C38 C39 H28 119.8 . . ?
C34 C39 H28 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
C34 P1 O1 Mn1 -161.13(17) . . . . ?
C1 P1 O1 Mn1 -37.2(2) . . . . ?
C28 P1 O1 Mn1 80.37(19) . . . . ?
C18 P2 O2 Mn1 73.71(17) . . . . ?
C11 P2 O2 Mn1 -50.39(18) . . . . ?
C12 P2 O2 Mn1 -169.28(14) . . . . ?
O1 P1 C1 C2 156.83(17) . . . . ?
C34 P1 C1 C2 -77.24(19) . . . . ?
C28 P1 C1 C2 35.62(19) . . . . ?
O1 P1 C1 C25 -21.0(2) . . . . ?
C34 P1 C1 C25 104.89(19) . . . . ?
C28 P1 C1 C25 -142.25(19) . . . . ?
C25 C1 C2 C3 -0.2(3) . . . . ?
P1 C1 C2 C3 -178.26(19) . . . . ?
C1 C2 C3 C4 3.7(4) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C3 C4 C5 C25 -2.1(3) . . . . ?
C3 C4 C5 C6 175.2(2) . . . . ?
C25 C5 C6 C7 -7.5(3) . . . . ?
C4 C5 C6 C7 175.32(19) . . . . ?
C25 C5 C6 C26 -127.8(2) . . . . ?
C4 C5 C6 C26 55.0(3) . . . . ?
C25 C5 C6 C27 112.1(2) . . . . ?
C4 C5 C6 C27 -65.1(3) . . . . ?
C5 C6 C7 C24 0.6(3) . . . . ?
C26 C6 C7 C24 121.6(2) . . . . ?
C27 C6 C7 C24 -118.6(2) . . . . ?
C5 C6 C7 C8 -178.79(19) . . . . ?
C26 C6 C7 C8 -57.8(3) . . . . ?
C27 C6 C7 C8 62.0(3) . . . . ?
C24 C7 C8 C9 -2.4(3) . . . . ?
C6 C7 C8 C9 177.1(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C24 0.2(3) . . . . ?
C9 C10 C11 P2 176.79(19) . . . . ?
O2 P2 C11 C24 68.51(19) . . . . ?
C18 P2 C11 C24 -58.29(19) . . . . ?
C12 P2 C11 C24 -171.17(17) . . . . ?
O2 P2 C11 C10 -108.00(18) . . . . ?
C18 P2 C11 C10 125.20(18) . . . . ?
C12 P2 C11 C10 12.3(2) . . . . ?
O2 P2 C12 C13 26.8(2) . . . . ?
C18 P2 C12 C13 149.3(2) . . . . ?
C11 P2 C12 C13 -95.2(2) . . . . ?
O2 P2 C12 C17 -153.1(2) . . . . ?
C18 P2 C12 C17 -30.6(2) . . . . ?
C11 P2 C12 C17 84.9(2) . . . . ?
C17 C12 C13 C14 0.0(4) . . . . ?
P2 C12 C13 C14 -180.0(2) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C13 C12 C17 C16 -0.9(4) . . . . ?
P2 C12 C17 C16 179.1(2) . . . . ?
O2 P2 C18 C23 -139.5(2) . . . . ?
C11 P2 C18 C23 -13.5(2) . . . . ?
C12 P2 C18 C23 100.8(2) . . . . ?
O2 P2 C18 C19 46.4(2) . . . . ?
C11 P2 C18 C19 172.37(19) . . . . ?
C12 P2 C18 C19 -73.3(2) . . . . ?
C23 C18 C19 C20 0.3(4) . . . . ?
P2 C18 C19 C20 174.6(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
P2 C18 C23 C22 -173.7(2) . . . . ?
C21 C22 C23 C18 -0.3(5) . . . . ?
C25 O3 C24 C7 -4.4(3) . . . . ?
C25 O3 C24 C11 175.57(17) . . . . ?
C8 C7 C24 O3 -175.35(19) . . . . ?
C6 C7 C24 O3 5.2(3) . . . . ?
C8 C7 C24 C11 4.7(3) . . . . ?
C6 C7 C24 C11 -174.73(19) . . . . ?
C10 C11 C24 O3 176.37(18) . . . . ?
P2 C11 C24 O3 -0.2(3) . . . . ?
C10 C11 C24 C7 -3.7(3) . . . . ?
P2 C11 C24 C7 179.75(16) . . . . ?
C24 O3 C25 C5 -2.8(3) . . . . ?
C24 O3 C25 C1 177.79(17) . . . . ?
C4 C5 C25 O3 -173.73(19) . . . . ?
C6 C5 C25 O3 9.0(3) . . . . ?
C4 C5 C25 C1 5.7(3) . . . . ?
C6 C5 C25 C1 -171.56(19) . . . . ?
C2 C1 C25 O3 174.87(19) . . . . ?
P1 C1 C25 O3 -7.3(3) . . . . ?
C2 C1 C25 C5 -4.6(3) . . . . ?
P1 C1 C25 C5 173.24(16) . . . . ?
O1 P1 C28 C29 129.1(2) . . . . ?
C34 P1 C28 C29 7.4(2) . . . . ?
C1 P1 C28 C29 -106.4(2) . . . . ?
O1 P1 C28 C33 -51.7(2) . . . . ?
C34 P1 C28 C33 -173.33(19) . . . . ?
C1 P1 C28 C33 72.8(2) . . . . ?
C33 C28 C29 C30 -0.7(4) . . . . ?
P1 C28 C29 C30 178.5(2) . . . . ?
C28 C29 C30 C31 0.8(4) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C33 -0.1(5) . . . . ?
C31 C32 C33 C28 0.2(5) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
P1 C28 C33 C32 -179.1(2) . . . . ?
O1 P1 C34 C35 132.0(2) . . . . ?
C1 P1 C34 C35 4.0(2) . . . . ?
C28 P1 C34 C35 -107.1(2) . . . . ?
O1 P1 C34 C39 -52.2(2) . . . . ?
C1 P1 C34 C39 179.71(18) . . . . ?
C28 P1 C34 C39 68.6(2) . . . . ?
C39 C34 C35 C36 0.9(4) . . . . ?
P1 C34 C35 C36 176.6(2) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C34 0.2(4) . . . . ?
C35 C34 C39 C38 -0.9(4) . . . . ?
P1 C34 C39 C38 -176.9(2) . . . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_7_ib48
_database_code_depnum_ccdc_archive 'CCDC 1984722'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) iodide with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(di-tert-butylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H98 I4 Mn O6 P4'
_chemical_formula_sum            'C62 H98 I4 Mn O6 P4'
_chemical_formula_weight         1625.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1784(6)
_cell_length_b                   14.0345(5)
_cell_length_c                   22.2697(10)
_cell_angle_alpha                74.761(2)
_cell_angle_beta                 79.927(2)
_cell_angle_gamma                75.404(2)
_cell_volume                     3529.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             1630
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.071
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55601
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         30.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18334
_reflns_number_gt                10240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+6.5268P] 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         18334
_refine_ls_number_parameters     728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001

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
I1 I 0.48534(4) 0.54439(3) 0.35676(2) 0.06171(12) Uani 1 1 d . . . . .
I2 I 0.14406(3) 0.51923(3) 0.30597(2) 0.06177(12) Uani 1 1 d . . . . .
I3 I 0.46265(4) 0.46814(3) 0.17796(2) 0.07358(14) Uani 1 1 d . . . . .
I4 I 0.29771(4) 0.77160(3) 0.21020(2) 0.07421(14) Uani 1 1 d . . . . .
Mn1 Mn 0.35026(7) 0.57325(5) 0.26498(3) 0.04494(19) Uani 1 1 d . . . . .
P1 P -0.16950(10) 0.79909(8) 1.13045(5) 0.0331(3) Uani 1 1 d . . . . .
P2 P -0.35081(9) 0.80061(8) 0.95404(5) 0.0295(2) Uani 1 1 d . . . . .
P3 P 0.23218(10) 0.85667(8) 0.63002(5) 0.0318(3) Uani 1 1 d . . . . .
P4 P 0.19761(9) 1.20681(8) 0.52886(5) 0.0283(2) Uani 1 1 d . . . . .
O6 O -0.1171(2) 0.7397(2) 1.00246(12) 0.0325(7) Uani 1 1 d . . . . .
O1 O -0.2457(3) 0.8611(2) 1.08019(13) 0.0371(7) Uani 1 1 d . . . . .
O2 O -0.3558(3) 0.8093(2) 1.02032(13) 0.0365(7) Uani 1 1 d . . . . .
H1P H -0.303(4) 0.825(3) 1.043(2) 0.044 Uiso 1 1 d . U . . .
O3 O 0.2487(3) 0.9961(2) 0.50008(12) 0.0328(7) Uani 1 1 d . . . . .
O4 O 0.2320(3) 1.1177(2) 0.58328(13) 0.0387(7) Uani 1 1 d . . . . .
H2P H 0.190(4) 1.032(4) 0.605(2) 0.046 Uiso 1 1 d . U . . .
O5 O 0.1644(3) 0.9642(2) 0.62529(13) 0.0406(8) Uani 1 1 d . . . . .
C1 C 0.0780(4) 0.6512(3) 1.0138(2) 0.0330(10) Uani 1 1 d . . . . .
C2 C 0.1649(4) 0.6144(4) 1.0520(2) 0.0464(12) Uani 1 1 d . . . . .
H1 H 0.2350 0.5791 1.0367 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1506(5) 0.6283(4) 1.1120(2) 0.0545(14) Uani 1 1 d . . . . .
H21 H 0.2101 0.6027 1.1369 0.065 Uiso 1 1 calc R U . . .
C4 C 0.0476(4) 0.6803(4) 1.1344(2) 0.0506(13) Uani 1 1 d . . . . .
H20 H 0.0379 0.6895 1.1750 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0439(4) 0.7201(3) 1.09855(19) 0.0340(10) Uani 1 1 d . . . . .
C6 C -0.2480(4) 0.7167(4) 1.1916(2) 0.0457(12) Uani 1 1 d . . . . .
C7 C -0.1737(5) 0.6417(4) 1.2395(3) 0.0659(16) Uani 1 1 d . . . . .
H2 H -0.2203 0.6027 1.2707 0.099 Uiso 1 1 calc R U . . .
H4 H -0.1389 0.6779 1.2592 0.099 Uiso 1 1 calc R U . . .
H3 H -0.1154 0.5972 1.2187 0.099 Uiso 1 1 calc R U . . .
C8 C -0.3497(5) 0.7809(4) 1.2258(3) 0.0641(16) Uani 1 1 d . . . . .
H6 H -0.3934 0.8310 1.1955 0.096 Uiso 1 1 calc R U . . .
H5 H -0.3214 0.8137 1.2508 0.096 Uiso 1 1 calc R U . . .
H7 H -0.3974 0.7378 1.2524 0.096 Uiso 1 1 calc R U . . .
C9 C -0.2952(6) 0.6570(5) 1.1570(3) 0.0729(18) Uani 1 1 d . . . . .
H9 H -0.2340 0.6245 1.1308 0.109 Uiso 1 1 calc R U . . .
H10 H -0.3514 0.7025 1.1316 0.109 Uiso 1 1 calc R U . . .
H8 H -0.3297 0.6069 1.1869 0.109 Uiso 1 1 calc R U . . .
C10 C -0.1227(4) 0.8975(4) 1.1558(2) 0.0498(13) Uani 1 1 d . . . . .
C11 C -0.0805(6) 0.8644(5) 1.2208(3) 0.083(2) Uani 1 1 d . . . . .
H11 H -0.0155 0.8089 1.2212 0.125 Uiso 1 1 calc R U . . .
H13 H -0.1404 0.8436 1.2519 0.125 Uiso 1 1 calc R U . . .
H12 H -0.0592 0.9200 1.2299 0.125 Uiso 1 1 calc R U . . .
C12 C -0.2260(5) 0.9880(4) 1.1554(3) 0.0651(16) Uani 1 1 d . . . . .
H15 H -0.2047 1.0412 1.1673 0.098 Uiso 1 1 calc R U . . .
H14 H -0.2881 0.9668 1.1844 0.098 Uiso 1 1 calc R U . . .
H16 H -0.2493 1.0124 1.1140 0.098 Uiso 1 1 calc R U . . .
C13 C -0.0285(5) 0.9329(5) 1.1056(3) 0.079(2) Uani 1 1 d . . . . .
H18 H -0.0158 0.9945 1.1113 0.118 Uiso 1 1 calc R U . . .
H19 H -0.0517 0.9444 1.0647 0.118 Uiso 1 1 calc R U . . .
H17 H 0.0408 0.8818 1.1093 0.118 Uiso 1 1 calc R U . . .
C14 C -0.0261(4) 0.7020(3) 1.03807(19) 0.0301(9) Uani 1 1 d . . . . .
C15 C 0.0969(4) 0.6463(3) 0.9454(2) 0.0394(11) Uani 1 1 d . . . . .
C16 C 0.1911(5) 0.5551(5) 0.9336(3) 0.0721(19) Uani 1 1 d . . . . .
H23 H 0.2598 0.5572 0.9483 0.108 Uiso 1 1 calc R U . . .
H24 H 0.2052 0.5575 0.8895 0.108 Uiso 1 1 calc R U . . .
H22 H 0.1672 0.4937 0.9555 0.108 Uiso 1 1 calc R U . . .
C17 C 0.1336(5) 0.7444(5) 0.9074(3) 0.0680(17) Uani 1 1 d . . . . .
H25 H 0.0741 0.8017 0.9138 0.102 Uiso 1 1 calc R U . . .
H26 H 0.1472 0.7439 0.8637 0.102 Uiso 1 1 calc R U . . .
H27 H 0.2023 0.7487 0.9211 0.102 Uiso 1 1 calc R U . . .
C18 C -0.0158(4) 0.6466(3) 0.92519(19) 0.0336(10) Uani 1 1 d . . . . .
C19 C -0.0228(4) 0.6050(3) 0.8762(2) 0.0427(11) Uani 1 1 d . . . . .
H48 H 0.0434 0.5684 0.8581 0.051 Uiso 1 1 calc R U . . .
C20 C -0.1244(4) 0.6164(4) 0.8539(2) 0.0469(12) Uani 1 1 d . . . . .
H28 H -0.1268 0.5867 0.8216 0.056 Uiso 1 1 calc R U . . .
C21 C -0.2227(4) 0.6719(3) 0.8795(2) 0.0426(11) Uani 1 1 d . . . . .
H29 H -0.2910 0.6808 0.8633 0.051 Uiso 1 1 calc R U . . .
C22 C -0.2222(4) 0.7152(3) 0.92934(19) 0.0312(9) Uani 1 1 d . . . . .
C23 C -0.4790(4) 0.7518(4) 0.9538(2) 0.0432(12) Uani 1 1 d . . . . .
C24 C -0.5758(4) 0.8023(5) 0.9978(3) 0.0640(16) Uani 1 1 d . . . . .
H32 H -0.6415 0.7738 1.0025 0.096 Uiso 1 1 calc R U . . .
H31 H -0.5956 0.8738 0.9802 0.096 Uiso 1 1 calc R U . . .
H30 H -0.5502 0.7908 1.0380 0.096 Uiso 1 1 calc R U . . .
C25 C -0.4506(5) 0.6370(4) 0.9833(3) 0.0608(15) Uani 1 1 d . . . . .
H35 H -0.4161 0.6252 1.0210 0.091 Uiso 1 1 calc R U . . .
H33 H -0.3984 0.6027 0.9542 0.091 Uiso 1 1 calc R U . . .
H34 H -0.5195 0.6118 0.9932 0.091 Uiso 1 1 calc R U . . .
C26 C -0.5215(5) 0.7726(4) 0.8895(3) 0.0598(15) Uani 1 1 d . . . . .
H38 H -0.4605 0.7460 0.8607 0.090 Uiso 1 1 calc R U . . .
H37 H -0.5462 0.8442 0.8740 0.090 Uiso 1 1 calc R U . . .
H36 H -0.5842 0.7405 0.8937 0.090 Uiso 1 1 calc R U . . .
C27 C -0.3435(4) 0.9237(3) 0.8999(2) 0.0384(11) Uani 1 1 d . . . . .
C28 C -0.2456(5) 0.9578(4) 0.9175(3) 0.0626(16) Uani 1 1 d . . . . .
H39 H -0.2372 1.0217 0.8903 0.094 Uiso 1 1 calc R U . . .
H40 H -0.1758 0.9084 0.9132 0.094 Uiso 1 1 calc R U . . .
H41 H -0.2624 0.9646 0.9601 0.094 Uiso 1 1 calc R U . . .
C29 C -0.3172(6) 0.9182(4) 0.8305(2) 0.0650(16) Uani 1 1 d . . . . .
H42 H -0.3772 0.8961 0.8189 0.097 Uiso 1 1 calc R U . . .
H44 H -0.2460 0.8711 0.8246 0.097 Uiso 1 1 calc R U . . .
H43 H -0.3118 0.9839 0.8049 0.097 Uiso 1 1 calc R U . . .
C30 C -0.4535(5) 1.0024(4) 0.9078(2) 0.0544(14) Uani 1 1 d . . . . .
H46 H -0.4762 1.0004 0.9515 0.082 Uiso 1 1 calc R U . . .
H45 H -0.5126 0.9880 0.8904 0.082 Uiso 1 1 calc R U . . .
H47 H -0.4410 1.0684 0.8864 0.082 Uiso 1 1 calc R U . . .
C31 C -0.1171(4) 0.6989(3) 0.95227(18) 0.0279(9) Uani 1 1 d . . . . .
C32 C 0.4431(5) 0.7329(4) 0.6633(3) 0.0632(16) Uani 1 1 d . . . . .
H79 H 0.4466 0.7105 0.6257 0.095 Uiso 1 1 calc R U . . .
H78 H 0.4079 0.6894 0.6980 0.095 Uiso 1 1 calc R U . . .
H49 H 0.5190 0.7308 0.6709 0.095 Uiso 1 1 calc R U . . .
C33 C 0.3724(4) 0.8416(4) 0.6559(2) 0.0430(11) Uani 1 1 d . . . . .
C34 C 0.2638(4) 0.8241(3) 0.55430(19) 0.0315(9) Uani 1 1 d . . . . .
C35 C 0.2692(3) 0.8962(3) 0.49657(19) 0.0291(9) Uani 1 1 d . . . . .
C36 C 0.2566(3) 1.0710(3) 0.44615(18) 0.0271(9) Uani 1 1 d . . . . .
C37 C 0.2383(3) 1.1706(3) 0.45422(18) 0.0289(9) Uani 1 1 d . . . . .
C38 C 0.0412(4) 1.2470(4) 0.5361(2) 0.0449(12) Uani 1 1 d . . . . .
C39 C -0.0028(5) 1.2599(6) 0.6032(3) 0.093(3) Uani 1 1 d . . . . .
H92 H -0.0848 1.2741 0.6086 0.140 Uiso 1 1 calc R U . . .
H50 H 0.0229 1.3149 0.6102 0.140 Uiso 1 1 calc R U . . .
H91 H 0.0259 1.1988 0.6326 0.140 Uiso 1 1 calc R U . . .
C40 C -0.0019(4) 1.1607(4) 0.5248(2) 0.0496(13) Uani 1 1 d . . . . .
H52 H -0.0839 1.1755 0.5310 0.074 Uiso 1 1 calc R U . . .
H51 H 0.0271 1.0988 0.5536 0.074 Uiso 1 1 calc R U . . .
H96 H 0.0240 1.1535 0.4826 0.074 Uiso 1 1 calc R U . . .
C41 C 0.2781(4) 1.3001(3) 0.5339(2) 0.0403(11) Uani 1 1 d . . . . .
C42 C 0.2413(6) 1.4088(4) 0.4973(3) 0.085(2) Uani 1 1 d . . . . .
H53 H 0.2912 1.4486 0.5023 0.128 Uiso 1 1 calc R U . . .
H55 H 0.1643 1.4364 0.5128 0.128 Uiso 1 1 calc R U . . .
H54 H 0.2451 1.4100 0.4537 0.128 Uiso 1 1 calc R U . . .
C43 C 0.2683(6) 1.3005(5) 0.6035(3) 0.083(2) Uani 1 1 d . . . . .
H58 H 0.2849 1.2322 0.6278 0.125 Uiso 1 1 calc R U . . .
H56 H 0.1921 1.3333 0.6169 0.125 Uiso 1 1 calc R U . . .
H57 H 0.3217 1.3364 0.6093 0.125 Uiso 1 1 calc R U . . .
C44 C 0.4025(5) 1.2596(5) 0.5122(3) 0.081(2) Uani 1 1 d . . . . .
H59 H 0.4496 1.2966 0.5231 0.122 Uiso 1 1 calc R U . . .
H61 H 0.4124 1.2672 0.4676 0.122 Uiso 1 1 calc R U . . .
H60 H 0.4242 1.1892 0.5323 0.122 Uiso 1 1 calc R U . . .
C45 C 0.2420(4) 1.2487(3) 0.4002(2) 0.0380(11) Uani 1 1 d . . . . .
H90 H 0.2298 1.3150 0.4042 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2632(4) 1.2292(3) 0.3414(2) 0.0422(11) Uani 1 1 d . . . . .
H62 H 0.2651 1.2819 0.3060 0.051 Uiso 1 1 calc R U . . .
C47 C 0.2816(4) 1.1316(3) 0.3353(2) 0.0388(11) Uani 1 1 d . . . . .
H89 H 0.2957 1.1194 0.2953 0.047 Uiso 1 1 calc R U . . .
C48 C 0.2798(4) 1.0499(3) 0.38693(19) 0.0313(9) Uani 1 1 d . . . . .
C49 C 0.2984(4) 0.9443(3) 0.37691(19) 0.0323(10) Uani 1 1 d . . . . .
C50 C 0.2019(4) 0.9400(4) 0.3416(2) 0.0470(12) Uani 1 1 d . . . . .
H63 H 0.1293 0.9590 0.3652 0.071 Uiso 1 1 calc R U . . .
H65 H 0.2115 0.8724 0.3365 0.071 Uiso 1 1 calc R U . . .
H64 H 0.2051 0.9858 0.3012 0.071 Uiso 1 1 calc R U . . .
C51 C 0.4142(4) 0.9172(4) 0.3379(2) 0.0456(12) Uani 1 1 d . . . . .
H68 H 0.4175 0.9672 0.2992 0.068 Uiso 1 1 calc R U . . .
H67 H 0.4227 0.8521 0.3292 0.068 Uiso 1 1 calc R U . . .
H66 H 0.4746 0.9154 0.3610 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2957(3) 0.8674(3) 0.43956(19) 0.0286(9) Uani 1 1 d . . . . .
C53 C 0.1366(4) 0.7786(4) 0.6837(2) 0.0435(11) Uani 1 1 d . . . . .
C54 C 0.0431(5) 0.7757(5) 0.6466(3) 0.0682(17) Uani 1 1 d . . . . .
H69 H 0.0750 0.7333 0.6176 0.102 Uiso 1 1 calc R U . . .
H70 H 0.0123 0.8429 0.6241 0.102 Uiso 1 1 calc R U . . .
H71 H -0.0167 0.7490 0.6751 0.102 Uiso 1 1 calc R U . . .
C55 C 0.0764(5) 0.8380(4) 0.7344(2) 0.0603(15) Uani 1 1 d . . . . .
H73 H 0.0229 0.8022 0.7623 0.090 Uiso 1 1 calc R U . . .
H72 H 0.0366 0.9040 0.7146 0.090 Uiso 1 1 calc R U . . .
H74 H 0.1324 0.8445 0.7577 0.090 Uiso 1 1 calc R U . . .
C56 C 0.1922(6) 0.6711(4) 0.7167(3) 0.0719(18) Uani 1 1 d . . . . .
H76 H 0.1341 0.6375 0.7415 0.108 Uiso 1 1 calc R U . . .
H75 H 0.2446 0.6743 0.7433 0.108 Uiso 1 1 calc R U . . .
H77 H 0.2327 0.6342 0.6859 0.108 Uiso 1 1 calc R U . . .
C57 C 0.3561(6) 0.8754(6) 0.7179(3) 0.085(2) Uani 1 1 d . . . . .
H82 H 0.3210 0.8289 0.7507 0.128 Uiso 1 1 calc R U . . .
H81 H 0.3079 0.9420 0.7134 0.128 Uiso 1 1 calc R U . . .
H80 H 0.4290 0.8763 0.7282 0.128 Uiso 1 1 calc R U . . .
C58 C 0.4356(4) 0.9124(4) 0.6046(3) 0.0506(13) Uani 1 1 d . . . . .
H85 H 0.5105 0.9061 0.6153 0.076 Uiso 1 1 calc R U . . .
H84 H 0.3937 0.9810 0.6013 0.076 Uiso 1 1 calc R U . . .
H83 H 0.4420 0.8942 0.5653 0.076 Uiso 1 1 calc R U . . .
C59 C 0.2899(4) 0.7222(3) 0.5525(2) 0.0378(11) Uani 1 1 d . . . . .
H88 H 0.2889 0.6734 0.5900 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3170(4) 0.6921(3) 0.4969(2) 0.0367(10) Uani 1 1 d . . . . .
H87 H 0.3340 0.6237 0.4967 0.044 Uiso 1 1 calc R U . . .
C61 C 0.3190(4) 0.7642(3) 0.4411(2) 0.0367(11) Uani 1 1 d . . . . .
H86 H 0.3363 0.7434 0.4035 0.044 Uiso 1 1 calc R U . . .
C62 C -0.0004(5) 1.3443(4) 0.4874(3) 0.077(2) Uani 1 1 d . . . . .
H93 H 0.0375 1.3379 0.4466 0.116 Uiso 1 1 calc R U . . .
H95 H 0.0166 1.4008 0.4978 0.116 Uiso 1 1 calc R U . . .
H94 H -0.0814 1.3550 0.4873 0.116 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
I1 Mn1 2.7300(8) . ?
I2 Mn1 2.7401(9) . ?
I3 Mn1 2.7134(8) . ?
I4 Mn1 2.6902(8) . ?
P1 O1 1.522(3) . ?
P1 C5 1.804(4) . ?
P1 C6 1.838(5) . ?
P1 C10 1.863(5) . ?
P2 O2 1.502(3) . ?
P2 C22 1.815(4) . ?
P2 C27 1.841(4) . ?
P2 C23 1.858(5) . ?
P3 O5 1.513(3) . ?
P3 C34 1.814(4) . ?
P3 C33 1.842(5) . ?
P3 C53 1.858(5) . ?
P4 O4 1.525(3) . ?
P4 C37 1.816(4) . ?
P4 C38 1.836(5) . ?
P4 C41 1.857(4) . ?
O6 C31 1.384(4) . ?
O6 C14 1.388(5) . ?
O2 H1P 0.97(5) . ?
O3 C36 1.380(5) . ?
O3 C35 1.382(4) . ?
O4 H2P 1.36(5) . ?
O5 H2P 1.04(5) . ?
C1 C2 1.386(6) . ?
C1 C14 1.384(6) . ?
C1 C15 1.517(6) . ?
C2 C3 1.375(7) . ?
C2 H1 0.9300 . ?
C3 C4 1.367(7) . ?
C3 H21 0.9300 . ?
C4 C5 1.397(6) . ?
C4 H20 0.9300 . ?
C5 C14 1.405(6) . ?
C6 C7 1.526(7) . ?
C6 C9 1.538(7) . ?
C6 C8 1.547(7) . ?
C7 H2 0.9600 . ?
C7 H4 0.9600 . ?
C7 H3 0.9600 . ?
C8 H6 0.9600 . ?
C8 H5 0.9600 . ?
C8 H7 0.9600 . ?
C9 H9 0.9600 . ?
C9 H10 0.9600 . ?
C9 H8 0.9600 . ?
C10 C11 1.538(7) . ?
C10 C13 1.536(8) . ?
C10 C12 1.545(7) . ?
C11 H11 0.9600 . ?
C11 H13 0.9600 . ?
C11 H12 0.9600 . ?
C12 H15 0.9600 . ?
C12 H14 0.9600 . ?
C12 H16 0.9600 . ?
C13 H18 0.9600 . ?
C13 H19 0.9600 . ?
C13 H17 0.9600 . ?
C15 C18 1.515(6) . ?
C15 C16 1.535(6) . ?
C15 C17 1.542(7) . ?
C16 H23 0.9600 . ?
C16 H24 0.9600 . ?
C16 H22 0.9600 . ?
C17 H25 0.9600 . ?
C17 H26 0.9600 . ?
C17 H27 0.9600 . ?
C18 C19 1.389(6) . ?
C18 C31 1.393(6) . ?
C19 C20 1.370(7) . ?
C19 H48 0.9300 . ?
C20 C21 1.374(6) . ?
C20 H28 0.9300 . ?
C21 C22 1.401(6) . ?
C21 H29 0.9300 . ?
C22 C31 1.403(6) . ?
C23 C26 1.538(7) . ?
C23 C25 1.546(7) . ?
C23 C24 1.547(7) . ?
C24 H32 0.9600 . ?
C24 H31 0.9600 . ?
C24 H30 0.9600 . ?
C25 H35 0.9600 . ?
C25 H33 0.9600 . ?
C25 H34 0.9600 . ?
C26 H38 0.9600 . ?
C26 H37 0.9600 . ?
C26 H36 0.9600 . ?
C27 C30 1.523(6) . ?
C27 C28 1.535(7) . ?
C27 C29 1.540(6) . ?
C28 H39 0.9600 . ?
C28 H40 0.9600 . ?
C28 H41 0.9600 . ?
C29 H42 0.9600 . ?
C29 H44 0.9600 . ?
C29 H43 0.9600 . ?
C30 H46 0.9600 . ?
C30 H45 0.9600 . ?
C30 H47 0.9600 . ?
C32 C33 1.534(7) . ?
C32 H79 0.9600 . ?
C32 H78 0.9600 . ?
C32 H49 0.9600 . ?
C33 C58 1.537(7) . ?
C33 C57 1.539(7) . ?
C34 C59 1.395(6) . ?
C34 C35 1.415(6) . ?
C35 C52 1.393(5) . ?
C36 C48 1.393(5) . ?
C36 C37 1.412(5) . ?
C37 C45 1.402(6) . ?
C38 C40 1.528(6) . ?
C38 C39 1.537(7) . ?
C38 C62 1.539(7) . ?
C39 H92 0.9600 . ?
C39 H50 0.9600 . ?
C39 H91 0.9600 . ?
C40 H52 0.9600 . ?
C40 H51 0.9600 . ?
C40 H96 0.9600 . ?
C41 C42 1.524(7) . ?
C41 C44 1.519(7) . ?
C41 C43 1.536(7) . ?
C42 H53 0.9600 . ?
C42 H55 0.9600 . ?
C42 H54 0.9600 . ?
C43 H58 0.9600 . ?
C43 H56 0.9600 . ?
C43 H57 0.9600 . ?
C44 H59 0.9600 . ?
C44 H61 0.9600 . ?
C44 H60 0.9600 . ?
C45 C46 1.374(6) . ?
C45 H90 0.9300 . ?
C46 C47 1.370(6) . ?
C46 H62 0.9300 . ?
C47 C48 1.396(6) . ?
C47 H89 0.9300 . ?
C48 C49 1.512(6) . ?
C49 C52 1.524(6) . ?
C49 C51 1.536(6) . ?
C49 C50 1.545(6) . ?
C50 H63 0.9600 . ?
C50 H65 0.9600 . ?
C50 H64 0.9600 . ?
C51 H68 0.9600 . ?
C51 H67 0.9600 . ?
C51 H66 0.9600 . ?
C52 C61 1.396(6) . ?
C53 C54 1.533(7) . ?
C53 C56 1.533(7) . ?
C53 C55 1.551(7) . ?
C54 H69 0.9600 . ?
C54 H70 0.9600 . ?
C54 H71 0.9600 . ?
C55 H73 0.9600 . ?
C55 H72 0.9600 . ?
C55 H74 0.9600 . ?
C56 H76 0.9600 . ?
C56 H75 0.9600 . ?
C56 H77 0.9600 . ?
C57 H82 0.9600 . ?
C57 H81 0.9600 . ?
C57 H80 0.9600 . ?
C58 H85 0.9600 . ?
C58 H84 0.9600 . ?
C58 H83 0.9600 . ?
C59 C60 1.373(6) . ?
C59 H88 0.9300 . ?
C60 C61 1.382(6) . ?
C60 H87 0.9300 . ?
C61 H86 0.9300 . ?
C62 H93 0.9600 . ?
C62 H95 0.9600 . ?
C62 H94 0.9600 . ?

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
I4 Mn1 I3 109.53(3) . . ?
I4 Mn1 I1 109.15(3) . . ?
I3 Mn1 I1 109.87(3) . . ?
I4 Mn1 I2 105.03(3) . . ?
I3 Mn1 I2 108.13(3) . . ?
I1 Mn1 I2 114.96(3) . . ?
O1 P1 C5 111.70(18) . . ?
O1 P1 C6 110.2(2) . . ?
C5 P1 C6 108.0(2) . . ?
O1 P1 C10 103.0(2) . . ?
C5 P1 C10 107.8(2) . . ?
C6 P1 C10 116.1(2) . . ?
O2 P2 C22 112.87(18) . . ?
O2 P2 C27 109.68(19) . . ?
C22 P2 C27 104.2(2) . . ?
O2 P2 C23 104.6(2) . . ?
C22 P2 C23 110.3(2) . . ?
C27 P2 C23 115.4(2) . . ?
O5 P3 C34 111.56(18) . . ?
O5 P3 C33 110.5(2) . . ?
C34 P3 C33 105.2(2) . . ?
O5 P3 C53 104.0(2) . . ?
C34 P3 C53 110.3(2) . . ?
C33 P3 C53 115.4(2) . . ?
O4 P4 C37 111.47(17) . . ?
O4 P4 C38 109.0(2) . . ?
C37 P4 C38 105.4(2) . . ?
O4 P4 C41 103.62(19) . . ?
C37 P4 C41 110.7(2) . . ?
C38 P4 C41 116.8(2) . . ?
C31 O6 C14 118.7(3) . . ?
P2 O2 H1P 133(3) . . ?
C36 O3 C35 120.1(3) . . ?
P4 O4 H2P 128.4(19) . . ?
P3 O5 H2P 129(3) . . ?
C2 C1 C14 117.9(4) . . ?
C2 C1 C15 122.2(4) . . ?
C14 C1 C15 119.6(4) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H1 119.0 . . ?
C1 C2 H1 119.0 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H21 120.6 . . ?
C2 C3 H21 120.6 . . ?
C3 C4 C5 122.4(4) . . ?
C3 C4 H20 118.8 . . ?
C5 C4 H20 118.8 . . ?
C14 C5 C4 116.7(4) . . ?
C14 C5 P1 125.2(3) . . ?
C4 C5 P1 117.8(3) . . ?
C7 C6 C9 108.6(5) . . ?
C7 C6 C8 109.6(4) . . ?
C9 C6 C8 108.6(5) . . ?
C7 C6 P1 113.8(4) . . ?
C9 C6 P1 105.6(3) . . ?
C8 C6 P1 110.4(4) . . ?
C6 C7 H2 109.5 . . ?
C6 C7 H4 109.5 . . ?
H2 C7 H4 109.5 . . ?
C6 C7 H3 109.5 . . ?
H2 C7 H3 109.5 . . ?
H4 C7 H3 109.5 . . ?
C6 C8 H6 109.5 . . ?
C6 C8 H5 109.5 . . ?
H6 C8 H5 109.5 . . ?
C6 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
H5 C8 H7 109.5 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C6 C9 H8 109.5 . . ?
H9 C9 H8 109.5 . . ?
H10 C9 H8 109.5 . . ?
C11 C10 C13 110.2(5) . . ?
C11 C10 C12 109.0(4) . . ?
C13 C10 C12 107.7(5) . . ?
C11 C10 P1 115.5(4) . . ?
C13 C10 P1 107.3(4) . . ?
C12 C10 P1 106.9(3) . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
C10 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
H13 C11 H12 109.5 . . ?
C10 C12 H15 109.5 . . ?
C10 C12 H14 109.5 . . ?
H15 C12 H14 109.5 . . ?
C10 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
C10 C13 H18 109.5 . . ?
C10 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C10 C13 H17 109.5 . . ?
H18 C13 H17 109.5 . . ?
H19 C13 H17 109.5 . . ?
O6 C14 C1 120.8(4) . . ?
O6 C14 C5 117.2(4) . . ?
C1 C14 C5 122.0(4) . . ?
C1 C15 C18 109.0(4) . . ?
C1 C15 C16 111.7(4) . . ?
C18 C15 C16 112.6(4) . . ?
C1 C15 C17 106.9(4) . . ?
C18 C15 C17 107.3(4) . . ?
C16 C15 C17 109.1(5) . . ?
C15 C16 H23 109.5 . . ?
C15 C16 H24 109.5 . . ?
H23 C16 H24 109.5 . . ?
C15 C16 H22 109.5 . . ?
H23 C16 H22 109.5 . . ?
H24 C16 H22 109.5 . . ?
C15 C17 H25 109.5 . . ?
C15 C17 H26 109.5 . . ?
H25 C17 H26 109.5 . . ?
C15 C17 H27 109.5 . . ?
H25 C17 H27 109.5 . . ?
H26 C17 H27 109.5 . . ?
C19 C18 C31 117.4(4) . . ?
C19 C18 C15 122.9(4) . . ?
C31 C18 C15 119.4(4) . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H48 119.0 . . ?
C18 C19 H48 119.0 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H28 120.1 . . ?
C19 C20 H28 120.1 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H29 119.3 . . ?
C22 C21 H29 119.3 . . ?
C21 C22 C31 117.1(4) . . ?
C21 C22 P2 118.8(3) . . ?
C31 C22 P2 123.6(3) . . ?
C26 C23 C25 110.8(4) . . ?
C26 C23 C24 108.4(4) . . ?
C25 C23 C24 107.9(5) . . ?
C26 C23 P2 115.7(4) . . ?
C25 C23 P2 106.9(3) . . ?
C24 C23 P2 106.7(3) . . ?
C23 C24 H32 109.5 . . ?
C23 C24 H31 109.5 . . ?
H32 C24 H31 109.5 . . ?
C23 C24 H30 109.5 . . ?
H32 C24 H30 109.5 . . ?
H31 C24 H30 109.5 . . ?
C23 C25 H35 109.5 . . ?
C23 C25 H33 109.5 . . ?
H35 C25 H33 109.5 . . ?
C23 C25 H34 109.5 . . ?
H35 C25 H34 109.5 . . ?
H33 C25 H34 109.5 . . ?
C23 C26 H38 109.5 . . ?
C23 C26 H37 109.5 . . ?
H38 C26 H37 109.5 . . ?
C23 C26 H36 109.5 . . ?
H38 C26 H36 109.5 . . ?
H37 C26 H36 109.5 . . ?
C30 C27 C28 108.6(4) . . ?
C30 C27 C29 108.7(4) . . ?
C28 C27 C29 108.5(4) . . ?
C30 C27 P2 111.6(3) . . ?
C28 C27 P2 105.8(3) . . ?
C29 C27 P2 113.4(3) . . ?
C27 C28 H39 109.5 . . ?
C27 C28 H40 109.5 . . ?
H39 C28 H40 109.5 . . ?
C27 C28 H41 109.5 . . ?
H39 C28 H41 109.5 . . ?
H40 C28 H41 109.5 . . ?
C27 C29 H42 109.5 . . ?
C27 C29 H44 109.5 . . ?
H42 C29 H44 109.5 . . ?
C27 C29 H43 109.5 . . ?
H42 C29 H43 109.5 . . ?
H44 C29 H43 109.5 . . ?
C27 C30 H46 109.5 . . ?
C27 C30 H45 109.5 . . ?
H46 C30 H45 109.5 . . ?
C27 C30 H47 109.5 . . ?
H46 C30 H47 109.5 . . ?
H45 C30 H47 109.5 . . ?
O6 C31 C18 120.6(4) . . ?
O6 C31 C22 117.1(3) . . ?
C18 C31 C22 122.3(4) . . ?
C33 C32 H79 109.5 . . ?
C33 C32 H78 109.5 . . ?
H79 C32 H78 109.5 . . ?
C33 C32 H49 109.5 . . ?
H79 C32 H49 109.5 . . ?
H78 C32 H49 109.5 . . ?
C32 C33 C58 109.1(4) . . ?
C32 C33 C57 110.3(5) . . ?
C58 C33 C57 109.1(5) . . ?
C32 C33 P3 112.5(3) . . ?
C58 C33 P3 106.0(3) . . ?
C57 C33 P3 109.8(4) . . ?
C59 C34 C35 117.7(4) . . ?
C59 C34 P3 118.6(3) . . ?
C35 C34 P3 123.6(3) . . ?
O3 C35 C52 122.1(4) . . ?
O3 C35 C34 116.3(3) . . ?
C52 C35 C34 121.6(4) . . ?
O3 C36 C48 121.9(3) . . ?
O3 C36 C37 116.3(3) . . ?
C48 C36 C37 121.8(4) . . ?
C45 C37 C36 117.6(4) . . ?
C45 C37 P4 117.1(3) . . ?
C36 C37 P4 125.0(3) . . ?
C40 C38 C39 109.3(5) . . ?
C40 C38 C62 108.9(4) . . ?
C39 C38 C62 111.2(5) . . ?
C40 C38 P4 105.8(3) . . ?
C39 C38 P4 109.0(4) . . ?
C62 C38 P4 112.4(4) . . ?
C38 C39 H92 109.5 . . ?
C38 C39 H50 109.5 . . ?
H92 C39 H50 109.5 . . ?
C38 C39 H91 109.5 . . ?
H92 C39 H91 109.5 . . ?
H50 C39 H91 109.5 . . ?
C38 C40 H52 109.5 . . ?
C38 C40 H51 109.5 . . ?
H52 C40 H51 109.5 . . ?
C38 C40 H96 109.5 . . ?
H52 C40 H96 109.5 . . ?
H51 C40 H96 109.5 . . ?
C42 C41 C44 109.1(5) . . ?
C42 C41 C43 108.2(5) . . ?
C44 C41 C43 108.1(5) . . ?
C42 C41 P4 117.6(4) . . ?
C44 C41 P4 106.7(3) . . ?
C43 C41 P4 106.8(3) . . ?
C41 C42 H53 109.5 . . ?
C41 C42 H55 109.5 . . ?
H53 C42 H55 109.5 . . ?
C41 C42 H54 109.5 . . ?
H53 C42 H54 109.5 . . ?
H55 C42 H54 109.5 . . ?
C41 C43 H58 109.5 . . ?
C41 C43 H56 109.5 . . ?
H58 C43 H56 109.5 . . ?
C41 C43 H57 109.5 . . ?
H58 C43 H57 109.5 . . ?
H56 C43 H57 109.5 . . ?
C41 C44 H59 109.5 . . ?
C41 C44 H61 109.5 . . ?
H59 C44 H61 109.5 . . ?
C41 C44 H60 109.5 . . ?
H59 C44 H60 109.5 . . ?
H61 C44 H60 109.5 . . ?
C46 C45 C37 121.2(4) . . ?
C46 C45 H90 119.4 . . ?
C37 C45 H90 119.4 . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H62 120.2 . . ?
C47 C46 H62 120.2 . . ?
C46 C47 C48 122.4(4) . . ?
C46 C47 H89 118.8 . . ?
C48 C47 H89 118.8 . . ?
C36 C48 C47 117.3(4) . . ?
C36 C48 C49 122.9(4) . . ?
C47 C48 C49 119.8(4) . . ?
C48 C49 C52 110.5(3) . . ?
C48 C49 C51 110.1(4) . . ?
C52 C49 C51 109.3(4) . . ?
C48 C49 C50 109.0(4) . . ?
C52 C49 C50 108.7(4) . . ?
C51 C49 C50 109.2(4) . . ?
C49 C50 H63 109.5 . . ?
C49 C50 H65 109.5 . . ?
H63 C50 H65 109.5 . . ?
C49 C50 H64 109.5 . . ?
H63 C50 H64 109.5 . . ?
H65 C50 H64 109.5 . . ?
C49 C51 H68 109.5 . . ?
C49 C51 H67 109.5 . . ?
H68 C51 H67 109.5 . . ?
C49 C51 H66 109.5 . . ?
H68 C51 H66 109.5 . . ?
H67 C51 H66 109.5 . . ?
C61 C52 C35 117.8(4) . . ?
C61 C52 C49 120.0(4) . . ?
C35 C52 C49 122.2(3) . . ?
C54 C53 C56 110.3(5) . . ?
C54 C53 C55 106.5(4) . . ?
C56 C53 C55 108.4(4) . . ?
C54 C53 P3 107.7(3) . . ?
C56 C53 P3 117.3(4) . . ?
C55 C53 P3 106.2(3) . . ?
C53 C54 H69 109.5 . . ?
C53 C54 H70 109.5 . . ?
H69 C54 H70 109.5 . . ?
C53 C54 H71 109.5 . . ?
H69 C54 H71 109.5 . . ?
H70 C54 H71 109.5 . . ?
C53 C55 H73 109.5 . . ?
C53 C55 H72 109.5 . . ?
H73 C55 H72 109.5 . . ?
C53 C55 H74 109.5 . . ?
H73 C55 H74 109.5 . . ?
H72 C55 H74 109.5 . . ?
C53 C56 H76 109.5 . . ?
C53 C56 H75 109.5 . . ?
H76 C56 H75 109.5 . . ?
C53 C56 H77 109.5 . . ?
H76 C56 H77 109.5 . . ?
H75 C56 H77 109.5 . . ?
C33 C57 H82 109.5 . . ?
C33 C57 H81 109.5 . . ?
H82 C57 H81 109.5 . . ?
C33 C57 H80 109.5 . . ?
H82 C57 H80 109.5 . . ?
H81 C57 H80 109.5 . . ?
C33 C58 H85 109.5 . . ?
C33 C58 H84 109.5 . . ?
H85 C58 H84 109.5 . . ?
C33 C58 H83 109.5 . . ?
H85 C58 H83 109.5 . . ?
H84 C58 H83 109.5 . . ?
C60 C59 C34 121.6(4) . . ?
C60 C59 H88 119.2 . . ?
C34 C59 H88 119.2 . . ?
C59 C60 C61 119.5(4) . . ?
C59 C60 H87 120.3 . . ?
C61 C60 H87 120.3 . . ?
C60 C61 C52 121.8(4) . . ?
C60 C61 H86 119.1 . . ?
C52 C61 H86 119.1 . . ?
C38 C62 H93 109.5 . . ?
C38 C62 H95 109.5 . . ?
H93 C62 H95 109.5 . . ?
C38 C62 H94 109.5 . . ?
H93 C62 H94 109.5 . . ?
H95 C62 H94 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
C14 C1 C2 C3 -1.0(7) . . . . ?
C15 C1 C2 C3 173.2(5) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C3 C4 C5 C14 1.5(7) . . . . ?
C3 C4 C5 P1 -173.2(4) . . . . ?
O1 P1 C5 C14 -11.1(5) . . . . ?
C6 P1 C5 C14 110.2(4) . . . . ?
C10 P1 C5 C14 -123.6(4) . . . . ?
O1 P1 C5 C4 163.1(4) . . . . ?
C6 P1 C5 C4 -75.6(4) . . . . ?
C10 P1 C5 C4 50.6(4) . . . . ?
O1 P1 C6 C7 172.3(3) . . . . ?
C5 P1 C6 C7 50.1(4) . . . . ?
C10 P1 C6 C7 -71.1(4) . . . . ?
O1 P1 C6 C9 53.3(4) . . . . ?
C5 P1 C6 C9 -68.9(4) . . . . ?
C10 P1 C6 C9 169.8(4) . . . . ?
O1 P1 C6 C8 -63.9(4) . . . . ?
C5 P1 C6 C8 173.8(3) . . . . ?
C10 P1 C6 C8 52.6(4) . . . . ?
O1 P1 C10 C11 159.1(4) . . . . ?
C5 P1 C10 C11 -82.7(5) . . . . ?
C6 P1 C10 C11 38.6(5) . . . . ?
O1 P1 C10 C13 -77.7(4) . . . . ?
C5 P1 C10 C13 40.6(4) . . . . ?
C6 P1 C10 C13 161.9(4) . . . . ?
O1 P1 C10 C12 37.6(4) . . . . ?
C5 P1 C10 C12 155.9(4) . . . . ?
C6 P1 C10 C12 -82.8(4) . . . . ?
C31 O6 C14 C1 21.4(5) . . . . ?
C31 O6 C14 C5 -160.3(4) . . . . ?
C2 C1 C14 O6 -179.2(4) . . . . ?
C15 C1 C14 O6 6.4(6) . . . . ?
C2 C1 C14 C5 2.5(6) . . . . ?
C15 C1 C14 C5 -171.8(4) . . . . ?
C4 C5 C14 O6 178.9(4) . . . . ?
P1 C5 C14 O6 -6.8(6) . . . . ?
C4 C5 C14 C1 -2.8(6) . . . . ?
P1 C5 C14 C1 171.5(3) . . . . ?
C2 C1 C15 C18 154.7(4) . . . . ?
C14 C1 C15 C18 -31.2(5) . . . . ?
C2 C1 C15 C16 29.6(6) . . . . ?
C14 C1 C15 C16 -156.3(5) . . . . ?
C2 C1 C15 C17 -89.6(5) . . . . ?
C14 C1 C15 C17 84.5(5) . . . . ?
C1 C15 C18 C19 -154.4(4) . . . . ?
C16 C15 C18 C19 -29.9(6) . . . . ?
C17 C15 C18 C19 90.1(5) . . . . ?
C1 C15 C18 C31 31.9(5) . . . . ?
C16 C15 C18 C31 156.5(4) . . . . ?
C17 C15 C18 C31 -83.5(5) . . . . ?
C31 C18 C19 C20 1.6(7) . . . . ?
C15 C18 C19 C20 -172.2(4) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C19 C20 C21 C22 -1.7(8) . . . . ?
C20 C21 C22 C31 -0.4(7) . . . . ?
C20 C21 C22 P2 172.2(4) . . . . ?
O2 P2 C22 C21 157.6(3) . . . . ?
C27 P2 C22 C21 -83.4(4) . . . . ?
C23 P2 C22 C21 41.0(4) . . . . ?
O2 P2 C22 C31 -30.3(4) . . . . ?
C27 P2 C22 C31 88.7(4) . . . . ?
C23 P2 C22 C31 -146.9(4) . . . . ?
O2 P2 C23 C26 157.8(3) . . . . ?
C22 P2 C23 C26 -80.6(4) . . . . ?
C27 P2 C23 C26 37.2(4) . . . . ?
O2 P2 C23 C25 -78.2(4) . . . . ?
C22 P2 C23 C25 43.4(4) . . . . ?
C27 P2 C23 C25 161.2(3) . . . . ?
O2 P2 C23 C24 37.0(4) . . . . ?
C22 P2 C23 C24 158.7(3) . . . . ?
C27 P2 C23 C24 -83.5(4) . . . . ?
O2 P2 C27 C30 -66.8(4) . . . . ?
C22 P2 C27 C30 172.1(3) . . . . ?
C23 P2 C27 C30 51.0(4) . . . . ?
O2 P2 C27 C28 51.2(4) . . . . ?
C22 P2 C27 C28 -69.9(4) . . . . ?
C23 P2 C27 C28 169.0(3) . . . . ?
O2 P2 C27 C29 170.0(4) . . . . ?
C22 P2 C27 C29 48.9(4) . . . . ?
C23 P2 C27 C29 -72.2(4) . . . . ?
C14 O6 C31 C18 -20.6(5) . . . . ?
C14 O6 C31 C22 161.2(4) . . . . ?
C19 C18 C31 O6 178.1(4) . . . . ?
C15 C18 C31 O6 -7.9(6) . . . . ?
C19 C18 C31 C22 -3.8(6) . . . . ?
C15 C18 C31 C22 170.2(4) . . . . ?
C21 C22 C31 O6 -178.6(4) . . . . ?
P2 C22 C31 O6 9.2(5) . . . . ?
C21 C22 C31 C18 3.3(6) . . . . ?
P2 C22 C31 C18 -168.9(3) . . . . ?
O5 P3 C33 C32 178.3(3) . . . . ?
C34 P3 C33 C32 -61.2(4) . . . . ?
C53 P3 C33 C32 60.7(4) . . . . ?
O5 P3 C33 C58 -62.6(4) . . . . ?
C34 P3 C33 C58 58.0(4) . . . . ?
C53 P3 C33 C58 179.8(3) . . . . ?
O5 P3 C33 C57 55.1(4) . . . . ?
C34 P3 C33 C57 175.7(4) . . . . ?
C53 P3 C33 C57 -62.5(5) . . . . ?
O5 P3 C34 C59 -158.5(3) . . . . ?
C33 P3 C34 C59 81.6(4) . . . . ?
C53 P3 C34 C59 -43.5(4) . . . . ?
O5 P3 C34 C35 24.8(4) . . . . ?
C33 P3 C34 C35 -95.1(4) . . . . ?
C53 P3 C34 C35 139.9(4) . . . . ?
C36 O3 C35 C52 -1.5(6) . . . . ?
C36 O3 C35 C34 177.5(4) . . . . ?
C59 C34 C35 O3 -176.8(4) . . . . ?
P3 C34 C35 O3 -0.1(5) . . . . ?
C59 C34 C35 C52 2.2(6) . . . . ?
P3 C34 C35 C52 178.9(3) . . . . ?
C35 O3 C36 C48 3.1(6) . . . . ?
C35 O3 C36 C37 -177.8(3) . . . . ?
O3 C36 C37 C45 -177.9(4) . . . . ?
C48 C36 C37 C45 1.3(6) . . . . ?
O3 C36 C37 P4 -3.8(5) . . . . ?
C48 C36 C37 P4 175.4(3) . . . . ?
O4 P4 C37 C45 -162.3(3) . . . . ?
C38 P4 C37 C45 79.6(4) . . . . ?
C41 P4 C37 C45 -47.6(4) . . . . ?
O4 P4 C37 C36 23.5(4) . . . . ?
C38 P4 C37 C36 -94.6(4) . . . . ?
C41 P4 C37 C36 138.3(4) . . . . ?
O4 P4 C38 C40 -67.8(4) . . . . ?
C37 P4 C38 C40 51.9(4) . . . . ?
C41 P4 C38 C40 175.3(3) . . . . ?
O4 P4 C38 C39 49.6(4) . . . . ?
C37 P4 C38 C39 169.4(4) . . . . ?
C41 P4 C38 C39 -67.3(5) . . . . ?
O4 P4 C38 C62 173.4(4) . . . . ?
C37 P4 C38 C62 -66.8(4) . . . . ?
C41 P4 C38 C62 56.5(4) . . . . ?
O4 P4 C41 C42 -164.5(4) . . . . ?
C37 P4 C41 C42 75.9(5) . . . . ?
C38 P4 C41 C42 -44.7(5) . . . . ?
O4 P4 C41 C44 72.6(4) . . . . ?
C37 P4 C41 C44 -47.0(4) . . . . ?
C38 P4 C41 C44 -167.5(4) . . . . ?
O4 P4 C41 C43 -42.8(4) . . . . ?
C37 P4 C41 C43 -162.4(4) . . . . ?
C38 P4 C41 C43 77.1(4) . . . . ?
C36 C37 C45 C46 -0.3(7) . . . . ?
P4 C37 C45 C46 -174.9(4) . . . . ?
C37 C45 C46 C47 -0.2(7) . . . . ?
C45 C46 C47 C48 -0.1(7) . . . . ?
O3 C36 C48 C47 177.5(4) . . . . ?
C37 C36 C48 C47 -1.6(6) . . . . ?
O3 C36 C48 C49 -0.2(6) . . . . ?
C37 C36 C48 C49 -179.3(4) . . . . ?
C46 C47 C48 C36 1.0(7) . . . . ?
C46 C47 C48 C49 178.8(4) . . . . ?
C36 C48 C49 C52 -3.7(6) . . . . ?
C47 C48 C49 C52 178.7(4) . . . . ?
C36 C48 C49 C51 -124.5(4) . . . . ?
C47 C48 C49 C51 57.8(5) . . . . ?
C36 C48 C49 C50 115.7(4) . . . . ?
C47 C48 C49 C50 -62.0(5) . . . . ?
O3 C35 C52 C61 177.8(4) . . . . ?
C34 C35 C52 C61 -1.2(6) . . . . ?
O3 C35 C52 C49 -2.9(6) . . . . ?
C34 C35 C52 C49 178.1(4) . . . . ?
C48 C49 C52 C61 -175.6(4) . . . . ?
C51 C49 C52 C61 -54.2(5) . . . . ?
C50 C49 C52 C61 64.9(5) . . . . ?
C48 C49 C52 C35 5.2(6) . . . . ?
C51 C49 C52 C35 126.5(4) . . . . ?
C50 C49 C52 C35 -114.4(4) . . . . ?
O5 P3 C53 C54 75.8(4) . . . . ?
C34 P3 C53 C54 -43.9(4) . . . . ?
C33 P3 C53 C54 -163.0(4) . . . . ?
O5 P3 C53 C56 -159.2(4) . . . . ?
C34 P3 C53 C56 81.1(4) . . . . ?
C33 P3 C53 C56 -38.0(5) . . . . ?
O5 P3 C53 C55 -37.9(4) . . . . ?
C34 P3 C53 C55 -157.7(3) . . . . ?
C33 P3 C53 C55 83.3(4) . . . . ?
C35 C34 C59 C60 -1.7(7) . . . . ?
P3 C34 C59 C60 -178.6(4) . . . . ?
C34 C59 C60 C61 0.2(7) . . . . ?
C59 C60 C61 C52 1.0(7) . . . . ?
C35 C52 C61 C60 -0.5(6) . . . . ?
C49 C52 C61 C60 -179.8(4) . . . . ?

_refine_diff_density_max         1.352
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_md307
_database_code_depnum_ccdc_archive 'CCDC 1984718'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) iodide with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(diphenylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 I2 Mn O3 P2'
_chemical_formula_sum            'C39 H32 I2 Mn O3 P2'
_chemical_formula_weight         919.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   18.7759(8)
_cell_length_b                   11.7061(5)
_cell_length_c                   19.4706(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.6700(10)
_cell_angle_gamma                90
_cell_volume                     3790.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      29.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    2.097
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7612
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67590
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         30.051
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10527
_reflns_number_gt                8926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+3.8842P] 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         10527
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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
I1 I 0.79601(2) 0.56366(2) 0.12625(2) 0.04894(6) Uani 1 1 d . . . . .
I2 I 0.68846(2) 0.42943(2) -0.12591(2) 0.04492(6) Uani 1 1 d . . . . .
Mn1 Mn 0.74381(2) 0.60156(3) -0.02470(2) 0.02630(7) Uani 1 1 d . . . . .
P1 P 0.61566(3) 0.81456(4) -0.04544(3) 0.02580(10) Uani 1 1 d . . . . .
P2 P 0.87937(3) 0.79381(4) -0.01957(3) 0.02357(10) Uani 1 1 d . . . . .
O1 O 0.66241(9) 0.72958(14) -0.06600(9) 0.0348(3) Uani 1 1 d . . . . .
O2 O 0.83436(9) 0.68355(13) -0.03182(10) 0.0355(3) Uani 1 1 d . . . . .
O3 O 0.78867(8) 0.87625(13) 0.06561(8) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.65910(12) 0.84755(17) 0.05621(12) 0.0271(4) Uani 1 1 d . . . . .
C2 C 0.60923(14) 0.8463(2) 0.09182(15) 0.0393(5) Uani 1 1 d . . . . .
H22 H 0.5548 0.8230 0.0628 0.047 Uiso 1 1 calc R U . . .
C3 C 0.63777(16) 0.8782(3) 0.16821(16) 0.0476(6) Uani 1 1 d . . . . .
H21 H 0.6038 0.8745 0.1921 0.057 Uiso 1 1 calc R U . . .
C4 C 0.71622(15) 0.9158(2) 0.20973(14) 0.0407(5) Uani 1 1 d . . . . .
H20 H 0.7349 0.9404 0.2618 0.049 Uiso 1 1 calc R U . . .
C5 C 0.76870(12) 0.91858(18) 0.17741(12) 0.0269(4) Uani 1 1 d . . . . .
C6 C 0.85223(12) 0.9688(2) 0.22219(12) 0.0310(4) Uani 1 1 d . . . . .
C7 C 0.90489(12) 0.92590(17) 0.18725(11) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.98859(13) 0.9329(2) 0.22858(13) 0.0331(5) Uani 1 1 d . . . . .
H13 H 1.0127 0.9608 0.2803 0.040 Uiso 1 1 calc R U . . .
C9 C 1.03730(13) 0.9005(2) 0.19658(14) 0.0365(5) Uani 1 1 d . . . . .
H12 H 1.0941 0.9064 0.2260 0.044 Uiso 1 1 calc R U . . .
C10 C 1.00298(12) 0.85953(19) 0.12140(13) 0.0310(4) Uani 1 1 d . . . . .
H11 H 1.0365 0.8378 0.0992 0.037 Uiso 1 1 calc R U . . .
C11 C 0.91968(11) 0.84962(17) 0.07775(11) 0.0242(4) Uani 1 1 d . . . . .
C12 C 0.96374(12) 0.76431(18) -0.03678(12) 0.0279(4) Uani 1 1 d . . . . .
C13 C 0.98093(15) 0.8309(2) -0.08610(16) 0.0389(5) Uani 1 1 d . . . . .
H5 H 0.9501 0.8974 -0.1094 0.047 Uiso 1 1 calc R U . . .
C14 C 1.04426(18) 0.7993(3) -0.1011(2) 0.0540(7) Uani 1 1 d . . . . .
H4 H 1.0559 0.8440 -0.1354 0.065 Uiso 1 1 calc R U . . .
C15 C 1.08963(17) 0.7044(3) -0.0668(2) 0.0561(8) Uani 1 1 d . . . . .
H3 H 1.1328 0.6842 -0.0771 0.067 Uiso 1 1 calc R U . . .
C16 C 1.07316(15) 0.6381(2) -0.01749(17) 0.0479(6) Uani 1 1 d . . . . .
H2 H 1.1050 0.5725 0.0062 0.058 Uiso 1 1 calc R U . . .
C17 C 1.01004(13) 0.6669(2) -0.00237(14) 0.0359(5) Uani 1 1 d . . . . .
H1 H 0.9983 0.6208 0.0312 0.043 Uiso 1 1 calc R U . . .
C18 C 0.82184(12) 0.9045(2) -0.08518(12) 0.0301(4) Uani 1 1 d . . . . .
C19 C 0.83166(15) 1.0180(2) -0.06235(15) 0.0404(5) Uani 1 1 d . . . . .
H6 H 0.8669 1.0375 -0.0100 0.048 Uiso 1 1 calc R U . . .
C20 C 0.79016(19) 1.1034(3) -0.11575(19) 0.0559(7) Uani 1 1 d . . . . .
H7 H 0.7970 1.1811 -0.1000 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7395(2) 1.0750(3) -0.1910(2) 0.0646(10) Uani 1 1 d . . . . .
H8 H 0.7110 1.1332 -0.2274 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7297(2) 0.9628(4) -0.21420(17) 0.0685(10) Uani 1 1 d . . . . .
H9 H 0.6948 0.9443 -0.2668 0.082 Uiso 1 1 calc R U . . .
C23 C 0.77015(16) 0.8758(3) -0.16169(14) 0.0501(7) Uani 1 1 d . . . . .
H10 H 0.7626 0.7982 -0.1779 0.060 Uiso 1 1 calc R U . . .
C24 C 0.87129(11) 0.88376(16) 0.11189(11) 0.0227(3) Uani 1 1 d . . . . .
C25 C 0.73991(11) 0.88114(16) 0.10138(11) 0.0240(4) Uani 1 1 d . . . . .
C26 C 0.88868(18) 0.9374(4) 0.30793(15) 0.0818(14) Uani 1 1 d . . . . .
H16 H 0.8561 0.9706 0.3302 0.123 Uiso 1 1 calc R U . . .
H15 H 0.9436 0.9672 0.3353 0.123 Uiso 1 1 calc R U . . .
H14 H 0.8897 0.8541 0.3133 0.123 Uiso 1 1 calc R U . . .
C27 C 0.84537(18) 1.1000(2) 0.2136(2) 0.0591(9) Uani 1 1 d . . . . .
H19 H 0.8208 1.1204 0.1585 0.089 Uiso 1 1 calc R U . . .
H18 H 0.8991 1.1341 0.2406 0.089 Uiso 1 1 calc R U . . .
H17 H 0.8119 1.1289 0.2362 0.089 Uiso 1 1 calc R U . . .
C28 C 0.51650(12) 0.75987(19) -0.07249(13) 0.0323(4) Uani 1 1 d . . . . .
C29 C 0.45066(14) 0.8319(3) -0.09646(19) 0.0501(7) Uani 1 1 d . . . . .
H27 H 0.4569 0.9115 -0.1014 0.060 Uiso 1 1 calc R U . . .
C30 C 0.37544(17) 0.7878(3) -0.1133(2) 0.0651(9) Uani 1 1 d . . . . .
H26 H 0.3304 0.8373 -0.1299 0.078 Uiso 1 1 calc R U . . .
C31 C 0.36648(18) 0.6732(4) -0.10594(18) 0.0661(10) Uani 1 1 d . . . . .
H23 H 0.3154 0.6434 -0.1164 0.079 Uiso 1 1 calc R U . . .
C32 C 0.4310(2) 0.6013(3) -0.08355(19) 0.0656(9) Uani 1 1 d . . . . .
H24 H 0.4241 0.5217 -0.0793 0.079 Uiso 1 1 calc R U . . .
C33 C 0.50648(17) 0.6435(2) -0.06698(16) 0.0476(6) Uani 1 1 d . . . . .
H25 H 0.5508 0.5930 -0.0520 0.057 Uiso 1 1 calc R U . . .
C34 C 0.59988(12) 0.94689(19) -0.09682(14) 0.0319(4) Uani 1 1 d . . . . .
C35 C 0.61587(17) 1.0514(2) -0.05950(18) 0.0464(6) Uani 1 1 d . . . . .
H32 H 0.6400 1.0547 -0.0045 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5965(2) 1.1518(3) -0.1027(2) 0.0616(8) Uani 1 1 d . . . . .
H31 H 0.6081 1.2236 -0.0771 0.074 Uiso 1 1 calc R U . . .
C37 C 0.56139(18) 1.1475(3) -0.1810(2) 0.0625(9) Uani 1 1 d . . . . .
H30 H 0.5489 1.2166 -0.2099 0.075 Uiso 1 1 calc R U . . .
C38 C 0.54340(19) 1.0444(3) -0.2196(2) 0.0662(9) Uani 1 1 d . . . . .
H29 H 0.5177 1.0423 -0.2746 0.079 Uiso 1 1 calc R U . . .
C39 C 0.56325(18) 0.9433(3) -0.17710(17) 0.0526(7) Uani 1 1 d . . . . .
H28 H 0.5517 0.8719 -0.2032 0.063 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
I1 Mn1 2.6685(4) . ?
I2 Mn1 2.6686(4) . ?
Mn1 O2 2.0124(15) . ?
Mn1 O1 2.0216(15) . ?
P1 O1 1.4990(15) . ?
P1 C34 1.792(2) . ?
P1 C1 1.798(2) . ?
P1 C28 1.801(2) . ?
P2 O2 1.5000(15) . ?
P2 C18 1.788(2) . ?
P2 C12 1.798(2) . ?
P2 C11 1.805(2) . ?
O3 C25 1.385(2) . ?
O3 C24 1.388(2) . ?
C1 C2 1.400(3) . ?
C1 C25 1.411(3) . ?
C2 C3 1.378(4) . ?
C2 H22 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H21 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H20 0.9500 . ?
C5 C25 1.390(3) . ?
C5 C6 1.515(3) . ?
C6 C7 1.522(3) . ?
C6 C26 1.526(3) . ?
C6 C27 1.544(4) . ?
C7 C24 1.391(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.378(3) . ?
C8 H13 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H12 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H11 0.9500 . ?
C11 C24 1.410(3) . ?
C12 C13 1.386(3) . ?
C12 C17 1.401(3) . ?
C13 C14 1.400(3) . ?
C13 H5 0.9500 . ?
C14 C15 1.370(4) . ?
C14 H4 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H3 0.9500 . ?
C16 C17 1.389(3) . ?
C16 H2 0.9500 . ?
C17 H1 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C23 1.390(3) . ?
C19 C20 1.391(4) . ?
C19 H6 0.9500 . ?
C20 C21 1.366(5) . ?
C20 H7 0.9500 . ?
C21 C22 1.373(6) . ?
C21 H8 0.9500 . ?
C22 C23 1.393(5) . ?
C22 H9 0.9500 . ?
C23 H10 0.9500 . ?
C26 H16 0.9800 . ?
C26 H15 0.9800 . ?
C26 H14 0.9800 . ?
C27 H19 0.9800 . ?
C27 H18 0.9800 . ?
C27 H17 0.9800 . ?
C28 C29 1.386(3) . ?
C28 C33 1.386(3) . ?
C29 C30 1.392(4) . ?
C29 H27 0.9500 . ?
C30 C31 1.368(5) . ?
C30 H26 0.9500 . ?
C31 C32 1.370(5) . ?
C31 H23 0.9500 . ?
C32 C33 1.390(4) . ?
C32 H24 0.9500 . ?
C33 H25 0.9500 . ?
C34 C35 1.383(3) . ?
C34 C39 1.385(4) . ?
C35 C36 1.392(4) . ?
C35 H32 0.9500 . ?
C36 C37 1.352(5) . ?
C36 H31 0.9500 . ?
C37 C38 1.378(5) . ?
C37 H30 0.9500 . ?
C38 C39 1.391(4) . ?
C38 H29 0.9500 . ?
C39 H28 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
O2 Mn1 O1 97.23(7) . . ?
O2 Mn1 I1 105.38(5) . . ?
O1 Mn1 I1 112.61(5) . . ?
O2 Mn1 I2 111.16(5) . . ?
O1 Mn1 I2 107.62(5) . . ?
I1 Mn1 I2 120.379(13) . . ?
O1 P1 C34 112.95(10) . . ?
O1 P1 C1 114.46(9) . . ?
C34 P1 C1 107.56(10) . . ?
O1 P1 C28 109.88(10) . . ?
C34 P1 C28 105.28(10) . . ?
C1 P1 C28 106.10(10) . . ?
O2 P2 C18 113.65(10) . . ?
O2 P2 C12 106.57(9) . . ?
C18 P2 C12 107.36(10) . . ?
O2 P2 C11 114.14(9) . . ?
C18 P2 C11 107.91(10) . . ?
C12 P2 C11 106.79(9) . . ?
P1 O1 Mn1 144.49(10) . . ?
P2 O2 Mn1 146.21(10) . . ?
C25 O3 C24 118.12(15) . . ?
C2 C1 C25 117.85(19) . . ?
C2 C1 P1 118.49(16) . . ?
C25 C1 P1 123.56(15) . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H22 119.4 . . ?
C1 C2 H22 119.4 . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H21 120.3 . . ?
C4 C3 H21 120.3 . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 H20 119.1 . . ?
C5 C4 H20 119.1 . . ?
C25 C5 C4 117.8(2) . . ?
C25 C5 C6 121.45(18) . . ?
C4 C5 C6 120.60(19) . . ?
C5 C6 C7 109.16(17) . . ?
C5 C6 C26 110.8(2) . . ?
C7 C6 C26 110.8(2) . . ?
C5 C6 C27 108.16(19) . . ?
C7 C6 C27 108.58(19) . . ?
C26 C6 C27 109.3(3) . . ?
C24 C7 C8 117.82(18) . . ?
C24 C7 C6 121.20(17) . . ?
C8 C7 C6 120.91(18) . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H13 119.0 . . ?
C7 C8 H13 119.0 . . ?
C8 C9 C10 119.56(19) . . ?
C8 C9 H12 120.2 . . ?
C10 C9 H12 120.2 . . ?
C9 C10 C11 120.87(19) . . ?
C9 C10 H11 119.6 . . ?
C11 C10 H11 119.6 . . ?
C10 C11 C24 118.34(18) . . ?
C10 C11 P2 118.32(15) . . ?
C24 C11 P2 123.34(14) . . ?
C13 C12 C17 119.8(2) . . ?
C13 C12 P2 121.97(17) . . ?
C17 C12 P2 118.14(16) . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 H5 120.3 . . ?
C14 C13 H5 120.3 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H4 119.7 . . ?
C13 C14 H4 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H3 119.8 . . ?
C16 C15 H3 119.8 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H2 120.0 . . ?
C17 C16 H2 120.0 . . ?
C16 C17 C12 119.8(2) . . ?
C16 C17 H1 120.1 . . ?
C12 C17 H1 120.1 . . ?
C19 C18 C23 119.9(2) . . ?
C19 C18 P2 121.28(17) . . ?
C23 C18 P2 118.7(2) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H6 119.9 . . ?
C20 C19 H6 119.9 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 H7 120.1 . . ?
C19 C20 H7 120.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H8 119.8 . . ?
C20 C21 H8 119.8 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H9 119.5 . . ?
C23 C22 H9 119.5 . . ?
C18 C23 C22 118.8(3) . . ?
C18 C23 H10 120.6 . . ?
C22 C23 H10 120.6 . . ?
C7 C24 O3 121.99(17) . . ?
C7 C24 C11 121.46(17) . . ?
O3 C24 C11 116.52(16) . . ?
O3 C25 C5 121.84(17) . . ?
O3 C25 C1 116.47(17) . . ?
C5 C25 C1 121.69(18) . . ?
C6 C26 H16 109.5 . . ?
C6 C26 H15 109.5 . . ?
H16 C26 H15 109.5 . . ?
C6 C26 H14 109.5 . . ?
H16 C26 H14 109.5 . . ?
H15 C26 H14 109.5 . . ?
C6 C27 H19 109.5 . . ?
C6 C27 H18 109.5 . . ?
H19 C27 H18 109.5 . . ?
C6 C27 H17 109.5 . . ?
H19 C27 H17 109.5 . . ?
H18 C27 H17 109.5 . . ?
C29 C28 C33 119.5(2) . . ?
C29 C28 P1 121.44(18) . . ?
C33 C28 P1 119.06(19) . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H27 119.9 . . ?
C30 C29 H27 119.9 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H26 120.0 . . ?
C29 C30 H26 120.0 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H23 119.9 . . ?
C32 C31 H23 119.9 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H24 119.6 . . ?
C33 C32 H24 119.6 . . ?
C28 C33 C32 119.5(3) . . ?
C28 C33 H25 120.3 . . ?
C32 C33 H25 120.3 . . ?
C35 C34 C39 119.5(2) . . ?
C35 C34 P1 122.1(2) . . ?
C39 C34 P1 118.08(19) . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H32 120.1 . . ?
C36 C35 H32 120.1 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H31 119.9 . . ?
C35 C36 H31 119.9 . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H30 119.5 . . ?
C38 C37 H30 119.5 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H29 120.3 . . ?
C37 C38 H29 120.3 . . ?
C34 C39 C38 120.1(3) . . ?
C34 C39 H28 120.0 . . ?
C38 C39 H28 120.0 . . ?

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
C34 P1 O1 Mn1 146.05(17) . . . . ?
C1 P1 O1 Mn1 22.5(2) . . . . ?
C28 P1 O1 Mn1 -96.73(19) . . . . ?
C18 P2 O2 Mn1 -68.3(2) . . . . ?
C12 P2 O2 Mn1 173.62(19) . . . . ?
C11 P2 O2 Mn1 56.0(2) . . . . ?
O1 P1 C1 C2 -132.16(18) . . . . ?
C34 P1 C1 C2 101.45(19) . . . . ?
C28 P1 C1 C2 -10.8(2) . . . . ?
O1 P1 C1 C25 51.6(2) . . . . ?
C34 P1 C1 C25 -74.78(19) . . . . ?
C28 P1 C1 C25 172.95(17) . . . . ?
C25 C1 C2 C3 0.8(4) . . . . ?
P1 C1 C2 C3 -175.6(2) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 C25 -0.6(4) . . . . ?
C3 C4 C5 C6 175.2(3) . . . . ?
C25 C5 C6 C7 -23.4(3) . . . . ?
C4 C5 C6 C7 161.0(2) . . . . ?
C25 C5 C6 C26 -145.7(2) . . . . ?
C4 C5 C6 C26 38.7(3) . . . . ?
C25 C5 C6 C27 94.5(2) . . . . ?
C4 C5 C6 C27 -81.1(3) . . . . ?
C5 C6 C7 C24 20.7(3) . . . . ?
C26 C6 C7 C24 142.9(3) . . . . ?
C27 C6 C7 C24 -97.0(2) . . . . ?
C5 C6 C7 C8 -162.5(2) . . . . ?
C26 C6 C7 C8 -40.3(3) . . . . ?
C27 C6 C7 C8 79.8(3) . . . . ?
C24 C7 C8 C9 0.6(3) . . . . ?
C6 C7 C8 C9 -176.3(2) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C24 0.7(3) . . . . ?
C9 C10 C11 P2 -179.29(18) . . . . ?
O2 P2 C11 C10 116.92(17) . . . . ?
C18 P2 C11 C10 -115.72(18) . . . . ?
C12 P2 C11 C10 -0.57(19) . . . . ?
O2 P2 C11 C24 -63.11(19) . . . . ?
C18 P2 C11 C24 64.24(19) . . . . ?
C12 P2 C11 C24 179.39(17) . . . . ?
O2 P2 C12 C13 129.58(19) . . . . ?
C18 P2 C12 C13 7.5(2) . . . . ?
C11 P2 C12 C13 -108.0(2) . . . . ?
O2 P2 C12 C17 -46.66(19) . . . . ?
C18 P2 C12 C17 -168.77(17) . . . . ?
C11 P2 C12 C17 75.71(18) . . . . ?
C17 C12 C13 C14 0.4(4) . . . . ?
P2 C12 C13 C14 -175.8(2) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C12 -0.7(4) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
P2 C12 C17 C16 176.71(19) . . . . ?
O2 P2 C18 C19 145.98(18) . . . . ?
C12 P2 C18 C19 -96.4(2) . . . . ?
C11 P2 C18 C19 18.3(2) . . . . ?
O2 P2 C18 C23 -38.1(2) . . . . ?
C12 P2 C18 C23 79.5(2) . . . . ?
C11 P2 C18 C23 -165.70(19) . . . . ?
C23 C18 C19 C20 -0.2(4) . . . . ?
P2 C18 C19 C20 175.7(2) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C19 C18 C23 C22 0.6(4) . . . . ?
P2 C18 C23 C22 -175.4(2) . . . . ?
C21 C22 C23 C18 -0.9(5) . . . . ?
C8 C7 C24 O3 -178.38(19) . . . . ?
C6 C7 C24 O3 -1.5(3) . . . . ?
C8 C7 C24 C11 -0.3(3) . . . . ?
C6 C7 C24 C11 176.54(19) . . . . ?
C25 O3 C24 C7 -17.7(3) . . . . ?
C25 O3 C24 C11 164.21(17) . . . . ?
C10 C11 C24 C7 -0.3(3) . . . . ?
P2 C11 C24 C7 179.73(15) . . . . ?
C10 C11 C24 O3 177.84(18) . . . . ?
P2 C11 C24 O3 -2.1(3) . . . . ?
C24 O3 C25 C5 14.8(3) . . . . ?
C24 O3 C25 C1 -165.99(17) . . . . ?
C4 C5 C25 O3 -177.2(2) . . . . ?
C6 C5 C25 O3 7.1(3) . . . . ?
C4 C5 C25 C1 3.7(3) . . . . ?
C6 C5 C25 C1 -172.02(19) . . . . ?
C2 C1 C25 O3 177.00(19) . . . . ?
P1 C1 C25 O3 -6.7(3) . . . . ?
C2 C1 C25 C5 -3.8(3) . . . . ?
P1 C1 C25 C5 172.42(16) . . . . ?
O1 P1 C28 C29 -147.6(2) . . . . ?
C34 P1 C28 C29 -25.7(3) . . . . ?
C1 P1 C28 C29 88.1(2) . . . . ?
O1 P1 C28 C33 34.3(2) . . . . ?
C34 P1 C28 C33 156.2(2) . . . . ?
C1 P1 C28 C33 -90.0(2) . . . . ?
C33 C28 C29 C30 1.3(4) . . . . ?
P1 C28 C29 C30 -176.8(2) . . . . ?
C28 C29 C30 C31 0.2(5) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C29 C28 C33 C32 -1.7(4) . . . . ?
P1 C28 C33 C32 176.4(2) . . . . ?
C31 C32 C33 C28 0.7(5) . . . . ?
O1 P1 C34 C35 -130.7(2) . . . . ?
C1 P1 C34 C35 -3.5(2) . . . . ?
C28 P1 C34 C35 109.4(2) . . . . ?
O1 P1 C34 C39 55.6(2) . . . . ?
C1 P1 C34 C39 -177.1(2) . . . . ?
C28 P1 C34 C39 -64.3(2) . . . . ?
C39 C34 C35 C36 -1.3(4) . . . . ?
P1 C34 C35 C36 -174.9(2) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C39 -1.3(5) . . . . ?
C35 C34 C39 C38 0.5(4) . . . . ?
P1 C34 C39 C38 174.4(2) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?

_refine_diff_density_max         1.433
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_2Y_needle
_database_code_depnum_ccdc_archive 'CCDC 1984717'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) bromide with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(diphenylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Br2 Mn O3 P2'
_chemical_formula_sum            'C39 H32 Br2 Mn O3 P2'
_chemical_formula_weight         825.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.5868(6)
_cell_length_b                   17.0770(8)
_cell_length_c                   15.1797(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.238(2)
_cell_angle_gamma                90
_cell_volume                     3630.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.94

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.689
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4551
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69412
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.837
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10113
_reflns_number_gt                7617
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+1.8073P] 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         10113
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.78641(2) 0.80747(2) 0.68686(2) 0.02935(6) Uani 1 1 d . . . . .
Br2 Br 1.01325(2) 0.95977(2) 0.77098(2) 0.03894(7) Uani 1 1 d . . . . .
Mn1 Mn 0.96124(2) 0.82440(2) 0.72418(2) 0.02021(7) Uani 1 1 d . . . . .
P1 P 1.02333(4) 0.72895(3) 0.56070(3) 0.02178(10) Uani 1 1 d . . . . .
P2 P 1.00828(3) 0.66404(3) 0.86122(3) 0.02073(10) Uani 1 1 d . . . . .
O1 O 1.02074(11) 0.79856(8) 0.62076(10) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.90161(9) 0.64506(8) 0.65443(9) 0.0204(3) Uani 1 1 d . . . . .
O3 O 1.02432(10) 0.73533(8) 0.80927(10) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.90653(14) 0.68952(11) 0.50951(14) 0.0224(4) Uani 1 1 d . . . . .
C2 C 0.85588(13) 0.65002(10) 0.56200(13) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.85849(13) 0.60435(10) 0.71101(12) 0.0191(4) Uani 1 1 d . . . . .
C4 C 0.77354(13) 0.56324(11) 0.67629(13) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.71431(13) 0.56901(11) 0.57650(13) 0.0232(4) Uani 1 1 d . . . . .
C6 C 0.76628(13) 0.61783(11) 0.52247(13) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.72500(15) 0.63150(12) 0.42926(14) 0.0289(4) Uani 1 1 d . . . . .
H3 H 0.6628 0.6117 0.4011 0.035 Uiso 1 1 calc R U . . .
C8 C 0.77191(16) 0.67309(13) 0.37641(15) 0.0324(5) Uani 1 1 d . . . . .
H2 H 0.7414 0.6826 0.3133 0.039 Uiso 1 1 calc R U . . .
C9 C 0.86303(16) 0.70059(12) 0.41588(14) 0.0283(4) Uani 1 1 d . . . . .
H1 H 0.8964 0.7272 0.3793 0.034 Uiso 1 1 calc R U . . .
C10 C 0.61789(15) 0.60806(15) 0.57280(16) 0.0369(5) Uani 1 1 d . . . . .
H4 H 0.6292 0.6610 0.5983 0.055 Uiso 1 1 calc R U . . .
H5 H 0.5847 0.5771 0.6088 0.055 Uiso 1 1 calc R U . . .
H6 H 0.5785 0.6109 0.5090 0.055 Uiso 1 1 calc R U . . .
C11 C 0.69619(19) 0.48662(13) 0.53373(16) 0.0379(5) Uani 1 1 d . . . . .
H8 H 0.6560 0.4907 0.4703 0.057 Uiso 1 1 calc R U . . .
H9 H 0.6638 0.4544 0.5693 0.057 Uiso 1 1 calc R U . . .
H7 H 0.7573 0.4623 0.5344 0.057 Uiso 1 1 calc R U . . .
C12 C 0.74078(15) 0.51714(12) 0.73761(14) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.6843 0.4871 0.7149 0.032 Uiso 1 1 calc R U . . .
C13 C 0.78803(15) 0.51406(12) 0.82970(15) 0.0297(4) Uani 1 1 d . . . . .
H21 H 0.7657 0.4808 0.8694 0.036 Uiso 1 1 calc R U . . .
C14 C 0.86816(15) 0.55975(12) 0.86385(14) 0.0269(4) Uani 1 1 d . . . . .
H20 H 0.8988 0.5599 0.9279 0.032 Uiso 1 1 calc R U . . .
C15 C 0.90512(13) 0.60592(11) 0.80544(13) 0.0217(4) Uani 1 1 d . . . . .
C16 C 1.11081(14) 0.60064(12) 0.88911(13) 0.0252(4) Uani 1 1 d . . . . .
C17 C 1.19945(15) 0.63414(14) 0.93050(16) 0.0346(5) Uani 1 1 d . . . . .
H14 H 1.2044 0.6891 0.9407 0.041 Uiso 1 1 calc R U . . .
C18 C 1.28030(17) 0.58786(18) 0.95679(17) 0.0450(6) Uani 1 1 d . . . . .
H13 H 1.3406 0.6109 0.9851 0.054 Uiso 1 1 calc R U . . .
C19 C 1.27328(19) 0.50835(18) 0.94185(18) 0.0501(7) Uani 1 1 d . . . . .
H12 H 1.3290 0.4767 0.9594 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1863(2) 0.47436(16) 0.9018(2) 0.0508(7) Uani 1 1 d . . . . .
H11 H 1.1820 0.4193 0.8924 0.061 Uiso 1 1 calc R U . . .
C21 C 1.10424(17) 0.52068(14) 0.87484(17) 0.0379(5) Uani 1 1 d . . . . .
H10 H 1.0441 0.4973 0.8468 0.046 Uiso 1 1 calc R U . . .
C22 C 0.98706(14) 0.69258(11) 0.96840(14) 0.0249(4) Uani 1 1 d . . . . .
C23 C 1.03642(16) 0.65980(13) 1.05210(14) 0.0316(5) Uani 1 1 d . . . . .
H19 H 1.0843 0.6214 1.0550 0.038 Uiso 1 1 calc R U . . .
C24 C 1.01478(19) 0.68387(16) 1.13154(16) 0.0419(6) Uani 1 1 d . . . . .
H18 H 1.0476 0.6613 1.1889 0.050 Uiso 1 1 calc R U . . .
C25 C 0.94630(19) 0.74008(17) 1.12779(18) 0.0469(6) Uani 1 1 d . . . . .
H17 H 0.9327 0.7565 1.1826 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8972(2) 0.77279(17) 1.04488(19) 0.0480(6) Uani 1 1 d . . . . .
H16 H 0.8498 0.8115 1.0425 0.058 Uiso 1 1 calc R U . . .
C27 C 0.91728(17) 0.74897(15) 0.96534(17) 0.0389(5) Uani 1 1 d . . . . .
H15 H 0.8833 0.7712 0.9082 0.047 Uiso 1 1 calc R U . . .
C28 C 1.10026(14) 0.65174(12) 0.61802(13) 0.0249(4) Uani 1 1 d . . . . .
C29 C 1.19088(17) 0.67138(16) 0.67199(16) 0.0398(5) Uani 1 1 d . . . . .
H27 H 1.2084 0.7249 0.6825 0.048 Uiso 1 1 calc R U . . .
C30 C 1.25597(18) 0.61321(19) 0.71053(17) 0.0501(7) Uani 1 1 d . . . . .
H23 H 1.3180 0.6269 0.7473 0.060 Uiso 1 1 calc R U . . .
C31 C 1.23107(19) 0.53566(18) 0.69576(18) 0.0487(7) Uani 1 1 d . . . . .
H24 H 1.2760 0.4959 0.7220 0.058 Uiso 1 1 calc R U . . .
C32 C 1.14119(19) 0.51557(16) 0.6431(2) 0.0484(7) Uani 1 1 d . . . . .
H25 H 1.1239 0.4620 0.6336 0.058 Uiso 1 1 calc R U . . .
C33 C 1.07563(16) 0.57340(13) 0.60373(17) 0.0341(5) Uani 1 1 d . . . . .
H26 H 1.0138 0.5593 0.5669 0.041 Uiso 1 1 calc R U . . .
C34 C 1.07156(14) 0.75800(12) 0.46905(14) 0.0255(4) Uani 1 1 d . . . . .
C35 C 1.06121(17) 0.83516(13) 0.43860(16) 0.0358(5) Uani 1 1 d . . . . .
H32 H 1.0281 0.8719 0.4654 0.043 Uiso 1 1 calc R U . . .
C36 C 1.1000(2) 0.85822(16) 0.36802(18) 0.0460(6) Uani 1 1 d . . . . .
H31 H 1.0928 0.9106 0.3462 0.055 Uiso 1 1 calc R U . . .
C37 C 1.14871(19) 0.80456(16) 0.33035(17) 0.0428(6) Uani 1 1 d . . . . .
H30 H 1.1760 0.8206 0.2834 0.051 Uiso 1 1 calc R U . . .
C38 C 1.15825(16) 0.72845(16) 0.35965(15) 0.0376(5) Uani 1 1 d . . . . .
H29 H 1.1912 0.6919 0.3325 0.045 Uiso 1 1 calc R U . . .
C39 C 1.11977(16) 0.70493(13) 0.42891(15) 0.0315(5) Uani 1 1 d . . . . .
H28 H 1.1264 0.6521 0.4492 0.038 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 Mn1 2.4699(4) . ?
Br2 Mn1 2.4744(4) . ?
Mn1 O3 2.0406(14) . ?
Mn1 O1 2.0431(14) . ?
P1 O1 1.5049(15) . ?
P1 C28 1.791(2) . ?
P1 C1 1.794(2) . ?
P1 C34 1.796(2) . ?
P2 O3 1.5041(14) . ?
P2 C16 1.798(2) . ?
P2 C15 1.8038(19) . ?
P2 C22 1.806(2) . ?
O2 C2 1.377(2) . ?
O2 C3 1.385(2) . ?
C1 C9 1.398(3) . ?
C1 C2 1.402(3) . ?
C2 C6 1.390(3) . ?
C3 C4 1.393(3) . ?
C3 C15 1.405(3) . ?
C4 C12 1.401(3) . ?
C4 C5 1.523(3) . ?
C5 C6 1.513(3) . ?
C5 C11 1.541(3) . ?
C5 C10 1.543(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.387(3) . ?
C7 H3 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H2 0.9500 . ?
C9 H1 0.9500 . ?
C10 H4 0.9800 . ?
C10 H5 0.9800 . ?
C10 H6 0.9800 . ?
C11 H8 0.9800 . ?
C11 H9 0.9800 . ?
C11 H7 0.9800 . ?
C12 C13 1.376(3) . ?
C12 H22 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H21 0.9500 . ?
C14 C15 1.402(3) . ?
C14 H20 0.9500 . ?
C16 C21 1.382(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.383(3) . ?
C17 H14 0.9500 . ?
C18 C19 1.376(4) . ?
C18 H13 0.9500 . ?
C19 C20 1.372(4) . ?
C19 H12 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H11 0.9500 . ?
C21 H10 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C27 1.392(3) . ?
C23 C24 1.391(3) . ?
C23 H19 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H18 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H17 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H16 0.9500 . ?
C27 H15 0.9500 . ?
C28 C33 1.387(3) . ?
C28 C29 1.388(3) . ?
C29 C30 1.386(4) . ?
C29 H27 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H23 0.9500 . ?
C31 C32 1.374(4) . ?
C31 H24 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H25 0.9500 . ?
C33 H26 0.9500 . ?
C34 C39 1.388(3) . ?
C34 C35 1.391(3) . ?
C35 C36 1.401(3) . ?
C35 H32 0.9500 . ?
C36 C37 1.378(4) . ?
C36 H31 0.9500 . ?
C37 C38 1.368(4) . ?
C37 H30 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H29 0.9500 . ?
C39 H28 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
O3 Mn1 O1 96.44(6) . . ?
O3 Mn1 Br1 108.16(4) . . ?
O1 Mn1 Br1 115.58(5) . . ?
O3 Mn1 Br2 117.83(4) . . ?
O1 Mn1 Br2 105.09(4) . . ?
Br1 Mn1 Br2 112.908(13) . . ?
O1 P1 C28 113.93(9) . . ?
O1 P1 C1 112.16(9) . . ?
C28 P1 C1 108.91(9) . . ?
O1 P1 C34 109.44(9) . . ?
C28 P1 C34 104.59(9) . . ?
C1 P1 C34 107.36(9) . . ?
O3 P2 C16 111.70(9) . . ?
O3 P2 C15 115.53(8) . . ?
C16 P2 C15 107.99(9) . . ?
O3 P2 C22 110.17(9) . . ?
C16 P2 C22 106.92(9) . . ?
C15 P2 C22 103.94(9) . . ?
P1 O1 Mn1 136.39(9) . . ?
C2 O2 C3 119.20(14) . . ?
P2 O3 Mn1 145.75(9) . . ?
C9 C1 C2 118.78(18) . . ?
C9 C1 P1 119.72(15) . . ?
C2 C1 P1 121.46(15) . . ?
O2 C2 C6 122.99(16) . . ?
O2 C2 C1 115.24(16) . . ?
C6 C2 C1 121.76(17) . . ?
O2 C3 C4 121.90(16) . . ?
O2 C3 C15 116.68(15) . . ?
C4 C3 C15 121.42(17) . . ?
C3 C4 C12 117.67(17) . . ?
C3 C4 C5 122.74(17) . . ?
C12 C4 C5 119.55(17) . . ?
C6 C5 C4 110.12(15) . . ?
C6 C5 C11 109.12(17) . . ?
C4 C5 C11 110.04(17) . . ?
C6 C5 C10 109.38(17) . . ?
C4 C5 C10 108.78(17) . . ?
C11 C5 C10 109.39(18) . . ?
C2 C6 C7 117.33(18) . . ?
C2 C6 C5 122.48(17) . . ?
C7 C6 C5 120.18(17) . . ?
C8 C7 C6 122.01(19) . . ?
C8 C7 H3 119.0 . . ?
C6 C7 H3 119.0 . . ?
C9 C8 C7 119.65(19) . . ?
C9 C8 H2 120.2 . . ?
C7 C8 H2 120.2 . . ?
C8 C9 C1 120.28(19) . . ?
C8 C9 H1 119.9 . . ?
C1 C9 H1 119.9 . . ?
C5 C10 H4 109.5 . . ?
C5 C10 H5 109.5 . . ?
H4 C10 H5 109.5 . . ?
C5 C10 H6 109.5 . . ?
H4 C10 H6 109.5 . . ?
H5 C10 H6 109.5 . . ?
C5 C11 H8 109.5 . . ?
C5 C11 H9 109.5 . . ?
H8 C11 H9 109.5 . . ?
C5 C11 H7 109.5 . . ?
H8 C11 H7 109.5 . . ?
H9 C11 H7 109.5 . . ?
C13 C12 C4 121.96(18) . . ?
C13 C12 H22 119.0 . . ?
C4 C12 H22 119.0 . . ?
C12 C13 C14 119.41(19) . . ?
C12 C13 H21 120.3 . . ?
C14 C13 H21 120.3 . . ?
C13 C14 C15 121.02(19) . . ?
C13 C14 H20 119.5 . . ?
C15 C14 H20 119.5 . . ?
C14 C15 C3 118.21(17) . . ?
C14 C15 P2 115.49(14) . . ?
C3 C15 P2 126.29(14) . . ?
C21 C16 C17 119.4(2) . . ?
C21 C16 P2 122.78(17) . . ?
C17 C16 P2 117.71(16) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H14 119.8 . . ?
C16 C17 H14 119.8 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H13 120.1 . . ?
C17 C18 H13 120.1 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H12 119.8 . . ?
C18 C19 H12 119.8 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H11 120.0 . . ?
C21 C20 H11 120.0 . . ?
C16 C21 C20 119.8(2) . . ?
C16 C21 H10 120.1 . . ?
C20 C21 H10 120.1 . . ?
C23 C22 C27 119.7(2) . . ?
C23 C22 P2 122.61(16) . . ?
C27 C22 P2 117.67(16) . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 H19 120.4 . . ?
C24 C23 H19 120.4 . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H18 119.7 . . ?
C23 C24 H18 119.7 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H17 119.8 . . ?
C26 C25 H17 119.8 . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 H16 120.2 . . ?
C27 C26 H16 120.2 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 H15 119.8 . . ?
C22 C27 H15 119.8 . . ?
C33 C28 C29 119.2(2) . . ?
C33 C28 P1 122.31(16) . . ?
C29 C28 P1 118.22(17) . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H27 119.9 . . ?
C28 C29 H27 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H23 119.9 . . ?
C29 C30 H23 119.9 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H24 120.0 . . ?
C30 C31 H24 120.0 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H25 119.9 . . ?
C33 C32 H25 119.9 . . ?
C28 C33 C32 120.1(2) . . ?
C28 C33 H26 119.9 . . ?
C32 C33 H26 119.9 . . ?
C39 C34 C35 119.61(19) . . ?
C39 C34 P1 121.06(16) . . ?
C35 C34 P1 119.32(16) . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 H32 120.3 . . ?
C36 C35 H32 120.3 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H31 120.1 . . ?
C35 C36 H31 120.1 . . ?
C38 C37 C36 120.9(2) . . ?
C38 C37 H30 119.5 . . ?
C36 C37 H30 119.5 . . ?
C37 C38 C39 119.8(2) . . ?
C37 C38 H29 120.1 . . ?
C39 C38 H29 120.1 . . ?
C38 C39 C34 120.5(2) . . ?
C38 C39 H28 119.8 . . ?
C34 C39 H28 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
C28 P1 O1 Mn1 -74.84(16) . . . . ?
C1 P1 O1 Mn1 49.47(17) . . . . ?
C34 P1 O1 Mn1 168.50(13) . . . . ?
C16 P2 O3 Mn1 159.64(15) . . . . ?
C15 P2 O3 Mn1 35.7(2) . . . . ?
C22 P2 O3 Mn1 -81.68(18) . . . . ?
O1 P1 C1 C9 107.43(17) . . . . ?
C28 P1 C1 C9 -125.52(16) . . . . ?
C34 P1 C1 C9 -12.82(19) . . . . ?
O1 P1 C1 C2 -70.20(17) . . . . ?
C28 P1 C1 C2 56.85(18) . . . . ?
C34 P1 C1 C2 169.55(15) . . . . ?
C3 O2 C2 C6 2.0(2) . . . . ?
C3 O2 C2 C1 -177.47(15) . . . . ?
C9 C1 C2 O2 -176.77(16) . . . . ?
P1 C1 C2 O2 0.9(2) . . . . ?
C9 C1 C2 C6 3.8(3) . . . . ?
P1 C1 C2 C6 -178.55(14) . . . . ?
C2 O2 C3 C4 4.9(2) . . . . ?
C2 O2 C3 C15 -175.63(16) . . . . ?
O2 C3 C4 C12 173.36(17) . . . . ?
C15 C3 C4 C12 -6.1(3) . . . . ?
O2 C3 C4 C5 -8.9(3) . . . . ?
C15 C3 C4 C5 171.64(17) . . . . ?
C3 C4 C5 C6 5.6(3) . . . . ?
C12 C4 C5 C6 -176.71(17) . . . . ?
C3 C4 C5 C11 125.9(2) . . . . ?
C12 C4 C5 C11 -56.4(2) . . . . ?
C3 C4 C5 C10 -114.3(2) . . . . ?
C12 C4 C5 C10 63.4(2) . . . . ?
O2 C2 C6 C7 175.73(17) . . . . ?
C1 C2 C6 C7 -4.9(3) . . . . ?
O2 C2 C6 C5 -4.8(3) . . . . ?
C1 C2 C6 C5 174.56(17) . . . . ?
C4 C5 C6 C2 1.0(3) . . . . ?
C11 C5 C6 C2 -119.9(2) . . . . ?
C10 C5 C6 C2 120.5(2) . . . . ?
C4 C5 C6 C7 -179.56(17) . . . . ?
C11 C5 C6 C7 59.6(2) . . . . ?
C10 C5 C6 C7 -60.1(2) . . . . ?
C2 C6 C7 C8 2.2(3) . . . . ?
C5 C6 C7 C8 -177.22(19) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 C1 -2.7(3) . . . . ?
C2 C1 C9 C8 0.1(3) . . . . ?
P1 C1 C9 C8 -177.61(16) . . . . ?
C3 C4 C12 C13 2.3(3) . . . . ?
C5 C4 C12 C13 -175.48(19) . . . . ?
C4 C12 C13 C14 2.4(3) . . . . ?
C12 C13 C14 C15 -3.5(3) . . . . ?
C13 C14 C15 C3 -0.1(3) . . . . ?
C13 C14 C15 P2 178.49(17) . . . . ?
O2 C3 C15 C14 -174.42(17) . . . . ?
C4 C3 C15 C14 5.0(3) . . . . ?
O2 C3 C15 P2 7.1(2) . . . . ?
C4 C3 C15 P2 -173.40(15) . . . . ?
O3 P2 C15 C14 -156.15(15) . . . . ?
C16 P2 C15 C14 77.98(17) . . . . ?
C22 P2 C15 C14 -35.35(17) . . . . ?
O3 P2 C15 C3 22.3(2) . . . . ?
C16 P2 C15 C3 -103.54(18) . . . . ?
C22 P2 C15 C3 143.13(17) . . . . ?
O3 P2 C16 C21 -132.90(18) . . . . ?
C15 P2 C16 C21 -4.8(2) . . . . ?
C22 P2 C16 C21 106.5(2) . . . . ?
O3 P2 C16 C17 49.99(19) . . . . ?
C15 P2 C16 C17 178.08(16) . . . . ?
C22 P2 C16 C17 -70.61(18) . . . . ?
C21 C16 C17 C18 0.2(3) . . . . ?
P2 C16 C17 C18 177.46(18) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
P2 C16 C21 C20 -177.2(2) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
O3 P2 C22 C23 -129.44(18) . . . . ?
C16 P2 C22 C23 -7.9(2) . . . . ?
C15 P2 C22 C23 106.22(18) . . . . ?
O3 P2 C22 C27 51.5(2) . . . . ?
C16 P2 C22 C27 173.03(18) . . . . ?
C15 P2 C22 C27 -72.88(19) . . . . ?
C27 C22 C23 C24 0.2(3) . . . . ?
P2 C22 C23 C24 -178.84(18) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C22 -0.4(4) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
P2 C22 C27 C26 179.5(2) . . . . ?
O1 P1 C28 C33 139.89(17) . . . . ?
C1 P1 C28 C33 13.9(2) . . . . ?
C34 P1 C28 C33 -100.66(19) . . . . ?
O1 P1 C28 C29 -46.0(2) . . . . ?
C1 P1 C28 C29 -172.06(17) . . . . ?
C34 P1 C28 C29 73.42(19) . . . . ?
C33 C28 C29 C30 0.4(3) . . . . ?
P1 C28 C29 C30 -173.86(19) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 0.8(4) . . . . ?
C29 C28 C33 C32 0.0(3) . . . . ?
P1 C28 C33 C32 174.00(19) . . . . ?
C31 C32 C33 C28 -0.6(4) . . . . ?
O1 P1 C34 C39 151.75(17) . . . . ?
C28 P1 C34 C39 29.3(2) . . . . ?
C1 P1 C34 C39 -86.29(19) . . . . ?
O1 P1 C34 C35 -27.6(2) . . . . ?
C28 P1 C34 C35 -149.99(18) . . . . ?
C1 P1 C34 C35 94.40(19) . . . . ?
C39 C34 C35 C36 -0.2(3) . . . . ?
P1 C34 C35 C36 179.07(19) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C36 C37 C38 1.3(4) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C38 C39 C34 -0.1(4) . . . . ?
C35 C34 C39 C38 0.6(3) . . . . ?
P1 C34 C39 C38 -178.68(18) . . . . ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_6_ib47
_database_code_depnum_ccdc_archive 'CCDC 1984721'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) bromide with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(di-tert-butylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H102 Br4 Cl2 Mn O7 P4'
_chemical_formula_sum            'C63 H102 Br4 Cl2 Mn O7 P4'
_chemical_formula_weight         1540.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7707(16)
_cell_length_b                   12.8650(15)
_cell_length_c                   25.667(3)
_cell_angle_alpha                90.462(7)
_cell_angle_beta                 92.520(7)
_cell_angle_gamma                119.608(6)
_cell_volume                     3660.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.83

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1590
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.570
_shelx_estimated_absorpt_T_min   0.206
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61785
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.0656
_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       33
_diffrn_reflns_theta_min         0.795
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16913
_reflns_number_gt                9902
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0782P)²+6.3507P] 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         16913
_refine_ls_number_parameters     768
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1559
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.028
_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 0.24696(6) 0.26946(5) 1.25676(2) 0.05643(18) Uani 1 1 d . . . . .
Br2 Br 0.42738(7) 0.54795(5) 1.16369(3) 0.0735(2) Uani 1 1 d . . . . .
Br3 Br 0.49018(6) 0.60534(7) 1.31822(3) 0.0725(2) Uani 1 1 d . . . . .
Br4 Br 0.15510(6) 0.53135(7) 1.25197(3) 0.0699(2) Uani 1 1 d . . . . .
C5 C 0.7005(6) 1.1453(6) 0.8722(2) 0.0580(16) Uani 1 1 d . . . . .
Mn2 Mn 0.32671(7) 0.49135(7) 1.24791(3) 0.0425(2) Uani 1 1 d . . . . .
Cl2 Cl -0.4631(4) 0.2019(5) 0.25239(18) 0.214(2) Uani 1 1 d . . . . .
Cl1 Cl -0.3145(5) 0.4507(5) 0.2495(3) 0.288(4) Uani 1 1 d . . . . .
O1W O 0.7255(11) 0.7431(11) 1.2418(5) 0.219(5) Uani 1 1 d D . . . .
H1WA H 0.687(19) 0.669(6) 1.226(6) 0.329 Uiso 1 1 d D U . . .
H1WB H 0.715(16) 0.797(10) 1.223(6) 0.329 Uiso 1 1 d D U . . .
C1S C -0.4316(13) 0.3471(15) 0.2608(8) 0.244(10) Uani 1 1 d . . . . .
H1SA H -0.4926 0.3545 0.2399 0.292 Uiso 1 1 calc R U . . .
H1SB H -0.4449 0.3570 0.2970 0.292 Uiso 1 1 calc R U . . .
P1 P -0.22645(11) 0.14436(11) 0.57364(5) 0.0328(3) Uani 1 1 d . . . . .
P2 P -0.11544(11) 0.18098(11) 0.39717(5) 0.0327(3) Uani 1 1 d . . . . .
O1 O -0.0040(3) 0.2352(3) 0.50814(12) 0.0361(8) Uani 1 1 d . . . . .
O2 O -0.1938(3) 0.0952(3) 0.43721(13) 0.0409(9) Uani 1 1 d . . . . .
H1P H -0.205(5) 0.112(5) 0.463(2) 0.049 Uiso 1 1 d . U . . .
O3 O -0.2504(3) 0.1516(3) 0.51572(13) 0.0417(8) Uani 1 1 d . . . . .
O3A O 0.8411(3) 1.2512(3) 1.01143(13) 0.0424(8) Uani 1 1 d . . . . .
O2A O 0.9030(3) 1.1959(3) 0.93413(13) 0.0444(9) Uani 1 1 d . . . . .
H2P H 0.878(5) 1.211(5) 0.962(2) 0.053 Uiso 1 1 d . U . . .
C1 C -0.2416(6) 0.3413(6) 0.6020(3) 0.0668(18) Uani 1 1 d . . . . .
H5 H -0.2917 0.3749 0.6101 0.100 Uiso 1 1 calc R U . . .
H6 H -0.2150 0.3616 0.5672 0.100 Uiso 1 1 calc R U . . .
H1 H -0.1729 0.3730 0.6263 0.100 Uiso 1 1 calc R U . . .
C2 C -0.3138(5) 0.2054(5) 0.6056(2) 0.0465(13) Uani 1 1 d . . . . .
C3 C -0.0666(4) 0.2331(4) 0.59370(18) 0.0343(11) Uani 1 1 d . . . . .
C4 C 0.0272(4) 0.2656(4) 0.56038(18) 0.0315(10) Uani 1 1 d . . . . .
C6 C 0.0829(4) 0.2757(4) 0.47202(17) 0.0292(10) Uani 1 1 d . . . . .
C7 C 0.0424(4) 0.2546(4) 0.41861(19) 0.0342(10) Uani 1 1 d . . . . .
C8 C -0.1511(5) 0.3024(5) 0.3887(2) 0.0486(14) Uani 1 1 d . . . . .
C9 C -0.1003(6) 0.3851(5) 0.4371(3) 0.0673(18) Uani 1 1 d . . . . .
H35 H -0.0150 0.4148 0.4414 0.101 Uiso 1 1 calc R U . . .
H2 H -0.1388 0.3417 0.4672 0.101 Uiso 1 1 calc R U . . .
H36 H -0.1150 0.4511 0.4331 0.101 Uiso 1 1 calc R U . . .
C10 C -0.0837(8) 0.0074(7) 0.3522(3) 0.083(2) Uani 1 1 d . . . . .
H3 H -0.1025 -0.0226 0.3866 0.124 Uiso 1 1 calc R U . . .
H50 H 0.0020 0.0577 0.3508 0.124 Uiso 1 1 calc R U . . .
H49 H -0.1112 -0.0585 0.3274 0.124 Uiso 1 1 calc R U . . .
C11 C -0.1464(5) 0.0798(5) 0.33894(19) 0.0452(13) Uani 1 1 d . . . . .
C13 C -0.3451(6) 0.1691(6) 0.6623(2) 0.0632(17) Uani 1 1 d . . . . .
H7 H -0.2721 0.2018 0.6841 0.095 Uiso 1 1 calc R U . . .
H8 H -0.3873 0.0835 0.6639 0.095 Uiso 1 1 calc R U . . .
H9 H -0.3953 0.1996 0.6743 0.095 Uiso 1 1 calc R U . . .
C14 C -0.4330(6) 0.1596(7) 0.5729(3) 0.076(2) Uani 1 1 d . . . . .
H11 H -0.4829 0.1852 0.5893 0.113 Uiso 1 1 calc R U . . .
H12 H -0.4742 0.0738 0.5703 0.113 Uiso 1 1 calc R U . . .
H10 H -0.4164 0.1911 0.5386 0.113 Uiso 1 1 calc R U . . .
C15 C -0.2653(5) -0.0096(5) 0.5882(2) 0.0462(13) Uani 1 1 d . . . . .
C16 C -0.4000(6) -0.0961(6) 0.5715(4) 0.093(3) Uani 1 1 d . . . . .
H15 H -0.4131 -0.1759 0.5672 0.140 Uiso 1 1 calc R U . . .
H14 H -0.4199 -0.0715 0.5391 0.140 Uiso 1 1 calc R U . . .
H13 H -0.4501 -0.0942 0.5978 0.140 Uiso 1 1 calc R U . . .
C17 C -0.2419(7) -0.0286(6) 0.6456(3) 0.0707(19) Uani 1 1 d . . . . .
H18 H -0.2671 -0.1115 0.6503 0.106 Uiso 1 1 calc R U . . .
H17 H -0.2867 -0.0052 0.6673 0.106 Uiso 1 1 calc R U . . .
H16 H -0.1574 0.0192 0.6552 0.106 Uiso 1 1 calc R U . . .
C18 C -0.1856(7) -0.0394(6) 0.5545(3) 0.0650(17) Uani 1 1 d . . . . .
H19 H -0.1022 0.0124 0.5651 0.098 Uiso 1 1 calc R U . . .
H20 H -0.1992 -0.0280 0.5185 0.098 Uiso 1 1 calc R U . . .
H21 H -0.2060 -0.1211 0.5591 0.098 Uiso 1 1 calc R U . . .
C19 C -0.0371(5) 0.2607(5) 0.6466(2) 0.0487(13) Uani 1 1 d . . . . .
H22 H -0.0981 0.2419 0.6695 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0808(5) 0.3155(6) 0.6658(2) 0.0560(15) Uani 1 1 d . . . . .
H23 H 0.0992 0.3329 0.7014 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1700(5) 0.3439(5) 0.6327(2) 0.0504(14) Uani 1 1 d . . . . .
H33 H 0.2492 0.3788 0.6463 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1476(4) 0.3229(4) 0.57919(19) 0.0348(11) Uani 1 1 d . . . . .
C23 C 0.2511(4) 0.3560(5) 0.5439(2) 0.0403(12) Uani 1 1 d . . . . .
C24 C 0.2054(4) 0.3381(4) 0.48676(19) 0.0344(10) Uani 1 1 d . . . . .
C25 C 0.2861(4) 0.3777(5) 0.4473(2) 0.0428(12) Uani 1 1 d . . . . .
H26 H 0.3683 0.4188 0.4563 0.051 Uiso 1 1 calc R U . . .
C26 C 0.2493(5) 0.3584(5) 0.3957(2) 0.0542(15) Uani 1 1 d . . . . .
H25 H 0.3058 0.3868 0.3702 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1274(4) 0.2965(5) 0.3816(2) 0.0434(12) Uani 1 1 d . . . . .
H24 H 0.1024 0.2828 0.3464 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3475(5) 0.4889(6) 0.5542(3) 0.0672(19) Uani 1 1 d . . . . .
H29 H 0.3141 0.5387 0.5442 0.101 Uiso 1 1 calc R U . . .
H27 H 0.4161 0.5078 0.5342 0.101 Uiso 1 1 calc R U . . .
H28 H 0.3720 0.5026 0.5907 0.101 Uiso 1 1 calc R U . . .
C29 C 0.3072(6) 0.2765(7) 0.5546(2) 0.0661(18) Uani 1 1 d . . . . .
H32 H 0.3736 0.2988 0.5327 0.099 Uiso 1 1 calc R U . . .
H31 H 0.2477 0.1944 0.5473 0.099 Uiso 1 1 calc R U . . .
H30 H 0.3356 0.2867 0.5906 0.099 Uiso 1 1 calc R U . . .
C30 C -0.0947(9) 0.3762(7) 0.3416(3) 0.097(3) Uani 1 1 d . . . . .
H39 H -0.0961 0.4500 0.3441 0.145 Uiso 1 1 calc R U . . .
H37 H -0.1395 0.3322 0.3103 0.145 Uiso 1 1 calc R U . . .
H38 H -0.0127 0.3930 0.3404 0.145 Uiso 1 1 calc R U . . .
C31 C -0.2890(6) 0.2492(7) 0.3860(4) 0.085(2) Uani 1 1 d . . . . .
H41 H -0.3078 0.3128 0.3859 0.127 Uiso 1 1 calc R U . . .
H40 H -0.3220 0.2009 0.4157 0.127 Uiso 1 1 calc R U . . .
H42 H -0.3230 0.2007 0.3546 0.127 Uiso 1 1 calc R U . . .
C32 C -0.2832(6) -0.0052(7) 0.3345(3) 0.078(2) Uani 1 1 d . . . . .
H43 H -0.3235 0.0398 0.3275 0.117 Uiso 1 1 calc R U . . .
H44 H -0.3089 -0.0457 0.3667 0.117 Uiso 1 1 calc R U . . .
H45 H -0.3027 -0.0630 0.3066 0.117 Uiso 1 1 calc R U . . .
C33 C -0.1063(7) 0.1386(8) 0.2862(2) 0.087(2) Uani 1 1 d . . . . .
H47 H -0.1117 0.0803 0.2610 0.131 Uiso 1 1 calc R U . . .
H48 H -0.0245 0.2029 0.2901 0.131 Uiso 1 1 calc R U . . .
H46 H -0.1578 0.1695 0.2744 0.131 Uiso 1 1 calc R U . . .
P3 P 0.82304(12) 1.11328(10) 0.88914(5) 0.0333(3) Uani 1 1 d . . . . .
P4 P 0.86194(12) 1.23271(10) 1.06841(5) 0.0333(3) Uani 1 1 d . . . . .
O1A O 0.7580(3) 1.0090(3) 0.99718(12) 0.0367(8) Uani 1 1 d . . . . .
C34 C 0.6343(9) 1.0888(11) 0.8202(3) 0.127(4) Uani 1 1 d . . . . .
H53 H 0.5981 1.0034 0.8214 0.190 Uiso 1 1 calc R U . . .
H51 H 0.6903 1.1174 0.7930 0.190 Uiso 1 1 calc R U . . .
H52 H 0.5727 1.1097 0.8133 0.190 Uiso 1 1 calc R U . . .
C35 C 0.6118(6) 1.0973(7) 0.9153(3) 0.0716(19) Uani 1 1 d . . . . .
H35A H 0.6534 1.1329 0.9483 0.107 Uiso 1 1 calc R U . . .
H35B H 0.5490 1.1168 0.9087 0.107 Uiso 1 1 calc R U . . .
H35C H 0.5771 1.0120 0.9162 0.107 Uiso 1 1 calc R U . . .
C36 C 0.7491(4) 0.9577(4) 0.90750(18) 0.0309(10) Uani 1 1 d . . . . .
C37 C 0.7212(4) 0.9203(4) 0.95851(17) 0.0285(10) Uani 1 1 d . . . . .
C38 C 0.7331(4) 0.9800(4) 1.04813(17) 0.0298(10) Uani 1 1 d . . . . .
C39 C 0.6719(4) 0.8616(4) 1.06364(18) 0.0338(10) Uani 1 1 d . . . . .
C40 C 0.6228(4) 0.7565(4) 1.02524(18) 0.0355(11) Uani 1 1 d . . . . .
C41 C 0.6565(4) 0.7993(4) 0.96997(18) 0.0327(10) Uani 1 1 d . . . . .
C42 C 0.6205(5) 0.7160(4) 0.9279(2) 0.0413(12) Uani 1 1 d . . . . .
H56 H 0.5773 0.6347 0.9342 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6474(5) 0.7514(4) 0.8782(2) 0.0450(13) Uani 1 1 d . . . . .
H55 H 0.6235 0.6943 0.8512 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7094(5) 0.8702(4) 0.86758(19) 0.0398(12) Uani 1 1 d . . . . .
H54 H 0.7254 0.8931 0.8333 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6752(6) 0.6753(5) 1.0406(2) 0.0596(16) Uani 1 1 d . . . . .
H59 H 0.7617 0.7214 1.0426 0.089 Uiso 1 1 calc R U . . .
H58 H 0.6489 0.6116 1.0149 0.089 Uiso 1 1 calc R U . . .
H57 H 0.6476 0.6424 1.0740 0.089 Uiso 1 1 calc R U . . .
C46 C 0.4851(5) 0.6839(5) 1.0259(2) 0.0528(15) Uani 1 1 d . . . . .
H61 H 0.4623 0.6576 1.0606 0.079 Uiso 1 1 calc R U . . .
H62 H 0.4553 0.6156 1.0024 0.079 Uiso 1 1 calc R U . . .
H60 H 0.4513 0.7329 1.0151 0.079 Uiso 1 1 calc R U . . .
C47 C 0.6543(5) 0.8418(5) 1.11663(19) 0.0424(12) Uani 1 1 d . . . . .
H83 H 0.6134 0.7636 1.1277 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6956(5) 0.9341(5) 1.1528(2) 0.0503(14) Uani 1 1 d . . . . .
H63 H 0.6834 0.9185 1.1879 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7547(5) 1.0494(5) 1.13697(19) 0.0456(13) Uani 1 1 d . . . . .
H82 H 0.7816 1.1116 1.1618 0.055 Uiso 1 1 calc R U . . .
C50 C 0.7760(4) 1.0765(4) 1.08485(18) 0.0351(11) Uani 1 1 d . . . . .
C51 C 0.8051(5) 1.3204(5) 1.1037(2) 0.0481(14) Uani 1 1 d . . . . .
C52 C 0.8402(7) 1.4338(5) 1.0728(3) 0.073(2) Uani 1 1 d . . . . .
H65 H 0.8077 1.4115 1.0374 0.109 Uiso 1 1 calc R U . . .
H64 H 0.9265 1.4811 1.0729 0.109 Uiso 1 1 calc R U . . .
H66 H 0.8084 1.4795 1.0886 0.109 Uiso 1 1 calc R U . . .
C53 C 0.8547(7) 1.3599(6) 1.1605(2) 0.0705(19) Uani 1 1 d . . . . .
H67 H 0.8178 1.4019 1.1754 0.106 Uiso 1 1 calc R U . . .
H68 H 0.9405 1.4117 1.1611 0.106 Uiso 1 1 calc R U . . .
H69 H 0.8366 1.2908 1.1805 0.106 Uiso 1 1 calc R U . . .
C54 C 0.6690(6) 1.2456(6) 1.1024(3) 0.0697(19) Uani 1 1 d . . . . .
H71 H 0.6364 1.2905 1.1183 0.104 Uiso 1 1 calc R U . . .
H70 H 0.6463 1.1740 1.1212 0.104 Uiso 1 1 calc R U . . .
H72 H 0.6378 1.2247 1.0669 0.104 Uiso 1 1 calc R U . . .
C55 C 1.0207(5) 1.2754(5) 1.0827(2) 0.0485(13) Uani 1 1 d . . . . .
C56 C 1.0436(6) 1.1912(6) 1.0482(3) 0.0657(18) Uani 1 1 d . . . . .
H74 H 1.0170 1.1927 1.0128 0.098 Uiso 1 1 calc R U . . .
H73 H 0.9998 1.1112 1.0604 0.098 Uiso 1 1 calc R U . . .
H75 H 1.1283 1.2171 1.0498 0.098 Uiso 1 1 calc R U . . .
C57 C 1.1019(6) 1.4064(6) 1.0688(4) 0.096(3) Uani 1 1 d . . . . .
H77 H 1.1850 1.4278 1.0749 0.144 Uiso 1 1 calc R U . . .
H76 H 1.0846 1.4572 1.0901 0.144 Uiso 1 1 calc R U . . .
H78 H 1.0869 1.4162 1.0327 0.144 Uiso 1 1 calc R U . . .
C58 C 1.0504(6) 1.2588(6) 1.1398(3) 0.0681(18) Uani 1 1 d . . . . .
H79 H 0.9967 1.1782 1.1492 0.102 Uiso 1 1 calc R U . . .
H80 H 1.0407 1.3133 1.1622 0.102 Uiso 1 1 calc R U . . .
H81 H 1.1321 1.2747 1.1435 0.102 Uiso 1 1 calc R U . . .
C59 C 0.9315(5) 1.1390(5) 0.8386(2) 0.0490(14) Uani 1 1 d . . . . .
C60 C 0.8849(8) 1.0892(7) 0.7834(3) 0.094(3) Uani 1 1 d . . . . .
H86 H 0.9515 1.1177 0.7611 0.141 Uiso 1 1 calc R U . . .
H84 H 0.8299 1.1150 0.7708 0.141 Uiso 1 1 calc R U . . .
H85 H 0.8441 1.0034 0.7833 0.141 Uiso 1 1 calc R U . . .
C61 C 1.0094(7) 1.0871(8) 0.8583(3) 0.091(2) Uani 1 1 d . . . . .
H88 H 0.9624 1.0014 0.8571 0.137 Uiso 1 1 calc R U . . .
H89 H 1.0384 1.1152 0.8936 0.137 Uiso 1 1 calc R U . . .
H87 H 1.0767 1.1121 0.8367 0.137 Uiso 1 1 calc R U . . .
C62 C 1.0107(8) 1.2768(6) 0.8351(3) 0.092(3) Uani 1 1 d . . . . .
H90 H 1.0758 1.2948 0.8129 0.138 Uiso 1 1 calc R U . . .
H92 H 1.0430 1.3115 0.8694 0.138 Uiso 1 1 calc R U . . .
H91 H 0.9625 1.3091 0.8210 0.138 Uiso 1 1 calc R U . . .
C63 C 0.7549(9) 1.2839(7) 0.8738(4) 0.119(4) Uani 1 1 d . . . . .
H63A H 0.7959 1.3163 0.9072 0.178 Uiso 1 1 calc R U . . .
H63B H 0.8110 1.3180 0.8469 0.178 Uiso 1 1 calc R U . . .
H63C H 0.6912 1.3026 0.8683 0.178 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 Mn2 2.5290(10) . ?
Br2 Mn2 2.4903(10) . ?
Br3 Mn2 2.5231(10) . ?
Br4 Mn2 2.4923(11) . ?
C5 C34 1.517(10) . ?
C5 C35 1.523(9) . ?
C5 C63 1.561(10) . ?
C5 P3 1.841(6) . ?
Cl2 C1S 1.715(18) . ?
Cl1 C1S 1.474(16) . ?
O1W H1WA 0.903(9) . ?
O1W H1WB 0.902(8) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
P1 O3 1.517(3) . ?
P1 C3 1.825(5) . ?
P1 C15 1.834(5) . ?
P1 C2 1.863(5) . ?
P2 O2 1.514(4) . ?
P2 C7 1.808(5) . ?
P2 C8 1.843(5) . ?
P2 C11 1.869(5) . ?
O1 C6 1.375(5) . ?
O1 C4 1.378(5) . ?
O2 H1P 0.74(6) . ?
O3A P4 1.517(3) . ?
O2A P3 1.520(4) . ?
O2A H2P 0.85(6) . ?
C1 C2 1.528(8) . ?
C1 H5 0.9600 . ?
C1 H6 0.9600 . ?
C1 H1 0.9600 . ?
C2 C14 1.537(8) . ?
C2 C13 1.541(8) . ?
C3 C19 1.389(7) . ?
C3 C4 1.394(6) . ?
C4 C22 1.397(6) . ?
C6 C24 1.391(6) . ?
C6 C7 1.419(6) . ?
C7 C27 1.376(7) . ?
C8 C30 1.519(9) . ?
C8 C9 1.523(9) . ?
C8 C31 1.539(8) . ?
C9 H35 0.9600 . ?
C9 H2 0.9600 . ?
C9 H36 0.9600 . ?
C10 C11 1.531(9) . ?
C10 H3 0.9600 . ?
C10 H50 0.9600 . ?
C10 H49 0.9600 . ?
C11 C32 1.534(8) . ?
C11 C33 1.537(8) . ?
C13 H7 0.9600 . ?
C13 H8 0.9600 . ?
C13 H9 0.9600 . ?
C14 H11 0.9600 . ?
C14 H12 0.9600 . ?
C14 H10 0.9600 . ?
C15 C17 1.537(8) . ?
C15 C18 1.545(8) . ?
C15 C16 1.555(8) . ?
C16 H15 0.9600 . ?
C16 H14 0.9600 . ?
C16 H13 0.9600 . ?
C17 H18 0.9600 . ?
C17 H17 0.9600 . ?
C17 H16 0.9600 . ?
C18 H19 0.9600 . ?
C18 H20 0.9600 . ?
C18 H21 0.9600 . ?
C19 C20 1.373(8) . ?
C19 H22 0.9300 . ?
C20 C21 1.354(8) . ?
C20 H23 0.9300 . ?
C21 C22 1.387(7) . ?
C21 H33 0.9300 . ?
C22 C23 1.518(7) . ?
C23 C29 1.531(8) . ?
C23 C24 1.528(7) . ?
C23 C28 1.547(8) . ?
C24 C25 1.390(7) . ?
C25 C26 1.363(8) . ?
C25 H26 0.9300 . ?
C26 C27 1.382(7) . ?
C26 H25 0.9300 . ?
C27 H24 0.9300 . ?
C28 H29 0.9600 . ?
C28 H27 0.9600 . ?
C28 H28 0.9600 . ?
C29 H32 0.9600 . ?
C29 H31 0.9600 . ?
C29 H30 0.9600 . ?
C30 H39 0.9600 . ?
C30 H37 0.9600 . ?
C30 H38 0.9600 . ?
C31 H41 0.9600 . ?
C31 H40 0.9600 . ?
C31 H42 0.9600 . ?
C32 H43 0.9600 . ?
C32 H44 0.9600 . ?
C32 H45 0.9600 . ?
C33 H47 0.9600 . ?
C33 H48 0.9600 . ?
C33 H46 0.9600 . ?
P3 C36 1.819(4) . ?
P3 C59 1.850(6) . ?
P4 C50 1.815(5) . ?
P4 C55 1.838(6) . ?
P4 C51 1.864(5) . ?
O1A C38 1.370(5) . ?
O1A C37 1.385(5) . ?
C34 H53 0.9600 . ?
C34 H51 0.9600 . ?
C34 H52 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C44 1.395(6) . ?
C36 C37 1.398(6) . ?
C37 C41 1.397(6) . ?
C38 C39 1.397(6) . ?
C38 C50 1.412(6) . ?
C39 C47 1.393(7) . ?
C39 C40 1.510(6) . ?
C40 C41 1.528(7) . ?
C40 C46 1.531(7) . ?
C40 C45 1.539(7) . ?
C41 C42 1.406(6) . ?
C42 C43 1.359(7) . ?
C42 H56 0.9300 . ?
C43 C44 1.367(7) . ?
C43 H55 0.9300 . ?
C44 H54 0.9300 . ?
C45 H59 0.9600 . ?
C45 H58 0.9600 . ?
C45 H57 0.9600 . ?
C46 H61 0.9600 . ?
C46 H62 0.9600 . ?
C46 H60 0.9600 . ?
C47 C48 1.367(7) . ?
C47 H83 0.9300 . ?
C48 C49 1.366(7) . ?
C48 H63 0.9300 . ?
C49 C50 1.389(7) . ?
C49 H82 0.9300 . ?
C51 C54 1.514(9) . ?
C51 C52 1.537(8) . ?
C51 C53 1.540(8) . ?
C52 H65 0.9600 . ?
C52 H64 0.9600 . ?
C52 H66 0.9600 . ?
C53 H67 0.9600 . ?
C53 H68 0.9600 . ?
C53 H69 0.9600 . ?
C54 H71 0.9600 . ?
C54 H70 0.9600 . ?
C54 H72 0.9600 . ?
C55 C57 1.536(9) . ?
C55 C56 1.538(8) . ?
C55 C58 1.540(8) . ?
C56 H74 0.9600 . ?
C56 H73 0.9600 . ?
C56 H75 0.9600 . ?
C57 H77 0.9600 . ?
C57 H76 0.9600 . ?
C57 H78 0.9600 . ?
C58 H79 0.9600 . ?
C58 H80 0.9600 . ?
C58 H81 0.9600 . ?
C59 C60 1.520(9) . ?
C59 C61 1.519(9) . ?
C59 C62 1.553(8) . ?
C60 H86 0.9600 . ?
C60 H84 0.9600 . ?
C60 H85 0.9600 . ?
C61 H88 0.9600 . ?
C61 H89 0.9600 . ?
C61 H87 0.9600 . ?
C62 H90 0.9600 . ?
C62 H92 0.9600 . ?
C62 H91 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?

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
C34 C5 C35 109.3(7) . . ?
C34 C5 C63 111.9(7) . . ?
C35 C5 C63 106.6(6) . . ?
C34 C5 P3 113.4(5) . . ?
C35 C5 P3 107.4(4) . . ?
C63 C5 P3 108.0(5) . . ?
Br2 Mn2 Br4 112.87(4) . . ?
Br2 Mn2 Br3 105.89(4) . . ?
Br4 Mn2 Br3 112.63(4) . . ?
Br2 Mn2 Br1 107.17(4) . . ?
Br4 Mn2 Br1 108.66(4) . . ?
Br3 Mn2 Br1 109.42(4) . . ?
H1WA O1W H1WB 112.5(16) . . ?
Cl1 C1S Cl2 123.0(12) . . ?
Cl1 C1S H1SA 106.6 . . ?
Cl2 C1S H1SA 106.6 . . ?
Cl1 C1S H1SB 106.6 . . ?
Cl2 C1S H1SB 106.6 . . ?
H1SA C1S H1SB 106.5 . . ?
O3 P1 C3 112.3(2) . . ?
O3 P1 C15 109.2(2) . . ?
C3 P1 C15 104.2(2) . . ?
O3 P1 C2 104.1(2) . . ?
C3 P1 C2 110.3(2) . . ?
C15 P1 C2 116.9(3) . . ?
O2 P2 C7 111.4(2) . . ?
O2 P2 C8 110.3(2) . . ?
C7 P2 C8 105.2(2) . . ?
O2 P2 C11 102.5(2) . . ?
C7 P2 C11 111.0(2) . . ?
C8 P2 C11 116.5(3) . . ?
C6 O1 C4 120.7(3) . . ?
P2 O2 H1P 126(5) . . ?
P3 O2A H2P 125(4) . . ?
C2 C1 H5 109.5 . . ?
C2 C1 H6 109.5 . . ?
H5 C1 H6 109.5 . . ?
C2 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
H6 C1 H1 109.5 . . ?
C1 C2 C14 108.2(5) . . ?
C1 C2 C13 111.0(5) . . ?
C14 C2 C13 107.7(5) . . ?
C1 C2 P1 106.9(4) . . ?
C14 C2 P1 107.0(4) . . ?
C13 C2 P1 115.8(4) . . ?
C19 C3 C4 118.0(4) . . ?
C19 C3 P1 117.2(4) . . ?
C4 C3 P1 124.5(3) . . ?
O1 C4 C3 117.2(4) . . ?
O1 C4 C22 121.2(4) . . ?
C3 C4 C22 121.6(4) . . ?
O1 C6 C24 121.9(4) . . ?
O1 C6 C7 117.0(4) . . ?
C24 C6 C7 121.1(4) . . ?
C27 C7 C6 118.3(4) . . ?
C27 C7 P2 118.7(4) . . ?
C6 C7 P2 123.0(3) . . ?
C30 C8 C9 107.9(6) . . ?
C30 C8 C31 111.6(6) . . ?
C9 C8 C31 107.6(5) . . ?
C30 C8 P2 112.5(5) . . ?
C9 C8 P2 107.7(4) . . ?
C31 C8 P2 109.2(4) . . ?
C8 C9 H35 109.5 . . ?
C8 C9 H2 109.5 . . ?
H35 C9 H2 109.5 . . ?
C8 C9 H36 109.5 . . ?
H35 C9 H36 109.5 . . ?
H2 C9 H36 109.5 . . ?
C11 C10 H3 109.5 . . ?
C11 C10 H50 109.5 . . ?
H3 C10 H50 109.5 . . ?
C11 C10 H49 109.5 . . ?
H3 C10 H49 109.5 . . ?
H50 C10 H49 109.5 . . ?
C10 C11 C32 108.8(6) . . ?
C10 C11 C33 109.7(6) . . ?
C32 C11 C33 108.6(5) . . ?
C10 C11 P2 105.7(4) . . ?
C32 C11 P2 106.5(4) . . ?
C33 C11 P2 117.3(5) . . ?
C2 C13 H7 109.5 . . ?
C2 C13 H8 109.5 . . ?
H7 C13 H8 109.5 . . ?
C2 C13 H9 109.5 . . ?
H7 C13 H9 109.5 . . ?
H8 C13 H9 109.5 . . ?
C2 C14 H11 109.5 . . ?
C2 C14 H12 109.5 . . ?
H11 C14 H12 109.5 . . ?
C2 C14 H10 109.5 . . ?
H11 C14 H10 109.5 . . ?
H12 C14 H10 109.5 . . ?
C17 C15 C18 108.4(5) . . ?
C17 C15 C16 109.3(5) . . ?
C18 C15 C16 108.8(6) . . ?
C17 C15 P1 114.5(4) . . ?
C18 C15 P1 106.1(4) . . ?
C16 C15 P1 109.6(4) . . ?
C15 C16 H15 109.5 . . ?
C15 C16 H14 109.5 . . ?
H15 C16 H14 109.5 . . ?
C15 C16 H13 109.5 . . ?
H15 C16 H13 109.5 . . ?
H14 C16 H13 109.5 . . ?
C15 C17 H18 109.5 . . ?
C15 C17 H17 109.5 . . ?
H18 C17 H17 109.5 . . ?
C15 C17 H16 109.5 . . ?
H18 C17 H16 109.5 . . ?
H17 C17 H16 109.5 . . ?
C15 C18 H19 109.5 . . ?
C15 C18 H20 109.5 . . ?
H19 C18 H20 109.5 . . ?
C15 C18 H21 109.5 . . ?
H19 C18 H21 109.5 . . ?
H20 C18 H21 109.5 . . ?
C20 C19 C3 121.1(5) . . ?
C20 C19 H22 119.5 . . ?
C3 C19 H22 119.5 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H23 120.2 . . ?
C19 C20 H23 120.2 . . ?
C20 C21 C22 122.5(5) . . ?
C20 C21 H33 118.8 . . ?
C22 C21 H33 118.8 . . ?
C21 C22 C4 117.1(5) . . ?
C21 C22 C23 120.2(4) . . ?
C4 C22 C23 122.6(4) . . ?
C22 C23 C29 109.7(5) . . ?
C22 C23 C24 110.1(4) . . ?
C29 C23 C24 108.9(4) . . ?
C22 C23 C28 109.5(4) . . ?
C29 C23 C28 109.8(5) . . ?
C24 C23 C28 108.7(5) . . ?
C6 C24 C25 117.5(4) . . ?
C6 C24 C23 121.9(4) . . ?
C25 C24 C23 120.5(4) . . ?
C26 C25 C24 122.6(5) . . ?
C26 C25 H26 118.7 . . ?
C24 C25 H26 118.7 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H25 120.3 . . ?
C27 C26 H25 120.3 . . ?
C7 C27 C26 121.3(5) . . ?
C7 C27 H24 119.3 . . ?
C26 C27 H24 119.3 . . ?
C23 C28 H29 109.5 . . ?
C23 C28 H27 109.5 . . ?
H29 C28 H27 109.5 . . ?
C23 C28 H28 109.5 . . ?
H29 C28 H28 109.5 . . ?
H27 C28 H28 109.5 . . ?
C23 C29 H32 109.5 . . ?
C23 C29 H31 109.5 . . ?
H32 C29 H31 109.5 . . ?
C23 C29 H30 109.5 . . ?
H32 C29 H30 109.5 . . ?
H31 C29 H30 109.5 . . ?
C8 C30 H39 109.5 . . ?
C8 C30 H37 109.5 . . ?
H39 C30 H37 109.5 . . ?
C8 C30 H38 109.5 . . ?
H39 C30 H38 109.5 . . ?
H37 C30 H38 109.5 . . ?
C8 C31 H41 109.5 . . ?
C8 C31 H40 109.5 . . ?
H41 C31 H40 109.5 . . ?
C8 C31 H42 109.5 . . ?
H41 C31 H42 109.5 . . ?
H40 C31 H42 109.5 . . ?
C11 C32 H43 109.5 . . ?
C11 C32 H44 109.5 . . ?
H43 C32 H44 109.5 . . ?
C11 C32 H45 109.5 . . ?
H43 C32 H45 109.5 . . ?
H44 C32 H45 109.5 . . ?
C11 C33 H47 109.5 . . ?
C11 C33 H48 109.5 . . ?
H47 C33 H48 109.5 . . ?
C11 C33 H46 109.5 . . ?
H47 C33 H46 109.5 . . ?
H48 C33 H46 109.5 . . ?
O2A P3 C36 111.2(2) . . ?
O2A P3 C5 109.8(3) . . ?
C36 P3 C5 105.6(3) . . ?
O2A P3 C59 103.0(2) . . ?
C36 P3 C59 110.2(2) . . ?
C5 P3 C59 117.1(3) . . ?
O3A P4 C50 111.9(2) . . ?
O3A P4 C55 110.4(2) . . ?
C50 P4 C55 105.3(2) . . ?
O3A P4 C51 103.4(2) . . ?
C50 P4 C51 109.5(3) . . ?
C55 P4 C51 116.5(3) . . ?
C38 O1A C37 120.6(3) . . ?
C5 C34 H53 109.5 . . ?
C5 C34 H51 109.5 . . ?
H53 C34 H51 109.5 . . ?
C5 C34 H52 109.5 . . ?
H53 C34 H52 109.5 . . ?
H51 C34 H52 109.5 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44 C36 C37 118.1(4) . . ?
C44 C36 P3 117.7(4) . . ?
C37 C36 P3 124.1(3) . . ?
O1A C37 C41 121.3(4) . . ?
O1A C37 C36 116.9(4) . . ?
C41 C37 C36 121.7(4) . . ?
O1A C38 C39 122.2(4) . . ?
O1A C38 C50 116.5(4) . . ?
C39 C38 C50 121.2(4) . . ?
C47 C39 C38 117.7(4) . . ?
C47 C39 C40 119.7(4) . . ?
C38 C39 C40 122.5(4) . . ?
C39 C40 C41 110.6(4) . . ?
C39 C40 C46 110.3(4) . . ?
C41 C40 C46 108.4(4) . . ?
C39 C40 C45 109.2(4) . . ?
C41 C40 C45 109.5(4) . . ?
C46 C40 C45 108.8(4) . . ?
C37 C41 C42 117.1(4) . . ?
C37 C41 C40 122.6(4) . . ?
C42 C41 C40 120.2(4) . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 H56 119.2 . . ?
C41 C42 H56 119.2 . . ?
C42 C43 C44 120.5(5) . . ?
C42 C43 H55 119.7 . . ?
C44 C43 H55 119.7 . . ?
C43 C44 C36 120.9(5) . . ?
C43 C44 H54 119.5 . . ?
C36 C44 H54 119.5 . . ?
C40 C45 H59 109.5 . . ?
C40 C45 H58 109.5 . . ?
H59 C45 H58 109.5 . . ?
C40 C45 H57 109.5 . . ?
H59 C45 H57 109.5 . . ?
H58 C45 H57 109.5 . . ?
C40 C46 H61 109.5 . . ?
C40 C46 H62 109.5 . . ?
H61 C46 H62 109.5 . . ?
C40 C46 H60 109.5 . . ?
H61 C46 H60 109.5 . . ?
H62 C46 H60 109.5 . . ?
C48 C47 C39 121.8(5) . . ?
C48 C47 H83 119.1 . . ?
C39 C47 H83 119.1 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H63 120.1 . . ?
C49 C48 H63 120.1 . . ?
C48 C49 C50 121.9(5) . . ?
C48 C49 H82 119.1 . . ?
C50 C49 H82 119.1 . . ?
C49 C50 C38 117.6(4) . . ?
C49 C50 P4 118.3(4) . . ?
C38 C50 P4 124.0(4) . . ?
C54 C51 C52 109.0(5) . . ?
C54 C51 C53 109.5(5) . . ?
C52 C51 C53 107.8(5) . . ?
C54 C51 P4 107.4(4) . . ?
C52 C51 P4 106.7(4) . . ?
C53 C51 P4 116.3(4) . . ?
C51 C52 H65 109.5 . . ?
C51 C52 H64 109.5 . . ?
H65 C52 H64 109.5 . . ?
C51 C52 H66 109.5 . . ?
H65 C52 H66 109.5 . . ?
H64 C52 H66 109.5 . . ?
C51 C53 H67 109.5 . . ?
C51 C53 H68 109.5 . . ?
H67 C53 H68 109.5 . . ?
C51 C53 H69 109.5 . . ?
H67 C53 H69 109.5 . . ?
H68 C53 H69 109.5 . . ?
C51 C54 H71 109.5 . . ?
C51 C54 H70 109.5 . . ?
H71 C54 H70 109.5 . . ?
C51 C54 H72 109.5 . . ?
H71 C54 H72 109.5 . . ?
H70 C54 H72 109.5 . . ?
C57 C55 C56 110.9(6) . . ?
C57 C55 C58 109.2(5) . . ?
C56 C55 C58 107.6(5) . . ?
C57 C55 P4 109.4(4) . . ?
C56 C55 P4 105.6(4) . . ?
C58 C55 P4 114.1(4) . . ?
C55 C56 H74 109.5 . . ?
C55 C56 H73 109.5 . . ?
H74 C56 H73 109.5 . . ?
C55 C56 H75 109.5 . . ?
H74 C56 H75 109.5 . . ?
H73 C56 H75 109.5 . . ?
C55 C57 H77 109.5 . . ?
C55 C57 H76 109.5 . . ?
H77 C57 H76 109.5 . . ?
C55 C57 H78 109.5 . . ?
H77 C57 H78 109.5 . . ?
H76 C57 H78 109.5 . . ?
C55 C58 H79 109.5 . . ?
C55 C58 H80 109.5 . . ?
H79 C58 H80 109.5 . . ?
C55 C58 H81 109.5 . . ?
H79 C58 H81 109.5 . . ?
H80 C58 H81 109.5 . . ?
C60 C59 C61 107.4(6) . . ?
C60 C59 C62 107.0(5) . . ?
C61 C59 C62 109.4(6) . . ?
C60 C59 P3 119.6(5) . . ?
C61 C59 P3 106.8(4) . . ?
C62 C59 P3 106.3(4) . . ?
C59 C60 H86 109.5 . . ?
C59 C60 H84 109.5 . . ?
H86 C60 H84 109.5 . . ?
C59 C60 H85 109.5 . . ?
H86 C60 H85 109.5 . . ?
H84 C60 H85 109.5 . . ?
C59 C61 H88 109.5 . . ?
C59 C61 H89 109.5 . . ?
H88 C61 H89 109.5 . . ?
C59 C61 H87 109.5 . . ?
H88 C61 H87 109.5 . . ?
H89 C61 H87 109.5 . . ?
C59 C62 H90 109.5 . . ?
C59 C62 H92 109.5 . . ?
H90 C62 H92 109.5 . . ?
C59 C62 H91 109.5 . . ?
H90 C62 H91 109.5 . . ?
H92 C62 H91 109.5 . . ?
C5 C63 H63A 109.5 . . ?
C5 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C5 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
O3 P1 C2 C1 -77.0(4) . . . . ?
C3 P1 C2 C1 43.7(5) . . . . ?
C15 P1 C2 C1 162.5(4) . . . . ?
O3 P1 C2 C14 38.7(5) . . . . ?
C3 P1 C2 C14 159.4(4) . . . . ?
C15 P1 C2 C14 -81.9(5) . . . . ?
O3 P1 C2 C13 158.8(4) . . . . ?
C3 P1 C2 C13 -80.5(5) . . . . ?
C15 P1 C2 C13 38.3(5) . . . . ?
O3 P1 C3 C19 162.5(4) . . . . ?
C15 P1 C3 C19 -79.4(5) . . . . ?
C2 P1 C3 C19 46.8(5) . . . . ?
O3 P1 C3 C4 -23.4(5) . . . . ?
C15 P1 C3 C4 94.7(5) . . . . ?
C2 P1 C3 C4 -139.1(4) . . . . ?
C6 O1 C4 C3 172.6(4) . . . . ?
C6 O1 C4 C22 -9.6(6) . . . . ?
C19 C3 C4 O1 178.7(4) . . . . ?
P1 C3 C4 O1 4.6(6) . . . . ?
C19 C3 C4 C22 0.8(7) . . . . ?
P1 C3 C4 C22 -173.2(4) . . . . ?
C4 O1 C6 C24 6.6(6) . . . . ?
C4 O1 C6 C7 -171.4(4) . . . . ?
O1 C6 C7 C27 178.6(4) . . . . ?
C24 C6 C7 C27 0.6(7) . . . . ?
O1 C6 C7 P2 1.4(6) . . . . ?
C24 C6 C7 P2 -176.7(4) . . . . ?
O2 P2 C7 C27 154.7(4) . . . . ?
C8 P2 C7 C27 -85.7(5) . . . . ?
C11 P2 C7 C27 41.1(5) . . . . ?
O2 P2 C7 C6 -28.1(5) . . . . ?
C8 P2 C7 C6 91.5(4) . . . . ?
C11 P2 C7 C6 -141.7(4) . . . . ?
O2 P2 C8 C30 -168.2(5) . . . . ?
C7 P2 C8 C30 71.5(5) . . . . ?
C11 P2 C8 C30 -51.9(6) . . . . ?
O2 P2 C8 C9 73.0(4) . . . . ?
C7 P2 C8 C9 -47.3(5) . . . . ?
C11 P2 C8 C9 -170.7(4) . . . . ?
O2 P2 C8 C31 -43.6(5) . . . . ?
C7 P2 C8 C31 -163.9(5) . . . . ?
C11 P2 C8 C31 72.7(5) . . . . ?
O2 P2 C11 C10 -71.9(5) . . . . ?
C7 P2 C11 C10 47.2(5) . . . . ?
C8 P2 C11 C10 167.6(4) . . . . ?
O2 P2 C11 C32 43.7(5) . . . . ?
C7 P2 C11 C32 162.8(4) . . . . ?
C8 P2 C11 C32 -76.8(5) . . . . ?
O2 P2 C11 C33 165.6(5) . . . . ?
C7 P2 C11 C33 -75.4(5) . . . . ?
C8 P2 C11 C33 45.0(6) . . . . ?
O3 P1 C15 C17 178.5(4) . . . . ?
C3 P1 C15 C17 58.3(5) . . . . ?
C2 P1 C15 C17 -63.8(5) . . . . ?
O3 P1 C15 C18 58.9(4) . . . . ?
C3 P1 C15 C18 -61.3(4) . . . . ?
C2 P1 C15 C18 176.7(4) . . . . ?
O3 P1 C15 C16 -58.4(5) . . . . ?
C3 P1 C15 C16 -178.5(5) . . . . ?
C2 P1 C15 C16 59.4(6) . . . . ?
C4 C3 C19 C20 -1.8(8) . . . . ?
P1 C3 C19 C20 172.7(5) . . . . ?
C3 C19 C20 C21 0.5(9) . . . . ?
C19 C20 C21 C22 1.9(10) . . . . ?
C20 C21 C22 C4 -2.7(8) . . . . ?
C20 C21 C22 C23 -179.7(5) . . . . ?
O1 C4 C22 C21 -176.4(4) . . . . ?
C3 C4 C22 C21 1.3(7) . . . . ?
O1 C4 C22 C23 0.4(7) . . . . ?
C3 C4 C22 C23 178.2(5) . . . . ?
C21 C22 C23 C29 66.9(6) . . . . ?
C4 C22 C23 C29 -109.9(5) . . . . ?
C21 C22 C23 C24 -173.2(5) . . . . ?
C4 C22 C23 C24 10.0(6) . . . . ?
C21 C22 C23 C28 -53.7(7) . . . . ?
C4 C22 C23 C28 129.5(5) . . . . ?
O1 C6 C24 C25 -178.6(4) . . . . ?
C7 C6 C24 C25 -0.6(7) . . . . ?
O1 C6 C24 C23 5.5(7) . . . . ?
C7 C6 C24 C23 -176.6(4) . . . . ?
C22 C23 C24 C6 -12.9(6) . . . . ?
C29 C23 C24 C6 107.5(6) . . . . ?
C28 C23 C24 C6 -132.9(5) . . . . ?
C22 C23 C24 C25 171.3(5) . . . . ?
C29 C23 C24 C25 -68.3(6) . . . . ?
C28 C23 C24 C25 51.3(6) . . . . ?
C6 C24 C25 C26 0.6(8) . . . . ?
C23 C24 C25 C26 176.6(5) . . . . ?
C24 C25 C26 C27 -0.6(9) . . . . ?
C6 C7 C27 C26 -0.5(8) . . . . ?
P2 C7 C27 C26 176.9(4) . . . . ?
C25 C26 C27 C7 0.5(9) . . . . ?
C34 C5 P3 O2A 166.3(6) . . . . ?
C35 C5 P3 O2A -72.9(5) . . . . ?
C63 C5 P3 O2A 41.8(6) . . . . ?
C34 C5 P3 C36 -73.6(7) . . . . ?
C35 C5 P3 C36 47.2(5) . . . . ?
C63 C5 P3 C36 161.8(5) . . . . ?
C34 C5 P3 C59 49.5(7) . . . . ?
C35 C5 P3 C59 170.3(4) . . . . ?
C63 C5 P3 C59 -75.1(6) . . . . ?
O2A P3 C36 C44 -157.4(4) . . . . ?
C5 P3 C36 C44 83.5(4) . . . . ?
C59 P3 C36 C44 -43.9(5) . . . . ?
O2A P3 C36 C37 27.9(5) . . . . ?
C5 P3 C36 C37 -91.2(5) . . . . ?
C59 P3 C36 C37 141.4(4) . . . . ?
C38 O1A C37 C41 0.9(7) . . . . ?
C38 O1A C37 C36 179.3(4) . . . . ?
C44 C36 C37 O1A -177.8(4) . . . . ?
P3 C36 C37 O1A -3.1(6) . . . . ?
C44 C36 C37 C41 0.5(7) . . . . ?
P3 C36 C37 C41 175.2(4) . . . . ?
C37 O1A C38 C39 0.9(7) . . . . ?
C37 O1A C38 C50 179.0(4) . . . . ?
O1A C38 C39 C47 178.1(4) . . . . ?
C50 C38 C39 C47 0.1(7) . . . . ?
O1A C38 C39 C40 -3.3(7) . . . . ?
C50 C38 C39 C40 178.8(4) . . . . ?
C47 C39 C40 C41 -178.0(4) . . . . ?
C38 C39 C40 C41 3.4(7) . . . . ?
C47 C39 C40 C46 62.1(6) . . . . ?
C38 C39 C40 C46 -116.6(5) . . . . ?
C47 C39 C40 C45 -57.4(6) . . . . ?
C38 C39 C40 C45 123.9(5) . . . . ?
O1A C37 C41 C42 178.5(4) . . . . ?
C36 C37 C41 C42 0.2(7) . . . . ?
O1A C37 C41 C40 -0.4(7) . . . . ?
C36 C37 C41 C40 -178.7(4) . . . . ?
C39 C40 C41 C37 -1.6(7) . . . . ?
C46 C40 C41 C37 119.5(5) . . . . ?
C45 C40 C41 C37 -121.9(5) . . . . ?
C39 C40 C41 C42 179.6(4) . . . . ?
C46 C40 C41 C42 -59.4(6) . . . . ?
C45 C40 C41 C42 59.2(6) . . . . ?
C37 C41 C42 C43 0.0(8) . . . . ?
C40 C41 C42 C43 178.9(5) . . . . ?
C41 C42 C43 C44 -0.9(9) . . . . ?
C42 C43 C44 C36 1.6(9) . . . . ?
C37 C36 C44 C43 -1.4(8) . . . . ?
P3 C36 C44 C43 -176.5(4) . . . . ?
C38 C39 C47 C48 -0.3(8) . . . . ?
C40 C39 C47 C48 -179.0(5) . . . . ?
C39 C47 C48 C49 0.7(9) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C48 C49 C50 C38 0.6(8) . . . . ?
C48 C49 C50 P4 -177.0(5) . . . . ?
O1A C38 C50 C49 -178.3(4) . . . . ?
C39 C38 C50 C49 -0.2(7) . . . . ?
O1A C38 C50 P4 -0.8(6) . . . . ?
C39 C38 C50 P4 177.2(4) . . . . ?
O3A P4 C50 C49 -159.9(4) . . . . ?
C55 P4 C50 C49 80.2(5) . . . . ?
C51 P4 C50 C49 -45.8(5) . . . . ?
O3A P4 C50 C38 22.7(5) . . . . ?
C55 P4 C50 C38 -97.3(4) . . . . ?
C51 P4 C50 C38 136.7(4) . . . . ?
O3A P4 C51 C54 79.2(4) . . . . ?
C50 P4 C51 C54 -40.2(5) . . . . ?
C55 P4 C51 C54 -159.5(4) . . . . ?
O3A P4 C51 C52 -37.5(5) . . . . ?
C50 P4 C51 C52 -156.9(4) . . . . ?
C55 P4 C51 C52 83.8(5) . . . . ?
O3A P4 C51 C53 -157.8(5) . . . . ?
C50 P4 C51 C53 82.8(5) . . . . ?
C55 P4 C51 C53 -36.5(6) . . . . ?
O3A P4 C55 C57 57.7(5) . . . . ?
C50 P4 C55 C57 178.7(5) . . . . ?
C51 P4 C55 C57 -59.8(6) . . . . ?
O3A P4 C55 C56 -61.6(4) . . . . ?
C50 P4 C55 C56 59.3(4) . . . . ?
C51 P4 C55 C56 -179.2(4) . . . . ?
O3A P4 C55 C58 -179.6(4) . . . . ?
C50 P4 C55 C58 -58.6(5) . . . . ?
C51 P4 C55 C58 62.9(5) . . . . ?
O2A P3 C59 C60 -169.2(5) . . . . ?
C36 P3 C59 C60 72.1(6) . . . . ?
C5 P3 C59 C60 -48.6(6) . . . . ?
O2A P3 C59 C61 68.7(5) . . . . ?
C36 P3 C59 C61 -50.0(5) . . . . ?
C5 P3 C59 C61 -170.7(5) . . . . ?
O2A P3 C59 C62 -48.1(5) . . . . ?
C36 P3 C59 C62 -166.8(5) . . . . ?
C5 P3 C59 C62 72.5(5) . . . . ?

_refine_diff_density_max         0.922
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_5_ib47pr
_database_code_depnum_ccdc_archive 'CCDC 1984720'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) bromide with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(di-tert-butylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H49 Br2 Mn O3 P2'
_chemical_formula_sum            'C31 H49 Br2 Mn O3 P2'
_chemical_formula_weight         746.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.9082(6)
_cell_length_b                   17.4243(7)
_cell_length_c                   17.2561(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.635(2)
_cell_angle_gamma                90
_cell_volume                     3464.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9971
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.39

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.809
_shelx_estimated_absorpt_T_min   0.284
_shelx_estimated_absorpt_T_max   0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30660
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         30.076
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8942
_reflns_number_gt                6334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+3.6748P] 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         8942
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003

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 0.92420(5) 0.25009(3) 0.45980(3) 0.07730(18) Uani 1 1 d . . . . .
Br2 Br 1.02527(4) 0.20019(2) 0.25825(3) 0.06026(15) Uani 1 1 d . . . . .
Mn1 Mn 0.96873(4) 0.30571(3) 0.33847(3) 0.03935(14) Uani 1 1 d . . . . .
P1 P 1.17686(7) 0.44522(5) 0.35755(6) 0.0389(2) Uani 1 1 d . . . . .
P2 P 0.74321(6) 0.38377(4) 0.20958(5) 0.03081(18) Uani 1 1 d . . . . .
O1 O 1.0804(2) 0.39383(15) 0.36679(16) 0.0473(6) Uani 1 1 d . . . . .
O2 O 1.00127(17) 0.39180(12) 0.19108(13) 0.0324(5) Uani 1 1 d . . . . .
O3 O 0.83630(18) 0.37638(13) 0.28625(13) 0.0381(5) Uani 1 1 d . . . . .
C1 C 1.1738(3) 0.46355(19) 0.2544(2) 0.0394(8) Uani 1 1 d . . . . .
H31 H 1.1211 0.5074 0.2505 0.047 Uiso 1 1 calc R U . . .
C2 C 1.1036(3) 0.42722(17) 0.1853(2) 0.0339(7) Uani 1 1 d . . . . .
C3 C 0.9175(3) 0.37647(16) 0.12006(19) 0.0305(6) Uani 1 1 d . . . . .
C4 C 0.8003(3) 0.36942(17) 0.12302(19) 0.0323(6) Uani 1 1 d . . . . .
C5 C 0.6315(3) 0.3091(2) 0.2122(2) 0.0468(9) Uani 1 1 d . . . . .
C6 C 0.5071(3) 0.3265(3) 0.1650(3) 0.0585(11) Uani 1 1 d . . . . .
H2 H 0.4578 0.2840 0.1694 0.088 Uiso 1 1 calc R U . . .
H3 H 0.5054 0.3347 0.1097 0.088 Uiso 1 1 calc R U . . .
H1 H 0.4800 0.3718 0.1863 0.088 Uiso 1 1 calc R U . . .
C7 C 0.6723(4) 0.2328(2) 0.1830(4) 0.0712(14) Uani 1 1 d . . . . .
H5 H 0.6275 0.1912 0.1962 0.107 Uiso 1 1 calc R U . . .
H4 H 0.7529 0.2249 0.2087 0.107 Uiso 1 1 calc R U . . .
H6 H 0.6619 0.2348 0.1260 0.107 Uiso 1 1 calc R U . . .
C8 C 0.6308(4) 0.3001(3) 0.3004(3) 0.0719(14) Uani 1 1 d . . . . .
H7 H 0.6082 0.3477 0.3200 0.108 Uiso 1 1 calc R U . . .
H9 H 0.7070 0.2862 0.3312 0.108 Uiso 1 1 calc R U . . .
H8 H 0.5767 0.2607 0.3054 0.108 Uiso 1 1 calc R U . . .
C9 C 0.6876(3) 0.4832(2) 0.2004(2) 0.0424(8) Uani 1 1 d . . . . .
C10 C 0.6382(5) 0.5014(3) 0.2729(3) 0.0759(15) Uani 1 1 d . . . . .
H12 H 0.6204 0.5551 0.2731 0.114 Uiso 1 1 calc R U . . .
H10 H 0.6946 0.4884 0.3215 0.114 Uiso 1 1 calc R U . . .
H11 H 0.5688 0.4720 0.2691 0.114 Uiso 1 1 calc R U . . .
C11 C 0.7942(4) 0.5340(2) 0.2049(3) 0.0666(12) Uani 1 1 d . . . . .
H14 H 0.8243 0.5243 0.1592 0.100 Uiso 1 1 calc R U . . .
H15 H 0.8527 0.5224 0.2530 0.100 Uiso 1 1 calc R U . . .
H13 H 0.7724 0.5870 0.2054 0.100 Uiso 1 1 calc R U . . .
C12 C 0.5980(4) 0.5012(2) 0.1220(3) 0.0613(11) Uani 1 1 d . . . . .
H16 H 0.5717 0.5532 0.1232 0.092 Uiso 1 1 calc R U . . .
H17 H 0.5332 0.4669 0.1158 0.092 Uiso 1 1 calc R U . . .
H18 H 0.6327 0.4948 0.0779 0.092 Uiso 1 1 calc R U . . .
C13 C 0.7180(3) 0.3543(2) 0.0510(2) 0.0418(8) Uani 1 1 d . . . . .
H19 H 0.6405 0.3492 0.0517 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7469(3) 0.3469(2) -0.0200(2) 0.0504(9) Uani 1 1 d . . . . .
H30 H 0.6904 0.3369 -0.0670 0.060 Uiso 1 1 calc R U . . .
C15 C 0.8625(3) 0.3546(2) -0.0209(2) 0.0479(9) Uani 1 1 d . . . . .
H29 H 0.8826 0.3507 -0.0695 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9482(3) 0.36770(17) 0.0478(2) 0.0361(7) Uani 1 1 d . . . . .
C17 C 1.0770(3) 0.3699(2) 0.0487(2) 0.0445(8) Uani 1 1 d . . . . .
C18 C 1.1364(3) 0.42523(19) 0.1132(2) 0.0398(8) Uani 1 1 d . . . . .
C19 C 1.2303(3) 0.4710(2) 0.1065(3) 0.0556(10) Uani 1 1 d . . . . .
H22 H 1.2519 0.4719 0.0584 0.067 Uiso 1 1 calc R U . . .
C20 C 1.2911(3) 0.5143(3) 0.1694(3) 0.0610(11) Uani 1 1 d . . . . .
H21 H 1.3494 0.5472 0.1626 0.073 Uiso 1 1 calc R U . . .
C21 C 1.2659(3) 0.5090(2) 0.2420(3) 0.0551(10) Uani 1 1 d . . . . .
H20 H 1.3110 0.5364 0.2849 0.066 Uiso 1 1 calc R U . . .
C22 C 1.0952(4) 0.3910(3) -0.0335(3) 0.0702(13) Uani 1 1 d . . . . .
H23 H 1.0610 0.4403 -0.0495 0.105 Uiso 1 1 calc R U . . .
H25 H 1.0591 0.3530 -0.0721 0.105 Uiso 1 1 calc R U . . .
H24 H 1.1768 0.3930 -0.0303 0.105 Uiso 1 1 calc R U . . .
C23 C 1.1295(4) 0.2891(2) 0.0724(3) 0.0646(12) Uani 1 1 d . . . . .
H28 H 1.2096 0.2889 0.0711 0.097 Uiso 1 1 calc R U . . .
H26 H 1.0877 0.2517 0.0352 0.097 Uiso 1 1 calc R U . . .
H27 H 1.1236 0.2767 0.1254 0.097 Uiso 1 1 calc R U . . .
C24 C 1.3142(3) 0.3912(2) 0.3988(2) 0.0498(9) Uani 1 1 d . . . . .
C25 C 1.3146(4) 0.3247(3) 0.3412(3) 0.0667(12) Uani 1 1 d . . . . .
H32 H 1.3759 0.2897 0.3649 0.100 Uiso 1 1 calc R U . . .
H34 H 1.3266 0.3442 0.2919 0.100 Uiso 1 1 calc R U . . .
H33 H 1.2414 0.2984 0.3308 0.100 Uiso 1 1 calc R U . . .
C26 C 1.4268(4) 0.4361(3) 0.4086(4) 0.0809(16) Uani 1 1 d . . . . .
H35 H 1.4268 0.4792 0.4432 0.121 Uiso 1 1 calc R U . . .
H37 H 1.4329 0.4539 0.3572 0.121 Uiso 1 1 calc R U . . .
H36 H 1.4915 0.4034 0.4316 0.121 Uiso 1 1 calc R U . . .
C27 C 1.3091(5) 0.3581(3) 0.4795(3) 0.0856(16) Uani 1 1 d . . . . .
H39 H 1.2344 0.3352 0.4750 0.128 Uiso 1 1 calc R U . . .
H40 H 1.3214 0.3984 0.5187 0.128 Uiso 1 1 calc R U . . .
H38 H 1.3684 0.3198 0.4957 0.128 Uiso 1 1 calc R U . . .
C28 C 1.1638(4) 0.5369(2) 0.4093(3) 0.0584(11) Uani 1 1 d . . . . .
C29 C 1.0441(5) 0.5661(3) 0.3709(4) 0.0931(19) Uani 1 1 d . . . . .
H43 H 1.0267 0.6088 0.4010 0.140 Uiso 1 1 calc R U . . .
H41 H 0.9886 0.5259 0.3699 0.140 Uiso 1 1 calc R U . . .
H42 H 1.0403 0.5823 0.3171 0.140 Uiso 1 1 calc R U . . .
C30 C 1.1692(7) 0.5181(4) 0.4976(4) 0.115(3) Uani 1 1 d . . . . .
H45 H 1.1438 0.5618 0.5225 0.173 Uiso 1 1 calc R U . . .
H46 H 1.2476 0.5056 0.5253 0.173 Uiso 1 1 calc R U . . .
H44 H 1.1196 0.4751 0.4999 0.173 Uiso 1 1 calc R U . . .
C31 C 1.2542(6) 0.5989(4) 0.4094(6) 0.130(3) Uani 1 1 d . . . . .
H47 H 1.2409 0.6208 0.3568 0.196 Uiso 1 1 calc R U . . .
H48 H 1.3304 0.5766 0.4243 0.196 Uiso 1 1 calc R U . . .
H49 H 1.2483 0.6382 0.4471 0.196 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 Mn1 2.4831(7) . ?
Br2 Mn1 2.4942(7) . ?
Mn1 O1 2.009(2) . ?
Mn1 O3 2.024(2) . ?
P1 O1 1.496(2) . ?
P1 C1 1.800(4) . ?
P1 C28 1.856(4) . ?
P1 C24 1.865(4) . ?
P2 O3 1.502(2) . ?
P2 C4 1.808(3) . ?
P2 C9 1.847(3) . ?
P2 C5 1.870(3) . ?
O2 C2 1.392(4) . ?
O2 C3 1.397(4) . ?
C1 C21 1.413(5) . ?
C1 C2 1.421(5) . ?
C1 H31 0.9800 . ?
C2 C18 1.394(5) . ?
C3 C16 1.393(5) . ?
C3 C4 1.414(4) . ?
C4 C13 1.400(4) . ?
C5 C6 1.530(5) . ?
C5 C8 1.532(6) . ?
C5 C7 1.544(6) . ?
C6 H2 0.9600 . ?
C6 H3 0.9600 . ?
C6 H1 0.9600 . ?
C7 H5 0.9600 . ?
C7 H4 0.9600 . ?
C7 H6 0.9600 . ?
C8 H7 0.9600 . ?
C8 H9 0.9600 . ?
C8 H8 0.9600 . ?
C9 C12 1.529(5) . ?
C9 C11 1.534(6) . ?
C9 C10 1.543(6) . ?
C10 H12 0.9600 . ?
C10 H10 0.9600 . ?
C10 H11 0.9600 . ?
C11 H14 0.9600 . ?
C11 H15 0.9600 . ?
C11 H13 0.9600 . ?
C12 H16 0.9600 . ?
C12 H17 0.9600 . ?
C12 H18 0.9600 . ?
C13 C14 1.360(5) . ?
C13 H19 0.9300 . ?
C14 C15 1.386(5) . ?
C14 H30 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H29 0.9300 . ?
C16 C17 1.531(5) . ?
C17 C18 1.507(5) . ?
C17 C22 1.533(6) . ?
C17 C23 1.553(5) . ?
C18 C19 1.402(5) . ?
C19 C20 1.369(6) . ?
C19 H22 0.9300 . ?
C20 C21 1.362(7) . ?
C20 H21 0.9300 . ?
C21 H20 0.9300 . ?
C22 H23 0.9600 . ?
C22 H25 0.9600 . ?
C22 H24 0.9600 . ?
C23 H28 0.9600 . ?
C23 H26 0.9600 . ?
C23 H27 0.9600 . ?
C24 C27 1.524(7) . ?
C24 C25 1.527(6) . ?
C24 C26 1.524(6) . ?
C25 H32 0.9600 . ?
C25 H34 0.9600 . ?
C25 H33 0.9600 . ?
C26 H35 0.9600 . ?
C26 H37 0.9600 . ?
C26 H36 0.9600 . ?
C27 H39 0.9600 . ?
C27 H40 0.9600 . ?
C27 H38 0.9600 . ?
C28 C29 1.501(6) . ?
C28 C31 1.525(7) . ?
C28 C30 1.543(8) . ?
C29 H43 0.9600 . ?
C29 H41 0.9600 . ?
C29 H42 0.9600 . ?
C30 H45 0.9600 . ?
C30 H46 0.9600 . ?
C30 H44 0.9600 . ?
C31 H47 0.9600 . ?
C31 H48 0.9600 . ?
C31 H49 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 92.11(10) . . ?
O1 Mn1 Br1 111.25(8) . . ?
O3 Mn1 Br1 107.72(7) . . ?
O1 Mn1 Br2 116.32(8) . . ?
O3 Mn1 Br2 119.38(7) . . ?
Br1 Mn1 Br2 108.99(3) . . ?
O1 P1 C1 112.78(15) . . ?
O1 P1 C28 107.69(18) . . ?
C1 P1 C28 109.9(2) . . ?
O1 P1 C24 106.26(17) . . ?
C1 P1 C24 105.28(17) . . ?
C28 P1 C24 115.01(18) . . ?
O3 P2 C4 111.59(13) . . ?
O3 P2 C9 108.96(15) . . ?
C4 P2 C9 105.09(16) . . ?
O3 P2 C5 106.87(15) . . ?
C4 P2 C5 110.03(17) . . ?
C9 P2 C5 114.37(17) . . ?
P1 O1 Mn1 155.52(18) . . ?
C2 O2 C3 117.8(2) . . ?
P2 O3 Mn1 139.74(15) . . ?
C21 C1 C2 115.9(3) . . ?
C21 C1 P1 115.3(3) . . ?
C2 C1 P1 127.7(2) . . ?
C21 C1 H31 93.4 . . ?
C2 C1 H31 93.4 . . ?
P1 C1 H31 93.4 . . ?
O2 C2 C18 120.1(3) . . ?
O2 C2 C1 118.5(3) . . ?
C18 C2 C1 121.5(3) . . ?
C16 C3 O2 121.0(3) . . ?
C16 C3 C4 120.5(3) . . ?
O2 C3 C4 118.5(3) . . ?
C13 C4 C3 117.4(3) . . ?
C13 C4 P2 115.7(2) . . ?
C3 C4 P2 126.7(2) . . ?
C6 C5 C8 107.6(3) . . ?
C6 C5 C7 109.8(4) . . ?
C8 C5 C7 108.5(4) . . ?
C6 C5 P2 116.6(3) . . ?
C8 C5 P2 106.1(3) . . ?
C7 C5 P2 107.9(3) . . ?
C5 C6 H2 109.5 . . ?
C5 C6 H3 109.5 . . ?
H2 C6 H3 109.5 . . ?
C5 C6 H1 109.5 . . ?
H2 C6 H1 109.5 . . ?
H3 C6 H1 109.5 . . ?
C5 C7 H5 109.5 . . ?
C5 C7 H4 109.5 . . ?
H5 C7 H4 109.5 . . ?
C5 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
C5 C8 H7 109.5 . . ?
C5 C8 H9 109.5 . . ?
H7 C8 H9 109.5 . . ?
C5 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
H9 C8 H8 109.5 . . ?
C12 C9 C11 108.1(4) . . ?
C12 C9 C10 110.5(3) . . ?
C11 C9 C10 108.7(4) . . ?
C12 C9 P2 115.1(3) . . ?
C11 C9 P2 105.2(3) . . ?
C10 C9 P2 109.0(3) . . ?
C9 C10 H12 109.5 . . ?
C9 C10 H10 109.5 . . ?
H12 C10 H10 109.5 . . ?
C9 C10 H11 109.5 . . ?
H12 C10 H11 109.5 . . ?
H10 C10 H11 109.5 . . ?
C9 C11 H14 109.5 . . ?
C9 C11 H15 109.5 . . ?
H14 C11 H15 109.5 . . ?
C9 C11 H13 109.5 . . ?
H14 C11 H13 109.5 . . ?
H15 C11 H13 109.5 . . ?
C9 C12 H16 109.5 . . ?
C9 C12 H17 109.5 . . ?
H16 C12 H17 109.5 . . ?
C9 C12 H18 109.5 . . ?
H16 C12 H18 109.5 . . ?
H17 C12 H18 109.5 . . ?
C14 C13 C4 122.5(3) . . ?
C14 C13 H19 118.7 . . ?
C4 C13 H19 118.7 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H30 120.7 . . ?
C15 C14 H30 120.7 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H29 119.0 . . ?
C14 C15 H29 119.0 . . ?
C15 C16 C3 119.0(3) . . ?
C15 C16 C17 122.4(3) . . ?
C3 C16 C17 118.5(3) . . ?
C18 C17 C22 112.4(3) . . ?
C18 C17 C16 107.8(3) . . ?
C22 C17 C16 111.8(3) . . ?
C18 C17 C23 107.7(3) . . ?
C22 C17 C23 108.6(3) . . ?
C16 C17 C23 108.4(3) . . ?
C2 C18 C19 117.9(4) . . ?
C2 C18 C17 119.3(3) . . ?
C19 C18 C17 122.6(3) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H22 119.3 . . ?
C18 C19 H22 119.3 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H21 120.1 . . ?
C19 C20 H21 120.1 . . ?
C20 C21 C1 122.5(4) . . ?
C20 C21 H20 118.8 . . ?
C1 C21 H20 118.8 . . ?
C17 C22 H23 109.5 . . ?
C17 C22 H25 109.5 . . ?
H23 C22 H25 109.5 . . ?
C17 C22 H24 109.5 . . ?
H23 C22 H24 109.5 . . ?
H25 C22 H24 109.5 . . ?
C17 C23 H28 109.5 . . ?
C17 C23 H26 109.5 . . ?
H28 C23 H26 109.5 . . ?
C17 C23 H27 109.5 . . ?
H28 C23 H27 109.5 . . ?
H26 C23 H27 109.5 . . ?
C27 C24 C25 108.3(4) . . ?
C27 C24 C26 109.2(4) . . ?
C25 C24 C26 108.3(4) . . ?
C27 C24 P1 107.9(3) . . ?
C25 C24 P1 106.4(3) . . ?
C26 C24 P1 116.5(3) . . ?
C24 C25 H32 109.5 . . ?
C24 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
C24 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
H34 C25 H33 109.5 . . ?
C24 C26 H35 109.5 . . ?
C24 C26 H37 109.5 . . ?
H35 C26 H37 109.5 . . ?
C24 C26 H36 109.5 . . ?
H35 C26 H36 109.5 . . ?
H37 C26 H36 109.5 . . ?
C24 C27 H39 109.5 . . ?
C24 C27 H40 109.5 . . ?
H39 C27 H40 109.5 . . ?
C24 C27 H38 109.5 . . ?
H39 C27 H38 109.5 . . ?
H40 C27 H38 109.5 . . ?
C29 C28 C31 110.6(5) . . ?
C29 C28 C30 107.8(5) . . ?
C31 C28 C30 107.2(5) . . ?
C29 C28 P1 105.3(3) . . ?
C31 C28 P1 117.7(4) . . ?
C30 C28 P1 107.7(3) . . ?
C28 C29 H43 109.5 . . ?
C28 C29 H41 109.5 . . ?
H43 C29 H41 109.5 . . ?
C28 C29 H42 109.5 . . ?
H43 C29 H42 109.5 . . ?
H41 C29 H42 109.5 . . ?
C28 C30 H45 109.5 . . ?
C28 C30 H46 109.5 . . ?
H45 C30 H46 109.5 . . ?
C28 C30 H44 109.5 . . ?
H45 C30 H44 109.5 . . ?
H46 C30 H44 109.5 . . ?
C28 C31 H47 109.5 . . ?
C28 C31 H48 109.5 . . ?
H47 C31 H48 109.5 . . ?
C28 C31 H49 109.5 . . ?
H47 C31 H49 109.5 . . ?
H48 C31 H49 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
C1 P1 O1 Mn1 37.2(5) . . . . ?
C28 P1 O1 Mn1 158.6(4) . . . . ?
C24 P1 O1 Mn1 -77.7(4) . . . . ?
C4 P2 O3 Mn1 -46.9(3) . . . . ?
C9 P2 O3 Mn1 -162.5(2) . . . . ?
C5 P2 O3 Mn1 73.4(2) . . . . ?
O1 P1 C1 C21 -177.3(3) . . . . ?
C28 P1 C1 C21 62.5(3) . . . . ?
C24 P1 C1 C21 -61.9(3) . . . . ?
O1 P1 C1 C2 -9.7(4) . . . . ?
C28 P1 C1 C2 -129.8(3) . . . . ?
C24 P1 C1 C2 105.8(3) . . . . ?
C3 O2 C2 C18 -19.7(4) . . . . ?
C3 O2 C2 C1 161.6(3) . . . . ?
C21 C1 C2 O2 -170.0(3) . . . . ?
P1 C1 C2 O2 22.4(4) . . . . ?
C21 C1 C2 C18 11.3(5) . . . . ?
P1 C1 C2 C18 -156.3(3) . . . . ?
C2 O2 C3 C16 24.8(4) . . . . ?
C2 O2 C3 C4 -155.6(3) . . . . ?
C16 C3 C4 C13 -0.7(4) . . . . ?
O2 C3 C4 C13 179.8(3) . . . . ?
C16 C3 C4 P2 -176.5(2) . . . . ?
O2 C3 C4 P2 3.9(4) . . . . ?
O3 P2 C4 C13 163.2(2) . . . . ?
C9 P2 C4 C13 -78.8(3) . . . . ?
C5 P2 C4 C13 44.8(3) . . . . ?
O3 P2 C4 C3 -20.9(3) . . . . ?
C9 P2 C4 C3 97.1(3) . . . . ?
C5 P2 C4 C3 -139.3(3) . . . . ?
O3 P2 C5 C6 152.1(3) . . . . ?
C4 P2 C5 C6 -86.5(3) . . . . ?
C9 P2 C5 C6 31.5(4) . . . . ?
O3 P2 C5 C8 32.3(3) . . . . ?
C4 P2 C5 C8 153.7(3) . . . . ?
C9 P2 C5 C8 -88.3(3) . . . . ?
O3 P2 C5 C7 -83.8(3) . . . . ?
C4 P2 C5 C7 37.5(3) . . . . ?
C9 P2 C5 C7 155.5(3) . . . . ?
O3 P2 C9 C12 175.8(3) . . . . ?
C4 P2 C9 C12 56.1(3) . . . . ?
C5 P2 C9 C12 -64.7(3) . . . . ?
O3 P2 C9 C11 56.9(3) . . . . ?
C4 P2 C9 C11 -62.8(3) . . . . ?
C5 P2 C9 C11 176.4(3) . . . . ?
O3 P2 C9 C10 -59.5(3) . . . . ?
C4 P2 C9 C10 -179.2(3) . . . . ?
C5 P2 C9 C10 60.0(3) . . . . ?
C3 C4 C13 C14 -0.4(5) . . . . ?
P2 C4 C13 C14 175.9(3) . . . . ?
C4 C13 C14 C15 0.0(6) . . . . ?
C13 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C3 -2.5(5) . . . . ?
C14 C15 C16 C17 175.0(3) . . . . ?
O2 C3 C16 C15 -178.4(3) . . . . ?
C4 C3 C16 C15 2.1(5) . . . . ?
O2 C3 C16 C17 4.0(4) . . . . ?
C4 C3 C16 C17 -175.5(3) . . . . ?
C15 C16 C17 C18 148.8(3) . . . . ?
C3 C16 C17 C18 -33.7(4) . . . . ?
C15 C16 C17 C22 24.9(5) . . . . ?
C3 C16 C17 C22 -157.6(3) . . . . ?
C15 C16 C17 C23 -94.9(4) . . . . ?
C3 C16 C17 C23 82.6(4) . . . . ?
O2 C2 C18 C19 170.8(3) . . . . ?
C1 C2 C18 C19 -10.5(5) . . . . ?
O2 C2 C18 C17 -14.3(4) . . . . ?
C1 C2 C18 C17 164.4(3) . . . . ?
C22 C17 C18 C2 162.6(3) . . . . ?
C16 C17 C18 C2 39.0(4) . . . . ?
C23 C17 C18 C2 -77.8(4) . . . . ?
C22 C17 C18 C19 -22.7(5) . . . . ?
C16 C17 C18 C19 -146.3(3) . . . . ?
C23 C17 C18 C19 96.9(4) . . . . ?
C2 C18 C19 C20 2.3(5) . . . . ?
C17 C18 C19 C20 -172.5(4) . . . . ?
C18 C19 C20 C21 4.8(6) . . . . ?
C19 C20 C21 C1 -3.9(7) . . . . ?
C2 C1 C21 C20 -4.0(6) . . . . ?
P1 C1 C21 C20 165.2(3) . . . . ?
O1 P1 C24 C27 -47.4(4) . . . . ?
C1 P1 C24 C27 -167.2(3) . . . . ?
C28 P1 C24 C27 71.7(4) . . . . ?
O1 P1 C24 C25 68.6(3) . . . . ?
C1 P1 C24 C25 -51.2(3) . . . . ?
C28 P1 C24 C25 -172.3(3) . . . . ?
O1 P1 C24 C26 -170.5(4) . . . . ?
C1 P1 C24 C26 69.6(4) . . . . ?
C28 P1 C24 C26 -51.5(4) . . . . ?
O1 P1 C28 C29 -57.1(4) . . . . ?
C1 P1 C28 C29 66.1(4) . . . . ?
C24 P1 C28 C29 -175.3(4) . . . . ?
O1 P1 C28 C31 179.1(5) . . . . ?
C1 P1 C28 C31 -57.7(5) . . . . ?
C24 P1 C28 C31 60.9(5) . . . . ?
O1 P1 C28 C30 57.8(4) . . . . ?
C1 P1 C28 C30 -179.0(4) . . . . ?
C24 P1 C28 C30 -60.4(4) . . . . ?

_refine_diff_density_max         0.969
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_2g_prism245
_database_code_depnum_ccdc_archive 'CCDC 1984716'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk
Russia
;
_audit_update_record             
;
2020-02-18 deposited with the CCDC.	2021-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Complex of manganese(II) bromide with (9,9-dimethyl-9H-xanthene-4,5-diyl) bis(diphenylphosphine oxide)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H32 Br2 Mn O3 P2'
_chemical_formula_sum            'C39 H32 Br2 Mn O3 P2'
_chemical_formula_weight         825.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.7909(3)
_cell_length_b                   11.3448(2)
_cell_length_c                   17.5671(4)
_cell_angle_alpha                95.2260(10)
_cell_angle_beta                 103.3290(10)
_cell_angle_gamma                116.3040(10)
_cell_volume                     1829.35(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.75

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             830
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.668
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28694
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         30.075
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9505
_reflns_number_gt                7183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+1.3000P] 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         9505
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.60787(4) 1.04570(3) 0.80340(2) 0.06310(11) Uani 1 1 d . . . . .
Br2 Br 0.89030(4) 1.00129(4) 0.69935(3) 0.07423(13) Uani 1 1 d . . . . .
Mn1 Mn 0.67204(4) 0.88575(3) 0.74070(2) 0.03108(9) Uani 1 1 d . . . . .
P1 P 0.60899(7) 0.66954(6) 0.86488(4) 0.03193(13) Uani 1 1 d . . . . .
P2 P 0.35376(7) 0.66302(7) 0.60342(4) 0.04119(16) Uani 1 1 d . . . . .
O1 O 0.35523(17) 0.70341(17) 0.77745(9) 0.0325(3) Uani 1 1 d . . . . .
O2 O 0.6789(2) 0.7547(2) 0.81112(12) 0.0482(5) Uani 1 1 d . . . . .
O3 O 0.5124(2) 0.7459(3) 0.64460(12) 0.0661(7) Uani 1 1 d . . . . .
C1 C 0.3830(2) 0.7340(2) 0.85979(12) 0.0282(4) Uani 1 1 d . . . . .
C2 C 0.1670(3) 0.7703(2) 0.75812(14) 0.0345(5) Uani 1 1 d . . . . .
C3 C 0.4990(2) 0.7215(2) 0.90697(13) 0.0314(5) Uani 1 1 d . . . . .
C4 C 0.2547(2) 0.7308(2) 0.72861(13) 0.0323(5) Uani 1 1 d . . . . .
C5 C 0.2990(2) 0.7725(2) 0.89471(13) 0.0319(5) Uani 1 1 d . . . . .
C6 C 0.1712(3) 0.7838(2) 0.84552(14) 0.0344(5) Uani 1 1 d . . . . .
C7 C 0.7511(3) 0.6815(3) 0.94798(15) 0.0364(5) Uani 1 1 d . . . . .
C8 C 0.4982(3) 0.4938(3) 0.81861(14) 0.0366(5) Uani 1 1 d . . . . .
C9 C 0.2443(3) 0.7148(3) 0.64654(14) 0.0391(5) Uani 1 1 d . . . . .
C10 C 0.4458(3) 0.7849(3) 1.02559(14) 0.0446(6) Uani 1 1 d . . . . .
H10A H 0.4663 0.8020 1.0811 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3339(3) 0.7977(3) 0.97809(14) 0.0399(6) Uani 1 1 d . . . . .
H11A H 0.2795 0.8240 1.0024 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5275(3) 0.7465(3) 0.98996(14) 0.0396(5) Uani 1 1 d . . . . .
H12A H 0.6029 0.7371 1.0219 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3155(3) 0.6804(3) 0.50083(15) 0.0441(6) Uani 1 1 d . . . . .
C14 C 0.7531(3) 0.5690(3) 0.97126(18) 0.0480(6) Uani 1 1 d . . . . .
H14A H 0.6778 0.4833 0.9446 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2882(3) 0.4864(3) 0.59714(15) 0.0482(7) Uani 1 1 d . . . . .
C16 C 0.3697(3) 0.4163(3) 0.83453(17) 0.0490(6) Uani 1 1 d . . . . .
H16A H 0.3340 0.4572 0.8653 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0696(3) 0.7954(3) 0.70442(16) 0.0482(6) Uani 1 1 d . . . . .
H17A H 0.0096 0.8213 0.7233 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0592(4) 0.7835(4) 0.62459(18) 0.0584(8) Uani 1 1 d . . . . .
H18A H -0.0056 0.8028 0.5903 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1453(3) 0.7427(3) 0.59543(16) 0.0532(7) Uani 1 1 d . . . . .
H19A H 0.1375 0.7336 0.5411 0.064 Uiso 1 1 calc R U . . .
C20 C 0.0300(3) 0.6690(3) 0.85174(18) 0.0544(7) Uani 1 1 d . . . . .
H20A H -0.0516 0.6755 0.8207 0.082 Uiso 1 1 calc R U . . .
H20B H 0.0222 0.5837 0.8316 0.082 Uiso 1 1 calc R U . . .
H20C H 0.0314 0.6764 0.9068 0.082 Uiso 1 1 calc R U . . .
C21 C 0.8651(3) 0.8081(3) 0.98941(19) 0.0548(7) Uani 1 1 d . . . . .
H21A H 0.8662 0.8851 0.9745 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2116(4) 0.5760(3) 0.43920(16) 0.0602(9) Uani 1 1 d . . . . .
H22A H 0.1611 0.4912 0.4493 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5488(4) 0.4306(3) 0.7721(2) 0.0600(8) Uani 1 1 d . . . . .
H23A H 0.6339 0.4808 0.7598 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1628(4) 0.4049(4) 0.6134(2) 0.0629(8) Uani 1 1 d . . . . .
H24A H 0.1138 0.4431 0.6342 0.075 Uiso 1 1 calc R U . . .
C25 C 0.9778(4) 0.7086(4) 1.0744(2) 0.0677(10) Uani 1 1 d . . . . .
H25A H 1.0538 0.7176 1.1166 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1833(4) 0.9203(3) 0.87731(19) 0.0604(8) Uani 1 1 d . . . . .
H26A H 0.1020 0.9267 0.8458 0.091 Uiso 1 1 calc R U . . .
H26B H 0.1840 0.9277 0.9323 0.091 Uiso 1 1 calc R U . . .
H26C H 0.2716 0.9917 0.8737 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8674(4) 0.5837(4) 1.0344(2) 0.0655(9) Uani 1 1 d . . . . .
H27A H 0.8685 0.5077 1.0495 0.079 Uiso 1 1 calc R U . . .
C28 C 0.9763(4) 0.8199(4) 1.0525(2) 0.0675(9) Uani 1 1 d . . . . .
H28A H 1.0511 0.9051 1.0803 0.081 Uiso 1 1 calc R U . . .
C29 C 0.3450(5) 0.2171(4) 0.7604(2) 0.0693(10) Uani 1 1 d . . . . .
H29A H 0.2937 0.1242 0.7409 0.083 Uiso 1 1 calc R U . . .
C30 C 0.2941(4) 0.2779(3) 0.8048(2) 0.0620(9) Uani 1 1 d . . . . .
H30A H 0.2076 0.2266 0.8155 0.074 Uiso 1 1 calc R U . . .
C31 C 0.1805(4) 0.5954(4) 0.36149(18) 0.0753(11) Uani 1 1 d . . . . .
H31A H 0.1093 0.5233 0.3201 0.090 Uiso 1 1 calc R U . . .
C32 C 0.4713(5) 0.2916(4) 0.7441(2) 0.0774(11) Uani 1 1 d . . . . .
H32A H 0.5061 0.2488 0.7139 0.093 Uiso 1 1 calc R U . . .
C33 C 0.2515(5) 0.7163(5) 0.3454(2) 0.0802(12) Uani 1 1 d . . . . .
H33A H 0.2282 0.7288 0.2935 0.096 Uiso 1 1 calc R U . . .
C34 C 0.3918(6) 0.8026(4) 0.4830(2) 0.0932(15) Uani 1 1 d . . . . .
H34A H 0.4671 0.8744 0.5232 0.112 Uiso 1 1 calc R U . . .
C35 C 0.1089(5) 0.2674(5) 0.5994(3) 0.0890(14) Uani 1 1 d . . . . .
H35A H 0.0251 0.2138 0.6119 0.107 Uiso 1 1 calc R U . . .
C36 C 0.3593(5) 0.4263(5) 0.5661(3) 0.0863(12) Uani 1 1 d . . . . .
H36A H 0.4460 0.4793 0.5561 0.104 Uiso 1 1 calc R U . . .
C37 C 0.1768(8) 0.2094(5) 0.5676(3) 0.111(2) Uani 1 1 d . . . . .
H37A H 0.1388 0.1163 0.5574 0.133 Uiso 1 1 calc R U . . .
C38 C 0.3564(7) 0.8191(5) 0.4047(3) 0.1092(19) Uani 1 1 d . . . . .
H38A H 0.4066 0.9030 0.3934 0.131 Uiso 1 1 calc R U . . .
C39 C 0.3005(8) 0.2876(6) 0.5504(3) 0.116(2) Uani 1 1 d . . . . .
H39A H 0.3461 0.2473 0.5279 0.139 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 Mn1 2.4671(5) . ?
Br2 Mn1 2.4535(5) . ?
Mn1 O3 2.021(2) . ?
Mn1 O2 2.0334(17) . ?
P1 O2 1.4978(18) . ?
P1 C8 1.792(3) . ?
P1 C7 1.802(3) . ?
P1 C3 1.802(2) . ?
P2 O3 1.488(2) . ?
P2 C15 1.788(3) . ?
P2 C13 1.803(3) . ?
P2 C9 1.805(3) . ?
O1 C1 1.385(2) . ?
O1 C4 1.388(3) . ?
C1 C5 1.396(3) . ?
C1 C3 1.405(3) . ?
C2 C4 1.387(3) . ?
C2 C17 1.391(4) . ?
C2 C6 1.517(3) . ?
C3 C12 1.393(3) . ?
C4 C9 1.408(3) . ?
C5 C11 1.394(3) . ?
C5 C6 1.513(3) . ?
C6 C26 1.535(4) . ?
C6 C20 1.540(4) . ?
C7 C14 1.383(4) . ?
C7 C21 1.392(4) . ?
C8 C16 1.384(4) . ?
C8 C23 1.388(4) . ?
C9 C19 1.399(4) . ?
C10 C11 1.374(4) . ?
C10 C12 1.380(4) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C22 1.365(4) . ?
C13 C34 1.373(5) . ?
C14 C27 1.390(4) . ?
C14 H14A 0.9300 . ?
C15 C24 1.373(5) . ?
C15 C36 1.393(5) . ?
C16 C30 1.386(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.370(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C28 1.380(4) . ?
C21 H21A 0.9300 . ?
C22 C31 1.391(4) . ?
C22 H22A 0.9300 . ?
C23 C32 1.388(5) . ?
C23 H23A 0.9300 . ?
C24 C35 1.375(6) . ?
C24 H24A 0.9300 . ?
C25 C28 1.359(5) . ?
C25 C27 1.362(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.349(5) . ?
C29 C32 1.363(6) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C33 1.337(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C38 1.339(6) . ?
C33 H33A 0.9300 . ?
C34 C38 1.394(6) . ?
C34 H34A 0.9300 . ?
C35 C37 1.354(8) . ?
C35 H35A 0.9300 . ?
C36 C39 1.382(7) . ?
C36 H36A 0.9300 . ?
C37 C39 1.358(8) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?

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
O3 Mn1 O2 96.57(11) . . ?
O3 Mn1 Br2 107.97(6) . . ?
O2 Mn1 Br2 114.52(6) . . ?
O3 Mn1 Br1 114.15(7) . . ?
O2 Mn1 Br1 110.75(6) . . ?
Br2 Mn1 Br1 112.024(18) . . ?
O2 P1 C8 114.24(12) . . ?
O2 P1 C7 107.92(11) . . ?
C8 P1 C7 106.14(12) . . ?
O2 P1 C3 114.36(11) . . ?
C8 P1 C3 106.83(11) . . ?
C7 P1 C3 106.81(11) . . ?
O3 P2 C15 113.43(15) . . ?
O3 P2 C13 109.15(13) . . ?
C15 P2 C13 105.12(12) . . ?
O3 P2 C9 113.68(12) . . ?
C15 P2 C9 109.03(13) . . ?
C13 P2 C9 105.81(13) . . ?
C1 O1 C4 118.79(17) . . ?
P1 O2 Mn1 145.84(12) . . ?
P2 O3 Mn1 147.55(13) . . ?
O1 C1 C5 122.2(2) . . ?
O1 C1 C3 116.52(19) . . ?
C5 C1 C3 121.2(2) . . ?
C4 C2 C17 118.0(2) . . ?
C4 C2 C6 122.7(2) . . ?
C17 C2 C6 119.3(2) . . ?
C12 C3 C1 118.5(2) . . ?
C12 C3 P1 118.49(18) . . ?
C1 C3 P1 123.01(17) . . ?
O1 C4 C2 122.3(2) . . ?
O1 C4 C9 116.6(2) . . ?
C2 C4 C9 121.1(2) . . ?
C11 C5 C1 117.6(2) . . ?
C11 C5 C6 119.9(2) . . ?
C1 C5 C6 122.5(2) . . ?
C5 C6 C2 110.05(19) . . ?
C5 C6 C26 109.9(2) . . ?
C2 C6 C26 109.7(2) . . ?
C5 C6 C20 109.0(2) . . ?
C2 C6 C20 108.7(2) . . ?
C26 C6 C20 109.5(2) . . ?
C14 C7 C21 118.4(3) . . ?
C14 C7 P1 122.4(2) . . ?
C21 C7 P1 119.1(2) . . ?
C16 C8 C23 118.8(3) . . ?
C16 C8 P1 121.5(2) . . ?
C23 C8 P1 119.4(2) . . ?
C4 C9 C19 118.3(2) . . ?
C4 C9 P2 123.80(19) . . ?
C19 C9 P2 117.85(19) . . ?
C11 C10 C12 119.2(2) . . ?
C11 C10 H10A 120.4 . . ?
C12 C10 H10A 120.4 . . ?
C10 C11 C5 122.4(2) . . ?
C10 C11 H11A 118.8 . . ?
C5 C11 H11A 118.8 . . ?
C10 C12 C3 121.1(2) . . ?
C10 C12 H12A 119.4 . . ?
C3 C12 H12A 119.4 . . ?
C22 C13 C34 117.9(3) . . ?
C22 C13 P2 122.4(2) . . ?
C34 C13 P2 119.7(2) . . ?
C7 C14 C27 120.1(3) . . ?
C7 C14 H14A 120.0 . . ?
C27 C14 H14A 120.0 . . ?
C24 C15 C36 118.3(4) . . ?
C24 C15 P2 123.2(3) . . ?
C36 C15 P2 118.2(3) . . ?
C8 C16 C30 120.2(3) . . ?
C8 C16 H16A 119.9 . . ?
C30 C16 H16A 119.9 . . ?
C18 C17 C2 122.1(3) . . ?
C18 C17 H17A 118.9 . . ?
C2 C17 H17A 118.9 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C9 120.8(3) . . ?
C18 C19 H19A 119.6 . . ?
C9 C19 H19A 119.6 . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C21 C7 120.3(3) . . ?
C28 C21 H21A 119.9 . . ?
C7 C21 H21A 119.9 . . ?
C13 C22 C31 120.5(3) . . ?
C13 C22 H22A 119.7 . . ?
C31 C22 H22A 119.7 . . ?
C32 C23 C8 119.4(3) . . ?
C32 C23 H23A 120.3 . . ?
C8 C23 H23A 120.3 . . ?
C35 C24 C15 120.8(4) . . ?
C35 C24 H24A 119.6 . . ?
C15 C24 H24A 119.6 . . ?
C28 C25 C27 119.8(3) . . ?
C28 C25 H25A 120.1 . . ?
C27 C25 H25A 120.1 . . ?
C6 C26 H26A 109.5 . . ?
C6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C14 120.7(3) . . ?
C25 C27 H27A 119.7 . . ?
C14 C27 H27A 119.7 . . ?
C25 C28 C21 120.8(3) . . ?
C25 C28 H28A 119.6 . . ?
C21 C28 H28A 119.6 . . ?
C30 C29 C32 120.1(3) . . ?
C30 C29 H29A 119.9 . . ?
C32 C29 H29A 119.9 . . ?
C29 C30 C16 120.5(3) . . ?
C29 C30 H30A 119.7 . . ?
C16 C30 H30A 119.7 . . ?
C33 C31 C22 121.0(3) . . ?
C33 C31 H31A 119.5 . . ?
C22 C31 H31A 119.5 . . ?
C29 C32 C23 120.8(3) . . ?
C29 C32 H32A 119.6 . . ?
C23 C32 H32A 119.6 . . ?
C31 C33 C38 119.4(3) . . ?
C31 C33 H33A 120.3 . . ?
C38 C33 H33A 120.3 . . ?
C13 C34 C38 119.9(4) . . ?
C13 C34 H34A 120.0 . . ?
C38 C34 H34A 120.0 . . ?
C37 C35 C24 120.6(5) . . ?
C37 C35 H35A 119.7 . . ?
C24 C35 H35A 119.7 . . ?
C15 C36 C39 119.7(5) . . ?
C15 C36 H36A 120.2 . . ?
C39 C36 H36A 120.2 . . ?
C39 C37 C35 119.8(5) . . ?
C39 C37 H37A 120.1 . . ?
C35 C37 H37A 120.1 . . ?
C33 C38 C34 121.1(4) . . ?
C33 C38 H38A 119.4 . . ?
C34 C38 H38A 119.4 . . ?
C37 C39 C36 120.8(5) . . ?
C37 C39 H39A 119.6 . . ?
C36 C39 H39A 119.6 . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.069

