# 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_md396
_database_code_depnum_ccdc_archive 'CCDC 2022607'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 B10 Br2 Mn O2 P2'
_chemical_formula_weight         759.30

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'
B B 0.0013 0.0007 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   16.7498(3)
_cell_length_b                   18.5197(4)
_cell_length_c                   20.8719(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6474.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    17534
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.84

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.001
_shelx_estimated_absorpt_T_min   0.299
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            56203
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         29.093
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8022
_reflns_number_gt                6924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0347P)²+6.2240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8022
_refine_ls_number_parameters     418
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.47567(2) 0.26365(2) 0.35230(2) 0.02013(7) Uani 1 1 d . . . . .
Br1 Br 0.40861(2) 0.37359(2) 0.39068(2) 0.03568(7) Uani 1 1 d . . . . .
Br2 Br 0.38842(2) 0.15704(2) 0.35319(2) 0.03981(8) Uani 1 1 d . . . . .
C1 C 0.60300(10) 0.19229(9) 0.51848(8) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.57890(11) 0.18289(10) 0.64348(8) 0.0147(3) Uani 1 1 d . . . . .
B1 B 0.56597(12) 0.24128(11) 0.58101(9) 0.0157(4) Uani 1 1 d D . . . .
H1 H 0.5741(12) 0.2991(5) 0.5861(11) 0.019 Uiso 1 1 d D U . . .
B2 B 0.65456(12) 0.18693(11) 0.58883(9) 0.0148(4) Uani 1 1 d D . . . .
H2 H 0.7092(8) 0.2171(10) 0.5978(10) 0.018 Uiso 1 1 d D U . . .
B3 B 0.50062(12) 0.19767(12) 0.52740(10) 0.0175(4) Uani 1 1 d D . . . .
H3 H 0.4669(11) 0.2311(10) 0.4939(8) 0.021 Uiso 1 1 d D U . . .
B4 B 0.48438(12) 0.19149(12) 0.61116(10) 0.0178(4) Uani 1 1 d D . . . .
H4 H 0.4384(10) 0.2196(11) 0.6383(9) 0.021 Uiso 1 1 d D U . . .
B5 B 0.52144(13) 0.10577(12) 0.63713(10) 0.0191(4) Uani 1 1 d D . . . .
H5 H 0.4976(13) 0.0821(11) 0.6811(7) 0.023 Uiso 1 1 d D U . . .
B6 B 0.62647(13) 0.10293(11) 0.62322(10) 0.0171(4) Uani 1 1 d D . . . .
H6 H 0.6672(11) 0.0771(11) 0.6572(8) 0.020 Uiso 1 1 d D U . . .
B7 B 0.64206(13) 0.10952(11) 0.53993(10) 0.0169(4) Uani 1 1 d D . . . .
H7 H 0.6937(9) 0.0885(11) 0.5145(9) 0.020 Uiso 1 1 d D U . . .
B8 B 0.54730(13) 0.11600(11) 0.50158(10) 0.0185(4) Uani 1 1 d D . . . .
H8 H 0.5429(13) 0.1001(12) 0.4512(5) 0.022 Uiso 1 1 d D U . . .
B9 B 0.47238(13) 0.11356(12) 0.56180(10) 0.0206(4) Uani 1 1 d D . . . .
H9 H 0.4133(8) 0.0910(12) 0.5534(11) 0.025 Uiso 1 1 d D U . . .
B10 B 0.56011(14) 0.05926(12) 0.56947(11) 0.0207(4) Uani 1 1 d D . . . .
H10 H 0.5584(13) 0.0004(5) 0.5646(11) 0.025 Uiso 1 1 d D U . . .
P1 P 0.64457(3) 0.24136(2) 0.44884(2) 0.01443(9) Uani 1 1 d . . . . .
P2 P 0.59205(3) 0.22143(3) 0.72419(2) 0.01584(10) Uani 1 1 d . . . . .
O1 O 0.58254(8) 0.24247(7) 0.39717(6) 0.0190(3) Uani 1 1 d . . . . .
O2 O 0.51607(8) 0.21027(7) 0.76097(6) 0.0202(3) Uani 1 1 d . . . . .
C11 C 0.73251(11) 0.19480(10) 0.42280(8) 0.0170(3) Uani 1 1 d . . . . .
C12 C 0.73239(13) 0.16897(12) 0.36002(9) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.686903 0.175873 0.333530 0.031 Uiso 1 1 calc R U . . .
C13 C 0.79916(14) 0.13306(13) 0.33632(10) 0.0339(5) Uani 1 1 d . . . . .
H13 H 0.799599 0.116399 0.293275 0.041 Uiso 1 1 calc R U . . .
C14 C 0.86450(13) 0.12158(12) 0.37491(11) 0.0297(5) Uani 1 1 d . . . . .
H14 H 0.909730 0.096775 0.358485 0.036 Uiso 1 1 calc R U . . .
C15 C 0.86460(12) 0.14602(11) 0.43758(10) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.909676 0.137565 0.464163 0.027 Uiso 1 1 calc R U . . .
C16 C 0.79914(11) 0.18277(10) 0.46161(9) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.799535 0.199815 0.504537 0.024 Uiso 1 1 calc R U . . .
C21 C 0.66692(11) 0.33065(10) 0.47632(9) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.74197(12) 0.35246(11) 0.49753(10) 0.0233(4) Uani 1 1 d . . . . .
H22 H 0.785571 0.319662 0.496801 0.028 Uiso 1 1 calc R U . . .
C23 C 0.75266(12) 0.42252(11) 0.51977(11) 0.0279(4) Uani 1 1 d . . . . .
H23 H 0.803814 0.437681 0.534102 0.033 Uiso 1 1 calc R U . . .
C24 C 0.68936(13) 0.47018(11) 0.52113(11) 0.0287(4) Uani 1 1 d . . . . .
H24 H 0.696884 0.517794 0.536964 0.034 Uiso 1 1 calc R U . . .
C25 C 0.61512(13) 0.44883(11) 0.49954(12) 0.0292(5) Uani 1 1 d . . . . .
H25 H 0.571819 0.481958 0.500183 0.035 Uiso 1 1 calc R U . . .
C26 C 0.60355(11) 0.37954(11) 0.47701(10) 0.0235(4) Uani 1 1 d . . . . .
H26 H 0.552439 0.365133 0.461977 0.028 Uiso 1 1 calc R U . . .
C31 C 0.61119(12) 0.31609(10) 0.71452(9) 0.0205(4) Uani 1 1 d . . . . .
C32 C 0.54965(14) 0.36190(12) 0.73326(11) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.501150 0.342504 0.749411 0.038 Uiso 1 1 calc R U . . .
C33 C 0.55954(18) 0.43640(13) 0.72819(13) 0.0439(6) Uani 1 1 d . . . . .
H33 H 0.517778 0.467957 0.741032 0.053 Uiso 1 1 calc R U . . .
C34 C 0.62975(17) 0.46423(12) 0.70461(12) 0.0412(6) Uani 1 1 d . . . . .
H34 H 0.636370 0.515071 0.701705 0.049 Uiso 1 1 calc R U . . .
C35 C 0.69039(15) 0.41942(12) 0.68522(11) 0.0350(5) Uani 1 1 d . . . . .
H35 H 0.738474 0.439300 0.668734 0.042 Uiso 1 1 calc R U . . .
C36 C 0.68150(14) 0.34510(11) 0.68967(10) 0.0278(4) Uani 1 1 d . . . . .
H36 H 0.723213 0.314044 0.675825 0.033 Uiso 1 1 calc R U . . .
C41 C 0.67268(11) 0.17299(10) 0.76098(8) 0.0187(4) Uani 1 1 d . . . . .
C42 C 0.65090(13) 0.11873(11) 0.80369(10) 0.0246(4) Uani 1 1 d . . . . .
H42 H 0.596118 0.110111 0.812657 0.029 Uiso 1 1 calc R U . . .
C43 C 0.70929(14) 0.07726(12) 0.83315(10) 0.0315(5) Uani 1 1 d . . . . .
H43 H 0.694511 0.040294 0.862390 0.038 Uiso 1 1 calc R U . . .
C44 C 0.78917(14) 0.08974(13) 0.81992(10) 0.0325(5) Uani 1 1 d . . . . .
H44 H 0.829028 0.061387 0.840310 0.039 Uiso 1 1 calc R U . . .
C45 C 0.81114(13) 0.14306(13) 0.77733(11) 0.0323(5) Uani 1 1 d . . . . .
H45 H 0.866004 0.151249 0.768349 0.039 Uiso 1 1 calc R U . . .
C46 C 0.75318(12) 0.18478(12) 0.74757(10) 0.0267(4) Uani 1 1 d . . . . .
H46 H 0.768332 0.221367 0.718077 0.032 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 Br1 2.4595(4) . yes
Mn1 Br2 2.4564(4) . yes
Mn1 O1 2.0579(13) . yes
Mn1 O2 2.0796(13) 7_565 yes
C1 B1 1.706(3) . ?
C1 B2 1.706(3) . ?
C1 B3 1.728(3) . ?
C1 B7 1.726(3) . ?
C1 B8 1.729(3) . ?
C1 P1 1.8503(18) . ?
C2 B1 1.708(3) . ?
C2 B2 1.707(3) . ?
C2 B4 1.728(3) . ?
C2 B5 1.727(3) . ?
C2 B6 1.734(3) . ?
C2 P2 1.8428(18) . ?
B1 H1 1.085(9) . ?
B1 B2 1.800(3) . ?
B1 B3 1.762(3) . ?
B1 B4 1.765(3) . ?
B2 H2 1.088(9) . ?
B2 B6 1.777(3) . ?
B2 B7 1.772(3) . ?
B3 H3 1.091(9) . ?
B3 B4 1.773(3) . ?
B3 B8 1.786(3) . ?
B3 B9 1.779(3) . ?
B4 H4 1.088(9) . ?
B4 B5 1.789(3) . ?
B4 B9 1.785(3) . ?
B5 H5 1.092(9) . ?
B5 B6 1.784(3) . ?
B5 B9 1.780(3) . ?
B5 B10 1.776(3) . ?
B6 H6 1.095(9) . ?
B6 B7 1.762(3) . ?
B6 B10 1.774(3) . ?
B7 H7 1.087(9) . ?
B7 B8 1.782(3) . ?
B7 B10 1.769(3) . ?
B8 H8 1.094(9) . ?
B8 B9 1.777(3) . ?
B8 B10 1.777(3) . ?
B9 H9 1.088(9) . ?
B9 B10 1.788(3) . ?
B10 H10 1.096(9) . ?
P1 O1 1.4977(13) . ?
P1 C11 1.7911(18) . ?
P1 C21 1.7898(18) . ?
P2 O2 1.5005(13) . ?
P2 C31 1.794(2) . ?
P2 C41 1.7939(19) . ?
C11 C12 1.395(3) . ?
C11 C16 1.397(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C31 C32 1.391(3) . ?
C31 C36 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C41 C42 1.392(3) . ?
C41 C46 1.394(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(3) . ?
C46 H46 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
Br2 Mn1 Br1 113.027(14) . . yes
O1 Mn1 Br1 114.00(4) . . yes
O1 Mn1 Br2 111.16(4) . . yes
O1 Mn1 O2 100.28(5) . 7_565 yes
O2 Mn1 Br1 104.77(4) 7_565 . yes
O2 Mn1 Br2 112.78(4) 7_565 . yes
B1 C1 B2 63.68(11) . . ?
B1 C1 B3 61.72(11) . . ?
B1 C1 B7 114.31(14) . . ?
B1 C1 B8 113.23(14) . . ?
B1 C1 P1 118.46(12) . . ?
B2 C1 B3 114.39(14) . . ?
B2 C1 B7 62.17(11) . . ?
B2 C1 B8 113.64(14) . . ?
B2 C1 P1 120.94(12) . . ?
B3 C1 B8 62.21(12) . . ?
B3 C1 P1 115.46(12) . . ?
B7 C1 B3 113.55(14) . . ?
B7 C1 B8 62.08(12) . . ?
B7 C1 P1 119.83(12) . . ?
B8 C1 P1 116.36(12) . . ?
B1 C2 B4 61.81(11) . . ?
B1 C2 B5 113.22(14) . . ?
B1 C2 B6 114.39(14) . . ?
B1 C2 P2 117.90(12) . . ?
B2 C2 B1 63.65(11) . . ?
B2 C2 B4 114.54(13) . . ?
B2 C2 B5 113.49(14) . . ?
B2 C2 B6 62.17(11) . . ?
B2 C2 P2 120.35(12) . . ?
B4 C2 B6 113.85(14) . . ?
B4 C2 P2 115.50(12) . . ?
B5 C2 B4 62.34(12) . . ?
B5 C2 B6 62.04(12) . . ?
B5 C2 P2 117.19(12) . . ?
B6 C2 P2 119.92(12) . . ?
C1 B1 C2 101.60(14) . . ?
C1 B1 H1 123.7(12) . . ?
C1 B1 B2 58.16(11) . . ?
C1 B1 B3 59.74(11) . . ?
C1 B1 B4 106.04(14) . . ?
C2 B1 H1 122.3(12) . . ?
C2 B1 B2 58.14(11) . . ?
C2 B1 B3 105.87(14) . . ?
C2 B1 B4 59.67(11) . . ?
B2 B1 H1 116.1(11) . . ?
B3 B1 H1 126.4(12) . . ?
B3 B1 B2 108.26(14) . . ?
B3 B1 B4 60.37(12) . . ?
B4 B1 H1 125.3(11) . . ?
B4 B1 B2 108.28(14) . . ?
C1 B2 C2 101.65(13) . . ?
C1 B2 B1 58.16(11) . . ?
C1 B2 H2 123.0(11) . . ?
C1 B2 B6 105.34(14) . . ?
C1 B2 B7 59.45(11) . . ?
C2 B2 B1 58.20(11) . . ?
C2 B2 H2 122.1(11) . . ?
C2 B2 B6 59.67(11) . . ?
C2 B2 B7 105.18(14) . . ?
B1 B2 H2 115.0(11) . . ?
B6 B2 B1 107.94(14) . . ?
B6 B2 H2 127.0(11) . . ?
B7 B2 B1 107.62(14) . . ?
B7 B2 H2 127.9(11) . . ?
B7 B2 B6 59.54(11) . . ?
C1 B3 B1 58.54(11) . . ?
C1 B3 H3 118.5(12) . . ?
C1 B3 B4 104.76(14) . . ?
C1 B3 B8 58.94(11) . . ?
C1 B3 B9 104.88(14) . . ?
B1 B3 H3 117.9(11) . . ?
B1 B3 B4 59.91(12) . . ?
B1 B3 B8 107.93(14) . . ?
B1 B3 B9 108.08(15) . . ?
B4 B3 H3 126.1(12) . . ?
B4 B3 B8 108.06(15) . . ?
B4 B3 B9 60.32(12) . . ?
B8 B3 H3 120.9(11) . . ?
B9 B3 H3 128.2(12) . . ?
B9 B3 B8 59.78(12) . . ?
C2 B4 B1 58.52(11) . . ?
C2 B4 B3 104.49(14) . . ?
C2 B4 H4 119.3(12) . . ?
C2 B4 B5 58.80(11) . . ?
C2 B4 B9 104.71(14) . . ?
B1 B4 B3 59.72(11) . . ?
B1 B4 H4 119.0(12) . . ?
B1 B4 B5 107.64(14) . . ?
B1 B4 B9 107.70(14) . . ?
B3 B4 H4 126.2(12) . . ?
B3 B4 B5 107.63(15) . . ?
B3 B4 B9 60.02(12) . . ?
B5 B4 H4 120.8(12) . . ?
B9 B4 H4 127.4(12) . . ?
B9 B4 B5 59.75(12) . . ?
C2 B5 B4 58.86(11) . . ?
C2 B5 H5 118.1(12) . . ?
C2 B5 B6 59.16(11) . . ?
C2 B5 B9 104.95(14) . . ?
C2 B5 B10 105.00(14) . . ?
B4 B5 H5 118.9(12) . . ?
B6 B5 B4 108.62(15) . . ?
B6 B5 H5 119.1(12) . . ?
B9 B5 B4 60.01(12) . . ?
B9 B5 H5 127.2(12) . . ?
B9 B5 B6 108.30(15) . . ?
B10 B5 B4 108.43(15) . . ?
B10 B5 H5 127.3(12) . . ?
B10 B5 B6 59.78(12) . . ?
B10 B5 B9 60.36(13) . . ?
C2 B6 B2 58.16(11) . . ?
C2 B6 B5 58.80(11) . . ?
C2 B6 H6 120.1(12) . . ?
C2 B6 B7 104.45(14) . . ?
C2 B6 B10 104.81(14) . . ?
B2 B6 B5 107.52(14) . . ?
B2 B6 H6 118.7(12) . . ?
B5 B6 H6 121.5(12) . . ?
B7 B6 B2 60.10(11) . . ?
B7 B6 B5 107.74(15) . . ?
B7 B6 H6 125.3(12) . . ?
B7 B6 B10 60.04(12) . . ?
B10 B6 B2 108.04(14) . . ?
B10 B6 B5 59.91(12) . . ?
B10 B6 H6 126.9(12) . . ?
C1 B7 B2 58.38(11) . . ?
C1 B7 B6 105.15(14) . . ?
C1 B7 H7 119.5(12) . . ?
C1 B7 B8 59.07(11) . . ?
C1 B7 B10 105.29(14) . . ?
B2 B7 H7 118.5(12) . . ?
B2 B7 B8 108.04(14) . . ?
B6 B7 B2 60.35(12) . . ?
B6 B7 H7 125.1(12) . . ?
B6 B7 B8 108.41(15) . . ?
B6 B7 B10 60.32(12) . . ?
B8 B7 H7 120.9(12) . . ?
B10 B7 B2 108.45(14) . . ?
B10 B7 H7 126.8(12) . . ?
B10 B7 B8 60.06(12) . . ?
C1 B8 B3 58.85(11) . . ?
C1 B8 B7 58.86(11) . . ?
C1 B8 H8 116.9(12) . . ?
C1 B8 B9 104.92(14) . . ?
C1 B8 B10 104.79(14) . . ?
B3 B8 H8 119.3(12) . . ?
B7 B8 B3 108.15(14) . . ?
B7 B8 H8 118.2(12) . . ?
B9 B8 B3 59.92(12) . . ?
B9 B8 B7 108.04(15) . . ?
B9 B8 H8 128.7(12) . . ?
B9 B8 B10 60.41(12) . . ?
B10 B8 B3 108.24(15) . . ?
B10 B8 B7 59.63(12) . . ?
B10 B8 H8 128.0(12) . . ?
B3 B9 B4 59.67(12) . . ?
B3 B9 B5 107.74(15) . . ?
B3 B9 H9 120.9(12) . . ?
B3 B9 B10 108.07(15) . . ?
B4 B9 H9 120.4(12) . . ?
B4 B9 B10 108.10(15) . . ?
B5 B9 B4 60.24(12) . . ?
B5 B9 H9 122.0(12) . . ?
B5 B9 B10 59.73(12) . . ?
B8 B9 B3 60.30(12) . . ?
B8 B9 B4 107.96(15) . . ?
B8 B9 B5 107.51(15) . . ?
B8 B9 H9 122.6(12) . . ?
B8 B9 B10 59.81(12) . . ?
B10 B9 H9 123.1(12) . . ?
B5 B10 B8 107.64(15) . . ?
B5 B10 B9 59.91(12) . . ?
B5 B10 H10 123.1(12) . . ?
B6 B10 B5 60.31(12) . . ?
B6 B10 B8 108.07(15) . . ?
B6 B10 B9 108.36(15) . . ?
B6 B10 H10 121.9(12) . . ?
B7 B10 B5 107.74(15) . . ?
B7 B10 B6 59.64(12) . . ?
B7 B10 B8 60.31(12) . . ?
B7 B10 B9 108.09(15) . . ?
B7 B10 H10 120.8(12) . . ?
B8 B10 B9 59.79(12) . . ?
B8 B10 H10 120.8(12) . . ?
B9 B10 H10 122.0(12) . . ?
O1 P1 C1 108.14(8) . . ?
O1 P1 C11 111.02(8) . . ?
O1 P1 C21 111.29(8) . . ?
C11 P1 C1 108.14(8) . . ?
C21 P1 C1 106.30(8) . . ?
C21 P1 C11 111.72(9) . . ?
O2 P2 C2 108.24(8) . . ?
O2 P2 C31 110.11(9) . . ?
O2 P2 C41 110.53(8) . . ?
C31 P2 C2 107.28(8) . . ?
C31 P2 C41 113.72(9) . . ?
C41 P2 C2 106.71(8) . . ?
P1 O1 Mn1 159.03(9) . . ?
P2 O2 Mn1 135.47(8) . 7_566 ?
C12 C11 P1 116.67(14) . . ?
C12 C11 C16 119.41(17) . . ?
C16 C11 P1 123.91(14) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.77(19) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.25(19) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.14(19) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.07(18) . . ?
C15 C16 H16 120.0 . . ?
C22 C21 P1 123.96(15) . . ?
C22 C21 C26 119.68(17) . . ?
C26 C21 P1 116.34(14) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.56(18) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.34(19) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.14(19) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.26(19) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.00(18) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P2 115.59(16) . . ?
C32 C31 C36 119.70(19) . . ?
C36 C31 P2 124.70(16) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(2) . . ?
C35 C36 H36 120.1 . . ?
C42 C41 P2 115.96(15) . . ?
C42 C41 C46 119.67(18) . . ?
C46 C41 P2 124.32(15) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 H46 120.0 . . ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_md397a
_database_code_depnum_ccdc_archive 'CCDC 2022609'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 B10 O2 P2'
_chemical_formula_weight         544.54

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   25.4257(10)
_cell_length_b                   12.5973(3)
_cell_length_c                   21.3295(9)
_cell_angle_alpha                90
_cell_angle_beta                 124.412(6)
_cell_angle_gamma                90
_cell_volume                     5636.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6358
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.180
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            12775
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         28.576
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6103
_reflns_number_gt                5470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0549P)²+3.2809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6103
_refine_ls_number_parameters     391
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.74347(6) 0.37106(10) 0.23328(7) 0.0168(2) Uani 1 1 d D . . . .
H1 H 0.7727(6) 0.3684(11) 0.2944(5) 0.020 Uiso 1 1 d D U . . .
B2 B 0.71976(6) 0.24683(10) 0.18394(8) 0.0186(3) Uani 1 1 d D . . . .
H2 H 0.7362(6) 0.1755(9) 0.2182(7) 0.022 Uiso 1 1 d D U . . .
B3 B 0.64388(7) 0.26485(11) 0.09837(8) 0.0220(3) Uani 1 1 d D . . . .
H3 H 0.6094(6) 0.1989(9) 0.0785(8) 0.026 Uiso 1 1 d D U . . .
B4 B 0.71312(7) 0.26466(11) 0.09759(8) 0.0221(3) Uani 1 1 d D . . . .
H4 H 0.7284(7) 0.1994(9) 0.0772(8) 0.027 Uiso 1 1 d D U . . .
B5 B 0.75155(6) 0.46376(10) 0.17760(8) 0.0191(3) Uani 1 1 d D . . . .
H5 H 0.7896(5) 0.5225(9) 0.2060(7) 0.023 Uiso 1 1 d D U . . .
B6 B 0.68246(6) 0.46411(10) 0.17848(8) 0.0192(3) Uani 1 1 d D . . . .
H6 H 0.6725(7) 0.5227(9) 0.2081(7) 0.023 Uiso 1 1 d D U . . .
B7 B 0.62076(6) 0.39911(11) 0.09436(8) 0.0217(3) Uani 1 1 d D . . . .
H7 H 0.5708(4) 0.4190(11) 0.0705(8) 0.026 Uiso 1 1 d D U . . .
B8 B 0.65164(7) 0.35866(12) 0.04210(8) 0.0242(3) Uani 1 1 d D . . . .
H8 H 0.6222(6) 0.3541(12) -0.0192(5) 0.029 Uiso 1 1 d D U . . .
B9 B 0.73238(7) 0.39878(11) 0.09315(8) 0.0217(3) Uani 1 1 d D . . . .
H9 H 0.7597(6) 0.4162(11) 0.0695(8) 0.026 Uiso 1 1 d D U . . .
B10 B 0.67539(6) 0.48215(11) 0.09149(8) 0.0222(3) Uani 1 1 d D . . . .
H10 H 0.6605(7) 0.5577(8) 0.0615(8) 0.027 Uiso 1 1 d D U . . .
C1 C 0.76939(5) 0.33230(9) 0.17873(6) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.66552(5) 0.33253(9) 0.17964(7) 0.0175(2) Uani 1 1 d . . . . .
P1 P 0.85249(2) 0.28464(2) 0.22660(2) 0.01754(9) Uani 1 1 d . . . . .
O1 O 0.85293(4) 0.16919(7) 0.21444(5) 0.02355(19) Uani 1 1 d . . . . .
P2 P 0.63036(2) 0.28514(2) 0.23056(2) 0.01817(9) Uani 1 1 d . . . . .
O2 O 0.62128(4) 0.16877(7) 0.22182(5) 0.0241(2) Uani 1 1 d . . . . .
C11 C 0.88781(5) 0.35917(10) 0.18737(7) 0.0200(2) Uani 1 1 d . . . . .
C12 C 0.89847(6) 0.46806(10) 0.19578(7) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.886052 0.508645 0.222912 0.029 Uiso 1 1 calc R U . . .
C13 C 0.92717(6) 0.51698(11) 0.16455(8) 0.0287(3) Uani 1 1 d . . . . .
H13 H 0.934236 0.591462 0.170006 0.034 Uiso 1 1 calc R U . . .
C14 C 0.94568(7) 0.45839(12) 0.12545(8) 0.0342(3) Uani 1 1 d . . . . .
H14 H 0.965717 0.492522 0.104470 0.041 Uiso 1 1 calc R U . . .
C15 C 0.93515(8) 0.35065(13) 0.11683(9) 0.0387(3) Uani 1 1 d . . . . .
H15 H 0.947747 0.310520 0.089703 0.046 Uiso 1 1 calc R U . . .
C16 C 0.90623(7) 0.30067(11) 0.14760(8) 0.0299(3) Uani 1 1 d . . . . .
H16 H 0.898949 0.226267 0.141536 0.036 Uiso 1 1 calc R U . . .
C21 C 0.89193(5) 0.31646(9) 0.32585(7) 0.0192(2) Uani 1 1 d . . . . .
C22 C 0.89961(6) 0.41889(10) 0.35528(7) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.884306 0.478604 0.322312 0.027 Uiso 1 1 calc R U . . .
C23 C 0.92948(6) 0.43258(11) 0.43234(8) 0.0289(3) Uani 1 1 d . . . . .
H23 H 0.934280 0.501997 0.452323 0.035 Uiso 1 1 calc R U . . .
C24 C 0.95254(7) 0.34631(12) 0.48087(8) 0.0340(3) Uani 1 1 d . . . . .
H24 H 0.973584 0.356840 0.533997 0.041 Uiso 1 1 calc R U . . .
C25 C 0.94513(7) 0.24515(12) 0.45252(8) 0.0341(3) Uani 1 1 d . . . . .
H25 H 0.960808 0.185911 0.485925 0.041 Uiso 1 1 calc R U . . .
C26 C 0.91473(6) 0.23019(10) 0.37514(8) 0.0260(3) Uani 1 1 d . . . . .
H26 H 0.909383 0.160386 0.355533 0.031 Uiso 1 1 calc R U . . .
C31 C 0.55605(5) 0.35373(10) 0.19119(7) 0.0213(2) Uani 1 1 d . . . . .
C32 C 0.50301(6) 0.28883(11) 0.16316(7) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.507705 0.213834 0.165484 0.031 Uiso 1 1 calc R U . . .
C33 C 0.44337(6) 0.33335(13) 0.13189(8) 0.0344(3) Uani 1 1 d . . . . .
H33 H 0.407286 0.288814 0.113254 0.041 Uiso 1 1 calc R U . . .
C34 C 0.43619(6) 0.44176(13) 0.12770(8) 0.0356(3) Uani 1 1 d . . . . .
H34 H 0.395041 0.471951 0.105321 0.043 Uiso 1 1 calc R U . . .
C35 C 0.48857(7) 0.50685(12) 0.15590(9) 0.0349(3) Uani 1 1 d . . . . .
H35 H 0.483430 0.581767 0.153202 0.042 Uiso 1 1 calc R U . . .
C36 C 0.54848(6) 0.46345(10) 0.18808(8) 0.0295(3) Uani 1 1 d . . . . .
H36 H 0.584526 0.508521 0.208086 0.035 Uiso 1 1 calc R U . . .
C41 C 0.68733(6) 0.32486(9) 0.32732(7) 0.0202(2) Uani 1 1 d . . . . .
C42 C 0.69524(7) 0.42898(10) 0.35348(8) 0.0266(3) Uani 1 1 d . . . . .
H42 H 0.666492 0.482864 0.321021 0.032 Uiso 1 1 calc R U . . .
C43 C 0.74509(8) 0.45331(11) 0.42682(9) 0.0363(3) Uani 1 1 d . . . . .
H43 H 0.750390 0.524084 0.444862 0.044 Uiso 1 1 calc R U . . .
C44 C 0.78701(9) 0.37599(14) 0.47381(10) 0.0513(5) Uani 1 1 d . . . . .
H44 H 0.821319 0.393411 0.524112 0.062 Uiso 1 1 calc R U . . .
C45 C 0.77940(9) 0.27312(14) 0.44811(10) 0.0560(5) Uani 1 1 d . . . . .
H45 H 0.808690 0.219841 0.480644 0.067 Uiso 1 1 calc R U . . .
C46 C 0.72946(7) 0.24718(12) 0.37538(8) 0.0351(3) Uani 1 1 d . . . . .
H46 H 0.723948 0.175881 0.358215 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 H1 1.077(8) . ?
B1 B2 1.7896(18) . ?
B1 B5 1.7585(18) . ?
B1 B6 1.7599(18) . ?
B1 C1 1.7011(17) . ?
B1 C2 1.7056(16) . ?
B2 H2 1.081(8) . ?
B2 B3 1.7677(19) . ?
B2 B4 1.766(2) . ?
B2 C1 1.7096(17) . ?
B2 C2 1.7125(17) . ?
B3 H3 1.104(8) . ?
B3 B4 1.770(2) . ?
B3 B7 1.777(2) . ?
B3 B8 1.773(2) . ?
B3 C2 1.7194(18) . ?
B4 H4 1.098(9) . ?
B4 B8 1.776(2) . ?
B4 B9 1.776(2) . ?
B4 C1 1.7233(18) . ?
B5 H5 1.089(8) . ?
B5 B6 1.7674(19) . ?
B5 B9 1.7776(19) . ?
B5 B10 1.7767(19) . ?
B5 C1 1.7136(17) . ?
B6 H6 1.091(8) . ?
B6 B7 1.7802(19) . ?
B6 B10 1.775(2) . ?
B6 C2 1.7162(17) . ?
B7 H7 1.096(8) . ?
B7 B8 1.763(2) . ?
B7 B10 1.7675(19) . ?
B7 C2 1.7225(18) . ?
B8 H8 1.081(9) . ?
B8 B9 1.769(2) . ?
B8 B10 1.782(2) . ?
B9 H9 1.086(9) . ?
B9 B10 1.774(2) . ?
B9 C1 1.7255(18) . ?
B10 H10 1.089(8) . ?
C1 P1 1.8517(11) . ?
C2 P2 1.8529(12) . ?
P1 O1 1.4785(9) . ?
P1 C11 1.7992(12) . ?
P1 C21 1.8024(13) . ?
P2 O2 1.4793(9) . ?
P2 C31 1.7967(12) . ?
P2 C41 1.7969(13) . ?
C11 C12 1.3900(17) . ?
C11 C16 1.3896(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3804(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(2) . ?
C16 H16 0.9500 . ?
C21 C22 1.3995(16) . ?
C21 C26 1.3905(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3773(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(2) . ?
C26 H26 0.9500 . ?
C31 C32 1.3906(17) . ?
C31 C36 1.3919(17) . ?
C32 H32 0.9500 . ?
C32 C33 1.3839(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.3816(18) . ?
C36 H36 0.9500 . ?
C41 C42 1.3948(17) . ?
C41 C46 1.3837(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(2) . ?
C46 H46 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
B2 B1 H1 117.2(8) . . ?
B5 B1 H1 125.1(7) . . ?
B5 B1 B2 108.22(9) . . ?
B5 B1 B6 60.31(8) . . ?
B6 B1 H1 124.9(7) . . ?
B6 B1 B2 108.32(9) . . ?
C1 B1 H1 123.4(7) . . ?
C1 B1 B2 58.58(7) . . ?
C1 B1 B5 59.35(7) . . ?
C1 B1 B6 105.88(9) . . ?
C1 B1 C2 102.24(9) . . ?
C2 B1 H1 123.3(7) . . ?
C2 B1 B2 58.62(7) . . ?
C2 B1 B5 105.71(9) . . ?
C2 B1 B6 59.34(7) . . ?
B1 B2 H2 117.1(8) . . ?
B3 B2 B1 107.65(9) . . ?
B3 B2 H2 125.7(7) . . ?
B4 B2 B1 107.69(9) . . ?
B4 B2 H2 125.6(8) . . ?
B4 B2 B3 60.11(8) . . ?
C1 B2 B1 58.12(7) . . ?
C1 B2 H2 123.3(7) . . ?
C1 B2 B3 105.48(9) . . ?
C1 B2 B4 59.41(7) . . ?
C1 B2 C2 101.60(9) . . ?
C2 B2 B1 58.24(7) . . ?
C2 B2 H2 123.5(7) . . ?
C2 B2 B3 59.19(7) . . ?
C2 B2 B4 105.34(9) . . ?
B2 B3 H3 117.8(8) . . ?
B2 B3 B4 59.91(8) . . ?
B2 B3 B7 108.08(9) . . ?
B2 B3 B8 108.10(10) . . ?
B4 B3 H3 125.0(8) . . ?
B4 B3 B7 107.75(10) . . ?
B4 B3 B8 60.19(8) . . ?
B7 B3 H3 122.0(8) . . ?
B8 B3 H3 127.6(8) . . ?
B8 B3 B7 59.56(8) . . ?
C2 B3 B2 58.80(7) . . ?
C2 B3 H3 119.5(8) . . ?
C2 B3 B4 104.89(9) . . ?
C2 B3 B7 59.01(7) . . ?
C2 B3 B8 104.91(9) . . ?
B2 B4 B3 59.98(8) . . ?
B2 B4 H4 118.1(8) . . ?
B2 B4 B8 107.99(10) . . ?
B2 B4 B9 108.04(9) . . ?
B3 B4 H4 125.5(8) . . ?
B3 B4 B8 59.99(8) . . ?
B3 B4 B9 107.74(10) . . ?
B8 B4 H4 127.6(8) . . ?
B9 B4 H4 121.4(8) . . ?
B9 B4 B8 59.72(8) . . ?
C1 B4 B2 58.65(7) . . ?
C1 B4 B3 104.80(9) . . ?
C1 B4 H4 119.3(8) . . ?
C1 B4 B8 104.95(9) . . ?
C1 B4 B9 59.06(7) . . ?
B1 B5 H5 118.7(7) . . ?
B1 B5 B6 59.88(7) . . ?
B1 B5 B9 107.99(9) . . ?
B1 B5 B10 108.04(9) . . ?
B6 B5 H5 124.5(7) . . ?
B6 B5 B9 107.87(9) . . ?
B6 B5 B10 60.10(8) . . ?
B9 B5 H5 121.7(7) . . ?
B10 B5 H5 126.4(7) . . ?
B10 B5 B9 59.87(8) . . ?
C1 B5 B1 58.66(7) . . ?
C1 B5 H5 120.2(7) . . ?
C1 B5 B6 105.02(9) . . ?
C1 B5 B9 59.20(7) . . ?
C1 B5 B10 105.41(9) . . ?
B1 B6 B5 59.81(7) . . ?
B1 B6 H6 118.2(7) . . ?
B1 B6 B7 107.87(9) . . ?
B1 B6 B10 108.07(9) . . ?
B5 B6 H6 124.5(7) . . ?
B5 B6 B7 107.65(10) . . ?
B5 B6 B10 60.21(8) . . ?
B7 B6 H6 122.3(7) . . ?
B10 B6 H6 126.9(7) . . ?
B10 B6 B7 59.63(8) . . ?
C2 B6 B1 58.75(7) . . ?
C2 B6 B5 104.88(9) . . ?
C2 B6 H6 120.1(7) . . ?
C2 B6 B7 59.00(7) . . ?
C2 B6 B10 105.11(9) . . ?
B3 B7 B6 108.07(9) . . ?
B3 B7 H7 120.3(8) . . ?
B6 B7 H7 119.5(8) . . ?
B8 B7 B3 60.11(8) . . ?
B8 B7 B6 108.45(10) . . ?
B8 B7 H7 125.7(8) . . ?
B8 B7 B10 60.63(8) . . ?
B10 B7 B3 108.65(10) . . ?
B10 B7 B6 60.03(8) . . ?
B10 B7 H7 125.1(8) . . ?
C2 B7 B3 58.84(7) . . ?
C2 B7 B6 58.65(7) . . ?
C2 B7 H7 120.2(8) . . ?
C2 B7 B8 105.21(9) . . ?
C2 B7 B10 105.16(9) . . ?
B3 B8 B4 59.83(8) . . ?
B3 B8 H8 121.2(8) . . ?
B3 B8 B10 108.17(10) . . ?
B4 B8 H8 121.2(8) . . ?
B4 B8 B10 108.14(10) . . ?
B7 B8 B3 60.33(8) . . ?
B7 B8 B4 108.07(10) . . ?
B7 B8 H8 122.0(8) . . ?
B7 B8 B9 107.75(10) . . ?
B7 B8 B10 59.81(8) . . ?
B9 B8 B3 107.94(10) . . ?
B9 B8 B4 60.14(8) . . ?
B9 B8 H8 121.9(8) . . ?
B9 B8 B10 59.93(8) . . ?
B10 B8 H8 122.2(8) . . ?
B4 B9 B5 108.06(9) . . ?
B4 B9 H9 119.0(8) . . ?
B5 B9 H9 119.8(8) . . ?
B8 B9 B4 60.14(8) . . ?
B8 B9 B5 108.27(10) . . ?
B8 B9 H9 126.6(8) . . ?
B8 B9 B10 60.40(8) . . ?
B10 B9 B4 108.52(10) . . ?
B10 B9 B5 60.04(8) . . ?
B10 B9 H9 126.9(8) . . ?
C1 B9 B4 58.94(7) . . ?
C1 B9 B5 58.55(7) . . ?
C1 B9 B8 105.18(9) . . ?
C1 B9 H9 118.6(8) . . ?
C1 B9 B10 105.04(9) . . ?
B5 B10 B8 107.73(10) . . ?
B5 B10 H10 122.4(8) . . ?
B6 B10 B5 59.69(7) . . ?
B6 B10 B8 107.85(10) . . ?
B6 B10 H10 121.6(8) . . ?
B7 B10 B5 107.80(9) . . ?
B7 B10 B6 60.34(8) . . ?
B7 B10 B8 59.56(8) . . ?
B7 B10 B9 107.34(10) . . ?
B7 B10 H10 121.3(8) . . ?
B8 B10 H10 121.8(8) . . ?
B9 B10 B5 60.09(8) . . ?
B9 B10 B6 107.73(9) . . ?
B9 B10 B8 59.67(8) . . ?
B9 B10 H10 122.5(8) . . ?
B1 C1 B2 63.30(7) . . ?
B1 C1 B4 113.97(9) . . ?
B1 C1 B5 61.99(7) . . ?
B1 C1 B9 113.19(9) . . ?
B1 C1 P1 118.58(8) . . ?
B2 C1 B4 61.94(8) . . ?
B2 C1 B5 114.22(9) . . ?
B2 C1 B9 113.15(9) . . ?
B2 C1 P1 114.47(8) . . ?
B4 C1 B9 62.01(8) . . ?
B4 C1 P1 115.75(8) . . ?
B5 C1 B4 113.63(9) . . ?
B5 C1 B9 62.25(7) . . ?
B5 C1 P1 122.11(8) . . ?
B9 C1 P1 120.72(8) . . ?
B1 C2 B2 63.14(7) . . ?
B1 C2 B3 113.94(9) . . ?
B1 C2 B6 61.90(7) . . ?
B1 C2 B7 113.19(9) . . ?
B1 C2 P2 117.45(8) . . ?
B2 C2 B3 62.00(8) . . ?
B2 C2 B6 114.12(9) . . ?
B2 C2 B7 113.27(9) . . ?
B2 C2 P2 113.96(8) . . ?
B3 C2 B7 62.15(8) . . ?
B3 C2 P2 116.47(8) . . ?
B6 C2 B3 113.85(9) . . ?
B6 C2 B7 62.36(7) . . ?
B6 C2 P2 121.85(8) . . ?
B7 C2 P2 121.74(8) . . ?
O1 P1 C1 109.97(5) . . ?
O1 P1 C11 112.12(5) . . ?
O1 P1 C21 111.74(5) . . ?
C11 P1 C1 106.75(5) . . ?
C11 P1 C21 109.73(5) . . ?
C21 P1 C1 106.24(5) . . ?
O2 P2 C2 109.76(5) . . ?
O2 P2 C31 111.70(5) . . ?
O2 P2 C41 112.82(5) . . ?
C31 P2 C2 107.42(5) . . ?
C31 P2 C41 110.80(6) . . ?
C41 P2 C2 103.93(5) . . ?
C12 C11 P1 124.54(9) . . ?
C16 C11 P1 115.86(10) . . ?
C16 C11 C12 119.59(11) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.73(12) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.43(13) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.09(13) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.08(13) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.08(13) . . ?
C15 C16 H16 120.0 . . ?
C22 C21 P1 125.16(9) . . ?
C26 C21 P1 115.58(9) . . ?
C26 C21 C22 119.24(12) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.59(12) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.65(13) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.25(13) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.70(13) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.57(12) . . ?
C25 C26 H26 119.7 . . ?
C32 C31 P2 115.24(10) . . ?
C32 C31 C36 119.27(11) . . ?
C36 C31 P2 125.49(9) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.07(13) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.23(13) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.16(13) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.21(13) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.05(12) . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 124.18(10) . . ?
C46 C41 P2 115.98(10) . . ?
C46 C41 C42 119.50(12) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.64(13) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.45(13) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.06(15) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.25(15) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.09(14) . . ?
C45 C46 H46 120.0 . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_md429
_database_code_depnum_ccdc_archive 'CCDC 2022608'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 B10 I2 Mn O2 P2'
_chemical_formula_weight         853.28

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'
B B 0.0013 0.0007 '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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   12.42162(18)
_cell_length_b                   16.3805(2)
_cell_length_c                   17.6357(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.1647(15)
_cell_angle_gamma                90
_cell_volume                     3446.51(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11098
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.292
_shelx_estimated_absorpt_T_min   0.621
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96286
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6
_diffrn_reflns_number            14026
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_max         29.087
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_point_group_measured_fraction_full 0.866
_reflns_number_total             6863
_reflns_number_gt                6716
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_max     0.578
_reflns_Friedel_fraction_full    0.732

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0260P)²+0.0652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2551 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6863
_refine_ls_number_parameters     418
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0177
_refine_ls_wR_factor_ref         0.0436
_refine_ls_wR_factor_gt          0.0433
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.63231(4) 0.59520(3) 0.37803(3) 0.02078(10) Uani 1 1 d . . . . .
I1 I 0.85543(2) 0.57996(2) 0.41178(2) 0.02978(6) Uani 1 1 d . . . . .
I2 I 0.56327(2) 0.68692(2) 0.48120(2) 0.03656(7) Uani 1 1 d . . . . .
O1 O 0.57448(18) 0.47776(13) 0.36636(12) 0.0248(5) Uani 1 1 d . . . . .
P1 P 0.51608(6) 0.40189(5) 0.37963(4) 0.01886(15) Uani 1 1 d . . . . .
O2 O 0.53727(18) 0.36751(13) 0.76942(12) 0.0243(5) Uani 1 1 d . . . . .
P2 P 0.46797(6) 0.33496(5) 0.69204(4) 0.01803(14) Uani 1 1 d . . . . .
C1 C 0.5804(2) 0.36611(16) 0.48178(17) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.5569(2) 0.33585(16) 0.62395(16) 0.0156(5) Uani 1 1 d . . . . .
B1 B 0.5103(3) 0.30353(19) 0.52821(19) 0.0187(6) Uani 1 1 d D . . . .
H1 H 0.4228(14) 0.285(2) 0.4993(19) 0.022 Uiso 1 1 d D U . . .
B2 B 0.5294(3) 0.41023(19) 0.55237(19) 0.0181(6) Uani 1 1 d D . . . .
H2 H 0.4561(19) 0.4508(17) 0.537(2) 0.022 Uiso 1 1 d D U . . .
B3 B 0.6610(3) 0.4395(2) 0.5428(2) 0.0213(7) Uani 1 1 d D . . . .
H3 H 0.672(3) 0.4998(12) 0.519(2) 0.026 Uiso 1 1 d D U . . .
B4 B 0.6450(3) 0.4195(2) 0.6371(2) 0.0200(7) Uani 1 1 d D . . . .
H4 H 0.639(3) 0.4637(17) 0.6821(15) 0.024 Uiso 1 1 d D U . . .
B5 B 0.6149(3) 0.2480(2) 0.59834(19) 0.0202(6) Uani 1 1 d D . . . .
H5 H 0.587(3) 0.1899(13) 0.618(2) 0.024 Uiso 1 1 d D U . . .
B6 B 0.6311(3) 0.2681(2) 0.50339(19) 0.0210(7) Uani 1 1 d D . . . .
H6 H 0.626(3) 0.2247(17) 0.4560(15) 0.025 Uiso 1 1 d D U . . .
B7 B 0.7245(3) 0.3527(2) 0.5115(2) 0.0225(7) Uani 1 1 d D . . . .
H7 H 0.767(2) 0.363(2) 0.4659(15) 0.027 Uiso 1 1 d D U . . .
B8 B 0.7662(3) 0.3845(2) 0.6119(2) 0.0231(7) Uani 1 1 d D . . . .
H8 H 0.8502(16) 0.408(2) 0.640(2) 0.028 Uiso 1 1 d D U . . .
B9 B 0.6990(3) 0.3193(2) 0.6653(2) 0.0220(7) Uani 1 1 d D . . . .
H9 H 0.726(3) 0.305(2) 0.7284(9) 0.026 Uiso 1 1 d D U . . .
B10 B 0.7479(3) 0.2783(2) 0.5881(2) 0.0229(7) Uani 1 1 d D . . . .
H10 H 0.811(2) 0.2300(16) 0.598(2) 0.027 Uiso 1 1 d D U . . .
C111 C 0.3708(3) 0.4227(2) 0.36894(18) 0.0245(6) Uani 1 1 d . . . . .
C112 C 0.3420(3) 0.5025(2) 0.3815(2) 0.0356(8) Uani 1 1 d . . . . .
H112 H 0.398850 0.542870 0.396468 0.043 Uiso 1 1 calc R U . . .
C113 C 0.2313(3) 0.5237(3) 0.3723(3) 0.0451(10) Uani 1 1 d . . . . .
H113 H 0.212132 0.578261 0.381289 0.054 Uiso 1 1 calc R U . . .
C114 C 0.1491(3) 0.4649(3) 0.3502(3) 0.0538(12) Uani 1 1 d . . . . .
H114 H 0.072640 0.479541 0.341880 0.065 Uiso 1 1 calc R U . . .
C115 C 0.1773(4) 0.3850(4) 0.3400(4) 0.0678(15) Uani 1 1 d . . . . .
H115 H 0.120521 0.344400 0.327111 0.081 Uiso 1 1 calc R U . . .
C116 C 0.2873(3) 0.3637(3) 0.3482(3) 0.0475(11) Uani 1 1 d . . . . .
H116 H 0.305968 0.308808 0.339845 0.057 Uiso 1 1 calc R U . . .
C121 C 0.5327(3) 0.3237(2) 0.31375(18) 0.0228(6) Uani 1 1 d . . . . .
C122 C 0.4918(3) 0.2445(2) 0.31532(18) 0.0260(6) Uani 1 1 d . . . . .
H122 H 0.451777 0.230595 0.352212 0.031 Uiso 1 1 calc R U . . .
C123 C 0.5094(3) 0.1864(2) 0.2634(2) 0.0317(8) Uani 1 1 d . . . . .
H123 H 0.481654 0.132481 0.264575 0.038 Uiso 1 1 calc R U . . .
C124 C 0.5674(3) 0.2067(3) 0.2099(2) 0.0412(9) Uani 1 1 d . . . . .
H124 H 0.579122 0.166472 0.174162 0.049 Uiso 1 1 calc R U . . .
C125 C 0.6084(3) 0.2844(3) 0.2074(2) 0.0386(9) Uani 1 1 d . . . . .
H125 H 0.648543 0.297684 0.170345 0.046 Uiso 1 1 calc R U . . .
C126 C 0.5908(3) 0.3436(2) 0.25956(19) 0.0291(7) Uani 1 1 d . . . . .
H126 H 0.618511 0.397400 0.257974 0.035 Uiso 1 1 calc R U . . .
C211 C 0.3507(3) 0.39917(19) 0.64943(17) 0.0222(6) Uani 1 1 d . . . . .
C212 C 0.2574(3) 0.3707(2) 0.59171(19) 0.0281(7) Uani 1 1 d . . . . .
H212 H 0.253836 0.315287 0.575240 0.034 Uiso 1 1 calc R U . . .
C213 C 0.1702(3) 0.4233(2) 0.5585(2) 0.0374(9) Uani 1 1 d . . . . .
H213 H 0.107008 0.404318 0.518530 0.045 Uiso 1 1 calc R U . . .
C214 C 0.1747(4) 0.5031(3) 0.5832(3) 0.0462(10) Uani 1 1 d . . . . .
H214 H 0.114330 0.538969 0.560195 0.055 Uiso 1 1 calc R U . . .
C215 C 0.2660(4) 0.5317(2) 0.6411(3) 0.0501(11) Uani 1 1 d . . . . .
H215 H 0.267966 0.586836 0.658000 0.060 Uiso 1 1 calc R U . . .
C216 C 0.3547(3) 0.4801(2) 0.6745(2) 0.0344(8) Uani 1 1 d . . . . .
H216 H 0.417850 0.499675 0.714176 0.041 Uiso 1 1 calc R U . . .
C221 C 0.4193(2) 0.23395(18) 0.70240(17) 0.0201(6) Uani 1 1 d . . . . .
C222 C 0.3863(3) 0.17706(19) 0.64077(18) 0.0238(6) Uani 1 1 d . . . . .
H222 H 0.386770 0.191652 0.588722 0.029 Uiso 1 1 calc R U . . .
C223 C 0.3535(3) 0.1002(2) 0.6560(2) 0.0277(7) Uani 1 1 d . . . . .
H223 H 0.331405 0.061555 0.614448 0.033 Uiso 1 1 calc R U . . .
C224 C 0.3523(3) 0.07877(19) 0.7318(2) 0.0273(7) Uani 1 1 d . . . . .
H224 H 0.332017 0.024903 0.742309 0.033 Uiso 1 1 calc R U . . .
C225 C 0.3807(3) 0.1356(2) 0.79229(19) 0.0269(7) Uani 1 1 d . . . . .
H225 H 0.376928 0.121450 0.843718 0.032 Uiso 1 1 calc R U . . .
C226 C 0.4146(3) 0.2133(2) 0.77758(18) 0.0231(6) Uani 1 1 d . . . . .
H226 H 0.434596 0.252259 0.819028 0.028 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 I1 2.6795(5) . yes
Mn1 I2 2.6780(5) . yes
Mn1 O1 2.044(2) . yes
Mn1 O2 2.044(2) 2_564 ?
O1 P1 1.490(2) . ?
P1 C1 1.851(3) . ?
P1 C111 1.794(3) . ?
P1 C121 1.780(3) . ?
O2 P2 1.495(2) . ?
P2 C2 1.844(3) . ?
P2 C211 1.784(3) . ?
P2 C221 1.788(3) . ?
C1 B1 1.696(4) . ?
C1 B2 1.707(5) . ?
C1 B3 1.734(4) . ?
C1 B6 1.728(4) . ?
C1 B7 1.733(4) . ?
C2 B1 1.709(4) . ?
C2 B2 1.719(4) . ?
C2 B4 1.728(4) . ?
C2 B5 1.725(4) . ?
C2 B9 1.733(4) . ?
B1 H1 1.105(13) . ?
B1 B2 1.799(4) . ?
B1 B5 1.775(5) . ?
B1 B6 1.774(5) . ?
B2 H2 1.098(13) . ?
B2 B3 1.757(5) . ?
B2 B4 1.767(5) . ?
B3 H3 1.095(13) . ?
B3 B4 1.761(5) . ?
B3 B7 1.787(5) . ?
B3 B8 1.766(5) . ?
B4 H4 1.091(13) . ?
B4 B8 1.780(5) . ?
B4 B9 1.790(5) . ?
B5 H5 1.099(13) . ?
B5 B6 1.772(5) . ?
B5 B9 1.778(5) . ?
B5 B10 1.782(5) . ?
B6 H6 1.086(13) . ?
B6 B7 1.788(5) . ?
B6 B10 1.777(5) . ?
B7 H7 1.087(13) . ?
B7 B8 1.778(5) . ?
B7 B10 1.782(5) . ?
B8 H8 1.093(13) . ?
B8 B9 1.778(5) . ?
B8 B10 1.789(5) . ?
B9 H9 1.097(13) . ?
B9 B10 1.770(5) . ?
B10 H10 1.097(13) . ?
C111 C112 1.389(5) . ?
C111 C116 1.391(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.383(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.378(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.380(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.378(6) . ?
C116 H116 0.9500 . ?
C121 C122 1.396(4) . ?
C121 C126 1.387(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.380(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.378(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.377(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.395(5) . ?
C126 H126 0.9500 . ?
C211 C212 1.393(4) . ?
C211 C216 1.394(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.381(5) . ?
C213 H213 0.9500 . ?
C213 C214 1.374(6) . ?
C214 H214 0.9500 . ?
C214 C215 1.379(6) . ?
C215 H215 0.9500 . ?
C215 C216 1.383(5) . ?
C216 H216 0.9500 . ?
C221 C222 1.403(4) . ?
C221 C226 1.385(4) . ?
C222 H222 0.9500 . ?
C222 C223 1.373(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.385(5) . ?
C224 H224 0.9500 . ?
C224 C225 1.386(5) . ?
C225 H225 0.9500 . ?
C225 C226 1.387(4) . ?
C226 H226 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
I2 Mn1 I1 114.109(17) . . yes
O1 Mn1 I1 104.33(7) . . yes
O1 Mn1 I2 115.24(7) . . yes
O1 Mn1 O2 95.27(9) . 2_564 yes
O2 Mn1 I1 121.87(7) 2_564 . yes
O2 Mn1 I2 104.97(6) 2_564 . yes
P1 O1 Mn1 160.42(15) . . ?
O1 P1 C1 108.65(12) . . ?
O1 P1 C111 110.16(14) . . ?
O1 P1 C121 110.35(15) . . ?
C111 P1 C1 108.16(14) . . ?
C121 P1 C1 108.07(14) . . ?
C121 P1 C111 111.36(15) . . ?
P2 O2 Mn1 176.42(15) . 2_565 ?
O2 P2 C2 107.14(13) . . ?
O2 P2 C211 111.68(14) . . ?
O2 P2 C221 111.21(13) . . ?
C211 P2 C2 106.73(13) . . ?
C211 P2 C221 109.21(14) . . ?
C221 P2 C2 110.77(14) . . ?
B1 C1 P1 121.36(19) . . ?
B1 C1 B2 63.81(19) . . ?
B1 C1 B3 113.9(2) . . ?
B1 C1 B6 62.39(19) . . ?
B1 C1 B7 113.8(2) . . ?
B2 C1 P1 115.35(19) . . ?
B2 C1 B3 61.41(19) . . ?
B2 C1 B6 114.8(2) . . ?
B2 C1 B7 113.3(2) . . ?
B3 C1 P1 113.72(18) . . ?
B6 C1 P1 122.8(2) . . ?
B6 C1 B3 113.3(2) . . ?
B6 C1 B7 62.19(19) . . ?
B7 C1 P1 117.7(2) . . ?
B7 C1 B3 62.04(19) . . ?
B1 C2 P2 122.8(2) . . ?
B1 C2 B2 63.29(18) . . ?
B1 C2 B4 113.9(2) . . ?
B1 C2 B5 62.24(18) . . ?
B1 C2 B9 113.1(2) . . ?
B2 C2 P2 116.82(19) . . ?
B2 C2 B4 61.70(18) . . ?
B2 C2 B5 114.3(2) . . ?
B2 C2 B9 113.0(2) . . ?
B4 C2 P2 112.98(19) . . ?
B4 C2 B9 62.29(18) . . ?
B5 C2 P2 122.2(2) . . ?
B5 C2 B4 113.7(2) . . ?
B5 C2 B9 61.89(18) . . ?
B9 C2 P2 116.7(2) . . ?
C1 B1 C2 102.2(2) . . ?
C1 B1 H1 120.7(18) . . ?
C1 B1 B2 58.39(18) . . ?
C1 B1 B5 105.7(2) . . ?
C1 B1 B6 59.69(19) . . ?
C2 B1 H1 123.9(19) . . ?
C2 B1 B2 58.61(17) . . ?
C2 B1 B5 59.30(17) . . ?
C2 B1 B6 105.5(2) . . ?
B2 B1 H1 114.7(18) . . ?
B5 B1 H1 128.3(18) . . ?
B5 B1 B2 108.1(2) . . ?
B6 B1 H1 126.1(19) . . ?
B6 B1 B2 108.2(2) . . ?
B6 B1 B5 59.91(19) . . ?
C1 B2 C2 101.4(2) . . ?
C1 B2 B1 57.80(18) . . ?
C1 B2 H2 121.8(18) . . ?
C1 B2 B3 60.04(19) . . ?
C1 B2 B4 105.9(2) . . ?
C2 B2 B1 58.10(17) . . ?
C2 B2 H2 126.3(19) . . ?
C2 B2 B3 105.3(2) . . ?
C2 B2 B4 59.40(17) . . ?
B1 B2 H2 118.9(18) . . ?
B3 B2 B1 107.9(2) . . ?
B3 B2 H2 122.7(18) . . ?
B3 B2 B4 60.0(2) . . ?
B4 B2 B1 107.8(2) . . ?
B4 B2 H2 125.4(18) . . ?
C1 B3 B2 58.55(18) . . ?
C1 B3 H3 120.1(19) . . ?
C1 B3 B4 105.0(2) . . ?
C1 B3 B7 58.96(18) . . ?
C1 B3 B8 105.2(2) . . ?
B2 B3 H3 120.0(19) . . ?
B2 B3 B4 60.31(19) . . ?
B2 B3 B7 108.4(2) . . ?
B2 B3 B8 108.9(2) . . ?
B4 B3 H3 126(2) . . ?
B4 B3 B7 108.6(2) . . ?
B4 B3 B8 60.6(2) . . ?
B7 B3 H3 119(2) . . ?
B8 B3 H3 125.2(19) . . ?
B8 B3 B7 60.1(2) . . ?
C2 B4 B2 58.90(17) . . ?
C2 B4 B3 104.8(2) . . ?
C2 B4 H4 117.2(19) . . ?
C2 B4 B8 105.0(2) . . ?
C2 B4 B9 59.00(18) . . ?
B2 B4 H4 118.1(18) . . ?
B2 B4 B8 107.8(2) . . ?
B2 B4 B9 108.0(2) . . ?
B3 B4 B2 59.74(19) . . ?
B3 B4 H4 127.7(19) . . ?
B3 B4 B8 59.8(2) . . ?
B3 B4 B9 107.5(3) . . ?
B8 B4 H4 128.7(18) . . ?
B8 B4 B9 59.7(2) . . ?
B9 B4 H4 120.1(18) . . ?
C2 B5 B1 58.46(17) . . ?
C2 B5 H5 116.7(19) . . ?
C2 B5 B6 105.0(2) . . ?
C2 B5 B9 59.30(18) . . ?
C2 B5 B10 105.1(2) . . ?
B1 B5 H5 115.1(19) . . ?
B1 B5 B9 107.9(2) . . ?
B1 B5 B10 107.8(2) . . ?
B6 B5 B1 60.02(18) . . ?
B6 B5 H5 125.5(19) . . ?
B6 B5 B9 107.8(2) . . ?
B6 B5 B10 60.00(19) . . ?
B9 B5 H5 122.9(19) . . ?
B9 B5 B10 59.6(2) . . ?
B10 B5 H5 131.0(19) . . ?
C1 B6 B1 57.93(18) . . ?
C1 B6 B5 104.5(2) . . ?
C1 B6 H6 120.0(18) . . ?
C1 B6 B7 59.04(18) . . ?
C1 B6 B10 105.1(2) . . ?
B1 B6 H6 122.4(19) . . ?
B1 B6 B7 107.5(2) . . ?
B1 B6 B10 108.1(2) . . ?
B5 B6 B1 60.07(19) . . ?
B5 B6 H6 127.6(19) . . ?
B5 B6 B7 108.1(2) . . ?
B5 B6 B10 60.3(2) . . ?
B7 B6 H6 118(2) . . ?
B10 B6 H6 124.4(19) . . ?
B10 B6 B7 59.98(19) . . ?
C1 B7 B3 58.99(18) . . ?
C1 B7 B6 58.77(18) . . ?
C1 B7 H7 115.3(18) . . ?
C1 B7 B8 104.7(2) . . ?
C1 B7 B10 104.7(2) . . ?
B3 B7 B6 108.0(2) . . ?
B3 B7 H7 117(2) . . ?
B6 B7 H7 119.5(19) . . ?
B8 B7 B3 59.38(19) . . ?
B8 B7 B6 108.0(2) . . ?
B8 B7 H7 128.7(18) . . ?
B8 B7 B10 60.3(2) . . ?
B10 B7 B3 107.7(3) . . ?
B10 B7 B6 59.72(19) . . ?
B10 B7 H7 130.7(19) . . ?
B3 B8 B4 59.6(2) . . ?
B3 B8 B7 60.56(19) . . ?
B3 B8 H8 124(2) . . ?
B3 B8 B9 107.8(2) . . ?
B3 B8 B10 108.3(2) . . ?
B4 B8 H8 123(2) . . ?
B4 B8 B10 108.1(2) . . ?
B7 B8 B4 108.2(2) . . ?
B7 B8 H8 122(2) . . ?
B7 B8 B9 107.6(2) . . ?
B7 B8 B10 59.9(2) . . ?
B9 B8 B4 60.42(19) . . ?
B9 B8 H8 120(2) . . ?
B9 B8 B10 59.5(2) . . ?
B10 B8 H8 119.4(19) . . ?
C2 B9 B4 58.71(18) . . ?
C2 B9 B5 58.82(18) . . ?
C2 B9 B8 104.9(2) . . ?
C2 B9 H9 117(2) . . ?
C2 B9 B10 105.3(2) . . ?
B4 B9 H9 117.8(18) . . ?
B5 B9 B4 108.2(2) . . ?
B5 B9 H9 119.2(18) . . ?
B8 B9 B4 59.8(2) . . ?
B8 B9 B5 108.6(2) . . ?
B8 B9 H9 127.9(19) . . ?
B10 B9 B4 108.5(2) . . ?
B10 B9 B5 60.3(2) . . ?
B10 B9 B8 60.6(2) . . ?
B10 B9 H9 128.8(19) . . ?
B5 B10 B8 107.9(2) . . ?
B5 B10 H10 115.4(19) . . ?
B6 B10 B5 59.71(19) . . ?
B6 B10 B7 60.30(19) . . ?
B6 B10 B8 108.0(2) . . ?
B6 B10 H10 116.7(19) . . ?
B7 B10 B5 107.9(2) . . ?
B7 B10 B8 59.71(19) . . ?
B7 B10 H10 125.0(19) . . ?
B8 B10 H10 128.8(19) . . ?
B9 B10 B5 60.06(19) . . ?
B9 B10 B6 107.9(2) . . ?
B9 B10 B7 107.7(2) . . ?
B9 B10 B8 59.9(2) . . ?
B9 B10 H10 122.5(19) . . ?
C112 C111 P1 117.3(3) . . ?
C112 C111 C116 119.3(3) . . ?
C116 C111 P1 123.4(3) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 C111 120.6(4) . . ?
C113 C112 H112 119.7 . . ?
C112 C113 H113 120.3 . . ?
C114 C113 C112 119.5(4) . . ?
C114 C113 H113 120.3 . . ?
C113 C114 H114 119.9 . . ?
C113 C114 C115 120.2(4) . . ?
C115 C114 H114 119.9 . . ?
C114 C115 H115 119.8 . . ?
C116 C115 C114 120.5(4) . . ?
C116 C115 H115 119.8 . . ?
C111 C116 H116 120.1 . . ?
C115 C116 C111 119.8(4) . . ?
C115 C116 H116 120.1 . . ?
C122 C121 P1 123.1(3) . . ?
C126 C121 P1 117.3(3) . . ?
C126 C121 C122 119.6(3) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 C121 120.1(3) . . ?
C123 C122 H122 119.9 . . ?
C122 C123 H123 120.1 . . ?
C124 C123 C122 119.8(3) . . ?
C124 C123 H123 120.1 . . ?
C123 C124 H124 119.5 . . ?
C125 C124 C123 120.9(3) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 H125 120.2 . . ?
C124 C125 C126 119.6(4) . . ?
C126 C125 H125 120.2 . . ?
C121 C126 C125 120.0(3) . . ?
C121 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C212 C211 P2 121.7(2) . . ?
C212 C211 C216 119.9(3) . . ?
C216 C211 P2 118.3(2) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 C211 119.7(3) . . ?
C213 C212 H212 120.1 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.1(4) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 119.7 . . ?
C213 C214 C215 120.6(4) . . ?
C215 C214 H214 119.7 . . ?
C214 C215 H215 119.9 . . ?
C214 C215 C216 120.1(4) . . ?
C216 C215 H215 119.9 . . ?
C211 C216 H216 120.3 . . ?
C215 C216 C211 119.5(3) . . ?
C215 C216 H216 120.3 . . ?
C222 C221 P2 124.7(2) . . ?
C226 C221 P2 115.4(2) . . ?
C226 C221 C222 119.9(3) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 C221 119.7(3) . . ?
C223 C222 H222 120.1 . . ?
C222 C223 H223 119.8 . . ?
C222 C223 C224 120.4(3) . . ?
C224 C223 H223 119.8 . . ?
C223 C224 H224 119.9 . . ?
C223 C224 C225 120.2(3) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 120.1 . . ?
C224 C225 C226 119.9(3) . . ?
C226 C225 H225 120.1 . . ?
C221 C226 C225 119.9(3) . . ?
C221 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_md444
_database_code_depnum_ccdc_archive 'CCDC 2035961'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2020-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 B10 Cl2 Mn O2 P2'
_chemical_formula_sum            'C26 H30 B10 Cl2 Mn O2 P2'
_chemical_formula_weight         670.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.4791(13)
_cell_length_b                   18.4495(13)
_cell_length_c                   20.8342(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6334.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1066 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.8872. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52131
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5133
_reflns_number_total             6476
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+6.1678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.b Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.46751(2) 0.26484(2) 0.35479(2) 0.02367(10) Uani 1 1 d . . . . .
Cl1 Cl 0.38141(5) 0.16581(4) 0.35319(4) 0.0451(2) Uani 1 1 d . . . . .
Cl2 Cl 0.40741(5) 0.37071(4) 0.39192(3) 0.03892(18) Uani 1 1 d . . . . .
P1 P 0.64088(4) 0.24260(3) 0.45014(3) 0.01794(13) Uani 1 1 d . . . . .
P2 P 0.58617(4) 0.22166(3) 0.72610(3) 0.01884(14) Uani 1 1 d . . . . .
O1 O 0.57799(10) 0.24366(9) 0.39844(7) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.50902(10) 0.20968(9) 0.76275(7) 0.0228(4) Uani 1 1 d . . . . .
C1 C 0.59901(14) 0.19299(12) 0.52001(10) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.57358(14) 0.18342(12) 0.64494(10) 0.0181(5) Uani 1 1 d . . . . .
C11 C 0.73059(14) 0.19578(12) 0.42431(10) 0.0195(5) Uani 1 1 d . . . . .
C12 C 0.79728(15) 0.18228(12) 0.46375(11) 0.0219(5) Uani 1 1 d . . . . .
H12 H 0.797196 0.198932 0.506900 0.026 Uiso 1 1 calc R . . . .
C13 C 0.86349(15) 0.14474(13) 0.44025(12) 0.0244(5) Uani 1 1 d . . . . .
H13 H 0.908644 0.135358 0.467358 0.029 Uiso 1 1 calc R . . . .
C14 C 0.86416(17) 0.12070(14) 0.37710(12) 0.0307(6) Uani 1 1 d . . . . .
H14 H 0.909973 0.095281 0.360988 0.037 Uiso 1 1 calc R . . . .
C15 C 0.79858(18) 0.13361(16) 0.33776(13) 0.0370(7) Uani 1 1 d . . . . .
H15 H 0.799311 0.117266 0.294526 0.044 Uiso 1 1 calc R . . . .
C16 C 0.73128(16) 0.17054(14) 0.36125(11) 0.0278(6) Uani 1 1 d . . . . .
H16 H 0.685683 0.178585 0.334275 0.033 Uiso 1 1 calc R . . . .
C21 C 0.66388(15) 0.33210(12) 0.47824(10) 0.0202(5) Uani 1 1 d . . . . .
C22 C 0.60028(16) 0.38237(13) 0.47716(12) 0.0272(5) Uani 1 1 d . . . . .
H22 H 0.548787 0.369043 0.460399 0.033 Uiso 1 1 calc R . . . .
C23 C 0.61281(17) 0.45126(14) 0.50055(14) 0.0337(6) Uani 1 1 d . . . . .
H23 H 0.569678 0.485410 0.499864 0.040 Uiso 1 1 calc R . . . .
C24 C 0.68739(17) 0.47121(14) 0.52498(13) 0.0315(6) Uani 1 1 d . . . . .
H24 H 0.695114 0.518670 0.541582 0.038 Uiso 1 1 calc R . . . .
C25 C 0.75073(17) 0.42231(13) 0.52531(13) 0.0310(6) Uani 1 1 d . . . . .
H25 H 0.802285 0.436481 0.541408 0.037 Uiso 1 1 calc R . . . .
C26 C 0.73936(16) 0.35231(13) 0.50215(11) 0.0258(5) Uani 1 1 d . . . . .
H26 H 0.782873 0.318537 0.502660 0.031 Uiso 1 1 calc R . . . .
C31 C 0.66834(15) 0.17272(12) 0.76236(10) 0.0217(5) Uani 1 1 d . . . . .
C32 C 0.74993(16) 0.18296(14) 0.74709(12) 0.0279(5) Uani 1 1 d . . . . .
H32 H 0.765140 0.219530 0.717329 0.033 Uiso 1 1 calc R . . . .
C33 C 0.80866(17) 0.13999(15) 0.77520(12) 0.0319(6) Uani 1 1 d . . . . .
H33 H 0.864222 0.147131 0.764806 0.038 Uiso 1 1 calc R . . . .
C34 C 0.78671(17) 0.08652(15) 0.81850(12) 0.0320(6) Uani 1 1 d . . . . .
H34 H 0.827245 0.057102 0.837800 0.038 Uiso 1 1 calc R . . . .
C35 C 0.70636(18) 0.07592(14) 0.83363(12) 0.0332(6) Uani 1 1 d . . . . .
H35 H 0.691722 0.039230 0.863454 0.040 Uiso 1 1 calc R . . . .
C36 C 0.64636(16) 0.11845(13) 0.80564(11) 0.0263(5) Uani 1 1 d . . . . .
H36 H 0.590879 0.110618 0.815899 0.032 Uiso 1 1 calc R . . . .
C41 C 0.60491(15) 0.31666(12) 0.71688(11) 0.0229(5) Uani 1 1 d . . . . .
C42 C 0.54153(18) 0.36258(14) 0.73447(12) 0.0322(6) Uani 1 1 d . . . . .
H42 H 0.492447 0.342878 0.750821 0.039 Uiso 1 1 calc R . . . .
C43 C 0.5501(2) 0.43720(15) 0.72810(15) 0.0449(8) Uani 1 1 d . . . . .
H43 H 0.506974 0.468457 0.740274 0.054 Uiso 1 1 calc R . . . .
C44 C 0.6210(2) 0.46582(15) 0.70419(14) 0.0457(8) Uani 1 1 d . . . . .
H44 H 0.626400 0.516827 0.699610 0.055 Uiso 1 1 calc R . . . .
C45 C 0.6844(2) 0.42110(15) 0.68681(13) 0.0388(7) Uani 1 1 d . . . . .
H45 H 0.733520 0.441373 0.671035 0.047 Uiso 1 1 calc R . . . .
C46 C 0.67647(17) 0.34667(14) 0.69235(12) 0.0301(6) Uani 1 1 d . . . . .
H46 H 0.719712 0.315881 0.679463 0.036 Uiso 1 1 calc R . . . .
B1 B 0.54354(17) 0.11586(15) 0.50269(13) 0.0228(6) Uani 1 1 d . . . . .
H1 H 0.533925 0.093612 0.453258 0.027 Uiso 1 1 calc R . . . .
B2 B 0.49473(17) 0.19742(15) 0.52815(12) 0.0220(6) Uani 1 1 d . . . . .
H2 H 0.453265 0.228238 0.495446 0.026 Uiso 1 1 calc R . . . .
B3 B 0.56029(17) 0.24218(14) 0.58242(12) 0.0191(5) Uani 1 1 d . . . . .
H3 H 0.561649 0.302718 0.586259 0.023 Uiso 1 1 calc R . . . .
B4 B 0.65079(17) 0.18798(14) 0.59058(12) 0.0188(5) Uani 1 1 d . . . . .
H4 H 0.711516 0.213172 0.599788 0.023 Uiso 1 1 calc R . . . .
B5 B 0.63975(17) 0.10993(14) 0.54146(12) 0.0204(5) Uani 1 1 d . . . . .
H5 H 0.693008 0.083692 0.517469 0.024 Uiso 1 1 calc R . . . .
B6 B 0.47762(17) 0.19130(15) 0.61199(12) 0.0211(6) Uani 1 1 d . . . . .
H6 H 0.424677 0.217967 0.636040 0.025 Uiso 1 1 calc R . . . .
B7 B 0.46689(18) 0.11269(15) 0.56278(13) 0.0244(6) Uani 1 1 d . . . . .
H7 H 0.406153 0.087467 0.553671 0.029 Uiso 1 1 calc R . . . .
B8 B 0.55655(19) 0.05901(15) 0.57088(13) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.554714 -0.001520 0.567049 0.031 Uiso 1 1 calc R . . . .
B9 B 0.62327(17) 0.10350(14) 0.62498(12) 0.0211(6) Uani 1 1 d . . . . .
H9 H 0.665338 0.073066 0.657478 0.025 Uiso 1 1 calc R . . . .
B10 B 0.51623(17) 0.10542(14) 0.63823(13) 0.0220(6) Uani 1 1 d . . . . .
H10 H 0.488237 0.076030 0.679733 0.026 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.3135(8) . ?
Mn1 Cl2 2.3227(8) . ?
Mn1 O1 2.0723(17) . ?
Mn1 O2 2.0896(15) 7_565 ?
P1 O1 1.4948(16) . ?
P1 C1 1.853(2) . ?
P1 C11 1.795(2) . ?
P1 C21 1.793(2) . ?
P2 O2 1.4994(17) . ?
P2 C2 1.844(2) . ?
P2 C31 1.794(2) . ?
P2 C41 1.790(2) . ?
C1 B1 1.729(3) . ?
C1 B2 1.729(4) . ?
C1 B3 1.709(3) . ?
C1 B4 1.702(3) . ?
C1 B5 1.732(3) . ?
C2 B3 1.709(3) . ?
C2 B4 1.705(3) . ?
C2 B6 1.730(4) . ?
C2 B9 1.737(3) . ?
C2 B10 1.727(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C21 C22 1.400(3) . ?
C21 C26 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C31 C32 1.395(4) . ?
C31 C36 1.395(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(4) . ?
C46 H46 0.9500 . ?
B1 H1 1.1200 . ?
B1 B2 1.787(4) . ?
B1 B5 1.783(4) . ?
B1 B7 1.779(4) . ?
B1 B8 1.779(4) . ?
B2 H2 1.1200 . ?
B2 B3 1.769(4) . ?
B2 B6 1.773(4) . ?
B2 B7 1.782(4) . ?
B3 H3 1.1200 . ?
B3 B4 1.804(4) . ?
B3 B6 1.765(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.776(4) . ?
B4 B9 1.774(4) . ?
B5 H5 1.1200 . ?
B5 B8 1.771(4) . ?
B5 B9 1.765(4) . ?
B6 H6 1.1200 . ?
B6 B7 1.785(4) . ?
B6 B10 1.793(4) . ?
B7 H7 1.1200 . ?
B7 B8 1.787(4) . ?
B7 B10 1.775(4) . ?
B8 H8 1.1200 . ?
B8 B9 1.776(4) . ?
B8 B10 1.773(4) . ?
B9 H9 1.1200 . ?
B9 B10 1.786(4) . ?
B10 H10 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 Cl2 114.04(3) . . ?
O1 Mn1 Cl1 113.34(5) . . ?
O1 Mn1 Cl2 112.77(5) . . ?
O1 Mn1 O2 99.06(6) . 7_565 ?
O2 Mn1 Cl1 111.43(5) 7_565 . ?
O2 Mn1 Cl2 104.84(5) 7_565 . ?
O1 P1 C1 108.33(10) . . ?
O1 P1 C11 111.19(10) . . ?
O1 P1 C21 111.71(10) . . ?
C11 P1 C1 107.73(10) . . ?
C21 P1 C1 106.09(10) . . ?
C21 P1 C11 111.53(11) . . ?
O2 P2 C2 108.37(10) . . ?
O2 P2 C31 110.56(10) . . ?
O2 P2 C41 110.20(11) . . ?
C31 P2 C2 106.17(10) . . ?
C41 P2 C2 107.20(10) . . ?
C41 P2 C31 114.06(11) . . ?
P1 O1 Mn1 158.09(11) . . ?
P2 O2 Mn1 135.38(10) . 7_566 ?
B1 C1 P1 116.06(15) . . ?
B1 C1 B5 62.01(15) . . ?
B2 C1 P1 115.08(15) . . ?
B2 C1 B1 62.22(15) . . ?
B2 C1 B5 113.70(18) . . ?
B3 C1 P1 118.32(15) . . ?
B3 C1 B1 113.47(18) . . ?
B3 C1 B2 61.91(15) . . ?
B3 C1 B5 114.73(17) . . ?
B4 C1 P1 121.25(16) . . ?
B4 C1 B1 113.60(17) . . ?
B4 C1 B2 114.58(17) . . ?
B4 C1 B3 63.83(15) . . ?
B4 C1 B5 62.28(14) . . ?
B5 C1 P1 119.70(15) . . ?
B3 C2 P2 118.08(15) . . ?
B3 C2 B6 61.77(15) . . ?
B3 C2 B9 114.60(17) . . ?
B3 C2 B10 113.37(18) . . ?
B4 C2 P2 120.41(16) . . ?
B4 C2 B3 63.77(14) . . ?
B4 C2 B6 114.47(17) . . ?
B4 C2 B9 62.04(14) . . ?
B4 C2 B10 113.30(18) . . ?
B6 C2 P2 115.76(15) . . ?
B6 C2 B9 114.02(18) . . ?
B9 C2 P2 119.43(15) . . ?
B10 C2 P2 117.04(15) . . ?
B10 C2 B6 62.46(15) . . ?
B10 C2 B9 62.06(15) . . ?
C12 C11 P1 123.95(17) . . ?
C16 C11 P1 116.74(18) . . ?
C16 C11 C12 119.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C22 C21 P1 116.54(18) . . ?
C26 C21 P1 123.58(18) . . ?
C26 C21 C22 119.9(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.6(2) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C32 C31 P2 124.29(18) . . ?
C32 C31 C36 119.7(2) . . ?
C36 C31 P2 115.94(19) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C42 C41 P2 116.0(2) . . ?
C42 C41 C46 119.1(2) . . ?
C46 C41 P2 124.9(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C1 B1 H1 124.6 . . ?
C1 B1 B2 58.88(14) . . ?
C1 B1 B5 59.06(14) . . ?
C1 B1 B7 104.81(18) . . ?
C1 B1 B8 104.77(18) . . ?
B2 B1 H1 121.2 . . ?
B5 B1 H1 121.3 . . ?
B5 B1 B2 108.52(18) . . ?
B7 B1 H1 122.3 . . ?
B7 B1 B2 59.95(15) . . ?
B7 B1 B5 108.09(19) . . ?
B8 B1 H1 122.4 . . ?
B8 B1 B2 108.29(19) . . ?
B8 B1 B5 59.66(16) . . ?
B8 B1 B7 60.28(16) . . ?
C1 B2 B1 58.90(14) . . ?
C1 B2 H2 124.8 . . ?
C1 B2 B3 58.50(14) . . ?
C1 B2 B6 104.58(18) . . ?
C1 B2 B7 104.72(19) . . ?
B1 B2 H2 121.4 . . ?
B3 B2 B1 107.94(19) . . ?
B3 B2 H2 121.6 . . ?
B3 B2 B6 59.81(15) . . ?
B3 B2 B7 107.94(19) . . ?
B6 B2 B1 108.08(19) . . ?
B6 B2 H2 122.3 . . ?
B6 B2 B7 60.28(15) . . ?
B7 B2 B1 59.82(15) . . ?
B7 B2 H2 122.3 . . ?
C1 B3 B2 59.59(14) . . ?
C1 B3 H3 125.2 . . ?
C1 B3 B4 57.90(14) . . ?
C1 B3 B6 105.73(18) . . ?
C2 B3 C1 101.26(17) . . ?
C2 B3 B2 105.63(18) . . ?
C2 B3 H3 125.1 . . ?
C2 B3 B4 58.02(14) . . ?
C2 B3 B6 59.71(14) . . ?
B2 B3 H3 121.6 . . ?
B2 B3 B4 107.85(18) . . ?
B4 B3 H3 122.0 . . ?
B6 B3 B2 60.22(15) . . ?
B6 B3 H3 121.4 . . ?
B6 B3 B4 108.08(18) . . ?
C1 B4 C2 101.67(18) . . ?
C1 B4 B3 58.27(14) . . ?
C1 B4 H4 125.0 . . ?
C1 B4 B5 59.67(14) . . ?
C1 B4 B9 105.57(18) . . ?
C2 B4 B3 58.20(14) . . ?
C2 B4 H4 125.0 . . ?
C2 B4 B5 105.45(18) . . ?
C2 B4 B9 59.86(14) . . ?
B3 B4 H4 121.7 . . ?
B5 B4 B3 108.09(18) . . ?
B5 B4 H4 121.8 . . ?
B9 B4 B3 108.29(19) . . ?
B9 B4 H4 121.6 . . ?
B9 B4 B5 59.63(14) . . ?
C1 B5 B1 58.93(14) . . ?
C1 B5 B4 58.06(13) . . ?
C1 B5 H5 124.8 . . ?
C1 B5 B8 104.98(19) . . ?
C1 B5 B9 104.73(17) . . ?
B1 B5 H5 121.4 . . ?
B4 B5 B1 107.60(18) . . ?
B4 B5 H5 121.8 . . ?
B8 B5 B1 60.07(16) . . ?
B8 B5 B4 108.05(19) . . ?
B8 B5 H5 122.1 . . ?
B9 B5 B1 108.3(2) . . ?
B9 B5 B4 60.14(14) . . ?
B9 B5 H5 122.1 . . ?
B9 B5 B8 60.28(15) . . ?
C2 B6 B2 104.54(18) . . ?
C2 B6 B3 58.52(14) . . ?
C2 B6 H6 124.8 . . ?
C2 B6 B7 104.49(19) . . ?
C2 B6 B10 58.69(14) . . ?
B2 B6 H6 122.5 . . ?
B2 B6 B7 60.11(15) . . ?
B2 B6 B10 107.48(19) . . ?
B3 B6 B2 59.98(15) . . ?
B3 B6 H6 121.6 . . ?
B3 B6 B7 107.95(19) . . ?
B3 B6 B10 107.61(19) . . ?
B7 B6 H6 122.5 . . ?
B7 B6 B10 59.49(15) . . ?
B10 B6 H6 121.9 . . ?
B1 B7 B2 60.23(15) . . ?
B1 B7 B6 107.88(19) . . ?
B1 B7 H7 121.9 . . ?
B1 B7 B8 59.85(16) . . ?
B2 B7 B6 59.61(15) . . ?
B2 B7 H7 121.7 . . ?
B2 B7 B8 108.2(2) . . ?
B6 B7 H7 121.6 . . ?
B6 B7 B8 108.32(19) . . ?
B8 B7 H7 121.7 . . ?
B10 B7 B1 107.5(2) . . ?
B10 B7 B2 107.88(19) . . ?
B10 B7 B6 60.48(15) . . ?
B10 B7 H7 121.9 . . ?
B10 B7 B8 59.72(15) . . ?
B1 B8 B7 59.87(16) . . ?
B1 B8 H8 121.9 . . ?
B5 B8 B1 60.28(15) . . ?
B5 B8 B7 108.26(19) . . ?
B5 B8 H8 121.7 . . ?
B5 B8 B9 59.68(15) . . ?
B5 B8 B10 107.93(19) . . ?
B7 B8 H8 121.6 . . ?
B9 B8 B1 108.00(19) . . ?
B9 B8 B7 108.41(19) . . ?
B9 B8 H8 121.5 . . ?
B10 B8 B1 107.6(2) . . ?
B10 B8 B7 59.81(16) . . ?
B10 B8 H8 121.9 . . ?
B10 B8 B9 60.43(15) . . ?
C2 B9 B4 58.10(14) . . ?
C2 B9 B5 104.57(17) . . ?
C2 B9 B8 104.63(19) . . ?
C2 B9 H9 124.9 . . ?
C2 B9 B10 58.70(14) . . ?
B4 B9 B8 107.94(19) . . ?
B4 B9 H9 121.8 . . ?
B4 B9 B10 107.30(19) . . ?
B5 B9 B4 60.23(14) . . ?
B5 B9 B8 60.04(15) . . ?
B5 B9 H9 122.3 . . ?
B5 B9 B10 107.64(19) . . ?
B8 B9 H9 122.4 . . ?
B8 B9 B10 59.72(16) . . ?
B10 B9 H9 121.9 . . ?
C2 B10 B6 58.85(14) . . ?
C2 B10 B7 105.04(18) . . ?
C2 B10 B8 105.15(18) . . ?
C2 B10 B9 59.24(14) . . ?
C2 B10 H10 124.5 . . ?
B6 B10 H10 121.1 . . ?
B7 B10 B6 60.04(15) . . ?
B7 B10 B9 108.48(19) . . ?
B7 B10 H10 122.1 . . ?
B8 B10 B6 108.56(19) . . ?
B8 B10 B7 60.47(16) . . ?
B8 B10 B9 59.86(16) . . ?
B8 B10 H10 122.1 . . ?
B9 B10 B6 108.72(19) . . ?
B9 B10 H10 121.1 . . ?

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
P1 C1 B1 B2 -106.00(18) . . . . ?
P1 C1 B1 B5 111.39(18) . . . . ?
P1 C1 B1 B7 -146.13(16) . . . . ?
P1 C1 B1 B8 151.30(16) . . . . ?
P1 C1 B2 B1 107.56(17) . . . . ?
P1 C1 B2 B3 -110.12(17) . . . . ?
P1 C1 B2 B6 -149.87(15) . . . . ?
P1 C1 B2 B7 147.61(15) . . . . ?
P1 C1 B3 C2 -153.40(15) . . . . ?
P1 C1 B3 B2 104.96(18) . . . . ?
P1 C1 B3 B4 -113.07(18) . . . . ?
P1 C1 B3 B6 145.17(16) . . . . ?
P1 C1 B4 C2 149.17(15) . . . . ?
P1 C1 B4 B3 108.67(19) . . . . ?
P1 C1 B4 B5 -109.63(19) . . . . ?
P1 C1 B4 B9 -149.17(16) . . . . ?
P1 C1 B5 B1 -105.64(18) . . . . ?
P1 C1 B5 B4 112.02(19) . . . . ?
P1 C1 B5 B8 -145.79(16) . . . . ?
P1 C1 B5 B9 151.62(16) . . . . ?
P1 C11 C12 C13 178.94(18) . . . . ?
P1 C11 C16 C15 -179.9(2) . . . . ?
P1 C21 C22 C23 177.3(2) . . . . ?
P1 C21 C26 C25 -177.43(19) . . . . ?
P2 C2 B3 C1 152.41(15) . . . . ?
P2 C2 B3 B2 -146.30(16) . . . . ?
P2 C2 B3 B4 112.13(19) . . . . ?
P2 C2 B3 B6 -105.83(18) . . . . ?
P2 C2 B4 C1 -149.16(15) . . . . ?
P2 C2 B4 B3 -108.62(18) . . . . ?
P2 C2 B4 B5 149.39(15) . . . . ?
P2 C2 B4 B9 109.48(19) . . . . ?
P2 C2 B6 B2 149.62(15) . . . . ?
P2 C2 B6 B3 109.52(17) . . . . ?
P2 C2 B6 B7 -148.07(15) . . . . ?
P2 C2 B6 B10 -108.52(17) . . . . ?
P2 C2 B9 B4 -111.01(19) . . . . ?
P2 C2 B9 B5 -151.02(16) . . . . ?
P2 C2 B9 B8 146.72(16) . . . . ?
P2 C2 B9 B10 106.95(18) . . . . ?
P2 C2 B10 B6 106.51(18) . . . . ?
P2 C2 B10 B7 146.45(16) . . . . ?
P2 C2 B10 B8 -150.67(16) . . . . ?
P2 C2 B10 B9 -110.72(18) . . . . ?
P2 C31 C32 C33 -176.60(19) . . . . ?
P2 C31 C36 C35 177.17(19) . . . . ?
P2 C41 C42 C43 -179.1(2) . . . . ?
P2 C41 C46 C45 179.5(2) . . . . ?
O1 P1 C1 B1 40.94(19) . . . . ?
O1 P1 C1 B2 -28.95(18) . . . . ?
O1 P1 C1 B3 -99.17(17) . . . . ?
O1 P1 C1 B4 -174.16(16) . . . . ?
O1 P1 C1 B5 112.12(17) . . . . ?
O1 P1 C11 C12 -175.77(18) . . . . ?
O1 P1 C11 C16 2.7(2) . . . . ?
O1 P1 C21 C22 32.0(2) . . . . ?
O1 P1 C21 C26 -149.95(19) . . . . ?
O2 P2 C2 B3 105.57(18) . . . . ?
O2 P2 C2 B4 -179.95(16) . . . . ?
O2 P2 C2 B6 35.31(18) . . . . ?
O2 P2 C2 B9 -106.99(17) . . . . ?
O2 P2 C2 B10 -35.42(19) . . . . ?
O2 P2 C31 C32 -167.69(19) . . . . ?
O2 P2 C31 C36 16.2(2) . . . . ?
O2 P2 C41 C42 -10.1(2) . . . . ?
O2 P2 C41 C46 171.47(19) . . . . ?
C1 P1 O1 Mn1 59.3(3) . . . . ?
C1 P1 C11 C12 -57.2(2) . . . . ?
C1 P1 C11 C16 121.26(19) . . . . ?
C1 P1 C21 C22 -85.82(19) . . . . ?
C1 P1 C21 C26 92.2(2) . . . . ?
C1 B1 B2 B3 -33.22(16) . . . . ?
C1 B1 B2 B6 -96.5(2) . . . . ?
C1 B1 B2 B7 -133.96(19) . . . . ?
C1 B1 B5 B4 32.95(16) . . . . ?
C1 B1 B5 B8 134.04(19) . . . . ?
C1 B1 B5 B9 96.51(19) . . . . ?
C1 B1 B7 B2 39.60(17) . . . . ?
C1 B1 B7 B6 2.4(2) . . . . ?
C1 B1 B7 B8 -98.8(2) . . . . ?
C1 B1 B7 B10 -61.4(2) . . . . ?
C1 B1 B8 B5 -39.61(17) . . . . ?
C1 B1 B8 B7 98.85(19) . . . . ?
C1 B1 B8 B9 -2.4(3) . . . . ?
C1 B1 B8 B10 61.4(2) . . . . ?
C1 B2 B3 C2 -94.06(18) . . . . ?
C1 B2 B3 B4 -33.25(16) . . . . ?
C1 B2 B3 B6 -134.28(19) . . . . ?
C1 B2 B6 C2 -0.3(2) . . . . ?
C1 B2 B6 B3 39.10(16) . . . . ?
C1 B2 B6 B7 -98.9(2) . . . . ?
C1 B2 B6 B10 -61.5(2) . . . . ?
C1 B2 B7 B1 -39.59(16) . . . . ?
C1 B2 B7 B6 98.61(19) . . . . ?
C1 B2 B7 B8 -2.4(2) . . . . ?
C1 B2 B7 B10 60.7(2) . . . . ?
C1 B3 B4 C2 -131.55(18) . . . . ?
C1 B3 B4 B5 -34.24(16) . . . . ?
C1 B3 B4 B9 -97.36(19) . . . . ?
C1 B3 B6 C2 94.03(18) . . . . ?
C1 B3 B6 B2 -39.90(17) . . . . ?
C1 B3 B6 B7 -2.3(2) . . . . ?
C1 B3 B6 B10 60.5(2) . . . . ?
C1 B4 B5 B1 -33.30(17) . . . . ?
C1 B4 B5 B8 -96.7(2) . . . . ?
C1 B4 B5 B9 -134.7(2) . . . . ?
C1 B4 B9 C2 -94.65(18) . . . . ?
C1 B4 B9 B5 39.56(17) . . . . ?
C1 B4 B9 B8 1.7(2) . . . . ?
C1 B4 B9 B10 -61.2(2) . . . . ?
C1 B5 B8 B1 39.60(16) . . . . ?
C1 B5 B8 B7 2.4(2) . . . . ?
C1 B5 B8 B9 -98.64(19) . . . . ?
C1 B5 B8 B10 -60.8(2) . . . . ?
C1 B5 B9 C2 0.4(2) . . . . ?
C1 B5 B9 B4 -38.58(17) . . . . ?
C1 B5 B9 B8 99.1(2) . . . . ?
C1 B5 B9 B10 61.7(2) . . . . ?
C2 P2 O2 Mn1 -178.84(13) . . . 7_566 ?
C2 P2 C31 C32 75.0(2) . . . . ?
C2 P2 C31 C36 -101.15(19) . . . . ?
C2 P2 C41 C42 107.62(19) . . . . ?
C2 P2 C41 C46 -70.8(2) . . . . ?
C2 B3 B4 C1 131.55(18) . . . . ?
C2 B3 B4 B5 97.31(19) . . . . ?
C2 B3 B4 B9 34.19(16) . . . . ?
C2 B3 B6 B2 -133.93(19) . . . . ?
C2 B3 B6 B7 -96.32(19) . . . . ?
C2 B3 B6 B10 -33.53(16) . . . . ?
C2 B4 B5 C1 94.68(18) . . . . ?
C2 B4 B5 B1 61.4(2) . . . . ?
C2 B4 B5 B8 -2.1(2) . . . . ?
C2 B4 B5 B9 -40.02(17) . . . . ?
C2 B4 B9 B5 134.21(19) . . . . ?
C2 B4 B9 B8 96.4(2) . . . . ?
C2 B4 B9 B10 33.40(16) . . . . ?
C2 B6 B7 B1 -61.2(2) . . . . ?
C2 B6 B7 B2 -98.65(19) . . . . ?
C2 B6 B7 B8 2.1(2) . . . . ?
C2 B6 B7 B10 39.16(16) . . . . ?
C2 B6 B10 B7 -134.30(19) . . . . ?
C2 B6 B10 B8 -96.8(2) . . . . ?
C2 B6 B10 B9 -33.29(16) . . . . ?
C2 B9 B10 B6 33.14(16) . . . . ?
C2 B9 B10 B7 96.86(19) . . . . ?
C2 B9 B10 B8 134.21(19) . . . . ?
C11 P1 O1 Mn1 177.5(3) . . . . ?
C11 P1 C1 B1 -79.44(18) . . . . ?
C11 P1 C1 B2 -149.32(15) . . . . ?
C11 P1 C1 B3 140.46(17) . . . . ?
C11 P1 C1 B4 65.47(19) . . . . ?
C11 P1 C1 B5 -8.25(19) . . . . ?
C11 P1 C21 C22 157.15(18) . . . . ?
C11 P1 C21 C26 -24.8(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C11 C16 C15 -1.3(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 1.2(4) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C21 P1 O1 Mn1 -57.2(3) . . . . ?
C21 P1 C1 B1 161.01(16) . . . . ?
C21 P1 C1 B2 91.13(17) . . . . ?
C21 P1 C1 B3 20.9(2) . . . . ?
C21 P1 C1 B4 -54.09(19) . . . . ?
C21 P1 C1 B5 -127.81(17) . . . . ?
C21 P1 C11 C12 58.8(2) . . . . ?
C21 P1 C11 C16 -122.70(19) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C31 P2 O2 Mn1 65.18(17) . . . 7_566 ?
C31 P2 C2 B3 -135.64(17) . . . . ?
C31 P2 C2 B4 -61.17(19) . . . . ?
C31 P2 C2 B6 154.10(16) . . . . ?
C31 P2 C2 B9 11.8(2) . . . . ?
C31 P2 C2 B10 83.37(18) . . . . ?
C31 P2 C41 C42 -135.15(18) . . . . ?
C31 P2 C41 C46 46.4(2) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C36 C31 C32 C33 -0.6(4) . . . . ?
C41 P2 O2 Mn1 -61.83(16) . . . 7_566 ?
C41 P2 C2 B3 -13.4(2) . . . . ?
C41 P2 C2 B4 61.12(19) . . . . ?
C41 P2 C2 B6 -83.62(18) . . . . ?
C41 P2 C2 B9 134.08(17) . . . . ?
C41 P2 C2 B10 -154.35(17) . . . . ?
C41 P2 C31 C32 -42.8(2) . . . . ?
C41 P2 C31 C36 141.04(18) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C41 C46 C45 1.1(4) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 1.1(4) . . . . ?
C44 C45 C46 C41 -1.4(4) . . . . ?
C46 C41 C42 C43 -0.6(4) . . . . ?
B1 C1 B2 B3 142.32(19) . . . . ?
B1 C1 B2 B6 102.6(2) . . . . ?
B1 C1 B2 B7 40.04(17) . . . . ?
B1 C1 B3 C2 65.5(2) . . . . ?
B1 C1 B3 B2 -36.13(18) . . . . ?
B1 C1 B3 B4 105.8(2) . . . . ?
B1 C1 B3 B6 4.1(2) . . . . ?
B1 C1 B4 C2 -65.1(2) . . . . ?
B1 C1 B4 B3 -105.6(2) . . . . ?
B1 C1 B4 B5 36.07(19) . . . . ?
B1 C1 B4 B9 -3.5(2) . . . . ?
B1 C1 B5 B4 -142.34(19) . . . . ?
B1 C1 B5 B8 -40.15(17) . . . . ?
B1 C1 B5 B9 -102.7(2) . . . . ?
B1 B2 B3 C1 33.38(17) . . . . ?
B1 B2 B3 C2 -60.7(2) . . . . ?
B1 B2 B3 B4 0.1(2) . . . . ?
B1 B2 B3 B6 -100.9(2) . . . . ?
B1 B2 B6 C2 61.3(2) . . . . ?
B1 B2 B6 B3 100.7(2) . . . . ?
B1 B2 B6 B7 -37.30(18) . . . . ?
B1 B2 B6 B10 0.0(2) . . . . ?
B1 B2 B7 B6 138.2(2) . . . . ?
B1 B2 B7 B8 37.19(18) . . . . ?
B1 B2 B7 B10 100.3(2) . . . . ?
B1 B5 B8 B7 -37.16(17) . . . . ?
B1 B5 B8 B9 -138.2(2) . . . . ?
B1 B5 B8 B10 -100.4(2) . . . . ?
B1 B5 B9 C2 -61.3(2) . . . . ?
B1 B5 B9 B4 -100.2(2) . . . . ?
B1 B5 B9 B8 37.44(18) . . . . ?
B1 B5 B9 B10 0.0(2) . . . . ?
B1 B7 B8 B5 37.33(17) . . . . ?
B1 B7 B8 B9 100.6(2) . . . . ?
B1 B7 B8 B10 137.9(2) . . . . ?
B1 B7 B10 C2 61.7(2) . . . . ?
B1 B7 B10 B6 101.0(2) . . . . ?
B1 B7 B10 B8 -37.45(18) . . . . ?
B1 B7 B10 B9 -0.4(2) . . . . ?
B1 B8 B9 C2 61.1(2) . . . . ?
B1 B8 B9 B4 0.5(3) . . . . ?
B1 B8 B9 B5 -37.46(18) . . . . ?
B1 B8 B9 B10 100.4(2) . . . . ?
B1 B8 B10 C2 -61.5(2) . . . . ?
B1 B8 B10 B6 0.2(3) . . . . ?
B1 B8 B10 B7 37.49(18) . . . . ?
B1 B8 B10 B9 -101.1(2) . . . . ?
B2 C1 B1 B5 -142.61(18) . . . . ?
B2 C1 B1 B7 -40.13(17) . . . . ?
B2 C1 B1 B8 -102.7(2) . . . . ?
B2 C1 B3 C2 101.64(19) . . . . ?
B2 C1 B3 B4 141.97(18) . . . . ?
B2 C1 B3 B6 40.21(17) . . . . ?
B2 C1 B4 C2 3.8(2) . . . . ?
B2 C1 B4 B3 -36.70(18) . . . . ?
B2 C1 B4 B5 105.0(2) . . . . ?
B2 C1 B4 B9 65.5(2) . . . . ?
B2 C1 B5 B1 35.93(18) . . . . ?
B2 C1 B5 B4 -106.4(2) . . . . ?
B2 C1 B5 B8 -4.2(2) . . . . ?
B2 C1 B5 B9 -66.8(2) . . . . ?
B2 B1 B5 C1 -33.25(17) . . . . ?
B2 B1 B5 B4 -0.3(2) . . . . ?
B2 B1 B5 B8 100.8(2) . . . . ?
B2 B1 B5 B9 63.3(2) . . . . ?
B2 B1 B7 B6 -37.16(18) . . . . ?
B2 B1 B7 B8 -138.4(2) . . . . ?
B2 B1 B7 B10 -101.0(2) . . . . ?
B2 B1 B8 B5 -101.2(2) . . . . ?
B2 B1 B8 B7 37.27(18) . . . . ?
B2 B1 B8 B9 -64.0(2) . . . . ?
B2 B1 B8 B10 -0.2(3) . . . . ?
B2 B3 B4 C1 33.93(16) . . . . ?
B2 B3 B4 C2 -97.62(19) . . . . ?
B2 B3 B4 B5 -0.3(2) . . . . ?
B2 B3 B4 B9 -63.4(2) . . . . ?
B2 B3 B6 C2 133.93(19) . . . . ?
B2 B3 B6 B7 37.61(18) . . . . ?
B2 B3 B6 B10 100.4(2) . . . . ?
B2 B6 B7 B1 37.44(18) . . . . ?
B2 B6 B7 B8 100.7(2) . . . . ?
B2 B6 B7 B10 137.8(2) . . . . ?
B2 B6 B10 C2 96.69(19) . . . . ?
B2 B6 B10 B7 -37.62(18) . . . . ?
B2 B6 B10 B8 -0.2(3) . . . . ?
B2 B6 B10 B9 63.4(2) . . . . ?
B2 B7 B8 B1 -37.36(17) . . . . ?
B2 B7 B8 B5 0.0(2) . . . . ?
B2 B7 B8 B9 63.2(2) . . . . ?
B2 B7 B8 B10 100.5(2) . . . . ?
B2 B7 B10 C2 -1.9(2) . . . . ?
B2 B7 B10 B6 37.49(18) . . . . ?
B2 B7 B10 B8 -101.0(2) . . . . ?
B2 B7 B10 B9 -63.9(2) . . . . ?
B3 C1 B1 B2 36.01(18) . . . . ?
B3 C1 B1 B5 -106.6(2) . . . . ?
B3 C1 B1 B7 -4.1(2) . . . . ?
B3 C1 B1 B8 -66.7(2) . . . . ?
B3 C1 B2 B1 -142.32(19) . . . . ?
B3 C1 B2 B6 -39.75(17) . . . . ?
B3 C1 B2 B7 -102.27(19) . . . . ?
B3 C1 B4 C2 40.50(16) . . . . ?
B3 C1 B4 B5 141.70(19) . . . . ?
B3 C1 B4 B9 102.16(19) . . . . ?
B3 C1 B5 B1 104.6(2) . . . . ?
B3 C1 B5 B4 -37.76(19) . . . . ?
B3 C1 B5 B8 64.4(2) . . . . ?
B3 C1 B5 B9 1.8(3) . . . . ?
B3 C2 B4 C1 -40.54(16) . . . . ?
B3 C2 B4 B5 -101.99(19) . . . . ?
B3 C2 B4 B9 -141.90(19) . . . . ?
B3 C2 B6 B2 40.10(17) . . . . ?
B3 C2 B6 B7 102.41(19) . . . . ?
B3 C2 B6 B10 141.96(18) . . . . ?
B3 C2 B9 B4 37.50(19) . . . . ?
B3 C2 B9 B5 -2.5(3) . . . . ?
B3 C2 B9 B8 -64.8(2) . . . . ?
B3 C2 B9 B10 -104.5(2) . . . . ?
B3 C2 B10 B6 -36.26(18) . . . . ?
B3 C2 B10 B7 3.7(2) . . . . ?
B3 C2 B10 B8 66.6(2) . . . . ?
B3 C2 B10 B9 106.5(2) . . . . ?
B3 B2 B6 C2 -39.38(16) . . . . ?
B3 B2 B6 B7 -138.0(2) . . . . ?
B3 B2 B6 B10 -100.6(2) . . . . ?
B3 B2 B7 B1 -100.7(2) . . . . ?
B3 B2 B7 B6 37.48(18) . . . . ?
B3 B2 B7 B8 -63.5(2) . . . . ?
B3 B2 B7 B10 -0.4(3) . . . . ?
B3 B4 B5 C1 33.68(16) . . . . ?
B3 B4 B5 B1 0.4(2) . . . . ?
B3 B4 B5 B8 -63.1(2) . . . . ?
B3 B4 B5 B9 -101.0(2) . . . . ?
B3 B4 B9 C2 -33.53(16) . . . . ?
B3 B4 B9 B5 100.68(19) . . . . ?
B3 B4 B9 B8 62.9(2) . . . . ?
B3 B4 B9 B10 -0.1(2) . . . . ?
B3 B6 B7 B1 -0.1(2) . . . . ?
B3 B6 B7 B2 -37.55(18) . . . . ?
B3 B6 B7 B8 63.2(2) . . . . ?
B3 B6 B7 B10 100.3(2) . . . . ?
B3 B6 B10 C2 33.46(16) . . . . ?
B3 B6 B10 B7 -100.8(2) . . . . ?
B3 B6 B10 B8 -63.4(2) . . . . ?
B3 B6 B10 B9 0.2(2) . . . . ?
B4 C1 B1 B2 106.4(2) . . . . ?
B4 C1 B1 B5 -36.17(18) . . . . ?
B4 C1 B1 B7 66.3(2) . . . . ?
B4 C1 B1 B8 3.7(3) . . . . ?
B4 C1 B2 B1 -104.9(2) . . . . ?
B4 C1 B2 B3 37.44(18) . . . . ?
B4 C1 B2 B6 -2.3(2) . . . . ?
B4 C1 B2 B7 -64.8(2) . . . . ?
B4 C1 B3 C2 -40.34(16) . . . . ?
B4 C1 B3 B2 -141.97(18) . . . . ?
B4 C1 B3 B6 -101.77(19) . . . . ?
B4 C1 B5 B1 142.34(19) . . . . ?
B4 C1 B5 B8 102.19(19) . . . . ?
B4 C1 B5 B9 39.60(17) . . . . ?
B4 C2 B3 C1 40.27(16) . . . . ?
B4 C2 B3 B2 101.57(19) . . . . ?
B4 C2 B3 B6 142.04(18) . . . . ?
B4 C2 B6 B2 2.8(2) . . . . ?
B4 C2 B6 B3 -37.32(18) . . . . ?
B4 C2 B6 B7 65.1(2) . . . . ?
B4 C2 B6 B10 104.6(2) . . . . ?
B4 C2 B9 B5 -40.01(17) . . . . ?
B4 C2 B9 B8 -102.27(19) . . . . ?
B4 C2 B9 B10 -142.04(19) . . . . ?
B4 C2 B10 B6 -106.50(19) . . . . ?
B4 C2 B10 B7 -66.6(2) . . . . ?
B4 C2 B10 B8 -3.7(2) . . . . ?
B4 C2 B10 B9 36.27(18) . . . . ?
B4 B3 B6 C2 33.29(16) . . . . ?
B4 B3 B6 B2 -100.64(19) . . . . ?
B4 B3 B6 B7 -63.0(2) . . . . ?
B4 B3 B6 B10 -0.2(2) . . . . ?
B4 B5 B8 B1 100.3(2) . . . . ?
B4 B5 B8 B7 63.2(2) . . . . ?
B4 B5 B8 B9 -37.90(18) . . . . ?
B4 B5 B8 B10 -0.1(3) . . . . ?
B4 B5 B9 C2 38.96(17) . . . . ?
B4 B5 B9 B8 137.7(2) . . . . ?
B4 B5 B9 B10 100.2(2) . . . . ?
B4 B9 B10 C2 -33.16(16) . . . . ?
B4 B9 B10 B6 0.0(2) . . . . ?
B4 B9 B10 B7 63.7(2) . . . . ?
B4 B9 B10 B8 101.0(2) . . . . ?
B5 C1 B1 B2 142.61(18) . . . . ?
B5 C1 B1 B7 102.5(2) . . . . ?
B5 C1 B1 B8 39.91(18) . . . . ?
B5 C1 B2 B1 -35.85(18) . . . . ?
B5 C1 B2 B3 106.47(19) . . . . ?
B5 C1 B2 B6 66.7(2) . . . . ?
B5 C1 B2 B7 4.2(2) . . . . ?
B5 C1 B3 C2 -3.2(2) . . . . ?
B5 C1 B3 B2 -104.8(2) . . . . ?
B5 C1 B3 B4 37.15(18) . . . . ?
B5 C1 B3 B6 -64.6(2) . . . . ?
B5 C1 B4 C2 -101.20(18) . . . . ?
B5 C1 B4 B3 -141.70(19) . . . . ?
B5 C1 B4 B9 -39.54(17) . . . . ?
B5 B1 B2 C1 33.32(17) . . . . ?
B5 B1 B2 B3 0.1(2) . . . . ?
B5 B1 B2 B6 -63.1(2) . . . . ?
B5 B1 B2 B7 -100.6(2) . . . . ?
B5 B1 B7 B2 101.4(2) . . . . ?
B5 B1 B7 B6 64.2(2) . . . . ?
B5 B1 B7 B8 -37.02(17) . . . . ?
B5 B1 B7 B10 0.4(2) . . . . ?
B5 B1 B8 B7 138.46(19) . . . . ?
B5 B1 B8 B9 37.20(18) . . . . ?
B5 B1 B8 B10 101.0(2) . . . . ?
B5 B4 B9 C2 -134.21(19) . . . . ?
B5 B4 B9 B8 -37.83(18) . . . . ?
B5 B4 B9 B10 -100.8(2) . . . . ?
B5 B8 B9 C2 98.61(19) . . . . ?
B5 B8 B9 B4 37.92(18) . . . . ?
B5 B8 B9 B10 137.9(2) . . . . ?
B5 B8 B10 C2 2.2(2) . . . . ?
B5 B8 B10 B6 63.8(2) . . . . ?
B5 B8 B10 B7 101.1(2) . . . . ?
B5 B8 B10 B9 -37.48(18) . . . . ?
B5 B9 B10 C2 -96.64(18) . . . . ?
B5 B9 B10 B6 -63.5(2) . . . . ?
B5 B9 B10 B7 0.2(2) . . . . ?
B5 B9 B10 B8 37.57(18) . . . . ?
B6 C2 B3 C1 -101.77(19) . . . . ?
B6 C2 B3 B2 -40.47(17) . . . . ?
B6 C2 B3 B4 -142.04(18) . . . . ?
B6 C2 B4 C1 -4.0(2) . . . . ?
B6 C2 B4 B3 36.55(18) . . . . ?
B6 C2 B4 B5 -65.4(2) . . . . ?
B6 C2 B4 B9 -105.4(2) . . . . ?
B6 C2 B9 B4 106.07(19) . . . . ?
B6 C2 B9 B5 66.1(2) . . . . ?
B6 C2 B9 B8 3.8(2) . . . . ?
B6 C2 B9 B10 -35.97(18) . . . . ?
B6 C2 B10 B7 39.94(17) . . . . ?
B6 C2 B10 B8 102.8(2) . . . . ?
B6 C2 B10 B9 142.77(18) . . . . ?
B6 B2 B3 C1 134.28(19) . . . . ?
B6 B2 B3 C2 40.22(17) . . . . ?
B6 B2 B3 B4 101.03(19) . . . . ?
B6 B2 B7 B1 -138.2(2) . . . . ?
B6 B2 B7 B8 -101.0(2) . . . . ?
B6 B2 B7 B10 -37.88(18) . . . . ?
B6 B3 B4 C1 97.58(19) . . . . ?
B6 B3 B4 C2 -33.97(16) . . . . ?
B6 B3 B4 B5 63.3(2) . . . . ?
B6 B3 B4 B9 0.2(2) . . . . ?
B6 B7 B8 B1 -100.5(2) . . . . ?
B6 B7 B8 B5 -63.1(2) . . . . ?
B6 B7 B8 B9 0.1(2) . . . . ?
B6 B7 B8 B10 37.40(18) . . . . ?
B6 B7 B10 C2 -39.36(17) . . . . ?
B6 B7 B10 B8 -138.5(2) . . . . ?
B6 B7 B10 B9 -101.4(2) . . . . ?
B7 B1 B2 C1 133.96(19) . . . . ?
B7 B1 B2 B3 100.7(2) . . . . ?
B7 B1 B2 B6 37.51(18) . . . . ?
B7 B1 B5 C1 -96.75(19) . . . . ?
B7 B1 B5 B4 -63.8(2) . . . . ?
B7 B1 B5 B8 37.29(18) . . . . ?
B7 B1 B5 B9 -0.2(2) . . . . ?
B7 B1 B8 B5 -138.46(19) . . . . ?
B7 B1 B8 B9 -101.3(2) . . . . ?
B7 B1 B8 B10 -37.46(18) . . . . ?
B7 B2 B3 C1 96.6(2) . . . . ?
B7 B2 B3 C2 2.5(2) . . . . ?
B7 B2 B3 B4 63.3(2) . . . . ?
B7 B2 B3 B6 -37.69(18) . . . . ?
B7 B2 B6 C2 98.6(2) . . . . ?
B7 B2 B6 B3 138.0(2) . . . . ?
B7 B2 B6 B10 37.34(18) . . . . ?
B7 B6 B10 C2 134.30(19) . . . . ?
B7 B6 B10 B8 37.46(19) . . . . ?
B7 B6 B10 B9 101.0(2) . . . . ?
B7 B8 B9 C2 -2.2(2) . . . . ?
B7 B8 B9 B4 -62.9(2) . . . . ?
B7 B8 B9 B5 -100.8(2) . . . . ?
B7 B8 B9 B10 37.04(18) . . . . ?
B7 B8 B10 C2 -98.95(19) . . . . ?
B7 B8 B10 B6 -37.27(18) . . . . ?
B7 B8 B10 B9 -138.60(19) . . . . ?
B8 B1 B2 C1 96.5(2) . . . . ?
B8 B1 B2 B3 63.3(2) . . . . ?
B8 B1 B2 B6 0.1(3) . . . . ?
B8 B1 B2 B7 -37.41(18) . . . . ?
B8 B1 B5 C1 -134.04(19) . . . . ?
B8 B1 B5 B4 -101.1(2) . . . . ?
B8 B1 B5 B9 -37.53(18) . . . . ?
B8 B1 B7 B2 138.4(2) . . . . ?
B8 B1 B7 B6 101.2(2) . . . . ?
B8 B1 B7 B10 37.39(18) . . . . ?
B8 B5 B9 C2 -98.7(2) . . . . ?
B8 B5 B9 B4 -137.7(2) . . . . ?
B8 B5 B9 B10 -37.43(18) . . . . ?
B8 B7 B10 C2 99.1(2) . . . . ?
B8 B7 B10 B6 138.5(2) . . . . ?
B8 B7 B10 B9 37.08(18) . . . . ?
B8 B9 B10 C2 -134.21(19) . . . . ?
B8 B9 B10 B6 -101.1(2) . . . . ?
B8 B9 B10 B7 -37.35(18) . . . . ?
B9 C2 B3 C1 3.4(2) . . . . ?
B9 C2 B3 B2 64.7(2) . . . . ?
B9 C2 B3 B4 -36.83(18) . . . . ?
B9 C2 B3 B6 105.2(2) . . . . ?
B9 C2 B4 C1 101.36(18) . . . . ?
B9 C2 B4 B3 141.90(19) . . . . ?
B9 C2 B4 B5 39.91(17) . . . . ?
B9 C2 B6 B2 -66.0(2) . . . . ?
B9 C2 B6 B3 -106.15(19) . . . . ?
B9 C2 B6 B7 -3.7(2) . . . . ?
B9 C2 B6 B10 35.81(18) . . . . ?
B9 C2 B10 B6 -142.77(18) . . . . ?
B9 C2 B10 B7 -102.8(2) . . . . ?
B9 C2 B10 B8 -39.96(18) . . . . ?
B9 B4 B5 C1 134.7(2) . . . . ?
B9 B4 B5 B1 101.4(2) . . . . ?
B9 B4 B5 B8 37.96(18) . . . . ?
B9 B5 B8 B1 138.2(2) . . . . ?
B9 B5 B8 B7 101.1(2) . . . . ?
B9 B5 B8 B10 37.81(18) . . . . ?
B9 B8 B10 C2 39.65(17) . . . . ?
B9 B8 B10 B6 101.3(2) . . . . ?
B9 B8 B10 B7 138.60(19) . . . . ?
B10 C2 B3 C1 -65.2(2) . . . . ?
B10 C2 B3 B2 -3.9(2) . . . . ?
B10 C2 B3 B4 -105.5(2) . . . . ?
B10 C2 B3 B6 36.53(18) . . . . ?
B10 C2 B4 C1 65.1(2) . . . . ?
B10 C2 B4 B3 105.6(2) . . . . ?
B10 C2 B4 B5 3.6(2) . . . . ?
B10 C2 B4 B9 -36.28(18) . . . . ?
B10 C2 B6 B2 -101.86(19) . . . . ?
B10 C2 B6 B3 -141.96(18) . . . . ?
B10 C2 B6 B7 -39.55(17) . . . . ?
B10 C2 B9 B4 142.04(19) . . . . ?
B10 C2 B9 B5 102.0(2) . . . . ?
B10 C2 B9 B8 39.77(17) . . . . ?
B10 B6 B7 B1 -100.4(2) . . . . ?
B10 B6 B7 B2 -137.8(2) . . . . ?
B10 B6 B7 B8 -37.07(18) . . . . ?
B10 B7 B8 B1 -137.9(2) . . . . ?
B10 B7 B8 B5 -100.5(2) . . . . ?
B10 B7 B8 B9 -37.31(18) . . . . ?
B10 B8 B9 C2 -39.27(16) . . . . ?
B10 B8 B9 B4 -100.0(2) . . . . ?
B10 B8 B9 B5 -137.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_md429a
_database_code_depnum_ccdc_archive 'CCDC 2045312'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C104 H120 B40 I8 Mn4 O8 P8), C H2 Cl2'
_chemical_formula_sum            'C27 H32 B10 Cl2 I2 Mn O2 P2'
_chemical_formula_weight         938.20
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   35.4680(11)
_cell_length_b                   10.5749(4)
_cell_length_c                   19.2878(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7234.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1174 before and 0.0725 after correction. The Ratio of minimum to maximum transmission is 0.8256. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66261
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                13148
_reflns_number_total             14358
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 5275 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         14358
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+17.1045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4S-C2S = Cl6S-C3S = Cl3S-C2S = Cl5S-C3S
 1.77 with sigma of 0.02
 Cl4S-Cl3S \\sim Cl6S-Cl5S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uiso(C2S) = Uiso(Cl4S) = Uiso(Cl3S) = Uiso(C3S) = Uiso(Cl5S) = Uiso(Cl6S)
4. Others
 Sof(Cl5S)=Sof(Cl6S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=1-FVAR(1)
 Sof(Cl3S)=Sof(Cl4S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86)
5.c Boron cage BH refined with riding coordinates:
 B10(H10), B11(H11), B12(H12A), B13(H13A), B14(H14A), B15(H15A), B16(H16A),
 B17(H17), B18(H18), B19(H19), B20(H20), B21(H21), B22(H22A), B23(H23A),
 B24(H24A), B25(H25A), B26(H26A), B27(H27), B28(H28), B29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18092(2) 0.05652(5) 0.70995(3) 0.02617(13) Uani 1 1 d . . . . .
I2 I 0.10199(2) 0.20091(5) 0.53634(3) 0.02673(13) Uani 1 1 d . . . . .
I3 I 0.34026(2) 0.44417(8) 0.68575(4) 0.04214(18) Uani 1 1 d . . . . .
I4 I 0.39208(2) 0.07543(6) 0.58790(4) 0.04140(18) Uani 1 1 d . . . . .
Mn1 Mn 0.15518(3) 0.03915(10) 0.58014(7) 0.0167(2) Uani 1 1 d . . . . .
Mn2 Mn 0.38447(3) 0.32472(12) 0.59417(7) 0.0235(3) Uani 1 1 d . . . . .
P11 P 0.23799(6) 0.01302(19) 0.48090(12) 0.0187(4) Uani 1 1 d . . . . .
P12 P 0.35287(5) 0.39599(19) 0.42571(11) 0.0173(4) Uani 1 1 d . . . . .
P21 P 0.47259(5) 0.47729(19) 0.58592(12) 0.0205(4) Uani 1 1 d . . . . .
P22 P 0.62518(5) 0.27570(18) 0.56508(11) 0.0158(4) Uani 1 1 d . . . . .
O11 O 0.20086(15) 0.0273(6) 0.5171(3) 0.0235(13) Uani 1 1 d . . . . .
O12 O 0.36814(16) 0.3773(6) 0.4967(3) 0.0259(13) Uani 1 1 d . . . . .
O21 O 0.43684(15) 0.4061(5) 0.5986(4) 0.0259(13) Uani 1 1 d . . . . .
O22 O 0.63508(15) 0.1391(5) 0.5637(3) 0.0202(12) Uani 1 1 d . . . . .
C1 C 0.2520(2) 0.1737(7) 0.4512(4) 0.0165(15) Uani 1 1 d . . . . .
C2 C 0.3021(2) 0.3526(7) 0.4265(4) 0.0164(15) Uani 1 1 d . . . . .
C3 C 0.5118(2) 0.3867(8) 0.6253(5) 0.0198(17) Uani 1 1 d . . . . .
C4 C 0.5810(2) 0.2935(7) 0.6155(4) 0.0181(16) Uani 1 1 d . . . . .
C11 C 0.2335(2) -0.0940(7) 0.4091(5) 0.0212(17) Uani 1 1 d . . . . .
C12 C 0.2580(2) -0.1019(8) 0.3541(5) 0.0246(18) Uani 1 1 d . . . . .
H12 H 0.278992 -0.046271 0.351423 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2522(3) -0.1913(8) 0.3024(5) 0.029(2) Uani 1 1 d . . . . .
H13 H 0.268664 -0.194633 0.263622 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2226(3) -0.2749(8) 0.3071(5) 0.0270(19) Uani 1 1 d . . . . .
H14 H 0.218983 -0.336879 0.272085 0.032 Uiso 1 1 calc R . . . .
C15 C 0.1982(3) -0.2692(9) 0.3624(6) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.177741 -0.327024 0.365659 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2035(3) -0.1786(9) 0.4134(5) 0.032(2) Uani 1 1 d . . . . .
H16 H 0.186543 -0.174078 0.451489 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2725(2) -0.0491(7) 0.5397(5) 0.0225(17) Uani 1 1 d . . . . .
C22 C 0.2737(2) -0.0014(9) 0.6066(5) 0.0264(19) Uani 1 1 d . . . . .
H22 H 0.259018 0.070784 0.618104 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2957(3) -0.0571(10) 0.6566(6) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.296340 -0.023324 0.702191 0.045 Uiso 1 1 calc R . . . .
C24 C 0.3170(3) -0.1623(10) 0.6403(5) 0.036(2) Uani 1 1 d . . . . .
H24 H 0.332452 -0.200700 0.674504 0.043 Uiso 1 1 calc R . . . .
C25 C 0.3157(3) -0.2116(10) 0.5740(6) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.329802 -0.285344 0.563245 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2941(3) -0.1550(9) 0.5232(5) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.293933 -0.187886 0.477371 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3774(2) 0.2983(7) 0.3641(5) 0.0211(17) Uani 1 1 d . . . . .
C32 C 0.3927(3) 0.1867(9) 0.3888(6) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.388534 0.161413 0.435438 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4145(3) 0.1110(9) 0.3440(6) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.425803 0.035606 0.360874 0.043 Uiso 1 1 calc R . . . .
C34 C 0.4193(3) 0.1462(9) 0.2755(6) 0.040(3) Uani 1 1 d . . . . .
H34 H 0.433156 0.093322 0.244851 0.048 Uiso 1 1 calc R . . . .
C35 C 0.4039(3) 0.2598(10) 0.2515(5) 0.035(2) Uani 1 1 d . . . . .
H35 H 0.407869 0.285644 0.204855 0.042 Uiso 1 1 calc R . . . .
C36 C 0.3828(2) 0.3344(8) 0.2959(5) 0.0259(19) Uani 1 1 d . . . . .
H36 H 0.372056 0.410921 0.279434 0.031 Uiso 1 1 calc R . . . .
C41 C 0.3568(2) 0.5584(7) 0.3998(5) 0.0246(18) Uani 1 1 d . . . . .
C42 C 0.3761(3) 0.6382(9) 0.4444(6) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.386258 0.606993 0.486664 0.044 Uiso 1 1 calc R . . . .
C43 C 0.3804(4) 0.7673(11) 0.4259(7) 0.055(3) Uani 1 1 d . . . . .
H43 H 0.393591 0.823327 0.455913 0.065 Uiso 1 1 calc R . . . .
C44 C 0.3660(4) 0.8099(11) 0.3665(8) 0.059(4) Uani 1 1 d . . . . .
H44 H 0.369117 0.896836 0.355402 0.071 Uiso 1 1 calc R . . . .
C45 C 0.3469(3) 0.7336(10) 0.3206(6) 0.041(3) Uani 1 1 d . . . . .
H45 H 0.337340 0.766966 0.278338 0.049 Uiso 1 1 calc R . . . .
C46 C 0.3418(3) 0.6061(9) 0.3373(6) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.328378 0.551943 0.306837 0.039 Uiso 1 1 calc R . . . .
C51 C 0.4832(2) 0.4855(8) 0.4959(5) 0.026(2) Uani 1 1 d . . . . .
C52 C 0.5083(3) 0.5754(9) 0.4690(6) 0.035(2) Uani 1 1 d . . . . .
H52 H 0.517202 0.642529 0.497397 0.042 Uiso 1 1 calc R . . . .
C53 C 0.5202(3) 0.5652(11) 0.4000(6) 0.043(3) Uani 1 1 d . . . . .
H53 H 0.537935 0.623598 0.381810 0.051 Uiso 1 1 calc R . . . .
C54 C 0.5058(3) 0.4691(11) 0.3579(6) 0.041(3) Uani 1 1 d . . . . .
H54 H 0.513470 0.462104 0.310849 0.050 Uiso 1 1 calc R . . . .
C55 C 0.4805(3) 0.3848(12) 0.3856(6) 0.043(3) Uani 1 1 d . . . . .
H55 H 0.470320 0.320188 0.356876 0.052 Uiso 1 1 calc R . . . .
C56 C 0.4695(3) 0.3914(10) 0.4530(5) 0.033(2) Uani 1 1 d . . . . .
H56 H 0.452314 0.330735 0.470851 0.039 Uiso 1 1 calc R . . . .
C61 C 0.4710(2) 0.6300(8) 0.6251(5) 0.0233(18) Uani 1 1 d . . . . .
C62 C 0.4362(3) 0.6674(9) 0.6528(5) 0.031(2) Uani 1 1 d . . . . .
H62 H 0.415561 0.610181 0.652673 0.037 Uiso 1 1 calc R . . . .
C63 C 0.4317(3) 0.7884(9) 0.6807(5) 0.032(2) Uani 1 1 d . . . . .
H63 H 0.408215 0.814067 0.699534 0.038 Uiso 1 1 calc R . . . .
C64 C 0.4621(3) 0.8698(9) 0.6803(6) 0.037(2) Uani 1 1 d . . . . .
H64 H 0.459310 0.952824 0.698471 0.045 Uiso 1 1 calc R . . . .
C65 C 0.4966(3) 0.8323(9) 0.6539(5) 0.033(2) Uani 1 1 d . . . . .
H65 H 0.517379 0.889181 0.654925 0.040 Uiso 1 1 calc R . . . .
C66 C 0.5012(2) 0.7130(8) 0.6261(5) 0.0263(19) Uani 1 1 d . . . . .
H66 H 0.524898 0.688000 0.607723 0.032 Uiso 1 1 calc R . . . .
C71 C 0.6617(2) 0.3678(7) 0.6046(4) 0.0188(16) Uani 1 1 d . . . . .
C72 C 0.6579(2) 0.4961(8) 0.6202(4) 0.0195(16) Uani 1 1 d . . . . .
H72 H 0.634795 0.538627 0.611454 0.023 Uiso 1 1 calc R . . . .
C73 C 0.6883(2) 0.5612(8) 0.6489(5) 0.0243(18) Uani 1 1 d . . . . .
H73 H 0.685671 0.648042 0.660413 0.029 Uiso 1 1 calc R . . . .
C74 C 0.7220(2) 0.5008(8) 0.6605(5) 0.0240(18) Uani 1 1 d . . . . .
H74 H 0.742484 0.545677 0.680661 0.029 Uiso 1 1 calc R . . . .
C75 C 0.7262(2) 0.3748(9) 0.6430(5) 0.0256(19) Uani 1 1 d . . . . .
H75 H 0.749819 0.334510 0.649882 0.031 Uiso 1 1 calc R . . . .
C76 C 0.6964(2) 0.3063(8) 0.6156(4) 0.0214(17) Uani 1 1 d . . . . .
H76 H 0.699344 0.219372 0.604490 0.026 Uiso 1 1 calc R . . . .
C81 C 0.6156(2) 0.3317(8) 0.4789(5) 0.0220(17) Uani 1 1 d . . . . .
C82 C 0.6229(2) 0.4566(8) 0.4589(5) 0.0260(19) Uani 1 1 d . . . . .
H82 H 0.632435 0.516111 0.491384 0.031 Uiso 1 1 calc R . . . .
C83 C 0.6159(3) 0.4917(10) 0.3907(5) 0.035(2) Uani 1 1 d . . . . .
H83 H 0.620984 0.575867 0.376193 0.043 Uiso 1 1 calc R . . . .
C84 C 0.6016(3) 0.4057(11) 0.3436(5) 0.039(2) Uani 1 1 d . . . . .
H84 H 0.596945 0.431073 0.297189 0.047 Uiso 1 1 calc R . . . .
C85 C 0.5941(3) 0.2829(10) 0.3638(5) 0.036(2) Uani 1 1 d . . . . .
H85 H 0.583920 0.223970 0.331686 0.043 Uiso 1 1 calc R . . . .
C86 C 0.6017(2) 0.2469(9) 0.4317(5) 0.0285(19) Uani 1 1 d . . . . .
H86 H 0.597142 0.162086 0.445601 0.034 Uiso 1 1 calc R . . . .
B10 B 0.2140(3) 0.2728(9) 0.4355(5) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.183608 0.244436 0.438948 0.028 Uiso 1 1 calc R . . . .
B11 B 0.2433(3) 0.2186(10) 0.3665(5) 0.024(2) Uani 1 1 d . . . . .
H11 H 0.232245 0.154739 0.324916 0.029 Uiso 1 1 calc R . . . .
B12 B 0.2903(2) 0.2033(8) 0.3992(5) 0.0151(17) Uani 1 1 d . . . . .
H12A H 0.310316 0.130569 0.378687 0.018 Uiso 1 1 calc R . . . .
B13 B 0.2893(2) 0.2483(8) 0.4897(5) 0.0166(18) Uani 1 1 d . . . . .
H13A H 0.308842 0.204394 0.528380 0.020 Uiso 1 1 calc R . . . .
B14 B 0.2427(3) 0.2885(8) 0.5118(5) 0.0186(18) Uani 1 1 d . . . . .
H14A H 0.231150 0.269908 0.564876 0.022 Uiso 1 1 calc R . . . .
B15 B 0.2305(3) 0.3800(10) 0.3725(5) 0.024(2) Uani 1 1 d . . . . .
H15A H 0.211083 0.423540 0.333458 0.029 Uiso 1 1 calc R . . . .
B16 B 0.2296(3) 0.4249(9) 0.4616(6) 0.023(2) Uani 1 1 d . . . . .
H16A H 0.209677 0.498210 0.482054 0.027 Uiso 1 1 calc R . . . .
B17 B 0.2763(3) 0.4077(9) 0.4947(5) 0.0192(19) Uani 1 1 d . . . . .
H17 H 0.287701 0.470157 0.536661 0.023 Uiso 1 1 calc R . . . .
B18 B 0.2773(3) 0.3388(9) 0.3512(5) 0.0200(18) Uani 1 1 d . . . . .
H18 H 0.289510 0.356264 0.298522 0.024 Uiso 1 1 calc R . . . .
B19 B 0.2680(3) 0.4661(9) 0.4089(5) 0.022(2) Uani 1 1 d . . . . .
H19 H 0.273721 0.566841 0.394419 0.026 Uiso 1 1 calc R . . . .
B20 B 0.5054(3) 0.2246(9) 0.6235(6) 0.024(2) Uani 1 1 d . . . . .
H20 H 0.480165 0.175826 0.601017 0.029 Uiso 1 1 calc R . . . .
B21 B 0.5397(2) 0.2987(8) 0.5704(5) 0.0182(18) Uani 1 1 d . . . . .
H21 H 0.537355 0.297173 0.512468 0.022 Uiso 1 1 calc R . . . .
B22 B 0.5578(2) 0.4339(8) 0.6164(5) 0.0190(19) Uani 1 1 d . . . . .
H22A H 0.567149 0.521367 0.588530 0.023 Uiso 1 1 calc R . . . .
B23 B 0.5350(2) 0.4404(8) 0.6984(5) 0.0183(19) Uani 1 1 d . . . . .
H23A H 0.529158 0.532614 0.724834 0.022 Uiso 1 1 calc R . . . .
B24 B 0.5027(3) 0.3119(8) 0.7024(5) 0.023(2) Uani 1 1 d . . . . .
H24A H 0.475383 0.320090 0.731301 0.028 Uiso 1 1 calc R . . . .
B25 B 0.5472(3) 0.3018(9) 0.7460(6) 0.025(2) Uani 1 1 d . . . . .
H25A H 0.549622 0.301743 0.803947 0.030 Uiso 1 1 calc R . . . .
B26 B 0.5293(3) 0.1673(9) 0.6998(6) 0.026(2) Uani 1 1 d . . . . .
H26A H 0.520071 0.079584 0.727568 0.031 Uiso 1 1 calc R . . . .
B27 B 0.5520(2) 0.1616(9) 0.6173(5) 0.0198(19) Uani 1 1 d . . . . .
H27 H 0.558106 0.069783 0.590587 0.024 Uiso 1 1 calc R . . . .
B28 B 0.5810(2) 0.3776(8) 0.6921(5) 0.0172(17) Uani 1 1 d . . . . .
H28 H 0.606069 0.427329 0.714359 0.021 Uiso 1 1 calc R . . . .
B29 B 0.5776(3) 0.2103(9) 0.6919(5) 0.0201(19) Uani 1 1 d . . . . .
H29 H 0.600780 0.150167 0.713621 0.024 Uiso 1 1 calc R . . . .
Cl1S Cl 0.4125(2) 0.1860(7) 0.7918(4) 0.143(2) Uiso 1 1 d . . . . .
Cl2S Cl 0.35577(19) 0.0057(7) 0.8205(4) 0.128(2) Uiso 1 1 d . . . . .
C1S C 0.3667(7) 0.141(2) 0.7920(14) 0.130(8) Uiso 1 1 d . . . . .
H1SA H 0.352462 0.204310 0.819441 0.156 Uiso 1 1 calc R . . . .
H1SB H 0.357352 0.146845 0.743708 0.156 Uiso 1 1 calc R . . . .
Cl3S Cl 0.4804(4) -0.0498(11) 0.4831(7) 0.163(3) Uiso 0.700(8) 1 d D . P A 1
Cl4S Cl 0.5180(4) 0.0603(12) 0.3750(7) 0.163(3) Uiso 0.700(8) 1 d D . P A 1
C2S C 0.5117(12) -0.086(3) 0.4159(19) 0.163(3) Uiso 0.700(8) 1 d D . P A 1
H2SA H 0.500713 -0.149225 0.383776 0.196 Uiso 0.700(8) 1 calc R . P A 1
H2SB H 0.535871 -0.119290 0.434257 0.196 Uiso 0.700(8) 1 calc R . P A 1
Cl5S Cl 0.4728(8) -0.144(3) 0.4300(16) 0.163(3) Uiso 0.300(8) 1 d D . P A 2
Cl6S Cl 0.5412(8) -0.074(3) 0.3677(16) 0.163(3) Uiso 0.300(8) 1 d D . P A 2
C3S C 0.5080(19) -0.018(7) 0.431(5) 0.163(3) Uiso 0.300(8) 1 d D . P A 2
H3SA H 0.496884 0.064508 0.417788 0.196 Uiso 0.300(8) 1 calc R . P A 2
H3SB H 0.519829 -0.009401 0.477736 0.196 Uiso 0.300(8) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mn1 2.6714(14) . ?
I2 Mn1 2.6831(12) . ?
I3 Mn2 2.6783(15) . ?
I4 Mn2 2.6528(15) . ?
Mn1 O11 2.030(6) . ?
Mn1 O22 2.040(5) 3_455 ?
Mn2 O12 2.045(6) . ?
Mn2 O21 2.049(5) . ?
P11 O11 1.498(6) . ?
P11 C1 1.860(8) . ?
P11 C11 1.796(9) . ?
P11 C21 1.794(9) . ?
P12 O12 1.485(6) . ?
P12 C2 1.857(8) . ?
P12 C31 1.798(9) . ?
P12 C41 1.794(8) . ?
P21 O21 1.495(6) . ?
P21 C3 1.851(8) . ?
P21 C51 1.779(10) . ?
P21 C61 1.783(9) . ?
P22 O22 1.487(5) . ?
P22 C4 1.854(8) . ?
P22 C71 1.791(8) . ?
P22 C81 1.797(9) . ?
C1 B10 1.734(12) . ?
C1 B11 1.729(13) . ?
C1 B12 1.718(11) . ?
C1 B13 1.710(12) . ?
C1 B14 1.717(11) . ?
C2 B12 1.717(11) . ?
C2 B13 1.706(11) . ?
C2 B17 1.707(12) . ?
C2 B18 1.706(12) . ?
C2 B19 1.739(12) . ?
C3 B20 1.730(12) . ?
C3 B21 1.723(12) . ?
C3 B22 1.714(11) . ?
C3 B23 1.729(12) . ?
C3 B24 1.715(13) . ?
C4 B21 1.704(12) . ?
C4 B22 1.698(11) . ?
C4 B27 1.734(12) . ?
C4 B28 1.725(12) . ?
C4 B29 1.720(12) . ?
C11 C12 1.373(12) . ?
C11 C16 1.394(12) . ?
C12 C13 1.389(12) . ?
C13 C14 1.376(13) . ?
C14 C15 1.375(13) . ?
C15 C16 1.386(14) . ?
C21 C22 1.386(13) . ?
C21 C26 1.393(12) . ?
C22 C23 1.373(13) . ?
C23 C24 1.380(15) . ?
C24 C25 1.381(16) . ?
C25 C26 1.380(14) . ?
C31 C32 1.384(12) . ?
C31 C36 1.383(13) . ?
C32 C33 1.409(14) . ?
C33 C34 1.384(16) . ?
C34 C35 1.400(15) . ?
C35 C36 1.383(13) . ?
C41 C42 1.385(13) . ?
C41 C46 1.411(14) . ?
C42 C43 1.420(15) . ?
C43 C44 1.33(2) . ?
C44 C45 1.378(19) . ?
C45 C46 1.398(14) . ?
C51 C52 1.402(13) . ?
C51 C56 1.381(14) . ?
C52 C53 1.401(16) . ?
C53 C54 1.397(17) . ?
C54 C55 1.375(16) . ?
C55 C56 1.359(15) . ?
C61 C62 1.402(12) . ?
C61 C66 1.385(12) . ?
C62 C63 1.396(13) . ?
C63 C64 1.380(14) . ?
C64 C65 1.384(14) . ?
C65 C66 1.381(12) . ?
C71 C72 1.397(11) . ?
C71 C76 1.408(11) . ?
C72 C73 1.392(12) . ?
C73 C74 1.375(12) . ?
C74 C75 1.383(13) . ?
C75 C76 1.385(12) . ?
C81 C82 1.400(12) . ?
C81 C86 1.369(13) . ?
C82 C83 1.391(14) . ?
C83 C84 1.380(15) . ?
C84 C85 1.381(15) . ?
C85 C86 1.391(14) . ?
B10 B11 1.783(14) . ?
B10 B14 1.796(14) . ?
B10 B15 1.762(14) . ?
B10 B16 1.774(14) . ?
B11 B12 1.789(13) . ?
B11 B15 1.770(14) . ?
B11 B18 1.776(13) . ?
B12 B13 1.809(13) . ?
B12 B18 1.767(12) . ?
B13 B14 1.759(12) . ?
B13 B17 1.751(12) . ?
B14 B16 1.798(13) . ?
B14 B17 1.765(13) . ?
B15 B16 1.783(15) . ?
B15 B18 1.764(13) . ?
B15 B19 1.758(13) . ?
B16 B17 1.784(13) . ?
B16 B19 1.754(13) . ?
B17 B19 1.791(13) . ?
B18 B19 1.778(14) . ?
B20 B21 1.773(13) . ?
B20 B24 1.783(15) . ?
B20 B26 1.803(15) . ?
B20 B27 1.786(13) . ?
B21 B22 1.801(12) . ?
B21 B27 1.764(13) . ?
B22 B23 1.777(13) . ?
B22 B28 1.779(13) . ?
B23 B24 1.780(12) . ?
B23 B25 1.783(13) . ?
B23 B28 1.763(12) . ?
B24 B25 1.794(14) . ?
B24 B26 1.798(13) . ?
B25 B26 1.795(14) . ?
B25 B28 1.777(13) . ?
B25 B29 1.786(13) . ?
B26 B27 1.785(14) . ?
B26 B29 1.781(13) . ?
B27 B29 1.778(13) . ?
B28 B29 1.773(12) . ?
Cl1S C1S 1.69(2) . ?
Cl2S C1S 1.58(2) . ?
Cl3S C2S 1.75(2) . ?
Cl4S C2S 1.75(2) . ?
Cl5S C3S 1.83(3) . ?
Cl6S C3S 1.80(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Mn1 I2 119.45(5) . . ?
O11 Mn1 I1 107.04(17) . . ?
O11 Mn1 I2 114.33(18) . . ?
O11 Mn1 O22 97.4(2) . 3_455 ?
O22 Mn1 I1 109.20(17) 3_455 . ?
O22 Mn1 I2 107.12(16) 3_455 . ?
I4 Mn2 I3 123.94(5) . . ?
O12 Mn2 I3 108.21(17) . . ?
O12 Mn2 I4 104.89(18) . . ?
O12 Mn2 O21 100.4(3) . . ?
O21 Mn2 I3 107.78(18) . . ?
O21 Mn2 I4 109.08(16) . . ?
O11 P11 C1 106.6(3) . . ?
O11 P11 C11 110.2(4) . . ?
O11 P11 C21 110.0(4) . . ?
C11 P11 C1 111.2(4) . . ?
C21 P11 C1 110.3(4) . . ?
C21 P11 C11 108.5(4) . . ?
O12 P12 C2 108.2(3) . . ?
O12 P12 C31 110.9(4) . . ?
O12 P12 C41 110.8(4) . . ?
C31 P12 C2 109.4(4) . . ?
C41 P12 C2 108.4(4) . . ?
C41 P12 C31 109.1(4) . . ?
O21 P21 C3 108.0(3) . . ?
O21 P21 C51 111.3(4) . . ?
O21 P21 C61 111.1(4) . . ?
C51 P21 C3 105.5(4) . . ?
C51 P21 C61 112.1(4) . . ?
C61 P21 C3 108.6(4) . . ?
O22 P22 C4 107.9(3) . . ?
O22 P22 C71 111.4(3) . . ?
O22 P22 C81 110.4(4) . . ?
C71 P22 C4 109.5(4) . . ?
C71 P22 C81 110.6(4) . . ?
C81 P22 C4 106.9(4) . . ?
P11 O11 Mn1 170.8(4) . . ?
P12 O12 Mn2 170.8(4) . . ?
P21 O21 Mn2 166.8(4) . . ?
P22 O22 Mn1 167.8(4) . 3 ?
B10 C1 P11 113.5(5) . . ?
B11 C1 P11 119.7(5) . . ?
B11 C1 B10 62.0(5) . . ?
B12 C1 P11 123.8(5) . . ?
B12 C1 B10 113.7(6) . . ?
B12 C1 B11 62.5(5) . . ?
B13 C1 P11 119.6(5) . . ?
B13 C1 B10 113.5(6) . . ?
B13 C1 B11 114.9(6) . . ?
B13 C1 B12 63.7(5) . . ?
B13 C1 B14 61.8(5) . . ?
B14 C1 P11 112.7(5) . . ?
B14 C1 B10 62.7(5) . . ?
B14 C1 B11 114.5(6) . . ?
B14 C1 B12 114.8(6) . . ?
B12 C2 P12 117.5(5) . . ?
B12 C2 B19 113.8(6) . . ?
B13 C2 P12 115.2(5) . . ?
B13 C2 B12 63.8(5) . . ?
B13 C2 B17 61.7(5) . . ?
B13 C2 B18 114.5(6) . . ?
B13 C2 B19 113.5(6) . . ?
B17 C2 P12 116.3(5) . . ?
B17 C2 B12 114.7(6) . . ?
B17 C2 B19 62.6(5) . . ?
B18 C2 P12 121.0(5) . . ?
B18 C2 B12 62.2(5) . . ?
B18 C2 B17 114.0(6) . . ?
B18 C2 B19 62.1(5) . . ?
B19 C2 P12 120.2(5) . . ?
B20 C3 P21 114.0(5) . . ?
B21 C3 P21 117.3(6) . . ?
B21 C3 B20 61.8(5) . . ?
B21 C3 B23 113.9(6) . . ?
B22 C3 P21 121.5(6) . . ?
B22 C3 B20 114.3(6) . . ?
B22 C3 B21 63.2(5) . . ?
B22 C3 B23 62.2(5) . . ?
B22 C3 B24 113.7(7) . . ?
B23 C3 P21 121.5(5) . . ?
B23 C3 B20 113.8(7) . . ?
B24 C3 P21 116.9(5) . . ?
B24 C3 B20 62.3(6) . . ?
B24 C3 B21 113.1(6) . . ?
B24 C3 B23 62.3(5) . . ?
B21 C4 P22 117.5(6) . . ?
B21 C4 B27 61.7(5) . . ?
B21 C4 B28 114.8(6) . . ?
B21 C4 B29 113.2(6) . . ?
B22 C4 P22 120.3(5) . . ?
B22 C4 B21 63.9(5) . . ?
B22 C4 B27 114.6(6) . . ?
B22 C4 B28 62.6(5) . . ?
B22 C4 B29 113.9(6) . . ?
B27 C4 P22 115.5(5) . . ?
B28 C4 P22 120.1(5) . . ?
B28 C4 B27 113.4(6) . . ?
B29 C4 P22 117.1(5) . . ?
B29 C4 B27 62.0(5) . . ?
B29 C4 B28 62.0(5) . . ?
C12 C11 P11 125.3(6) . . ?
C12 C11 C16 119.4(8) . . ?
C16 C11 P11 115.2(7) . . ?
C11 C12 C13 120.1(8) . . ?
C14 C13 C12 120.2(9) . . ?
C15 C14 C13 120.2(9) . . ?
C14 C15 C16 119.7(8) . . ?
C15 C16 C11 120.3(8) . . ?
C22 C21 P11 118.4(6) . . ?
C22 C21 C26 119.3(8) . . ?
C26 C21 P11 121.6(7) . . ?
C23 C22 C21 120.9(9) . . ?
C22 C23 C24 119.8(10) . . ?
C23 C24 C25 119.8(9) . . ?
C26 C25 C24 120.8(10) . . ?
C25 C26 C21 119.4(10) . . ?
C32 C31 P12 116.9(7) . . ?
C36 C31 P12 122.6(6) . . ?
C36 C31 C32 120.5(8) . . ?
C31 C32 C33 119.3(10) . . ?
C34 C33 C32 120.1(10) . . ?
C33 C34 C35 119.9(9) . . ?
C36 C35 C34 119.7(10) . . ?
C31 C36 C35 120.5(9) . . ?
C42 C41 P12 116.7(8) . . ?
C42 C41 C46 119.9(9) . . ?
C46 C41 P12 123.4(7) . . ?
C41 C42 C43 118.9(11) . . ?
C44 C43 C42 120.0(11) . . ?
C43 C44 C45 123.0(11) . . ?
C44 C45 C46 118.6(11) . . ?
C45 C46 C41 119.6(10) . . ?
C52 C51 P21 121.8(8) . . ?
C56 C51 P21 118.4(7) . . ?
C56 C51 C52 119.4(9) . . ?
C53 C52 C51 119.3(10) . . ?
C54 C53 C52 120.0(10) . . ?
C55 C54 C53 119.0(10) . . ?
C56 C55 C54 121.7(11) . . ?
C55 C56 C51 120.7(10) . . ?
C62 C61 P21 116.4(7) . . ?
C66 C61 P21 123.7(7) . . ?
C66 C61 C62 119.7(8) . . ?
C63 C62 C61 120.4(9) . . ?
C64 C63 C62 118.8(8) . . ?
C63 C64 C65 120.9(9) . . ?
C66 C65 C64 120.5(9) . . ?
C65 C66 C61 119.6(8) . . ?
C72 C71 P22 123.4(6) . . ?
C72 C71 C76 120.0(7) . . ?
C76 C71 P22 116.5(6) . . ?
C73 C72 C71 119.4(8) . . ?
C74 C73 C72 120.6(8) . . ?
C73 C74 C75 120.0(8) . . ?
C74 C75 C76 121.1(8) . . ?
C75 C76 C71 118.9(8) . . ?
C82 C81 P22 122.0(7) . . ?
C86 C81 P22 117.9(7) . . ?
C86 C81 C82 120.1(9) . . ?
C83 C82 C81 118.6(9) . . ?
C84 C83 C82 120.8(10) . . ?
C83 C84 C85 120.4(9) . . ?
C84 C85 C86 119.0(9) . . ?
C81 C86 C85 121.1(9) . . ?
C1 B10 B11 58.9(5) . . ?
C1 B10 B14 58.2(5) . . ?
C1 B10 B15 104.5(6) . . ?
C1 B10 B16 104.8(6) . . ?
B11 B10 B14 108.1(6) . . ?
B15 B10 B11 59.9(6) . . ?
B15 B10 B14 108.5(7) . . ?
B15 B10 B16 60.6(6) . . ?
B16 B10 B11 108.7(7) . . ?
B16 B10 B14 60.4(5) . . ?
C1 B11 B10 59.1(5) . . ?
C1 B11 B12 58.4(5) . . ?
C1 B11 B15 104.4(7) . . ?
C1 B11 B18 103.5(7) . . ?
B10 B11 B12 108.0(7) . . ?
B15 B11 B10 59.5(6) . . ?
B15 B11 B12 107.6(7) . . ?
B15 B11 B18 59.7(5) . . ?
B18 B11 B10 106.9(7) . . ?
B18 B11 B12 59.4(5) . . ?
C1 B12 B11 59.0(5) . . ?
C1 B12 B13 57.9(5) . . ?
C1 B12 B18 104.3(6) . . ?
C2 B12 C1 100.5(6) . . ?
C2 B12 B11 104.7(6) . . ?
C2 B12 B13 57.8(5) . . ?
C2 B12 B18 58.6(5) . . ?
B11 B12 B13 107.3(6) . . ?
B18 B12 B11 59.9(5) . . ?
B18 B12 B13 106.7(6) . . ?
C1 B13 B12 58.4(5) . . ?
C1 B13 B14 59.3(5) . . ?
C1 B13 B17 105.3(6) . . ?
C2 B13 C1 101.3(6) . . ?
C2 B13 B12 58.4(5) . . ?
C2 B13 B14 105.5(6) . . ?
C2 B13 B17 59.2(5) . . ?
B14 B13 B12 108.4(6) . . ?
B17 B13 B12 108.2(6) . . ?
B17 B13 B14 60.4(5) . . ?
C1 B14 B10 59.1(5) . . ?
C1 B14 B13 58.9(5) . . ?
C1 B14 B16 104.5(7) . . ?
C1 B14 B17 104.4(6) . . ?
B10 B14 B16 59.2(5) . . ?
B13 B14 B10 108.1(6) . . ?
B13 B14 B16 107.8(6) . . ?
B13 B14 B17 59.6(5) . . ?
B17 B14 B10 107.2(7) . . ?
B17 B14 B16 60.1(5) . . ?
B10 B15 B11 60.7(6) . . ?
B10 B15 B16 60.1(5) . . ?
B10 B15 B18 108.4(7) . . ?
B11 B15 B16 108.9(7) . . ?
B18 B15 B11 60.4(5) . . ?
B18 B15 B16 107.9(7) . . ?
B19 B15 B10 108.0(7) . . ?
B19 B15 B11 109.4(7) . . ?
B19 B15 B16 59.4(5) . . ?
B19 B15 B18 60.6(5) . . ?
B10 B16 B14 60.4(5) . . ?
B10 B16 B15 59.4(6) . . ?
B10 B16 B17 107.4(6) . . ?
B15 B16 B14 107.5(7) . . ?
B15 B16 B17 107.5(7) . . ?
B17 B16 B14 59.1(5) . . ?
B19 B16 B10 107.6(7) . . ?
B19 B16 B14 108.1(6) . . ?
B19 B16 B15 59.6(5) . . ?
B19 B16 B17 60.8(5) . . ?
C2 B17 B13 59.1(5) . . ?
C2 B17 B14 105.2(6) . . ?
C2 B17 B16 105.0(7) . . ?
C2 B17 B19 59.6(5) . . ?
B13 B17 B14 60.0(5) . . ?
B13 B17 B16 108.8(7) . . ?
B13 B17 B19 108.9(7) . . ?
B14 B17 B16 60.9(5) . . ?
B14 B17 B19 107.9(7) . . ?
B16 B17 B19 58.8(5) . . ?
C2 B18 B11 105.7(7) . . ?
C2 B18 B12 59.2(5) . . ?
C2 B18 B15 105.4(7) . . ?
C2 B18 B19 59.8(5) . . ?
B11 B18 B19 108.2(7) . . ?
B12 B18 B11 60.6(5) . . ?
B12 B18 B19 109.5(7) . . ?
B15 B18 B11 60.0(5) . . ?
B15 B18 B12 108.9(7) . . ?
B15 B18 B19 59.5(5) . . ?
C2 B19 B15 104.3(6) . . ?
C2 B19 B16 104.9(6) . . ?
C2 B19 B17 57.8(5) . . ?
C2 B19 B18 58.0(5) . . ?
B15 B19 B17 108.3(7) . . ?
B15 B19 B18 59.8(5) . . ?
B16 B19 B15 61.0(6) . . ?
B16 B19 B17 60.4(5) . . ?
B16 B19 B18 108.6(7) . . ?
B18 B19 B17 106.7(6) . . ?
C3 B20 B21 58.9(5) . . ?
C3 B20 B24 58.4(5) . . ?
C3 B20 B26 104.8(7) . . ?
C3 B20 B27 104.5(6) . . ?
B21 B20 B24 107.5(6) . . ?
B21 B20 B26 107.3(6) . . ?
B21 B20 B27 59.4(5) . . ?
B24 B20 B26 60.2(6) . . ?
B24 B20 B27 107.5(7) . . ?
B27 B20 B26 59.6(5) . . ?
C3 B21 B20 59.3(5) . . ?
C3 B21 B22 58.1(5) . . ?
C3 B21 B27 105.7(7) . . ?
C4 B21 C3 101.4(6) . . ?
C4 B21 B20 106.3(7) . . ?
C4 B21 B22 57.9(5) . . ?
C4 B21 B27 59.9(5) . . ?
B20 B21 B22 108.1(7) . . ?
B27 B21 B20 60.6(5) . . ?
B27 B21 B22 108.2(7) . . ?
C3 B22 B21 58.7(5) . . ?
C3 B22 B23 59.3(5) . . ?
C3 B22 B28 105.1(7) . . ?
C4 B22 C3 102.0(6) . . ?
C4 B22 B21 58.2(5) . . ?
C4 B22 B23 105.2(7) . . ?
C4 B22 B28 59.4(5) . . ?
B23 B22 B21 107.9(6) . . ?
B23 B22 B28 59.4(5) . . ?
B28 B22 B21 107.6(6) . . ?
C3 B23 B22 58.5(5) . . ?
C3 B23 B24 58.5(5) . . ?
C3 B23 B25 105.4(6) . . ?
C3 B23 B28 105.1(6) . . ?
B22 B23 B24 107.5(6) . . ?
B22 B23 B25 108.5(6) . . ?
B24 B23 B25 60.5(5) . . ?
B28 B23 B22 60.3(5) . . ?
B28 B23 B24 108.2(6) . . ?
B28 B23 B25 60.1(5) . . ?
C3 B24 B20 59.3(5) . . ?
C3 B24 B23 59.3(5) . . ?
C3 B24 B25 105.6(6) . . ?
C3 B24 B26 105.6(6) . . ?
B20 B24 B25 108.8(7) . . ?
B20 B24 B26 60.5(6) . . ?
B23 B24 B20 108.9(6) . . ?
B23 B24 B25 59.9(5) . . ?
B23 B24 B26 108.0(6) . . ?
B25 B24 B26 60.0(6) . . ?
B23 B25 B24 59.7(5) . . ?
B23 B25 B26 108.0(7) . . ?
B23 B25 B29 106.9(7) . . ?
B24 B25 B26 60.1(5) . . ?
B28 B25 B23 59.4(5) . . ?
B28 B25 B24 106.9(7) . . ?
B28 B25 B26 107.8(7) . . ?
B28 B25 B29 59.7(5) . . ?
B29 B25 B24 106.9(7) . . ?
B29 B25 B26 59.6(5) . . ?
B24 B26 B20 59.4(6) . . ?
B25 B26 B20 107.8(7) . . ?
B25 B26 B24 59.9(5) . . ?
B27 B26 B20 59.7(5) . . ?
B27 B26 B24 106.9(7) . . ?
B27 B26 B25 108.1(7) . . ?
B29 B26 B20 107.3(7) . . ?
B29 B26 B24 106.9(6) . . ?
B29 B26 B25 59.9(5) . . ?
B29 B26 B27 59.8(5) . . ?
C4 B27 B20 104.5(6) . . ?
C4 B27 B21 58.3(5) . . ?
C4 B27 B26 105.0(7) . . ?
C4 B27 B29 58.6(5) . . ?
B21 B27 B20 59.9(5) . . ?
B21 B27 B26 108.5(6) . . ?
B21 B27 B29 107.6(6) . . ?
B26 B27 B20 60.7(6) . . ?
B29 B27 B20 108.1(7) . . ?
B29 B27 B26 60.0(5) . . ?
C4 B28 B22 58.0(5) . . ?
C4 B28 B23 104.7(6) . . ?
C4 B28 B25 105.6(6) . . ?
C4 B28 B29 58.9(5) . . ?
B23 B28 B22 60.2(5) . . ?
B23 B28 B25 60.5(5) . . ?
B23 B28 B29 108.3(6) . . ?
B25 B28 B22 108.7(6) . . ?
B29 B28 B22 107.5(6) . . ?
B29 B28 B25 60.4(5) . . ?
C4 B29 B25 105.4(6) . . ?
C4 B29 B26 105.7(6) . . ?
C4 B29 B27 59.4(5) . . ?
C4 B29 B28 59.1(5) . . ?
B26 B29 B25 60.4(5) . . ?
B27 B29 B25 108.7(7) . . ?
B27 B29 B26 60.2(6) . . ?
B28 B29 B25 59.9(5) . . ?
B28 B29 B26 108.6(6) . . ?
B28 B29 B27 109.0(6) . . ?
Cl2S C1S Cl1S 119.3(15) . . ?
Cl3S C2S Cl4S 102.7(16) . . ?
Cl6S C3S Cl5S 101(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
