# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_bmco_0m
_database_code_depnum_ccdc_archive 'CCDC 2177623'
loop_
_audit_author_name
_audit_author_address
'Alexey Berezin'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-06-07 deposited with the CCDC.	2023-03-17 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Dichloro-bis(triphenylphosphine oxide)-manganese(ii)'
_chemical_formula_moiety         'C36 H30 Cl2 Mn O2 P2'
_chemical_formula_sum            'C36 H30 Cl2 Mn O2 P2'
_chemical_formula_weight         682.38
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.1040(6)
_cell_length_b                   10.1744(3)
_cell_length_c                   19.4063(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.6240(10)
_cell_angle_gamma                90
_cell_volume                     3223.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0440
1.00 0.00 0.00 0.0420
0.00 0.00 1.00 0.0410
0.00 0.00 -1.00 0.0330
-1.00 0.00 -1.00 0.0300
1.00 0.00 1.00 0.0390
1.00 -1.00 -1.00 0.0500
0.00 -1.00 -1.00 0.0440
-1.00 1.00 0.00 0.0360
1.00 -1.00 0.00 0.0560
0.00 1.00 0.00 0.0190
0.00 -1.00 0.00 0.0560
-1.00 1.00 -1.00 0.0250
1.00 -1.00 1.00 0.0420
0.00 1.00 -1.00 0.0290
-1.00 -1.00 0.00 0.0410

_exptl_crystal_preparation       '-,Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method -
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.177
_diffrn_reflns_theta_min         2.041
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          -
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9589
_reflns_number_total             12282
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         12282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.0466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017)
;
_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
Mn01 Mn 0.24424(2) 0.28099(2) 0.51779(2) 0.01409(4) Uani 1 1 d . . . . .
Cl02 Cl 0.29690(2) 0.11610(3) 0.46845(2) 0.02408(7) Uani 1 1 d . . . . .
P003 P 0.25609(2) 0.58520(3) 0.44199(2) 0.01449(6) Uani 1 1 d . . . . .
Cl04 Cl 0.10268(2) 0.26884(3) 0.47304(2) 0.02466(7) Uani 1 1 d . . . . .
P005 P 0.37178(2) 0.28944(3) 0.71334(2) 0.01780(7) Uani 1 1 d . . . . .
O006 O 0.27233(5) 0.46121(9) 0.48834(5) 0.01964(18) Uani 1 1 d . . . . .
O007 O 0.30547(6) 0.28545(10) 0.63285(5) 0.0242(2) Uani 1 1 d . . . . .
C008 C 0.21788(7) 0.54814(12) 0.34180(7) 0.0166(2) Uani 1 1 d . . . . .
C009 C 0.34896(7) 0.67693(12) 0.46675(7) 0.0172(2) Uani 1 1 d . . . . .
C00A C 0.18292(7) 0.68717(12) 0.45572(7) 0.0165(2) Uani 1 1 d . . . . .
C00B C 0.33388(8) 0.35835(13) 0.77687(7) 0.0211(2) Uani 1 1 d . . . . .
C00C C 0.16666(8) 0.81641(13) 0.42846(8) 0.0200(2) Uani 1 1 d . . . . .
H00C H 0.196358 0.853905 0.403211 0.024 Uiso 1 1 calc R U . . .
C00D C 0.13851(8) 0.63257(13) 0.49241(8) 0.0206(2) Uani 1 1 d . . . . .
H00D H 0.149480 0.545288 0.511576 0.025 Uiso 1 1 calc R U . . .
C00E C 0.21847(8) 0.64284(13) 0.29008(8) 0.0227(3) Uani 1 1 d . . . . .
H00E H 0.239238 0.728205 0.307838 0.027 Uiso 1 1 calc R U . . .
C00F C 0.36698(8) 0.79109(12) 0.51055(8) 0.0203(2) Uani 1 1 d . . . . .
H00F H 0.328424 0.825831 0.526813 0.024 Uiso 1 1 calc R U . . .
C00G C 0.41154(8) 0.12858(12) 0.74763(7) 0.0199(2) Uani 1 1 d . . . . .
C00H C 0.18615(8) 0.42340(13) 0.31493(8) 0.0225(3) Uani 1 1 d . . . . .
H00H H 0.184888 0.358237 0.349465 0.027 Uiso 1 1 calc R U . . .
C00I C 0.06307(8) 0.83403(14) 0.47396(8) 0.0243(3) Uani 1 1 d . . . . .
H00I H 0.021965 0.883991 0.480068 0.029 Uiso 1 1 calc R U . . .
C00J C 0.36911(9) 0.46932(14) 0.82100(8) 0.0262(3) Uani 1 1 d . . . . .
H00J H 0.415361 0.509828 0.818885 0.031 Uiso 1 1 calc R U . . .
C00K C 0.07842(8) 0.70626(14) 0.50073(8) 0.0236(3) Uani 1 1 d . . . . .
H00K H 0.047660 0.668772 0.524929 0.028 Uiso 1 1 calc R U . . .
C00L C 0.53598(8) 0.36388(13) 0.77548(8) 0.0230(3) Uani 1 1 d . . . . .
H00L H 0.545361 0.296144 0.812020 0.028 Uiso 1 1 calc R U . . .
C00M C 0.44335(9) 0.48790(14) 0.66617(8) 0.0261(3) Uani 1 1 d . . . . .
H00M H 0.389617 0.504605 0.627847 0.031 Uiso 1 1 calc R U . . .
C00N C 0.45696(8) 0.38692(12) 0.71901(7) 0.0199(2) Uani 1 1 d . . . . .
C00O C 0.60078(9) 0.43973(14) 0.77829(8) 0.0272(3) Uani 1 1 d . . . . .
H00O H 0.654614 0.423720 0.816611 0.033 Uiso 1 1 calc R U . . .
C00P C 0.15640(9) 0.39501(14) 0.23737(8) 0.0262(3) Uani 1 1 d . . . . .
H00P H 0.134655 0.310312 0.219105 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.26589(9) 0.29962(16) 0.78025(8) 0.0288(3) Uani 1 1 d . . . . .
H00Q H 0.240899 0.225152 0.749424 0.035 Uiso 1 1 calc R U . . .
C00R C 0.49859(9) 0.80345(15) 0.50797(9) 0.0279(3) Uani 1 1 d . . . . .
H00R H 0.549481 0.846960 0.521895 0.033 Uiso 1 1 calc R U . . .
C00S C 0.18898(9) 0.61346(14) 0.21287(8) 0.0262(3) Uani 1 1 d . . . . .
H00S H 0.189850 0.678415 0.178062 0.031 Uiso 1 1 calc R U . . .
C00T C 0.44682(9) 0.05804(14) 0.70787(9) 0.0284(3) Uani 1 1 d . . . . .
H00T H 0.448325 0.094621 0.663459 0.034 Uiso 1 1 calc R U . . .
C00U C 0.44167(8) 0.85417(13) 0.53045(8) 0.0245(3) Uani 1 1 d . . . . .
H00U H 0.453576 0.932752 0.559722 0.029 Uiso 1 1 calc R U . . .
C00V C 0.10738(8) 0.88973(13) 0.43819(8) 0.0239(3) Uani 1 1 d . . . . .
H00V H 0.097079 0.977898 0.420448 0.029 Uiso 1 1 calc R U . . .
C00W C 0.15824(9) 0.48914(15) 0.18663(8) 0.0260(3) Uani 1 1 d . . . . .
H00W H 0.138459 0.468609 0.133883 0.031 Uiso 1 1 calc R U . . .
C00X C 0.40691(8) 0.62610(14) 0.44411(9) 0.0264(3) Uani 1 1 d . . . . .
H00X H 0.395153 0.548176 0.414273 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.58710(9) 0.53887(15) 0.72527(9) 0.0301(3) Uani 1 1 d . . . . .
H00Y H 0.631765 0.589981 0.726951 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.33615(10) 0.52052(16) 0.86823(9) 0.0325(3) Uani 1 1 d . . . . .
H00Z H 0.359430 0.596957 0.897799 0.039 Uiso 1 1 calc R U . . .
C010 C 0.50881(10) 0.56388(15) 0.66989(9) 0.0316(3) Uani 1 1 d . . . . .
H010 H 0.499713 0.633151 0.634300 0.038 Uiso 1 1 calc R U . . .
C011 C 0.23480(9) 0.35043(18) 0.82890(9) 0.0338(3) Uani 1 1 d . . . . .
H011 H 0.189410 0.309143 0.832274 0.041 Uiso 1 1 calc R U . . .
C012 C 0.47970(10) -0.06549(15) 0.73318(10) 0.0330(3) Uani 1 1 d . . . . .
H012 H 0.504532 -0.112893 0.706562 0.040 Uiso 1 1 calc R U . . .
C013 C 0.48143(9) 0.68920(17) 0.46513(10) 0.0324(3) Uani 1 1 d . . . . .
H013 H 0.520818 0.653910 0.450087 0.039 Uiso 1 1 calc R U . . .
C014 C 0.26955(10) 0.46024(17) 0.87214(9) 0.0333(3) Uani 1 1 d . . . . .
H014 H 0.247702 0.494909 0.904899 0.040 Uiso 1 1 calc R U . . .
C015 C 0.40853(10) 0.07318(15) 0.81188(8) 0.0287(3) Uani 1 1 d . . . . .
H015 H 0.384740 0.120793 0.839339 0.034 Uiso 1 1 calc R U . . .
C016 C 0.44033(11) -0.05202(17) 0.83605(9) 0.0361(4) Uani 1 1 d . . . . .
H016 H 0.437112 -0.090475 0.879276 0.043 Uiso 1 1 calc R U . . .
C017 C 0.47638(9) -0.12001(15) 0.79736(10) 0.0343(3) Uani 1 1 d . . . . .
H017 H 0.499086 -0.204576 0.814620 0.041 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
Mn01 Cl02 2.3301(4) . ?
Mn01 Cl04 2.3264(4) . ?
Mn01 O006 2.0491(9) . ?
Mn01 O007 2.0189(9) . ?
P003 O006 1.5027(9) . ?
P003 C008 1.7993(13) . ?
P003 C009 1.7972(12) . ?
P003 C00A 1.7910(12) . ?
P005 O007 1.5036(10) . ?
P005 C00B 1.7927(13) . ?
P005 C00G 1.7958(13) . ?
P005 C00N 1.7964(14) . ?
C008 C00E 1.3947(17) . ?
C008 C00H 1.3977(18) . ?
C009 C00F 1.3921(18) . ?
C009 C00X 1.4000(18) . ?
C00A C00C 1.4003(17) . ?
C00A C00D 1.3989(17) . ?
C00B C00J 1.3938(19) . ?
C00B C00Q 1.395(2) . ?
C00C H00C 0.9500 . ?
C00C C00V 1.3854(18) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.3868(18) . ?
C00E H00E 0.9500 . ?
C00E C00S 1.3883(19) . ?
C00F H00F 0.9500 . ?
C00F C00U 1.3920(18) . ?
C00G C00T 1.3944(19) . ?
C00G C015 1.3909(19) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.3921(19) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.383(2) . ?
C00I C00V 1.389(2) . ?
C00J H00J 0.9500 . ?
C00J C00Z 1.393(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00N 1.3952(18) . ?
C00L C00O 1.385(2) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.3961(18) . ?
C00M C010 1.390(2) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.385(2) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.384(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.391(2) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.381(2) . ?
C00R C013 1.384(2) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.387(2) . ?
C00T H00T 0.9500 . ?
C00T C012 1.386(2) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C013 1.3866(19) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.382(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.384(2) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C014 1.375(2) . ?
C012 H012 0.9500 . ?
C012 C017 1.388(2) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.393(2) . ?
C016 H016 0.9500 . ?
C016 C017 1.375(2) . ?
C017 H017 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
Cl04 Mn01 Cl02 112.878(14) . . ?
O006 Mn01 Cl02 109.55(3) . . ?
O006 Mn01 Cl04 108.04(3) . . ?
O007 Mn01 Cl02 110.13(3) . . ?
O007 Mn01 Cl04 113.79(3) . . ?
O007 Mn01 O006 101.80(4) . . ?
O006 P003 C008 110.80(6) . . ?
O006 P003 C009 110.95(5) . . ?
O006 P003 C00A 111.29(6) . . ?
C009 P003 C008 106.01(6) . . ?
C00A P003 C008 108.59(6) . . ?
C00A P003 C009 109.03(6) . . ?
O007 P005 C00B 110.73(6) . . ?
O007 P005 C00G 111.86(6) . . ?
O007 P005 C00N 110.92(6) . . ?
C00B P005 C00G 108.23(6) . . ?
C00B P005 C00N 108.40(6) . . ?
C00G P005 C00N 106.53(6) . . ?
P003 O006 Mn01 155.54(6) . . ?
P005 O007 Mn01 163.62(7) . . ?
C00E C008 P003 120.92(10) . . ?
C00E C008 C00H 119.25(12) . . ?
C00H C008 P003 119.82(10) . . ?
C00F C009 P003 122.80(9) . . ?
C00F C009 C00X 119.36(12) . . ?
C00X C009 P003 117.75(10) . . ?
C00C C00A P003 122.40(9) . . ?
C00D C00A P003 118.07(10) . . ?
C00D C00A C00C 119.48(11) . . ?
C00J C00B P005 122.00(11) . . ?
C00J C00B C00Q 119.78(13) . . ?
C00Q C00B P005 118.21(11) . . ?
C00A C00C H00C 119.9 . . ?
C00V C00C C00A 120.18(12) . . ?
C00V C00C H00C 119.9 . . ?
C00A C00D H00D 120.1 . . ?
C00K C00D C00A 119.79(12) . . ?
C00K C00D H00D 120.1 . . ?
C008 C00E H00E 119.7 . . ?
C00S C00E C008 120.59(12) . . ?
C00S C00E H00E 119.7 . . ?
C009 C00F H00F 120.1 . . ?
C00U C00F C009 119.81(12) . . ?
C00U C00F H00F 120.1 . . ?
C00T C00G P005 118.05(10) . . ?
C015 C00G P005 122.46(10) . . ?
C015 C00G C00T 119.50(13) . . ?
C008 C00H H00H 120.1 . . ?
C00P C00H C008 119.75(12) . . ?
C00P C00H H00H 120.1 . . ?
C00K C00I H00I 119.8 . . ?
C00K C00I C00V 120.38(12) . . ?
C00V C00I H00I 119.8 . . ?
C00B C00J H00J 120.2 . . ?
C00Z C00J C00B 119.66(14) . . ?
C00Z C00J H00J 120.2 . . ?
C00D C00K H00K 119.8 . . ?
C00I C00K C00D 120.32(12) . . ?
C00I C00K H00K 119.8 . . ?
C00N C00L H00L 120.0 . . ?
C00O C00L H00L 120.0 . . ?
C00O C00L C00N 120.03(13) . . ?
C00N C00M H00M 120.2 . . ?
C010 C00M H00M 120.2 . . ?
C010 C00M C00N 119.69(13) . . ?
C00L C00N P005 121.12(10) . . ?
C00L C00N C00M 119.73(12) . . ?
C00M C00N P005 119.15(10) . . ?
C00L C00O H00O 120.0 . . ?
C00Y C00O C00L 120.02(13) . . ?
C00Y C00O H00O 120.0 . . ?
C00H C00P H00P 119.7 . . ?
C00W C00P C00H 120.56(13) . . ?
C00W C00P H00P 119.7 . . ?
C00B C00Q H00Q 120.1 . . ?
C011 C00Q C00B 119.80(15) . . ?
C011 C00Q H00Q 120.1 . . ?
C00U C00R H00R 120.0 . . ?
C00U C00R C013 119.95(13) . . ?
C013 C00R H00R 120.0 . . ?
C00E C00S H00S 120.0 . . ?
C00W C00S C00E 119.90(13) . . ?
C00W C00S H00S 120.0 . . ?
C00G C00T H00T 120.0 . . ?
C012 C00T C00G 119.99(14) . . ?
C012 C00T H00T 120.0 . . ?
C00F C00U H00U 119.7 . . ?
C00R C00U C00F 120.53(13) . . ?
C00R C00U H00U 119.7 . . ?
C00C C00V C00I 119.83(13) . . ?
C00C C00V H00V 120.1 . . ?
C00I C00V H00V 120.1 . . ?
C00P C00W C00S 119.93(13) . . ?
C00P C00W H00W 120.0 . . ?
C00S C00W H00W 120.0 . . ?
C009 C00X H00X 119.9 . . ?
C013 C00X C009 120.16(13) . . ?
C013 C00X H00X 119.9 . . ?
C00O C00Y H00Y 119.8 . . ?
C010 C00Y C00O 120.37(14) . . ?
C010 C00Y H00Y 119.8 . . ?
C00J C00Z H00Z 119.9 . . ?
C014 C00Z C00J 120.11(15) . . ?
C014 C00Z H00Z 119.9 . . ?
C00M C010 H010 119.9 . . ?
C00Y C010 C00M 120.15(14) . . ?
C00Y C010 H010 119.9 . . ?
C00Q C011 H011 119.9 . . ?
C014 C011 C00Q 120.23(15) . . ?
C014 C011 H011 119.9 . . ?
C00T C012 H012 120.0 . . ?
C00T C012 C017 120.10(15) . . ?
C017 C012 H012 120.0 . . ?
C00R C013 C00X 120.17(13) . . ?
C00R C013 H013 119.9 . . ?
C00X C013 H013 119.9 . . ?
C00Z C014 H014 119.8 . . ?
C011 C014 C00Z 120.41(14) . . ?
C011 C014 H014 119.8 . . ?
C00G C015 H015 119.9 . . ?
C00G C015 C016 120.11(14) . . ?
C016 C015 H015 119.9 . . ?
C015 C016 H016 120.0 . . ?
C017 C016 C015 120.05(15) . . ?
C017 C016 H016 120.0 . . ?
C012 C017 H017 119.9 . . ?
C016 C017 C012 120.24(14) . . ?
C016 C017 H017 119.9 . . ?

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
P003 C008 C00E C00S 179.92(11) . . . . ?
P003 C008 C00H C00P 179.82(11) . . . . ?
P003 C009 C00F C00U 177.20(10) . . . . ?
P003 C009 C00X C013 -176.63(12) . . . . ?
P003 C00A C00C C00V 177.71(10) . . . . ?
P003 C00A C00D C00K -176.80(10) . . . . ?
P005 C00B C00J C00Z 178.63(11) . . . . ?
P005 C00B C00Q C011 180.00(12) . . . . ?
P005 C00G C00T C012 178.77(12) . . . . ?
P005 C00G C015 C016 -179.97(12) . . . . ?
O006 P003 C008 C00E -163.22(10) . . . . ?
O006 P003 C008 C00H 17.59(12) . . . . ?
O006 P003 C009 C00F -105.34(11) . . . . ?
O006 P003 C009 C00X 71.08(12) . . . . ?
O006 P003 C00A C00C 169.96(10) . . . . ?
O006 P003 C00A C00D -12.68(12) . . . . ?
O007 P005 C00B C00J -122.00(11) . . . . ?
O007 P005 C00B C00Q 56.56(12) . . . . ?
O007 P005 C00G C00T 59.74(13) . . . . ?
O007 P005 C00G C015 -120.49(12) . . . . ?
O007 P005 C00N C00L -153.19(10) . . . . ?
O007 P005 C00N C00M 27.26(12) . . . . ?
C008 P003 O006 Mn01 -52.58(16) . . . . ?
C008 P003 C009 C00F 134.29(11) . . . . ?
C008 P003 C009 C00X -49.29(12) . . . . ?
C008 P003 C00A C00C -67.82(12) . . . . ?
C008 P003 C00A C00D 109.55(10) . . . . ?
C008 C00E C00S C00W 0.3(2) . . . . ?
C008 C00H C00P C00W 0.2(2) . . . . ?
C009 P003 O006 Mn01 -170.06(13) . . . . ?
C009 P003 C008 C00E -42.76(12) . . . . ?
C009 P003 C008 C00H 138.05(11) . . . . ?
C009 P003 C00A C00C 47.25(12) . . . . ?
C009 P003 C00A C00D -135.38(10) . . . . ?
C009 C00F C00U C00R -0.9(2) . . . . ?
C009 C00X C013 C00R -0.6(2) . . . . ?
C00A P003 O006 Mn01 68.35(15) . . . . ?
C00A P003 C008 C00E 74.26(11) . . . . ?
C00A P003 C008 C00H -104.93(11) . . . . ?
C00A P003 C009 C00F 17.57(13) . . . . ?
C00A P003 C009 C00X -166.01(11) . . . . ?
C00A C00C C00V C00I -1.1(2) . . . . ?
C00A C00D C00K C00I -1.0(2) . . . . ?
C00B P005 O007 Mn01 155.2(2) . . . . ?
C00B P005 C00G C00T -178.01(11) . . . . ?
C00B P005 C00G C015 1.76(14) . . . . ?
C00B P005 C00N C00L 85.05(12) . . . . ?
C00B P005 C00N C00M -94.51(11) . . . . ?
C00B C00J C00Z C014 1.0(2) . . . . ?
C00B C00Q C011 C014 1.7(2) . . . . ?
C00C C00A C00D C00K 0.65(19) . . . . ?
C00D C00A C00C C00V 0.38(19) . . . . ?
C00E C008 C00H C00P 0.6(2) . . . . ?
C00E C00S C00W C00P 0.5(2) . . . . ?
C00F C009 C00X C013 -0.1(2) . . . . ?
C00G P005 O007 Mn01 -84.0(2) . . . . ?
C00G P005 C00B C00J 115.06(12) . . . . ?
C00G P005 C00B C00Q -66.39(12) . . . . ?
C00G P005 C00N C00L -31.23(12) . . . . ?
C00G P005 C00N C00M 149.22(11) . . . . ?
C00G C00T C012 C017 1.0(2) . . . . ?
C00G C015 C016 C017 1.4(2) . . . . ?
C00H C008 C00E C00S -0.9(2) . . . . ?
C00H C00P C00W C00S -0.8(2) . . . . ?
C00J C00B C00Q C011 -1.4(2) . . . . ?
C00J C00Z C014 C011 -0.8(2) . . . . ?
C00K C00I C00V C00C 0.8(2) . . . . ?
C00L C00O C00Y C010 0.8(2) . . . . ?
C00N P005 O007 Mn01 34.8(2) . . . . ?
C00N P005 C00B C00J -0.11(13) . . . . ?
C00N P005 C00B C00Q 178.44(11) . . . . ?
C00N P005 C00G C00T -61.62(12) . . . . ?
C00N P005 C00G C015 118.15(12) . . . . ?
C00N C00L C00O C00Y 0.3(2) . . . . ?
C00N C00M C010 C00Y 0.5(2) . . . . ?
C00O C00L C00N P005 179.49(11) . . . . ?
C00O C00L C00N C00M -1.0(2) . . . . ?
C00O C00Y C010 C00M -1.2(2) . . . . ?
C00Q C00B C00J C00Z 0.1(2) . . . . ?
C00Q C011 C014 C00Z -0.6(2) . . . . ?
C00T C00G C015 C016 -0.2(2) . . . . ?
C00T C012 C017 C016 0.2(2) . . . . ?
C00U C00R C013 C00X 0.6(2) . . . . ?
C00V C00I C00K C00D 0.3(2) . . . . ?
C00X C009 C00F C00U 0.8(2) . . . . ?
C010 C00M C00N P005 -179.89(11) . . . . ?
C010 C00M C00N C00L 0.5(2) . . . . ?
C013 C00R C00U C00F 0.2(2) . . . . ?
C015 C00G C00T C012 -1.0(2) . . . . ?
C015 C016 C017 C012 -1.4(3) . . . . ?

_olex2_exptl_crystal_mounting_method -
_olex2_submission_original_sample_id -
_olex2_submission_special_instructions 'No special instructions were received'
