# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_complex_2Ph
_database_code_depnum_ccdc_archive 'CCDC 1954917'
loop_
_audit_author_name
_audit_author_address
'Dmitry Valyaev'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_date             2019-08-02T14:56:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H25 Mn O3 P2'
_chemical_formula_moiety         'C34 H25 Mn O3 P2'
_chemical_formula_weight         598.42
_chemical_compound_source        'synthesis as described'
#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.9568(9)
_cell_length_b                   9.8598(6)
_cell_length_c                   20.8696(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.927(3)
_cell_angle_gamma                90
_cell_volume                     3694.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      2.20
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             1232
_exptl_crystal_density_method    'not measured'
_exptl_special_details           
;
 ?
;
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_T_max  0.7452


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Incoatec I\mS Microsource '
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_number            31499
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.842
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             6537
_reflns_number_gt                5211
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+2.3507P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6537
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.147
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   0.97
_refine_ls_restrained_S_all      0.97
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C1 C 0.17909(16) 0.1796(3) 0.61951(16) 0.0212(7) Uani 1 1 d . . . . .
C2 C 0.17407(16) 0.2991(3) 0.73465(15) 0.0209(7) Uani 1 1 d . . . . .
C3 C 0.30176(17) 0.2080(3) 0.67756(15) 0.0218(7) Uani 1 1 d . . . . .
C4 C 0.22029(15) -0.0743(3) 0.71591(14) 0.0155(6) Uani 1 1 d . . . . .
C11 C 0.36061(15) -0.0012(3) 0.78789(14) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.39494(17) -0.1281(3) 0.78535(16) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.366763 -0.206401 0.774193 0.028 Uiso 1 1 calc R U . . .
C13 C 0.47049(17) -0.1390(4) 0.79923(17) 0.0298(8) Uani 1 1 d . . . . .
H13 H 0.494034 -0.225174 0.797806 0.036 Uiso 1 1 calc R U . . .
C14 C 0.51176(18) -0.0251(4) 0.81515(19) 0.0349(9) Uani 1 1 d . . . . .
H14 H 0.563531 -0.033567 0.82435 0.042 Uiso 1 1 calc R U . . .
C15 C 0.47829(17) 0.1011(4) 0.81777(17) 0.0295(8) Uani 1 1 d . . . . .
H15 H 0.506803 0.178988 0.828983 0.035 Uiso 1 1 calc R U . . .
C16 C 0.40249(17) 0.1131(3) 0.80387(16) 0.0247(7) Uani 1 1 d . . . . .
H16 H 0.379254 0.199595 0.80528 0.03 Uiso 1 1 calc R U . . .
C21 C 0.22719(15) -0.0129(3) 0.85924(14) 0.0186(7) Uani 1 1 d . . . . .
C22 C 0.24562(17) -0.1320(3) 0.89165(17) 0.0273(8) Uani 1 1 d . . . . .
H22 H 0.274579 -0.19956 0.871236 0.033 Uiso 1 1 calc R U . . .
C23 C 0.22180(18) -0.1518(4) 0.95337(18) 0.0340(9) Uani 1 1 d . . . . .
H23 H 0.234837 -0.232836 0.975446 0.041 Uiso 1 1 calc R U . . .
C24 C 0.17931(19) -0.0553(4) 0.98339(17) 0.0366(9) Uani 1 1 d . . . . .
H24 H 0.16356 -0.069795 1.026083 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1596(2) 0.0621(4) 0.95165(17) 0.0383(9) Uani 1 1 d . . . . .
H25 H 0.128928 0.127404 0.971851 0.046 Uiso 1 1 calc R U . . .
C26 C 0.18483(18) 0.0846(4) 0.88967(16) 0.0274(7) Uani 1 1 d . . . . .
H26 H 0.172967 0.167069 0.868254 0.033 Uiso 1 1 calc R U . . .
C31 C 0.07591(15) -0.0831(3) 0.64285(14) 0.0164(6) Uani 1 1 d . . . . .
C32 C 0.11196(16) -0.1139(3) 0.58571(14) 0.0181(6) Uani 1 1 d . . . . .
H32 H 0.16468 -0.108036 0.583681 0.022 Uiso 1 1 calc R U . . .
C33 C 0.07078(17) -0.1528(3) 0.53211(15) 0.0222(7) Uani 1 1 d . . . . .
H33 H 0.095452 -0.175536 0.493638 0.027 Uiso 1 1 calc R U . . .
C34 C -0.00639(18) -0.1589(3) 0.53436(16) 0.0246(7) Uani 1 1 d . . . . .
H34 H -0.034443 -0.183904 0.497229 0.029 Uiso 1 1 calc R U . . .
C35 C -0.04234(17) -0.1285(3) 0.59050(16) 0.0232(7) Uani 1 1 d . . . . .
H35 H -0.095114 -0.13335 0.592046 0.028 Uiso 1 1 calc R U . . .
C36 C -0.00147(16) -0.0906(3) 0.64496(15) 0.0192(6) Uani 1 1 d . . . . .
H36 H -0.026415 -0.06988 0.683543 0.023 Uiso 1 1 calc R U . . .
C41 C 0.06712(15) -0.0497(3) 0.77942(14) 0.0157(6) Uani 1 1 d . . . . .
C42 C 0.06191(16) -0.1769(3) 0.80783(15) 0.0188(6) Uani 1 1 d . . . . .
H42 H 0.090149 -0.250709 0.791902 0.023 Uiso 1 1 calc R U . . .
C43 C 0.01526(17) -0.1958(3) 0.85963(15) 0.0231(7) Uani 1 1 d . . . . .
H43 H 0.011427 -0.282486 0.879127 0.028 Uiso 1 1 calc R U . . .
C44 C -0.02593(17) -0.0867(3) 0.88287(15) 0.0247(7) Uani 1 1 d . . . . .
H44 H -0.057474 -0.099393 0.918481 0.03 Uiso 1 1 calc R U . . .
C45 C -0.02119(16) 0.0388(3) 0.85466(15) 0.0221(7) Uani 1 1 d . . . . .
H45 H -0.04991 0.112226 0.870374 0.027 Uiso 1 1 calc R U . . .
C46 C 0.02591(16) 0.0585(3) 0.80280(15) 0.0195(7) Uani 1 1 d . . . . .
H46 H 0.029785 0.145495 0.783581 0.023 Uiso 1 1 calc R U . . .
C51 C 0.25399(15) -0.1874(3) 0.67922(14) 0.0167(6) Uani 1 1 d . . . . .
C52 C 0.31392(16) -0.1642(3) 0.63896(15) 0.0231(7) Uani 1 1 d . . . . .
H52 H 0.333654 -0.075204 0.635195 0.028 Uiso 1 1 calc R U . . .
C53 C 0.34514(17) -0.2697(4) 0.60425(16) 0.0265(7) Uani 1 1 d . . . . .
H53 H 0.385795 -0.252404 0.576857 0.032 Uiso 1 1 calc R U . . .
C54 C 0.31705(18) -0.4001(4) 0.60957(15) 0.0262(7) Uani 1 1 d . . . . .
H54 H 0.338271 -0.472378 0.585901 0.031 Uiso 1 1 calc R U . . .
C55 C 0.25774(18) -0.4242(3) 0.64970(15) 0.0260(7) Uani 1 1 d . . . . .
H55 H 0.238252 -0.513367 0.653682 0.031 Uiso 1 1 calc R U . . .
C56 C 0.22669(17) -0.3181(3) 0.68417(15) 0.0214(7) Uani 1 1 d . . . . .
H56 H 0.186072 -0.335721 0.711563 0.026 Uiso 1 1 calc R U . . .
O1 O 0.16032(13) 0.2017(3) 0.56716(11) 0.0321(6) Uani 1 1 d . . . . .
O2 O 0.14842(12) 0.3945(2) 0.75858(12) 0.0302(6) Uani 1 1 d . . . . .
O3 O 0.35814(12) 0.2472(3) 0.65903(12) 0.0339(6) Uani 1 1 d . . . . .
P1 P 0.26077(4) 0.02304(8) 0.77896(4) 0.01500(19) Uani 1 1 d . . . . .
P2 P 0.12701(4) -0.01591(8) 0.71177(4) 0.01428(19) Uani 1 1 d . . . . .
Mn1 Mn 0.21113(2) 0.14717(5) 0.70012(2) 0.01521(15) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.159(4) . ?
C1 Mn1 1.798(3) . ?
C2 O2 1.163(4) . ?
C2 Mn1 1.795(3) . ?
C3 O3 1.156(4) . ?
C3 Mn1 1.804(3) . ?
C4 C51 1.487(4) . ?
C4 P2 1.772(3) . ?
C4 P1 1.775(3) . ?
C4 Mn1 2.214(3) . ?
C11 C16 1.393(4) . ?
C11 C12 1.396(4) . ?
C11 P1 1.815(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.95 . ?
C13 C14 1.383(5) . ?
C13 H13 0.95 . ?
C14 C15 1.383(5) . ?
C14 H14 0.95 . ?
C15 C16 1.392(4) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.393(4) . ?
C21 C26 1.387(4) . ?
C21 P1 1.825(3) . ?
C22 C23 1.377(5) . ?
C22 H22 0.95 . ?
C23 C24 1.376(5) . ?
C23 H23 0.95 . ?
C24 C25 1.378(6) . ?
C24 H24 0.95 . ?
C25 C26 1.395(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C36 1.393(4) . ?
C31 C32 1.399(4) . ?
C31 P2 1.818(3) . ?
C32 C33 1.385(4) . ?
C32 H32 0.95 . ?
C33 C34 1.389(4) . ?
C33 H33 0.95 . ?
C34 C35 1.380(5) . ?
C34 H34 0.95 . ?
C35 C36 1.394(4) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42 1.391(4) . ?
C41 C46 1.391(4) . ?
C41 P2 1.819(3) . ?
C42 C43 1.391(4) . ?
C42 H42 0.95 . ?
C43 C44 1.397(5) . ?
C43 H43 0.95 . ?
C44 C45 1.374(5) . ?
C44 H44 0.95 . ?
C45 C46 1.398(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.383(4) . ?
C51 C52 1.395(4) . ?
C52 C53 1.391(5) . ?
C52 H52 0.95 . ?
C53 C54 1.386(5) . ?
C53 H53 0.95 . ?
C54 C55 1.386(5) . ?
C54 H54 0.95 . ?
C55 C56 1.391(4) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
P1 Mn1 2.2255(9) . ?
P2 Mn1 2.2222(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 178.2(3) . . ?
O2 C2 Mn1 177.4(3) . . ?
O3 C3 Mn1 175.5(3) . . ?
C51 C4 P2 127.6(2) . . ?
C51 C4 P1 128.5(2) . . ?
P2 C4 P1 103.66(15) . . ?
C51 C4 Mn1 133.9(2) . . ?
P2 C4 Mn1 66.70(10) . . ?
P1 C4 Mn1 66.78(10) . . ?
C16 C11 C12 119.8(3) . . ?
C16 C11 P1 116.5(2) . . ?
C12 C11 P1 123.4(2) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 119.4(3) . . ?
C22 C21 P1 122.0(2) . . ?
C26 C21 P1 118.5(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 P2 119.0(2) . . ?
C32 C31 P2 121.2(2) . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120 . . ?
C31 C32 H32 120 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.1(3) . . ?
C31 C36 H36 120 . . ?
C35 C36 H36 120 . . ?
C42 C41 C46 120.1(3) . . ?
C42 C41 P2 122.7(2) . . ?
C46 C41 P2 117.1(2) . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 119.7(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C45 C46 C41 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C56 C51 C52 118.4(3) . . ?
C56 C51 C4 120.8(3) . . ?
C52 C51 C4 120.7(3) . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.1(3) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.1(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C4 P1 C11 113.38(14) . . ?
C4 P1 C21 116.00(14) . . ?
C11 P1 C21 102.75(13) . . ?
C4 P1 Mn1 66.10(10) . . ?
C11 P1 Mn1 122.11(10) . . ?
C21 P1 Mn1 130.65(10) . . ?
C4 P2 C41 118.21(14) . . ?
C4 P2 C31 112.63(14) . . ?
C41 P2 C31 104.47(13) . . ?
C4 P2 Mn1 66.21(10) . . ?
C41 P2 Mn1 128.97(10) . . ?
C31 P2 Mn1 120.82(10) . . ?
C2 Mn1 C1 96.46(14) . . ?
C2 Mn1 C3 99.73(14) . . ?
C1 Mn1 C3 88.46(14) . . ?
C2 Mn1 C4 142.22(12) . . ?
C1 Mn1 C4 109.66(13) . . ?
C3 Mn1 C4 107.56(12) . . ?
C2 Mn1 P2 107.63(10) . . ?
C1 Mn1 P2 91.32(10) . . ?
C3 Mn1 P2 152.48(11) . . ?
C4 Mn1 P2 47.08(7) . . ?
C2 Mn1 P1 107.98(10) . . ?
C1 Mn1 P1 155.21(10) . . ?
C3 Mn1 P1 91.36(10) . . ?
C4 Mn1 P1 47.12(8) . . ?
P2 Mn1 P1 77.64(3) . . ?

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
C16 C11 C12 C13 0.4(5) . . . . ?
P1 C11 C12 C13 -173.3(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
P1 C11 C16 C15 173.7(3) . . . . ?
C26 C21 C22 C23 -0.1(5) . . . . ?
P1 C21 C22 C23 177.0(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C26 -2.0(6) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
P1 C21 C26 C25 -178.5(3) . . . . ?
C24 C25 C26 C21 2.5(6) . . . . ?
C36 C31 C32 C33 -0.7(5) . . . . ?
P2 C31 C32 C33 -174.0(2) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
P2 C31 C36 C35 173.4(2) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
P2 C41 C42 C43 179.7(2) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C42 C41 C46 C45 -0.5(4) . . . . ?
P2 C41 C46 C45 179.9(2) . . . . ?
P2 C4 C51 C56 -59.7(4) . . . . ?
P1 C4 C51 C56 113.8(3) . . . . ?
Mn1 C4 C51 C56 -152.5(2) . . . . ?
P2 C4 C51 C52 120.3(3) . . . . ?
P1 C4 C51 C52 -66.3(4) . . . . ?
Mn1 C4 C51 C52 27.5(4) . . . . ?
C56 C51 C52 C53 0.5(5) . . . . ?
C4 C51 C52 C53 -179.5(3) . . . . ?
C51 C52 C53 C54 -0.3(5) . . . . ?
C52 C53 C54 C55 0.0(5) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C52 C51 C56 C55 -0.3(5) . . . . ?
C4 C51 C56 C55 179.7(3) . . . . ?
C54 C55 C56 C51 0.0(5) . . . . ?
C51 C4 P1 C11 12.3(3) . . . . ?
P2 C4 P1 C11 -173.05(13) . . . . ?
Mn1 C4 P1 C11 -116.22(12) . . . . ?
C51 C4 P1 C21 -106.3(3) . . . . ?
P2 C4 P1 C21 68.38(18) . . . . ?
Mn1 C4 P1 C21 125.21(12) . . . . ?
C51 C4 P1 Mn1 128.5(3) . . . . ?
P2 C4 P1 Mn1 -56.83(11) . . . . ?
C16 C11 P1 C4 142.4(2) . . . . ?
C12 C11 P1 C4 -43.6(3) . . . . ?
C16 C11 P1 C21 -91.6(3) . . . . ?
C12 C11 P1 C21 82.4(3) . . . . ?
C16 C11 P1 Mn1 66.9(3) . . . . ?
C12 C11 P1 Mn1 -119.1(3) . . . . ?
C22 C21 P1 C4 71.9(3) . . . . ?
C26 C21 P1 C4 -111.1(3) . . . . ?
C22 C21 P1 C11 -52.4(3) . . . . ?
C26 C21 P1 C11 124.7(3) . . . . ?
C22 C21 P1 Mn1 151.8(2) . . . . ?
C26 C21 P1 Mn1 -31.2(3) . . . . ?
C51 C4 P2 C41 108.7(3) . . . . ?
P1 C4 P2 C41 -66.04(19) . . . . ?
Mn1 C4 P2 C41 -122.92(12) . . . . ?
C51 C4 P2 C31 -13.4(3) . . . . ?
P1 C4 P2 C31 171.89(13) . . . . ?
Mn1 C4 P2 C31 115.01(12) . . . . ?
C51 C4 P2 Mn1 -128.4(3) . . . . ?
P1 C4 P2 Mn1 56.88(11) . . . . ?
C42 C41 P2 C4 -47.7(3) . . . . ?
C46 C41 P2 C4 131.9(2) . . . . ?
C42 C41 P2 C31 78.5(3) . . . . ?
C46 C41 P2 C31 -102.0(2) . . . . ?
C42 C41 P2 Mn1 -128.8(2) . . . . ?
C46 C41 P2 Mn1 50.8(3) . . . . ?
C36 C31 P2 C4 156.0(2) . . . . ?
C32 C31 P2 C4 -30.7(3) . . . . ?
C36 C31 P2 C41 26.5(3) . . . . ?
C32 C31 P2 C41 -160.3(2) . . . . ?
C36 C31 P2 Mn1 -129.1(2) . . . . ?
C32 C31 P2 Mn1 44.2(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# 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_complex_anti-3Ph
_database_code_depnum_ccdc_archive 'CCDC 1954918'
loop_
_audit_author_name
_audit_author_address
'Dmitry Valyaev'
;Laboratoire de Chimie de Coordination du CNRS
France
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;

_audit_creation_date             2019-08-02T16:25:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C34 H27 Mn O3 P2'
_chemical_formula_moiety         'C34 H27 Mn O3 P2'
_chemical_formula_weight         600.43

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   12.7697(5)
_cell_length_b                   16.2687(6)
_cell_length_c                   13.7964(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.868(2)
_cell_angle_gamma                90
_cell_volume                     2839.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      2.626
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             1240
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_T_max  0.7465
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Nonius Kappa CCD APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_number            97408
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.653
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             5784
_reflns_number_gt                5436
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_data_collection       'Apex2 v.2 (Bruker, 2012)'
_computing_structure_solution    'SIR2014 (Burla et al., 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5784
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.046

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.12473(10) 0.99062(8) 0.09893(9) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.29339(10) 1.08209(8) 0.10007(11) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.22001(10) 1.00409(8) -0.06192(10) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.33490(9) 0.81501(7) 0.17143(9) 0.0119(2) Uani 1 1 d . . . . .
H4 H 0.290498 0.781001 0.210392 0.014 Uiso 1 1 calc R U . . .
C11 C 0.24628(9) 0.92450(8) 0.31109(9) 0.0126(2) Uani 1 1 d . . . . .
C12 C 0.20836(11) 1.00085(8) 0.33727(10) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.227056 1.049038 0.304736 0.022 Uiso 1 1 calc R U . . .
C13 C 0.14379(11) 1.00724(9) 0.41008(10) 0.0224(3) Uani 1 1 d . . . . .
H13 H 0.119446 1.059571 0.42787 0.027 Uiso 1 1 calc R U . . .
C14 C 0.11486(10) 0.93671(9) 0.45691(10) 0.0211(3) Uani 1 1 d . . . . .
H14 H 0.070036 0.940701 0.506276 0.025 Uiso 1 1 calc R U . . .
C15 C 0.15146(11) 0.86083(9) 0.43149(10) 0.0219(3) Uani 1 1 d . . . . .
H15 H 0.131578 0.812678 0.463389 0.026 Uiso 1 1 calc R U . . .
C16 C 0.21731(10) 0.85468(8) 0.35935(10) 0.0182(3) Uani 1 1 d . . . . .
H16 H 0.242736 0.802328 0.342883 0.022 Uiso 1 1 calc R U . . .
C21 C 0.45641(9) 0.95661(7) 0.27395(9) 0.0119(2) Uani 1 1 d . . . . .
C22 C 0.48872(10) 0.93592(8) 0.37180(9) 0.0151(2) Uani 1 1 d . . . . .
H22 H 0.443829 0.904016 0.406511 0.018 Uiso 1 1 calc R U . . .
C23 C 0.58663(10) 0.96203(8) 0.41839(10) 0.0173(3) Uani 1 1 d . . . . .
H23 H 0.608182 0.94828 0.485055 0.021 Uiso 1 1 calc R U . . .
C24 C 0.65281(10) 1.00803(8) 0.36785(10) 0.0173(3) Uani 1 1 d . . . . .
H24 H 0.719587 1.025691 0.399948 0.021 Uiso 1 1 calc R U . . .
C25 C 0.62172(10) 1.02831(8) 0.27051(10) 0.0164(3) Uani 1 1 d . . . . .
H25 H 0.667384 1.059516 0.235867 0.02 Uiso 1 1 calc R U . . .
C26 C 0.52347(10) 1.00290(7) 0.22355(9) 0.0141(2) Uani 1 1 d . . . . .
H26 H 0.502086 1.017144 0.15701 0.017 Uiso 1 1 calc R U . . .
C31 C 0.12969(9) 0.78531(7) 0.05559(9) 0.0122(2) Uani 1 1 d . . . . .
C32 C 0.12231(10) 0.71245(8) 0.10793(9) 0.0148(2) Uani 1 1 d . . . . .
H32 H 0.184455 0.688214 0.14185 0.018 Uiso 1 1 calc R U . . .
C33 C 0.02502(10) 0.67522(8) 0.11079(9) 0.0172(3) Uani 1 1 d . . . . .
H33 H 0.020858 0.625773 0.146695 0.021 Uiso 1 1 calc R U . . .
C34 C -0.06614(10) 0.70997(8) 0.06138(10) 0.0193(3) Uani 1 1 d . . . . .
H34 H -0.132804 0.684787 0.064053 0.023 Uiso 1 1 calc R U . . .
C35 C -0.05970(10) 0.78159(9) 0.00807(11) 0.0218(3) Uani 1 1 d . . . . .
H35 H -0.121997 0.805085 -0.026498 0.026 Uiso 1 1 calc R U . . .
C36 C 0.03769(10) 0.81922(8) 0.00499(10) 0.0170(3) Uani 1 1 d . . . . .
H36 H 0.04154 0.86825 -0.031752 0.02 Uiso 1 1 calc R U . . .
C41 C 0.31075(9) 0.78332(7) -0.04613(9) 0.0125(2) Uani 1 1 d . . . . .
C42 C 0.39317(10) 0.81868(8) -0.08809(9) 0.0173(3) Uani 1 1 d . . . . .
H42 H 0.418634 0.871572 -0.067375 0.021 Uiso 1 1 calc R U . . .
C43 C 0.43855(11) 0.77712(9) -0.16014(10) 0.0210(3) Uani 1 1 d . . . . .
H43 H 0.49517 0.80161 -0.18778 0.025 Uiso 1 1 calc R U . . .
C44 C 0.40167(11) 0.70037(9) -0.19173(10) 0.0202(3) Uani 1 1 d . . . . .
H44 H 0.432865 0.672123 -0.240824 0.024 Uiso 1 1 calc R U . . .
C45 C 0.31895(12) 0.66499(9) -0.15130(11) 0.0237(3) Uani 1 1 d . . . . .
H45 H 0.293027 0.612505 -0.17318 0.028 Uiso 1 1 calc R U . . .
C46 C 0.27368(11) 0.70584(8) -0.07895(10) 0.0201(3) Uani 1 1 d . . . . .
H46 H 0.217142 0.680993 -0.051536 0.024 Uiso 1 1 calc R U . . .
C51 C 0.44184(10) 0.77476(7) 0.17634(9) 0.0138(2) Uani 1 1 d . . . . .
C52 C 0.45901(11) 0.69945(8) 0.22451(10) 0.0203(3) Uani 1 1 d . . . . .
H52 H 0.402936 0.674162 0.252179 0.024 Uiso 1 1 calc R U . . .
C53 C 0.55731(12) 0.66087(9) 0.23256(11) 0.0268(3) Uani 1 1 d . . . . .
H53 H 0.567583 0.609225 0.264579 0.032 Uiso 1 1 calc R U . . .
C54 C 0.63992(12) 0.69793(9) 0.19383(11) 0.0269(3) Uani 1 1 d . . . . .
H54 H 0.707313 0.672221 0.200154 0.032 Uiso 1 1 calc R U . . .
C55 C 0.62401(11) 0.77275(9) 0.14572(10) 0.0223(3) Uani 1 1 d . . . . .
H55 H 0.680693 0.798213 0.119153 0.027 Uiso 1 1 calc R U . . .
C56 C 0.52560(10) 0.81060(8) 0.13621(9) 0.0166(3) Uani 1 1 d . . . . .
H56 H 0.515154 0.861309 0.102112 0.02 Uiso 1 1 calc R U . . .
P1 P 0.32748(2) 0.92465(2) 0.21160(2) 0.01029(7) Uani 1 1 d . . . . .
P2 P 0.25431(2) 0.83878(2) 0.04951(2) 0.01044(7) Uani 1 1 d . . . . .
Mn1 Mn 0.25677(2) 0.97837(2) 0.06664(2) 0.01119(6) Uani 1 1 d . . . . .
O1 O 0.04232(8) 1.00079(7) 0.12150(8) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.31525(9) 1.14865(6) 0.12338(10) 0.0366(3) Uani 1 1 d . . . . .
O3 O 0.19749(8) 1.02232(7) -0.14235(7) 0.0273(2) Uani 1 1 d . . . . .
H1 H 0.3697(16) 0.9624(13) 0.0464(16) 0.05 Uiso 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.1497(17) . ?
C1 Mn1 1.8129(13) . ?
C2 O2 1.1529(17) . ?
C2 Mn1 1.7944(13) . ?
C3 O3 1.1467(17) . ?
C3 Mn1 1.8202(14) . ?
C4 C51 1.5076(17) . ?
C4 P1 1.8741(12) . ?
C4 P2 1.8878(12) . ?
C4 H4 1 . ?
C11 C16 1.3921(18) . ?
C11 C12 1.3983(18) . ?
C11 P1 1.8300(13) . ?
C12 C13 1.3880(19) . ?
C12 H12 0.95 . ?
C13 C14 1.391(2) . ?
C13 H13 0.95 . ?
C14 C15 1.382(2) . ?
C14 H14 0.95 . ?
C15 C16 1.3917(19) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C26 1.3953(17) . ?
C21 C22 1.3977(18) . ?
C21 P1 1.8257(12) . ?
C22 C23 1.3916(18) . ?
C22 H22 0.95 . ?
C23 C24 1.3862(19) . ?
C23 H23 0.95 . ?
C24 C25 1.3871(19) . ?
C24 H24 0.95 . ?
C25 C26 1.3936(18) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C36 1.3955(17) . ?
C31 C32 1.3979(17) . ?
C31 P2 1.8255(12) . ?
C32 C33 1.3877(18) . ?
C32 H32 0.95 . ?
C33 C34 1.3864(19) . ?
C33 H33 0.95 . ?
C34 C35 1.386(2) . ?
C34 H34 0.95 . ?
C35 C36 1.3919(18) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42 1.3931(17) . ?
C41 C46 1.3998(18) . ?
C41 P2 1.8262(13) . ?
C42 C43 1.3923(19) . ?
C42 H42 0.95 . ?
C43 C44 1.384(2) . ?
C43 H43 0.95 . ?
C44 C45 1.3855(19) . ?
C44 H44 0.95 . ?
C45 C46 1.3892(19) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C52 1.3968(18) . ?
C51 C56 1.3974(18) . ?
C52 C53 1.394(2) . ?
C52 H52 0.95 . ?
C53 C54 1.384(2) . ?
C53 H53 0.95 . ?
C54 C55 1.388(2) . ?
C54 H54 0.95 . ?
C55 C56 1.3894(18) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
P1 Mn1 2.2549(4) . ?
P1 P2 2.6932(4) . ?
P2 Mn1 2.2830(3) . ?
Mn1 H1 1.53(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 177.50(12) . . ?
O2 C2 Mn1 178.25(14) . . ?
O3 C3 Mn1 178.27(12) . . ?
C51 C4 P1 118.83(8) . . ?
C51 C4 P2 120.60(8) . . ?
P1 C4 P2 91.44(5) . . ?
C51 C4 H4 108.2 . . ?
P1 C4 H4 108.2 . . ?
P2 C4 H4 108.2 . . ?
C16 C11 C12 118.50(12) . . ?
C16 C11 P1 125.08(10) . . ?
C12 C11 P1 116.38(9) . . ?
C13 C12 C11 120.97(13) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.74(13) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.89(13) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.28(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.62(12) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 119.41(11) . . ?
C26 C21 P1 119.63(9) . . ?
C22 C21 P1 120.95(9) . . ?
C23 C22 C21 120.02(12) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C24 C23 C22 120.23(12) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.13(12) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.97(12) . . ?
C24 C25 H25 120 . . ?
C26 C25 H25 120 . . ?
C25 C26 C21 120.22(12) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C36 C31 C32 118.81(11) . . ?
C36 C31 P2 117.92(9) . . ?
C32 C31 P2 123.27(9) . . ?
C33 C32 C31 120.58(12) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.18(12) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.79(12) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.26(12) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.36(12) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 118.60(12) . . ?
C42 C41 P2 119.45(9) . . ?
C46 C41 P2 121.95(10) . . ?
C43 C42 C41 120.54(12) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C44 C43 C42 120.41(12) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.56(12) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.38(13) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.51(12) . . ?
C45 C46 H46 119.7 . . ?
C41 C46 H46 119.7 . . ?
C52 C51 C56 118.41(12) . . ?
C52 C51 C4 118.99(12) . . ?
C56 C51 C4 122.59(11) . . ?
C53 C52 C51 120.91(13) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 119.91(13) . . ?
C54 C53 H53 120 . . ?
C52 C53 H53 120 . . ?
C53 C54 C55 119.81(13) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.34(14) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.60(12) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C21 P1 C11 102.36(6) . . ?
C21 P1 C4 109.37(5) . . ?
C11 P1 C4 106.10(6) . . ?
C21 P1 Mn1 122.23(4) . . ?
C11 P1 Mn1 117.81(4) . . ?
C4 P1 Mn1 97.87(4) . . ?
C21 P1 P2 136.63(4) . . ?
C11 P1 P2 117.02(4) . . ?
C4 P1 P2 44.48(4) . . ?
Mn1 P1 P2 54.077(10) . . ?
C31 P2 C41 103.33(5) . . ?
C31 P2 C4 103.52(5) . . ?
C41 P2 C4 108.76(5) . . ?
C31 P2 Mn1 117.97(4) . . ?
C41 P2 Mn1 124.40(4) . . ?
C4 P2 Mn1 96.51(4) . . ?
C31 P2 P1 114.49(4) . . ?
C41 P2 P1 136.87(4) . . ?
C4 P2 P1 44.08(4) . . ?
Mn1 P2 P1 53.115(10) . . ?
C2 Mn1 C1 92.97(6) . . ?
C2 Mn1 C3 93.30(6) . . ?
C1 Mn1 C3 95.15(6) . . ?
C2 Mn1 P1 94.47(4) . . ?
C1 Mn1 P1 95.60(4) . . ?
C3 Mn1 P1 166.38(4) . . ?
C2 Mn1 P2 164.04(4) . . ?
C1 Mn1 P2 97.74(4) . . ?
C3 Mn1 P2 97.46(4) . . ?
P1 Mn1 P2 72.808(12) . . ?
C2 Mn1 H1 89.3(8) . . ?
C1 Mn1 H1 175.0(8) . . ?
C3 Mn1 H1 89.1(8) . . ?
P1 Mn1 H1 79.8(8) . . ?
P2 Mn1 H1 79.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 C12 C13 0.4(2) . . . . ?
P1 C11 C12 C13 178.31(11) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C11 -0.7(2) . . . . ?
C12 C11 C16 C15 0.46(19) . . . . ?
P1 C11 C16 C15 -177.27(10) . . . . ?
C26 C21 C22 C23 0.54(18) . . . . ?
P1 C21 C22 C23 -178.97(9) . . . . ?
C21 C22 C23 C24 -0.52(19) . . . . ?
C22 C23 C24 C25 0.03(19) . . . . ?
C23 C24 C25 C26 0.44(19) . . . . ?
C24 C25 C26 C21 -0.41(18) . . . . ?
C22 C21 C26 C25 -0.08(18) . . . . ?
P1 C21 C26 C25 179.44(9) . . . . ?
C36 C31 C32 C33 -1.01(18) . . . . ?
P2 C31 C32 C33 179.18(10) . . . . ?
C31 C32 C33 C34 0.14(19) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C34 C35 C36 C31 -0.1(2) . . . . ?
C32 C31 C36 C35 0.98(19) . . . . ?
P2 C31 C36 C35 -179.20(10) . . . . ?
C46 C41 C42 C43 -0.91(19) . . . . ?
P2 C41 C42 C43 179.08(10) . . . . ?
C41 C42 C43 C44 0.6(2) . . . . ?
C42 C43 C44 C45 0.1(2) . . . . ?
C43 C44 C45 C46 -0.5(2) . . . . ?
C44 C45 C46 C41 0.2(2) . . . . ?
C42 C41 C46 C45 0.5(2) . . . . ?
P2 C41 C46 C45 -179.48(11) . . . . ?
P1 C4 C51 C52 127.96(11) . . . . ?
P2 C4 C51 C52 -121.01(11) . . . . ?
P1 C4 C51 C56 -50.72(15) . . . . ?
P2 C4 C51 C56 60.31(15) . . . . ?
C56 C51 C52 C53 0.06(19) . . . . ?
C4 C51 C52 C53 -178.67(12) . . . . ?
C51 C52 C53 C54 1.0(2) . . . . ?
C52 C53 C54 C55 -1.0(2) . . . . ?
C53 C54 C55 C56 0.0(2) . . . . ?
C54 C55 C56 C51 1.1(2) . . . . ?
C52 C51 C56 C55 -1.15(18) . . . . ?
C4 C51 C56 C55 177.54(12) . . . . ?
C26 C21 P1 C11 -147.74(10) . . . . ?
C22 C21 P1 C11 31.77(11) . . . . ?
C26 C21 P1 C4 100.05(10) . . . . ?
C22 C21 P1 C4 -80.44(11) . . . . ?
C26 C21 P1 Mn1 -13.10(12) . . . . ?
C22 C21 P1 Mn1 166.41(8) . . . . ?
C26 C21 P1 P2 56.86(12) . . . . ?
C22 C21 P1 P2 -123.63(9) . . . . ?
C16 C11 P1 C21 -101.96(11) . . . . ?
C12 C11 P1 C21 80.27(10) . . . . ?
C16 C11 P1 C4 12.66(12) . . . . ?
C12 C11 P1 C4 -165.11(10) . . . . ?
C16 C11 P1 Mn1 120.92(10) . . . . ?
C12 C11 P1 Mn1 -56.85(11) . . . . ?
C16 C11 P1 P2 59.32(12) . . . . ?
C12 C11 P1 P2 -118.45(9) . . . . ?
C51 C4 P1 C21 -11.37(11) . . . . ?
P2 C4 P1 C21 -137.88(5) . . . . ?
C51 C4 P1 C11 -121.10(9) . . . . ?
P2 C4 P1 C11 112.39(5) . . . . ?
C51 C4 P1 Mn1 116.89(9) . . . . ?
P2 C4 P1 Mn1 -9.62(4) . . . . ?
C51 C4 P1 P2 126.51(11) . . . . ?
C36 C31 P2 C41 -97.65(10) . . . . ?
C32 C31 P2 C41 82.16(11) . . . . ?
C36 C31 P2 C4 148.96(10) . . . . ?
C32 C31 P2 C4 -31.22(12) . . . . ?
C36 C31 P2 Mn1 43.91(11) . . . . ?
C32 C31 P2 Mn1 -136.28(9) . . . . ?
C36 C31 P2 P1 103.58(10) . . . . ?
C32 C31 P2 P1 -76.61(11) . . . . ?
C42 C41 P2 C31 164.23(10) . . . . ?
C46 C41 P2 C31 -15.78(12) . . . . ?
C42 C41 P2 C4 -86.24(11) . . . . ?
C46 C41 P2 C4 93.75(11) . . . . ?
C42 C41 P2 Mn1 25.96(12) . . . . ?
C46 C41 P2 Mn1 -154.05(9) . . . . ?
C42 C41 P2 P1 -44.59(13) . . . . ?
C46 C41 P2 P1 135.40(9) . . . . ?
C51 C4 P2 C31 123.50(10) . . . . ?
P1 C4 P2 C31 -111.38(5) . . . . ?
C51 C4 P2 C41 14.10(11) . . . . ?
P1 C4 P2 C41 139.22(5) . . . . ?
C51 C4 P2 Mn1 -115.64(9) . . . . ?
P1 C4 P2 Mn1 9.48(4) . . . . ?
C51 C4 P2 P1 -125.12(11) . . . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive
