# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Me-dppmO2
_database_code_depnum_ccdc_archive 'CCDC 2328045'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2022-12-06T21:29:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '	C26 H24 O2 P2'
_chemical_formula_sum            'C26 H24 O2 P2'
_chemical_formula_weight         430.39

#----------------------------------------------------------------------------#
#                   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                   11.443(2)
_cell_length_b                   11.3282(13)
_cell_length_c                   17.464(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.219(4)
_cell_angle_gamma                90
_cell_volume                     2212.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21459
_cell_measurement_theta_min      2.379
_cell_measurement_theta_max      26.372
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_number            21459
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.379
_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             4514
_reflns_number_gt                3806
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0415P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4514
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.41
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   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'
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'
H H 0 0 '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
P1 P 0.80470(4) 0.24032(4) 0.24570(3) 0.00986(13) Uani 1 1 d . . . . .
P2 P 0.56778(4) 0.26091(4) 0.29553(3) 0.01091(13) Uani 1 1 d . . . . .
O1 O 0.78901(12) 0.11027(12) 0.25238(8) 0.0143(3) Uani 1 1 d . . . . .
O2 O 0.52175(12) 0.14139(12) 0.27001(9) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.92282(18) 0.42280(18) 0.34213(12) 0.0137(4) Uani 1 1 d . . . . .
H8 H 0.872953 0.476292 0.310471 0.016 Uiso 1 1 calc R U . . .
C1 C 0.66477(17) 0.32383(17) 0.23481(11) 0.0107(4) Uani 1 1 d . . . . .
H1 H 0.684408 0.405094 0.252102 0.013 Uiso 1 1 calc R U . . .
C9 C 0.86426(17) 0.27519(17) 0.16033(11) 0.0120(4) Uani 1 1 d . . . . .
C3 C 0.90914(17) 0.30092(18) 0.32814(11) 0.0117(4) Uani 1 1 d . . . . .
C21 C 0.44642(17) 0.36505(17) 0.28978(11) 0.0119(4) Uani 1 1 d . . . . .
C14 C 0.84694(18) 0.19136(18) 0.10032(12) 0.0153(4) Uani 1 1 d . . . . .
H14 H 0.806101 0.121848 0.105562 0.018 Uiso 1 1 calc R U . . .
C15 C 0.65016(18) 0.26429(18) 0.39621(12) 0.0148(4) Uani 1 1 d . . . . .
C4 C 0.98492(18) 0.22127(19) 0.37584(12) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.976688 0.140595 0.36637 0.019 Uiso 1 1 calc R U . . .
C10 C 0.9262(2) 0.37860(18) 0.15233(13) 0.0184(5) Uani 1 1 d . . . . .
H10 H 0.938299 0.434935 0.191957 0.022 Uiso 1 1 calc R U . . .
C22 C 0.33618(18) 0.31742(18) 0.29721(12) 0.0154(4) Uani 1 1 d . . . . .
H22 H 0.329393 0.236896 0.305672 0.018 Uiso 1 1 calc R U . . .
C26 C 0.45545(19) 0.48587(18) 0.27824(13) 0.0168(4) Uani 1 1 d . . . . .
H26 H 0.528208 0.518423 0.273532 0.02 Uiso 1 1 calc R U . . .
C5 C 1.07285(19) 0.2632(2) 0.43762(13) 0.0200(5) Uani 1 1 d . . . . .
H5 H 1.123043 0.210422 0.469707 0.024 Uiso 1 1 calc R U . . .
C2 C 0.59567(19) 0.3271(2) 0.14864(12) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.645879 0.35997 0.116446 0.027 Uiso 1 1 calc R U . . .
H2B H 0.572766 0.248393 0.131353 0.027 Uiso 1 1 calc R U . . .
H2C H 0.525423 0.375018 0.144592 0.027 Uiso 1 1 calc R U . . .
C24 C 0.24684(19) 0.5102(2) 0.27971(13) 0.0198(5) Uani 1 1 d . . . . .
H24 H 0.180086 0.558571 0.275503 0.024 Uiso 1 1 calc R U . . .
C7 C 1.01143(18) 0.46248(19) 0.40361(12) 0.0173(4) Uani 1 1 d . . . . .
H7 H 1.021219 0.543074 0.412949 0.021 Uiso 1 1 calc R U . . .
C6 C 1.08542(19) 0.3833(2) 0.45118(12) 0.0195(5) Uani 1 1 d . . . . .
H6 H 1.14399 0.411038 0.492558 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6500(2) 0.3624(2) 0.44420(12) 0.0193(5) Uani 1 1 d . . . . .
H16 H 0.609799 0.430595 0.423846 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8902(2) 0.2110(2) 0.03300(13) 0.0202(5) Uani 1 1 d . . . . .
H13 H 0.87809 0.154999 -0.006838 0.024 Uiso 1 1 calc R U . . .
C23 C 0.23749(19) 0.39005(19) 0.29198(12) 0.0181(5) Uani 1 1 d . . . . .
H23 H 0.164535 0.358011 0.29673 0.022 Uiso 1 1 calc R U . . .
C25 C 0.35600(19) 0.55818(19) 0.27372(14) 0.0211(5) Uani 1 1 d . . . . .
H25 H 0.362763 0.639066 0.266645 0.025 Uiso 1 1 calc R U . . .
C20 C 0.71162(19) 0.1624(2) 0.42730(13) 0.0205(5) Uani 1 1 d . . . . .
H20 H 0.712937 0.096689 0.395616 0.025 Uiso 1 1 calc R U . . .
C12 C 0.9513(2) 0.3139(2) 0.02529(13) 0.0228(5) Uani 1 1 d . . . . .
H12 H 0.980029 0.327358 -0.019922 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9699(2) 0.3974(2) 0.08480(14) 0.0249(5) Uani 1 1 d . . . . .
H11 H 1.01183 0.466249 0.079519 0.03 Uiso 1 1 calc R U . . .
C19 C 0.7705(2) 0.1595(2) 0.50531(14) 0.0292(6) Uani 1 1 d . . . . .
H19 H 0.810856 0.091507 0.525892 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7695(2) 0.2578(2) 0.55290(14) 0.0299(6) Uani 1 1 d . . . . .
H18 H 0.809077 0.255546 0.605208 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7094(2) 0.3593(2) 0.52209(14) 0.0256(5) Uani 1 1 d . . . . .
H17 H 0.708893 0.425289 0.553743 0.031 Uiso 1 1 calc R 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
P1 O1 1.4917(14) . ?
P1 C3 1.801(2) . ?
P1 C9 1.809(2) . ?
P1 C1 1.8347(19) . ?
P2 O2 1.4867(15) . ?
P2 C21 1.809(2) . ?
P2 C15 1.811(2) . ?
P2 C1 1.834(2) . ?
C8 C7 1.387(3) . ?
C8 C3 1.405(3) . ?
C1 C2 1.545(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.397(3) . ?
C3 C4 1.398(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.403(3) . ?
C14 C13 1.387(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.400(3) . ?
C4 C5 1.394(3) . ?
C10 C11 1.392(3) . ?
C22 C23 1.385(3) . ?
C26 C25 1.391(3) . ?
C5 C6 1.384(3) . ?
C24 C23 1.386(3) . ?
C24 C25 1.386(3) . ?
C7 C6 1.383(3) . ?
C16 C17 1.386(3) . ?
C13 C12 1.381(3) . ?
C20 C19 1.387(3) . ?
C12 C11 1.388(3) . ?
C19 C18 1.391(4) . ?
C18 C17 1.389(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
O1 P1 C3 112.61(9) . . ?
O1 P1 C9 110.65(9) . . ?
C3 P1 C9 105.87(9) . . ?
O1 P1 C1 113.61(8) . . ?
C3 P1 C1 107.65(9) . . ?
C9 P1 C1 105.94(9) . . ?
O2 P2 C21 110.99(9) . . ?
O2 P2 C15 112.89(9) . . ?
C21 P2 C15 106.02(9) . . ?
O2 P2 C1 113.58(9) . . ?
C21 P2 C1 105.42(9) . . ?
C15 P2 C1 107.39(9) . . ?
C7 C8 C3 119.31(19) . . ?
C2 C1 P2 108.96(14) . . ?
C2 C1 P1 111.65(13) . . ?
P2 C1 P1 111.18(10) . . ?
C10 C9 C14 119.43(19) . . ?
C10 C9 P1 123.73(16) . . ?
C14 C9 P1 116.83(15) . . ?
C4 C3 C8 119.90(19) . . ?
C4 C3 P1 116.95(15) . . ?
C8 C3 P1 122.97(15) . . ?
C26 C21 C22 119.20(18) . . ?
C26 C21 P2 124.77(16) . . ?
C22 C21 P2 116.03(15) . . ?
C13 C14 C9 120.5(2) . . ?
C16 C15 C20 119.3(2) . . ?
C16 C15 P2 122.31(16) . . ?
C20 C15 P2 118.35(17) . . ?
C5 C4 C3 119.8(2) . . ?
C9 C10 C11 119.8(2) . . ?
C23 C22 C21 120.14(19) . . ?
C21 C26 C25 120.19(19) . . ?
C6 C5 C4 120.0(2) . . ?
C23 C24 C25 119.8(2) . . ?
C6 C7 C8 120.6(2) . . ?
C7 C6 C5 120.4(2) . . ?
C17 C16 C15 120.5(2) . . ?
C12 C13 C14 119.8(2) . . ?
C22 C23 C24 120.4(2) . . ?
C24 C25 C26 120.3(2) . . ?
C19 C20 C15 120.1(2) . . ?
C13 C12 C11 120.2(2) . . ?
C12 C11 C10 120.3(2) . . ?
C20 C19 C18 120.3(2) . . ?
C17 C18 C19 119.8(2) . . ?
C16 C17 C18 120.0(2) . . ?

####################################################################### 
# 
# 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_compound_1_100K
_database_code_depnum_ccdc_archive 'CCDC 2328046'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2022-12-05T14:53:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Mn O6 P6, Cl4 Mn, H2 O'
_chemical_formula_sum            'C78 H74 Cl4 Mn2 O7 P6'
_chemical_formula_weight         1560.87
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   11.2956(8)
_cell_length_b                   26.7171(18)
_cell_length_c                   25.3047(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.865(2)
_cell_angle_gamma                90
_cell_volume                     7499.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39762
_cell_measurement_theta_min      2.346
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_number            39762
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_coverage         0.989
_reflns_number_total             13197
_reflns_number_gt                12881
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+29.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13197
_refine_ls_number_parameters     880
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5949 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(5)
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'

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 0.54498(7) 0.35635(3) 0.47336(3) 0.00905(18) Uani 1 1 d . . . . .
Mn2 Mn 0.26438(8) 0.61473(3) 0.26146(4) 0.0152(2) Uani 1 1 d . . . . .
Cl1 Cl 0.32952(14) 0.69106(6) 0.22881(6) 0.0201(3) Uani 1 1 d . . . . .
P3 P 0.47504(13) 0.28576(6) 0.35500(6) 0.0106(3) Uani 1 1 d . . . . .
P1 P 0.35253(13) 0.30578(6) 0.55134(6) 0.0112(3) Uani 1 1 d . . . . .
P6 P 0.35466(13) 0.45518(6) 0.42845(6) 0.0120(3) Uani 1 1 d . . . . .
P2 P 0.59648(13) 0.33514(6) 0.60791(6) 0.0123(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43955(14) 0.58183(6) 0.31681(7) 0.0237(3) Uani 1 1 d . . . . .
P5 P 0.62100(12) 0.47669(6) 0.45995(6) 0.0105(3) Uani 1 1 d . . . . .
Cl4 Cl 0.12443(14) 0.62812(6) 0.31890(6) 0.0221(3) Uani 1 1 d . . . . .
P4 P 0.72439(13) 0.27846(5) 0.41764(6) 0.0109(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18378(14) 0.56367(6) 0.18742(6) 0.0227(3) Uani 1 1 d D . . . .
O3 O 0.4780(3) 0.33167(15) 0.38931(15) 0.0117(8) Uani 1 1 d . . . . .
O2 O 0.6287(4) 0.35552(16) 0.55742(16) 0.0150(9) Uani 1 1 d . . . . .
O1 O 0.4126(4) 0.30739(14) 0.50310(15) 0.0121(8) Uani 1 1 d . . . . .
O5 O 0.6548(3) 0.42199(15) 0.46430(15) 0.0122(8) Uani 1 1 d . . . . .
O4 O 0.6971(4) 0.31092(15) 0.46230(16) 0.0125(8) Uani 1 1 d . . . . .
O6 O 0.3930(3) 0.40918(15) 0.46085(16) 0.0132(9) Uani 1 1 d . . . . .
C28 C 0.5504(5) 0.2100(2) 0.4294(3) 0.0179(13) Uani 1 1 d . . . . .
H28A H 0.4812 0.1908 0.4132 0.027 Uiso 1 1 calc R U . . .
H28B H 0.614 0.1877 0.4452 0.027 Uiso 1 1 calc R U . . .
H28C H 0.5294 0.2312 0.4567 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2956(5) 0.2273(2) 0.6172(2) 0.0179(13) Uani 1 1 d . . . . .
H10 H 0.2759 0.2518 0.6401 0.021 Uiso 1 1 calc R U . . .
C46 C 0.8116(5) 0.2900(2) 0.3227(3) 0.0183(13) Uani 1 1 d . . . . .
H46 H 0.8201 0.2554 0.323 0.022 Uiso 1 1 calc R U . . .
C21 C 0.6326(5) 0.2696(2) 0.6163(2) 0.0155(13) Uani 1 1 d . . . . .
C27 C 0.5930(5) 0.2423(2) 0.3860(2) 0.0125(12) Uani 1 1 d . . . . .
H27 H 0.6151 0.2206 0.3582 0.015 Uiso 1 1 calc R U . . .
C9 C 0.3381(5) 0.2412(2) 0.5711(2) 0.0142(12) Uani 1 1 d . . . . .
C4 C 0.1503(5) 0.3433(2) 0.4853(2) 0.0151(12) Uani 1 1 d . . . . .
H4 H 0.1919 0.3365 0.4577 0.018 Uiso 1 1 calc R U . . .
C54 C 0.5121(5) 0.4620(2) 0.3566(2) 0.0168(13) Uani 1 1 d . . . . .
H54A H 0.4428 0.4658 0.3284 0.025 Uiso 1 1 calc R U . . .
H54B H 0.5798 0.4786 0.3465 0.025 Uiso 1 1 calc R U . . .
H54C H 0.5301 0.4271 0.3623 0.025 Uiso 1 1 calc R U . . .
C55 C 0.6056(5) 0.5015(2) 0.5241(2) 0.0156(13) Uani 1 1 d . . . . .
C42 C 0.7618(5) 0.3655(2) 0.3653(3) 0.0170(13) Uani 1 1 d . . . . .
H42 H 0.7368 0.3815 0.3939 0.02 Uiso 1 1 calc R U . . .
C68 C 0.2627(6) 0.5489(2) 0.4502(3) 0.0228(15) Uani 1 1 d . . . . .
H68 H 0.2915 0.5613 0.4207 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4939(5) 0.2987(2) 0.2874(2) 0.0168(13) Uani 1 1 d . . . . .
C53 C 0.4858(5) 0.4855(2) 0.4092(2) 0.0109(12) Uani 1 1 d . . . . .
H53 H 0.4699 0.5214 0.4038 0.013 Uiso 1 1 calc R U . . .
C2 C 0.4062(6) 0.3991(2) 0.5999(3) 0.0198(13) Uani 1 1 d . . . . .
H2A H 0.322 0.4043 0.5994 0.03 Uiso 1 1 calc R U . . .
H2B H 0.4529 0.4175 0.6291 0.03 Uiso 1 1 calc R U . . .
H2C H 0.4257 0.4104 0.5665 0.03 Uiso 1 1 calc R U . . .
C56 C 0.6666(6) 0.4782(2) 0.5699(3) 0.0204(14) Uani 1 1 d . . . . .
H56 H 0.713 0.45 0.5665 0.025 Uiso 1 1 calc R U . . .
C1 C 0.4357(5) 0.3424(2) 0.6073(2) 0.0119(12) Uani 1 1 d . . . . .
H1 H 0.4165 0.3306 0.6414 0.014 Uiso 1 1 calc R U . . .
C11 C 0.2826(6) 0.1776(3) 0.6289(2) 0.0212(14) Uani 1 1 d . . . . .
H11 H 0.254 0.1688 0.6598 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3310(5) 0.2547(2) 0.3483(2) 0.0126(12) Uani 1 1 d . . . . .
C74 C 0.2271(5) 0.3918(2) 0.3535(2) 0.0182(13) Uani 1 1 d . . . . .
H74 H 0.261 0.3667 0.3771 0.022 Uiso 1 1 calc R U . . .
C45 C 0.8378(6) 0.3176(3) 0.2801(3) 0.0219(14) Uani 1 1 d . . . . .
H45 H 0.8632 0.3016 0.2516 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5295(6) 0.2622(2) 0.2543(2) 0.0197(14) Uani 1 1 d . . . . .
H30 H 0.5516 0.2306 0.2681 0.024 Uiso 1 1 calc R U . . .
C47 C 0.8401(5) 0.2338(2) 0.4445(2) 0.0140(12) Uani 1 1 d . . . . .
C73 C 0.2514(5) 0.4415(2) 0.3668(2) 0.0159(13) Uani 1 1 d . . . . .
C72 C 0.2313(6) 0.4803(2) 0.5079(3) 0.0217(14) Uani 1 1 d . . . . .
H72 H 0.2402 0.4466 0.5169 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4656(5) 0.3468(2) 0.2671(2) 0.0172(13) Uani 1 1 d . . . . .
H34 H 0.4447 0.3718 0.2892 0.021 Uiso 1 1 calc R U . . .
C38 C 0.1038(6) 0.2132(3) 0.3419(3) 0.0241(15) Uani 1 1 d . . . . .
H38 H 0.0278 0.199 0.3398 0.029 Uiso 1 1 calc R U . . .
C67 C 0.2789(5) 0.4992(2) 0.4645(3) 0.0175(13) Uani 1 1 d . . . . .
C14 C 0.3658(5) 0.2044(2) 0.5374(2) 0.0182(13) Uani 1 1 d . . . . .
H14 H 0.393 0.2134 0.5062 0.022 Uiso 1 1 calc R U . . .
C41 C 0.7726(5) 0.3139(2) 0.3649(2) 0.0139(12) Uani 1 1 d . . . . .
C3 C 0.2022(5) 0.3328(2) 0.5381(2) 0.0145(12) Uani 1 1 d . . . . .
C65 C 0.9311(6) 0.5173(3) 0.4125(3) 0.0290(16) Uani 1 1 d . . . . .
H65 H 1.0031 0.5019 0.4092 0.035 Uiso 1 1 calc R U . . .
C66 C 0.8434(6) 0.4905(2) 0.4317(3) 0.0205(14) Uani 1 1 d . . . . .
H66 H 0.8571 0.4573 0.4418 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6773(5) 0.3671(2) 0.6660(2) 0.0153(13) Uani 1 1 d . . . . .
C44 C 0.8261(6) 0.3692(3) 0.2803(3) 0.0223(14) Uani 1 1 d . . . . .
H44 H 0.8434 0.388 0.2518 0.027 Uiso 1 1 calc R U . . .
C61 C 0.7345(5) 0.5133(2) 0.4359(2) 0.0133(12) Uani 1 1 d . . . . .
C23 C 0.7169(6) 0.1953(3) 0.5846(3) 0.0267(15) Uani 1 1 d . . . . .
H23 H 0.753 0.1793 0.5591 0.032 Uiso 1 1 calc R U . . .
C6 C -0.0256(6) 0.3747(2) 0.5150(3) 0.0226(15) Uani 1 1 d . . . . .
H6 H -0.1026 0.3884 0.5074 0.027 Uiso 1 1 calc R U . . .
C70 C 0.1584(7) 0.5618(3) 0.5234(3) 0.0346(18) Uani 1 1 d . . . . .
H70 H 0.1191 0.5832 0.5434 0.042 Uiso 1 1 calc R U . . .
C48 C 0.8605(5) 0.1901(2) 0.4174(2) 0.0154(13) Uani 1 1 d . . . . .
H48 H 0.8116 0.1821 0.3847 0.018 Uiso 1 1 calc R U . . .
C43 C 0.7884(6) 0.3930(3) 0.3231(3) 0.0225(14) Uani 1 1 d . . . . .
H43 H 0.7812 0.4276 0.3232 0.027 Uiso 1 1 calc R U . . .
C49 C 0.9541(5) 0.1591(2) 0.4398(3) 0.0196(13) Uani 1 1 d . . . . .
H49 H 0.9688 0.1301 0.4217 0.024 Uiso 1 1 calc R U . . .
C52 C 0.9123(5) 0.2455(2) 0.4938(2) 0.0159(13) Uani 1 1 d . . . . .
H52 H 0.8986 0.2747 0.5118 0.019 Uiso 1 1 calc R U . . .
C64 C 0.9115(6) 0.5671(3) 0.3982(3) 0.0236(15) Uani 1 1 d . . . . .
H64 H 0.9712 0.5853 0.386 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6879(5) 0.2462(2) 0.5790(3) 0.0201(14) Uani 1 1 d . . . . .
H22 H 0.706 0.2642 0.5501 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6271(6) 0.3875(3) 0.7077(3) 0.0232(14) Uani 1 1 d . . . . .
H16 H 0.5449 0.3846 0.7072 0.028 Uiso 1 1 calc R U . . .
C37 C 0.1565(6) 0.2383(2) 0.3876(3) 0.0214(14) Uani 1 1 d . . . . .
H37 H 0.116 0.2414 0.4162 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6062(6) 0.2431(3) 0.6603(3) 0.0284(16) Uani 1 1 d . . . . .
H26 H 0.5704 0.2593 0.6858 0.034 Uiso 1 1 calc R U . . .
C69 C 0.2026(7) 0.5808(3) 0.4805(4) 0.0364(19) Uani 1 1 d . . . . .
H69 H 0.1927 0.6145 0.4715 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3538(6) 0.1539(2) 0.5492(3) 0.0231(14) Uani 1 1 d . . . . .
H13 H 0.3739 0.1294 0.5263 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2706(5) 0.2590(2) 0.3911(2) 0.0166(13) Uani 1 1 d . . . . .
H36 H 0.3065 0.2758 0.4222 0.02 Uiso 1 1 calc R U . . .
C40 C 0.2765(6) 0.2296(3) 0.3026(3) 0.0268(16) Uani 1 1 d . . . . .
H40 H 0.3159 0.2264 0.2736 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1413(6) 0.3438(2) 0.5790(3) 0.0212(14) Uani 1 1 d . . . . .
H8 H 0.1769 0.3368 0.6144 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0290(6) 0.3649(3) 0.5678(3) 0.0252(15) Uani 1 1 d . . . . .
H7 H -0.0109 0.3726 0.5958 0.03 Uiso 1 1 calc R U . . .
C60 C 0.5379(6) 0.5443(2) 0.5295(3) 0.0194(13) Uani 1 1 d . . . . .
H60 H 0.4975 0.5609 0.4991 0.023 Uiso 1 1 calc R U . . .
C50 C 1.0265(5) 0.1704(2) 0.4889(3) 0.0224(15) Uani 1 1 d . . . . .
H50 H 1.0895 0.1492 0.5034 0.027 Uiso 1 1 calc R U . . .
C57 C 0.6602(7) 0.4957(3) 0.6203(3) 0.0302(17) Uani 1 1 d . . . . .
H57 H 0.7009 0.4793 0.6507 0.036 Uiso 1 1 calc R U . . .
C20 C 0.8011(6) 0.3714(3) 0.6682(3) 0.0288(16) Uani 1 1 d . . . . .
H20 H 0.8354 0.3572 0.6411 0.035 Uiso 1 1 calc R U . . .
C31 C 0.5322(6) 0.2729(3) 0.2014(3) 0.0268(16) Uani 1 1 d . . . . .
H31 H 0.5537 0.2481 0.1791 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0350(6) 0.3639(2) 0.4737(3) 0.0218(14) Uani 1 1 d . . . . .
H5 H -0.0011 0.3705 0.4383 0.026 Uiso 1 1 calc R U . . .
C58 C 0.5920(7) 0.5384(3) 0.6254(3) 0.0309(17) Uani 1 1 d . . . . .
H58 H 0.588 0.5507 0.6593 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5030(6) 0.3204(3) 0.1810(3) 0.0277(16) Uani 1 1 d . . . . .
H32 H 0.5062 0.3276 0.1454 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7010(7) 0.4120(3) 0.7495(3) 0.0293(16) Uani 1 1 d . . . . .
H17 H 0.6682 0.4249 0.7778 0.035 Uiso 1 1 calc R U . . .
C62 C 0.7156(6) 0.5630(2) 0.4214(3) 0.0213(14) Uani 1 1 d . . . . .
H62 H 0.6438 0.5786 0.4248 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6915(6) 0.1689(3) 0.6283(3) 0.0291(17) Uani 1 1 d . . . . .
H24 H 0.7128 0.1354 0.6329 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4689(6) 0.3569(3) 0.2139(3) 0.0239(15) Uani 1 1 d . . . . .
H33 H 0.4481 0.3886 0.2 0.029 Uiso 1 1 calc R U . . .
C71 C 0.1707(6) 0.5121(3) 0.5376(3) 0.0324(17) Uani 1 1 d . . . . .
H71 H 0.1391 0.5 0.5665 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3118(6) 0.1403(3) 0.5951(3) 0.0239(15) Uani 1 1 d . . . . .
H12 H 0.3032 0.1067 0.6033 0.029 Uiso 1 1 calc R U . . .
C51 C 1.0050(6) 0.2134(2) 0.5161(3) 0.0217(14) Uani 1 1 d . . . . .
H51 H 1.0526 0.2207 0.5494 0.026 Uiso 1 1 calc R U . . .
C75 C 0.1521(6) 0.3793(3) 0.3053(3) 0.0266(15) Uani 1 1 d . . . . .
H75 H 0.1346 0.3459 0.2968 0.032 Uiso 1 1 calc R U . . .
C76 C 0.1033(6) 0.4171(3) 0.2698(3) 0.0279(16) Uani 1 1 d . . . . .
H76 H 0.0549 0.409 0.237 0.034 Uiso 1 1 calc R U . . .
C78 C 0.1994(6) 0.4790(3) 0.3321(3) 0.0263(15) Uani 1 1 d . . . . .
H78 H 0.2132 0.5125 0.3415 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8731(7) 0.3962(3) 0.7096(3) 0.039(2) Uani 1 1 d . . . . .
H19 H 0.9556 0.3987 0.7106 0.047 Uiso 1 1 calc R U . . .
C63 C 0.8035(6) 0.5898(3) 0.4020(3) 0.0254(15) Uani 1 1 d . . . . .
H63 H 0.7897 0.6229 0.3915 0.03 Uiso 1 1 calc R U . . .
C18 C 0.8218(7) 0.4177(3) 0.7500(3) 0.038(2) Uani 1 1 d . . . . .
H18 H 0.8695 0.4358 0.7773 0.046 Uiso 1 1 calc R U . . .
C59 C 0.5311(6) 0.5618(3) 0.5806(3) 0.0287(16) Uani 1 1 d . . . . .
H59 H 0.4846 0.5899 0.5842 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1621(6) 0.2089(3) 0.2998(3) 0.0292(16) Uani 1 1 d . . . . .
H39 H 0.1255 0.192 0.2688 0.035 Uiso 1 1 calc R U . . .
C77 C 0.1268(6) 0.4665(3) 0.2833(3) 0.0322(18) Uani 1 1 d . . . . .
H77 H 0.0939 0.4917 0.2597 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6335(7) 0.1932(3) 0.6655(3) 0.0339(18) Uani 1 1 d . . . . .
H25 H 0.6134 0.1752 0.694 0.041 Uiso 1 1 calc R U . . .
O1S O 0.4251(7) 0.4915(3) 0.2184(3) 0.0596(18) Uani 1 1 d D . . . .
H1S H 0.392(5) 0.509(3) 0.1872(16) 0.071 Uiso 1 1 d D U . . .
H2S H 0.459(9) 0.516(3) 0.245(3) 0.071 Uiso 1 1 d 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
Mn1 O2 2.159(4) . ?
Mn1 O4 2.165(4) . ?
Mn1 O5 2.185(4) . ?
Mn1 O6 2.199(4) . ?
Mn1 O3 2.219(4) . ?
Mn1 O1 2.222(4) . ?
Mn2 Cl2 2.3574(18) . ?
Mn2 Cl3 2.3674(18) . ?
Mn2 Cl4 2.3677(17) . ?
Mn2 Cl1 2.3689(17) . ?
P3 O3 1.499(4) . ?
P3 C29 1.796(6) . ?
P3 C35 1.806(6) . ?
P3 C27 1.828(6) . ?
P1 O1 1.505(4) . ?
P1 C9 1.811(6) . ?
P1 C3 1.817(6) . ?
P1 C1 1.829(6) . ?
P6 O6 1.496(4) . ?
P6 C67 1.800(6) . ?
P6 C73 1.801(6) . ?
P6 C53 1.832(5) . ?
P2 O2 1.495(4) . ?
P2 C15 1.794(6) . ?
P2 C21 1.801(6) . ?
P2 C1 1.824(6) . ?
P5 O5 1.509(4) . ?
P5 C55 1.792(6) . ?
P5 C61 1.808(6) . ?
P5 C53 1.815(6) . ?
P4 O4 1.502(4) . ?
P4 C41 1.802(6) . ?
P4 C47 1.806(6) . ?
P4 C27 1.824(6) . ?
C28 C27 1.545(8) . ?
C10 C11 1.375(9) . ?
C10 C9 1.393(8) . ?
C46 C45 1.382(9) . ?
C46 C41 1.387(8) . ?
C21 C22 1.376(9) . ?
C21 C26 1.398(9) . ?
C9 C14 1.376(9) . ?
C4 C3 1.384(9) . ?
C4 C5 1.394(9) . ?
C54 C53 1.551(8) . ?
C55 C56 1.380(9) . ?
C55 C60 1.395(9) . ?
C42 C43 1.375(9) . ?
C42 C41 1.385(9) . ?
C68 C67 1.382(9) . ?
C68 C69 1.402(10) . ?
C29 C30 1.392(9) . ?
C29 C34 1.401(9) . ?
C2 C1 1.554(8) . ?
C56 C57 1.374(9) . ?
C11 C12 1.394(10) . ?
C35 C40 1.378(9) . ?
C35 C36 1.390(8) . ?
C74 C73 1.384(9) . ?
C74 C75 1.389(9) . ?
C45 C44 1.386(10) . ?
C30 C31 1.376(9) . ?
C47 C52 1.392(8) . ?
C47 C48 1.393(8) . ?
C73 C78 1.387(9) . ?
C72 C71 1.397(9) . ?
C72 C67 1.404(9) . ?
C34 C33 1.380(9) . ?
C38 C39 1.361(10) . ?
C38 C37 1.372(9) . ?
C14 C13 1.396(9) . ?
C3 C8 1.376(9) . ?
C65 C66 1.381(9) . ?
C65 C64 1.386(10) . ?
C66 C61 1.394(9) . ?
C15 C20 1.394(9) . ?
C15 C16 1.398(9) . ?
C44 C43 1.389(9) . ?
C61 C62 1.384(9) . ?
C23 C24 1.387(10) . ?
C23 C22 1.398(9) . ?
C6 C5 1.383(10) . ?
C6 C7 1.387(10) . ?
C70 C69 1.376(12) . ?
C70 C71 1.375(11) . ?
C48 C49 1.379(9) . ?
C49 C50 1.386(9) . ?
C52 C51 1.389(9) . ?
C64 C63 1.382(10) . ?
C16 C17 1.384(9) . ?
C37 C36 1.390(9) . ?
C26 C25 1.371(11) . ?
C13 C12 1.383(9) . ?
C40 C39 1.394(10) . ?
C8 C7 1.368(10) . ?
C60 C59 1.392(9) . ?
C50 C51 1.384(9) . ?
C57 C58 1.394(11) . ?
C20 C19 1.369(10) . ?
C31 C32 1.385(11) . ?
C58 C59 1.362(11) . ?
C32 C33 1.383(10) . ?
C17 C18 1.371(11) . ?
C62 C63 1.385(9) . ?
C24 C25 1.402(11) . ?
C75 C76 1.395(10) . ?
C76 C77 1.377(11) . ?
C78 C77 1.387(10) . ?
C19 C18 1.389(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O4 84.87(15) . . ?
O2 Mn1 O5 87.69(15) . . ?
O4 Mn1 O5 87.50(15) . . ?
O2 Mn1 O6 109.48(15) . . ?
O4 Mn1 O6 163.46(15) . . ?
O5 Mn1 O6 85.00(15) . . ?
O2 Mn1 O3 161.47(16) . . ?
O4 Mn1 O3 81.08(14) . . ?
O5 Mn1 O3 103.62(15) . . ?
O6 Mn1 O3 86.39(15) . . ?
O2 Mn1 O1 81.84(15) . . ?
O4 Mn1 O1 108.37(15) . . ?
O5 Mn1 O1 159.98(15) . . ?
O6 Mn1 O1 82.50(15) . . ?
O3 Mn1 O1 91.16(14) . . ?
Cl2 Mn2 Cl3 114.20(7) . . ?
Cl2 Mn2 Cl4 111.89(6) . . ?
Cl3 Mn2 Cl4 105.85(7) . . ?
Cl2 Mn2 Cl1 108.65(6) . . ?
Cl3 Mn2 Cl1 104.24(6) . . ?
Cl4 Mn2 Cl1 111.79(6) . . ?
O3 P3 C29 113.6(3) . . ?
O3 P3 C35 110.6(3) . . ?
C29 P3 C35 105.4(3) . . ?
O3 P3 C27 109.6(2) . . ?
C29 P3 C27 108.8(3) . . ?
C35 P3 C27 108.6(3) . . ?
O1 P1 C9 109.2(3) . . ?
O1 P1 C3 112.8(3) . . ?
C9 P1 C3 107.4(3) . . ?
O1 P1 C1 111.6(2) . . ?
C9 P1 C1 110.9(3) . . ?
C3 P1 C1 104.8(3) . . ?
O6 P6 C67 112.0(3) . . ?
O6 P6 C73 112.5(3) . . ?
C67 P6 C73 106.2(3) . . ?
O6 P6 C53 110.1(2) . . ?
C67 P6 C53 109.4(3) . . ?
C73 P6 C53 106.5(3) . . ?
O2 P2 C15 111.0(3) . . ?
O2 P2 C21 111.6(3) . . ?
C15 P2 C21 107.3(3) . . ?
O2 P2 C1 110.9(2) . . ?
C15 P2 C1 107.9(3) . . ?
C21 P2 C1 107.9(3) . . ?
O5 P5 C55 111.0(3) . . ?
O5 P5 C61 111.3(3) . . ?
C55 P5 C61 107.5(3) . . ?
O5 P5 C53 110.1(2) . . ?
C55 P5 C53 112.3(3) . . ?
C61 P5 C53 104.3(3) . . ?
O4 P4 C41 112.8(3) . . ?
O4 P4 C47 109.6(3) . . ?
C41 P4 C47 109.2(3) . . ?
O4 P4 C27 111.8(3) . . ?
C41 P4 C27 106.7(3) . . ?
C47 P4 C27 106.7(3) . . ?
P3 O3 Mn1 139.9(2) . . ?
P2 O2 Mn1 135.5(3) . . ?
P1 O1 Mn1 136.6(2) . . ?
P5 O5 Mn1 130.1(2) . . ?
P4 O4 Mn1 134.5(2) . . ?
P6 O6 Mn1 138.1(2) . . ?
C11 C10 C9 120.5(6) . . ?
C45 C46 C41 120.1(6) . . ?
C22 C21 C26 120.5(6) . . ?
C22 C21 P2 118.9(5) . . ?
C26 C21 P2 120.5(5) . . ?
C28 C27 P4 108.7(4) . . ?
C28 C27 P3 111.2(4) . . ?
P4 C27 P3 108.6(3) . . ?
C14 C9 C10 118.9(6) . . ?
C14 C9 P1 117.8(5) . . ?
C10 C9 P1 123.2(5) . . ?
C3 C4 C5 119.5(6) . . ?
C56 C55 C60 119.0(6) . . ?
C56 C55 P5 118.3(5) . . ?
C60 C55 P5 122.7(5) . . ?
C43 C42 C41 119.5(6) . . ?
C67 C68 C69 119.7(7) . . ?
C30 C29 C34 119.6(6) . . ?
C30 C29 P3 122.6(5) . . ?
C34 C29 P3 117.8(5) . . ?
C54 C53 P5 106.4(4) . . ?
C54 C53 P6 110.2(4) . . ?
P5 C53 P6 111.7(3) . . ?
C57 C56 C55 121.3(7) . . ?
C2 C1 P2 107.2(4) . . ?
C2 C1 P1 111.2(4) . . ?
P2 C1 P1 108.3(3) . . ?
C10 C11 C12 120.7(6) . . ?
C40 C35 C36 119.2(6) . . ?
C40 C35 P3 123.6(5) . . ?
C36 C35 P3 117.0(4) . . ?
C73 C74 C75 120.3(6) . . ?
C46 C45 C44 119.5(6) . . ?
C31 C30 C29 120.2(6) . . ?
C52 C47 C48 120.4(5) . . ?
C52 C47 P4 116.7(5) . . ?
C48 C47 P4 122.9(5) . . ?
C74 C73 C78 119.9(6) . . ?
C74 C73 P6 118.0(5) . . ?
C78 C73 P6 122.0(5) . . ?
C71 C72 C67 120.1(6) . . ?
C33 C34 C29 119.4(6) . . ?
C39 C38 C37 120.3(6) . . ?
C68 C67 C72 119.9(6) . . ?
C68 C67 P6 123.2(5) . . ?
C72 C67 P6 116.8(5) . . ?
C9 C14 C13 121.1(6) . . ?
C42 C41 C46 120.3(6) . . ?
C42 C41 P4 118.6(5) . . ?
C46 C41 P4 120.9(5) . . ?
C8 C3 C4 120.1(6) . . ?
C8 C3 P1 121.9(5) . . ?
C4 C3 P1 118.0(5) . . ?
C66 C65 C64 120.0(6) . . ?
C65 C66 C61 120.1(6) . . ?
C20 C15 C16 118.9(6) . . ?
C20 C15 P2 115.1(5) . . ?
C16 C15 P2 126.0(5) . . ?
C45 C44 C43 120.1(6) . . ?
C62 C61 C66 119.6(6) . . ?
C62 C61 P5 121.7(5) . . ?
C66 C61 P5 118.8(5) . . ?
C24 C23 C22 119.7(7) . . ?
C5 C6 C7 119.7(6) . . ?
C69 C70 C71 121.8(7) . . ?
C49 C48 C47 119.1(6) . . ?
C42 C43 C44 120.4(6) . . ?
C48 C49 C50 120.9(6) . . ?
C51 C52 C47 119.6(6) . . ?
C63 C64 C65 120.1(6) . . ?
C21 C22 C23 120.1(6) . . ?
C17 C16 C15 119.4(6) . . ?
C38 C37 C36 119.9(6) . . ?
C25 C26 C21 119.4(7) . . ?
C70 C69 C68 119.6(7) . . ?
C12 C13 C14 119.8(6) . . ?
C35 C36 C37 120.2(6) . . ?
C35 C40 C39 119.9(6) . . ?
C7 C8 C3 120.5(6) . . ?
C8 C7 C6 120.2(6) . . ?
C59 C60 C55 119.6(6) . . ?
C51 C50 C49 120.0(6) . . ?
C56 C57 C58 119.4(7) . . ?
C19 C20 C15 121.2(7) . . ?
C30 C31 C32 120.3(6) . . ?
C6 C5 C4 120.0(6) . . ?
C59 C58 C57 120.0(7) . . ?
C31 C32 C33 119.8(6) . . ?
C18 C17 C16 120.9(7) . . ?
C61 C62 C63 120.2(6) . . ?
C23 C24 C25 119.6(6) . . ?
C34 C33 C32 120.7(6) . . ?
C70 C71 C72 118.9(7) . . ?
C13 C12 C11 119.1(6) . . ?
C50 C51 C52 120.0(6) . . ?
C74 C75 C76 119.6(7) . . ?
C77 C76 C75 119.9(6) . . ?
C77 C78 C73 119.8(7) . . ?
C20 C19 C18 119.5(7) . . ?
C64 C63 C62 120.0(6) . . ?
C17 C18 C19 120.1(7) . . ?
C58 C59 C60 120.7(7) . . ?
C38 C39 C40 120.5(6) . . ?
C76 C77 C78 120.4(7) . . ?
C26 C25 C24 120.7(7) . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2431594'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-03-16 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2025-03-12T20:14:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Mn O6 P6, Cl4 Zn, H2 O'
_chemical_formula_sum            'C78 H74 Cl4 Mn O7 P6 Zn'
_chemical_formula_weight         1571.33

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   11.2591(5)
_cell_length_b                   26.7307(12)
_cell_length_c                   25.1411(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.5200(10)
_cell_angle_gamma                90
_cell_volume                     7439.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44000
_cell_measurement_theta_min      2.361
_cell_measurement_theta_max      25.35
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3244

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_number            44000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         25.35
_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 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_coverage         0.994
_reflns_number_total             13591
_reflns_number_gt                12908
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+13.9118P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13591
_refine_ls_number_parameters     880
_refine_ls_number_restraints     11
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.087
_refine_ls_wR_factor_gt          0.086
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_restrained_S_all      1.14
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5698 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.070(4)
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'
Zn Zn 0.2839 1.4301 '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
Mn1 Mn 0.54418(7) 0.35796(3) 0.47260(3) 0.00794(17) Uani 1 1 d . . . . .
Zn1 Zn 0.26622(5) 0.61678(2) 0.26276(3) 0.01499(15) Uani 1 1 d . . . . .
Cl1 Cl 0.32829(13) 0.69007(5) 0.23052(6) 0.0196(3) Uani 1 1 d . . . . .
P3 P 0.47601(12) 0.28674(5) 0.35436(6) 0.0097(3) Uani 1 1 d . . . . .
P1 P 0.34977(12) 0.30786(5) 0.55099(6) 0.0103(3) Uani 1 1 d . . . . .
P6 P 0.35428(13) 0.45681(5) 0.42710(6) 0.0123(3) Uani 1 1 d . . . . .
P2 P 0.59339(13) 0.33743(5) 0.60790(6) 0.0119(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43299(13) 0.58430(6) 0.31669(6) 0.0244(3) Uani 1 1 d . . . . .
P5 P 0.62083(12) 0.47797(5) 0.45857(6) 0.0100(3) Uani 1 1 d . . . . .
Cl4 Cl 0.12741(13) 0.63021(6) 0.31684(6) 0.0214(3) Uani 1 1 d . . . . .
P4 P 0.72561(12) 0.27992(5) 0.41726(6) 0.0106(3) Uani 1 1 d . . . . .
Cl2 Cl 0.18916(15) 0.56732(6) 0.19159(6) 0.0264(4) Uani 1 1 d . . . . .
O3 O 0.4776(3) 0.33260(14) 0.38842(14) 0.0106(8) Uani 1 1 d . . . . .
O2 O 0.6275(3) 0.35813(15) 0.55733(15) 0.0136(8) Uani 1 1 d . . . . .
O1 O 0.4100(3) 0.30952(14) 0.50257(14) 0.0120(8) Uani 1 1 d . . . . .
O5 O 0.6550(3) 0.42354(14) 0.46232(14) 0.0116(8) Uani 1 1 d . . . . .
O4 O 0.6970(3) 0.31246(13) 0.46178(15) 0.0114(8) Uani 1 1 d . . . . .
O6 O 0.3925(3) 0.41103(14) 0.46005(15) 0.0121(8) Uani 1 1 d . . . . .
C28 C 0.5513(5) 0.2117(2) 0.4295(3) 0.0194(13) Uani 1 1 d . . . . .
H28A H 0.616097 0.188932 0.445688 0.029 Uiso 1 1 calc R U . . .
H28B H 0.530183 0.23366 0.457617 0.029 Uiso 1 1 calc R U . . .
H28C H 0.480164 0.192236 0.413192 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2934(5) 0.2293(2) 0.6172(2) 0.0178(13) Uani 1 1 d . . . . .
H10 H 0.273084 0.254266 0.640949 0.021 Uiso 1 1 calc R U . . .
C46 C 0.8159(5) 0.2905(2) 0.3221(2) 0.0179(13) Uani 1 1 d . . . . .
H46 H 0.826007 0.255228 0.322926 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6305(5) 0.2722(2) 0.6167(2) 0.0158(13) Uani 1 1 d . . . . .
C27 C 0.5941(5) 0.2435(2) 0.3858(2) 0.0105(11) Uani 1 1 d . . . . .
H27 H 0.617066 0.221114 0.357463 0.013 Uiso 1 1 calc R U . . .
C9 C 0.3354(5) 0.2434(2) 0.5712(2) 0.0112(11) Uani 1 1 d . . . . .
C4 C 0.1465(5) 0.3453(2) 0.4848(2) 0.0146(12) Uani 1 1 d . . . . .
H4 H 0.18861 0.338552 0.456077 0.017 Uiso 1 1 calc R U . . .
C54 C 0.5129(5) 0.4639(2) 0.3546(2) 0.0180(13) Uani 1 1 d . . . . .
H54A H 0.44234 0.467814 0.32571 0.027 Uiso 1 1 calc R U . . .
H54B H 0.58242 0.480948 0.344417 0.027 Uiso 1 1 calc R U . . .
H54C H 0.531277 0.428232 0.360317 0.027 Uiso 1 1 calc R U . . .
C55 C 0.6053(5) 0.5030(2) 0.5234(2) 0.0138(12) Uani 1 1 d . . . . .
C42 C 0.7616(5) 0.3661(2) 0.3631(2) 0.0163(12) Uani 1 1 d . . . . .
H42 H 0.734576 0.382859 0.392089 0.02 Uiso 1 1 calc R U . . .
C68 C 0.2616(6) 0.5507(2) 0.4485(3) 0.0254(15) Uani 1 1 d . . . . .
H68 H 0.292458 0.563357 0.418433 0.03 Uiso 1 1 calc R U . . .
C29 C 0.4953(5) 0.2997(2) 0.2865(2) 0.0133(12) Uani 1 1 d . . . . .
C53 C 0.4854(5) 0.4871(2) 0.4078(2) 0.0116(12) Uani 1 1 d . . . . .
H53 H 0.469263 0.523761 0.402489 0.014 Uiso 1 1 calc R U . . .
C2 C 0.4041(6) 0.4014(2) 0.5988(3) 0.0230(14) Uani 1 1 d . . . . .
H2A H 0.317956 0.407157 0.598294 0.034 Uiso 1 1 calc R U . . .
H2B H 0.451886 0.42059 0.628489 0.034 Uiso 1 1 calc R U . . .
H2C H 0.424602 0.412242 0.564381 0.034 Uiso 1 1 calc R U . . .
C56 C 0.6695(6) 0.4793(2) 0.5689(2) 0.0194(13) Uani 1 1 d . . . . .
H56 H 0.71681 0.450606 0.565035 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4328(5) 0.3446(2) 0.6074(2) 0.0096(11) Uani 1 1 d . U . . .
H1 H 0.412442 0.332966 0.642482 0.011 Uiso 1 1 calc R U . . .
C11 C 0.2809(5) 0.1798(2) 0.6290(2) 0.0210(14) Uani 1 1 d . . . . .
H11 H 0.25163 0.170759 0.660831 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3331(5) 0.2551(2) 0.3480(2) 0.0106(11) Uani 1 1 d . . . . .
C74 C 0.2264(5) 0.3932(2) 0.3526(2) 0.0187(13) Uani 1 1 d . . . . .
H74 H 0.260259 0.367751 0.377117 0.022 Uiso 1 1 calc R U . . .
C45 C 0.8422(6) 0.3179(2) 0.2791(2) 0.0227(14) Uani 1 1 d . . . . .
H45 H 0.869961 0.301411 0.250234 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5323(5) 0.2633(2) 0.2532(2) 0.0193(13) Uani 1 1 d . . . . .
H30 H 0.556183 0.231149 0.267265 0.023 Uiso 1 1 calc R U . . .
C47 C 0.8407(5) 0.2352(2) 0.4447(2) 0.0119(12) Uani 1 1 d . . . . .
C73 C 0.2520(5) 0.4428(2) 0.3654(2) 0.0146(12) Uani 1 1 d . . . . .
C72 C 0.2293(5) 0.4822(2) 0.5066(3) 0.0223(14) Uani 1 1 d . . . . .
H72 H 0.237756 0.447869 0.516122 0.027 Uiso 1 1 calc R U . . .
C34 C 0.4634(5) 0.3470(2) 0.2656(2) 0.0164(13) Uani 1 1 d . . . . .
H34 H 0.439768 0.372184 0.2882 0.02 Uiso 1 1 calc R U . . .
C38 C 0.1062(5) 0.2115(2) 0.3414(2) 0.0218(14) Uani 1 1 d . . . . .
H38 H 0.029097 0.196352 0.339293 0.026 Uiso 1 1 calc R U . . .
C67 C 0.2771(5) 0.5004(2) 0.4631(3) 0.0178(13) Uani 1 1 d . . . . .
C14 C 0.3639(5) 0.2064(2) 0.5364(2) 0.0173(13) Uani 1 1 d . . . . .
H14 H 0.391273 0.215468 0.504205 0.021 Uiso 1 1 calc R U . . .
C41 C 0.7746(5) 0.3147(2) 0.3642(2) 0.0119(11) Uani 1 1 d . . . . .
C3 C 0.2003(5) 0.3344(2) 0.5382(2) 0.0121(11) Uani 1 1 d . . . . .
C65 C 0.9305(6) 0.5187(3) 0.4098(3) 0.0273(15) Uani 1 1 d . . . . .
H65 H 1.003623 0.502849 0.405463 0.033 Uiso 1 1 calc R U . . .
C66 C 0.8434(5) 0.4918(2) 0.4292(3) 0.0206(14) Uani 1 1 d . . . . .
H66 H 0.857201 0.457706 0.438962 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6736(5) 0.3693(2) 0.6666(2) 0.0177(13) Uani 1 1 d . . . . .
C44 C 0.8280(5) 0.3692(2) 0.2783(2) 0.0204(14) Uani 1 1 d . . . . .
H44 H 0.846055 0.388146 0.248783 0.025 Uiso 1 1 calc R U . . .
C61 C 0.7351(5) 0.5147(2) 0.4344(2) 0.0122(12) Uani 1 1 d . . . . .
C23 C 0.7133(6) 0.1977(2) 0.5851(3) 0.0261(15) Uani 1 1 d . . . . .
H23 H 0.751563 0.180988 0.559397 0.031 Uiso 1 1 calc R U . . .
C6 C -0.0296(5) 0.3768(2) 0.5152(3) 0.0230(14) Uani 1 1 d . . . . .
H6 H -0.108777 0.390405 0.507485 0.028 Uiso 1 1 calc R U . . .
C70 C 0.1570(7) 0.5643(3) 0.5215(4) 0.040(2) Uani 1 1 d . . . . .
H70 H 0.117498 0.586544 0.542044 0.049 Uiso 1 1 calc R U . . .
C48 C 0.8618(5) 0.1916(2) 0.4179(2) 0.0132(12) Uani 1 1 d . . . . .
H48 H 0.812967 0.183512 0.384069 0.016 Uiso 1 1 calc R U . . .
C43 C 0.7876(6) 0.3930(2) 0.3202(3) 0.0224(14) Uani 1 1 d . . . . .
H43 H 0.777778 0.428302 0.319452 0.027 Uiso 1 1 calc R U . . .
C49 C 0.9542(5) 0.1599(2) 0.4409(2) 0.0179(13) Uani 1 1 d . . . . .
H49 H 0.968682 0.130001 0.422756 0.021 Uiso 1 1 calc R U . . .
C52 C 0.9125(5) 0.2469(2) 0.4941(2) 0.0133(12) Uani 1 1 d . . . . .
H52 H 0.898382 0.276822 0.512367 0.016 Uiso 1 1 calc R U . . .
C64 C 0.9127(6) 0.5689(2) 0.3966(2) 0.0230(14) Uani 1 1 d . . . . .
H64 H 0.974074 0.587374 0.383979 0.028 Uiso 1 1 calc R U . . .
C22 C 0.6850(5) 0.2480(2) 0.5788(2) 0.0199(13) Uani 1 1 d . . . . .
H22 H 0.703032 0.265901 0.548537 0.024 Uiso 1 1 calc R U . . .
C16 C 0.6232(6) 0.3912(3) 0.7069(3) 0.0275(16) Uani 1 1 d . . . . .
H16 H 0.538583 0.389395 0.705925 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1555(5) 0.2389(2) 0.3863(2) 0.0197(13) Uani 1 1 d . . . . .
H37 H 0.111872 0.243202 0.414962 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6016(6) 0.2462(2) 0.6609(3) 0.0253(15) Uani 1 1 d . . . . .
H26 H 0.563474 0.262668 0.6867 0.03 Uiso 1 1 calc R U . . .
C69 C 0.2009(6) 0.5820(3) 0.4783(4) 0.040(2) Uani 1 1 d . . . . .
H69 H 0.18985 0.616202 0.468439 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3522(6) 0.1567(2) 0.5490(3) 0.0224(14) Uani 1 1 d . . . . .
H13 H 0.37323 0.131673 0.525544 0.027 Uiso 1 1 calc R U . . .
C36 C 0.2689(5) 0.2604(2) 0.3899(2) 0.0154(12) Uani 1 1 d . . . . .
H36 H 0.302884 0.278966 0.421213 0.019 Uiso 1 1 calc R U . . .
C40 C 0.2822(6) 0.2275(3) 0.3030(2) 0.0253(15) Uani 1 1 d . . . . .
H40 H 0.324936 0.223203 0.274055 0.03 Uiso 1 1 calc R U . . .
C8 C 0.1387(5) 0.3460(2) 0.5793(2) 0.0184(13) Uani 1 1 d . . . . .
H8 H 0.174734 0.339116 0.61571 0.022 Uiso 1 1 calc R U . . .
C7 C 0.0256(6) 0.3675(2) 0.5681(3) 0.0240(15) Uani 1 1 d . . . . .
H7 H -0.014795 0.375954 0.596907 0.029 Uiso 1 1 calc R U . . .
C60 C 0.5364(5) 0.5448(2) 0.5294(3) 0.0197(13) Uani 1 1 d . . . . .
H60 H 0.493184 0.561307 0.498353 0.024 Uiso 1 1 calc R U . . .
C50 C 1.0262(5) 0.1717(2) 0.4903(3) 0.0217(14) Uani 1 1 d . . . . .
H50 H 1.090074 0.149988 0.505832 0.026 Uiso 1 1 calc R U . . .
C57 C 0.6643(6) 0.4977(2) 0.6196(3) 0.0274(16) Uani 1 1 d . . . . .
H57 H 0.709211 0.481814 0.650715 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7998(6) 0.3721(3) 0.6693(3) 0.0302(16) Uani 1 1 d . . . . .
H20 H 0.835965 0.356448 0.642298 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5341(6) 0.2742(3) 0.1996(2) 0.0252(15) Uani 1 1 d . . . . .
H31 H 0.558797 0.249443 0.176858 0.03 Uiso 1 1 calc R U . . .
C5 C 0.0314(6) 0.3660(2) 0.4737(3) 0.0207(14) Uani 1 1 d . . . . .
H5 H -0.005506 0.372809 0.437313 0.025 Uiso 1 1 calc R U . . .
C58 C 0.5946(6) 0.5388(2) 0.6257(3) 0.0295(16) Uani 1 1 d . . . . .
H58 H 0.590666 0.550862 0.660869 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5001(6) 0.3210(3) 0.1791(2) 0.0260(15) Uani 1 1 d . . . . .
H32 H 0.500266 0.328105 0.142115 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6978(7) 0.4161(3) 0.7490(3) 0.0366(18) Uani 1 1 d . . . . .
H17 H 0.66397 0.431145 0.777098 0.044 Uiso 1 1 calc R U . . .
C62 C 0.7177(5) 0.5648(2) 0.4210(3) 0.0202(13) Uani 1 1 d . . . . .
H62 H 0.644544 0.58082 0.424957 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6854(6) 0.1716(2) 0.6291(3) 0.0295(17) Uani 1 1 d . . . . .
H24 H 0.705012 0.137096 0.633576 0.035 Uiso 1 1 calc R U . . .
C33 C 0.4662(6) 0.3573(2) 0.2120(3) 0.0234(14) Uani 1 1 d . . . . .
H33 H 0.444504 0.389601 0.197755 0.028 Uiso 1 1 calc R U . . .
C71 C 0.1688(6) 0.5146(3) 0.5361(3) 0.0351(18) Uani 1 1 d . . . . .
H71 H 0.13616 0.502503 0.565971 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3105(5) 0.1427(2) 0.5950(3) 0.0227(14) Uani 1 1 d . . . . .
H12 H 0.302149 0.108375 0.60326 0.027 Uiso 1 1 calc R U . . .
C51 C 1.0041(5) 0.2151(2) 0.5167(3) 0.0197(13) Uani 1 1 d . . . . .
H51 H 1.052538 0.223033 0.550717 0.024 Uiso 1 1 calc R U . . .
C75 C 0.1518(6) 0.3800(3) 0.3043(3) 0.0271(15) Uani 1 1 d . . . . .
H75 H 0.132922 0.345922 0.296117 0.033 Uiso 1 1 calc R U . . .
C76 C 0.1051(6) 0.4176(3) 0.2682(3) 0.0307(16) Uani 1 1 d . . . . .
H76 H 0.056952 0.409059 0.234351 0.037 Uiso 1 1 calc R U . . .
C78 C 0.2009(6) 0.4797(3) 0.3294(3) 0.0296(16) Uani 1 1 d . . . . .
H78 H 0.216203 0.513999 0.338115 0.035 Uiso 1 1 calc R U . . .
C19 C 0.8706(7) 0.3976(3) 0.7112(3) 0.041(2) Uani 1 1 d . . . . .
H19 H 0.955286 0.400136 0.712625 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8063(6) 0.5916(2) 0.4017(3) 0.0238(14) Uani 1 1 d . . . . .
H63 H 0.793266 0.625788 0.391995 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8193(7) 0.4190(3) 0.7501(3) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.868836 0.436341 0.778886 0.048 Uiso 1 1 calc R U . . .
C59 C 0.5301(6) 0.5628(2) 0.5807(3) 0.0277(16) Uani 1 1 d . . . . .
H59 H 0.48204 0.59124 0.584807 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1683(6) 0.2060(3) 0.3001(3) 0.0298(16) Uani 1 1 d . . . . .
H39 H 0.133641 0.187326 0.268929 0.036 Uiso 1 1 calc R U . . .
C77 C 0.1281(6) 0.4667(3) 0.2811(3) 0.0312(17) Uani 1 1 d . . . . .
H77 H 0.093633 0.492128 0.256633 0.037 Uiso 1 1 calc R U . . .
C25 C 0.6298(7) 0.1955(3) 0.6661(3) 0.0333(17) Uani 1 1 d . . . . .
H25 H 0.610199 0.177208 0.695729 0.04 Uiso 1 1 calc R U . . .
O1S O 0.4227(8) 0.4932(3) 0.2177(3) 0.087(2) Uani 1 1 d D . . . .
H1S H 0.437(10) 0.496(4) 0.182(2) 0.104 Uiso 1 1 d D U . . .
H2S H 0.366(8) 0.517(3) 0.223(4) 0.104 Uiso 1 1 d 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
Mn1 O4 2.164(4) . ?
Mn1 O2 2.165(4) . ?
Mn1 O5 2.194(4) . ?
Mn1 O6 2.198(4) . ?
Mn1 O3 2.218(4) . ?
Mn1 O1 2.223(4) . ?
Zn1 Cl2 2.2660(16) . ?
Zn1 Cl3 2.2778(16) . ?
Zn1 Cl1 2.2781(15) . ?
Zn1 Cl4 2.2794(16) . ?
P3 O3 1.493(4) . ?
P3 C29 1.793(6) . ?
P3 C35 1.799(6) . ?
P3 C27 1.828(6) . ?
P1 O1 1.498(4) . ?
P1 C3 1.801(6) . ?
P1 C9 1.812(6) . ?
P1 C1 1.834(5) . ?
P6 O6 1.496(4) . ?
P6 C73 1.794(6) . ?
P6 C67 1.794(6) . ?
P6 C53 1.825(6) . ?
P2 O2 1.500(4) . ?
P2 C21 1.797(6) . ?
P2 C15 1.798(6) . ?
P2 C1 1.816(5) . ?
P5 O5 1.504(4) . ?
P5 C55 1.801(6) . ?
P5 C61 1.809(6) . ?
P5 C53 1.817(5) . ?
P4 O4 1.498(4) . ?
P4 C41 1.794(6) . ?
P4 C47 1.806(6) . ?
P4 C27 1.826(6) . ?
C28 C27 1.536(8) . ?
C10 C11 1.369(9) . ?
C10 C9 1.380(8) . ?
C46 C45 1.380(9) . ?
C46 C41 1.390(8) . ?
C21 C22 1.385(8) . ?
C21 C26 1.399(8) . ?
C9 C14 1.394(8) . ?
C4 C5 1.389(8) . ?
C4 C3 1.399(8) . ?
C54 C53 1.557(8) . ?
C55 C60 1.384(8) . ?
C55 C56 1.389(8) . ?
C42 C43 1.371(8) . ?
C42 C41 1.383(8) . ?
C68 C69 1.383(10) . ?
C68 C67 1.397(8) . ?
C29 C34 1.391(8) . ?
C29 C30 1.395(8) . ?
C2 C1 1.560(8) . ?
C56 C57 1.378(8) . ?
C11 C12 1.391(9) . ?
C35 C40 1.385(8) . ?
C35 C36 1.388(8) . ?
C74 C73 1.383(8) . ?
C74 C75 1.389(9) . ?
C45 C44 1.382(9) . ?
C30 C31 1.381(8) . ?
C47 C48 1.387(8) . ?
C47 C52 1.389(8) . ?
C73 C78 1.390(8) . ?
C72 C67 1.391(9) . ?
C72 C71 1.396(9) . ?
C34 C33 1.383(8) . ?
C38 C39 1.363(9) . ?
C38 C37 1.375(8) . ?
C14 C13 1.377(8) . ?
C3 C8 1.380(8) . ?
C65 C66 1.375(8) . ?
C65 C64 1.386(9) . ?
C66 C61 1.392(8) . ?
C15 C16 1.379(9) . ?
C15 C20 1.412(9) . ?
C44 C43 1.377(9) . ?
C61 C62 1.387(8) . ?
C23 C22 1.386(9) . ?
C23 C24 1.393(9) . ?
C6 C5 1.380(9) . ?
C6 C7 1.384(9) . ?
C70 C69 1.358(11) . ?
C70 C71 1.378(11) . ?
C48 C49 1.383(8) . ?
C49 C50 1.389(9) . ?
C52 C51 1.377(8) . ?
C64 C63 1.370(9) . ?
C16 C17 1.396(9) . ?
C37 C36 1.388(8) . ?
C26 C25 1.392(9) . ?
C13 C12 1.376(9) . ?
C40 C39 1.395(9) . ?
C8 C7 1.378(9) . ?
C60 C59 1.389(9) . ?
C50 C51 1.382(9) . ?
C57 C58 1.375(10) . ?
C20 C19 1.379(10) . ?
C31 C32 1.379(9) . ?
C58 C59 1.385(10) . ?
C32 C33 1.372(9) . ?
C17 C18 1.365(11) . ?
C62 C63 1.386(9) . ?
C24 C25 1.370(10) . ?
C75 C76 1.392(9) . ?
C76 C77 1.365(10) . ?
C78 C77 1.381(9) . ?
C19 C18 1.351(11) . ?

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
O4 Mn1 O2 85.02(14) . . ?
O4 Mn1 O5 87.24(14) . . ?
O2 Mn1 O5 87.74(14) . . ?
O4 Mn1 O6 163.58(14) . . ?
O2 Mn1 O6 109.01(14) . . ?
O5 Mn1 O6 84.90(14) . . ?
O4 Mn1 O3 81.15(14) . . ?
O2 Mn1 O3 161.70(15) . . ?
O5 Mn1 O3 103.42(13) . . ?
O6 Mn1 O3 86.68(14) . . ?
O4 Mn1 O1 108.68(14) . . ?
O2 Mn1 O1 82.36(14) . . ?
O5 Mn1 O1 160.31(14) . . ?
O6 Mn1 O1 82.32(14) . . ?
O3 Mn1 O1 90.76(13) . . ?
Cl2 Zn1 Cl3 113.75(7) . . ?
Cl2 Zn1 Cl1 108.60(6) . . ?
Cl3 Zn1 Cl1 105.46(6) . . ?
Cl2 Zn1 Cl4 110.94(6) . . ?
Cl3 Zn1 Cl4 106.58(6) . . ?
Cl1 Zn1 Cl4 111.41(6) . . ?
O3 P3 C29 113.4(2) . . ?
O3 P3 C35 110.7(2) . . ?
C29 P3 C35 105.6(2) . . ?
O3 P3 C27 109.8(2) . . ?
C29 P3 C27 109.1(3) . . ?
C35 P3 C27 108.0(3) . . ?
O1 P1 C3 112.9(2) . . ?
O1 P1 C9 109.4(2) . . ?
C3 P1 C9 107.3(3) . . ?
O1 P1 C1 111.7(2) . . ?
C3 P1 C1 104.8(3) . . ?
C9 P1 C1 110.6(3) . . ?
O6 P6 C73 112.5(2) . . ?
O6 P6 C67 111.6(3) . . ?
C73 P6 C67 106.1(3) . . ?
O6 P6 C53 110.2(2) . . ?
C73 P6 C53 106.6(3) . . ?
C67 P6 C53 109.6(3) . . ?
O2 P2 C21 111.8(3) . . ?
O2 P2 C15 110.6(2) . . ?
C21 P2 C15 106.8(3) . . ?
O2 P2 C1 111.4(2) . . ?
C21 P2 C1 108.2(3) . . ?
C15 P2 C1 107.8(3) . . ?
O5 P5 C55 111.7(2) . . ?
O5 P5 C61 110.9(2) . . ?
C55 P5 C61 107.2(3) . . ?
O5 P5 C53 110.3(2) . . ?
C55 P5 C53 112.2(3) . . ?
C61 P5 C53 104.4(2) . . ?
O4 P4 C41 113.1(2) . . ?
O4 P4 C47 109.7(2) . . ?
C41 P4 C47 109.3(3) . . ?
O4 P4 C27 111.4(2) . . ?
C41 P4 C27 106.8(2) . . ?
C47 P4 C27 106.3(3) . . ?
P3 O3 Mn1 139.9(2) . . ?
P2 O2 Mn1 134.5(2) . . ?
P1 O1 Mn1 136.8(2) . . ?
P5 O5 Mn1 129.5(2) . . ?
P4 O4 Mn1 134.8(2) . . ?
P6 O6 Mn1 138.1(2) . . ?
C11 C10 C9 120.7(6) . . ?
C45 C46 C41 119.9(6) . . ?
C22 C21 C26 120.7(6) . . ?
C22 C21 P2 119.4(4) . . ?
C26 C21 P2 119.9(5) . . ?
C28 C27 P3 111.1(4) . . ?
C28 C27 P4 108.7(4) . . ?
P3 C27 P4 108.6(3) . . ?
C10 C9 C14 119.0(5) . . ?
C10 C9 P1 123.7(4) . . ?
C14 C9 P1 117.2(4) . . ?
C5 C4 C3 120.0(5) . . ?
C60 C55 C56 119.7(5) . . ?
C60 C55 P5 123.2(4) . . ?
C56 C55 P5 117.0(4) . . ?
C43 C42 C41 119.9(5) . . ?
C69 C68 C67 119.3(7) . . ?
C34 C29 C30 119.5(5) . . ?
C34 C29 P3 117.8(4) . . ?
C30 C29 P3 122.6(4) . . ?
C54 C53 P5 106.0(4) . . ?
C54 C53 P6 110.4(4) . . ?
P5 C53 P6 111.7(3) . . ?
C57 C56 C55 119.7(6) . . ?
C2 C1 P2 106.5(4) . . ?
C2 C1 P1 110.6(4) . . ?
P2 C1 P1 108.4(3) . . ?
C10 C11 C12 120.7(6) . . ?
C40 C35 C36 118.6(5) . . ?
C40 C35 P3 123.6(4) . . ?
C36 C35 P3 117.8(4) . . ?
C73 C74 C75 120.9(6) . . ?
C44 C45 C46 119.8(6) . . ?
C31 C30 C29 119.8(6) . . ?
C48 C47 C52 120.0(5) . . ?
C48 C47 P4 123.1(4) . . ?
C52 C47 P4 116.9(4) . . ?
C74 C73 C78 119.0(6) . . ?
C74 C73 P6 118.4(4) . . ?
C78 C73 P6 122.6(5) . . ?
C67 C72 C71 119.9(6) . . ?
C33 C34 C29 119.9(6) . . ?
C39 C38 C37 119.8(6) . . ?
C72 C67 C68 119.7(6) . . ?
C72 C67 P6 117.5(5) . . ?
C68 C67 P6 122.8(5) . . ?
C13 C14 C9 119.9(5) . . ?
C42 C41 C46 119.8(5) . . ?
C42 C41 P4 118.9(4) . . ?
C46 C41 P4 121.1(4) . . ?
C8 C3 C4 118.9(5) . . ?
C8 C3 P1 122.4(4) . . ?
C4 C3 P1 118.7(4) . . ?
C66 C65 C64 120.6(6) . . ?
C65 C66 C61 119.9(6) . . ?
C16 C15 C20 119.2(6) . . ?
C16 C15 P2 126.3(5) . . ?
C20 C15 P2 114.5(5) . . ?
C43 C44 C45 120.0(6) . . ?
C62 C61 C66 119.2(5) . . ?
C62 C61 P5 121.9(5) . . ?
C66 C61 P5 118.9(4) . . ?
C22 C23 C24 119.8(6) . . ?
C5 C6 C7 119.5(6) . . ?
C69 C70 C71 121.2(7) . . ?
C49 C48 C47 119.5(5) . . ?
C42 C43 C44 120.6(6) . . ?
C48 C49 C50 120.5(5) . . ?
C51 C52 C47 120.0(5) . . ?
C63 C64 C65 119.8(6) . . ?
C21 C22 C23 119.7(6) . . ?
C15 C16 C17 119.3(6) . . ?
C38 C37 C36 120.2(6) . . ?
C25 C26 C21 118.5(6) . . ?
C70 C69 C68 120.7(7) . . ?
C12 C13 C14 121.1(6) . . ?
C37 C36 C35 120.6(5) . . ?
C35 C40 C39 120.2(6) . . ?
C7 C8 C3 120.8(6) . . ?
C8 C7 C6 120.4(6) . . ?
C55 C60 C59 120.3(6) . . ?
C51 C50 C49 119.5(5) . . ?
C58 C57 C56 120.6(6) . . ?
C19 C20 C15 120.0(7) . . ?
C32 C31 C30 120.2(6) . . ?
C6 C5 C4 120.4(6) . . ?
C57 C58 C59 120.3(6) . . ?
C33 C32 C31 120.3(6) . . ?
C18 C17 C16 120.2(7) . . ?
C61 C62 C63 120.4(6) . . ?
C25 C24 C23 120.3(6) . . ?
C32 C33 C34 120.3(6) . . ?
C70 C71 C72 119.2(7) . . ?
C13 C12 C11 118.7(6) . . ?
C52 C51 C50 120.5(6) . . ?
C74 C75 C76 118.9(6) . . ?
C77 C76 C75 120.5(6) . . ?
C77 C78 C73 120.2(6) . . ?
C18 C19 C20 119.9(7) . . ?
C64 C63 C62 120.0(6) . . ?
C19 C18 C17 121.4(7) . . ?
C58 C59 C60 119.3(6) . . ?
C38 C39 C40 120.7(6) . . ?
C76 C77 C78 120.5(6) . . ?
C24 C25 C26 121.0(6) . . ?

####################################################################### 
# 
# 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_compound_2_100K
_database_code_depnum_ccdc_archive 'CCDC 2328050'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2024-01-24T18:10:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C75 H66 Mn O6 P6, Cl4 Mn, 2(C2 H3 N)'
_chemical_formula_sum            'C79 H72 Cl4 Mn2 N2 O6 P6'
_chemical_formula_weight         1582.88

#----------------------------------------------------------------------------#
#                   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                   13.0568(5)
_cell_length_b                   19.8458(8)
_cell_length_c                   29.0464(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.420(2)
_cell_angle_gamma                90
_cell_volume                     7524.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    88987
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.710733

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_number            88987
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_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             13290
_reflns_number_gt                10842
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+25.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13290
_refine_ls_number_parameters     894
_refine_ls_number_restraints     42
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.068
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.146
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.977
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.099

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'
N N 0.0061 0.0033 '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'

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 0.40123(5) 0.75679(3) 0.37910(2) 0.00979(15) Uani 1 1 d . . . . .
Mn2 Mn 0.14117(5) 0.18221(4) 0.37923(2) 0.01698(17) Uani 1 1 d . . . . .
P5 P 0.64949(8) 0.76500(6) 0.40716(4) 0.0125(2) Uani 1 1 d . . . . .
P4 P 0.31663(8) 0.89830(5) 0.42848(4) 0.0102(2) Uani 1 1 d . . . . .
P2 P 0.33546(8) 0.61091(5) 0.32897(4) 0.0117(2) Uani 1 1 d . . . . .
P3 P 0.32212(8) 0.89465(5) 0.32415(4) 0.0111(2) Uani 1 1 d . . . . .
P6 P 0.51343(8) 0.69203(6) 0.47441(4) 0.0133(2) Uani 1 1 d . . . . .
Cl3 Cl 0.10547(8) 0.06445(6) 0.37426(4) 0.0221(3) Uani 1 1 d . . . . .
P1 P 0.17309(8) 0.68163(6) 0.38607(4) 0.0138(2) Uani 1 1 d . . . . .
Cl1 Cl -0.01223(9) 0.24426(6) 0.36633(4) 0.0250(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19737(9) 0.22156(7) 0.45305(5) 0.0327(3) Uani 1 1 d . . . . .
Cl4 Cl 0.27439(11) 0.20408(9) 0.32852(5) 0.0464(4) Uani 1 1 d . . . . .
O4 O 0.3885(2) 0.83924(15) 0.42858(10) 0.0127(6) Uani 1 1 d . . . . .
O5 O 0.5628(2) 0.77552(15) 0.37302(10) 0.0148(7) Uani 1 1 d . . . . .
O2 O 0.3996(2) 0.67306(15) 0.33157(10) 0.0144(7) Uani 1 1 d . . . . .
O3 O 0.3683(2) 0.82563(15) 0.32349(10) 0.0141(6) Uani 1 1 d . . . . .
O6 O 0.4349(2) 0.68610(15) 0.43617(11) 0.0157(7) Uani 1 1 d . . . . .
O1 O 0.2381(2) 0.74354(15) 0.38851(11) 0.0169(7) Uani 1 1 d . . . . .
C26 C 0.2461(3) 0.9084(2) 0.37422(14) 0.0098(8) Uani 1 1 d . . . . .
H26A H 0.187878 0.87645 0.373425 0.012 Uiso 1 1 calc R U . . .
H26B H 0.217438 0.954594 0.372792 0.012 Uiso 1 1 calc R U . . .
C38 C 0.4929(3) 0.9727(2) 0.43698(15) 0.0137(9) Uani 1 1 d . . . . .
H38 H 0.526679 0.930759 0.432945 0.016 Uiso 1 1 calc R U . . .
C45 C 0.4191(3) 0.9584(2) 0.32321(15) 0.0142(9) Uani 1 1 d . . . . .
C33 C 0.3861(3) 0.9754(2) 0.43818(14) 0.0108(9) Uani 1 1 d . . . . .
C51 C 0.6022(3) 0.7601(2) 0.46540(15) 0.0143(9) Uani 1 1 d . . . . .
H51A H 0.661295 0.754747 0.487103 0.017 Uiso 1 1 calc R U . . .
H51B H 0.568046 0.803172 0.472789 0.017 Uiso 1 1 calc R U . . .
C1 C 0.2480(3) 0.6061(2) 0.37633(15) 0.0133(9) Uani 1 1 d . . . . .
H1A H 0.288021 0.595749 0.404849 0.016 Uiso 1 1 calc R U . . .
H1B H 0.200304 0.568105 0.370542 0.016 Uiso 1 1 calc R U . . .
C8 C 0.2602(3) 0.6065(2) 0.27646(15) 0.0146(9) Uani 1 1 d . . . . .
C39 C 0.2353(3) 0.9051(2) 0.27522(15) 0.0138(9) Uani 1 1 d . . . . .
C52 C 0.4566(3) 0.7092(2) 0.52909(15) 0.0153(10) Uani 1 1 d . . . . .
C27 C 0.2199(3) 0.8926(2) 0.47160(15) 0.0123(9) Uani 1 1 d . . . . .
C34 C 0.3363(3) 1.0360(2) 0.44399(15) 0.0148(9) Uani 1 1 d . . . . .
H34 H 0.263702 1.037528 0.445275 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4092(3) 0.5345(2) 0.33171(15) 0.0145(9) Uani 1 1 d . . . . .
C44 C 0.2463(3) 0.8607(2) 0.23869(16) 0.0172(10) Uani 1 1 d . . . . .
H44 H 0.297352 0.826576 0.240323 0.021 Uiso 1 1 calc R U . . .
C70 C 0.7421(3) 0.8323(2) 0.40648(15) 0.0158(10) Uani 1 1 d . . . . .
N2S N 0.0983(4) 0.4677(3) 0.37935(19) 0.0418(13) Uani 1 1 d . U . . .
C58 C 0.5841(3) 0.6145(2) 0.48138(16) 0.0178(10) Uani 1 1 d . . . . .
C64 C 0.7155(3) 0.6876(2) 0.39679(16) 0.0170(10) Uani 1 1 d . . . . .
C37 C 0.5490(3) 1.0315(2) 0.44174(16) 0.0183(10) Uani 1 1 d . . . . .
H37 H 0.62172 1.030316 0.441501 0.022 Uiso 1 1 calc R U . . .
C20 C 0.0771(3) 0.6908(2) 0.34081(16) 0.0159(10) Uani 1 1 d . . . . .
C35 C 0.3931(3) 1.0944(2) 0.44790(16) 0.0184(10) Uani 1 1 d . . . . .
H35 H 0.359418 1.136464 0.451366 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2401(4) 0.6657(2) 0.25256(16) 0.0212(10) Uani 1 1 d . . . . .
H13 H 0.269361 0.707 0.26291 0.025 Uiso 1 1 calc R U . . .
C30 C 0.0817(4) 0.8858(2) 0.54215(17) 0.0223(11) Uani 1 1 d . . . . .
H30 H 0.034472 0.883779 0.566473 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1232(3) 0.9209(2) 0.46595(17) 0.0186(10) Uani 1 1 d . . . . .
H32 H 0.104295 0.943 0.438001 0.022 Uiso 1 1 calc R U . . .
C50 C 0.3961(4) 1.0270(2) 0.32324(15) 0.0176(10) Uani 1 1 d . . . . .
H50 H 0.326728 1.041469 0.323337 0.021 Uiso 1 1 calc R U . . .
C36 C 0.4984(4) 1.0920(2) 0.44682(16) 0.0197(10) Uani 1 1 d . . . . .
H36 H 0.536781 1.132564 0.449606 0.024 Uiso 1 1 calc R U . . .
C46 C 0.5211(3) 0.9375(2) 0.32356(15) 0.0167(10) Uani 1 1 d . . . . .
H46 H 0.537196 0.89085 0.324204 0.02 Uiso 1 1 calc R U . . .
C28 C 0.2464(3) 0.8603(2) 0.51262(16) 0.0173(10) Uani 1 1 d . . . . .
H28 H 0.311905 0.839924 0.516346 0.021 Uiso 1 1 calc R U . . .
C14 C 0.1126(3) 0.6661(2) 0.44048(16) 0.0194(10) Uani 1 1 d . . . . .
C71 C 0.7408(3) 0.8853(2) 0.43751(16) 0.0182(10) Uani 1 1 d . . . . .
H71 H 0.694423 0.884354 0.462199 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2187(3) 0.5460(3) 0.26096(16) 0.0201(10) Uani 1 1 d . . . . .
H9 H 0.232807 0.505421 0.277327 0.024 Uiso 1 1 calc R U . . .
C29 C 0.1782(4) 0.8578(2) 0.54777(17) 0.0222(11) Uani 1 1 d . . . . .
H29 H 0.197383 0.83678 0.576072 0.027 Uiso 1 1 calc R U . . .
C31 C 0.0543(4) 0.9166(2) 0.50135(18) 0.0229(11) Uani 1 1 d . . . . .
H31 H -0.012383 0.935109 0.497362 0.028 Uiso 1 1 calc R U . . .
C59 C 0.6627(4) 0.6078(3) 0.51454(17) 0.0249(11) Uani 1 1 d . . . . .
H59 H 0.681898 0.64488 0.533534 0.03 Uiso 1 1 calc R U . . .
C57 C 0.5149(4) 0.7323(2) 0.56670(16) 0.0177(10) Uani 1 1 d . . . . .
H57 H 0.586376 0.73944 0.563843 0.021 Uiso 1 1 calc R U . . .
C40 C 0.1604(3) 0.9550(2) 0.27299(17) 0.0206(10) Uani 1 1 d . . . . .
H40 H 0.152428 0.985525 0.297806 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0712(4) 0.7520(2) 0.31801(18) 0.0231(11) Uani 1 1 d . . . . .
H25 H 0.117302 0.787251 0.326307 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4876(4) 0.5282(2) 0.30034(17) 0.0225(11) Uani 1 1 d . . . . .
H3 H 0.500316 0.563656 0.279288 0.027 Uiso 1 1 calc R U . . .
C49 C 0.4746(4) 1.0742(2) 0.32312(16) 0.0220(11) Uani 1 1 d . . . . .
H49 H 0.459124 1.120947 0.323441 0.026 Uiso 1 1 calc R U . . .
C21 C 0.0108(4) 0.6391(3) 0.32810(18) 0.0259(12) Uani 1 1 d . . . . .
H21 H 0.014305 0.596892 0.343532 0.031 Uiso 1 1 calc R U . . .
C72 C 0.8065(3) 0.9397(2) 0.43292(17) 0.0204(11) Uani 1 1 d . . . . .
H72 H 0.80452 0.976051 0.454146 0.025 Uiso 1 1 calc R U . . .
C43 C 0.1832(4) 0.8660(3) 0.20000(17) 0.0234(11) Uani 1 1 d . . . . .
H43 H 0.191271 0.83597 0.174903 0.028 Uiso 1 1 calc R U . . .
C47 C 0.5993(4) 0.9852(3) 0.32298(17) 0.0246(11) Uani 1 1 d . . . . .
H47 H 0.668869 0.971259 0.322883 0.03 Uiso 1 1 calc R U . . .
C73 C 0.8748(4) 0.9407(3) 0.39736(19) 0.0267(12) Uani 1 1 d . . . . .
H73 H 0.919583 0.978051 0.394098 0.032 Uiso 1 1 calc R U . . .
C63 C 0.5576(4) 0.5602(2) 0.45321(19) 0.0263(12) Uani 1 1 d . . . . .
H63 H 0.505401 0.565156 0.430079 0.032 Uiso 1 1 calc R U . . .
C75 C 0.8117(4) 0.8340(3) 0.37116(17) 0.0253(11) Uani 1 1 d . . . . .
H75 H 0.813693 0.79764 0.349898 0.03 Uiso 1 1 calc R U . . .
C56 C 0.4685(4) 0.7448(2) 0.60843(17) 0.0242(11) Uani 1 1 d . . . . .
H56 H 0.508033 0.761057 0.633985 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1042(4) 0.6028(3) 0.45977(17) 0.0245(11) Uani 1 1 d . . . . .
H15 H 0.126975 0.564353 0.44343 0.029 Uiso 1 1 calc R U . . .
C23 C -0.0672(4) 0.7106(3) 0.27042(19) 0.0297(12) Uani 1 1 d . . . . .
H23 H -0.116734 0.71739 0.246357 0.036 Uiso 1 1 calc R U . . .
C53 C 0.3515(4) 0.6980(2) 0.53373(18) 0.0227(11) Uani 1 1 d . . . . .
H53 H 0.311337 0.682478 0.508154 0.027 Uiso 1 1 calc R U . . .
C61 C 0.6835(4) 0.4925(3) 0.4921(2) 0.0342(13) Uani 1 1 d . . . . .
H61 H 0.716831 0.450264 0.496293 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7977(4) 0.6679(3) 0.42511(18) 0.0274(12) Uani 1 1 d . . . . .
H65 H 0.823217 0.69716 0.448604 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1773(4) 0.6643(3) 0.21361(19) 0.0308(13) Uani 1 1 d . . . . .
H12 H 0.162647 0.704841 0.197334 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1568(4) 0.5448(3) 0.22157(18) 0.0271(12) Uani 1 1 d . . . . .
H10 H 0.12882 0.503483 0.21057 0.032 Uiso 1 1 calc R U . . .
C19 C 0.0767(4) 0.7220(3) 0.4645(2) 0.0309(13) Uani 1 1 d . . . . .
H19 H 0.08161 0.765721 0.45142 0.037 Uiso 1 1 calc R U . . .
C22 C -0.0606(4) 0.6494(3) 0.2927(2) 0.0327(13) Uani 1 1 d . . . . .
H22 H -0.10553 0.613885 0.283668 0.039 Uiso 1 1 calc R U . . .
C69 C 0.6810(4) 0.6454(3) 0.36172(19) 0.0286(12) Uani 1 1 d . . . . .
H69 H 0.62553 0.658706 0.341963 0.034 Uiso 1 1 calc R U . . .
C55 C 0.3639(4) 0.7334(3) 0.61258(18) 0.0284(12) Uani 1 1 d . . . . .
H55 H 0.332099 0.741951 0.641049 0.034 Uiso 1 1 calc R U . . .
C41 C 0.0976(4) 0.9592(3) 0.23377(18) 0.0289(12) Uani 1 1 d . . . . .
H41 H 0.046422 0.993186 0.231792 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1084(4) 0.9150(3) 0.19782(18) 0.0282(12) Uani 1 1 d . . . . .
H42 H 0.064314 0.918179 0.171411 0.034 Uiso 1 1 calc R U . . .
C74 C 0.8783(4) 0.8877(3) 0.36640(19) 0.0295(12) Uani 1 1 d . . . . .
H74 H 0.925865 0.88816 0.342188 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6070(4) 0.4990(3) 0.4588(2) 0.0335(13) Uani 1 1 d . . . . .
H62 H 0.588347 0.461785 0.439857 0.04 Uiso 1 1 calc R U . . .
C60 C 0.7123(4) 0.5463(3) 0.51940(18) 0.0308(13) Uani 1 1 d . . . . .
H60 H 0.766314 0.541322 0.541644 0.037 Uiso 1 1 calc R U . . .
C48 C 0.5751(4) 1.0531(3) 0.32255(17) 0.0269(12) Uani 1 1 d . . . . .
H48 H 0.628437 1.085555 0.321848 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0011(4) 0.7621(3) 0.28338(19) 0.0307(12) Uani 1 1 d . . . . .
H24 H -0.005696 0.804582 0.268349 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3934(4) 0.4832(3) 0.3625(2) 0.0316(13) Uani 1 1 d . . . . .
H7 H 0.340794 0.487152 0.384401 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5470(4) 0.4705(3) 0.29967(17) 0.0264(12) Uani 1 1 d . . . . .
H4 H 0.600117 0.466305 0.278099 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5291(4) 0.4193(3) 0.33011(18) 0.0267(12) Uani 1 1 d . . . . .
H5 H 0.569021 0.379338 0.329327 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0625(4) 0.5952(3) 0.50313(19) 0.0328(13) Uani 1 1 d . . . . .
H16 H 0.058493 0.551761 0.516658 0.039 Uiso 1 1 calc R U . . .
C54 C 0.3061(4) 0.7096(3) 0.57542(19) 0.0291(12) Uani 1 1 d . . . . .
H54 H 0.235057 0.701156 0.578634 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0272(4) 0.6506(3) 0.52641(19) 0.0355(14) Uani 1 1 d . . . . .
H17 H -0.002036 0.64529 0.555818 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1358(4) 0.6044(3) 0.19833(17) 0.0283(12) Uani 1 1 d . . . . .
H11 H 0.092449 0.603869 0.171586 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0343(4) 0.7139(3) 0.5070(2) 0.0381(15) Uani 1 1 d . . . . .
H18 H 0.009785 0.752068 0.523063 0.046 Uiso 1 1 calc R U . . .
C66 C 0.8417(4) 0.6057(3) 0.4188(2) 0.0349(14) Uani 1 1 d . . . . .
H66 H 0.896543 0.591488 0.438541 0.042 Uiso 1 1 calc R U . . .
C67 C 0.8071(4) 0.5644(3) 0.3842(2) 0.0422(16) Uani 1 1 d . . . . .
H67 H 0.838361 0.521687 0.379873 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7278(4) 0.5839(3) 0.3558(3) 0.0471(17) Uani 1 1 d . . . . .
H68 H 0.704655 0.554895 0.331673 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4530(4) 0.4261(3) 0.3619(2) 0.0395(15) Uani 1 1 d . . . . .
H6 H 0.44179 0.391126 0.38353 0.047 Uiso 1 1 calc R U . . .
C3S C 0.1339(5) 0.4233(3) 0.3661(3) 0.0493(16) Uani 1 1 d . U . . .
C1S C 0.6633(8) 0.8256(5) 0.2579(3) 0.072(2) Uani 1 1 d . U . . .
C2S C 0.5762(8) 0.7729(5) 0.2565(3) 0.095(3) Uani 1 1 d . U . . .
H2S1 H 0.605191 0.727905 0.251823 0.143 Uiso 1 1 calc R U . . .
H2S2 H 0.52788 0.783414 0.231208 0.143 Uiso 1 1 calc R U . . .
H2S3 H 0.54027 0.773788 0.285764 0.143 Uiso 1 1 calc R U . . .
N1S N 0.7312(8) 0.8627(5) 0.2576(3) 0.113(3) Uani 1 1 d . U . . .
C4S C 0.1785(8) 0.3612(4) 0.3489(4) 0.100(3) Uani 1 1 d . U . . .
H4S1 H 0.145865 0.322495 0.363579 0.15 Uiso 1 1 calc R U . . .
H4S2 H 0.252161 0.360656 0.356158 0.15 Uiso 1 1 calc R U . . .
H4S3 H 0.167268 0.358559 0.315486 0.15 Uiso 1 1 calc R 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
Mn1 O3 2.151(3) . ?
Mn1 O5 2.154(3) . ?
Mn1 O2 2.160(3) . ?
Mn1 O1 2.170(3) . ?
Mn1 O4 2.187(3) . ?
Mn1 O6 2.207(3) . ?
Mn2 Cl4 2.3476(15) . ?
Mn2 Cl1 2.3730(13) . ?
Mn2 Cl2 2.3806(14) . ?
Mn2 Cl3 2.3868(14) . ?
P5 O5 1.500(3) . ?
P5 C64 1.791(5) . ?
P5 C70 1.802(4) . ?
P5 C51 1.818(4) . ?
P4 O4 1.502(3) . ?
P4 C33 1.798(4) . ?
P4 C27 1.804(4) . ?
P4 C26 1.817(4) . ?
P2 O2 1.491(3) . ?
P2 C8 1.796(4) . ?
P2 C2 1.796(4) . ?
P2 C1 1.812(4) . ?
P3 O3 1.497(3) . ?
P3 C45 1.791(4) . ?
P3 C26 1.802(4) . ?
P3 C39 1.808(4) . ?
P6 O6 1.497(3) . ?
P6 C52 1.802(4) . ?
P6 C51 1.803(4) . ?
P6 C58 1.804(5) . ?
P1 O1 1.494(3) . ?
P1 C20 1.803(4) . ?
P1 C14 1.810(5) . ?
P1 C1 1.816(4) . ?
C38 C37 1.385(6) . ?
C38 C33 1.396(6) . ?
C45 C50 1.393(6) . ?
C45 C46 1.395(6) . ?
C33 C34 1.380(6) . ?
C8 C13 1.386(7) . ?
C8 C9 1.389(6) . ?
C39 C44 1.389(6) . ?
C39 C40 1.392(6) . ?
C52 C57 1.393(7) . ?
C52 C53 1.400(6) . ?
C27 C32 1.389(6) . ?
C27 C28 1.389(6) . ?
C34 C35 1.379(6) . ?
C2 C7 1.376(7) . ?
C2 C3 1.393(7) . ?
C44 C43 1.382(7) . ?
C70 C71 1.385(6) . ?
C70 C75 1.388(7) . ?
N2S C3S 1.073(8) . ?
C58 C63 1.392(7) . ?
C58 C59 1.396(7) . ?
C64 C69 1.385(7) . ?
C64 C65 1.392(7) . ?
C37 C36 1.379(7) . ?
C20 C25 1.384(7) . ?
C20 C21 1.388(7) . ?
C35 C36 1.377(6) . ?
C13 C12 1.381(7) . ?
C30 C31 1.373(7) . ?
C30 C29 1.383(7) . ?
C32 C31 1.385(7) . ?
C50 C49 1.389(6) . ?
C46 C47 1.393(7) . ?
C28 C29 1.372(7) . ?
C14 C15 1.382(7) . ?
C14 C19 1.397(7) . ?
C71 C72 1.387(6) . ?
C9 C10 1.385(7) . ?
C59 C60 1.387(7) . ?
C57 C56 1.390(7) . ?
C40 C41 1.390(7) . ?
C25 C24 1.377(7) . ?
C3 C4 1.384(7) . ?
C49 C48 1.377(7) . ?
C21 C22 1.386(7) . ?
C72 C73 1.381(7) . ?
C43 C42 1.377(7) . ?
C47 C48 1.383(7) . ?
C73 C74 1.386(8) . ?
C63 C62 1.382(7) . ?
C75 C74 1.385(7) . ?
C56 C55 1.392(7) . ?
C15 C16 1.392(7) . ?
C23 C22 1.378(8) . ?
C23 C24 1.384(8) . ?
C53 C54 1.380(7) . ?
C61 C60 1.376(8) . ?
C61 C62 1.380(8) . ?
C65 C66 1.375(8) . ?
C12 C11 1.375(8) . ?
C10 C11 1.386(8) . ?
C19 C18 1.374(8) . ?
C69 C68 1.377(8) . ?
C55 C54 1.385(8) . ?
C41 C42 1.374(8) . ?
C7 C6 1.375(7) . ?
C4 C5 1.369(7) . ?
C5 C6 1.380(8) . ?
C16 C17 1.376(8) . ?
C17 C18 1.382(9) . ?
C66 C67 1.366(9) . ?
C67 C68 1.364(9) . ?
C3S C4S 1.457(11) . ?
C1S N1S 1.152(12) . ?
C1S C2S 1.546(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O5 90.38(11) . . ?
O3 Mn1 O2 90.57(11) . . ?
O5 Mn1 O2 94.28(11) . . ?
O3 Mn1 O1 89.61(12) . . ?
O5 Mn1 O1 176.12(12) . . ?
O2 Mn1 O1 89.60(11) . . ?
O3 Mn1 O4 90.07(11) . . ?
O5 Mn1 O4 90.87(11) . . ?
O2 Mn1 O4 174.80(11) . . ?
O1 Mn1 O4 85.25(11) . . ?
O3 Mn1 O6 179.96(15) . . ?
O5 Mn1 O6 89.66(11) . . ?
O2 Mn1 O6 89.41(11) . . ?
O1 Mn1 O6 90.36(12) . . ?
O4 Mn1 O6 89.95(11) . . ?
Cl4 Mn2 Cl1 116.14(6) . . ?
Cl4 Mn2 Cl2 106.73(6) . . ?
Cl1 Mn2 Cl2 102.25(5) . . ?
Cl4 Mn2 Cl3 106.83(6) . . ?
Cl1 Mn2 Cl3 109.62(5) . . ?
Cl2 Mn2 Cl3 115.54(5) . . ?
O5 P5 C64 111.49(19) . . ?
O5 P5 C70 112.63(19) . . ?
C64 P5 C70 108.0(2) . . ?
O5 P5 C51 110.76(19) . . ?
C64 P5 C51 106.7(2) . . ?
C70 P5 C51 107.1(2) . . ?
O4 P4 C33 110.56(18) . . ?
O4 P4 C27 113.46(19) . . ?
C33 P4 C27 107.67(19) . . ?
O4 P4 C26 113.05(18) . . ?
C33 P4 C26 106.54(19) . . ?
C27 P4 C26 105.11(19) . . ?
O2 P2 C8 112.2(2) . . ?
O2 P2 C2 113.32(19) . . ?
C8 P2 C2 106.2(2) . . ?
O2 P2 C1 111.62(19) . . ?
C8 P2 C1 107.5(2) . . ?
C2 P2 C1 105.6(2) . . ?
O3 P3 C45 111.19(19) . . ?
O3 P3 C26 112.30(18) . . ?
C45 P3 C26 108.0(2) . . ?
O3 P3 C39 109.85(19) . . ?
C45 P3 C39 109.7(2) . . ?
C26 P3 C39 105.7(2) . . ?
O6 P6 C52 112.3(2) . . ?
O6 P6 C51 112.46(19) . . ?
C52 P6 C51 105.4(2) . . ?
O6 P6 C58 110.8(2) . . ?
C52 P6 C58 106.5(2) . . ?
C51 P6 C58 109.1(2) . . ?
O1 P1 C20 109.6(2) . . ?
O1 P1 C14 111.0(2) . . ?
C20 P1 C14 110.1(2) . . ?
O1 P1 C1 112.23(18) . . ?
C20 P1 C1 109.7(2) . . ?
C14 P1 C1 104.1(2) . . ?
P4 O4 Mn1 129.83(17) . . ?
P5 O5 Mn1 130.23(18) . . ?
P2 O2 Mn1 131.70(18) . . ?
P3 O3 Mn1 130.14(18) . . ?
P6 O6 Mn1 128.82(18) . . ?
P1 O1 Mn1 130.70(18) . . ?
P3 C26 P4 113.9(2) . . ?
C37 C38 C33 119.4(4) . . ?
C50 C45 C46 119.8(4) . . ?
C50 C45 P3 122.6(3) . . ?
C46 C45 P3 117.7(3) . . ?
C34 C33 C38 120.7(4) . . ?
C34 C33 P4 121.6(3) . . ?
C38 C33 P4 117.6(3) . . ?
P6 C51 P5 114.2(2) . . ?
P2 C1 P1 115.3(2) . . ?
C13 C8 C9 120.2(4) . . ?
C13 C8 P2 118.5(3) . . ?
C9 C8 P2 121.2(4) . . ?
C44 C39 C40 120.1(4) . . ?
C44 C39 P3 117.0(3) . . ?
C40 C39 P3 122.9(4) . . ?
C57 C52 C53 119.6(4) . . ?
C57 C52 P6 121.6(3) . . ?
C53 C52 P6 118.7(4) . . ?
C32 C27 C28 119.6(4) . . ?
C32 C27 P4 122.9(3) . . ?
C28 C27 P4 117.5(3) . . ?
C35 C34 C33 119.2(4) . . ?
C7 C2 C3 118.9(4) . . ?
C7 C2 P2 124.4(4) . . ?
C3 C2 P2 116.7(3) . . ?
C43 C44 C39 120.1(4) . . ?
C71 C70 C75 118.8(4) . . ?
C71 C70 P5 122.4(4) . . ?
C75 C70 P5 118.5(4) . . ?
C63 C58 C59 120.0(4) . . ?
C63 C58 P6 118.4(3) . . ?
C59 C58 P6 121.6(4) . . ?
C69 C64 C65 119.8(5) . . ?
C69 C64 P5 119.5(4) . . ?
C65 C64 P5 120.6(4) . . ?
C36 C37 C38 119.4(4) . . ?
C25 C20 C21 119.7(4) . . ?
C25 C20 P1 117.8(3) . . ?
C21 C20 P1 122.5(4) . . ?
C36 C35 C34 120.3(4) . . ?
C12 C13 C8 119.6(5) . . ?
C31 C30 C29 119.8(4) . . ?
C31 C32 C27 119.5(4) . . ?
C49 C50 C45 119.9(4) . . ?
C35 C36 C37 120.9(4) . . ?
C47 C46 C45 119.8(4) . . ?
C29 C28 C27 120.2(4) . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 P1 123.3(4) . . ?
C19 C14 P1 117.4(4) . . ?
C70 C71 C72 120.7(4) . . ?
C10 C9 C8 119.8(5) . . ?
C28 C29 C30 120.2(5) . . ?
C30 C31 C32 120.6(4) . . ?
C60 C59 C58 119.2(5) . . ?
C56 C57 C52 120.1(4) . . ?
C41 C40 C39 118.8(5) . . ?
C24 C25 C20 120.4(5) . . ?
C4 C3 C2 120.4(5) . . ?
C48 C49 C50 119.9(5) . . ?
C22 C21 C20 119.4(5) . . ?
C73 C72 C71 119.7(5) . . ?
C42 C43 C44 120.0(5) . . ?
C48 C47 C46 119.6(5) . . ?
C72 C73 C74 120.4(5) . . ?
C62 C63 C58 120.1(5) . . ?
C74 C75 C70 121.1(5) . . ?
C57 C56 C55 119.7(5) . . ?
C14 C15 C16 120.1(5) . . ?
C22 C23 C24 119.5(5) . . ?
C54 C53 C52 120.1(5) . . ?
C60 C61 C62 120.8(5) . . ?
C66 C65 C64 119.4(5) . . ?
C11 C12 C13 120.2(5) . . ?
C9 C10 C11 119.5(5) . . ?
C18 C19 C14 120.2(5) . . ?
C23 C22 C21 120.8(5) . . ?
C68 C69 C64 119.4(5) . . ?
C54 C55 C56 120.3(5) . . ?
C42 C41 C40 120.9(5) . . ?
C41 C42 C43 120.1(5) . . ?
C75 C74 C73 119.3(5) . . ?
C61 C62 C63 119.6(5) . . ?
C61 C60 C59 120.3(5) . . ?
C49 C48 C47 120.9(5) . . ?
C25 C24 C23 120.2(5) . . ?
C6 C7 C2 120.5(5) . . ?
C5 C4 C3 120.0(5) . . ?
C4 C5 C6 119.8(5) . . ?
C17 C16 C15 120.1(5) . . ?
C53 C54 C55 120.2(5) . . ?
C16 C17 C18 119.9(5) . . ?
C12 C11 C10 120.6(5) . . ?
C19 C18 C17 120.4(5) . . ?
C67 C66 C65 120.4(5) . . ?
C68 C67 C66 120.4(5) . . ?
C67 C68 C69 120.6(6) . . ?
C7 C6 C5 120.4(5) . . ?
N2S C3S C4S 177.3(8) . . ?
N1S C1S C2S 176.6(9) . . ?


# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2431595'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-03-17 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2025-03-17T19:24:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2(C26 H24 Cl2 O2 P2 Zn), O'
_chemical_formula_sum            'C52 H48 Cl4 O5 P4 Zn2'
_chemical_formula_weight         1149.36

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_Int_Tables_number      148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.4176(14)
_cell_length_b                   26.4176(14)
_cell_length_c                   20.5907(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12444.8(17)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66417
_cell_measurement_theta_min      2.555
_cell_measurement_theta_max      26.393
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5292

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'


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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_number            66417
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.555
_diffrn_reflns_theta_max         26.393
_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             5659
_reflns_number_gt                5040
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+192.7475P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5659
_refine_ls_number_parameters     310
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.034
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.131

#----------------------------------------------------------------------------#
#                   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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
Zn1 Zn 0.35144(3) 0.46124(3) 0.87345(3) 0.01652(17) Uani 1 1 d . . . . .
Cl1 Cl 0.26636(6) 0.39236(6) 0.91386(6) 0.0253(3) Uani 1 1 d . . . . .
P2 P 0.42293(5) 0.40924(5) 0.79879(6) 0.0116(3) Uani 1 1 d . . . . .
P1 P 0.35716(5) 0.45400(6) 0.72088(6) 0.0129(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39803(7) 0.54559(7) 0.92538(7) 0.0350(4) Uani 1 1 d . . . . .
O1 O 0.34128(15) 0.47593(16) 0.78077(16) 0.0177(7) Uani 1 1 d . . . . .
O2 O 0.39914(15) 0.42266(15) 0.85893(16) 0.0161(7) Uani 1 1 d . . . . .
C21 C 0.3791(2) 0.3336(2) 0.7764(2) 0.0139(10) Uani 1 1 d . . . . .
C1 C 0.4271(2) 0.4568(2) 0.7317(2) 0.0127(9) Uani 1 1 d . . . . .
H1 H 0.437611 0.443765 0.690773 0.015 Uiso 1 1 calc R U . . .
C10 C 0.2500(2) 0.3554(2) 0.7381(2) 0.0193(11) Uani 1 1 d . . . . .
H10 H 0.244417 0.376273 0.772286 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3982(2) 0.5051(2) 0.5983(3) 0.0219(11) Uani 1 1 d . . . . .
H4 H 0.422737 0.488396 0.598495 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4743(2) 0.5205(2) 0.7468(3) 0.0178(10) Uani 1 1 d . . . . .
H2A H 0.512147 0.522689 0.752725 0.027 Uiso 1 1 calc R U . . .
H2B H 0.476864 0.545767 0.710602 0.027 Uiso 1 1 calc R U . . .
H2C H 0.463779 0.533412 0.786586 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4957(2) 0.4219(2) 0.8134(2) 0.0145(10) Uani 1 1 d . . . . .
C23 C 0.2919(2) 0.2412(2) 0.7921(3) 0.0222(11) Uani 1 1 d . . . . .
H23 H 0.256042 0.217619 0.814172 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3013(2) 0.3813(2) 0.7017(2) 0.0153(10) Uani 1 1 d . . . . .
C22 C 0.3258(2) 0.2995(2) 0.8079(2) 0.0178(10) Uani 1 1 d . . . . .
H22 H 0.312977 0.316386 0.84006 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3636(2) 0.4983(2) 0.6520(2) 0.0174(10) Uani 1 1 d . . . . .
C26 C 0.3972(2) 0.3092(2) 0.7286(3) 0.0185(10) Uani 1 1 d . . . . .
H26 H 0.433452 0.332482 0.707075 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3083(2) 0.3501(2) 0.6509(2) 0.0189(11) Uani 1 1 d . . . . .
H14 H 0.342937 0.367831 0.625479 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5336(2) 0.4286(2) 0.7630(3) 0.0214(11) Uani 1 1 d . . . . .
H20 H 0.522507 0.428544 0.719088 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2069(2) 0.2982(3) 0.7234(3) 0.0264(13) Uani 1 1 d . . . . .
H11 H 0.171557 0.28016 0.747662 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5124(2) 0.4233(2) 0.8777(3) 0.0219(11) Uani 1 1 d . . . . .
H16 H 0.48677 0.41994 0.91188 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3097(2) 0.2166(2) 0.7441(3) 0.0259(12) Uani 1 1 d . . . . .
H24 H 0.285993 0.176492 0.733216 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2648(2) 0.2934(2) 0.6378(3) 0.0253(12) Uani 1 1 d . . . . .
H13 H 0.269378 0.272083 0.603312 0.03 Uiso 1 1 calc R U . . .
C25 C 0.3625(2) 0.2509(2) 0.7121(3) 0.0242(12) Uani 1 1 d . . . . .
H25 H 0.374741 0.234307 0.678978 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5878(2) 0.4355(2) 0.7779(3) 0.0258(12) Uani 1 1 d . . . . .
H19 H 0.613847 0.43959 0.7439 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2148(2) 0.2681(2) 0.6750(3) 0.0255(13) Uani 1 1 d . . . . .
H12 H 0.185322 0.228845 0.666673 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3275(2) 0.5232(2) 0.6518(3) 0.0249(12) Uani 1 1 d . . . . .
H8 H 0.304372 0.519642 0.688679 0.03 Uiso 1 1 calc R U . . .
C17 C 0.5667(3) 0.4297(2) 0.8916(3) 0.0286(13) Uani 1 1 d . . . . .
H17 H 0.578006 0.42936 0.935372 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3973(3) 0.5361(3) 0.5446(3) 0.0318(14) Uani 1 1 d . . . . .
H5 H 0.421527 0.541154 0.508258 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6041(2) 0.4364(2) 0.8413(3) 0.0284(13) Uani 1 1 d . . . . .
H18 H 0.641714 0.441712 0.850742 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3262(3) 0.5529(3) 0.5970(3) 0.0393(16) Uani 1 1 d . . . . .
H7 H 0.300971 0.568864 0.595932 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3609(3) 0.5597(3) 0.5440(3) 0.0418(17) Uani 1 1 d . . . . .
H6 H 0.359861 0.580585 0.50697 0.05 Uiso 1 1 calc R U . . .
O1S O 0.6033(8) 0.4011(8) 0.6260(7) 0.085(5) Uani 0.375 1 d . U P . .
O2S O 0.666667 0.333333 0.640(3) 0.139(18) Uani 0.375 3 d S T P . .



#----------------------------------------------------------------------------#
#                   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
Zn1 O1 1.992(3) . ?
Zn1 O2 2.000(3) . ?
Zn1 Cl2 2.2092(16) . ?
Zn1 Cl1 2.2283(14) . ?
P2 O2 1.509(3) . ?
P2 C21 1.799(5) . ?
P2 C15 1.805(5) . ?
P2 C1 1.832(5) . ?
P1 O1 1.508(4) . ?
P1 C9 1.785(5) . ?
P1 C3 1.793(5) . ?
P1 C1 1.826(5) . ?
C21 C26 1.387(7) . ?
C21 C22 1.395(7) . ?
C1 C2 1.545(7) . ?
C10 C9 1.393(7) . ?
C10 C11 1.397(8) . ?
C4 C5 1.384(8) . ?
C4 C3 1.387(7) . ?
C15 C16 1.389(7) . ?
C15 C20 1.390(7) . ?
C23 C22 1.380(8) . ?
C23 C24 1.386(8) . ?
C9 C14 1.399(7) . ?
C3 C8 1.401(7) . ?
C26 C25 1.383(8) . ?
C14 C13 1.385(7) . ?
C20 C19 1.384(7) . ?
C11 C12 1.354(9) . ?
C16 C17 1.389(8) . ?
C24 C25 1.392(8) . ?
C13 C12 1.378(8) . ?
C19 C18 1.372(9) . ?
C8 C7 1.386(8) . ?
C17 C18 1.381(9) . ?
C5 C6 1.381(10) . ?
C7 C6 1.379(10) . ?

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 Zn1 O2 97.85(14) . . ?
O1 Zn1 Cl2 109.18(12) . . ?
O2 Zn1 Cl2 114.28(11) . . ?
O1 Zn1 Cl1 109.73(11) . . ?
O2 Zn1 Cl1 105.96(11) . . ?
Cl2 Zn1 Cl1 117.95(6) . . ?
O2 P2 C21 111.1(2) . . ?
O2 P2 C15 110.5(2) . . ?
C21 P2 C15 106.5(2) . . ?
O2 P2 C1 110.3(2) . . ?
C21 P2 C1 110.6(2) . . ?
C15 P2 C1 107.8(2) . . ?
O1 P1 C9 110.8(2) . . ?
O1 P1 C3 110.5(2) . . ?
C9 P1 C3 106.6(2) . . ?
O1 P1 C1 110.8(2) . . ?
C9 P1 C1 110.2(2) . . ?
C3 P1 C1 107.9(2) . . ?
P1 O1 Zn1 128.2(2) . . ?
P2 O2 Zn1 133.2(2) . . ?
C26 C21 C22 120.1(5) . . ?
C26 C21 P2 121.3(4) . . ?
C22 C21 P2 118.6(4) . . ?
C2 C1 P1 108.5(3) . . ?
C2 C1 P2 109.5(3) . . ?
P1 C1 P2 110.6(2) . . ?
C9 C10 C11 118.8(5) . . ?
C5 C4 C3 120.5(5) . . ?
C16 C15 C20 120.6(5) . . ?
C16 C15 P2 117.3(4) . . ?
C20 C15 P2 122.1(4) . . ?
C22 C23 C24 120.6(5) . . ?
C10 C9 C14 119.7(5) . . ?
C10 C9 P1 119.1(4) . . ?
C14 C9 P1 121.2(4) . . ?
C23 C22 C21 119.5(5) . . ?
C4 C3 C8 119.7(5) . . ?
C4 C3 P1 123.8(4) . . ?
C8 C3 P1 116.3(4) . . ?
C25 C26 C21 120.1(5) . . ?
C13 C14 C9 120.1(5) . . ?
C19 C20 C15 118.8(5) . . ?
C12 C11 C10 120.9(5) . . ?
C15 C16 C17 119.7(5) . . ?
C23 C24 C25 119.8(5) . . ?
C12 C13 C14 119.5(5) . . ?
C26 C25 C24 119.9(5) . . ?
C18 C19 C20 120.7(5) . . ?
C11 C12 C13 121.1(5) . . ?
C7 C8 C3 118.9(6) . . ?
C18 C17 C16 119.4(6) . . ?
C6 C5 C4 119.7(6) . . ?
C19 C18 C17 120.8(5) . . ?
C6 C7 C8 120.9(6) . . ?
C7 C6 C5 120.2(6) . . ?

####################################################################### 
# 
# 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_compound_1_330K
_database_code_depnum_ccdc_archive 'CCDC 2328048'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2022-12-06T17:10:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Mn O6 P6, Cl4 Mn'
_chemical_formula_sum            'C78 H72 Cl4 Mn2 O6 P6'
_chemical_formula_weight         1542.85
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   11.4017(7)
_cell_length_b                   27.3917(17)
_cell_length_c                   25.2074(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.877(2)
_cell_angle_gamma                90
_cell_volume                     7755.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    330(2)
_cell_measurement_reflns_used    42207
_cell_measurement_theta_min      2.214
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6640
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      330(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_number            42207
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_fraction_full    0.98
_reflns_Friedel_fraction_max     0.98
_reflns_Friedel_coverage         0.981
_reflns_number_total             13554
_reflns_number_gt                12789
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0561P)²+10.7383P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13554
_refine_ls_number_parameters     865
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5778 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.063(5)
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'

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 0.45666(6) 0.63929(3) 0.52829(3) 0.02747(17) Uani 1 1 d . . . . .
Mn2 Mn 0.73639(9) 0.38109(4) 0.73548(4) 0.0494(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6680(2) 0.30756(7) 0.76898(8) 0.0678(5) Uani 1 1 d . . . . .
P3 P 0.51993(12) 0.71185(5) 0.64421(5) 0.0319(3) Uani 1 1 d . . . . .
P1 P 0.64905(12) 0.68880(5) 0.44968(5) 0.0327(3) Uani 1 1 d . . . . .
P6 P 0.63962(12) 0.54000(5) 0.57445(6) 0.0364(3) Uani 1 1 d . . . . .
P2 P 0.40908(12) 0.65898(6) 0.39230(5) 0.0346(3) Uani 1 1 d . . . . .
Cl3 Cl 0.56813(18) 0.41010(8) 0.67542(9) 0.0736(6) Uani 1 1 d . . . . .
P5 P 0.37736(11) 0.52167(5) 0.54398(6) 0.0317(3) Uani 1 1 d . . . . .
Cl4 Cl 0.88363(18) 0.36514(8) 0.68201(9) 0.0691(5) Uani 1 1 d . . . . .
P4 P 0.27493(12) 0.71763(5) 0.58190(6) 0.0321(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8096(3) 0.43216(10) 0.80796(9) 0.0924(7) Uani 1 1 d . . . . .
O3 O 0.5216(3) 0.66649(14) 0.61148(15) 0.0351(8) Uani 1 1 d . . . . .
O2 O 0.3764(3) 0.63992(15) 0.44349(15) 0.0389(9) Uani 1 1 d . . . . .
O1 O 0.5922(4) 0.68496(14) 0.49894(15) 0.0371(8) Uani 1 1 d . . . . .
O5 O 0.3485(3) 0.57518(13) 0.53865(15) 0.0355(8) Uani 1 1 d . . . . .
O4 O 0.3063(3) 0.68487(14) 0.53852(15) 0.0379(9) Uani 1 1 d . . . . .
O6 O 0.6047(3) 0.58540(13) 0.54253(16) 0.0382(9) Uani 1 1 d . . . . .
C28 C 0.4447(6) 0.7855(2) 0.5705(3) 0.0490(15) Uani 1 1 d . . . . .
H28A H 0.512009 0.804564 0.586852 0.074 Uiso 1 1 calc R U . . .
H28B H 0.467177 0.765183 0.54291 0.074 Uiso 1 1 calc R U . . .
H28C H 0.381435 0.806948 0.554916 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6906(9) 0.7681(3) 0.3842(3) 0.074(2) Uani 1 1 d . . . . .
H10 H 0.705057 0.745417 0.358618 0.089 Uiso 1 1 calc R U . . .
C46 C 0.1802(7) 0.7084(3) 0.6762(3) 0.0586(18) Uani 1 1 d . . . . .
H46 H 0.171437 0.742162 0.675182 0.07 Uiso 1 1 calc R U . . .
C21 C 0.3698(5) 0.7222(2) 0.3800(3) 0.0453(14) Uani 1 1 d . . . . .
C27 C 0.4026(5) 0.7536(2) 0.6132(2) 0.0342(11) Uani 1 1 d . . . . .
H27 H 0.37901 0.774556 0.64106 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6587(5) 0.7525(2) 0.4312(2) 0.0393(13) Uani 1 1 d . . . . .
C4 C 0.8498(6) 0.6511(2) 0.5115(3) 0.0512(16) Uani 1 1 d . . . . .
H4 H 0.809147 0.655728 0.540148 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4834(6) 0.5330(3) 0.6482(3) 0.0508(15) Uani 1 1 d . . . . .
H54A H 0.41466 0.517253 0.657647 0.076 Uiso 1 1 calc R U . . .
H54B H 0.550643 0.527804 0.676227 0.076 Uiso 1 1 calc R U . . .
H54C H 0.468442 0.567436 0.643941 0.076 Uiso 1 1 calc R U . . .
C55 C 0.3941(5) 0.4950(2) 0.4803(2) 0.0422(14) Uani 1 1 d . . . . .
C42 C 0.2334(6) 0.6350(2) 0.6362(3) 0.0526(16) Uani 1 1 d . . . . .
H42 H 0.261791 0.618996 0.608395 0.063 Uiso 1 1 calc R U . . .
C68 C 0.7267(7) 0.4481(3) 0.5520(4) 0.071(2) Uani 1 1 d . . . . .
H68 H 0.69679 0.436319 0.5816 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5005(5) 0.6990(3) 0.7121(2) 0.0447(14) Uani 1 1 d . . . . .
C53 C 0.5096(5) 0.51167(19) 0.5951(2) 0.0333(11) Uani 1 1 d . . . . .
H53 H 0.523628 0.476497 0.599568 0.04 Uiso 1 1 calc R U . . .
C2 C 0.6017(6) 0.5986(2) 0.4021(3) 0.0501(15) Uani 1 1 d . . . . .
H2A H 0.685656 0.59452 0.402936 0.075 Uiso 1 1 calc R U . . .
H2B H 0.581375 0.587538 0.435475 0.075 Uiso 1 1 calc R U . . .
H2C H 0.558617 0.57976 0.372935 0.075 Uiso 1 1 calc R U . . .
C56 C 0.3421(8) 0.5186(3) 0.4345(3) 0.067(2) Uani 1 1 d . . . . .
H56 H 0.302671 0.54807 0.436597 0.081 Uiso 1 1 calc R U . . .
C1 C 0.5687(5) 0.6529(2) 0.3937(2) 0.0341(11) Uani 1 1 d . . . . .
H1 H 0.589192 0.664411 0.359644 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7015(10) 0.8173(4) 0.3746(4) 0.087(3) Uani 1 1 d . . . . .
H11 H 0.726909 0.827586 0.343314 0.104 Uiso 1 1 calc R U . . .
C35 C 0.6599(5) 0.7440(2) 0.6503(2) 0.0372(12) Uani 1 1 d . . . . .
C74 C 0.7678(7) 0.6008(3) 0.6483(4) 0.070(2) Uani 1 1 d . . . . .
H74 H 0.735544 0.62552 0.624923 0.084 Uiso 1 1 calc R U . . .
C45 C 0.1508(8) 0.6817(4) 0.7186(3) 0.077(2) Uani 1 1 d . . . . .
H45 H 0.123312 0.697581 0.746624 0.093 Uiso 1 1 calc R U . . .
C30 C 0.4602(7) 0.7334(3) 0.7451(3) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.434992 0.763903 0.731472 0.079 Uiso 1 1 calc R U . . .
C47 C 0.1606(5) 0.7603(2) 0.5539(2) 0.0391(13) Uani 1 1 d . . . . .
C73 C 0.7424(5) 0.5532(3) 0.6355(3) 0.0522(17) Uani 1 1 d . . . . .
C72 C 0.7593(7) 0.5131(3) 0.4938(4) 0.066(2) Uani 1 1 d . . . . .
H72 H 0.751979 0.546026 0.484656 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5319(7) 0.6534(3) 0.7324(3) 0.0593(18) Uani 1 1 d . . . . .
H34 H 0.555681 0.629434 0.710344 0.071 Uiso 1 1 calc R U . . .
C38 C 0.8800(7) 0.7882(3) 0.6583(4) 0.073(2) Uani 1 1 d . . . . .
H38 H 0.954973 0.802475 0.661599 0.087 Uiso 1 1 calc R U . . .
C67 C 0.7123(5) 0.4966(2) 0.5378(3) 0.0473(15) Uani 1 1 d . . . . .
C14 C 0.6408(7) 0.7869(3) 0.4690(3) 0.0622(19) Uani 1 1 d . . . . .
H14 H 0.622734 0.776739 0.501833 0.075 Uiso 1 1 calc R U . . .
C41 C 0.2233(5) 0.6840(2) 0.6350(2) 0.0403(13) Uani 1 1 d . . . . .
C3 C 0.7984(5) 0.6640(2) 0.4609(2) 0.0410(13) Uani 1 1 d . . . . .
C65 C 0.0622(8) 0.4866(4) 0.5856(5) 0.097(3) Uani 1 1 d . . . . .
H65 H -0.009924 0.502215 0.58628 0.117 Uiso 1 1 calc R U . . .
C66 C 0.1528(6) 0.5112(3) 0.5686(4) 0.067(2) Uani 1 1 d . . . . .
H66 H 0.142429 0.543623 0.557732 0.08 Uiso 1 1 calc R U . . .
C15 C 0.3325(5) 0.6252(3) 0.3352(2) 0.0459(15) Uani 1 1 d . . . . .
C44 C 0.1618(9) 0.6323(4) 0.7194(4) 0.078(2) Uani 1 1 d . . . . .
H44 H 0.141828 0.614723 0.748078 0.094 Uiso 1 1 calc R U . . .
C61 C 0.2603(5) 0.4881(2) 0.5676(2) 0.0388(13) Uani 1 1 d . . . . .
C23 C 0.2913(10) 0.7964(3) 0.4099(4) 0.089(3) Uani 1 1 d . . . . .
H23 H 0.259861 0.814001 0.435768 0.107 Uiso 1 1 calc R U . . .
C6 C 1.0232(7) 0.6247(3) 0.4789(5) 0.082(3) Uani 1 1 d . . . . .
H6 H 1.100252 0.61234 0.485051 0.098 Uiso 1 1 calc R U . . .
C70 C 0.8275(10) 0.4330(4) 0.4790(6) 0.108(4) Uani 1 1 d . . . . .
H70 H 0.864716 0.411303 0.45886 0.13 Uiso 1 1 calc R U . . .
C48 C 0.1370(6) 0.8026(2) 0.5806(3) 0.0515(16) Uani 1 1 d . . . . .
H48 H 0.183527 0.811027 0.613276 0.062 Uiso 1 1 calc R U . . .
C43 C 0.2025(9) 0.6080(3) 0.6781(4) 0.077(2) Uani 1 1 d . . . . .
H43 H 0.208852 0.574107 0.678436 0.092 Uiso 1 1 calc R U . . .
C49 C 0.0429(7) 0.8321(3) 0.5576(4) 0.065(2) Uani 1 1 d . . . . .
H49 H 0.025232 0.860188 0.575371 0.078 Uiso 1 1 calc R U . . .
C52 C 0.0929(6) 0.7484(2) 0.5047(3) 0.0509(15) Uani 1 1 d . . . . .
H52 H 0.109578 0.720397 0.486517 0.061 Uiso 1 1 calc R U . . .
C64 C 0.0772(8) 0.4385(4) 0.6020(4) 0.086(3) Uani 1 1 d . . . . .
H64 H 0.014307 0.42163 0.612553 0.103 Uiso 1 1 calc R U . . .
C22 C 0.3206(7) 0.7476(3) 0.4179(3) 0.0633(19) Uani 1 1 d . . . . .
H22 H 0.307045 0.731965 0.449024 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3861(7) 0.6057(3) 0.2940(3) 0.0586(18) Uani 1 1 d . . . . .
H16 H 0.466942 0.610214 0.294095 0.07 Uiso 1 1 calc R U . . .
C37 C 0.8455(8) 0.7547(4) 0.6193(4) 0.084(3) Uani 1 1 d . . . . .
H37 H 0.896046 0.746654 0.595337 0.101 Uiso 1 1 calc R U . . .
C26 C 0.3892(9) 0.7447(4) 0.3336(4) 0.086(3) Uani 1 1 d . . . . .
H26 H 0.4209 0.727621 0.307434 0.103 Uiso 1 1 calc R U . . .
C69 C 0.7857(9) 0.4170(3) 0.5221(6) 0.107(4) Uani 1 1 d . . . . .
H69 H 0.796347 0.384434 0.5323 0.128 Uiso 1 1 calc R U . . .
C13 C 0.6495(9) 0.8367(3) 0.4585(4) 0.079(3) Uani 1 1 d . . . . .
H13 H 0.637722 0.859716 0.484179 0.095 Uiso 1 1 calc R U . . .
C36 C 0.7345(6) 0.7321(3) 0.6148(3) 0.0593(18) Uani 1 1 d . . . . .
H36 H 0.711118 0.709055 0.587963 0.071 Uiso 1 1 calc R U . . .
C40 C 0.6945(8) 0.7784(4) 0.6891(3) 0.080(3) Uani 1 1 d . . . . .
H40 H 0.644739 0.786818 0.713266 0.096 Uiso 1 1 calc R U . . .
C8 C 0.8598(7) 0.6578(4) 0.4185(3) 0.071(2) Uani 1 1 d . . . . .
H8 H 0.826697 0.667877 0.383933 0.085 Uiso 1 1 calc R U . . .
C7 C 0.9713(8) 0.6365(4) 0.4285(5) 0.088(3) Uani 1 1 d . . . . .
H7 H 1.011041 0.630185 0.399978 0.106 Uiso 1 1 calc R U . . .
C60 C 0.4506(8) 0.4510(3) 0.4759(3) 0.065(2) Uani 1 1 d . . . . .
H60 H 0.484393 0.433949 0.506675 0.078 Uiso 1 1 calc R U . . .
C50 C -0.0243(7) 0.8199(3) 0.5088(4) 0.075(3) Uani 1 1 d . . . . .
H50 H -0.086802 0.840076 0.493791 0.09 Uiso 1 1 calc R U . . .
C57 C 0.3488(11) 0.4980(3) 0.3849(3) 0.094(3) Uani 1 1 d . . . . .
H57 H 0.314812 0.514259 0.353615 0.113 Uiso 1 1 calc R U . . .
C20 C 0.2138(7) 0.6183(4) 0.3338(3) 0.085(3) Uani 1 1 d . . . . .
H20 H 0.177079 0.631443 0.360783 0.101 Uiso 1 1 calc R U . . .
C31 C 0.4576(9) 0.7222(4) 0.7983(3) 0.087(3) Uani 1 1 d . . . . .
H31 H 0.433442 0.745697 0.820812 0.105 Uiso 1 1 calc R U . . .
C5 C 0.9641(7) 0.6308(3) 0.5205(4) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.999359 0.621451 0.555076 0.089 Uiso 1 1 calc R U . . .
C58 C 0.4036(12) 0.4549(4) 0.3810(4) 0.092(3) Uani 1 1 d . . . . .
H58 H 0.404607 0.440869 0.34745 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4899(9) 0.6772(5) 0.8180(4) 0.095(3) Uani 1 1 d . . . . .
H32 H 0.485945 0.669679 0.853635 0.114 Uiso 1 1 calc R U . . .
C17 C 0.3177(9) 0.5798(4) 0.2536(3) 0.084(3) Uani 1 1 d . . . . .
H17 H 0.353172 0.566045 0.226534 0.101 Uiso 1 1 calc R U . . .
C62 C 0.2738(7) 0.4405(3) 0.5848(3) 0.062(2) Uani 1 1 d . . . . .
H62 H 0.345639 0.42453 0.58445 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3095(10) 0.8181(4) 0.3636(6) 0.102(4) Uani 1 1 d . . . . .
H24 H 0.28678 0.850472 0.356883 0.122 Uiso 1 1 calc R U . . .
C33 C 0.5277(9) 0.6433(4) 0.7859(4) 0.086(3) Uani 1 1 d . . . . .
H33 H 0.551303 0.61271 0.799885 0.103 Uiso 1 1 calc R U . . .
C71 C 0.8161(10) 0.4827(4) 0.4635(5) 0.099(3) Uani 1 1 d . . . . .
H71 H 0.84603 0.494136 0.433765 0.119 Uiso 1 1 calc R U . . .
C12 C 0.6755(8) 0.8508(3) 0.4105(4) 0.076(2) Uani 1 1 d . . . . .
H12 H 0.675447 0.88387 0.401985 0.091 Uiso 1 1 calc R U . . .
C51 C -0.0015(7) 0.7793(3) 0.4825(4) 0.072(2) Uani 1 1 d . . . . .
H51 H -0.048064 0.77157 0.449564 0.087 Uiso 1 1 calc R U . . .
C75 C 0.8415(9) 0.6124(5) 0.6960(4) 0.096(3) Uani 1 1 d . . . . .
H75 H 0.858536 0.644999 0.704267 0.116 Uiso 1 1 calc R U . . .
C76 C 0.8887(9) 0.5780(6) 0.7303(5) 0.110(4) Uani 1 1 d . . . . .
H76 H 0.936499 0.586529 0.762669 0.132 Uiso 1 1 calc R U . . .
C78 C 0.7937(8) 0.5171(4) 0.6697(4) 0.101(4) Uani 1 1 d . . . . .
H78 H 0.779676 0.484459 0.66057 0.121 Uiso 1 1 calc R U . . .
C19 C 0.1471(9) 0.5916(5) 0.2921(4) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.06651 0.586145 0.291907 0.121 Uiso 1 1 calc R U . . .
C63 C 0.1812(9) 0.4161(3) 0.6026(4) 0.082(3) Uani 1 1 d . . . . .
H63 H 0.191762 0.384154 0.615027 0.098 Uiso 1 1 calc R U . . .
C18 C 0.1989(9) 0.5738(4) 0.2525(3) 0.095(4) Uani 1 1 d . . . . .
H18 H 0.153353 0.557162 0.223925 0.113 Uiso 1 1 calc R U . . .
C59 C 0.4564(10) 0.4326(4) 0.4258(5) 0.092(3) Uani 1 1 d . . . . .
H59 H 0.498346 0.403885 0.423006 0.111 Uiso 1 1 calc R U . . .
C39 C 0.8067(10) 0.8009(4) 0.6921(4) 0.095(3) Uani 1 1 d . . . . .
H39 H 0.83004 0.824859 0.717848 0.114 Uiso 1 1 calc R U . . .
C77 C 0.8661(10) 0.5292(6) 0.7176(5) 0.128(6) Uani 1 1 d . . . . .
H77 H 0.899399 0.504837 0.741201 0.153 Uiso 1 1 calc R U . . .
C25 C 0.3600(13) 0.7933(5) 0.3271(5) 0.119(4) Uani 1 1 d . . . . .
H25 H 0.37563 0.80957 0.296642 0.142 Uiso 1 1 calc R 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
Mn1 O4 2.172(4) . ?
Mn1 O2 2.176(4) . ?
Mn1 O5 2.187(4) . ?
Mn1 O1 2.212(4) . ?
Mn1 O6 2.224(4) . ?
Mn1 O3 2.229(4) . ?
Mn2 Cl2 2.339(3) . ?
Mn2 Cl4 2.367(2) . ?
Mn2 Cl1 2.367(2) . ?
Mn2 Cl3 2.368(2) . ?
P3 O3 1.493(4) . ?
P3 C29 1.797(6) . ?
P3 C35 1.807(6) . ?
P3 C27 1.831(6) . ?
P1 O1 1.499(4) . ?
P1 C3 1.810(6) . ?
P1 C9 1.814(6) . ?
P1 C1 1.830(5) . ?
P6 O6 1.498(4) . ?
P6 C67 1.794(7) . ?
P6 C73 1.804(7) . ?
P6 C53 1.826(5) . ?
P2 O2 1.497(4) . ?
P2 C21 1.802(6) . ?
P2 C15 1.805(6) . ?
P2 C1 1.822(5) . ?
P5 O5 1.503(4) . ?
P5 C55 1.802(6) . ?
P5 C61 1.803(6) . ?
P5 C53 1.829(5) . ?
P4 O4 1.504(4) . ?
P4 C47 1.803(6) . ?
P4 C41 1.804(6) . ?
P4 C27 1.822(6) . ?
C28 C27 1.525(8) . ?
C10 C9 1.365(9) . ?
C10 C11 1.379(12) . ?
C46 C45 1.384(11) . ?
C46 C41 1.393(9) . ?
C21 C26 1.375(10) . ?
C21 C22 1.377(10) . ?
C9 C14 1.379(9) . ?
C4 C3 1.358(9) . ?
C4 C5 1.400(11) . ?
C54 C53 1.537(9) . ?
C55 C56 1.366(10) . ?
C55 C60 1.380(10) . ?
C42 C41 1.348(9) . ?
C42 C43 1.384(11) . ?
C68 C67 1.378(9) . ?
C68 C69 1.386(13) . ?
C29 C34 1.375(10) . ?
C29 C30 1.386(10) . ?
C2 C1 1.541(9) . ?
C56 C57 1.387(11) . ?
C11 C12 1.358(14) . ?
C35 C40 1.365(10) . ?
C35 C36 1.376(9) . ?
C74 C73 1.364(11) . ?
C74 C75 1.380(12) . ?
C45 C44 1.357(13) . ?
C30 C31 1.381(11) . ?
C47 C52 1.382(9) . ?
C47 C48 1.389(9) . ?
C73 C78 1.375(11) . ?
C72 C71 1.368(12) . ?
C72 C67 1.387(10) . ?
C34 C33 1.385(11) . ?
C38 C39 1.337(14) . ?
C38 C37 1.353(13) . ?
C14 C13 1.396(11) . ?
C3 C8 1.384(9) . ?
C65 C66 1.363(11) . ?
C65 C64 1.382(14) . ?
C66 C61 1.384(10) . ?
C15 C20 1.362(10) . ?
C15 C16 1.397(9) . ?
C44 C43 1.382(13) . ?
C61 C62 1.374(9) . ?
C23 C24 1.358(15) . ?
C23 C22 1.384(12) . ?
C6 C7 1.344(15) . ?
C6 C5 1.352(14) . ?
C70 C69 1.335(16) . ?
C70 C71 1.414(16) . ?
C48 C49 1.387(10) . ?
C49 C50 1.374(13) . ?
C52 C51 1.407(10) . ?
C64 C63 1.332(14) . ?
C16 C17 1.370(11) . ?
C37 C36 1.396(10) . ?
C26 C25 1.376(16) . ?
C13 C12 1.350(13) . ?
C40 C39 1.411(13) . ?
C8 C7 1.382(13) . ?
C60 C59 1.373(12) . ?
C50 C51 1.343(13) . ?
C57 C58 1.347(15) . ?
C20 C19 1.394(13) . ?
C31 C32 1.356(15) . ?
C58 C59 1.333(15) . ?
C32 C33 1.351(15) . ?
C17 C18 1.361(14) . ?
C62 C63 1.388(11) . ?
C24 C25 1.350(17) . ?
C75 C76 1.330(16) . ?
C76 C77 1.388(19) . ?
C78 C77 1.381(15) . ?
C19 C18 1.338(14) . ?

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
O4 Mn1 O2 84.53(15) . . ?
O4 Mn1 O5 88.55(15) . . ?
O2 Mn1 O5 88.45(15) . . ?
O4 Mn1 O1 109.01(15) . . ?
O2 Mn1 O1 82.38(15) . . ?
O5 Mn1 O1 159.17(14) . . ?
O4 Mn1 O6 162.72(14) . . ?
O2 Mn1 O6 110.08(15) . . ?
O5 Mn1 O6 82.85(14) . . ?
O1 Mn1 O6 82.82(15) . . ?
O4 Mn1 O3 80.65(14) . . ?
O2 Mn1 O3 159.60(15) . . ?
O5 Mn1 O3 105.01(14) . . ?
O1 Mn1 O3 89.27(14) . . ?
O6 Mn1 O3 87.12(14) . . ?
Cl2 Mn2 Cl4 111.25(10) . . ?
Cl2 Mn2 Cl1 109.00(9) . . ?
Cl4 Mn2 Cl1 110.81(8) . . ?
Cl2 Mn2 Cl3 116.12(11) . . ?
Cl4 Mn2 Cl3 105.90(9) . . ?
Cl1 Mn2 Cl3 103.48(9) . . ?
O3 P3 C29 112.3(3) . . ?
O3 P3 C35 111.0(2) . . ?
C29 P3 C35 105.4(3) . . ?
O3 P3 C27 111.2(2) . . ?
C29 P3 C27 109.2(3) . . ?
C35 P3 C27 107.5(3) . . ?
O1 P1 C3 111.9(3) . . ?
O1 P1 C9 109.5(3) . . ?
C3 P1 C9 107.7(3) . . ?
O1 P1 C1 111.7(2) . . ?
C3 P1 C1 104.6(3) . . ?
C9 P1 C1 111.2(3) . . ?
O6 P6 C67 112.2(3) . . ?
O6 P6 C73 111.5(3) . . ?
C67 P6 C73 106.4(3) . . ?
O6 P6 C53 110.6(2) . . ?
C67 P6 C53 109.6(3) . . ?
C73 P6 C53 106.4(3) . . ?
O2 P2 C21 113.1(3) . . ?
O2 P2 C15 110.6(3) . . ?
C21 P2 C15 106.5(3) . . ?
O2 P2 C1 110.3(2) . . ?
C21 P2 C1 108.0(3) . . ?
C15 P2 C1 108.3(3) . . ?
O5 P5 C55 111.7(3) . . ?
O5 P5 C61 111.3(2) . . ?
C55 P5 C61 106.5(3) . . ?
O5 P5 C53 110.5(2) . . ?
C55 P5 C53 111.5(3) . . ?
C61 P5 C53 105.0(3) . . ?
O4 P4 C47 110.4(3) . . ?
O4 P4 C41 112.5(3) . . ?
C47 P4 C41 108.4(3) . . ?
O4 P4 C27 111.4(2) . . ?
C47 P4 C27 106.8(3) . . ?
C41 P4 C27 107.1(3) . . ?
P3 O3 Mn1 139.9(2) . . ?
P2 O2 Mn1 136.4(2) . . ?
P1 O1 Mn1 137.9(2) . . ?
P5 O5 Mn1 132.4(2) . . ?
P4 O4 Mn1 136.1(2) . . ?
P6 O6 Mn1 139.7(2) . . ?
C9 C10 C11 120.2(8) . . ?
C45 C46 C41 119.0(7) . . ?
C26 C21 C22 120.5(7) . . ?
C26 C21 P2 120.3(6) . . ?
C22 C21 P2 119.1(5) . . ?
C28 C27 P4 109.3(4) . . ?
C28 C27 P3 111.4(4) . . ?
P4 C27 P3 108.5(3) . . ?
C10 C9 C14 118.6(7) . . ?
C10 C9 P1 124.1(6) . . ?
C14 C9 P1 117.2(5) . . ?
C3 C4 C5 119.7(7) . . ?
C56 C55 C60 119.1(7) . . ?
C56 C55 P5 117.7(5) . . ?
C60 C55 P5 123.2(5) . . ?
C41 C42 C43 121.2(7) . . ?
C67 C68 C69 119.9(9) . . ?
C34 C29 C30 119.1(6) . . ?
C34 C29 P3 117.7(5) . . ?
C30 C29 P3 123.2(6) . . ?
C54 C53 P6 112.0(4) . . ?
C54 C53 P5 107.2(4) . . ?
P6 C53 P5 110.3(3) . . ?
C55 C56 C57 119.2(8) . . ?
C2 C1 P2 108.1(4) . . ?
C2 C1 P1 109.6(4) . . ?
P2 C1 P1 109.4(3) . . ?
C12 C11 C10 120.5(8) . . ?
C40 C35 C36 119.7(6) . . ?
C40 C35 P3 122.7(5) . . ?
C36 C35 P3 117.6(5) . . ?
C73 C74 C75 119.9(9) . . ?
C44 C45 C46 120.3(8) . . ?
C31 C30 C29 119.8(8) . . ?
C52 C47 C48 120.4(6) . . ?
C52 C47 P4 117.0(5) . . ?
C48 C47 P4 122.6(5) . . ?
C74 C73 C78 119.3(8) . . ?
C74 C73 P6 118.3(6) . . ?
C78 C73 P6 122.3(7) . . ?
C71 C72 C67 122.1(8) . . ?
C29 C34 C33 119.6(8) . . ?
C39 C38 C37 120.2(8) . . ?
C68 C67 C72 118.5(7) . . ?
C68 C67 P6 123.3(6) . . ?
C72 C67 P6 118.1(5) . . ?
C9 C14 C13 120.9(7) . . ?
C42 C41 C46 120.0(6) . . ?
C42 C41 P4 119.2(5) . . ?
C46 C41 P4 120.6(5) . . ?
C4 C3 C8 120.1(6) . . ?
C4 C3 P1 119.1(5) . . ?
C8 C3 P1 120.8(5) . . ?
C66 C65 C64 120.3(8) . . ?
C65 C66 C61 120.0(8) . . ?
C20 C15 C16 119.1(7) . . ?
C20 C15 P2 115.7(6) . . ?
C16 C15 P2 125.1(5) . . ?
C45 C44 C43 120.8(8) . . ?
C62 C61 C66 118.7(6) . . ?
C62 C61 P5 122.6(5) . . ?
C66 C61 P5 118.7(5) . . ?
C24 C23 C22 118.6(9) . . ?
C7 C6 C5 120.5(8) . . ?
C69 C70 C71 120.8(9) . . ?
C49 C48 C47 118.9(7) . . ?
C44 C43 C42 118.6(8) . . ?
C50 C49 C48 120.3(7) . . ?
C47 C52 C51 119.1(7) . . ?
C63 C64 C65 120.5(7) . . ?
C21 C22 C23 120.3(8) . . ?
C17 C16 C15 119.0(7) . . ?
C38 C37 C36 120.5(8) . . ?
C21 C26 C25 117.7(10) . . ?
C70 C69 C68 121.0(9) . . ?
C12 C13 C14 118.9(8) . . ?
C35 C36 C37 119.6(7) . . ?
C35 C40 C39 119.2(8) . . ?
C7 C8 C3 118.8(8) . . ?
C6 C7 C8 121.1(9) . . ?
C59 C60 C55 119.4(9) . . ?
C51 C50 C49 121.2(7) . . ?
C58 C57 C56 121.4(9) . . ?
C15 C20 C19 120.2(9) . . ?
C32 C31 C30 120.5(9) . . ?
C6 C5 C4 119.8(8) . . ?
C59 C58 C57 119.1(9) . . ?
C33 C32 C31 120.1(8) . . ?
C18 C17 C16 121.1(9) . . ?
C61 C62 C63 120.6(8) . . ?
C25 C24 C23 120.8(9) . . ?
C32 C33 C34 120.9(9) . . ?
C72 C71 C70 117.6(10) . . ?
C13 C12 C11 120.6(8) . . ?
C50 C51 C52 120.1(8) . . ?
C76 C75 C74 121.5(11) . . ?
C75 C76 C77 119.6(10) . . ?
C73 C78 C77 120.1(11) . . ?
C18 C19 C20 120.1(9) . . ?
C64 C63 C62 119.9(8) . . ?
C19 C18 C17 120.4(8) . . ?
C58 C59 C60 121.8(9) . . ?
C38 C39 C40 120.9(8) . . ?
C78 C77 C76 119.5(10) . . ?
C24 C25 C26 121.9(10) . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_compound_1_300K
_database_code_depnum_ccdc_archive 'CCDC 2328049'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-01-24 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2022-12-06T16:24:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Mn O6 P6, Cl4 Mn'
_chemical_formula_sum            'C78 H72 Cl4 Mn2 O6 P6'
_chemical_formula_weight         1542.85
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   11.3912(7)
_cell_length_b                   27.2867(17)
_cell_length_c                   25.2528(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.008(2)
_cell_angle_gamma                90
_cell_volume                     7729.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    41538
_cell_measurement_theta_min      2.752
_cell_measurement_theta_max      25.025
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_number            41055
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_fraction_full    0.98
_reflns_Friedel_fraction_max     0.98
_reflns_Friedel_coverage         0.981
_reflns_number_total             13501
_reflns_number_gt                12891
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   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)+(0.0537P)²+15.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13501
_refine_ls_number_parameters     865
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.044
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.090(5)
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'

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 0.45610(6) 0.64006(3) 0.52800(3) 0.02466(17) Uani 1 1 d . . . . .
Mn2 Mn 0.73697(9) 0.38173(4) 0.73608(4) 0.0442(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6686(2) 0.30784(7) 0.76946(8) 0.0606(5) Uani 1 1 d . . . . .
P3 P 0.52012(12) 0.71228(5) 0.64429(6) 0.0285(3) Uani 1 1 d . . . . .
P1 P 0.64868(12) 0.68983(5) 0.44959(6) 0.0296(3) Uani 1 1 d . . . . .
P6 P 0.64018(13) 0.54078(5) 0.57393(7) 0.0324(3) Uani 1 1 d . . . . .
P2 P 0.40840(12) 0.66003(6) 0.39238(6) 0.0315(3) Uani 1 1 d . . . . .
Cl3 Cl 0.56806(18) 0.41169(8) 0.67695(9) 0.0675(6) Uani 1 1 d . . . . .
P5 P 0.37761(12) 0.52200(5) 0.54338(6) 0.0286(3) Uani 1 1 d . . . . .
Cl4 Cl 0.88320(18) 0.36624(8) 0.68209(9) 0.0621(5) Uani 1 1 d . . . . .
P4 P 0.27478(12) 0.71840(5) 0.58189(6) 0.0291(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8118(3) 0.43288(9) 0.80882(9) 0.0779(6) Uani 1 1 d . . . . .
O3 O 0.5214(3) 0.66677(14) 0.61120(16) 0.0322(8) Uani 1 1 d . . . . .
O2 O 0.3756(4) 0.64073(16) 0.44345(15) 0.0352(9) Uani 1 1 d . . . . .
O1 O 0.5911(4) 0.68629(14) 0.49868(15) 0.0332(9) Uani 1 1 d . . . . .
O5 O 0.3475(3) 0.57583(14) 0.53817(16) 0.0323(9) Uani 1 1 d . . . . .
O4 O 0.3055(3) 0.68576(15) 0.53825(16) 0.0345(9) Uani 1 1 d . . . . .
O6 O 0.6052(3) 0.58624(14) 0.54195(17) 0.0348(9) Uani 1 1 d . . . . .
C28 C 0.4455(6) 0.7863(3) 0.5706(3) 0.0446(15) Uani 1 1 d . . . . .
H28A H 0.51316 0.805245 0.586954 0.067 Uiso 1 1 calc R U . . .
H28B H 0.467662 0.765753 0.543084 0.067 Uiso 1 1 calc R U . . .
H28C H 0.382334 0.807847 0.555055 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6937(9) 0.7686(3) 0.3840(3) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.710498 0.745664 0.359161 0.078 Uiso 1 1 calc R U . . .
C46 C 0.1809(7) 0.7086(3) 0.6762(3) 0.0537(18) Uani 1 1 d . . . . .
H46 H 0.171979 0.742525 0.675434 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3694(6) 0.7236(2) 0.3806(3) 0.0414(14) Uani 1 1 d . . . . .
C27 C 0.4031(5) 0.7542(2) 0.6134(2) 0.0313(12) Uani 1 1 d . . . . .
H27 H 0.379753 0.775301 0.641212 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6586(5) 0.7534(2) 0.4307(2) 0.0353(13) Uani 1 1 d . . . . .
C4 C 0.8494(6) 0.6520(3) 0.5120(3) 0.0452(15) Uani 1 1 d . . . . .
H4 H 0.808719 0.656792 0.540445 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4837(6) 0.5340(3) 0.6475(3) 0.0459(15) Uani 1 1 d . . . . .
H54A H 0.415159 0.518088 0.657007 0.069 Uiso 1 1 calc R U . . .
H54B H 0.551184 0.529078 0.675519 0.069 Uiso 1 1 calc R U . . .
H54C H 0.468242 0.568444 0.642808 0.069 Uiso 1 1 calc R U . . .
C55 C 0.3940(5) 0.4957(2) 0.4796(2) 0.0376(14) Uani 1 1 d . . . . .
C42 C 0.2339(6) 0.6350(2) 0.6359(3) 0.0462(16) Uani 1 1 d . . . . .
H42 H 0.261498 0.618972 0.607936 0.055 Uiso 1 1 calc R U . . .
C68 C 0.7278(7) 0.4483(3) 0.5516(4) 0.063(2) Uani 1 1 d . . . . .
H68 H 0.698962 0.436354 0.581343 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5004(5) 0.6995(3) 0.7121(2) 0.0399(14) Uani 1 1 d . . . . .
C53 C 0.5103(5) 0.5121(2) 0.5945(2) 0.0310(12) Uani 1 1 d . . . . .
H53 H 0.524554 0.476778 0.599152 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6007(6) 0.5991(3) 0.4020(3) 0.0458(15) Uani 1 1 d . . . . .
H2A H 0.684658 0.594947 0.402849 0.069 Uiso 1 1 calc R U . . .
H2B H 0.580575 0.588179 0.435465 0.069 Uiso 1 1 calc R U . . .
H2C H 0.557127 0.580276 0.373026 0.069 Uiso 1 1 calc R U . . .
C56 C 0.3420(8) 0.5191(3) 0.4342(3) 0.060(2) Uani 1 1 d . . . . .
H56 H 0.302527 0.548634 0.436587 0.072 Uiso 1 1 calc R U . . .
C1 C 0.5681(5) 0.6537(2) 0.3937(2) 0.0303(12) Uani 1 1 d . . . . .
H1 H 0.588444 0.6652 0.359609 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7041(9) 0.8181(3) 0.3740(4) 0.073(3) Uani 1 1 d . . . . .
H11 H 0.729869 0.828233 0.342803 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6608(5) 0.7443(2) 0.6505(2) 0.0333(12) Uani 1 1 d . . . . .
C74 C 0.7681(7) 0.6020(3) 0.6479(3) 0.060(2) Uani 1 1 d . . . . .
H74 H 0.735193 0.626669 0.624568 0.072 Uiso 1 1 calc R U . . .
C45 C 0.1514(8) 0.6817(4) 0.7183(3) 0.068(2) Uani 1 1 d . . . . .
H45 H 0.123438 0.697542 0.74627 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4604(7) 0.7341(3) 0.7450(3) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.435381 0.764722 0.731251 0.07 Uiso 1 1 calc R U . . .
C47 C 0.1605(5) 0.7614(2) 0.5543(3) 0.0347(13) Uani 1 1 d . . . . .
C73 C 0.7431(5) 0.5540(3) 0.6350(3) 0.0467(16) Uani 1 1 d . . . . .
C72 C 0.7606(7) 0.5141(3) 0.4935(4) 0.060(2) Uani 1 1 d . . . . .
H72 H 0.753715 0.547124 0.484578 0.072 Uiso 1 1 calc R U . . .
C34 C 0.5320(7) 0.6535(3) 0.7325(3) 0.0534(18) Uani 1 1 d . . . . .
H34 H 0.555852 0.629507 0.710402 0.064 Uiso 1 1 calc R U . . .
C38 C 0.8815(7) 0.7883(3) 0.6587(4) 0.066(2) Uani 1 1 d . . . . .
H38 H 0.956343 0.802689 0.661911 0.079 Uiso 1 1 calc R U . . .
C67 C 0.7126(5) 0.4972(2) 0.5374(3) 0.0420(15) Uani 1 1 d . . . . .
C14 C 0.6396(7) 0.7884(3) 0.4678(3) 0.0553(18) Uani 1 1 d . . . . .
H14 H 0.620452 0.778474 0.500488 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2239(5) 0.6847(2) 0.6349(2) 0.0359(13) Uani 1 1 d . . . . .
C3 C 0.7986(5) 0.6646(2) 0.4610(3) 0.0373(13) Uani 1 1 d . . . . .
C65 C 0.0638(8) 0.4859(4) 0.5855(5) 0.091(3) Uani 1 1 d . . . . .
H65 H -0.008752 0.501379 0.585897 0.11 Uiso 1 1 calc R U . . .
C66 C 0.1532(6) 0.5107(3) 0.5683(4) 0.059(2) Uani 1 1 d . . . . .
H66 H 0.141837 0.543187 0.557523 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3316(6) 0.6262(3) 0.3351(2) 0.0421(15) Uani 1 1 d . . . . .
C44 C 0.1631(8) 0.6322(4) 0.7190(4) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.143524 0.614387 0.747675 0.084 Uiso 1 1 calc R U . . .
C61 C 0.2608(5) 0.4881(2) 0.5668(2) 0.0339(13) Uani 1 1 d . . . . .
C23 C 0.2894(9) 0.7975(3) 0.4109(4) 0.077(3) Uani 1 1 d . . . . .
H23 H 0.256837 0.814663 0.436627 0.093 Uiso 1 1 calc R U . . .
C6 C 1.0237(7) 0.6250(3) 0.4799(5) 0.071(3) Uani 1 1 d . . . . .
H6 H 1.100658 0.612309 0.486373 0.085 Uiso 1 1 calc R U . . .
C70 C 0.8293(10) 0.4337(4) 0.4785(6) 0.097(4) Uani 1 1 d . . . . .
H70 H 0.867462 0.412 0.45867 0.117 Uiso 1 1 calc R U . . .
C48 C 0.1372(6) 0.8039(2) 0.5810(3) 0.0457(15) Uani 1 1 d . . . . .
H48 H 0.184315 0.812467 0.61351 0.055 Uiso 1 1 calc R U . . .
C43 C 0.2036(8) 0.6081(3) 0.6777(4) 0.068(2) Uani 1 1 d . . . . .
H43 H 0.210522 0.574101 0.678115 0.082 Uiso 1 1 calc R U . . .
C49 C 0.0432(7) 0.8333(3) 0.5584(4) 0.058(2) Uani 1 1 d . . . . .
H49 H 0.025835 0.861381 0.57645 0.069 Uiso 1 1 calc R U . . .
C52 C 0.0918(6) 0.7496(2) 0.5050(3) 0.0445(15) Uani 1 1 d . . . . .
H52 H 0.108566 0.721625 0.48662 0.053 Uiso 1 1 calc R U . . .
C64 C 0.0789(8) 0.4382(4) 0.6022(4) 0.078(3) Uani 1 1 d . . . . .
H64 H 0.016543 0.421506 0.613552 0.094 Uiso 1 1 calc R U . . .
C22 C 0.3191(7) 0.7483(3) 0.4181(3) 0.0568(19) Uani 1 1 d . . . . .
H22 H 0.304738 0.73211 0.448708 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3846(7) 0.6063(3) 0.2941(3) 0.0553(19) Uani 1 1 d . . . . .
H16 H 0.46568 0.610593 0.294458 0.066 Uiso 1 1 calc R U . . .
C37 C 0.8444(8) 0.7559(4) 0.6180(4) 0.077(3) Uani 1 1 d . . . . .
H37 H 0.893383 0.748749 0.59319 0.092 Uiso 1 1 calc R U . . .
C26 C 0.3899(9) 0.7464(4) 0.3346(4) 0.077(3) Uani 1 1 d . . . . .
H26 H 0.421844 0.729314 0.308562 0.092 Uiso 1 1 calc R U . . .
C69 C 0.7868(9) 0.4170(3) 0.5211(6) 0.096(4) Uani 1 1 d . . . . .
H69 H 0.796424 0.384161 0.53061 0.115 Uiso 1 1 calc R U . . .
C13 C 0.6487(9) 0.8381(3) 0.4573(4) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.635589 0.861383 0.482485 0.084 Uiso 1 1 calc R U . . .
C36 C 0.7332(6) 0.7336(3) 0.6137(3) 0.0523(18) Uani 1 1 d . . . . .
H36 H 0.707865 0.711546 0.585984 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6983(8) 0.7770(4) 0.6906(3) 0.073(3) Uani 1 1 d . . . . .
H40 H 0.650372 0.78455 0.715724 0.087 Uiso 1 1 calc R U . . .
C8 C 0.8596(7) 0.6576(4) 0.4189(3) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.825769 0.666902 0.384197 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9718(8) 0.6367(4) 0.4292(5) 0.080(3) Uani 1 1 d . . . . .
H7 H 1.012046 0.630535 0.400887 0.096 Uiso 1 1 calc R U . . .
C60 C 0.4518(7) 0.4516(3) 0.4752(3) 0.0588(19) Uani 1 1 d . . . . .
H60 H 0.485838 0.434539 0.505978 0.071 Uiso 1 1 calc R U . . .
C50 C -0.0251(7) 0.8218(3) 0.5097(4) 0.068(2) Uani 1 1 d . . . . .
H50 H -0.08694 0.842474 0.49473 0.082 Uiso 1 1 calc R U . . .
C57 C 0.3475(11) 0.4990(3) 0.3843(3) 0.082(3) Uani 1 1 d . . . . .
H57 H 0.311367 0.515083 0.35323 0.098 Uiso 1 1 calc R U . . .
C20 C 0.2122(7) 0.6197(4) 0.3334(4) 0.079(3) Uani 1 1 d . . . . .
H20 H 0.175795 0.632915 0.36035 0.095 Uiso 1 1 calc R U . . .
C31 C 0.4578(9) 0.7231(4) 0.7981(3) 0.075(3) Uani 1 1 d . . . . .
H31 H 0.432737 0.746674 0.82023 0.09 Uiso 1 1 calc R U . . .
C5 C 0.9645(7) 0.6316(3) 0.5209(4) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.99995 0.62262 0.555501 0.08 Uiso 1 1 calc R U . . .
C58 C 0.4051(11) 0.4563(4) 0.3805(4) 0.083(3) Uani 1 1 d . . . . .
H58 H 0.407715 0.442824 0.346893 0.099 Uiso 1 1 calc R U . . .
C32 C 0.4911(9) 0.6787(5) 0.8182(3) 0.086(3) Uani 1 1 d . . . . .
H32 H 0.489062 0.671819 0.854118 0.103 Uiso 1 1 calc R U . . .
C17 C 0.3163(9) 0.5805(4) 0.2533(3) 0.080(3) Uani 1 1 d . . . . .
H17 H 0.351645 0.566794 0.226239 0.096 Uiso 1 1 calc R U . . .
C62 C 0.2753(7) 0.4405(3) 0.5843(3) 0.0569(19) Uani 1 1 d . . . . .
H62 H 0.347735 0.424798 0.584134 0.068 Uiso 1 1 calc R U . . .
C24 C 0.3092(10) 0.8199(4) 0.3647(6) 0.093(4) Uani 1 1 d . . . . .
H24 H 0.286186 0.852379 0.358361 0.112 Uiso 1 1 calc R U . . .
C33 C 0.5282(9) 0.6431(4) 0.7859(4) 0.073(3) Uani 1 1 d . . . . .
H33 H 0.550596 0.61228 0.799898 0.088 Uiso 1 1 calc R U . . .
C71 C 0.8178(10) 0.4832(4) 0.4628(5) 0.090(3) Uani 1 1 d . . . . .
H71 H 0.847584 0.494705 0.433102 0.108 Uiso 1 1 calc R U . . .
C12 C 0.6770(8) 0.8519(3) 0.4093(4) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.677771 0.885011 0.400655 0.084 Uiso 1 1 calc R U . . .
C51 C -0.0029(7) 0.7803(3) 0.4831(4) 0.064(2) Uani 1 1 d . . . . .
H51 H -0.050505 0.772296 0.450437 0.076 Uiso 1 1 calc R U . . .
C75 C 0.8425(9) 0.6139(5) 0.6957(4) 0.087(3) Uani 1 1 d . . . . .
H75 H 0.859732 0.646604 0.704003 0.105 Uiso 1 1 calc R U . . .
C76 C 0.8899(9) 0.5788(6) 0.7302(4) 0.098(4) Uani 1 1 d . . . . .
H76 H 0.937202 0.587207 0.762751 0.118 Uiso 1 1 calc R U . . .
C78 C 0.7958(8) 0.5175(4) 0.6687(4) 0.089(4) Uani 1 1 d . . . . .
H78 H 0.783365 0.484685 0.659213 0.106 Uiso 1 1 calc R U . . .
C19 C 0.1446(9) 0.5935(5) 0.2918(4) 0.101(4) Uani 1 1 d . . . . .
H19 H 0.063437 0.588944 0.291174 0.121 Uiso 1 1 calc R U . . .
C63 C 0.1841(8) 0.4153(3) 0.6023(4) 0.074(3) Uani 1 1 d . . . . .
H63 H 0.195122 0.383104 0.614173 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1967(9) 0.5748(4) 0.2522(3) 0.087(3) Uani 1 1 d . . . . .
H18 H 0.150977 0.557868 0.223986 0.104 Uiso 1 1 calc R U . . .
C59 C 0.4586(10) 0.4330(4) 0.4252(5) 0.083(3) Uani 1 1 d . . . . .
H59 H 0.500497 0.404213 0.422249 0.1 Uiso 1 1 calc R U . . .
C39 C 0.8110(10) 0.7991(4) 0.6934(4) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.836391 0.821913 0.720356 0.105 Uiso 1 1 calc R U . . .
C77 C 0.8679(9) 0.5302(5) 0.7169(5) 0.108(5) Uani 1 1 d . . . . .
H77 H 0.901666 0.505823 0.740381 0.129 Uiso 1 1 calc R U . . .
C25 C 0.3615(12) 0.7958(5) 0.3282(5) 0.105(4) Uani 1 1 d . . . . .
H25 H 0.378612 0.812528 0.298383 0.127 Uiso 1 1 calc R 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
Mn1 O4 2.172(4) . ?
Mn1 O2 2.173(4) . ?
Mn1 O5 2.186(4) . ?
Mn1 O1 2.214(4) . ?
Mn1 O3 2.226(4) . ?
Mn1 O6 2.226(4) . ?
Mn2 Cl2 2.346(2) . ?
Mn2 Cl4 2.367(2) . ?
Mn2 Cl3 2.367(2) . ?
Mn2 Cl1 2.369(2) . ?
P3 O3 1.498(4) . ?
P3 C29 1.800(6) . ?
P3 C35 1.808(6) . ?
P3 C27 1.826(6) . ?
P1 O1 1.503(4) . ?
P1 C9 1.808(6) . ?
P1 C3 1.818(6) . ?
P1 C1 1.832(6) . ?
P6 O6 1.496(4) . ?
P6 C67 1.792(6) . ?
P6 C73 1.805(7) . ?
P6 C53 1.828(6) . ?
P2 O2 1.499(4) . ?
P2 C21 1.802(7) . ?
P2 C15 1.808(6) . ?
P2 C1 1.822(6) . ?
P5 O5 1.509(4) . ?
P5 C55 1.802(6) . ?
P5 C61 1.803(6) . ?
P5 C53 1.829(6) . ?
P4 O4 1.505(4) . ?
P4 C47 1.800(6) . ?
P4 C41 1.801(6) . ?
P4 C27 1.823(6) . ?
C28 C27 1.530(8) . ?
C10 C9 1.373(10) . ?
C10 C11 1.381(12) . ?
C46 C45 1.382(11) . ?
C46 C41 1.390(9) . ?
C21 C22 1.366(10) . ?
C21 C26 1.374(10) . ?
C9 C14 1.381(10) . ?
C4 C3 1.360(9) . ?
C4 C5 1.406(11) . ?
C54 C53 1.543(9) . ?
C55 C56 1.356(10) . ?
C55 C60 1.386(10) . ?
C42 C41 1.360(9) . ?
C42 C43 1.380(11) . ?
C68 C67 1.384(9) . ?
C68 C69 1.398(13) . ?
C29 C34 1.381(10) . ?
C29 C30 1.385(10) . ?
C2 C1 1.541(9) . ?
C56 C57 1.386(11) . ?
C11 C12 1.356(14) . ?
C35 C40 1.361(10) . ?
C35 C36 1.376(9) . ?
C74 C73 1.367(11) . ?
C74 C75 1.388(12) . ?
C45 C44 1.357(13) . ?
C30 C31 1.380(11) . ?
C47 C52 1.389(9) . ?
C47 C48 1.391(9) . ?
C73 C78 1.377(11) . ?
C72 C71 1.381(12) . ?
C72 C67 1.396(10) . ?
C34 C33 1.386(11) . ?
C38 C39 1.322(14) . ?
C38 C37 1.364(13) . ?
C14 C13 1.389(11) . ?
C3 C8 1.380(10) . ?
C65 C66 1.356(11) . ?
C65 C64 1.369(15) . ?
C66 C61 1.380(10) . ?
C15 C20 1.364(10) . ?
C15 C16 1.395(10) . ?
C44 C43 1.380(13) . ?
C61 C62 1.373(9) . ?
C23 C24 1.370(15) . ?
C23 C22 1.386(11) . ?
C6 C5 1.342(14) . ?
C6 C7 1.351(15) . ?
C70 C69 1.333(16) . ?
C70 C71 1.409(16) . ?
C48 C49 1.379(10) . ?
C49 C50 1.373(13) . ?
C52 C51 1.400(10) . ?
C64 C63 1.351(14) . ?
C16 C17 1.374(11) . ?
C37 C36 1.392(11) . ?
C26 C25 1.389(15) . ?
C13 C12 1.359(13) . ?
C40 C39 1.409(13) . ?
C8 C7 1.383(13) . ?
C60 C59 1.375(12) . ?
C50 C51 1.364(13) . ?
C57 C58 1.350(14) . ?
C20 C19 1.387(13) . ?
C31 C32 1.343(15) . ?
C58 C59 1.344(15) . ?
C32 C33 1.381(15) . ?
C17 C18 1.366(14) . ?
C62 C63 1.386(11) . ?
C24 C25 1.352(17) . ?
C75 C76 1.342(16) . ?
C76 C77 1.380(19) . ?
C78 C77 1.389(15) . ?
C19 C18 1.349(15) . ?

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
O4 Mn1 O2 84.55(15) . . ?
O4 Mn1 O5 88.38(15) . . ?
O2 Mn1 O5 88.35(15) . . ?
O4 Mn1 O1 108.76(15) . . ?
O2 Mn1 O1 82.29(15) . . ?
O5 Mn1 O1 159.44(15) . . ?
O4 Mn1 O3 80.83(14) . . ?
O2 Mn1 O3 159.98(16) . . ?
O5 Mn1 O3 104.76(15) . . ?
O1 Mn1 O3 89.52(15) . . ?
O4 Mn1 O6 162.98(15) . . ?
O2 Mn1 O6 109.95(16) . . ?
O5 Mn1 O6 83.34(15) . . ?
O1 Mn1 O6 82.74(15) . . ?
O3 Mn1 O6 86.91(15) . . ?
Cl2 Mn2 Cl4 111.14(9) . . ?
Cl2 Mn2 Cl3 115.69(10) . . ?
Cl4 Mn2 Cl3 105.94(9) . . ?
Cl2 Mn2 Cl1 108.97(8) . . ?
Cl4 Mn2 Cl1 111.16(8) . . ?
Cl3 Mn2 Cl1 103.70(9) . . ?
O3 P3 C29 112.6(3) . . ?
O3 P3 C35 110.8(3) . . ?
C29 P3 C35 105.5(3) . . ?
O3 P3 C27 111.0(2) . . ?
C29 P3 C27 109.0(3) . . ?
C35 P3 C27 107.7(3) . . ?
O1 P1 C9 109.6(3) . . ?
O1 P1 C3 112.1(3) . . ?
C9 P1 C3 107.8(3) . . ?
O1 P1 C1 111.7(2) . . ?
C9 P1 C1 111.0(3) . . ?
C3 P1 C1 104.4(3) . . ?
O6 P6 C67 112.1(3) . . ?
O6 P6 C73 111.7(3) . . ?
C67 P6 C73 106.5(3) . . ?
O6 P6 C53 110.8(2) . . ?
C67 P6 C53 109.3(3) . . ?
C73 P6 C53 106.3(3) . . ?
O2 P2 C21 112.8(3) . . ?
O2 P2 C15 110.5(3) . . ?
C21 P2 C15 106.8(3) . . ?
O2 P2 C1 110.4(2) . . ?
C21 P2 C1 108.1(3) . . ?
C15 P2 C1 108.0(3) . . ?
O5 P5 C55 111.6(3) . . ?
O5 P5 C61 111.0(3) . . ?
C55 P5 C61 106.6(3) . . ?
O5 P5 C53 110.7(2) . . ?
C55 P5 C53 111.7(3) . . ?
C61 P5 C53 105.0(3) . . ?
O4 P4 C47 110.3(3) . . ?
O4 P4 C41 112.8(3) . . ?
C47 P4 C41 108.4(3) . . ?
O4 P4 C27 111.5(2) . . ?
C47 P4 C27 106.9(3) . . ?
C41 P4 C27 106.7(3) . . ?
P3 O3 Mn1 139.8(2) . . ?
P2 O2 Mn1 136.2(3) . . ?
P1 O1 Mn1 137.8(2) . . ?
P5 O5 Mn1 131.8(2) . . ?
P4 O4 Mn1 135.7(2) . . ?
P6 O6 Mn1 139.2(2) . . ?
C9 C10 C11 119.9(8) . . ?
C45 C46 C41 119.4(7) . . ?
C22 C21 C26 121.0(7) . . ?
C22 C21 P2 118.9(5) . . ?
C26 C21 P2 120.1(6) . . ?
C28 C27 P4 109.0(4) . . ?
C28 C27 P3 111.3(4) . . ?
P4 C27 P3 108.7(3) . . ?
C10 C9 C14 118.5(7) . . ?
C10 C9 P1 123.9(6) . . ?
C14 C9 P1 117.3(5) . . ?
C3 C4 C5 118.9(7) . . ?
C56 C55 C60 119.0(7) . . ?
C56 C55 P5 118.0(6) . . ?
C60 C55 P5 122.9(5) . . ?
C41 C42 C43 120.9(7) . . ?
C67 C68 C69 119.8(9) . . ?
C34 C29 C30 119.3(6) . . ?
C34 C29 P3 117.6(5) . . ?
C30 C29 P3 123.1(6) . . ?
C54 C53 P6 111.7(4) . . ?
C54 C53 P5 107.0(4) . . ?
P6 C53 P5 110.3(3) . . ?
C55 C56 C57 120.1(8) . . ?
C2 C1 P2 108.0(4) . . ?
C2 C1 P1 109.7(4) . . ?
P2 C1 P1 109.1(3) . . ?
C12 C11 C10 120.5(8) . . ?
C40 C35 C36 119.6(6) . . ?
C40 C35 P3 122.7(5) . . ?
C36 C35 P3 117.7(5) . . ?
C73 C74 C75 120.1(9) . . ?
C44 C45 C46 120.2(8) . . ?
C31 C30 C29 119.9(8) . . ?
C52 C47 C48 120.1(6) . . ?
C52 C47 P4 117.0(5) . . ?
C48 C47 P4 122.9(5) . . ?
C74 C73 C78 119.7(8) . . ?
C74 C73 P6 118.1(6) . . ?
C78 C73 P6 122.1(7) . . ?
C71 C72 C67 122.2(8) . . ?
C29 C34 C33 119.9(8) . . ?
C39 C38 C37 120.0(8) . . ?
C68 C67 C72 118.3(7) . . ?
C68 C67 P6 123.6(6) . . ?
C72 C67 P6 118.0(5) . . ?
C9 C14 C13 121.3(7) . . ?
C42 C41 C46 119.7(6) . . ?
C42 C41 P4 119.1(5) . . ?
C46 C41 P4 121.2(5) . . ?
C4 C3 C8 120.4(6) . . ?
C4 C3 P1 118.7(5) . . ?
C8 C3 P1 121.0(5) . . ?
C66 C65 C64 120.8(9) . . ?
C65 C66 C61 120.4(8) . . ?
C20 C15 C16 118.8(7) . . ?
C20 C15 P2 115.7(6) . . ?
C16 C15 P2 125.4(5) . . ?
C45 C44 C43 120.7(8) . . ?
C62 C61 C66 118.1(6) . . ?
C62 C61 P5 122.5(5) . . ?
C66 C61 P5 119.3(5) . . ?
C24 C23 C22 118.1(9) . . ?
C5 C6 C7 120.2(8) . . ?
C69 C70 C71 121.6(9) . . ?
C49 C48 C47 119.0(7) . . ?
C42 C43 C44 119.1(8) . . ?
C50 C49 C48 121.0(7) . . ?
C47 C52 C51 119.4(7) . . ?
C63 C64 C65 120.3(7) . . ?
C21 C22 C23 120.6(8) . . ?
C17 C16 C15 119.7(8) . . ?
C38 C37 C36 120.1(8) . . ?
C21 C26 C25 117.8(10) . . ?
C70 C69 C68 120.9(9) . . ?
C12 C13 C14 118.6(8) . . ?
C35 C36 C37 119.8(7) . . ?
C35 C40 C39 118.9(8) . . ?
C3 C8 C7 119.0(8) . . ?
C6 C7 C8 120.9(9) . . ?
C59 C60 C55 119.8(9) . . ?
C51 C50 C49 120.5(7) . . ?
C58 C57 C56 120.4(9) . . ?
C15 C20 C19 120.7(9) . . ?
C32 C31 C30 120.8(9) . . ?
C6 C5 C4 120.6(8) . . ?
C59 C58 C57 120.2(8) . . ?
C31 C32 C33 120.4(8) . . ?
C18 C17 C16 120.4(9) . . ?
C61 C62 C63 121.3(8) . . ?
C25 C24 C23 121.3(9) . . ?
C32 C33 C34 119.7(9) . . ?
C72 C71 C70 117.2(10) . . ?
C11 C12 C13 120.9(8) . . ?
C50 C51 C52 119.8(8) . . ?
C76 C75 C74 120.9(11) . . ?
C75 C76 C77 119.4(10) . . ?
C73 C78 C77 119.1(11) . . ?
C18 C19 C20 119.8(9) . . ?
C64 C63 C62 119.1(8) . . ?
C19 C18 C17 120.6(8) . . ?
C58 C59 C60 120.5(9) . . ?
C38 C39 C40 121.5(8) . . ?
C76 C77 C78 120.6(10) . . ?
C24 C25 C26 121.0(10) . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_compound_1_270K
_database_code_depnum_ccdc_archive 'CCDC 2328047'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2024-07-23T00:37:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Mn O6 P6, Cl4 Mn, H2 O '
_chemical_formula_sum            'C78 H74 Cl4 Mn2 O7 P6'
_chemical_formula_weight         1560.88
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   11.3782(7)
_cell_length_b                   27.1370(15)
_cell_length_c                   25.3156(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.190(2)
_cell_angle_gamma                90
_cell_volume                     7693.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    42081
_cell_measurement_theta_min      2.219
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073


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

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3204

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'

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

_diffrn_ambient_temperature      270(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_number            42081
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.219
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_coverage         0.982
_reflns_number_total             13465
_reflns_number_gt                12913
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+15.3187P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13465
_refine_ls_number_parameters     880
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5898 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.066(5)
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'

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 0.54446(6) 0.35854(3) 0.47245(3) 0.02165(17) Uani 1 1 d . . . . .
Mn2 Mn 0.26280(8) 0.61713(4) 0.26313(4) 0.0389(2) Uani 1 1 d . . . . .
Cl1 Cl 0.33052(19) 0.69139(7) 0.22986(7) 0.0530(4) Uani 1 1 d . . . . .
P3 P 0.47903(12) 0.28689(5) 0.35572(6) 0.0249(3) Uani 1 1 d . . . . .
P1 P 0.35208(12) 0.30848(5) 0.55066(6) 0.0261(3) Uani 1 1 d . . . . .
P6 P 0.35890(12) 0.45781(5) 0.42707(6) 0.0283(3) Uani 1 1 d . . . . .
P2 P 0.59305(12) 0.33824(6) 0.60756(6) 0.0281(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43271(18) 0.58562(8) 0.32047(9) 0.0613(5) Uani 1 1 d . . . . .
P5 P 0.62199(12) 0.47730(5) 0.45758(6) 0.0250(3) Uani 1 1 d . . . . .
Cl4 Cl 0.11844(17) 0.63187(7) 0.31797(8) 0.0541(5) Uani 1 1 d . . . . .
P4 P 0.72498(12) 0.28026(5) 0.41808(6) 0.0257(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1861(2) 0.56601(8) 0.18998(8) 0.0628(5) Uani 1 1 d D . . . .
O3 O 0.4792(3) 0.33244(14) 0.38935(15) 0.0283(8) Uani 1 1 d . . . . .
O2 O 0.6258(4) 0.35771(16) 0.55675(15) 0.0321(9) Uani 1 1 d . . . . .
O1 O 0.4104(4) 0.31159(14) 0.50185(15) 0.0296(8) Uani 1 1 d . . . . .
O5 O 0.6531(3) 0.42329(14) 0.46272(15) 0.0278(8) Uani 1 1 d . . . . .
O4 O 0.6952(3) 0.31266(14) 0.46195(15) 0.0303(9) Uani 1 1 d . . . . .
O6 O 0.3948(3) 0.41214(14) 0.45889(16) 0.0299(9) Uani 1 1 d . . . . .
C28 C 0.5534(6) 0.2123(2) 0.4293(3) 0.0408(15) Uani 1 1 d . . . . .
H28A H 0.485448 0.193311 0.412927 0.061 Uiso 1 1 calc R U . . .
H28B H 0.616539 0.19045 0.444856 0.061 Uiso 1 1 calc R U . . .
H28C H 0.531564 0.232916 0.456795 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3039(8) 0.2298(3) 0.6163(3) 0.0531(19) Uani 1 1 d . . . . .
H10 H 0.286117 0.253169 0.640584 0.064 Uiso 1 1 calc R U . . .
C46 C 0.8165(7) 0.2905(3) 0.3239(3) 0.0478(17) Uani 1 1 d . . . . .
H46 H 0.824959 0.25636 0.324232 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6314(6) 0.2742(2) 0.6183(3) 0.0374(14) Uani 1 1 d . . . . .
C27 C 0.5962(5) 0.2445(2) 0.3866(2) 0.0275(11) Uani 1 1 d . . . . .
H27 H 0.619265 0.223294 0.358839 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3409(5) 0.2448(2) 0.5700(2) 0.0307(12) Uani 1 1 d . . . . .
C4 C 0.1514(6) 0.3467(2) 0.4876(3) 0.0401(15) Uani 1 1 d . . . . .
H4 H 0.192797 0.341719 0.459468 0.048 Uiso 1 1 calc R U . . .
C54 C 0.5149(6) 0.4639(3) 0.3543(3) 0.0391(14) Uani 1 1 d . . . . .
H54A H 0.446713 0.468196 0.326359 0.059 Uiso 1 1 calc R U . . .
H54B H 0.582857 0.479925 0.344225 0.059 Uiso 1 1 calc R U . . .
H54C H 0.531254 0.429431 0.359717 0.059 Uiso 1 1 calc R U . . .
C55 C 0.6057(5) 0.5034(2) 0.5211(2) 0.0342(13) Uani 1 1 d . . . . .
C42 C 0.7654(6) 0.3646(2) 0.3651(3) 0.0408(15) Uani 1 1 d . . . . .
H42 H 0.738855 0.380518 0.393267 0.049 Uiso 1 1 calc R U . . .
C68 C 0.2714(6) 0.5506(3) 0.4496(4) 0.056(2) Uani 1 1 d . . . . .
H68 H 0.301416 0.562769 0.420324 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4986(5) 0.3000(2) 0.2883(2) 0.0353(13) Uani 1 1 d . . . . .
C53 C 0.4889(5) 0.4868(2) 0.4066(2) 0.0273(12) Uani 1 1 d . . . . .
H53 H 0.474327 0.522229 0.401419 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4018(6) 0.4000(2) 0.5985(3) 0.0402(14) Uani 1 1 d . . . . .
H2A H 0.317841 0.404574 0.597882 0.06 Uiso 1 1 calc R U . . .
H2B H 0.446237 0.418742 0.627536 0.06 Uiso 1 1 calc R U . . .
H2C H 0.421655 0.411047 0.565179 0.06 Uiso 1 1 calc R U . . .
C56 C 0.6586(8) 0.4800(3) 0.5668(3) 0.0520(18) Uani 1 1 d . . . . .
H56 H 0.699218 0.450576 0.564477 0.062 Uiso 1 1 calc R U . . .
C1 C 0.4331(5) 0.3450(2) 0.6066(2) 0.0266(11) Uani 1 1 d . . . . .
H1 H 0.413138 0.333437 0.640602 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2930(8) 0.1803(3) 0.6269(3) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.266844 0.170488 0.658024 0.076 Uiso 1 1 calc R U . . .
C35 C 0.3378(5) 0.2554(2) 0.3494(2) 0.0292(12) Uani 1 1 d . . . . .
C74 C 0.2317(6) 0.3962(3) 0.3525(3) 0.0505(17) Uani 1 1 d . . . . .
H74 H 0.266081 0.371188 0.375151 0.061 Uiso 1 1 calc R U . . .
C45 C 0.8450(8) 0.3181(3) 0.2815(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.871354 0.30238 0.253156 0.073 Uiso 1 1 calc R U . . .
C30 C 0.5377(7) 0.2647(3) 0.2554(3) 0.0509(18) Uani 1 1 d . . . . .
H30 H 0.562275 0.233872 0.26903 0.061 Uiso 1 1 calc R U . . .
C47 C 0.8396(5) 0.2363(2) 0.4454(2) 0.0307(12) Uani 1 1 d . . . . .
C73 C 0.2551(5) 0.4448(2) 0.3661(3) 0.0374(14) Uani 1 1 d . . . . .
C72 C 0.2379(7) 0.4838(3) 0.5070(3) 0.0524(19) Uani 1 1 d . . . . .
H72 H 0.244565 0.450477 0.51568 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4682(6) 0.3467(3) 0.2679(3) 0.0439(16) Uani 1 1 d . . . . .
H34 H 0.445466 0.371009 0.289894 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1147(7) 0.2124(3) 0.3416(3) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.039332 0.198264 0.338594 0.073 Uiso 1 1 calc R U . . .
C67 C 0.2859(5) 0.5016(2) 0.4635(3) 0.0376(14) Uani 1 1 d . . . . .
C14 C 0.3625(7) 0.2093(3) 0.5340(3) 0.0482(17) Uani 1 1 d . . . . .
H14 H 0.384265 0.218876 0.501775 0.058 Uiso 1 1 calc R U . . .
C41 C 0.7755(5) 0.3143(2) 0.3653(2) 0.0318(13) Uani 1 1 d . . . . .
C3 C 0.2022(5) 0.3343(2) 0.5389(2) 0.0337(13) Uani 1 1 d . . . . .
C65 C 0.9354(7) 0.5147(4) 0.4145(4) 0.077(3) Uani 1 1 d . . . . .
H65 H 1.008231 0.499441 0.413682 0.092 Uiso 1 1 calc R U . . .
C66 C 0.8461(6) 0.4891(3) 0.4322(3) 0.0524(19) Uani 1 1 d . . . . .
H66 H 0.858175 0.456502 0.443146 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6704(5) 0.3715(3) 0.6651(2) 0.0371(14) Uani 1 1 d . . . . .
C44 C 0.8345(8) 0.3675(3) 0.2815(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.854319 0.385561 0.253083 0.071 Uiso 1 1 calc R U . . .
C61 C 0.7379(5) 0.5118(2) 0.4339(2) 0.0300(12) Uani 1 1 d . . . . .
C23 C 0.7130(9) 0.2003(3) 0.5882(4) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.746873 0.18335 0.562684 0.083 Uiso 1 1 calc R U . . .
C6 C -0.0234(7) 0.3741(3) 0.5189(4) 0.063(2) Uani 1 1 d . . . . .
H6 H -0.100362 0.386937 0.512128 0.075 Uiso 1 1 calc R U . . .
C70 C 0.1681(9) 0.5645(3) 0.5222(5) 0.081(3) Uani 1 1 d . . . . .
H70 H 0.128982 0.585974 0.541961 0.098 Uiso 1 1 calc R U . . .
C48 C 0.8625(6) 0.1941(2) 0.4181(3) 0.0394(14) Uani 1 1 d . . . . .
H48 H 0.81511 0.185871 0.385442 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7946(8) 0.3918(3) 0.3230(4) 0.058(2) Uani 1 1 d . . . . .
H43 H 0.787474 0.425947 0.322675 0.07 Uiso 1 1 calc R U . . .
C49 C 0.9568(6) 0.1646(3) 0.4403(3) 0.0504(18) Uani 1 1 d . . . . .
H49 H 0.974057 0.136547 0.42197 0.061 Uiso 1 1 calc R U . . .
C52 C 0.9096(6) 0.2484(2) 0.4944(3) 0.0407(15) Uani 1 1 d . . . . .
H52 H 0.893621 0.276688 0.512612 0.049 Uiso 1 1 calc R U . . .
C64 C 0.9175(8) 0.5629(4) 0.3979(4) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.978848 0.580085 0.386239 0.08 Uiso 1 1 calc R U . . .
C22 C 0.6837(7) 0.2499(3) 0.5810(3) 0.0512(18) Uani 1 1 d . . . . .
H22 H 0.699593 0.266551 0.550958 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6188(7) 0.3914(3) 0.7058(3) 0.0502(18) Uani 1 1 d . . . . .
H16 H 0.537342 0.387815 0.705486 0.06 Uiso 1 1 calc R U . . .
C37 C 0.1564(7) 0.2424(4) 0.3837(3) 0.063(2) Uani 1 1 d . . . . .
H37 H 0.110172 0.24825 0.40995 0.076 Uiso 1 1 calc R U . . .
C26 C 0.6091(9) 0.2507(4) 0.6637(4) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.575883 0.267547 0.689517 0.084 Uiso 1 1 calc R U . . .
C69 C 0.2117(9) 0.5820(3) 0.4796(5) 0.082(3) Uani 1 1 d . . . . .
H69 H 0.201793 0.615093 0.470262 0.098 Uiso 1 1 calc R U . . .
C13 C 0.3525(8) 0.1597(3) 0.5448(4) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.367493 0.136175 0.520185 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2678(6) 0.2644(3) 0.3877(3) 0.0462(17) Uani 1 1 d . . . . .
H36 H 0.295379 0.285392 0.4163 0.055 Uiso 1 1 calc R U . . .
C40 C 0.2951(8) 0.2250(4) 0.3072(3) 0.068(3) Uani 1 1 d . . . . .
H40 H 0.339995 0.218975 0.280591 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1410(6) 0.3422(3) 0.5804(3) 0.056(2) Uani 1 1 d . . . . .
H8 H 0.175458 0.333878 0.615341 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0286(8) 0.3624(4) 0.5698(4) 0.069(3) Uani 1 1 d . . . . .
H7 H -0.0123 0.368237 0.597915 0.083 Uiso 1 1 calc R U . . .
C60 C 0.5467(7) 0.5476(3) 0.5257(3) 0.0511(18) Uani 1 1 d . . . . .
H60 H 0.51221 0.564689 0.495028 0.061 Uiso 1 1 calc R U . . .
C50 C 1.0258(6) 0.1757(3) 0.4889(4) 0.060(2) Uani 1 1 d . . . . .
H50 H 1.087783 0.154791 0.503553 0.072 Uiso 1 1 calc R U . . .
C57 C 0.6524(11) 0.4997(3) 0.6167(3) 0.076(3) Uani 1 1 d . . . . .
H57 H 0.688648 0.483416 0.647701 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7911(7) 0.3772(4) 0.6665(3) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.826918 0.363704 0.639561 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5399(8) 0.2759(4) 0.2022(3) 0.068(2) Uani 1 1 d . . . . .
H31 H 0.563221 0.252001 0.179831 0.081 Uiso 1 1 calc R U . . .
C5 C 0.0370(7) 0.3669(3) 0.4778(4) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.001845 0.375509 0.443066 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5930(11) 0.5431(4) 0.6205(4) 0.076(3) Uani 1 1 d . . . . .
H58 H 0.58974 0.556623 0.653993 0.091 Uiso 1 1 calc R U . . .
C32 C 0.5084(8) 0.3212(4) 0.1824(3) 0.074(3) Uani 1 1 d . . . . .
H32 H 0.511524 0.328328 0.146794 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6890(9) 0.4166(4) 0.7469(3) 0.075(3) Uani 1 1 d . . . . .
H17 H 0.654538 0.429586 0.774541 0.09 Uiso 1 1 calc R U . . .
C62 C 0.7211(6) 0.5602(3) 0.4163(3) 0.0503(18) Uani 1 1 d . . . . .
H62 H 0.648323 0.575704 0.416557 0.06 Uiso 1 1 calc R U . . .
C24 C 0.6913(9) 0.1766(4) 0.6334(5) 0.084(3) Uani 1 1 d . . . . .
H24 H 0.7135 0.143766 0.639074 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4717(8) 0.3568(3) 0.2145(3) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.449354 0.387757 0.200459 0.074 Uiso 1 1 calc R U . . .
C71 C 0.1804(9) 0.5153(4) 0.5373(4) 0.076(3) Uani 1 1 d . . . . .
H71 H 0.150771 0.503748 0.566966 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3204(8) 0.1457(3) 0.5919(4) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.317178 0.112392 0.600314 0.074 Uiso 1 1 calc R U . . .
C51 C 1.0036(6) 0.2177(3) 0.5160(3) 0.056(2) Uani 1 1 d . . . . .
H51 H 1.051453 0.225436 0.548669 0.067 Uiso 1 1 calc R U . . .
C75 C 0.1566(9) 0.3849(4) 0.3048(4) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.13931 0.352129 0.296042 0.093 Uiso 1 1 calc R U . . .
C76 C 0.1080(8) 0.4207(5) 0.2708(4) 0.084(3) Uani 1 1 d . . . . .
H76 H 0.060027 0.412513 0.238269 0.101 Uiso 1 1 calc R U . . .
C78 C 0.2018(7) 0.4814(4) 0.3328(4) 0.071(3) Uani 1 1 d . . . . .
H78 H 0.213639 0.514266 0.342602 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8596(8) 0.4033(5) 0.7082(4) 0.096(4) Uani 1 1 d . . . . .
H19 H 0.941066 0.407281 0.709063 0.116 Uiso 1 1 calc R U . . .
C63 C 0.8122(8) 0.5854(3) 0.3984(4) 0.065(2) Uani 1 1 d . . . . .
H63 H 0.800767 0.617816 0.386797 0.079 Uiso 1 1 calc R U . . .
C18 C 0.8077(9) 0.4230(4) 0.7478(3) 0.082(3) Uani 1 1 d . . . . .
H18 H 0.853432 0.440783 0.775454 0.098 Uiso 1 1 calc R U . . .
C59 C 0.5395(9) 0.5659(3) 0.5757(4) 0.072(3) Uani 1 1 d . . . . .
H59 H 0.496631 0.594686 0.578484 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1818(9) 0.2031(4) 0.3048(4) 0.078(3) Uani 1 1 d . . . . .
H39 H 0.153414 0.181713 0.276807 0.094 Uiso 1 1 calc R U . . .
C77 C 0.1297(8) 0.4688(5) 0.2843(4) 0.092(4) Uani 1 1 d . . . . .
H77 H 0.096136 0.493546 0.261009 0.111 Uiso 1 1 calc R U . . .
C25 C 0.6378(11) 0.2006(4) 0.6700(4) 0.088(3) Uani 1 1 d . . . . .
H25 H 0.62005 0.183517 0.699426 0.106 Uiso 1 1 calc R U . . .
O1S O 0.399(3) 0.4857(11) 0.2087(11) 0.43(2) Uani 1 1 d D . . . .
H1S H 0.328(16) 0.482(7) 0.182(12) 0.519 Uiso 1 1 d D U . . .
H2S H 0.40(2) 0.521(4) 0.216(16) 0.519 Uiso 1 1 d 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
Mn1 O2 2.171(4) . ?
Mn1 O4 2.174(4) . ?
Mn1 O5 2.187(4) . ?
Mn1 O1 2.215(4) . ?
Mn1 O3 2.219(4) . ?
Mn1 O6 2.219(4) . ?
Mn2 Cl2 2.355(2) . ?
Mn2 Cl3 2.363(2) . ?
Mn2 Cl4 2.3646(19) . ?
Mn2 Cl1 2.365(2) . ?
P3 O3 1.501(4) . ?
P3 C29 1.795(6) . ?
P3 C35 1.803(6) . ?
P3 C27 1.829(6) . ?
P1 O1 1.505(4) . ?
P1 C9 1.807(6) . ?
P1 C3 1.819(6) . ?
P1 C1 1.837(5) . ?
P6 O6 1.495(4) . ?
P6 C67 1.796(6) . ?
P6 C73 1.805(6) . ?
P6 C53 1.830(5) . ?
P2 O2 1.497(4) . ?
P2 C21 1.800(7) . ?
P2 C15 1.804(6) . ?
P2 C1 1.825(6) . ?
P5 O5 1.508(4) . ?
P5 C55 1.797(6) . ?
P5 C61 1.803(6) . ?
P5 C53 1.825(6) . ?
P4 O4 1.501(4) . ?
P4 C41 1.799(6) . ?
P4 C47 1.812(6) . ?
P4 C27 1.820(6) . ?
C28 C27 1.534(8) . ?
C10 C11 1.380(11) . ?
C10 C9 1.376(9) . ?
C46 C41 1.382(9) . ?
C46 C45 1.393(10) . ?
C21 C22 1.371(10) . ?
C21 C26 1.379(10) . ?
C9 C14 1.377(9) . ?
C4 C3 1.367(9) . ?
C4 C5 1.394(10) . ?
C54 C53 1.538(8) . ?
C55 C56 1.362(10) . ?
C55 C60 1.388(10) . ?
C42 C41 1.370(9) . ?
C42 C43 1.383(10) . ?
C68 C67 1.378(9) . ?
C68 C69 1.396(12) . ?
C29 C34 1.388(9) . ?
C29 C30 1.393(9) . ?
C2 C1 1.541(9) . ?
C56 C57 1.385(11) . ?
C11 C12 1.363(13) . ?
C35 C40 1.367(9) . ?
C35 C36 1.381(9) . ?
C74 C73 1.377(10) . ?
C74 C75 1.385(11) . ?
C45 C44 1.345(12) . ?
C30 C31 1.385(10) . ?
C47 C48 1.387(9) . ?
C47 C52 1.390(9) . ?
C73 C78 1.370(10) . ?
C72 C71 1.388(11) . ?
C72 C67 1.400(10) . ?
C34 C33 1.386(10) . ?
C38 C39 1.328(13) . ?
C38 C37 1.359(12) . ?
C14 C13 1.381(10) . ?
C3 C8 1.376(9) . ?
C65 C66 1.369(11) . ?
C65 C64 1.379(14) . ?
C66 C61 1.384(9) . ?
C15 C20 1.377(10) . ?
C15 C16 1.385(10) . ?
C44 C43 1.385(12) . ?
C61 C62 1.390(9) . ?
C23 C24 1.371(14) . ?
C23 C22 1.392(11) . ?
C6 C5 1.357(13) . ?
C6 C7 1.357(14) . ?
C70 C69 1.349(15) . ?
C70 C71 1.390(14) . ?
C48 C49 1.377(10) . ?
C49 C50 1.370(12) . ?
C52 C51 1.390(10) . ?
C64 C63 1.347(13) . ?
C16 C17 1.376(11) . ?
C37 C36 1.389(10) . ?
C26 C25 1.400(14) . ?
C13 C12 1.362(12) . ?
C40 C39 1.411(12) . ?
C8 C7 1.374(12) . ?
C60 C59 1.377(12) . ?
C50 C51 1.376(12) . ?
C57 C58 1.370(14) . ?
C20 C19 1.389(12) . ?
C31 C32 1.351(14) . ?
C58 C59 1.340(14) . ?
C32 C33 1.374(14) . ?
C17 C18 1.358(14) . ?
C62 C63 1.383(10) . ?
C24 C25 1.361(16) . ?
C75 C76 1.349(15) . ?
C76 C77 1.363(17) . ?
C78 C77 1.393(13) . ?
C19 C18 1.359(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O4 84.60(15) . . ?
O2 Mn1 O5 88.16(15) . . ?
O4 Mn1 O5 88.43(15) . . ?
O2 Mn1 O1 82.12(15) . . ?
O4 Mn1 O1 108.47(15) . . ?
O5 Mn1 O1 159.47(15) . . ?
O2 Mn1 O3 160.30(16) . . ?
O4 Mn1 O3 80.80(14) . . ?
O5 Mn1 O3 104.50(14) . . ?
O1 Mn1 O3 90.02(14) . . ?
O2 Mn1 O6 109.93(16) . . ?
O4 Mn1 O6 163.12(14) . . ?
O5 Mn1 O6 83.65(14) . . ?
O1 Mn1 O6 82.75(15) . . ?
O3 Mn1 O6 86.78(14) . . ?
Cl2 Mn2 Cl3 114.77(9) . . ?
Cl2 Mn2 Cl4 111.24(8) . . ?
Cl3 Mn2 Cl4 106.16(8) . . ?
Cl2 Mn2 Cl1 108.71(8) . . ?
Cl3 Mn2 Cl1 104.15(8) . . ?
Cl4 Mn2 Cl1 111.64(8) . . ?
O3 P3 C29 112.8(3) . . ?
O3 P3 C35 110.7(2) . . ?
C29 P3 C35 105.6(3) . . ?
O3 P3 C27 110.3(2) . . ?
C29 P3 C27 109.1(3) . . ?
C35 P3 C27 108.1(3) . . ?
O1 P1 C9 109.8(3) . . ?
O1 P1 C3 112.4(3) . . ?
C9 P1 C3 107.7(3) . . ?
O1 P1 C1 111.6(2) . . ?
C9 P1 C1 110.9(3) . . ?
C3 P1 C1 104.3(3) . . ?
O6 P6 C67 112.3(3) . . ?
O6 P6 C73 112.0(3) . . ?
C67 P6 C73 106.0(3) . . ?
O6 P6 C53 110.6(2) . . ?
C67 P6 C53 109.3(3) . . ?
C73 P6 C53 106.3(3) . . ?
O2 P2 C21 112.3(3) . . ?
O2 P2 C15 110.9(3) . . ?
C21 P2 C15 106.8(3) . . ?
O2 P2 C1 110.6(2) . . ?
C21 P2 C1 108.3(3) . . ?
C15 P2 C1 107.7(3) . . ?
O5 P5 C55 111.4(3) . . ?
O5 P5 C61 111.0(2) . . ?
C55 P5 C61 106.9(3) . . ?
O5 P5 C53 110.6(2) . . ?
C55 P5 C53 111.9(3) . . ?
C61 P5 C53 104.8(3) . . ?
O4 P4 C41 113.1(3) . . ?
O4 P4 C47 110.1(3) . . ?
C41 P4 C47 108.5(3) . . ?
O4 P4 C27 111.5(2) . . ?
C41 P4 C27 106.7(3) . . ?
C47 P4 C27 106.6(3) . . ?
P3 O3 Mn1 140.1(2) . . ?
P2 O2 Mn1 136.1(2) . . ?
P1 O1 Mn1 137.6(2) . . ?
P5 O5 Mn1 131.5(2) . . ?
P4 O4 Mn1 135.4(2) . . ?
P6 O6 Mn1 139.1(2) . . ?
C11 C10 C9 120.3(7) . . ?
C41 C46 C45 119.2(7) . . ?
C22 C21 C26 121.2(7) . . ?
C22 C21 P2 118.9(5) . . ?
C26 C21 P2 119.8(6) . . ?
C28 C27 P4 109.1(4) . . ?
C28 C27 P3 111.2(4) . . ?
P4 C27 P3 108.7(3) . . ?
C14 C9 C10 118.3(6) . . ?
C14 C9 P1 117.4(5) . . ?
C10 C9 P1 124.1(5) . . ?
C3 C4 C5 119.3(7) . . ?
C56 C55 C60 118.6(6) . . ?
C56 C55 P5 118.5(5) . . ?
C60 C55 P5 122.8(5) . . ?
C41 C42 C43 120.3(7) . . ?
C67 C68 C69 119.9(8) . . ?
C34 C29 C30 119.3(6) . . ?
C34 C29 P3 118.0(5) . . ?
C30 C29 P3 122.6(5) . . ?
C54 C53 P5 106.8(4) . . ?
C54 C53 P6 111.0(4) . . ?
P5 C53 P6 110.5(3) . . ?
C55 C56 C57 120.6(8) . . ?
C2 C1 P2 107.8(4) . . ?
C2 C1 P1 110.4(4) . . ?
P2 C1 P1 108.6(3) . . ?
C12 C11 C10 120.4(7) . . ?
C40 C35 C36 119.1(6) . . ?
C40 C35 P3 122.8(5) . . ?
C36 C35 P3 118.0(5) . . ?
C73 C74 C75 119.5(8) . . ?
C44 C45 C46 120.3(7) . . ?
C31 C30 C29 119.6(8) . . ?
C48 C47 C52 120.8(6) . . ?
C48 C47 P4 122.6(5) . . ?
C52 C47 P4 116.5(5) . . ?
C78 C73 C74 119.6(7) . . ?
C78 C73 P6 122.4(6) . . ?
C74 C73 P6 118.0(5) . . ?
C71 C72 C67 120.6(8) . . ?
C33 C34 C29 119.7(7) . . ?
C39 C38 C37 119.9(7) . . ?
C68 C67 C72 119.2(6) . . ?
C68 C67 P6 123.6(6) . . ?
C72 C67 P6 117.1(5) . . ?
C9 C14 C13 121.2(7) . . ?
C42 C41 C46 120.1(6) . . ?
C42 C41 P4 118.5(5) . . ?
C46 C41 P4 121.3(5) . . ?
C4 C3 C8 120.1(6) . . ?
C4 C3 P1 118.5(5) . . ?
C8 C3 P1 121.4(5) . . ?
C66 C65 C64 120.2(8) . . ?
C65 C66 C61 120.1(7) . . ?
C20 C15 C16 119.2(7) . . ?
C20 C15 P2 114.9(6) . . ?
C16 C15 P2 125.9(5) . . ?
C45 C44 C43 121.0(7) . . ?
C66 C61 C62 118.9(6) . . ?
C66 C61 P5 119.1(5) . . ?
C62 C61 P5 122.0(5) . . ?
C24 C23 C22 119.2(9) . . ?
C5 C6 C7 119.9(7) . . ?
C69 C70 C71 121.6(8) . . ?
C49 C48 C47 118.5(6) . . ?
C44 C43 C42 119.1(7) . . ?
C50 C49 C48 121.3(7) . . ?
C47 C52 C51 119.3(7) . . ?
C63 C64 C65 120.7(7) . . ?
C21 C22 C23 119.9(8) . . ?
C17 C16 C15 119.4(7) . . ?
C38 C37 C36 120.1(7) . . ?
C21 C26 C25 118.0(9) . . ?
C70 C69 C68 120.2(8) . . ?
C12 C13 C14 119.4(8) . . ?
C35 C36 C37 120.3(7) . . ?
C35 C40 C39 118.8(7) . . ?
C3 C8 C7 119.5(8) . . ?
C6 C7 C8 120.8(8) . . ?
C59 C60 C55 119.8(8) . . ?
C49 C50 C51 120.3(6) . . ?
C58 C57 C56 120.1(9) . . ?
C15 C20 C19 120.0(8) . . ?
C32 C31 C30 120.6(8) . . ?
C6 C5 C4 120.3(8) . . ?
C59 C58 C57 119.6(8) . . ?
C31 C32 C33 120.6(7) . . ?
C18 C17 C16 121.3(9) . . ?
C63 C62 C61 120.3(7) . . ?
C25 C24 C23 120.8(9) . . ?
C32 C33 C34 120.0(8) . . ?
C72 C71 C70 118.3(9) . . ?
C13 C12 C11 120.1(8) . . ?
C50 C51 C52 119.8(7) . . ?
C76 C75 C74 121.2(10) . . ?
C75 C76 C77 119.5(9) . . ?
C73 C78 C77 119.5(10) . . ?
C18 C19 C20 120.2(8) . . ?
C64 C63 C62 119.9(8) . . ?
C19 C18 C17 119.9(8) . . ?
C58 C59 C60 121.3(9) . . ?
C38 C39 C40 121.6(8) . . ?
C76 C77 C78 120.6(9) . . ?
C24 C25 C26 120.8(9) . . ?

####################################################################### 
# 
# 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_compound_1_100K_deh
_database_code_depnum_ccdc_archive 'CCDC 2411622'
loop_
_audit_author_name
_audit_author_address
'Aleksander Hoffman'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-12-19 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_date             2024-07-25T17:42:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C78 H72 Mn O6 P6, Cl4 Mn'
_chemical_formula_sum            'C78 H72 Cl4 Mn2 O6 P6'
_chemical_formula_weight         1542.85
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
loop_
_symmetry_equiv_pos_as_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                   11.2747(7)
_cell_length_b                   26.9136(19)
_cell_length_c                   25.1091(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.442(2)
_cell_angle_gamma                90
_cell_volume                     7493.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    142283
_cell_measurement_theta_min      1.986
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4973
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.046
_diffrn_reflns_number            142283
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.997
_reflns_number_total             13263
_reflns_number_gt                12534
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²+5.5308P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13263
_refine_ls_number_parameters     865
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0907
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(12)
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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'
H H 0 0 '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
Mn1 Mn 0.45581(5) 0.64071(2) 0.49178(3) 0.01373(15) Uani 1 1 d . . . . .
Mn2 Mn 0.73691(6) 0.38260(3) 0.70134(3) 0.02030(16) Uani 1 1 d . . . . .
P1 P 0.40851(10) 0.66091(4) 0.35624(4) 0.0168(2) Uani 1 1 d . . . . .
P4 P 0.52161(10) 0.71228(4) 0.60957(4) 0.0150(2) Uani 1 1 d . . . . .
Cl1 Cl 0.66669(11) 0.30745(4) 0.73393(5) 0.0252(3) Uani 1 1 d . . . . .
P6 P 0.37921(10) 0.52148(4) 0.50627(4) 0.0151(2) Uani 1 1 d . . . . .
P2 P 0.65083(10) 0.69099(4) 0.41394(4) 0.0157(2) Uani 1 1 d . . . . .
Cl4 Cl 0.88243(11) 0.36643(5) 0.64607(5) 0.0270(3) Uani 1 1 d . . . . .
Cl3 Cl 0.56634(11) 0.41310(5) 0.64144(5) 0.0290(3) Uani 1 1 d . . . . .
P3 P 0.27287(10) 0.71831(4) 0.54643(4) 0.0153(2) Uani 1 1 d . . . . .
P5 P 0.64484(10) 0.54237(4) 0.53796(5) 0.0173(2) Uani 1 1 d . . . . .
Cl2 Cl 0.81607(13) 0.43318(5) 0.77500(5) 0.0343(3) Uani 1 1 d . . . . .
O2 O 0.5897(3) 0.68876(11) 0.46246(12) 0.0160(6) Uani 1 1 d . . . . .
O4 O 0.5215(3) 0.66617(11) 0.57591(12) 0.0167(6) Uani 1 1 d . . . . .
O1 O 0.3739(3) 0.64051(12) 0.40680(12) 0.0173(7) Uani 1 1 d . . . . .
O6 O 0.3456(3) 0.57559(11) 0.50200(12) 0.0171(6) Uani 1 1 d . . . . .
O3 O 0.3025(3) 0.68578(11) 0.50228(12) 0.0168(6) Uani 1 1 d . . . . .
O5 O 0.6067(3) 0.58777(11) 0.50475(12) 0.0176(7) Uani 1 1 d . . . . .
C26 C 0.7044(4) 0.76917(19) 0.34747(19) 0.0233(10) Uani 1 1 d . . . . .
H26 H 0.723982 0.744644 0.323274 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6641(4) 0.75504(17) 0.39433(18) 0.0188(9) Uani 1 1 d . . . . .
C41 C 0.5018(4) 0.69973(18) 0.67748(17) 0.0198(10) Uani 1 1 d . . . . .
C20 C 0.8534(4) 0.65339(17) 0.48001(19) 0.0202(10) Uani 1 1 d . . . . .
H20 H 0.811276 0.660052 0.508749 0.024 Uiso 1 1 calc R U . . .
C28 C 0.4458(4) 0.78605(18) 0.53379(19) 0.0214(10) Uani 1 1 d . . . . .
H28A H 0.516014 0.805854 0.550097 0.032 Uiso 1 1 calc R U . . .
H28B H 0.468098 0.764088 0.506068 0.032 Uiso 1 1 calc R U . . .
H28C H 0.380628 0.808237 0.517139 0.032 Uiso 1 1 calc R U . . .
C47 C 0.6638(4) 0.74431(17) 0.61594(18) 0.0179(9) Uani 1 1 d . . . . .
C36 C 0.0868(4) 0.75041(18) 0.46893(18) 0.0205(10) Uani 1 1 d . . . . .
H36 H 0.101729 0.720706 0.450793 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8006(4) 0.66477(17) 0.42702(19) 0.0187(9) Uani 1 1 d . . . . .
C75 C 0.0676(5) 0.4810(2) 0.5533(2) 0.0343(13) Uani 1 1 d . . . . .
H75 H -0.006472 0.496537 0.556501 0.041 Uiso 1 1 calc R U . . .
C34 C 0.2379(4) 0.63299(18) 0.60136(19) 0.0209(10) Uani 1 1 d . . . . .
H34 H 0.266479 0.616369 0.572789 0.025 Uiso 1 1 calc R U . . .
C66 C 0.7703(4) 0.60629(19) 0.6124(2) 0.0228(10) Uani 1 1 d . . . . .
H66 H 0.736076 0.63142 0.587718 0.027 Uiso 1 1 calc R U . . .
C29 C 0.2240(4) 0.68398(17) 0.59977(17) 0.0178(9) Uani 1 1 d . . . . .
C73 C 0.2645(4) 0.48525(17) 0.52957(18) 0.0180(9) Uani 1 1 d . . . . .
C9 C 0.3714(4) 0.72560(18) 0.34683(19) 0.0214(10) Uani 1 1 d . . . . .
C27 C 0.4031(4) 0.75465(17) 0.57782(17) 0.0160(9) Uani 1 1 d . . . . .
H27 H 0.379662 0.777044 0.605954 0.019 Uiso 1 1 calc R U . . .
C50 C 0.8889(5) 0.7887(2) 0.6228(2) 0.0278(11) Uani 1 1 d . . . . .
H50 H 0.965808 0.803861 0.625352 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7466(4) 0.55665(19) 0.59967(19) 0.0235(10) Uani 1 1 d . . . . .
C67 C 0.3958(4) 0.49620(17) 0.44158(18) 0.0187(9) Uani 1 1 d . . . . .
C35 C 0.1578(4) 0.76211(17) 0.51878(18) 0.0181(9) Uani 1 1 d . . . . .
C19 C 0.9677(5) 0.63225(18) 0.4910(2) 0.0264(11) Uani 1 1 d . . . . .
H19 H 1.004017 0.624708 0.527246 0.032 Uiso 1 1 calc R U . . .
C46 C 0.4619(4) 0.7357(2) 0.71042(19) 0.0252(11) Uani 1 1 d . . . . .
H46 H 0.435023 0.767115 0.695677 0.03 Uiso 1 1 calc R U . . .
C74 C 0.1560(4) 0.50804(19) 0.5349(2) 0.0259(11) Uani 1 1 d . . . . .
H74 H 0.143118 0.542123 0.525807 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1802(4) 0.70829(18) 0.6413(2) 0.0231(10) Uani 1 1 d . . . . .
H30 H 0.169039 0.743286 0.640115 0.028 Uiso 1 1 calc R U . . .
C39 C 0.0439(4) 0.83733(18) 0.5216(2) 0.0239(10) Uani 1 1 d . . . . .
H39 H 0.028722 0.867088 0.539577 0.029 Uiso 1 1 calc R U . . .
C72 C 0.3340(5) 0.52011(19) 0.39562(19) 0.0244(10) Uani 1 1 d . . . . .
H72 H 0.288888 0.549367 0.399058 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7159(5) 0.8194(2) 0.3360(2) 0.0286(11) Uani 1 1 d . . . . .
H25 H 0.743949 0.82897 0.304103 0.034 Uiso 1 1 calc R U . . .
C55 C 0.7215(4) 0.49850(18) 0.5023(2) 0.0224(10) Uani 1 1 d . . . . .
C42 C 0.5380(4) 0.65355(19) 0.6995(2) 0.0235(10) Uani 1 1 d . . . . .
H42 H 0.56387 0.62854 0.677497 0.028 Uiso 1 1 calc R U . . .
C38 C -0.0270(4) 0.82535(19) 0.4720(2) 0.0273(11) Uani 1 1 d . . . . .
H38 H -0.090209 0.846971 0.456183 0.033 Uiso 1 1 calc R U . . .
C51 C 0.8430(4) 0.75956(19) 0.5783(2) 0.0254(11) Uani 1 1 d . . . . .
H51 H 0.888296 0.75476 0.550293 0.03 Uiso 1 1 calc R U . . .
C53 C 0.5140(4) 0.51187(17) 0.55748(18) 0.0167(9) Uani 1 1 d . . . . .
H53 H 0.530124 0.475465 0.562424 0.02 Uiso 1 1 calc R U . . .
C16 C 0.8614(4) 0.6544(2) 0.3852(2) 0.0258(11) Uani 1 1 d . . . . .
H16 H 0.825936 0.662292 0.34888 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6368(4) 0.79161(18) 0.42923(19) 0.0223(10) Uani 1 1 d . . . . .
H22 H 0.610616 0.782276 0.461708 0.027 Uiso 1 1 calc R U . . .
C68 C 0.4610(5) 0.45334(18) 0.4362(2) 0.0245(10) Uani 1 1 d . . . . .
H68 H 0.502235 0.436672 0.467508 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1370(6) 0.5979(3) 0.2524(2) 0.0458(16) Uani 1 1 d . . . . .
H5 H 0.052517 0.594668 0.250676 0.055 Uiso 1 1 calc R U . . .
C37 C -0.0055(4) 0.78195(19) 0.4457(2) 0.0249(11) Uani 1 1 d . . . . .
H37 H -0.053974 0.773785 0.411812 0.03 Uiso 1 1 calc R U . . .
C14 C 0.3157(4) 0.74957(18) 0.3846(2) 0.0235(10) Uani 1 1 d . . . . .
H14 H 0.296639 0.731662 0.414562 0.028 Uiso 1 1 calc R U . . .
C60 C 0.7368(5) 0.44877(19) 0.5173(2) 0.0324(12) Uani 1 1 d . . . . .
H60 H 0.706197 0.436687 0.547661 0.039 Uiso 1 1 calc R U . . .
C76 C 0.0863(5) 0.4314(2) 0.5672(2) 0.0287(12) Uani 1 1 d . . . . .
H76 H 0.025418 0.413075 0.580217 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0285(5) 0.62224(19) 0.4491(2) 0.0292(12) Uani 1 1 d . . . . .
H18 H 1.107196 0.608353 0.456605 0.035 Uiso 1 1 calc R U . . .
C31 C 0.1530(5) 0.6809(2) 0.6845(2) 0.0270(11) Uani 1 1 d . . . . .
H31 H 0.123087 0.697209 0.712859 0.032 Uiso 1 1 calc R U . . .
C52 C 0.7306(4) 0.73745(18) 0.57478(18) 0.0203(10) Uani 1 1 d . . . . .
H52 H 0.69898 0.717559 0.544236 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3990(5) 0.7518(2) 0.3028(2) 0.0292(12) Uani 1 1 d . . . . .
H10 H 0.436263 0.735419 0.276708 0.035 Uiso 1 1 calc R U . . .
C71 C 0.3388(5) 0.5009(2) 0.3448(2) 0.0323(12) Uani 1 1 d . . . . .
H71 H 0.29672 0.51709 0.313345 0.039 Uiso 1 1 calc R U . . .
C40 C 0.1366(4) 0.80603(17) 0.54494(19) 0.0201(10) Uani 1 1 d . . . . .
H40 H 0.185401 0.814496 0.578648 0.024 Uiso 1 1 calc R U . . .
C43 C 0.5365(5) 0.6440(2) 0.7536(2) 0.0294(12) Uani 1 1 d . . . . .
H43 H 0.561551 0.612509 0.76856 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7110(5) 0.7734(2) 0.6603(2) 0.0302(12) Uani 1 1 d . . . . .
H48 H 0.666941 0.778218 0.688777 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3311(4) 0.62832(19) 0.29771(18) 0.0230(10) Uani 1 1 d . . . . .
C33 C 0.2102(5) 0.60597(19) 0.6445(2) 0.0262(11) Uani 1 1 d . . . . .
H33 H 0.219449 0.57088 0.645396 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2071(5) 0.6241(2) 0.2947(2) 0.0346(13) Uani 1 1 d . . . . .
H4 H 0.169875 0.639126 0.321669 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6472(5) 0.84139(19) 0.4174(2) 0.0285(11) Uani 1 1 d . . . . .
H23 H 0.627014 0.86603 0.441291 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4859(4) 0.53438(18) 0.61077(19) 0.0220(10) Uani 1 1 d . . . . .
H54A H 0.555963 0.530169 0.63983 0.033 Uiso 1 1 calc R U . . .
H54B H 0.467806 0.569844 0.605488 0.033 Uiso 1 1 calc R U . . .
H54C H 0.416157 0.517332 0.620618 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5996(5) 0.59837(19) 0.3663(2) 0.0265(11) Uani 1 1 d . . . . .
H2A H 0.686039 0.593298 0.367407 0.04 Uiso 1 1 calc R U . . .
H2B H 0.578253 0.587242 0.400522 0.04 Uiso 1 1 calc R U . . .
H2C H 0.553586 0.579201 0.336312 0.04 Uiso 1 1 calc R U . . .
C56 C 0.7698(5) 0.5158(2) 0.4583(2) 0.0286(11) Uani 1 1 d . . . . .
H56 H 0.76246 0.549928 0.448506 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2878(5) 0.8000(2) 0.3786(2) 0.0317(12) Uani 1 1 d . . . . .
H13 H 0.249364 0.816513 0.404272 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5691(4) 0.65435(17) 0.35786(17) 0.0178(9) Uani 1 1 d . . . . .
H1 H 0.589974 0.665981 0.322871 0.021 Uiso 1 1 calc R U . . .
C78 C 0.2823(5) 0.43566(19) 0.5434(2) 0.0257(11) Uani 1 1 d . . . . .
H78 H 0.356062 0.419889 0.540132 0.031 Uiso 1 1 calc R U . . .
C65 C 0.8437(5) 0.6194(2) 0.6609(2) 0.0323(12) Uani 1 1 d . . . . .
H65 H 0.861644 0.653346 0.669093 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9750(5) 0.6324(2) 0.3965(2) 0.0312(12) Uani 1 1 d . . . . .
H17 H 1.015875 0.624242 0.367743 0.037 Uiso 1 1 calc R U . . .
C8 C 0.3843(5) 0.6076(2) 0.2574(2) 0.0323(12) Uani 1 1 d . . . . .
H8 H 0.468599 0.610836 0.258481 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6869(5) 0.8552(2) 0.3707(2) 0.0277(11) Uani 1 1 d . . . . .
H24 H 0.694263 0.889414 0.362529 0.033 Uiso 1 1 calc R U . . .
C32 C 0.1690(5) 0.6304(2) 0.6863(2) 0.0284(11) Uani 1 1 d . . . . .
H32 H 0.151905 0.612005 0.716317 0.034 Uiso 1 1 calc R U . . .
C77 C 0.1927(5) 0.4088(2) 0.5621(2) 0.0304(12) Uani 1 1 d . . . . .
H77 H 0.20522 0.374775 0.571447 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4614(5) 0.7256(2) 0.7642(2) 0.0315(12) Uani 1 1 d . . . . .
H45 H 0.43516 0.750277 0.786548 0.038 Uiso 1 1 calc R U . . .
C64 C 0.8907(5) 0.5826(2) 0.6973(2) 0.0355(13) Uani 1 1 d . . . . .
H64 H 0.93903 0.591373 0.731058 0.043 Uiso 1 1 calc R U . . .
C70 C 0.4047(5) 0.4583(2) 0.3397(2) 0.0335(13) Uani 1 1 d . . . . .
H70 H 0.407476 0.445333 0.304753 0.04 Uiso 1 1 calc R U . . .
C62 C 0.7967(5) 0.5199(2) 0.6361(2) 0.0362(13) Uani 1 1 d . . . . .
H62 H 0.782176 0.485794 0.627525 0.043 Uiso 1 1 calc R U . . .
C44 C 0.4990(5) 0.6798(2) 0.7857(2) 0.0341(13) Uani 1 1 d . . . . .
H44 H 0.498857 0.673009 0.82279 0.041 Uiso 1 1 calc R U . . .
C58 C 0.8415(5) 0.4342(2) 0.4439(3) 0.0426(15) Uani 1 1 d . . . . .
H58 H 0.881828 0.412008 0.423691 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1918(6) 0.5770(3) 0.2135(2) 0.0446(16) Uani 1 1 d . . . . .
H6 H 0.144736 0.558756 0.184766 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3161(5) 0.8259(2) 0.3350(2) 0.0351(13) Uani 1 1 d . . . . .
H12 H 0.297432 0.860289 0.330799 0.042 Uiso 1 1 calc R U . . .
C63 C 0.8679(5) 0.5337(2) 0.6849(2) 0.0422(15) Uani 1 1 d . . . . .
H63 H 0.901085 0.508732 0.71007 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3130(6) 0.5818(2) 0.2153(2) 0.0404(15) Uani 1 1 d . . . . .
H7 H 0.349021 0.56749 0.187541 0.048 Uiso 1 1 calc R U . . .
C59 C 0.7965(5) 0.4170(2) 0.4878(3) 0.0414(15) Uani 1 1 d . . . . .
H59 H 0.806573 0.383014 0.497984 0.05 Uiso 1 1 calc R U . . .
C57 C 0.8281(5) 0.4837(2) 0.4289(3) 0.0399(14) Uani 1 1 d . . . . .
H57 H 0.859032 0.495429 0.398462 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4658(5) 0.4348(2) 0.3849(2) 0.0336(13) Uani 1 1 d . . . . .
H69 H 0.511645 0.405807 0.381177 0.04 Uiso 1 1 calc R U . . .
C11 C 0.3719(5) 0.8018(2) 0.2974(2) 0.0364(13) Uani 1 1 d . . . . .
H11 H 0.39157 0.819841 0.267691 0.044 Uiso 1 1 calc R U . . .
C49 C 0.8238(5) 0.7954(2) 0.6629(2) 0.0366(14) Uani 1 1 d . . . . .
H49 H 0.8558 0.815538 0.693188 0.044 Uiso 1 1 calc R 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
Mn1 O1 2.166(3) . ?
Mn1 O3 2.167(3) . ?
Mn1 O6 2.190(3) . ?
Mn1 O5 2.198(3) . ?
Mn1 O2 2.213(3) . ?
Mn1 O4 2.216(3) . ?
Mn2 Cl2 2.3393(14) . ?
Mn2 Cl3 2.3635(14) . ?
Mn2 Cl1 2.3709(13) . ?
Mn2 Cl4 2.3732(14) . ?
P1 O1 1.498(3) . ?
P1 C9 1.796(5) . ?
P1 C3 1.796(5) . ?
P1 C1 1.813(5) . ?
P4 O4 1.501(3) . ?
P4 C41 1.792(4) . ?
P4 C47 1.801(5) . ?
P4 C27 1.826(5) . ?
P6 O6 1.504(3) . ?
P6 C73 1.800(5) . ?
P6 C67 1.802(5) . ?
P6 C53 1.823(4) . ?
P2 O2 1.506(3) . ?
P2 C15 1.805(5) . ?
P2 C21 1.806(5) . ?
P2 C1 1.826(4) . ?
P3 O3 1.497(3) . ?
P3 C29 1.794(5) . ?
P3 C35 1.797(5) . ?
P3 C27 1.820(5) . ?
P5 O5 1.498(3) . ?
P5 C61 1.795(5) . ?
P5 C55 1.795(5) . ?
P5 C53 1.830(5) . ?
C26 C21 1.389(7) . ?
C26 C25 1.392(7) . ?
C21 C22 1.389(7) . ?
C41 C42 1.392(7) . ?
C41 C46 1.400(7) . ?
C20 C15 1.390(7) . ?
C20 C19 1.390(7) . ?
C28 C27 1.537(6) . ?
C47 C48 1.387(7) . ?
C47 C52 1.397(7) . ?
C36 C37 1.387(7) . ?
C36 C35 1.394(6) . ?
C15 C16 1.383(7) . ?
C75 C74 1.379(7) . ?
C75 C76 1.387(8) . ?
C34 C29 1.381(7) . ?
C34 C33 1.385(7) . ?
C66 C61 1.388(7) . ?
C66 C65 1.389(7) . ?
C29 C30 1.395(7) . ?
C73 C78 1.385(7) . ?
C73 C74 1.396(7) . ?
C9 C14 1.388(7) . ?
C9 C10 1.393(7) . ?
C50 C49 1.362(8) . ?
C50 C51 1.386(7) . ?
C61 C62 1.394(7) . ?
C67 C68 1.387(7) . ?
C67 C72 1.393(7) . ?
C35 C40 1.394(6) . ?
C19 C18 1.382(8) . ?
C46 C45 1.378(7) . ?
C30 C31 1.391(7) . ?
C39 C40 1.387(7) . ?
C39 C38 1.389(7) . ?
C72 C71 1.387(7) . ?
C25 C24 1.379(8) . ?
C55 C60 1.392(7) . ?
C55 C56 1.399(7) . ?
C42 C43 1.385(7) . ?
C38 C37 1.385(7) . ?
C51 C52 1.388(7) . ?
C53 C54 1.553(6) . ?
C16 C17 1.394(8) . ?
C22 C23 1.382(7) . ?
C68 C69 1.392(7) . ?
C5 C6 1.369(9) . ?
C5 C4 1.393(8) . ?
C14 C13 1.396(7) . ?
C60 C59 1.384(8) . ?
C76 C77 1.371(8) . ?
C18 C17 1.375(8) . ?
C31 C32 1.370(8) . ?
C10 C11 1.381(8) . ?
C71 C70 1.385(8) . ?
C43 C44 1.369(8) . ?
C48 C49 1.394(8) . ?
C3 C8 1.384(7) . ?
C3 C4 1.391(7) . ?
C33 C32 1.388(7) . ?
C23 C24 1.378(7) . ?
C2 C1 1.551(7) . ?
C56 C57 1.378(8) . ?
C13 C12 1.383(8) . ?
C78 C77 1.392(7) . ?
C65 C64 1.388(8) . ?
C8 C7 1.391(8) . ?
C45 C44 1.383(8) . ?
C64 C63 1.366(9) . ?
C70 C69 1.371(8) . ?
C62 C63 1.390(8) . ?
C58 C59 1.375(9) . ?
C58 C57 1.385(9) . ?
C6 C7 1.366(9) . ?
C12 C11 1.385(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 85.08(12) . . ?
O1 Mn1 O6 87.94(11) . . ?
O3 Mn1 O6 87.23(12) . . ?
O1 Mn1 O5 108.94(12) . . ?
O3 Mn1 O5 163.38(11) . . ?
O6 Mn1 O5 84.50(12) . . ?
O1 Mn1 O2 82.43(11) . . ?
O3 Mn1 O2 108.72(12) . . ?
O6 Mn1 O2 160.45(11) . . ?
O5 Mn1 O2 82.63(12) . . ?
O1 Mn1 O4 161.58(12) . . ?
O3 Mn1 O4 81.20(11) . . ?
O6 Mn1 O4 103.54(11) . . ?
O5 Mn1 O4 86.75(11) . . ?
O2 Mn1 O4 90.37(11) . . ?
Cl2 Mn2 Cl3 116.80(6) . . ?
Cl2 Mn2 Cl1 109.08(5) . . ?
Cl3 Mn2 Cl1 103.40(5) . . ?
Cl2 Mn2 Cl4 111.34(5) . . ?
Cl3 Mn2 Cl4 105.10(5) . . ?
Cl1 Mn2 Cl4 110.79(5) . . ?
O1 P1 C9 112.1(2) . . ?
O1 P1 C3 110.6(2) . . ?
C9 P1 C3 107.4(2) . . ?
O1 P1 C1 110.95(19) . . ?
C9 P1 C1 107.8(2) . . ?
C3 P1 C1 107.8(2) . . ?
O4 P4 C41 113.1(2) . . ?
O4 P4 C47 110.9(2) . . ?
C41 P4 C47 105.6(2) . . ?
O4 P4 C27 110.13(19) . . ?
C41 P4 C27 109.0(2) . . ?
C47 P4 C27 108.0(2) . . ?
O6 P6 C73 111.2(2) . . ?
O6 P6 C67 111.6(2) . . ?
C73 P6 C67 106.7(2) . . ?
O6 P6 C53 110.78(19) . . ?
C73 P6 C53 104.5(2) . . ?
C67 P6 C53 111.9(2) . . ?
O2 P2 C15 112.8(2) . . ?
O2 P2 C21 109.3(2) . . ?
C15 P2 C21 107.6(2) . . ?
O2 P2 C1 111.2(2) . . ?
C15 P2 C1 104.7(2) . . ?
C21 P2 C1 111.1(2) . . ?
O3 P3 C29 113.0(2) . . ?
O3 P3 C35 109.87(19) . . ?
C29 P3 C35 109.2(2) . . ?
O3 P3 C27 111.36(19) . . ?
C29 P3 C27 106.6(2) . . ?
C35 P3 C27 106.5(2) . . ?
O5 P5 C61 112.3(2) . . ?
O5 P5 C55 112.0(2) . . ?
C61 P5 C55 106.3(2) . . ?
O5 P5 C53 110.55(19) . . ?
C61 P5 C53 106.6(2) . . ?
C55 P5 C53 108.8(2) . . ?
P2 O2 Mn1 137.09(18) . . ?
P4 O4 Mn1 139.30(19) . . ?
P1 O1 Mn1 134.76(19) . . ?
P6 O6 Mn1 129.98(18) . . ?
P3 O3 Mn1 135.02(18) . . ?
P5 O5 Mn1 138.41(18) . . ?
C21 C26 C25 119.8(5) . . ?
C26 C21 C22 119.0(4) . . ?
C26 C21 P2 123.2(4) . . ?
C22 C21 P2 117.7(4) . . ?
C42 C41 C46 119.0(4) . . ?
C42 C41 P4 118.0(4) . . ?
C46 C41 P4 122.7(4) . . ?
C15 C20 C19 120.1(5) . . ?
C48 C47 C52 119.3(4) . . ?
C48 C47 P4 123.2(4) . . ?
C52 C47 P4 117.5(3) . . ?
C37 C36 C35 120.3(4) . . ?
C16 C15 C20 119.9(4) . . ?
C16 C15 P2 121.1(4) . . ?
C20 C15 P2 119.0(4) . . ?
C74 C75 C76 120.4(5) . . ?
C29 C34 C33 120.3(4) . . ?
C61 C66 C65 120.3(5) . . ?
C34 C29 C30 119.9(4) . . ?
C34 C29 P3 119.0(3) . . ?
C30 C29 P3 121.0(4) . . ?
C78 C73 C74 119.3(4) . . ?
C78 C73 P6 121.6(4) . . ?
C74 C73 P6 119.1(4) . . ?
C14 C9 C10 120.0(5) . . ?
C14 C9 P1 119.0(4) . . ?
C10 C9 P1 121.0(4) . . ?
C28 C27 P3 108.5(3) . . ?
C28 C27 P4 110.9(3) . . ?
P3 C27 P4 108.8(2) . . ?
C49 C50 C51 119.9(5) . . ?
C66 C61 C62 119.6(5) . . ?
C66 C61 P5 118.1(4) . . ?
C62 C61 P5 122.2(4) . . ?
C68 C67 C72 119.9(4) . . ?
C68 C67 P6 123.0(4) . . ?
C72 C67 P6 117.0(4) . . ?
C40 C35 C36 119.7(4) . . ?
C40 C35 P3 123.2(4) . . ?
C36 C35 P3 117.1(4) . . ?
C18 C19 C20 119.9(5) . . ?
C45 C46 C41 120.1(5) . . ?
C75 C74 C73 120.0(5) . . ?
C31 C30 C29 119.4(5) . . ?
C40 C39 C38 120.3(5) . . ?
C71 C72 C67 119.6(5) . . ?
C24 C25 C26 120.5(5) . . ?
C60 C55 C56 119.1(5) . . ?
C60 C55 P5 123.0(4) . . ?
C56 C55 P5 117.8(4) . . ?
C43 C42 C41 120.0(5) . . ?
C37 C38 C39 120.1(5) . . ?
C50 C51 C52 119.8(5) . . ?
C54 C53 P6 106.1(3) . . ?
C54 C53 P5 110.9(3) . . ?
P6 C53 P5 110.9(2) . . ?
C15 C16 C17 119.6(5) . . ?
C23 C22 C21 120.9(5) . . ?
C67 C68 C69 119.9(5) . . ?
C6 C5 C4 119.0(6) . . ?
C38 C37 C36 119.9(5) . . ?
C9 C14 C13 119.9(5) . . ?
C59 C60 C55 119.9(5) . . ?
C77 C76 C75 119.9(5) . . ?
C17 C18 C19 120.0(5) . . ?
C32 C31 C30 120.4(5) . . ?
C51 C52 C47 120.3(4) . . ?
C11 C10 C9 119.6(5) . . ?
C70 C71 C72 120.3(5) . . ?
C39 C40 C35 119.8(4) . . ?
C44 C43 C42 120.5(5) . . ?
C47 C48 C49 119.4(5) . . ?
C8 C3 C4 119.4(5) . . ?
C8 C3 P1 125.8(4) . . ?
C4 C3 P1 114.8(4) . . ?
C34 C33 C32 119.8(5) . . ?
C3 C4 C5 120.6(6) . . ?
C24 C23 C22 119.9(5) . . ?
C57 C56 C55 120.4(5) . . ?
C12 C13 C14 119.8(5) . . ?
C2 C1 P1 107.0(3) . . ?
C2 C1 P2 110.6(3) . . ?
P1 C1 P2 109.1(2) . . ?
C73 C78 C77 120.2(5) . . ?
C64 C65 C66 119.5(5) . . ?
C18 C17 C16 120.5(5) . . ?
C3 C8 C7 119.3(5) . . ?
C23 C24 C25 119.9(5) . . ?
C31 C32 C33 120.3(5) . . ?
C76 C77 C78 120.2(5) . . ?
C46 C45 C44 120.1(5) . . ?
C63 C64 C65 120.3(5) . . ?
C69 C70 C71 120.2(5) . . ?
C63 C62 C61 119.3(5) . . ?
C43 C44 C45 120.2(5) . . ?
C59 C58 C57 120.2(5) . . ?
C7 C6 C5 121.0(5) . . ?
C13 C12 C11 120.1(5) . . ?
C64 C63 C62 120.9(5) . . ?
C6 C7 C8 120.7(6) . . ?
C58 C59 C60 120.4(5) . . ?
C56 C57 C58 119.9(6) . . ?
C70 C69 C68 120.2(5) . . ?
C10 C11 C12 120.6(5) . . ?
C50 C49 C48 121.3(5) . . ?

