# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 2048395'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C24 H20 P), Cl4 Mn
;
_chemical_formula_sum            'C48 H40 Cl4 Mn P2'
_chemical_formula_weight         875.48

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

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

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

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

_cell_length_a                   11.0564(7)
_cell_length_b                   19.5819(12)
_cell_length_c                   20.3037(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.538(5)
_cell_angle_gamma                90
_cell_volume                     4394.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12975
_cell_measurement_theta_min      3.625
_cell_measurement_theta_max      30.656

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12975
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.625
_diffrn_reflns_theta_max         30.656
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6015
_reflns_number_gt                3833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6015
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1839
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.0000 0.54371(3) 0.2500 0.04497(19) Uani 1 2 d S T P . .
Cl1 Cl -0.13124(6) 0.47305(4) 0.31249(3) 0.0486(2) Uani 1 1 d . . . . .
Cl2 Cl 0.10972(7) 0.61461(4) 0.32657(4) 0.0661(3) Uani 1 1 d . . . . .
P P 0.59082(6) 0.63245(3) 0.42398(3) 0.04171(19) Uani 1 1 d . . . . .
C1A C 0.4848(3) 0.66141(13) 0.48349(14) 0.0497(6) Uani 1 1 d . . . . .
C2A C 0.5226(3) 0.70906(16) 0.53067(16) 0.0654(9) Uani 1 1 d . . . . .
H2A H 0.6020 0.7248 0.5312 0.078 Uiso 1 1 calc R U . . .
C3A C 0.4438(4) 0.73286(16) 0.57632(17) 0.0732(10) Uani 1 1 d . . . . .
H3A H 0.4700 0.7644 0.6078 0.088 Uiso 1 1 calc R U . . .
C4A C 0.3272(4) 0.7104(2) 0.57554(18) 0.0824(12) Uani 1 1 d . . . . .
H4A H 0.2734 0.7276 0.6058 0.099 Uiso 1 1 calc R U . . .
C5A C 0.2885(3) 0.6622(2) 0.53025(19) 0.0837(12) Uani 1 1 d . . . . .
H5A H 0.2095 0.6460 0.5311 0.100 Uiso 1 1 calc R U . . .
C6A C 0.3660(3) 0.63774(18) 0.48376(17) 0.0637(8) Uani 1 1 d . . . . .
H6A H 0.3393 0.6057 0.4528 0.076 Uiso 1 1 calc R U . . .
C1B C 0.5300(2) 0.56079(13) 0.37966(12) 0.0419(6) Uani 1 1 d . . . . .
C2B C 0.4293(3) 0.57022(18) 0.33809(15) 0.0580(8) Uani 1 1 d . . . . .
H2B H 0.3972 0.6137 0.3320 0.070 Uiso 1 1 calc R U . . .
C3B C 0.3767(3) 0.5151(2) 0.30580(14) 0.0652(9) Uani 1 1 d . . . . .
H3B H 0.3089 0.5215 0.2784 0.078 Uiso 1 1 calc R U . . .
C4B C 0.4247(3) 0.45101(18) 0.31426(16) 0.0649(9) Uani 1 1 d . . . . .
H4B H 0.3888 0.4137 0.2932 0.078 Uiso 1 1 calc R U . . .
C5B C 0.5267(3) 0.44198(15) 0.35425(15) 0.0600(8) Uani 1 1 d . . . . .
H5B H 0.5598 0.3986 0.3593 0.072 Uiso 1 1 calc R U . . .
C6B C 0.5797(3) 0.49626(14) 0.38660(13) 0.0475(6) Uani 1 1 d . . . . .
H6B H 0.6487 0.4897 0.4131 0.057 Uiso 1 1 calc R U . . .
C1C C 0.7264(2) 0.60788(13) 0.46810(12) 0.0417(6) Uani 1 1 d . . . . .
C2C C 0.7163(3) 0.57180(17) 0.52655(14) 0.0567(7) Uani 1 1 d . . . . .
H2C H 0.6402 0.5623 0.5426 0.068 Uiso 1 1 calc R U . . .
C3C C 0.8190(3) 0.54972(18) 0.56125(15) 0.0632(8) Uani 1 1 d . . . . .
H3C H 0.8117 0.5254 0.6003 0.076 Uiso 1 1 calc R U . . .
C4C C 0.9324(3) 0.56418(17) 0.53727(15) 0.0596(8) Uani 1 1 d . . . . .
H4C H 1.0015 0.5503 0.5607 0.071 Uiso 1 1 calc R U . . .
C5C C 0.9426(3) 0.59888(16) 0.47916(15) 0.0585(8) Uani 1 1 d . . . . .
H5C H 1.0188 0.6078 0.4629 0.070 Uiso 1 1 calc R U . . .
C6C C 0.8403(3) 0.62072(14) 0.44451(14) 0.0509(7) Uani 1 1 d . . . . .
H6C H 0.8482 0.6442 0.4051 0.061 Uiso 1 1 calc R U . . .
C1D C 0.6200(3) 0.69947(13) 0.36586(14) 0.0466(6) Uani 1 1 d . . . . .
C2D C 0.5765(3) 0.76551(15) 0.37392(17) 0.0632(8) Uani 1 1 d . . . . .
H2D H 0.5312 0.7764 0.4104 0.076 Uiso 1 1 calc R U . . .
C3D C 0.6007(4) 0.81512(16) 0.32732(18) 0.0748(10) Uani 1 1 d . . . . .
H3D H 0.5706 0.8591 0.3322 0.090 Uiso 1 1 calc R U . . .
C4D C 0.6693(4) 0.79926(17) 0.27404(18) 0.0761(10) Uani 1 1 d . . . . .
H4D H 0.6870 0.8329 0.2434 0.091 Uiso 1 1 calc R U . . .
C5D C 0.7117(4) 0.73417(18) 0.26566(17) 0.0736(10) Uani 1 1 d . . . . .
H5D H 0.7572 0.7238 0.2291 0.088 Uiso 1 1 calc R U . . .
C6D C 0.6876(3) 0.68383(15) 0.31099(14) 0.0587(8) Uani 1 1 d . . . . .
H6D H 0.7163 0.6397 0.3049 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Cl2 2.3905(8) . ?
Mn Cl2 2.3906(8) 2 ?
Mn Cl1 2.3935(7) . ?
Mn Cl1 2.3935(7) 2 ?
P C1B 1.788(3) . ?
P C1C 1.791(3) . ?
P C1D 1.800(3) . ?
P C1A 1.798(3) . ?
C1A C6A 1.393(4) . ?
C1A C2A 1.394(4) . ?
C2A C3A 1.371(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.362(6) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.378(6) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.378(5) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.391(4) . ?
C1B C6B 1.384(4) . ?
C2B C3B 1.383(5) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.372(5) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.383(5) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.373(4) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C6C 1.383(4) . ?
C1C C2C 1.388(4) . ?
C2C C3C 1.389(4) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.386(5) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.369(4) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.384(4) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C1D C6D 1.392(4) . ?
C1D C2D 1.391(4) . ?
C2D C3D 1.387(4) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.373(5) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.371(5) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.380(4) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn Cl2 108.99(5) . 2 ?
Cl2 Mn Cl1 107.18(3) . . ?
Cl2 Mn Cl1 112.10(3) 2 . ?
Cl2 Mn Cl1 112.10(3) . 2 ?
Cl2 Mn Cl1 107.18(3) 2 2 ?
Cl1 Mn Cl1 109.36(4) . 2 ?
C1B P C1C 109.82(12) . . ?
C1B P C1D 108.28(12) . . ?
C1C P C1D 111.20(13) . . ?
C1B P C1A 110.04(13) . . ?
C1C P C1A 107.49(13) . . ?
C1D P C1A 110.01(12) . . ?
C6A C1A C2A 119.1(3) . . ?
C6A C1A P 122.0(2) . . ?
C2A C1A P 119.0(2) . . ?
C3A C2A C1A 120.5(4) . . ?
C3A C2A H2A 119.7 . . ?
C1A C2A H2A 119.7 . . ?
C4A C3A C2A 120.0(4) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 120.5(4) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C1A 119.4(3) . . ?
C5A C6A H6A 120.3 . . ?
C1A C6A H6A 120.3 . . ?
C2B C1B C6B 119.5(3) . . ?
C2B C1B P 119.0(2) . . ?
C6B C1B P 121.5(2) . . ?
C3B C2B C1B 120.3(3) . . ?
C3B C2B H2B 119.9 . . ?
C1B C2B H2B 119.9 . . ?
C4B C3B C2B 119.9(3) . . ?
C4B C3B H3B 120.1 . . ?
C2B C3B H3B 120.1 . . ?
C5B C4B C3B 119.8(3) . . ?
C5B C4B H4B 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C4B C5B C6B 120.8(3) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C5B C6B C1B 119.7(3) . . ?
C5B C6B H6B 120.2 . . ?
C1B C6B H6B 120.2 . . ?
C6C C1C C2C 118.9(3) . . ?
C6C C1C P 122.4(2) . . ?
C2C C1C P 118.6(2) . . ?
C3C C2C C1C 120.6(3) . . ?
C3C C2C H2C 119.7 . . ?
C1C C2C H2C 119.7 . . ?
C2C C3C C4C 119.5(3) . . ?
C2C C3C H3C 120.2 . . ?
C4C C3C H3C 120.2 . . ?
C5C C4C C3C 120.1(3) . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 120.4(3) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C H5C 119.8 . . ?
C1C C6C C5C 120.5(3) . . ?
C1C C6C H6C 119.7 . . ?
C5C C6C H6C 119.7 . . ?
C6D C1D C2D 119.6(3) . . ?
C6D C1D P 118.3(2) . . ?
C2D C1D P 122.2(2) . . ?
C3D C2D C1D 119.8(3) . . ?
C3D C2D H2D 120.1 . . ?
C1D C2D H2D 120.1 . . ?
C2D C3D C4D 120.0(3) . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.4(3) . . ?
C5D C4D H4D 119.8 . . ?
C3D C4D H4D 119.8 . . ?
C4D C5D C6D 120.6(3) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D H5D 119.7 . . ?
C5D C6D C1D 119.6(3) . . ?
C5D C6D H6D 120.2 . . ?
C1D C6D H6D 120.2 . . ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2048399'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Br4 Mn P2'
_chemical_formula_weight         1053.32

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

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

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

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

_cell_length_a                   11.2979(6)
_cell_length_b                   19.8184(14)
_cell_length_c                   20.6404(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.337(5)
_cell_angle_gamma                90
_cell_volume                     4617.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12303
_cell_measurement_theta_min      3.558
_cell_measurement_theta_max      30.637

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.848
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12303
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.558
_diffrn_reflns_theta_max         30.637
_diffrn_reflns_theta_full        30.600
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             5989
_reflns_number_gt                3076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5989
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.0000 0.54204(5) 0.2500 0.0445(3) Uani 1 2 d S T P . .
Br1 Br -0.13611(4) 0.46990(3) 0.31348(2) 0.05640(17) Uani 1 1 d . . . . .
Br2 Br 0.11221(5) 0.61595(3) 0.33042(2) 0.0687(2) Uani 1 1 d . . . . .
P P 0.59115(10) 0.63153(6) 0.42464(5) 0.0441(3) Uani 1 1 d . . . . .
C1A C 0.4873(4) 0.6599(2) 0.4829(2) 0.0523(12) Uani 1 1 d . . . . .
C2A C 0.5257(5) 0.7060(3) 0.5296(2) 0.0689(15) Uani 1 1 d . . . . .
H2A H 0.6038 0.7208 0.5308 0.083 Uiso 1 1 calc R U . . .
C3A C 0.4487(7) 0.7300(3) 0.5743(3) 0.0832(18) Uani 1 1 d . . . . .
H3A H 0.4749 0.7608 0.6056 0.100 Uiso 1 1 calc R U . . .
C4A C 0.3352(7) 0.7087(4) 0.5724(3) 0.091(2) Uani 1 1 d . . . . .
H4A H 0.2833 0.7258 0.6021 0.110 Uiso 1 1 calc R U . . .
C5A C 0.2949(5) 0.6618(4) 0.5269(3) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.2170 0.6466 0.5267 0.108 Uiso 1 1 calc R U . . .
C6A C 0.3717(4) 0.6378(3) 0.4816(2) 0.0706(16) Uani 1 1 d . . . . .
H6A H 0.3452 0.6068 0.4505 0.085 Uiso 1 1 calc R U . . .
C1B C 0.5311(4) 0.5612(2) 0.38056(18) 0.0430(10) Uani 1 1 d . . . . .
C2B C 0.4334(4) 0.5709(3) 0.3381(2) 0.0625(14) Uani 1 1 d . . . . .
H2B H 0.4030 0.6141 0.3315 0.075 Uiso 1 1 calc R U . . .
C3B C 0.3822(4) 0.5173(3) 0.3061(2) 0.0673(16) Uani 1 1 d . . . . .
H3B H 0.3170 0.5241 0.2779 0.081 Uiso 1 1 calc R U . . .
C4B C 0.4263(5) 0.4540(3) 0.3153(2) 0.0672(16) Uani 1 1 d . . . . .
H4B H 0.3902 0.4176 0.2941 0.081 Uiso 1 1 calc R U . . .
C5B C 0.5242(5) 0.4438(3) 0.3560(2) 0.0620(14) Uani 1 1 d . . . . .
H5B H 0.5546 0.4005 0.3615 0.074 Uiso 1 1 calc R U . . .
C6B C 0.5773(4) 0.4968(2) 0.3884(2) 0.0485(11) Uani 1 1 d . . . . .
H6B H 0.6439 0.4896 0.4154 0.058 Uiso 1 1 calc R U . . .
C1C C 0.7242(4) 0.6072(2) 0.46897(18) 0.0419(10) Uani 1 1 d . . . . .
C2C C 0.7140(4) 0.5708(3) 0.5261(2) 0.0603(13) Uani 1 1 d . . . . .
H2C H 0.6393 0.5613 0.5411 0.072 Uiso 1 1 calc R U . . .
C3C C 0.8140(5) 0.5485(3) 0.5607(2) 0.0671(15) Uani 1 1 d . . . . .
H3C H 0.8069 0.5243 0.5990 0.081 Uiso 1 1 calc R U . . .
C4C C 0.9229(5) 0.5626(3) 0.5381(2) 0.0645(14) Uani 1 1 d . . . . .
H4C H 0.9904 0.5481 0.5613 0.077 Uiso 1 1 calc R U . . .
C5C C 0.9341(4) 0.5978(3) 0.4817(2) 0.0670(15) Uani 1 1 d . . . . .
H5C H 1.0090 0.6068 0.4667 0.080 Uiso 1 1 calc R U . . .
C6C C 0.8352(4) 0.6201(2) 0.4469(2) 0.0501(12) Uani 1 1 d . . . . .
H6C H 0.8434 0.6438 0.4085 0.060 Uiso 1 1 calc R U . . .
C1D C 0.6189(4) 0.6978(2) 0.36779(19) 0.0495(11) Uani 1 1 d . . . . .
C2D C 0.5774(5) 0.7627(3) 0.3757(2) 0.0673(15) Uani 1 1 d . . . . .
H2D H 0.5339 0.7734 0.4116 0.081 Uiso 1 1 calc R U . . .
C3D C 0.6002(5) 0.8120(3) 0.3302(3) 0.0781(17) Uani 1 1 d . . . . .
H3D H 0.5712 0.8555 0.3353 0.094 Uiso 1 1 calc R U . . .
C4D C 0.6659(6) 0.7965(3) 0.2776(3) 0.0858(19) Uani 1 1 d . . . . .
H4D H 0.6821 0.8296 0.2474 0.103 Uiso 1 1 calc R U . . .
C5D C 0.7073(6) 0.7323(3) 0.2697(2) 0.0799(17) Uani 1 1 d . . . . .
H5D H 0.7514 0.7220 0.2339 0.096 Uiso 1 1 calc R U . . .
C6D C 0.6842(5) 0.6827(3) 0.3144(2) 0.0660(14) Uani 1 1 d . . . . .
H6D H 0.7125 0.6391 0.3086 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Br2 2.5171(8) . ?
Mn Br2 2.5171(8) 2 ?
Mn Br1 2.5080(7) . ?
Mn Br1 2.5080(7) 2 ?
P C1B 1.784(4) . ?
P C1C 1.794(4) . ?
P C1D 1.797(5) . ?
P C1A 1.803(4) . ?
C1A C2A 1.385(7) . ?
C1A C6A 1.377(7) . ?
C2A C3A 1.377(7) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.349(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.385(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.385(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.395(6) . ?
C1B C6B 1.385(6) . ?
C2B C3B 1.368(7) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.360(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.376(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.371(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C2C 1.391(6) . ?
C1C C6C 1.376(6) . ?
C2C C3C 1.385(7) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.363(7) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.368(7) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.375(6) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C1D C2D 1.381(6) . ?
C1D C6D 1.384(6) . ?
C2D C3D 1.385(7) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.375(8) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.366(8) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.381(7) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn Br2 108.83(5) . 2 ?
Br2 Mn Br1 106.876(17) . . ?
Br2 Mn Br1 111.911(17) 2 . ?
Br2 Mn Br1 111.911(17) . 2 ?
Br2 Mn Br1 106.875(17) 2 2 ?
Br1 Mn Br1 110.49(5) . 2 ?
C1B P C1C 110.1(2) . . ?
C1B P C1D 108.1(2) . . ?
C1C P C1D 111.4(2) . . ?
C1B P C1A 109.8(2) . . ?
C1C P C1A 107.3(2) . . ?
C1D P C1A 110.1(2) . . ?
C2A C1A C6A 119.5(5) . . ?
C2A C1A P 118.4(4) . . ?
C6A C1A P 122.1(4) . . ?
C1A C2A C3A 120.4(6) . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A H2A 119.8 . . ?
C4A C3A C2A 119.9(6) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C5A C4A C3A 121.0(5) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C4A C5A C6A 119.3(6) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C1A C6A C5A 119.9(6) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B C6B 119.1(4) . . ?
C2B C1B P 119.1(4) . . ?
C6B C1B P 121.8(3) . . ?
C3B C2B C1B 120.3(5) . . ?
C3B C2B H2B 119.9 . . ?
C1B C2B H2B 119.9 . . ?
C4B C3B C2B 120.3(5) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 120.1(5) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B C6B 120.6(5) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C5B C6B C1B 119.6(5) . . ?
C5B C6B H6B 120.2 . . ?
C1B C6B H6B 120.2 . . ?
C2C C1C C6C 119.1(4) . . ?
C2C C1C P 118.3(3) . . ?
C6C C1C P 122.5(3) . . ?
C3C C2C C1C 120.6(5) . . ?
C3C C2C H2C 119.7 . . ?
C1C C2C H2C 119.7 . . ?
C2C C3C C4C 119.1(5) . . ?
C2C C3C H3C 120.5 . . ?
C4C C3C H3C 120.5 . . ?
C5C C4C C3C 120.8(4) . . ?
C5C C4C H4C 119.6 . . ?
C3C C4C H4C 119.6 . . ?
C4C C5C C6C 120.5(5) . . ?
C4C C5C H5C 119.8 . . ?
C6C C5C H5C 119.8 . . ?
C5C C6C C1C 119.9(4) . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C2D C1D C6D 119.4(4) . . ?
C2D C1D P 122.3(4) . . ?
C6D C1D P 118.3(4) . . ?
C3D C2D C1D 120.2(5) . . ?
C3D C2D H2D 119.9 . . ?
C1D C2D H2D 119.9 . . ?
C2D C3D C4D 119.9(5) . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0(5) . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.5(5) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D H5D 119.7 . . ?
C5D C6D C1D 119.9(5) . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_b_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2048397'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C24 H20 P), Br1.75 Cl2.25 Mn
;
_chemical_formula_sum            'C48 H40 Br1.75 Cl2.25 Mn P'
_chemical_formula_weight         953.36

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

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

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

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

_cell_length_a                   11.1657(9)
_cell_length_b                   19.606(2)
_cell_length_c                   20.4556(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.939(8)
_cell_angle_gamma                90
_cell_volume                     4475.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11664
_cell_measurement_theta_min      3.603
_cell_measurement_theta_max      30.663

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.097
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11664
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.603
_diffrn_reflns_theta_max         30.663
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6067
_reflns_number_gt                3233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6067
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.0000 0.54394(5) 0.2500 0.0481(3) Uani 1 2 d S T P . .
Cl1 Cl -0.13431(5) 0.47163(4) 0.31403(3) 0.0554(3) Uani 0.452(5) 1 d . . P . .
Br1 Br -0.13431(5) 0.47163(4) 0.31403(3) 0.0554(3) Uani 0.548(5) 1 d . . P . .
Cl2 Cl 0.11070(8) 0.61605(5) 0.32754(4) 0.0733(4) Uani 0.672(4) 1 d . . P . .
Br2 Br 0.11070(8) 0.61605(5) 0.32754(4) 0.0733(4) Uani 0.328(4) 1 d . . P . .
P P 0.59046(10) 0.63223(6) 0.42444(5) 0.0449(3) Uani 1 1 d . . . . .
C1A C 0.4860(4) 0.6607(2) 0.4832(2) 0.0530(11) Uani 1 1 d . . . . .
C2A C 0.5241(5) 0.7078(3) 0.5308(2) 0.0690(14) Uani 1 1 d . . . . .
H2A H 0.6030 0.7231 0.5321 0.083 Uiso 1 1 calc R U . . .
C3A C 0.4445(7) 0.7317(3) 0.5760(3) 0.0832(17) Uani 1 1 d . . . . .
H3A H 0.4703 0.7632 0.6074 0.100 Uiso 1 1 calc R U . . .
C4A C 0.3302(6) 0.7097(4) 0.5749(3) 0.088(2) Uani 1 1 d . . . . .
H4A H 0.2774 0.7265 0.6052 0.106 Uiso 1 1 calc R U . . .
C5A C 0.2906(5) 0.6623(4) 0.5291(3) 0.090(2) Uani 1 1 d . . . . .
H5A H 0.2120 0.6467 0.5291 0.108 Uiso 1 1 calc R U . . .
C6A C 0.3684(4) 0.6381(3) 0.4832(2) 0.0654(14) Uani 1 1 d . . . . .
H6A H 0.3416 0.6064 0.4522 0.078 Uiso 1 1 calc R U . . .
C1B C 0.5297(4) 0.5613(2) 0.37995(19) 0.0432(9) Uani 1 1 d . . . . .
C2B C 0.4306(4) 0.5706(3) 0.3387(2) 0.0602(12) Uani 1 1 d . . . . .
H2B H 0.3988 0.6141 0.3329 0.072 Uiso 1 1 calc R U . . .
C3B C 0.3789(4) 0.5167(4) 0.3062(2) 0.0693(16) Uani 1 1 d . . . . .
H3B H 0.3126 0.5235 0.2781 0.083 Uiso 1 1 calc R U . . .
C4B C 0.4247(5) 0.4531(3) 0.3151(2) 0.0698(16) Uani 1 1 d . . . . .
H4B H 0.3881 0.4161 0.2941 0.084 Uiso 1 1 calc R U . . .
C5B C 0.5245(5) 0.4430(3) 0.3548(2) 0.0630(13) Uani 1 1 d . . . . .
H5B H 0.5563 0.3994 0.3596 0.076 Uiso 1 1 calc R U . . .
C6B C 0.5782(4) 0.4970(2) 0.3876(2) 0.0501(11) Uani 1 1 d . . . . .
H6B H 0.6461 0.4901 0.4144 0.060 Uiso 1 1 calc R U . . .
C1C C 0.7255(4) 0.6078(2) 0.46841(18) 0.0431(9) Uani 1 1 d . . . . .
C2C C 0.7158(4) 0.5718(3) 0.5262(2) 0.0590(12) Uani 1 1 d . . . . .
H2C H 0.6405 0.5627 0.5423 0.071 Uiso 1 1 calc R U . . .
C3C C 0.8171(5) 0.5493(3) 0.5601(2) 0.0670(14) Uani 1 1 d . . . . .
H3C H 0.8104 0.5247 0.5986 0.080 Uiso 1 1 calc R U . . .
C4C C 0.9277(4) 0.5635(3) 0.5365(2) 0.0618(13) Uani 1 1 d . . . . .
H4C H 0.9961 0.5489 0.5597 0.074 Uiso 1 1 calc R U . . .
C5C C 0.9388(4) 0.5988(3) 0.4797(2) 0.0616(13) Uani 1 1 d . . . . .
H5C H 1.0144 0.6081 0.4642 0.074 Uiso 1 1 calc R U . . .
C6C C 0.8380(4) 0.6206(2) 0.4454(2) 0.0533(11) Uani 1 1 d . . . . .
H6C H 0.8457 0.6442 0.4063 0.064 Uiso 1 1 calc R U . . .
C1D C 0.6187(4) 0.6992(2) 0.3670(2) 0.0508(11) Uani 1 1 d . . . . .
C2D C 0.5766(5) 0.7642(3) 0.3749(2) 0.0667(14) Uani 1 1 d . . . . .
H2D H 0.5322 0.7751 0.4111 0.080 Uiso 1 1 calc R U . . .
C3D C 0.6006(6) 0.8133(3) 0.3288(3) 0.0804(18) Uani 1 1 d . . . . .
H3D H 0.5715 0.8574 0.3338 0.096 Uiso 1 1 calc R U . . .
C4D C 0.6672(6) 0.7976(3) 0.2756(3) 0.0828(18) Uani 1 1 d . . . . .
H4D H 0.6838 0.8313 0.2452 0.099 Uiso 1 1 calc R U . . .
C5D C 0.7094(6) 0.7327(3) 0.2670(2) 0.0779(16) Uani 1 1 d . . . . .
H5D H 0.7539 0.7222 0.2308 0.094 Uiso 1 1 calc R U . . .
C6D C 0.6856(5) 0.6834(3) 0.3123(2) 0.0656(14) Uani 1 1 d . . . . .
H6D H 0.7141 0.6392 0.3067 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Cl2 2.4311(10) . ?
Mn Br2 2.4311(10) 2 ?
Mn Cl2 2.4311(10) 2 ?
Mn Cl1 2.4713(8) . ?
Mn Cl1 2.4714(8) 2 ?
Mn Br1 2.4714(8) 2 ?
P C1B 1.784(4) . ?
P C1C 1.794(4) . ?
P C1D 1.797(5) . ?
P C1A 1.792(5) . ?
C1A C2A 1.397(7) . ?
C1A C6A 1.386(7) . ?
C2A C3A 1.387(7) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.347(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.382(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.384(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.381(6) . ?
C1B C6B 1.379(6) . ?
C2B C3B 1.368(7) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.358(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.371(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.379(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C2C 1.384(6) . ?
C1C C6C 1.379(6) . ?
C2C C3C 1.378(6) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.369(7) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.361(7) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.375(6) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C1D C2D 1.370(6) . ?
C1D C6D 1.400(6) . ?
C2D C3D 1.382(7) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.372(8) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.371(8) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.372(7) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn Br2 108.9 . 2 ?
Cl2 Mn Cl2 108.87(6) . 2 ?
Br2 Mn Cl2 0.0 2 2 ?
Cl2 Mn Cl1 106.98(3) . . ?
Br2 Mn Cl1 112.04(3) 2 . ?
Cl2 Mn Cl1 112.04(3) 2 . ?
Cl2 Mn Cl1 112.04(3) . 2 ?
Br2 Mn Cl1 106.98(3) 2 2 ?
Cl2 Mn Cl1 106.98(3) 2 2 ?
Cl1 Mn Cl1 109.99(5) . 2 ?
Cl2 Mn Br1 112.04(3) . 2 ?
Br2 Mn Br1 106.98(3) 2 2 ?
Cl2 Mn Br1 106.98(3) 2 2 ?
Cl1 Mn Br1 110.0 . 2 ?
Cl1 Mn Br1 0.00(3) 2 2 ?
C1B P C1C 110.3(2) . . ?
C1B P C1D 107.93(19) . . ?
C1C P C1D 111.1(2) . . ?
C1B P C1A 109.9(2) . . ?
C1C P C1A 107.57(19) . . ?
C1D P C1A 110.1(2) . . ?
C2A C1A C6A 118.5(5) . . ?
C2A C1A P 118.9(4) . . ?
C6A C1A P 122.6(4) . . ?
C3A C2A C1A 120.1(6) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 120.6(6) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C5A C4A C3A 120.5(5) . . ?
C5A C4A H4A 119.7 . . ?
C3A C4A H4A 119.7 . . ?
C4A C5A C6A 119.8(6) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C1A 120.5(5) . . ?
C5A C6A H6A 119.8 . . ?
C1A C6A H6A 119.8 . . ?
C2B C1B C6B 119.6(4) . . ?
C2B C1B P 119.4(4) . . ?
C6B C1B P 120.9(3) . . ?
C3B C2B C1B 120.7(5) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C4B C3B C2B 119.6(5) . . ?
C4B C3B H3B 120.2 . . ?
C2B C3B H3B 120.2 . . ?
C3B C4B C5B 120.4(5) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B C6B 120.7(5) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C5B C6B C1B 118.9(4) . . ?
C5B C6B H6B 120.6 . . ?
C1B C6B H6B 120.6 . . ?
C2C C1C C6C 118.8(4) . . ?
C2C C1C P 118.4(3) . . ?
C6C C1C P 122.7(3) . . ?
C3C C2C C1C 120.4(4) . . ?
C3C C2C H2C 119.8 . . ?
C1C C2C H2C 119.8 . . ?
C2C C3C C4C 119.5(4) . . ?
C2C C3C H3C 120.2 . . ?
C4C C3C H3C 120.2 . . ?
C5C C4C C3C 120.9(4) . . ?
C5C C4C H4C 119.6 . . ?
C3C C4C H4C 119.6 . . ?
C4C C5C C6C 119.8(5) . . ?
C4C C5C H5C 120.1 . . ?
C6C C5C H5C 120.1 . . ?
C5C C6C C1C 120.6(4) . . ?
C5C C6C H6C 119.7 . . ?
C1C C6C H6C 119.7 . . ?
C2D C1D C6D 119.7(4) . . ?
C2D C1D P 122.3(4) . . ?
C6D C1D P 118.1(4) . . ?
C3D C2D C1D 119.5(5) . . ?
C3D C2D H2D 120.2 . . ?
C1D C2D H2D 120.2 . . ?
C2D C3D C4D 120.5(5) . . ?
C2D C3D H3D 119.7 . . ?
C4D C3D H3D 119.7 . . ?
C5D C4D C3D 120.5(5) . . ?
C5D C4D H4D 119.8 . . ?
C3D C4D H4D 119.8 . . ?
C4D C5D C6D 119.5(6) . . ?
C4D C5D H5D 120.2 . . ?
C6D C5D H5D 120.2 . . ?
C5D C6D C1D 120.2(5) . . ?
C5D C6D H6D 119.9 . . ?
C1D C6D H6D 119.9 . . ?

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_b_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2048398'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C24 H20 P), Br2.73 Cl1.27 Mn
;
_chemical_formula_sum            'C48 H40 Br2.73 Cl1.27 Mn P2'
_chemical_formula_weight         996.83

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

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

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

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

_cell_length_a                   11.1927(9)
_cell_length_b                   19.689(2)
_cell_length_c                   20.4758(16)
_cell_angle_alpha                90
_cell_angle_beta                 92.112(7)
_cell_angle_gamma                90
_cell_volume                     4509.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14194
_cell_measurement_theta_min      3.593
_cell_measurement_theta_max      30.932

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             1930
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.890
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14194
_diffrn_reflns_av_unetI/netI     0.1619
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.593
_diffrn_reflns_theta_max         30.932
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             6072
_reflns_number_gt                2400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6072
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.0000 0.54330(6) 0.2500 0.0499(4) Uani 1 2 d S T P . .
Cl1 Cl -0.13520(5) 0.47100(4) 0.31403(3) 0.0591(3) Uani 0.214(5) 1 d . . P . .
Br1 Br -0.13520(5) 0.47100(4) 0.31403(3) 0.0591(3) Uani 0.786(5) 1 d . . P . .
Cl2 Cl 0.11125(7) 0.61649(5) 0.32844(4) 0.0745(4) Uani 0.421(4) 1 d . . P . .
Br2 Br 0.11125(7) 0.61649(5) 0.32844(4) 0.0745(4) Uani 0.579(4) 1 d . . P . .
P P 0.59050(12) 0.63195(8) 0.42451(6) 0.0469(4) Uani 1 1 d . . . . .
C1A C 0.4859(5) 0.6600(3) 0.4829(2) 0.0522(15) Uani 1 1 d . . . . .
C2A C 0.5256(6) 0.7058(3) 0.5298(3) 0.0749(19) Uani 1 1 d . . . . .
H2A H 0.6048 0.7201 0.5311 0.090 Uiso 1 1 calc R U . . .
C3A C 0.4466(8) 0.7309(3) 0.5757(3) 0.084(2) Uani 1 1 d . . . . .
H3A H 0.4726 0.7623 0.6070 0.101 Uiso 1 1 calc R U . . .
C4A C 0.3306(7) 0.7084(4) 0.5737(4) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.2774 0.7250 0.6037 0.113 Uiso 1 1 calc R U . . .
C5A C 0.2928(6) 0.6622(4) 0.5285(3) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.2142 0.6469 0.5282 0.105 Uiso 1 1 calc R U . . .
C6A C 0.3693(5) 0.6378(3) 0.4829(3) 0.0677(18) Uani 1 1 d . . . . .
H6A H 0.3422 0.6061 0.4520 0.081 Uiso 1 1 calc R U . . .
C1B C 0.5310(4) 0.5611(3) 0.3808(2) 0.0441(13) Uani 1 1 d . . . . .
C2B C 0.4321(5) 0.5712(3) 0.3383(3) 0.0633(17) Uani 1 1 d . . . . .
H2B H 0.4019 0.6148 0.3315 0.076 Uiso 1 1 calc R U . . .
C3B C 0.3799(5) 0.5172(4) 0.3065(3) 0.0682(19) Uani 1 1 d . . . . .
H3B H 0.3133 0.5239 0.2788 0.082 Uiso 1 1 calc R U . . .
C4B C 0.4252(6) 0.4537(4) 0.3154(3) 0.0656(19) Uani 1 1 d . . . . .
H4B H 0.3883 0.4170 0.2944 0.079 Uiso 1 1 calc R U . . .
C5B C 0.5242(6) 0.4433(3) 0.3549(3) 0.0643(17) Uani 1 1 d . . . . .
H5B H 0.5561 0.3998 0.3595 0.077 Uiso 1 1 calc R U . . .
C6B C 0.5773(5) 0.4971(3) 0.3881(2) 0.0500(14) Uani 1 1 d . . . . .
H6B H 0.6445 0.4899 0.4153 0.060 Uiso 1 1 calc R U . . .
C1C C 0.7239(4) 0.6074(3) 0.4685(2) 0.0420(13) Uani 1 1 d . . . . .
C2C C 0.7148(5) 0.5710(3) 0.5262(2) 0.0616(17) Uani 1 1 d . . . . .
H2C H 0.6399 0.5609 0.5420 0.074 Uiso 1 1 calc R U . . .
C3C C 0.8158(6) 0.5500(3) 0.5599(3) 0.0696(19) Uani 1 1 d . . . . .
H3C H 0.8096 0.5263 0.5989 0.083 Uiso 1 1 calc R U . . .
C4C C 0.9251(5) 0.5638(3) 0.5366(3) 0.0621(17) Uani 1 1 d . . . . .
H4C H 0.9932 0.5492 0.5599 0.075 Uiso 1 1 calc R U . . .
C5C C 0.9366(5) 0.5985(3) 0.4800(3) 0.0639(17) Uani 1 1 d . . . . .
H5C H 1.0120 0.6073 0.4643 0.077 Uiso 1 1 calc R U . . .
C6C C 0.8356(5) 0.6205(3) 0.4460(2) 0.0526(15) Uani 1 1 d . . . . .
H6C H 0.8432 0.6445 0.4073 0.063 Uiso 1 1 calc R U . . .
C1D C 0.6187(5) 0.6990(3) 0.3679(2) 0.0502(14) Uani 1 1 d . . . . .
C2D C 0.5764(5) 0.7632(3) 0.3754(3) 0.0708(18) Uani 1 1 d . . . . .
H2D H 0.5314 0.7739 0.4113 0.085 Uiso 1 1 calc R U . . .
C3D C 0.6003(6) 0.8128(3) 0.3295(3) 0.084(2) Uani 1 1 d . . . . .
H3D H 0.5717 0.8568 0.3346 0.101 Uiso 1 1 calc R U . . .
C4D C 0.6661(7) 0.7965(4) 0.2768(3) 0.088(2) Uani 1 1 d . . . . .
H4D H 0.6828 0.8300 0.2464 0.105 Uiso 1 1 calc R U . . .
C5D C 0.7076(6) 0.7325(4) 0.2677(3) 0.082(2) Uani 1 1 d . . . . .
H5D H 0.7516 0.7222 0.2313 0.099 Uiso 1 1 calc R U . . .
C6D C 0.6837(5) 0.6826(3) 0.3131(3) 0.0676(18) Uani 1 1 d . . . . .
H6D H 0.7108 0.6384 0.3071 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Br2 2.4614(11) 2 ?
Mn Cl2 2.4614(11) 2 ?
Mn Cl2 2.4615(11) . ?
Mn Br1 2.4863(9) 2 ?
Mn Cl1 2.4863(9) 2 ?
Mn Cl1 2.4863(9) . ?
P C1B 1.774(5) . ?
P C1C 1.781(5) . ?
P C1A 1.792(5) . ?
P C1D 1.793(5) . ?
C1A C6A 1.377(7) . ?
C1A C2A 1.378(7) . ?
C2A C3A 1.403(7) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.371(9) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.354(9) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.377(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.397(7) . ?
C1B C6B 1.368(7) . ?
C2B C3B 1.367(8) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.359(8) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.363(8) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.382(7) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C6C 1.373(6) . ?
C1C C2C 1.390(6) . ?
C2C C3C 1.366(7) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.356(7) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.356(7) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.375(7) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C1D C2D 1.360(7) . ?
C1D C6D 1.399(7) . ?
C2D C3D 1.388(8) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.368(8) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.358(8) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.385(7) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn Cl2 0.0 2 2 ?
Br2 Mn Cl2 108.3 2 . ?
Cl2 Mn Cl2 108.34(6) 2 . ?
Br2 Mn Br1 107.11(2) 2 2 ?
Cl2 Mn Br1 107.11(2) 2 2 ?
Cl2 Mn Br1 112.10(2) . 2 ?
Br2 Mn Cl1 107.11(2) 2 2 ?
Cl2 Mn Cl1 107.11(2) 2 2 ?
Cl2 Mn Cl1 112.10(2) . 2 ?
Br1 Mn Cl1 0.0 2 2 ?
Br2 Mn Cl1 112.10(2) 2 . ?
Cl2 Mn Cl1 112.10(2) 2 . ?
Cl2 Mn Cl1 107.11(2) . . ?
Br1 Mn Cl1 110.1 2 . ?
Cl1 Mn Cl1 110.14(6) 2 . ?
C1B P C1C 109.5(2) . . ?
C1B P C1A 109.7(3) . . ?
C1C P C1A 107.6(2) . . ?
C1B P C1D 109.0(2) . . ?
C1C P C1D 111.2(3) . . ?
C1A P C1D 109.8(2) . . ?
C6A C1A C2A 119.3(5) . . ?
C6A C1A P 122.9(5) . . ?
C2A C1A P 117.7(5) . . ?
C3A C2A C1A 120.1(6) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C3A C2A 119.1(7) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 120.6(7) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C4A C5A C6A 120.8(7) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C5A C6A C1A 120.1(6) . . ?
C5A C6A H6A 119.9 . . ?
C1A C6A H6A 119.9 . . ?
C2B C1B C6B 119.2(6) . . ?
C2B C1B P 118.4(5) . . ?
C6B C1B P 122.4(4) . . ?
C3B C2B C1B 120.0(6) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C4B C3B C2B 120.1(6) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
C3B C4B C5B 120.6(6) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 120.1(6) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C1B 119.9(5) . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C6C C1C C2C 118.5(5) . . ?
C6C C1C P 122.5(4) . . ?
C2C C1C P 118.9(4) . . ?
C3C C2C C1C 120.0(5) . . ?
C3C C2C H2C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C4C C3C C2C 120.2(5) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C5C C4C C3C 121.1(5) . . ?
C5C C4C H4C 119.4 . . ?
C3C C4C H4C 119.4 . . ?
C4C C5C C6C 119.3(5) . . ?
C4C C5C H5C 120.4 . . ?
C6C C5C H5C 120.4 . . ?
C5C C6C C1C 120.9(5) . . ?
C5C C6C H6C 119.5 . . ?
C1C C6C H6C 119.5 . . ?
C2D C1D C6D 119.9(5) . . ?
C2D C1D P 122.8(4) . . ?
C6D C1D P 117.2(4) . . ?
C1D C2D C3D 120.1(6) . . ?
C1D C2D H2D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C4D C3D C2D 119.5(6) . . ?
C4D C3D H3D 120.3 . . ?
C2D C3D H3D 120.3 . . ?
C3D C4D C5D 121.5(6) . . ?
C3D C4D H4D 119.2 . . ?
C5D C4D H4D 119.2 . . ?
C6D C5D C4D 119.4(6) . . ?
C6D C5D H5D 120.3 . . ?
C4D C5D H5D 120.3 . . ?
C5D C6D C1D 119.6(6) . . ?
C5D C6D H6D 120.2 . . ?
C1D C6D H6D 120.2 . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_b_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2048396'
loop_
_audit_author_name
_audit_author_address
'Guojun Zhou'
;Shanxi Normal University
China
;
_audit_update_record             
;
2020-12-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C24 H20 P), Br0.63 Cl3.37 Mn
;
_chemical_formula_sum            'C48 H40 Br0.63 Cl3.37 Mn P2'
_chemical_formula_weight         903.39

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

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

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

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

_cell_length_a                   11.0700(7)
_cell_length_b                   19.5522(10)
_cell_length_c                   20.3451(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.789(7)
_cell_angle_gamma                90
_cell_volume                     4401.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12771
_cell_measurement_theta_min      3.628
_cell_measurement_theta_max      30.628

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.180
_shelx_estimated_absorpt_T_min   0.6
_shelx_estimated_absorpt_T_max   1
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12771
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6007
_reflns_number_gt                2869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6007
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.0000 0.54391(4) 0.2500 0.0464(3) Uani 1 2 d S T P . .
Cl1 Cl -0.13212(8) 0.47259(4) 0.31310(4) 0.0581(4) Uani 0.780(4) 1 d . . P . .
Br1 Br -0.13212(8) 0.47259(4) 0.31310(4) 0.0581(4) Uani 0.220(4) 1 d . . P . .
Cl2 Cl 0.10986(10) 0.61518(6) 0.32662(6) 0.0723(5) Uani 0.906(4) 1 d . . P . .
Br2 Br 0.10986(10) 0.61518(6) 0.32662(6) 0.0723(5) Uani 0.094(4) 1 d . . P . .
P P 0.59037(10) 0.63229(5) 0.42404(5) 0.0435(3) Uani 1 1 d . . . . .
C1A C 0.4840(4) 0.6609(2) 0.4832(2) 0.0517(11) Uani 1 1 d . . . . .
C2A C 0.5225(5) 0.7081(2) 0.5306(2) 0.0655(13) Uani 1 1 d . . . . .
H2A H 0.6022 0.7232 0.5314 0.079 Uiso 1 1 calc R U . . .
C3A C 0.4440(6) 0.7329(3) 0.5766(3) 0.0779(16) Uani 1 1 d . . . . .
H3A H 0.4702 0.7650 0.6076 0.093 Uiso 1 1 calc R U . . .
C4A C 0.3285(6) 0.7097(3) 0.5758(3) 0.0797(17) Uani 1 1 d . . . . .
H4A H 0.2752 0.7262 0.6065 0.096 Uiso 1 1 calc R U . . .
C5A C 0.2891(5) 0.6623(3) 0.5301(3) 0.0832(17) Uani 1 1 d . . . . .
H5A H 0.2100 0.6464 0.5306 0.100 Uiso 1 1 calc R U . . .
C6A C 0.3666(4) 0.6381(2) 0.4835(2) 0.0615(12) Uani 1 1 d . . . . .
H6A H 0.3393 0.6064 0.4524 0.074 Uiso 1 1 calc R U . . .
C1B C 0.5299(4) 0.5611(2) 0.3796(2) 0.0434(9) Uani 1 1 d . . . . .
C2B C 0.4292(4) 0.5698(2) 0.3384(2) 0.0554(11) Uani 1 1 d . . . . .
H2B H 0.3966 0.6133 0.3326 0.067 Uiso 1 1 calc R U . . .
C3B C 0.3770(4) 0.5153(3) 0.3060(2) 0.0661(14) Uani 1 1 d . . . . .
H3B H 0.3097 0.5216 0.2781 0.079 Uiso 1 1 calc R U . . .
C4B C 0.4245(5) 0.4523(3) 0.3152(2) 0.0658(14) Uani 1 1 d . . . . .
H4B H 0.3878 0.4149 0.2944 0.079 Uiso 1 1 calc R U . . .
C5B C 0.5252(5) 0.4423(2) 0.3542(2) 0.0591(12) Uani 1 1 d . . . . .
H5B H 0.5579 0.3986 0.3586 0.071 Uiso 1 1 calc R U . . .
C6B C 0.5788(4) 0.4963(2) 0.3870(2) 0.0494(10) Uani 1 1 d . . . . .
H6B H 0.6473 0.4894 0.4138 0.059 Uiso 1 1 calc R U . . .
C1C C 0.7264(4) 0.60810(19) 0.4680(2) 0.0421(9) Uani 1 1 d . . . . .
C2C C 0.7162(4) 0.5720(2) 0.5266(2) 0.0582(12) Uani 1 1 d . . . . .
H2C H 0.6403 0.5629 0.5430 0.070 Uiso 1 1 calc R U . . .
C3C C 0.8183(5) 0.5501(2) 0.5600(2) 0.0623(13) Uani 1 1 d . . . . .
H3C H 0.8115 0.5253 0.5987 0.075 Uiso 1 1 calc R U . . .
C4C C 0.9305(5) 0.5643(2) 0.5369(2) 0.0604(12) Uani 1 1 d . . . . .
H4C H 0.9993 0.5504 0.5606 0.072 Uiso 1 1 calc R U . . .
C5C C 0.9413(4) 0.5987(2) 0.4794(2) 0.0580(12) Uani 1 1 d . . . . .
H5C H 1.0175 0.6078 0.4635 0.070 Uiso 1 1 calc R U . . .
C6C C 0.8390(4) 0.6204(2) 0.4443(2) 0.0512(11) Uani 1 1 d . . . . .
H6C H 0.8467 0.6433 0.4046 0.061 Uiso 1 1 calc R U . . .
C1D C 0.6189(4) 0.69929(19) 0.3661(2) 0.0491(10) Uani 1 1 d . . . . .
C2D C 0.5762(5) 0.7653(2) 0.3740(2) 0.0623(13) Uani 1 1 d . . . . .
H2D H 0.5320 0.7765 0.4106 0.075 Uiso 1 1 calc R U . . .
C3D C 0.5995(6) 0.8142(2) 0.3278(3) 0.0763(16) Uani 1 1 d . . . . .
H3D H 0.5687 0.8581 0.3325 0.092 Uiso 1 1 calc R U . . .
C4D C 0.6680(6) 0.7987(2) 0.2742(3) 0.0797(17) Uani 1 1 d . . . . .
H4D H 0.6851 0.8325 0.2437 0.096 Uiso 1 1 calc R U . . .
C5D C 0.7109(6) 0.7339(3) 0.2661(3) 0.0767(16) Uani 1 1 d . . . . .
H5D H 0.7571 0.7234 0.2300 0.092 Uiso 1 1 calc R U . . .
C6D C 0.6855(5) 0.6839(2) 0.3114(2) 0.0622(13) Uani 1 1 d . . . . .
H6D H 0.7133 0.6395 0.3052 0.075 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn Cl2 2.3943(12) . ?
Mn Br2 2.3943(12) 2 ?
Mn Cl2 2.3943(12) 2 ?
Mn Cl1 2.4184(10) . ?
Mn Cl1 2.4184(10) 2 ?
Mn Br1 2.4184(10) 2 ?
P C1B 1.780(4) . ?
P C1C 1.791(4) . ?
P C1D 1.797(4) . ?
P C1A 1.799(5) . ?
C1A C6A 1.374(6) . ?
C1A C2A 1.392(6) . ?
C2A C3A 1.384(7) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.356(8) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.374(8) . ?
C4A H4A 0.9300 . ?
C5A C6A 1.382(7) . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.384(6) . ?
C1B C6B 1.384(5) . ?
C2B C3B 1.372(6) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.351(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.362(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.374(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C6C 1.372(6) . ?
C1C C2C 1.392(6) . ?
C2C C3C 1.370(6) . ?
C2C H2C 0.9300 . ?
C3C C4C 1.370(7) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.358(6) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.385(6) . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C1D C2D 1.386(5) . ?
C1D C6D 1.387(6) . ?
C2D C3D 1.370(7) . ?
C2D H2D 0.9300 . ?
C3D C4D 1.380(8) . ?
C3D H3D 0.9300 . ?
C4D C5D 1.366(7) . ?
C4D H4D 0.9300 . ?
C5D C6D 1.378(6) . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn Br2 108.8 . 2 ?
Cl2 Mn Cl2 108.81(7) . 2 ?
Br2 Mn Cl2 0.0 2 2 ?
Cl2 Mn Cl1 107.06(4) . . ?
Br2 Mn Cl1 112.20(3) 2 . ?
Cl2 Mn Cl1 112.20(3) 2 . ?
Cl2 Mn Cl1 112.20(3) . 2 ?
Br2 Mn Cl1 107.06(4) 2 2 ?
Cl2 Mn Cl1 107.06(4) 2 2 ?
Cl1 Mn Cl1 109.58(5) . 2 ?
Cl2 Mn Br1 112.20(3) . 2 ?
Br2 Mn Br1 107.06(4) 2 2 ?
Cl2 Mn Br1 107.06(4) 2 2 ?
Cl1 Mn Br1 109.6 . 2 ?
Cl1 Mn Br1 0.00(5) 2 2 ?
C1B P C1C 110.15(18) . . ?
C1B P C1D 107.96(19) . . ?
C1C P C1D 111.0(2) . . ?
C1B P C1A 109.8(2) . . ?
C1C P C1A 107.8(2) . . ?
C1D P C1A 110.2(2) . . ?
C6A C1A C2A 118.7(4) . . ?
C6A C1A P 122.8(4) . . ?
C2A C1A P 118.5(4) . . ?
C3A C2A C1A 121.1(5) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
C4A C3A C2A 119.1(5) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C5A C4A C3A 120.8(5) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 120.3(5) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 120.0(5) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B C6B 119.0(4) . . ?
C2B C1B P 119.6(3) . . ?
C6B C1B P 121.4(3) . . ?
C3B C2B C1B 120.9(4) . . ?
C3B C2B H2B 119.5 . . ?
C1B C2B H2B 119.5 . . ?
C4B C3B C2B 119.1(5) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C5B 121.3(4) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B C6B 120.4(5) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C5B C6B C1B 119.3(4) . . ?
C5B C6B H6B 120.4 . . ?
C1B C6B H6B 120.4 . . ?
C6C C1C C2C 119.3(4) . . ?
C6C C1C P 122.5(3) . . ?
C2C C1C P 118.1(3) . . ?
C3C C2C C1C 119.7(4) . . ?
C3C C2C H2C 120.2 . . ?
C1C C2C H2C 120.2 . . ?
C2C C3C C4C 120.6(5) . . ?
C2C C3C H3C 119.7 . . ?
C4C C3C H3C 119.7 . . ?
C5C C4C C3C 120.1(5) . . ?
C5C C4C H4C 119.9 . . ?
C3C C4C H4C 119.9 . . ?
C4C C5C C6C 120.2(5) . . ?
C4C C5C H5C 119.9 . . ?
C6C C5C H5C 119.9 . . ?
C5C C6C C1C 120.1(4) . . ?
C5C C6C H6C 119.9 . . ?
C1C C6C H6C 119.9 . . ?
C2D C1D C6D 119.2(4) . . ?
C2D C1D P 122.3(4) . . ?
C6D C1D P 118.5(3) . . ?
C3D C2D C1D 119.8(5) . . ?
C3D C2D H2D 120.1 . . ?
C1D C2D H2D 120.1 . . ?
C2D C3D C4D 120.6(5) . . ?
C2D C3D H3D 119.7 . . ?
C4D C3D H3D 119.7 . . ?
C5D C4D C3D 120.0(5) . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 119.9(5) . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C5D C6D C1D 120.4(4) . . ?
C5D C6D H6D 119.8 . . ?
C1D C6D H6D 119.8 . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.061

