# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_MnI2(O=P(OPPh)2(NMe2)_tw
_database_code_depnum_ccdc_archive 'CCDC 2045025'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 I2 Mn N2 O6 P2'
_chemical_formula_weight         863.23

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.0153(8)
_cell_length_b                   17.3133(14)
_cell_length_c                   19.6665(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.495(3)
_cell_angle_gamma                90
_cell_volume                     3316.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9152
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.29

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    2.398
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8310
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         28.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8310
_reflns_number_gt                7024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep3for Windows (Farrugia, 1997)'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1147P)²+17.5427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8310
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1777
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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 0.75501(8) 0.74923(5) 0.51081(4) 0.00919(18) Uani 1 1 d . . . . .
I1 I 0.64898(4) 0.85077(2) 0.58657(2) 0.01591(13) Uani 1 1 d . . . . .
I2 I 0.93410(4) 0.65280(2) 0.59108(2) 0.01624(13) Uani 1 1 d . . . . .
P1 P 0.48869(15) 0.65613(8) 0.39197(8) 0.0101(3) Uani 1 1 d . . . . .
N1 N 0.5209(5) 0.6403(3) 0.3161(3) 0.0148(10) Uani 1 1 d . . . . .
C31 C 0.6578(7) 0.6473(4) 0.3024(4) 0.0225(14) Uani 1 1 d . . . . .
H31A H 0.692663 0.595906 0.294937 0.034 Uiso 1 1 calc R U . . .
H31B H 0.719827 0.671863 0.342543 0.034 Uiso 1 1 calc R U . . .
H31C H 0.652701 0.679008 0.260558 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4189(7) 0.6003(4) 0.2623(3) 0.0252(15) Uani 1 1 d . . . . .
H32A H 0.410246 0.626567 0.217312 0.038 Uiso 1 1 calc R U . . .
H32B H 0.330067 0.600741 0.275076 0.038 Uiso 1 1 calc R U . . .
H32C H 0.448192 0.546794 0.258382 0.038 Uiso 1 1 calc R U . . .
O11 O 0.6055(4) 0.6944(2) 0.4398(2) 0.0145(8) Uani 1 1 d . . . . .
O12 O 0.4378(4) 0.5793(2) 0.4211(2) 0.0153(8) Uani 1 1 d . . . . .
O13 O 0.3495(4) 0.7009(2) 0.3817(2) 0.0129(8) Uani 1 1 d . . . . .
C11 C 0.5093(6) 0.5096(3) 0.4188(3) 0.0135(11) Uani 1 1 d . . . . .
C12 C 0.6514(7) 0.5057(4) 0.4374(3) 0.0189(12) Uani 1 1 d . . . . .
H12 H 0.705105 0.550739 0.451004 0.023 Uiso 1 1 calc R U . . .
C13 C 0.7134(7) 0.4338(4) 0.4356(4) 0.0254(15) Uani 1 1 d . . . . .
H13 H 0.810633 0.429517 0.445376 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6305(9) 0.3680(4) 0.4191(4) 0.0295(17) Uani 1 1 d . . . . .
H14 H 0.673274 0.318976 0.419034 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4945(8) 0.3717(4) 0.4035(3) 0.0234(14) Uani 1 1 d . . . . .
H15 H 0.441679 0.325808 0.393335 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4276(7) 0.4441(4) 0.4020(3) 0.0197(13) Uani 1 1 d . . . . .
H16 H 0.330296 0.447727 0.389857 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3421(5) 0.7793(3) 0.3612(3) 0.0135(11) Uani 1 1 d . . . . .
C22 C 0.3649(7) 0.8350(4) 0.4131(4) 0.0200(13) Uani 1 1 d . . . . .
H22 H 0.388881 0.821262 0.461199 0.024 Uiso 1 1 calc R U . . .
C23 C 0.3513(7) 0.9124(4) 0.3919(4) 0.0235(14) Uani 1 1 d . . . . .
H23 H 0.367407 0.951891 0.426389 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3154(7) 0.9324(4) 0.3228(4) 0.0252(14) Uani 1 1 d . . . . .
H24 H 0.304312 0.985249 0.309633 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2951(7) 0.8748(4) 0.2714(4) 0.0248(14) Uani 1 1 d . . . . .
H25 H 0.272772 0.888541 0.223347 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3076(6) 0.7971(4) 0.2911(3) 0.0195(13) Uani 1 1 d . . . . .
H26 H 0.292685 0.757386 0.256832 0.023 Uiso 1 1 calc R U . . .
P2 P 0.90595(14) 0.83842(8) 0.38725(8) 0.0106(3) Uani 1 1 d . . . . .
N2 N 0.7990(5) 0.8556(3) 0.3133(3) 0.0160(10) Uani 1 1 d . . . . .
C61 C 0.6500(7) 0.8551(4) 0.3049(4) 0.0249(14) Uani 1 1 d . . . . .
H61A H 0.615691 0.908336 0.301067 0.037 Uiso 1 1 calc R U . . .
H61B H 0.627495 0.830188 0.345532 0.037 Uiso 1 1 calc R U . . .
H61C H 0.607030 0.826515 0.262424 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8459(8) 0.8967(5) 0.2589(4) 0.0308(16) Uani 1 1 d . . . . .
H62A H 0.806931 0.872563 0.213552 0.046 Uiso 1 1 calc R U . . .
H62B H 0.946350 0.894624 0.268565 0.046 Uiso 1 1 calc R U . . .
H62C H 0.816083 0.950705 0.257869 0.046 Uiso 1 1 calc R U . . .
O21 O 0.8367(4) 0.7993(2) 0.4361(2) 0.0162(9) Uani 1 1 d . . . . .
O22 O 0.9866(4) 0.9137(2) 0.4174(2) 0.0164(9) Uani 1 1 d . . . . .
O23 O 1.0325(4) 0.7934(2) 0.3725(2) 0.0168(9) Uani 1 1 d . . . . .
C41 C 1.0197(6) 0.7149(4) 0.3509(3) 0.0170(12) Uani 1 1 d . . . . .
C42 C 0.9978(7) 0.6969(4) 0.2821(4) 0.0209(13) Uani 1 1 d . . . . .
H42 H 0.985256 0.736551 0.247822 0.025 Uiso 1 1 calc R U . . .
C43 C 0.9939(7) 0.6194(4) 0.2624(4) 0.0228(13) Uani 1 1 d . . . . .
H43 H 0.978600 0.605755 0.214416 0.027 Uiso 1 1 calc R U . . .
C44 C 1.0126(7) 0.5620(4) 0.3135(4) 0.0246(14) Uani 1 1 d . . . . .
H44 H 1.010699 0.509140 0.300366 0.029 Uiso 1 1 calc R U . . .
C45 C 1.0337(7) 0.5817(4) 0.3823(4) 0.0247(14) Uani 1 1 d . . . . .
H45 H 1.046277 0.542263 0.416857 0.030 Uiso 1 1 calc R U . . .
C46 C 1.0370(7) 0.6589(4) 0.4026(4) 0.0202(13) Uani 1 1 d . . . . .
H46 H 1.050629 0.672822 0.450504 0.024 Uiso 1 1 calc R U . . .
C51 C 0.9158(6) 0.9845(3) 0.4161(3) 0.0123(11) Uani 1 1 d . . . . .
C52 C 0.9865(7) 1.0493(4) 0.4014(3) 0.0210(13) Uani 1 1 d . . . . .
H52 H 1.075117 1.044881 0.392055 0.025 Uiso 1 1 calc R U . . .
C53 C 0.9219(8) 1.1216(4) 0.4007(4) 0.0286(16) Uani 1 1 d . . . . .
H53 H 0.967832 1.166967 0.391241 0.034 Uiso 1 1 calc R U . . .
C54 C 0.7947(8) 1.1272(4) 0.4134(3) 0.0268(15) Uani 1 1 d . . . . .
H54 H 0.752275 1.176471 0.412275 0.032 Uiso 1 1 calc R U . . .
C55 C 0.7247(7) 1.0611(4) 0.4283(4) 0.0257(15) Uani 1 1 d . . . . .
H55 H 0.634622 1.065035 0.435848 0.031 Uiso 1 1 calc R U . . .
C56 C 0.7902(6) 0.9895(4) 0.4317(4) 0.0204(13) Uani 1 1 d . . . . .
H56 H 0.747687 0.944641 0.444791 0.024 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 O11 2.029(4) . ?
Mn O21 2.035(4) . ?
Mn I2 2.6786(9) . ?
Mn I1 2.6788(9) . ?
P1 O11 1.477(4) . ?
P1 O13 1.567(4) . ?
P1 O12 1.580(4) . ?
P1 N1 1.623(5) . ?
N1 C32 1.461(8) . ?
N1 C31 1.463(8) . ?
O12 C11 1.409(7) . ?
O13 C21 1.414(7) . ?
C11 C12 1.386(8) . ?
C11 C16 1.393(8) . ?
C12 C13 1.395(8) . ?
C13 C14 1.404(11) . ?
C14 C15 1.327(12) . ?
C15 C16 1.417(10) . ?
C21 C26 1.375(9) . ?
C21 C22 1.384(9) . ?
C22 C23 1.400(9) . ?
C23 C24 1.368(10) . ?
C24 C25 1.399(10) . ?
C25 C26 1.398(10) . ?
P2 O21 1.474(4) . ?
P2 O23 1.572(4) . ?
P2 O22 1.576(4) . ?
P2 N2 1.620(5) . ?
N2 C62 1.451(8) . ?
N2 C61 1.462(8) . ?
O22 C51 1.412(7) . ?
O23 C41 1.421(7) . ?
C41 C42 1.355(9) . ?
C41 C46 1.386(9) . ?
C42 C43 1.395(10) . ?
C43 C44 1.394(10) . ?
C44 C45 1.363(10) . ?
C45 C46 1.394(9) . ?
C51 C56 1.365(9) . ?
C51 C52 1.394(8) . ?
C52 C53 1.408(10) . ?
C53 C54 1.359(11) . ?
C54 C55 1.409(11) . ?
C55 C56 1.396(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
O11 Mn O21 93.39(19) . . ?
O11 Mn I2 113.53(12) . . ?
O21 Mn I2 111.38(13) . . ?
O11 Mn I1 111.40(12) . . ?
O21 Mn I1 113.58(12) . . ?
I2 Mn I1 112.28(3) . . ?
O11 P1 O13 114.1(2) . . ?
O11 P1 O12 114.9(2) . . ?
O13 P1 O12 96.4(2) . . ?
O11 P1 N1 111.4(3) . . ?
O13 P1 N1 109.1(3) . . ?
O12 P1 N1 110.0(3) . . ?
C32 N1 C31 115.7(5) . . ?
C32 N1 P1 119.4(4) . . ?
C31 N1 P1 123.4(4) . . ?
P1 O11 Mn 175.2(3) . . ?
C11 O12 P1 120.0(4) . . ?
C21 O13 P1 119.8(3) . . ?
C12 C11 C16 122.2(6) . . ?
C12 C11 O12 122.1(5) . . ?
C16 C11 O12 115.5(5) . . ?
C11 C12 C13 118.2(6) . . ?
C12 C13 C14 119.2(6) . . ?
C15 C14 C13 122.3(6) . . ?
C14 C15 C16 120.2(6) . . ?
C11 C16 C15 117.8(6) . . ?
C26 C21 C22 122.9(6) . . ?
C26 C21 O13 119.0(5) . . ?
C22 C21 O13 118.0(5) . . ?
C21 C22 C23 117.3(6) . . ?
C24 C23 C22 121.6(6) . . ?
C23 C24 C25 119.8(6) . . ?
C26 C25 C24 119.8(6) . . ?
C21 C26 C25 118.5(6) . . ?
O21 P2 O23 114.5(2) . . ?
O21 P2 O22 114.4(3) . . ?
O23 P2 O22 96.6(2) . . ?
O21 P2 N2 110.9(3) . . ?
O23 P2 N2 108.6(3) . . ?
O22 P2 N2 111.1(3) . . ?
C62 N2 C61 114.6(5) . . ?
C62 N2 P2 119.5(5) . . ?
C61 N2 P2 123.0(4) . . ?
P2 O21 Mn 174.7(3) . . ?
C51 O22 P2 120.0(4) . . ?
C41 O23 P2 120.6(4) . . ?
C42 C41 C46 122.4(6) . . ?
C42 C41 O23 120.0(6) . . ?
C46 C41 O23 117.6(6) . . ?
C41 C42 C43 119.1(6) . . ?
C44 C43 C42 119.7(6) . . ?
C45 C44 C43 120.1(6) . . ?
C44 C45 C46 120.8(7) . . ?
C41 C46 C45 118.0(6) . . ?
C56 C51 C52 122.3(6) . . ?
C56 C51 O22 122.5(5) . . ?
C52 C51 O22 115.1(5) . . ?
C51 C52 C53 117.6(6) . . ?
C54 C53 C52 120.7(7) . . ?
C53 C54 C55 120.9(7) . . ?
C56 C55 C54 118.7(6) . . ?
C51 C56 C55 119.6(6) . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_MnI2_mu[O=P(NMe2]2)Ph
_database_code_depnum_ccdc_archive 'CCDC 2045026'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H28 I2 Mn N4 O4 P2'
_chemical_formula_weight         687.08

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.1151(9)
_cell_length_b                   14.0317(12)
_cell_length_c                   16.0386(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.395(3)
_cell_angle_gamma                90
_cell_volume                     2460.4(4)
_cell_formula_units_Z            4



_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.205
_exptl_absorpt_coefficient_mu    3.201
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.560

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073


_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50220
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6143
_reflns_number_gt                5510
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  ?
_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)+(0.0325P)²+16.5353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6143
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.00984(5) 0.33487(4) 0.75724(4) 0.01389(13) Uani 1 1 d . . . . .
I1 I -0.14997(3) 0.47561(2) 0.76506(2) 0.02514(9) Uani 1 1 d . . . . .
I2 I -0.04059(3) 0.22922(2) 0.61845(2) 0.03035(9) Uani 1 1 d . . . . .
P1 P 0.31220(10) 0.36099(8) 0.76919(7) 0.0152(2) Uani 1 1 d . . . . .
O11 O 0.1813(3) 0.3883(2) 0.76278(19) 0.0188(6) Uani 1 1 d . . . . .
O12 O 0.4615(3) 0.7551(2) 0.63497(19) 0.0197(6) Uani 1 1 d . . . . .
N11 N 0.3962(3) 0.4365(3) 0.8301(2) 0.0221(8) Uani 1 1 d . . . . .
N12 N 0.3527(4) 0.2528(3) 0.7978(2) 0.0218(8) Uani 1 1 d . . . . .
C11 C 0.5300(4) 0.4315(4) 0.8415(4) 0.0373(13) Uani 1 1 d . . . . .
H11A H 0.563142 0.495542 0.836667 0.056 Uiso 1 1 calc R U . . .
H11B H 0.553403 0.390218 0.797750 0.056 Uiso 1 1 calc R U . . .
H11C H 0.562807 0.405285 0.897623 0.056 Uiso 1 1 calc R U . . .
C12 C 0.3491(5) 0.4936(4) 0.8937(3) 0.0288(10) Uani 1 1 d . . . . .
H12A H 0.370976 0.463114 0.949291 0.043 Uiso 1 1 calc R U . . .
H12B H 0.259919 0.498393 0.878197 0.043 Uiso 1 1 calc R U . . .
H12C H 0.385003 0.557585 0.895967 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3088(5) 0.1710(3) 0.7438(4) 0.0314(11) Uani 1 1 d . . . . .
H13A H 0.370797 0.120598 0.752126 0.047 Uiso 1 1 calc R U . . .
H13B H 0.293469 0.190948 0.684235 0.047 Uiso 1 1 calc R U . . .
H13C H 0.232808 0.146950 0.758897 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3765(5) 0.2294(4) 0.8886(3) 0.0362(12) Uani 1 1 d . . . . .
H14A H 0.300444 0.208120 0.905585 0.054 Uiso 1 1 calc R U . . .
H14B H 0.407261 0.286053 0.921373 0.054 Uiso 1 1 calc R U . . .
H14C H 0.437579 0.178420 0.899435 0.054 Uiso 1 1 calc R U . . .
C1 C 0.3250(4) 0.4362(3) 0.6204(3) 0.0167(8) Uani 1 1 d . . . . .
C2 C 0.4186(4) 0.5000(3) 0.6123(3) 0.0156(8) Uani 1 1 d . . . . .
H2 H 0.495044 0.498270 0.649938 0.019 Uiso 1 1 calc R U . . .
C3 C 0.3955(4) 0.5656(3) 0.5473(3) 0.0154(8) Uani 1 1 d . . . . .
C4 C 0.2846(4) 0.5704(3) 0.4926(3) 0.0203(8) Uani 1 1 d . . . . .
H4 H 0.271331 0.615839 0.447941 0.024 Uiso 1 1 calc R U . . .
C5 C 0.1928(4) 0.5073(3) 0.5042(3) 0.0234(9) Uani 1 1 d . . . . .
H5 H 0.115479 0.510600 0.467693 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2119(4) 0.4393(3) 0.5683(3) 0.0204(9) Uani 1 1 d . . . . .
H6 H 0.148862 0.396192 0.575921 0.024 Uiso 1 1 calc R U . . .
P2 P 0.50334(9) 0.73390(7) 0.55345(6) 0.0135(2) Uani 1 1 d . . . . .
O21 O 0.4945(3) 0.6231(2) 0.53430(18) 0.0154(6) Uani 1 1 d . . . . .
O22 O 0.3532(3) 0.3621(2) 0.6794(2) 0.0204(6) Uani 1 1 d . . . . .
N21 N 0.4190(3) 0.7884(2) 0.4750(2) 0.0158(7) Uani 1 1 d . . . . .
N22 N 0.6468(3) 0.7527(3) 0.5523(3) 0.0213(8) Uani 1 1 d . . . . .
C21 C 0.4178(4) 0.7613(3) 0.3864(3) 0.0217(9) Uani 1 1 d . . . . .
H21A H 0.333082 0.757939 0.355970 0.033 Uiso 1 1 calc R U . . .
H21B H 0.456778 0.698829 0.384567 0.033 Uiso 1 1 calc R U . . .
H21C H 0.462707 0.808876 0.359415 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6906(5) 0.8350(4) 0.5115(3) 0.0296(11) Uani 1 1 d . . . . .
H22A H 0.715335 0.885053 0.553665 0.044 Uiso 1 1 calc R U . . .
H22B H 0.625166 0.858888 0.467195 0.044 Uiso 1 1 calc R U . . .
H22C H 0.760964 0.816363 0.486041 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7389(5) 0.7077(4) 0.6183(4) 0.0335(12) Uani 1 1 d . . . . .
H23A H 0.809805 0.688607 0.593682 0.050 Uiso 1 1 calc R U . . .
H23B H 0.703313 0.651432 0.640607 0.050 Uiso 1 1 calc R U . . .
H23C H 0.764828 0.753294 0.664303 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3662(5) 0.8819(3) 0.4870(3) 0.0320(11) Uani 1 1 d . . . . .
H24A H 0.412731 0.931410 0.463639 0.048 Uiso 1 1 calc R U . . .
H24B H 0.369723 0.893409 0.547656 0.048 Uiso 1 1 calc R U . . .
H24C H 0.280825 0.883466 0.457746 0.048 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 O11 2.035(3) . ?
Mn O12 2.036(3) 2_546 ?
Mn I2 2.6489(7) . ?
Mn I1 2.6742(7) . ?
P1 O11 1.490(3) . ?
P1 O22 1.587(3) . ?
P1 N11 1.618(4) . ?
P1 N12 1.626(4) . ?
O12 P2 1.495(3) . ?
N11 C12 1.466(6) . ?
N11 C11 1.467(6) . ?
N12 C13 1.466(6) . ?
N12 C14 1.470(6) . ?
C1 C6 1.380(6) . ?
C1 C2 1.396(6) . ?
C1 O22 1.403(5) . ?
C2 C3 1.379(6) . ?
C3 C4 1.380(6) . ?
C3 O21 1.409(5) . ?
C4 C5 1.389(6) . ?
C5 C6 1.390(6) . ?
P2 O21 1.585(3) . ?
P2 N21 1.620(4) . ?
P2 N22 1.620(4) . ?
N21 C24 1.464(6) . ?
N21 C21 1.469(5) . ?
N22 C22 1.454(6) . ?
N22 C23 1.474(6) . ?

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
O11 Mn O12 99.42(13) . 2_546 ?
O11 Mn I2 107.30(9) . . ?
O12 Mn I2 112.50(9) 2_546 . ?
O11 Mn I1 110.52(9) . . ?
O12 Mn I1 111.71(9) 2_546 . ?
I2 Mn I1 114.27(2) . . ?
O11 P1 O22 111.80(18) . . ?
O11 P1 N11 108.85(19) . . ?
O22 P1 N11 108.21(19) . . ?
O11 P1 N12 118.48(19) . . ?
O22 P1 N12 98.91(18) . . ?
N11 P1 N12 109.9(2) . . ?
P1 O11 Mn 143.4(2) . . ?
P2 O12 Mn 145.7(2) . 2_556 ?
C12 N11 C11 114.9(4) . . ?
C12 N11 P1 122.6(3) . . ?
C11 N11 P1 120.4(3) . . ?
C13 N12 C14 113.1(4) . . ?
C13 N12 P1 121.2(3) . . ?
C14 N12 P1 118.6(4) . . ?
C6 C1 C2 122.4(4) . . ?
C6 C1 O22 120.0(4) . . ?
C2 C1 O22 117.4(4) . . ?
C3 C2 C1 117.3(4) . . ?
C2 C3 C4 122.4(4) . . ?
C2 C3 O21 116.8(4) . . ?
C4 C3 O21 120.6(4) . . ?
C3 C4 C5 118.5(4) . . ?
C4 C5 C6 121.3(4) . . ?
C1 C6 C5 118.1(4) . . ?
O12 P2 O21 110.26(17) . . ?
O12 P2 N21 110.97(18) . . ?
O21 P2 N21 107.80(17) . . ?
O12 P2 N22 116.1(2) . . ?
O21 P2 N22 100.62(18) . . ?
N21 P2 N22 110.36(19) . . ?
C3 O21 P2 123.8(2) . . ?
C1 O22 P1 123.6(3) . . ?
C24 N21 C21 115.2(4) . . ?
C24 N21 P2 120.7(3) . . ?
C21 N21 P2 122.1(3) . . ?
C22 N22 C23 114.7(4) . . ?
C22 N22 P2 123.0(3) . . ?
C23 N22 P2 118.7(3) . . ?

_refine_diff_density_max         1.946
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_data_Mn2Br4[(O=P(NMe2]2)Ph]2_tw
_database_code_depnum_ccdc_archive 'CCDC 2077266'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H28 Br2 Mn N4 O4 P2'
_chemical_formula_sum            'C14 H28 Br2 Mn N4 O4 P2'
_chemical_formula_weight         593.10

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.7628(14)
_cell_length_b                   9.0147(10)
_cell_length_c                   23.078(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.072(4)
_cell_angle_gamma                90
_cell_volume                     2383.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.21

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1188
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    4.065
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7151
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5934
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.811
_diffrn_reflns_theta_max         28.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5934
_reflns_number_gt                5147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 4-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+65.2339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5934
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_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 1.20971(12) 0.46001(16) 0.66309(6) 0.0146(3) Uani 1 1 d . . . . .
Br1 Br 1.26141(11) 0.33487(14) 0.76050(5) 0.0322(3) Uani 1 1 d . . . . .
Br2 Br 1.22516(10) 0.73155(12) 0.65780(5) 0.0274(3) Uani 1 1 d . . . . .
P1 P 0.9457(2) 0.3020(3) 0.60719(10) 0.0155(5) Uani 1 1 d . . . . .
P2 P 0.5739(2) 0.6673(3) 0.39334(10) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.7872(9) 0.5072(12) 0.5858(4) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.7002(8) 0.4998(10) 0.5347(4) 0.0176(18) Uani 1 1 d . . . . .
H2 H 0.672601 0.406611 0.518045 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6539(8) 0.6299(10) 0.5081(4) 0.0153(17) Uani 1 1 d . . . . .
C4 C 0.6913(8) 0.7676(11) 0.5312(4) 0.0179(18) Uani 1 1 d . . . . .
H4 H 0.658520 0.856675 0.512611 0.022 Uiso 1 1 calc R U . . .
C5 C 0.7802(9) 0.7699(12) 0.5837(4) 0.023(2) Uani 1 1 d . . . . .
H5 H 0.807592 0.862604 0.600891 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8283(9) 0.6410(12) 0.6107(4) 0.021(2) Uani 1 1 d . . . . .
H6 H 0.888675 0.644457 0.645793 0.026 Uiso 1 1 calc R U . . .
O11 O 1.0420(6) 0.4112(9) 0.6200(3) 0.0224(15) Uani 1 1 d . . . . .
O12 O 0.8266(6) 0.3756(8) 0.6150(3) 0.0198(14) Uani 1 1 d . . . . .
O22 O 0.6974(6) 0.6486(9) 0.3894(3) 0.0268(16) Uani 1 1 d . . . . .
O21 O 0.5601(6) 0.6199(8) 0.4577(3) 0.0200(14) Uani 1 1 d . . . . .
N11 N 0.9295(8) 0.2434(11) 0.5397(4) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.8353(10) 0.1398(13) 0.5130(5) 0.029(2) Uani 1 1 d . . . . .
H11A H 0.790994 0.180470 0.475249 0.043 Uiso 1 1 calc R U . . .
H11B H 0.783132 0.125967 0.540224 0.043 Uiso 1 1 calc R U . . .
H11C H 0.869097 0.044050 0.505826 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0052(11) 0.2862(14) 0.5004(5) 0.031(2) Uani 1 1 d . . . . .
H12A H 1.038228 0.197055 0.486208 0.047 Uiso 1 1 calc R U . . .
H12B H 1.068576 0.349135 0.522152 0.047 Uiso 1 1 calc R U . . .
H12C H 0.959696 0.341194 0.466277 0.047 Uiso 1 1 calc R U . . .
N12 N 0.9488(7) 0.1575(10) 0.6509(4) 0.0235(18) Uani 1 1 d . . . . .
C13 C 0.9257(11) 0.1829(14) 0.7112(5) 0.033(3) Uani 1 1 d . . . . .
H13A H 0.902589 0.089223 0.726755 0.049 Uiso 1 1 calc R U . . .
H13B H 0.862755 0.255639 0.708311 0.049 Uiso 1 1 calc R U . . .
H13C H 0.996610 0.220497 0.738012 0.049 Uiso 1 1 calc R U . . .
C14 C 1.0362(11) 0.0450(13) 0.6500(5) 0.032(2) Uani 1 1 d . . . . .
H14A H 1.109321 0.072885 0.677539 0.048 Uiso 1 1 calc R U . . .
H14B H 1.049251 0.036437 0.609650 0.048 Uiso 1 1 calc R U . . .
H14C H 1.009131 -0.050407 0.662132 0.048 Uiso 1 1 calc R U . . .
N21 N 0.5308(8) 0.8351(12) 0.3806(5) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.6087(11) 0.9593(14) 0.3728(6) 0.039(3) Uani 1 1 d . . . . .
H21A H 0.580309 1.004027 0.333448 0.059 Uiso 1 1 calc R U . . .
H21B H 0.688076 0.921678 0.376058 0.059 Uiso 1 1 calc R U . . .
H21C H 0.609166 1.034201 0.403592 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4171(12) 0.8841(16) 0.3910(9) 0.055(4) Uani 1 1 d . . . . .
H22A H 0.430106 0.956266 0.423591 0.083 Uiso 1 1 calc R U . . .
H22B H 0.374806 0.798264 0.401541 0.083 Uiso 1 1 calc R U . . .
H22C H 0.371176 0.930192 0.354757 0.083 Uiso 1 1 calc R U . . .
N22 N 0.4772(8) 0.5611(13) 0.3538(4) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.4761(11) 0.4030(15) 0.3645(6) 0.040(3) Uani 1 1 d . . . . .
H23A H 0.395310 0.367528 0.356152 0.060 Uiso 1 1 calc R U . . .
H23B H 0.513668 0.382568 0.406143 0.060 Uiso 1 1 calc R U . . .
H23C H 0.518701 0.351787 0.338473 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4195(15) 0.599(3) 0.2920(6) 0.080(7) Uani 1 1 d . . . . .
H24A H 0.465735 0.560527 0.264934 0.120 Uiso 1 1 calc R U . . .
H24B H 0.412931 0.707089 0.287895 0.120 Uiso 1 1 calc R U . . .
H24C H 0.341400 0.554743 0.282110 0.120 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 O11 2.047(7) . ?
Mn O22 2.053(7) 3_766 ?
Mn Br2 2.4597(18) . ?
Mn Br1 2.4653(17) . ?
P1 O11 1.479(8) . ?
P1 O12 1.596(7) . ?
P1 N11 1.614(9) . ?
P1 N12 1.643(9) . ?
P2 O22 1.486(7) . ?
P2 O21 1.590(7) . ?
P2 N21 1.601(11) . ?
P2 N22 1.605(9) . ?
C1 C6 1.375(14) . ?
C1 C2 1.378(14) . ?
C1 O12 1.391(12) . ?
C2 C3 1.377(13) . ?
C3 C4 1.384(13) . ?
C3 O21 1.412(11) . ?
C4 C5 1.410(13) . ?
C5 C6 1.378(15) . ?
N11 C12 1.461(14) . ?
N11 C11 1.473(14) . ?
N12 C14 1.447(14) . ?
N12 C13 1.495(14) . ?
N21 C22 1.478(15) . ?
N21 C21 1.484(14) . ?
N22 C23 1.447(18) . ?
N22 C24 1.474(16) . ?

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
O11 Mn O22 101.2(3) . 3_766 ?
O11 Mn Br2 105.3(2) . . ?
O22 Mn Br2 113.0(2) 3_766 . ?
O11 Mn Br1 110.9(2) . . ?
O22 Mn Br1 105.4(2) 3_766 . ?
Br2 Mn Br1 119.66(7) . . ?
O11 P1 O12 110.6(4) . . ?
O11 P1 N11 109.2(5) . . ?
O12 P1 N11 109.3(4) . . ?
O11 P1 N12 119.7(4) . . ?
O12 P1 N12 99.2(4) . . ?
N11 P1 N12 108.3(5) . . ?
O22 P2 O21 109.6(4) . . ?
O22 P2 N21 111.7(5) . . ?
O21 P2 N21 109.3(5) . . ?
O22 P2 N22 118.3(5) . . ?
O21 P2 N22 99.4(5) . . ?
N21 P2 N22 107.8(6) . . ?
C6 C1 C2 121.5(10) . . ?
C6 C1 O12 119.9(9) . . ?
C2 C1 O12 118.4(9) . . ?
C3 C2 C1 118.9(9) . . ?
C2 C3 C4 122.2(9) . . ?
C2 C3 O21 118.0(8) . . ?
C4 C3 O21 119.7(8) . . ?
C3 C4 C5 117.0(9) . . ?
C6 C5 C4 121.7(10) . . ?
C1 C6 C5 118.8(9) . . ?
P1 O11 Mn 148.3(5) . . ?
C1 O12 P1 120.3(6) . . ?
P2 O22 Mn 138.5(5) . 3_766 ?
C3 O21 P2 121.7(6) . . ?
C12 N11 C11 114.5(9) . . ?
C12 N11 P1 123.9(8) . . ?
C11 N11 P1 121.6(7) . . ?
C14 N12 C13 113.6(9) . . ?
C14 N12 P1 117.7(7) . . ?
C13 N12 P1 117.8(8) . . ?
C22 N21 C21 113.6(11) . . ?
C22 N21 P2 120.9(8) . . ?
C21 N21 P2 123.8(8) . . ?
C23 N22 C24 112.0(13) . . ?
C23 N22 P2 121.5(9) . . ?
C24 N22 P2 121.6(11) . . ?

_refine_diff_density_max         1.512
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.238

####################################################################### 
# 
# 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_data_MnBr2[(O=P(OPPh)2(NMe2)]
_database_code_depnum_ccdc_archive 'CCDC 2077265'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 Br2 Mn N2 O6 P2'
_chemical_formula_sum            'C28 H32 Br2 Mn N2 O6 P2'
_chemical_formula_weight         769.25

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.2910(15)
_cell_length_b                   10.3838(9)
_cell_length_c                   18.4599(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.825(3)
_cell_angle_gamma                90
_cell_volume                     3218.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    3.035
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84590
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.267
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7976
_reflns_number_gt                6849
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0263P)²+2.3268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7976
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.25615(2) 0.59520(3) 0.33712(2) 0.01616(7) Uani 1 1 d . . . . .
Br1 Br 0.15486(2) 0.51337(2) 0.22851(2) 0.02362(6) Uani 1 1 d . . . . .
Br2 Br 0.36996(2) 0.45515(2) 0.38833(2) 0.02901(6) Uani 1 1 d . . . . .
P1 P 0.33167(3) 0.90124(5) 0.31038(3) 0.01543(10) Uani 1 1 d . . . . .
N11 N 0.34324(10) 0.98501(16) 0.38563(9) 0.0197(3) Uani 1 1 d . . . . .
C111 C 0.37893(15) 1.1141(2) 0.38993(14) 0.0320(5) Uani 1 1 d . . . . .
H11A H 0.346839 1.174405 0.411325 0.048 Uiso 1 1 calc R U . . .
H11B H 0.380558 1.142894 0.339747 0.048 Uiso 1 1 calc R U . . .
H11C H 0.433190 1.111186 0.421569 0.048 Uiso 1 1 calc R U . . .
C112 C 0.33464(17) 0.9338(2) 0.45665(13) 0.0363(6) Uani 1 1 d . . . . .
H11D H 0.387429 0.916311 0.488847 0.055 Uiso 1 1 calc R U . . .
H11E H 0.303746 0.853802 0.448070 0.055 Uiso 1 1 calc R U . . .
H11F H 0.306932 0.996889 0.480860 0.055 Uiso 1 1 calc R U . . .
O11 O 0.29728(8) 0.77380(13) 0.31915(8) 0.0215(3) Uani 1 1 d . . . . .
O12 O 0.28164(8) 0.98216(13) 0.24298(8) 0.0184(3) Uani 1 1 d . . . . .
C121 C 0.20081(11) 1.00839(18) 0.23939(10) 0.0167(4) Uani 1 1 d . . . . .
C122 C 0.14490(12) 0.9113(2) 0.21961(11) 0.0215(4) Uani 1 1 d . . . . .
H122 H 0.160604 0.826001 0.211099 0.026 Uiso 1 1 calc R U . . .
C123 C 0.06511(13) 0.9418(2) 0.21253(12) 0.0270(5) Uani 1 1 d . . . . .
H123 H 0.025816 0.876401 0.199638 0.032 Uiso 1 1 calc R U . . .
C124 C 0.04226(13) 1.0667(2) 0.22406(12) 0.0280(5) Uani 1 1 d . . . . .
H124 H -0.012412 1.086708 0.218813 0.034 Uiso 1 1 calc R U . . .
C125 C 0.09960(13) 1.1624(2) 0.24330(11) 0.0249(4) Uani 1 1 d . . . . .
H125 H 0.083966 1.248001 0.251019 0.030 Uiso 1 1 calc R U . . .
C126 C 0.17964(12) 1.13371(19) 0.25135(11) 0.0200(4) Uani 1 1 d . . . . .
H126 H 0.219069 1.198815 0.264792 0.024 Uiso 1 1 calc R U . . .
O13 O 0.40987(8) 0.89910(14) 0.28135(8) 0.0212(3) Uani 1 1 d . . . . .
C131 C 0.48140(11) 0.83716(18) 0.31657(12) 0.0195(4) Uani 1 1 d . . . . .
C132 C 0.48942(13) 0.7618(2) 0.37951(13) 0.0268(5) Uani 1 1 d . . . . .
H132 H 0.445925 0.750211 0.402037 0.032 Uiso 1 1 calc R U . . .
C133 C 0.56222(14) 0.7034(2) 0.40925(15) 0.0353(6) Uani 1 1 d . . . . .
H133 H 0.568888 0.651979 0.452872 0.042 Uiso 1 1 calc R U . . .
C134 C 0.62531(13) 0.7194(2) 0.37581(16) 0.0374(6) Uani 1 1 d . . . . .
H134 H 0.674770 0.678037 0.395971 0.045 Uiso 1 1 calc R U . . .
C135 C 0.61598(13) 0.7960(2) 0.31289(15) 0.0326(5) Uani 1 1 d . . . . .
H135 H 0.659435 0.807707 0.290328 0.039 Uiso 1 1 calc R U . . .
C136 C 0.54375(12) 0.8557(2) 0.28253(12) 0.0237(4) Uani 1 1 d . . . . .
H136 H 0.537197 0.908157 0.239322 0.028 Uiso 1 1 calc R U . . .
P2 P 0.14989(3) 0.64643(5) 0.47382(3) 0.01603(10) Uani 1 1 d . . . . .
N21 N 0.10053(10) 0.77785(16) 0.47412(9) 0.0202(3) Uani 1 1 d . . . . .
C211 C 0.06176(12) 0.8069(2) 0.53500(12) 0.0241(4) Uani 1 1 d . . . . .
H21A H 0.075593 0.894619 0.553154 0.036 Uiso 1 1 calc R U . . .
H21B H 0.079988 0.745591 0.575871 0.036 Uiso 1 1 calc R U . . .
H21C H 0.003867 0.799925 0.516548 0.036 Uiso 1 1 calc R U . . .
C212 C 0.07311(14) 0.8555(2) 0.40668(12) 0.0276(5) Uani 1 1 d . . . . .
H21D H 0.016537 0.838403 0.385189 0.041 Uiso 1 1 calc R U . . .
H21E H 0.103939 0.833159 0.370297 0.041 Uiso 1 1 calc R U . . .
H21F H 0.080486 0.947068 0.419408 0.041 Uiso 1 1 calc R U . . .
O21 O 0.19393(8) 0.64664(14) 0.41443(8) 0.0217(3) Uani 1 1 d . . . . .
O22 O 0.20383(8) 0.62273(13) 0.55421(7) 0.0182(3) Uani 1 1 d . . . . .
C221 C 0.27610(11) 0.68972(18) 0.58114(11) 0.0172(4) Uani 1 1 d . . . . .
C222 C 0.27494(12) 0.80027(19) 0.62233(11) 0.0201(4) Uani 1 1 d . . . . .
H222 H 0.226141 0.833772 0.629403 0.024 Uiso 1 1 calc R U . . .
C223 C 0.34636(13) 0.8613(2) 0.65313(12) 0.0257(4) Uani 1 1 d . . . . .
H223 H 0.346837 0.937283 0.681900 0.031 Uiso 1 1 calc R U . . .
C224 C 0.41683(13) 0.8124(2) 0.64224(12) 0.0282(5) Uani 1 1 d . . . . .
H224 H 0.465646 0.854833 0.663475 0.034 Uiso 1 1 calc R U . . .
C225 C 0.41678(13) 0.7015(2) 0.60049(13) 0.0291(5) Uani 1 1 d . . . . .
H225 H 0.465572 0.668392 0.593186 0.035 Uiso 1 1 calc R U . . .
C226 C 0.34585(12) 0.6386(2) 0.56927(12) 0.0233(4) Uani 1 1 d . . . . .
H226 H 0.345247 0.562508 0.540551 0.028 Uiso 1 1 calc R U . . .
O23 O 0.08958(8) 0.53030(13) 0.46844(8) 0.0192(3) Uani 1 1 d . . . . .
C231 C 0.11890(11) 0.40328(18) 0.48442(11) 0.0180(4) Uani 1 1 d . . . . .
C232 C 0.14042(13) 0.3313(2) 0.42935(11) 0.0228(4) Uani 1 1 d . . . . .
H232 H 0.137047 0.366511 0.381211 0.027 Uiso 1 1 calc R U . . .
C233 C 0.16709(13) 0.2061(2) 0.44613(12) 0.0249(4) Uani 1 1 d . . . . .
H233 H 0.181622 0.154538 0.408979 0.030 Uiso 1 1 calc R U . . .
C234 C 0.17262(12) 0.1559(2) 0.51694(12) 0.0232(4) Uani 1 1 d . . . . .
H234 H 0.191733 0.070693 0.528364 0.028 Uiso 1 1 calc R U . . .
C235 C 0.15025(12) 0.2300(2) 0.57086(11) 0.0216(4) Uani 1 1 d . . . . .
H235 H 0.153752 0.195152 0.619111 0.026 Uiso 1 1 calc R U . . .
C236 C 0.12276(12) 0.35492(19) 0.55503(11) 0.0201(4) Uani 1 1 d . . . . .
H236 H 0.106987 0.405901 0.591755 0.024 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 O11 2.0416(14) . ?
Mn O21 2.0525(14) . ?
Mn Br2 2.4479(4) . ?
Mn Br1 2.4760(4) . ?
P1 O11 1.4755(14) . ?
P1 O13 1.5692(14) . ?
P1 O12 1.5773(14) . ?
P1 N11 1.6104(18) . ?
N11 C112 1.455(3) . ?
N11 C111 1.470(3) . ?
O12 C121 1.410(2) . ?
C121 C126 1.384(3) . ?
C121 C122 1.384(3) . ?
C122 C123 1.391(3) . ?
C123 C124 1.387(3) . ?
C124 C125 1.388(3) . ?
C125 C126 1.388(3) . ?
O13 C131 1.408(2) . ?
C131 C132 1.380(3) . ?
C131 C136 1.385(3) . ?
C132 C133 1.387(3) . ?
C133 C134 1.386(4) . ?
C134 C135 1.385(4) . ?
C135 C136 1.387(3) . ?
P2 O21 1.4767(14) . ?
P2 O22 1.5721(14) . ?
P2 O23 1.5818(14) . ?
P2 N21 1.6102(17) . ?
N21 C212 1.464(3) . ?
N21 C211 1.471(2) . ?
O22 C221 1.413(2) . ?
C221 C222 1.380(3) . ?
C221 C226 1.382(3) . ?
C222 C223 1.384(3) . ?
C223 C224 1.379(3) . ?
C224 C225 1.385(3) . ?
C225 C226 1.388(3) . ?
O23 C231 1.419(2) . ?
C231 C232 1.383(3) . ?
C231 C236 1.384(3) . ?
C232 C233 1.389(3) . ?
C233 C234 1.389(3) . ?
C234 C235 1.385(3) . ?
C235 C236 1.388(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
O11 Mn O21 97.90(6) . . ?
O11 Mn Br2 108.86(4) . . ?
O21 Mn Br2 113.12(4) . . ?
O11 Mn Br1 112.74(4) . . ?
O21 Mn Br1 105.40(4) . . ?
Br2 Mn Br1 117.168(14) . . ?
O11 P1 O13 115.31(8) . . ?
O11 P1 O12 113.89(8) . . ?
O13 P1 O12 95.34(7) . . ?
O11 P1 N11 111.10(9) . . ?
O13 P1 N11 111.26(9) . . ?
O12 P1 N11 108.93(8) . . ?
C112 N11 C111 114.62(18) . . ?
C112 N11 P1 124.16(15) . . ?
C111 N11 P1 120.21(14) . . ?
P1 O11 Mn 176.14(10) . . ?
C121 O12 P1 119.38(12) . . ?
C126 C121 C122 122.18(18) . . ?
C126 C121 O12 118.11(17) . . ?
C122 C121 O12 119.58(17) . . ?
C121 C122 C123 118.22(19) . . ?
C124 C123 C122 120.8(2) . . ?
C123 C124 C125 119.74(19) . . ?
C126 C125 C124 120.4(2) . . ?
C121 C126 C125 118.65(19) . . ?
C131 O13 P1 125.62(13) . . ?
C132 C131 C136 121.90(19) . . ?
C132 C131 O13 123.25(18) . . ?
C136 C131 O13 114.84(18) . . ?
C131 C132 C133 118.7(2) . . ?
C134 C133 C132 120.5(2) . . ?
C135 C134 C133 119.8(2) . . ?
C134 C135 C136 120.6(2) . . ?
C131 C136 C135 118.5(2) . . ?
O21 P2 O22 113.96(8) . . ?
O21 P2 O23 113.81(8) . . ?
O22 P2 O23 99.98(7) . . ?
O21 P2 N21 111.66(9) . . ?
O22 P2 N21 108.95(8) . . ?
O23 P2 N21 107.72(8) . . ?
C212 N21 C211 114.99(17) . . ?
C212 N21 P2 121.89(14) . . ?
C211 N21 P2 121.01(14) . . ?
P2 O21 Mn 164.73(10) . . ?
C221 O22 P2 122.03(12) . . ?
C222 C221 C226 122.35(19) . . ?
C222 C221 O22 118.39(17) . . ?
C226 C221 O22 119.14(18) . . ?
C221 C222 C223 118.58(19) . . ?
C224 C223 C222 120.3(2) . . ?
C223 C224 C225 120.3(2) . . ?
C224 C225 C226 120.4(2) . . ?
C221 C226 C225 118.1(2) . . ?
C231 O23 P2 119.88(12) . . ?
C232 C231 C236 122.38(19) . . ?
C232 C231 O23 119.72(17) . . ?
C236 C231 O23 117.88(17) . . ?
C231 C232 C233 118.39(19) . . ?
C232 C233 C234 120.37(19) . . ?
C235 C234 C233 119.9(2) . . ?
C234 C235 C236 120.58(19) . . ?
C231 C236 C235 118.32(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C111 H11A Br2 0.98 2.99 3.544(2) 117.3 1_565 yes
C222 H222 Br1 0.95 2.91 3.720(2) 144.1 2_565 yes
C112 H11E O11 0.98 2.50 2.973(3) 109.5 . yes
C212 H21E O21 0.98 2.50 2.991(3) 111.0 . yes

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.072

