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

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

data_32061203_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1973290'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-05-20 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         'C24 H36 I2 Mn N6 O2 P2'
_chemical_formula_sum            'C24 H36 I2 Mn N6 O2 P2'
_chemical_formula_weight         811.27

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                   10.6662(7)
_cell_length_b                   15.8451(12)
_cell_length_c                   19.6427(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.640(2)
_cell_angle_gamma                90
_cell_volume                     3262.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.38

_exptl_crystal_description       prism
_exptl_crystal_colour            green

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    2.425
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5669
_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 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56685
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8153
_reflns_number_gt                7437
_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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0178P)²+3.6657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'SHELXT 2018/2 (Sheldrick, 2018)'
_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         8153
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_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 0.70324(3) 0.76013(2) 0.39503(2) 0.01071(6) Uani 1 1 d . . . . .
I1 I 0.93714(2) 0.80489(2) 0.37747(2) 0.01954(4) Uani 1 1 d . . . . .
I2 I 0.51041(2) 0.84950(2) 0.32439(2) 0.02026(4) Uani 1 1 d . . . . .
P1 P 0.64332(5) 0.54591(3) 0.36022(3) 0.01170(10) Uani 1 1 d . . . . .
O1 O 0.65952(14) 0.63866(9) 0.36902(8) 0.0174(3) Uani 1 1 d . . . . .
N11 N 0.49688(15) 0.52548(10) 0.31501(8) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.4670(2) 0.45531(13) 0.27091(10) 0.0159(4) Uani 1 1 d . . . . .
H12 H 0.527631 0.422380 0.252788 0.019 Uiso 1 1 calc R U . . .
C13 C 0.3405(2) 0.44163(13) 0.25816(11) 0.0175(4) Uani 1 1 d . . . . .
H13 H 0.297110 0.398300 0.229716 0.021 Uiso 1 1 calc R U . . .
C14 C 0.15589(19) 0.52187(13) 0.30183(11) 0.0182(4) Uani 1 1 d . . . . .
H14 H 0.087718 0.487707 0.279004 0.022 Uiso 1 1 calc R U . . .
C15 C 0.13277(19) 0.58966(13) 0.34205(11) 0.0181(4) Uani 1 1 d . . . . .
H15 H 0.047663 0.602043 0.346794 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2323(2) 0.64024(13) 0.37584(11) 0.0172(4) Uani 1 1 d . . . . .
H16 H 0.213432 0.686580 0.402945 0.021 Uiso 1 1 calc R U . . .
C17 C 0.35793(19) 0.62436(12) 0.37072(10) 0.0148(4) Uani 1 1 d . . . . .
H17 H 0.425494 0.658902 0.393701 0.018 Uiso 1 1 calc R U . . .
C18 C 0.38120(18) 0.55588(12) 0.33061(10) 0.0122(4) Uani 1 1 d . . . . .
C19 C 0.28250(19) 0.50458(12) 0.29543(10) 0.0141(4) Uani 1 1 d . . . . .
N12 N 0.74545(16) 0.50736(11) 0.31667(9) 0.0152(3) Uani 1 1 d . . . . .
C121 C 0.7668(2) 0.54954(15) 0.25350(12) 0.0236(5) Uani 1 1 d . . . . .
H12A H 0.858510 0.552118 0.253331 0.035 Uiso 1 1 calc R U . . .
H12B H 0.732014 0.606910 0.251913 0.035 Uiso 1 1 calc R U . . .
H12C H 0.724051 0.517837 0.212945 0.035 Uiso 1 1 calc R U . . .
C122 C 0.7981(2) 0.42260(15) 0.32620(14) 0.0294(5) Uani 1 1 d . . . . .
H12D H 0.760613 0.387310 0.286694 0.044 Uiso 1 1 calc R U . . .
H12E H 0.778426 0.398353 0.368904 0.044 Uiso 1 1 calc R U . . .
H12F H 0.890853 0.425028 0.329434 0.044 Uiso 1 1 calc R U . . .
N13 N 0.65164(16) 0.49712(11) 0.43355(9) 0.0158(3) Uani 1 1 d . . . . .
C131 C 0.7578(2) 0.51638(16) 0.49013(13) 0.0299(5) Uani 1 1 d . . . . .
H13A H 0.725383 0.522929 0.533392 0.045 Uiso 1 1 calc R U . . .
H13B H 0.799017 0.568904 0.479799 0.045 Uiso 1 1 calc R U . . .
H13C H 0.819900 0.470198 0.495076 0.045 Uiso 1 1 calc R U . . .
C132 C 0.5810(2) 0.42038(14) 0.44396(11) 0.0210(4) Uani 1 1 d . . . . .
H13D H 0.639579 0.372203 0.450653 0.031 Uiso 1 1 calc R U . . .
H13E H 0.514315 0.410467 0.403222 0.031 Uiso 1 1 calc R U . . .
H13F H 0.541727 0.427114 0.484986 0.031 Uiso 1 1 calc R U . . .
P2 P 0.72007(5) 0.81790(3) 0.56343(3) 0.01224(10) Uani 1 1 d . . . . .
O2 O 0.70092(13) 0.76688(9) 0.49831(7) 0.0148(3) Uani 1 1 d . . . . .
N21 N 0.60271(16) 0.79457(11) 0.60636(9) 0.0144(3) Uani 1 1 d . . . . .
C22 C 0.6159(2) 0.78264(14) 0.67823(10) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.695093 0.778268 0.709439 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5005(2) 0.77826(14) 0.69663(11) 0.0209(4) Uani 1 1 d . . . . .
H23 H 0.484599 0.769570 0.742124 0.025 Uiso 1 1 calc R U . . .
C24 C 0.2719(2) 0.79082(13) 0.62149(12) 0.0208(4) Uani 1 1 d . . . . .
H24 H 0.225318 0.782767 0.657793 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2094(2) 0.80442(13) 0.55457(13) 0.0216(5) Uani 1 1 d . . . . .
H25 H 0.118811 0.805729 0.544929 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2767(2) 0.81640(13) 0.50023(12) 0.0191(4) Uani 1 1 d . . . . .
H26 H 0.230828 0.826358 0.454707 0.023 Uiso 1 1 calc R U . . .
C27 C 0.4085(2) 0.81396(12) 0.51182(11) 0.0154(4) Uani 1 1 d . . . . .
H27 H 0.454366 0.821635 0.475150 0.018 Uiso 1 1 calc R U . . .
C28 C 0.47124(19) 0.79976(12) 0.57953(10) 0.0137(4) Uani 1 1 d . . . . .
C29 C 0.4060(2) 0.78909(12) 0.63506(11) 0.0164(4) Uani 1 1 d . . . . .
N22 N 0.85511(17) 0.79361(11) 0.61193(9) 0.0174(4) Uani 1 1 d . . . . .
C221 C 0.9243(2) 0.84980(15) 0.66517(13) 0.0269(5) Uani 1 1 d . . . . .
H22A H 0.930155 0.823486 0.710807 0.040 Uiso 1 1 calc R U . . .
H22B H 0.878627 0.903581 0.664325 0.040 Uiso 1 1 calc R U . . .
H22C H 1.010259 0.859921 0.656018 0.040 Uiso 1 1 calc R U . . .
C222 C 0.9034(2) 0.70675(14) 0.61460(13) 0.0249(5) Uani 1 1 d . . . . .
H22D H 0.992666 0.707066 0.608668 0.037 Uiso 1 1 calc R U . . .
H22E H 0.852296 0.673553 0.577415 0.037 Uiso 1 1 calc R U . . .
H22F H 0.897608 0.681602 0.659488 0.037 Uiso 1 1 calc R U . . .
N23 N 0.71129(18) 0.91883(11) 0.55221(10) 0.0191(4) Uani 1 1 d . . . . .
C231 C 0.6418(2) 0.97833(13) 0.58842(11) 0.0203(4) Uani 1 1 d . . . . .
H23A H 0.701948 1.018372 0.614807 0.030 Uiso 1 1 calc R U . . .
H23B H 0.597507 0.947357 0.620128 0.030 Uiso 1 1 calc R U . . .
H23C H 0.579305 1.009116 0.554573 0.030 Uiso 1 1 calc R U . . .
C232 C 0.7929(3) 0.95933(15) 0.50896(15) 0.0376(7) Uani 1 1 d . . . . .
H23D H 0.740216 0.994204 0.473549 0.056 Uiso 1 1 calc R U . . .
H23E H 0.836361 0.915858 0.486478 0.056 Uiso 1 1 calc R U . . .
H23F H 0.856391 0.994915 0.538050 0.056 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 O1 2.0237(14) . ?
Mn O2 2.0364(14) . ?
Mn I2 2.6659(3) . ?
Mn I1 2.6765(4) . ?
P1 O1 1.4861(14) . ?
P1 N13 1.6225(17) . ?
P1 N12 1.6235(17) . ?
P1 N11 1.6796(17) . ?
N11 C12 1.409(2) . ?
N11 C18 1.410(2) . ?
C12 C13 1.343(3) . ?
C13 C19 1.443(3) . ?
C14 C15 1.382(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.406(3) . ?
N12 C122 1.455(3) . ?
N12 C121 1.464(3) . ?
N13 C131 1.465(3) . ?
N13 C132 1.465(3) . ?
P2 O2 1.4950(14) . ?
P2 N23 1.6146(18) . ?
P2 N22 1.6197(18) . ?
P2 N21 1.6747(18) . ?
N21 C22 1.405(3) . ?
N21 C28 1.406(3) . ?
C22 C23 1.347(3) . ?
C23 C29 1.434(3) . ?
C24 C25 1.376(3) . ?
C24 C29 1.406(3) . ?
C25 C26 1.405(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.408(3) . ?
N22 C221 1.465(3) . ?
N22 C222 1.467(3) . ?
N23 C231 1.462(3) . ?
N23 C232 1.471(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O2 104.88(6) . . ?
O1 Mn I2 104.72(4) . . ?
O2 Mn I2 109.91(4) . . ?
O1 Mn I1 113.35(4) . . ?
O2 Mn I1 107.31(4) . . ?
I2 Mn I1 116.111(12) . . ?
O1 P1 N13 112.45(9) . . ?
O1 P1 N12 110.99(9) . . ?
N13 P1 N12 110.88(9) . . ?
O1 P1 N11 109.20(8) . . ?
N13 P1 N11 105.71(9) . . ?
N12 P1 N11 107.33(9) . . ?
P1 O1 Mn 170.53(10) . . ?
C12 N11 C18 107.18(16) . . ?
C12 N11 P1 124.04(14) . . ?
C18 N11 P1 125.80(13) . . ?
C13 C12 N11 110.33(18) . . ?
C12 C13 C19 107.69(18) . . ?
C15 C14 C19 118.57(19) . . ?
C14 C15 C16 121.17(19) . . ?
C17 C16 C15 121.46(19) . . ?
C16 C17 C18 117.34(18) . . ?
C17 C18 C19 122.27(18) . . ?
C17 C18 N11 130.16(18) . . ?
C19 C18 N11 107.55(16) . . ?
C14 C19 C18 119.18(18) . . ?
C14 C19 C13 133.57(19) . . ?
C18 C19 C13 107.25(17) . . ?
C122 N12 C121 114.45(17) . . ?
C122 N12 P1 124.08(15) . . ?
C121 N12 P1 119.96(14) . . ?
C131 N13 C132 114.36(17) . . ?
C131 N13 P1 118.84(15) . . ?
C132 N13 P1 125.05(14) . . ?
O2 P2 N23 115.06(9) . . ?
O2 P2 N22 109.93(9) . . ?
N23 P2 N22 109.79(10) . . ?
O2 P2 N21 108.34(9) . . ?
N23 P2 N21 104.92(9) . . ?
N22 P2 N21 108.52(9) . . ?
P2 O2 Mn 148.86(9) . . ?
C22 N21 C28 107.01(16) . . ?
C22 N21 P2 126.15(15) . . ?
C28 N21 P2 125.78(14) . . ?
C23 C22 N21 110.44(19) . . ?
C22 C23 C29 107.60(19) . . ?
C25 C24 C29 118.7(2) . . ?
C24 C25 C26 121.4(2) . . ?
C27 C26 C25 121.2(2) . . ?
C26 C27 C28 117.14(19) . . ?
C27 C28 N21 129.59(18) . . ?
C27 C28 C29 122.72(19) . . ?
N21 C28 C29 107.68(17) . . ?
C24 C29 C28 118.8(2) . . ?
C24 C29 C23 133.9(2) . . ?
C28 C29 C23 107.26(18) . . ?
C221 N22 C222 114.67(18) . . ?
C221 N22 P2 123.46(15) . . ?
C222 N22 P2 120.82(15) . . ?
C231 N23 C232 113.99(17) . . ?
C231 N23 P2 126.44(15) . . ?
C232 N23 P2 119.03(15) . . ?

_refine_diff_density_max         0.742
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_32043401_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999745'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-05-20 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            'C24 H36 Cl2 Mn N6 O2 P2'
_chemical_formula_weight         628.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.3500(8)
_cell_length_b                   15.7450(13)
_cell_length_c                   18.6481(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.437(2)
_cell_angle_gamma                90
_cell_volume                     2997.8(4)
_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    0.758
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.7425
_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 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25091
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.214
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6164
_reflns_number_gt                4240
_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  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0272P)²+3.4641P] 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         6164
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.68179(5) 0.24440(3) 0.37846(3) 0.00862(12) Uani 1 1 d . . . . .
Cl1 Cl 0.89456(8) 0.20425(5) 0.36720(5) 0.0185(2) Uani 1 1 d . . . . .
Cl2 Cl 0.50440(8) 0.16660(5) 0.31932(5) 0.0193(2) Uani 1 1 d . . . . .
P1 P 0.63146(8) 0.46202(5) 0.34676(5) 0.01017(19) Uani 1 1 d . . . . .
O1 O 0.6452(2) 0.36811(13) 0.34831(12) 0.0141(5) Uani 1 1 d . . . . .
N11 N 0.4804(2) 0.48794(16) 0.30467(14) 0.0100(6) Uani 1 1 d . . . . .
C12 C 0.4509(3) 0.56021(19) 0.26057(17) 0.0121(7) Uani 1 1 d . . . . .
H12 H 0.513673 0.593843 0.241642 0.015 Uiso 1 1 calc R U . . .
C13 C 0.3208(3) 0.57489(19) 0.24903(18) 0.0126(7) Uani 1 1 d . . . . .
H13 H 0.276746 0.619734 0.220942 0.015 Uiso 1 1 calc R U . . .
C14 C 0.1310(3) 0.4923(2) 0.29367(18) 0.0145(7) Uani 1 1 d . . . . .
H14 H 0.062025 0.527945 0.271155 0.017 Uiso 1 1 calc R U . . .
C15 C 0.1045(3) 0.4222(2) 0.33329(19) 0.0157(8) Uani 1 1 d . . . . .
H15 H 0.016652 0.409449 0.338205 0.019 Uiso 1 1 calc R U . . .
C16 C 0.2064(3) 0.3701(2) 0.36620(18) 0.0155(8) Uani 1 1 d . . . . .
H16 H 0.185853 0.322124 0.393154 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3356(3) 0.3855(2) 0.36104(17) 0.0133(7) Uani 1 1 d . . . . .
H17 H 0.404169 0.349610 0.383639 0.016 Uiso 1 1 calc R U . . .
C18 C 0.3603(3) 0.45638(19) 0.32104(17) 0.0100(7) Uani 1 1 d . . . . .
C19 C 0.2608(3) 0.50992(19) 0.28720(17) 0.0107(7) Uani 1 1 d . . . . .
N12 N 0.6439(3) 0.50279(16) 0.42743(14) 0.0123(6) Uani 1 1 d . . . . .
C121 C 0.7558(3) 0.4785(2) 0.48268(19) 0.0236(9) Uani 1 1 d . . . . .
H12A H 0.822077 0.523432 0.487298 0.035 Uiso 1 1 calc R U . . .
H12B H 0.793701 0.425423 0.468114 0.035 Uiso 1 1 calc R U . . .
H12C H 0.726144 0.470306 0.529497 0.035 Uiso 1 1 calc R U . . .
C122 C 0.5787(3) 0.5813(2) 0.44479(18) 0.0181(8) Uani 1 1 d . . . . .
H12D H 0.536927 0.571999 0.487642 0.027 Uiso 1 1 calc R U . . .
H12E H 0.512074 0.597416 0.403411 0.027 Uiso 1 1 calc R U . . .
H12F H 0.643591 0.626914 0.454870 0.027 Uiso 1 1 calc R U . . .
N13 N 0.7354(2) 0.50595(16) 0.30175(15) 0.0125(6) Uani 1 1 d . . . . .
C131 C 0.7908(3) 0.5907(2) 0.3178(2) 0.0188(8) Uani 1 1 d . . . . .
H13A H 0.885607 0.588907 0.318467 0.028 Uiso 1 1 calc R U . . .
H13B H 0.773006 0.609395 0.365357 0.028 Uiso 1 1 calc R U . . .
H13C H 0.750734 0.630633 0.280298 0.028 Uiso 1 1 calc R U . . .
C132 C 0.7498(3) 0.4730(2) 0.22947(18) 0.0192(8) Uani 1 1 d . . . . .
H13D H 0.703326 0.510359 0.191784 0.029 Uiso 1 1 calc R U . . .
H13E H 0.712781 0.415674 0.223413 0.029 Uiso 1 1 calc R U . . .
H13F H 0.842875 0.471098 0.225178 0.029 Uiso 1 1 calc R U . . .
P2 P 0.68299(8) 0.18395(5) 0.55436(5) 0.00960(19) Uani 1 1 d . . . . .
O2 O 0.6705(2) 0.23681(13) 0.48720(11) 0.0118(5) Uani 1 1 d . . . . .
N21 N 0.5556(2) 0.20490(16) 0.59683(14) 0.0098(6) Uani 1 1 d . . . . .
C22 C 0.5616(3) 0.2156(2) 0.67190(18) 0.0141(7) Uani 1 1 d . . . . .
H22 H 0.640272 0.220423 0.705951 0.017 Uiso 1 1 calc R U . . .
C23 C 0.4399(3) 0.21808(19) 0.68900(18) 0.0141(8) Uani 1 1 d . . . . .
H23 H 0.418639 0.225583 0.736249 0.017 Uiso 1 1 calc R U . . .
C24 C 0.2116(3) 0.2057(2) 0.6062(2) 0.0174(8) Uani 1 1 d . . . . .
H24 H 0.159539 0.212926 0.643254 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1537(3) 0.1935(2) 0.5353(2) 0.0177(8) Uani 1 1 d . . . . .
H25 H 0.060831 0.192018 0.523580 0.021 Uiso 1 1 calc R U . . .
C26 C 0.2287(3) 0.18308(19) 0.47974(19) 0.0144(8) Uani 1 1 d . . . . .
H26 H 0.185668 0.173883 0.431319 0.017 Uiso 1 1 calc R U . . .
C27 C 0.3642(3) 0.18596(19) 0.49408(18) 0.0121(7) Uani 1 1 d . . . . .
H27 H 0.415312 0.179606 0.456510 0.014 Uiso 1 1 calc R U . . .
C28 C 0.4218(3) 0.19856(18) 0.56581(18) 0.0102(7) Uani 1 1 d . . . . .
C29 C 0.3488(3) 0.20737(19) 0.62313(18) 0.0113(7) Uani 1 1 d . . . . .
N22 N 0.8158(2) 0.20746(16) 0.60964(15) 0.0120(6) Uani 1 1 d . . . . .
C221 C 0.8624(3) 0.2962(2) 0.61657(19) 0.0177(8) Uani 1 1 d . . . . .
H22A H 0.877629 0.312600 0.667953 0.027 Uiso 1 1 calc R U . . .
H22B H 0.796213 0.333613 0.589390 0.027 Uiso 1 1 calc R U . . .
H22C H 0.944351 0.301143 0.596976 0.027 Uiso 1 1 calc R U . . .
C222 C 0.8856(3) 0.1481(2) 0.6628(2) 0.0224(9) Uani 1 1 d . . . . .
H22D H 0.969900 0.133209 0.648716 0.034 Uiso 1 1 calc R U . . .
H22E H 0.832949 0.096523 0.664234 0.034 Uiso 1 1 calc R U . . .
H22F H 0.900503 0.174662 0.710928 0.034 Uiso 1 1 calc R U . . .
N23 N 0.6739(3) 0.08226(16) 0.53969(15) 0.0133(6) Uani 1 1 d . . . . .
C231 C 0.7620(3) 0.0436(2) 0.49437(19) 0.0206(8) Uani 1 1 d . . . . .
H23A H 0.831898 0.012541 0.525436 0.031 Uiso 1 1 calc R U . . .
H23B H 0.800586 0.088256 0.467960 0.031 Uiso 1 1 calc R U . . .
H23C H 0.712246 0.004296 0.459551 0.031 Uiso 1 1 calc R U . . .
C232 C 0.6167(3) 0.0211(2) 0.58505(18) 0.0162(8) Uani 1 1 d . . . . .
H23D H 0.560784 -0.018933 0.553799 0.024 Uiso 1 1 calc R U . . .
H23E H 0.564122 0.051474 0.615969 0.024 Uiso 1 1 calc R U . . .
H23F H 0.686970 -0.010165 0.615649 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 O1 2.045(2) . ?
Mn O2 2.054(2) . ?
Mn Cl2 2.3290(10) . ?
Mn Cl1 2.3334(9) . ?
P1 O1 1.485(2) . ?
P1 N12 1.621(3) . ?
P1 N13 1.624(3) . ?
P1 N11 1.680(3) . ?
N11 C12 1.408(4) . ?
N11 C18 1.418(4) . ?
C12 C13 1.348(4) . ?
C13 C19 1.444(4) . ?
C14 C15 1.380(4) . ?
C14 C19 1.396(4) . ?
C15 C16 1.397(5) . ?
C16 C17 1.378(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.399(4) . ?
N12 C121 1.469(4) . ?
N12 C122 1.470(4) . ?
N13 C131 1.464(4) . ?
N13 C132 1.474(4) . ?
P2 O2 1.492(2) . ?
P2 N22 1.620(3) . ?
P2 N23 1.624(3) . ?
P2 N21 1.679(3) . ?
N21 C22 1.401(4) . ?
N21 C28 1.413(4) . ?
C22 C23 1.349(4) . ?
C23 C29 1.431(4) . ?
C24 C25 1.373(5) . ?
C24 C29 1.404(4) . ?
C25 C26 1.402(5) . ?
C26 C27 1.385(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.413(4) . ?
N22 C222 1.464(4) . ?
N22 C221 1.476(4) . ?
N23 C232 1.470(4) . ?
N23 C231 1.473(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O2 106.80(9) . . ?
O1 Mn Cl2 105.95(7) . . ?
O2 Mn Cl2 105.60(6) . . ?
O1 Mn Cl1 111.59(7) . . ?
O2 Mn Cl1 106.28(6) . . ?
Cl2 Mn Cl1 119.82(4) . . ?
O1 P1 N12 112.54(13) . . ?
O1 P1 N13 111.37(13) . . ?
N12 P1 N13 110.63(14) . . ?
O1 P1 N11 109.26(13) . . ?
N12 P1 N11 105.29(13) . . ?
N13 P1 N11 107.44(14) . . ?
P1 O1 Mn 165.06(15) . . ?
C12 N11 C18 107.1(2) . . ?
C12 N11 P1 124.4(2) . . ?
C18 N11 P1 126.6(2) . . ?
C13 C12 N11 110.3(3) . . ?
C12 C13 C19 107.4(3) . . ?
C15 C14 C19 118.9(3) . . ?
C14 C15 C16 120.2(3) . . ?
C17 C16 C15 122.5(3) . . ?
C16 C17 C18 116.4(3) . . ?
C17 C18 C19 122.7(3) . . ?
C17 C18 N11 129.9(3) . . ?
C19 C18 N11 107.4(3) . . ?
C14 C19 C18 119.3(3) . . ?
C14 C19 C13 133.0(3) . . ?
C18 C19 C13 107.8(3) . . ?
C121 N12 C122 113.7(3) . . ?
C121 N12 P1 118.8(2) . . ?
C122 N12 P1 124.6(2) . . ?
C131 N13 C132 114.4(3) . . ?
C131 N13 P1 123.6(2) . . ?
C132 N13 P1 119.8(2) . . ?
O2 P2 N22 110.76(13) . . ?
O2 P2 N23 114.44(13) . . ?
N22 P2 N23 110.61(14) . . ?
O2 P2 N21 108.66(13) . . ?
N22 P2 N21 107.78(14) . . ?
N23 P2 N21 104.18(13) . . ?
P2 O2 Mn 148.26(13) . . ?
C22 N21 C28 107.3(3) . . ?
C22 N21 P2 125.8(2) . . ?
C28 N21 P2 125.8(2) . . ?
C23 C22 N21 110.4(3) . . ?
C22 C23 C29 107.6(3) . . ?
C25 C24 C29 119.0(3) . . ?
C24 C25 C26 121.4(3) . . ?
C27 C26 C25 121.3(3) . . ?
C26 C27 C28 116.9(3) . . ?
C27 C28 N21 130.0(3) . . ?
C27 C28 C29 123.0(3) . . ?
N21 C28 C29 107.0(3) . . ?
C24 C29 C28 118.3(3) . . ?
C24 C29 C23 134.1(3) . . ?
C28 C29 C23 107.6(3) . . ?
C222 N22 C221 115.3(3) . . ?
C222 N22 P2 123.9(2) . . ?
C221 N22 P2 120.2(2) . . ?
C232 N23 C231 113.9(3) . . ?
C232 N23 P2 124.5(2) . . ?
C231 N23 P2 118.7(2) . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_32043402_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999746'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-05-20 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            'C24 H36 Br2 Mn N6 O2 P2'
_chemical_formula_weight         717.29

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/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                   10.4594(5)
_cell_length_b                   15.7962(8)
_cell_length_c                   19.0025(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.319(2)
_cell_angle_gamma                90
_cell_volume                     3098.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    3.140
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3403
_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 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69466
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7731
_reflns_number_gt                6776
_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)+(0.0269P)²+3.1243P] 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         7731
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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 0.31296(3) 0.75582(2) 0.61501(2) 0.00732(7) Uani 1 1 d . . . . .
Br1 Br 0.08982(2) 0.79713(2) 0.62772(2) 0.01699(6) Uani 1 1 d . . . . .
Br2 Br 0.49484(2) 0.83921(2) 0.67888(2) 0.01748(6) Uani 1 1 d . . . . .
P2 P 0.31024(5) 0.81619(3) 0.44254(3) 0.00844(10) Uani 1 1 d . . . . .
O2 O 0.32386(14) 0.76373(9) 0.50858(7) 0.0115(3) Uani 1 1 d . . . . .
P1 P 0.36672(5) 0.53990(3) 0.64861(3) 0.00856(10) Uani 1 1 d . . . . .
O1 O 0.35173(14) 0.63355(9) 0.64434(8) 0.0142(3) Uani 1 1 d . . . . .
N11 N 0.51571(16) 0.51641(10) 0.69143(9) 0.0096(3) Uani 1 1 d . . . . .
C12 C 0.5450(2) 0.44471(12) 0.73545(10) 0.0118(4) Uani 1 1 d . . . . .
H12 H 0.482975 0.411038 0.753995 0.014 Uiso 1 1 calc R U . . .
C13 C 0.6743(2) 0.43098(13) 0.74735(11) 0.0132(4) Uani 1 1 d . . . . .
H13 H 0.718095 0.386841 0.775479 0.016 Uiso 1 1 calc R U . . .
C14 C 0.8625(2) 0.51349(13) 0.70333(11) 0.0139(4) Uani 1 1 d . . . . .
H14 H 0.931248 0.478808 0.726041 0.017 Uiso 1 1 calc R U . . .
C15 C 0.8875(2) 0.58277(13) 0.66341(11) 0.0146(4) Uani 1 1 d . . . . .
H15 H 0.974369 0.595513 0.658392 0.018 Uiso 1 1 calc R U . . .
C16 C 0.7869(2) 0.63452(13) 0.63021(11) 0.0146(4) Uani 1 1 d . . . . .
H16 H 0.807010 0.682081 0.603418 0.018 Uiso 1 1 calc R U . . .
C17 C 0.6586(2) 0.61803(12) 0.63549(10) 0.0118(4) Uani 1 1 d . . . . .
H17 H 0.590451 0.653225 0.612886 0.014 Uiso 1 1 calc R U . . .
C18 C 0.63391(18) 0.54766(12) 0.67535(10) 0.0088(4) Uani 1 1 d . . . . .
C19 C 0.73362(19) 0.49533(12) 0.70970(10) 0.0100(4) Uani 1 1 d . . . . .
N12 N 0.26335(16) 0.49794(10) 0.69349(9) 0.0107(3) Uani 1 1 d . . . . .
C121 C 0.2457(2) 0.53413(15) 0.76249(11) 0.0195(5) Uani 1 1 d . . . . .
H12A H 0.153007 0.537027 0.765195 0.029 Uiso 1 1 calc R U . . .
H12B H 0.282835 0.591196 0.767164 0.029 Uiso 1 1 calc R U . . .
H12C H 0.289414 0.498292 0.801150 0.029 Uiso 1 1 calc R U . . .
C122 C 0.2096(2) 0.41279(14) 0.68022(12) 0.0197(5) Uani 1 1 d . . . . .
H12D H 0.252499 0.374002 0.716864 0.030 Uiso 1 1 calc R U . . .
H12E H 0.223964 0.393400 0.633128 0.030 Uiso 1 1 calc R U . . .
H12F H 0.116444 0.413966 0.681765 0.030 Uiso 1 1 calc R U . . .
N13 N 0.35598(17) 0.49608(11) 0.57047(9) 0.0123(3) Uani 1 1 d . . . . .
C131 C 0.4233(2) 0.41839(13) 0.55546(11) 0.0180(4) Uani 1 1 d . . . . .
H13A H 0.360626 0.371992 0.546124 0.027 Uiso 1 1 calc R U . . .
H13B H 0.488846 0.404106 0.596662 0.027 Uiso 1 1 calc R U . . .
H13C H 0.465360 0.427121 0.513552 0.027 Uiso 1 1 calc R U . . .
C132 C 0.2459(2) 0.51828(15) 0.51547(12) 0.0232(5) Uani 1 1 d . . . . .
H13D H 0.275477 0.523536 0.469293 0.035 Uiso 1 1 calc R U . . .
H13E H 0.208906 0.572257 0.527740 0.035 Uiso 1 1 calc R U . . .
H13F H 0.179839 0.473886 0.512641 0.035 Uiso 1 1 calc R U . . .
N21 N 0.43501(16) 0.79467(10) 0.40009(8) 0.0096(3) Uani 1 1 d . . . . .
C22 C 0.4276(2) 0.78337(13) 0.32606(10) 0.0136(4) Uani 1 1 d . . . . .
H22 H 0.349336 0.778363 0.293143 0.016 Uiso 1 1 calc R U . . .
C23 C 0.5473(2) 0.78066(13) 0.30847(11) 0.0150(4) Uani 1 1 d . . . . .
H23 H 0.567620 0.772917 0.261944 0.018 Uiso 1 1 calc R U . . .
C24 C 0.7743(2) 0.79377(13) 0.38850(12) 0.0157(4) Uani 1 1 d . . . . .
H24 H 0.824776 0.786420 0.351640 0.019 Uiso 1 1 calc R U . . .
C25 C 0.8335(2) 0.80671(13) 0.45807(12) 0.0164(4) Uani 1 1 d . . . . .
H25 H 0.925328 0.808475 0.468958 0.020 Uiso 1 1 calc R U . . .
C26 C 0.7596(2) 0.81727(13) 0.51290(11) 0.0145(4) Uani 1 1 d . . . . .
H26 H 0.802648 0.826622 0.560238 0.017 Uiso 1 1 calc R U . . .
C27 C 0.6254(2) 0.81439(12) 0.49960(10) 0.0118(4) Uani 1 1 d . . . . .
H27 H 0.575498 0.821093 0.536795 0.014 Uiso 1 1 calc R U . . .
C28 C 0.56696(19) 0.80120(12) 0.42911(10) 0.0099(4) Uani 1 1 d . . . . .
C29 C 0.6387(2) 0.79165(12) 0.37307(11) 0.0122(4) Uani 1 1 d . . . . .
N22 N 0.31920(17) 0.91755(10) 0.45644(9) 0.0127(3) Uani 1 1 d . . . . .
C221 C 0.3801(2) 0.97849(13) 0.41374(11) 0.0154(4) Uani 1 1 d . . . . .
H22A H 0.312826 1.011299 0.383679 0.023 Uiso 1 1 calc R U . . .
H22B H 0.432184 0.947958 0.383496 0.023 Uiso 1 1 calc R U . . .
H22C H 0.436070 1.016848 0.445557 0.023 Uiso 1 1 calc R U . . .
C222 C 0.2331(2) 0.95644(14) 0.50122(13) 0.0232(5) Uani 1 1 d . . . . .
H22D H 0.283122 0.995088 0.535491 0.035 Uiso 1 1 calc R U . . .
H22E H 0.194203 0.912094 0.527005 0.035 Uiso 1 1 calc R U . . .
H22F H 0.164447 0.988062 0.471029 0.035 Uiso 1 1 calc R U . . .
N23 N 0.17706(17) 0.79224(11) 0.38963(9) 0.0122(3) Uani 1 1 d . . . . .
C231 C 0.1096(2) 0.85063(15) 0.33644(12) 0.0207(5) Uani 1 1 d . . . . .
H23A H 0.101398 0.824808 0.289031 0.031 Uiso 1 1 calc R U . . .
H23B H 0.158983 0.903421 0.337102 0.031 Uiso 1 1 calc R U . . .
H23C H 0.023162 0.862783 0.347557 0.031 Uiso 1 1 calc R U . . .
C232 C 0.1301(2) 0.70468(13) 0.38393(12) 0.0186(5) Uani 1 1 d . . . . .
H23D H 0.043436 0.702095 0.397216 0.028 Uiso 1 1 calc R U . . .
H23E H 0.189329 0.668513 0.416038 0.028 Uiso 1 1 calc R U . . .
H23F H 0.126003 0.684908 0.334739 0.028 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 O1 2.0328(14) . ?
Mn O2 2.0479(14) . ?
Mn Br2 2.4656(4) . ?
Mn Br1 2.4727(4) . ?
P2 O2 1.4912(14) . ?
P2 N22 1.6230(17) . ?
P2 N23 1.6251(17) . ?
P2 N21 1.6764(17) . ?
P1 O1 1.4884(14) . ?
P1 N12 1.6230(17) . ?
P1 N13 1.6257(17) . ?
P1 N11 1.6786(17) . ?
N11 C18 1.410(2) . ?
N11 C12 1.412(2) . ?
C12 C13 1.352(3) . ?
C13 C19 1.440(3) . ?
C14 C15 1.381(3) . ?
C14 C19 1.403(3) . ?
C15 C16 1.400(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.406(3) . ?
N12 C122 1.464(3) . ?
N12 C121 1.469(3) . ?
N13 C131 1.466(3) . ?
N13 C132 1.466(3) . ?
N21 C28 1.405(3) . ?
N21 C22 1.408(2) . ?
C22 C23 1.347(3) . ?
C23 C29 1.439(3) . ?
C24 C25 1.381(3) . ?
C24 C29 1.402(3) . ?
C25 C26 1.404(3) . ?
C26 C27 1.386(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.406(3) . ?
N22 C221 1.469(3) . ?
N22 C222 1.470(3) . ?
N23 C231 1.463(3) . ?
N23 C232 1.466(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O2 106.75(6) . . ?
O1 Mn Br2 105.60(4) . . ?
O2 Mn Br2 106.96(4) . . ?
O1 Mn Br1 111.94(4) . . ?
O2 Mn Br1 106.54(4) . . ?
Br2 Mn Br1 118.433(13) . . ?
O2 P2 N22 114.59(9) . . ?
O2 P2 N23 110.29(9) . . ?
N22 P2 N23 110.57(9) . . ?
O2 P2 N21 108.45(8) . . ?
N22 P2 N21 104.44(9) . . ?
N23 P2 N21 108.12(9) . . ?
P2 O2 Mn 148.43(9) . . ?
O1 P1 N12 111.17(9) . . ?
O1 P1 N13 112.47(9) . . ?
N12 P1 N13 110.65(9) . . ?
O1 P1 N11 109.12(9) . . ?
N12 P1 N11 107.47(9) . . ?
N13 P1 N11 105.67(9) . . ?
P1 O1 Mn 166.86(10) . . ?
C18 N11 C12 107.18(16) . . ?
C18 N11 P1 126.54(13) . . ?
C12 N11 P1 124.06(14) . . ?
C13 C12 N11 110.07(18) . . ?
C12 C13 C19 107.66(17) . . ?
C15 C14 C19 118.67(19) . . ?
C14 C15 C16 121.01(19) . . ?
C17 C16 C15 121.58(19) . . ?
C16 C17 C18 117.14(18) . . ?
C17 C18 C19 122.20(18) . . ?
C17 C18 N11 130.07(18) . . ?
C19 C18 N11 107.70(16) . . ?
C14 C19 C18 119.40(18) . . ?
C14 C19 C13 133.22(18) . . ?
C18 C19 C13 107.38(17) . . ?
C122 N12 C121 114.27(17) . . ?
C122 N12 P1 123.68(14) . . ?
C121 N12 P1 120.06(14) . . ?
C131 N13 C132 114.07(17) . . ?
C131 N13 P1 124.75(14) . . ?
C132 N13 P1 118.64(14) . . ?
C28 N21 C22 107.04(16) . . ?
C28 N21 P2 126.02(13) . . ?
C22 N21 P2 125.85(14) . . ?
C23 C22 N21 110.44(18) . . ?
C22 C23 C29 107.43(18) . . ?
C25 C24 C29 119.0(2) . . ?
C24 C25 C26 120.9(2) . . ?
C27 C26 C25 121.6(2) . . ?
C26 C27 C28 116.95(19) . . ?
C27 C28 N21 129.63(18) . . ?
C27 C28 C29 122.59(19) . . ?
N21 C28 C29 107.77(17) . . ?
C24 C29 C28 119.00(19) . . ?
C24 C29 C23 133.71(19) . . ?
C28 C29 C23 107.29(18) . . ?
C221 N22 C222 114.04(16) . . ?
C221 N22 P2 125.11(14) . . ?
C222 N22 P2 118.80(14) . . ?
C231 N23 C232 115.18(17) . . ?
C231 N23 P2 123.38(14) . . ?
C232 N23 P2 120.59(14) . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.092

