# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_MnBrNaphtaphosforamide
_database_code_depnum_ccdc_archive 'CCDC 2042163'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-02-23 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 H38 Br2 Mn N4 O2 P2'
_chemical_formula_sum            'C28 H38 Br2 Mn N4 O2 P2'
_chemical_formula_weight         739.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   11.3369(4)
_cell_length_b                   16.9218(5)
_cell_length_c                   17.2939(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.1810(10)
_cell_angle_gamma                90
_cell_volume                     3291.65(19)
_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9651
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1500
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    2.956
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4625
_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            77021
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         28.298
_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             8169
_reflns_number_gt                7498
_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 2014/1 (Farrugia, 2012)'
_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)+(0.0238P)²+2.0720P] 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         8169
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.71509(2) 0.71329(2) 0.19824(2) 0.01488(5) Uani 1 1 d . . . . .
Br1 Br 0.74165(2) 0.59933(2) 0.11236(2) 0.02685(4) Uani 1 1 d . . . . .
Br2 Br 0.61466(2) 0.83448(2) 0.14237(2) 0.03035(5) Uani 1 1 d . . . . .
P1 P 0.59927(3) 0.70131(2) 0.36455(2) 0.01568(7) Uani 1 1 d . . . . .
O1 O 0.61364(9) 0.67936(6) 0.28207(6) 0.0193(2) Uani 1 1 d . . . . .
N11 N 0.59819(11) 0.79503(7) 0.38805(7) 0.0197(2) Uani 1 1 d . . . . .
N12 N 0.71146(11) 0.66340(7) 0.42241(7) 0.0195(2) Uani 1 1 d . . . . .
C11 C 0.45999(12) 0.66320(8) 0.38650(8) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.40092(12) 0.60899(8) 0.33650(8) 0.0167(3) Uani 1 1 d . . . . .
H12 H 0.430998 0.596455 0.289120 0.020 Uiso 1 1 calc R U . . .
C13 C 0.23485(14) 0.51462(9) 0.30450(9) 0.0228(3) Uani 1 1 d . . . . .
H13 H 0.263815 0.500874 0.257061 0.027 Uiso 1 1 calc R U . . .
C14 C 0.13405(15) 0.47933(10) 0.32440(10) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.093708 0.441044 0.290667 0.034 Uiso 1 1 calc R U . . .
C15 C 0.08971(14) 0.49934(10) 0.39447(10) 0.0273(3) Uani 1 1 d . . . . .
H15 H 0.019602 0.474551 0.407444 0.033 Uiso 1 1 calc R U . . .
C16 C 0.14658(13) 0.55395(9) 0.44379(9) 0.0231(3) Uani 1 1 d . . . . .
H16 H 0.115990 0.566879 0.490898 0.028 Uiso 1 1 calc R U . . .
C17 C 0.31190(13) 0.64939(9) 0.47486(8) 0.0195(3) Uani 1 1 d . . . . .
H17 H 0.280993 0.664308 0.521324 0.023 Uiso 1 1 calc R U . . .
C18 C 0.41407(13) 0.68375(9) 0.45670(8) 0.0199(3) Uani 1 1 d . . . . .
H18 H 0.454513 0.721458 0.491068 0.024 Uiso 1 1 calc R U . . .
C19 C 0.29591(12) 0.57156(8) 0.35456(8) 0.0171(3) Uani 1 1 d . . . . .
C110 C 0.25133(12) 0.59159(8) 0.42505(8) 0.0178(3) Uani 1 1 d . . . . .
C111 C 0.70717(15) 0.84218(10) 0.39058(11) 0.0292(4) Uani 1 1 d . . . . .
H11A H 0.714003 0.863237 0.338540 0.044 Uiso 1 1 calc R U . . .
H11B H 0.776192 0.808797 0.407587 0.044 Uiso 1 1 calc R U . . .
H11C H 0.704124 0.886018 0.427313 0.044 Uiso 1 1 calc R U . . .
C112 C 0.49198(15) 0.84286(10) 0.36596(11) 0.0299(4) Uani 1 1 d . . . . .
H11D H 0.484335 0.882271 0.406554 0.045 Uiso 1 1 calc R U . . .
H11E H 0.421657 0.808671 0.360005 0.045 Uiso 1 1 calc R U . . .
H11F H 0.498728 0.869715 0.316494 0.045 Uiso 1 1 calc R U . . .
C113 C 0.75945(15) 0.58709(10) 0.40142(10) 0.0279(3) Uani 1 1 d . . . . .
H11G H 0.842631 0.582746 0.424543 0.042 Uiso 1 1 calc R U . . .
H11H H 0.754726 0.583140 0.344578 0.042 Uiso 1 1 calc R U . . .
H11I H 0.713098 0.544314 0.421085 0.042 Uiso 1 1 calc R U . . .
C114 C 0.72179(15) 0.67582(11) 0.50697(9) 0.0288(3) Uani 1 1 d . . . . .
H11J H 0.677564 0.634468 0.530672 0.043 Uiso 1 1 calc R U . . .
H11K H 0.688999 0.727669 0.517781 0.043 Uiso 1 1 calc R U . . .
H11L H 0.805710 0.673606 0.528925 0.043 Uiso 1 1 calc R U . . .
P2 P 0.98383(3) 0.79570(2) 0.27110(2) 0.01599(7) Uani 1 1 d . . . . .
O2 O 0.87245(9) 0.74692(6) 0.25959(6) 0.0208(2) Uani 1 1 d . . . . .
N21 N 0.97790(11) 0.88742(7) 0.24007(7) 0.0188(2) Uani 1 1 d . . . . .
N22 N 1.02653(11) 0.80367(7) 0.36490(7) 0.0198(2) Uani 1 1 d . . . . .
C21 C 1.09459(12) 0.74916(8) 0.22053(8) 0.0179(3) Uani 1 1 d . . . . .
C22 C 1.06804(13) 0.67868(8) 0.18236(9) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.990709 0.656717 0.181151 0.023 Uiso 1 1 calc R U . . .
C23 C 1.12808(15) 0.56682(9) 0.10338(9) 0.0241(3) Uani 1 1 d . . . . .
H23 H 1.050215 0.545278 0.099947 0.029 Uiso 1 1 calc R U . . .
C24 C 1.21398(16) 0.52864(10) 0.06837(10) 0.0282(3) Uani 1 1 d . . . . .
H24 H 1.195134 0.481065 0.040366 0.034 Uiso 1 1 calc R U . . .
C25 C 1.33019(16) 0.55965(10) 0.07374(10) 0.0293(4) Uani 1 1 d . . . . .
H25 H 1.389347 0.532228 0.050004 0.035 Uiso 1 1 calc R U . . .
C26 C 1.35880(14) 0.62887(10) 0.11276(9) 0.0256(3) Uani 1 1 d . . . . .
H26 H 1.437322 0.649218 0.115581 0.031 Uiso 1 1 calc R U . . .
C27 C 1.29674(13) 0.74320(9) 0.18852(9) 0.0213(3) Uani 1 1 d . . . . .
H27 H 1.374228 0.765242 0.191344 0.026 Uiso 1 1 calc R U . . .
C28 C 1.21074(13) 0.78192(9) 0.22247(9) 0.0204(3) Uani 1 1 d . . . . .
H28 H 1.228558 0.831173 0.247609 0.025 Uiso 1 1 calc R U . . .
C29 C 1.15496(13) 0.63857(8) 0.14485(8) 0.0192(3) Uani 1 1 d . . . . .
C210 C 1.27155(13) 0.67036(9) 0.14906(9) 0.0197(3) Uani 1 1 d . . . . .
C211 C 0.96851(15) 0.90220(9) 0.15585(9) 0.0238(3) Uani 1 1 d . . . . .
H21A H 0.884500 0.905782 0.134354 0.036 Uiso 1 1 calc R U . . .
H21B H 1.006097 0.858739 0.130550 0.036 Uiso 1 1 calc R U . . .
H21C H 1.008655 0.951928 0.146438 0.036 Uiso 1 1 calc R U . . .
C212 C 0.91512(15) 0.94766(9) 0.28075(10) 0.0246(3) Uani 1 1 d . . . . .
H21D H 0.951842 0.999412 0.274978 0.037 Uiso 1 1 calc R U . . .
H21E H 0.920260 0.934197 0.336181 0.037 Uiso 1 1 calc R U . . .
H21F H 0.831462 0.949504 0.258170 0.037 Uiso 1 1 calc R U . . .
C213 C 1.13200(15) 0.84940(11) 0.39467(10) 0.0297(4) Uani 1 1 d . . . . .
H21G H 1.121352 0.871729 0.445627 0.044 Uiso 1 1 calc R U . . .
H21H H 1.143412 0.892287 0.358256 0.044 Uiso 1 1 calc R U . . .
H21I H 1.201891 0.814825 0.400083 0.044 Uiso 1 1 calc R U . . .
C214 C 1.00066(15) 0.74064(11) 0.41824(11) 0.0306(4) Uani 1 1 d . . . . .
H21J H 1.068172 0.704115 0.426173 0.046 Uiso 1 1 calc R U . . .
H21K H 0.929388 0.711913 0.395902 0.046 Uiso 1 1 calc R U . . .
H21L H 0.987101 0.763693 0.468360 0.046 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 O2 2.0393(10) . ?
Mn O1 2.0423(10) . ?
Mn Br1 2.4753(3) . ?
Mn Br2 2.4820(3) . ?
P1 O1 1.5024(10) . ?
P1 N11 1.6375(13) . ?
P1 N12 1.6468(13) . ?
P1 C11 1.7898(14) . ?
N11 C112 1.462(2) . ?
N11 C111 1.4668(19) . ?
N12 C113 1.465(2) . ?
N12 C114 1.468(2) . ?
C11 C12 1.376(2) . ?
C11 C18 1.423(2) . ?
C12 C19 1.417(2) . ?
C13 C14 1.371(2) . ?
C13 C19 1.417(2) . ?
C14 C15 1.410(2) . ?
C15 C16 1.364(2) . ?
C16 C110 1.420(2) . ?
C17 C18 1.367(2) . ?
C17 C110 1.422(2) . ?
C19 C110 1.418(2) . ?
P2 O2 1.5009(10) . ?
P2 N22 1.6395(13) . ?
P2 N21 1.6408(13) . ?
P2 C21 1.7990(15) . ?
N21 C211 1.4685(19) . ?
N21 C212 1.4717(18) . ?
N22 C213 1.4628(19) . ?
N22 C214 1.464(2) . ?
C21 C22 1.378(2) . ?
C21 C28 1.425(2) . ?
C22 C29 1.419(2) . ?
C23 C24 1.371(2) . ?
C23 C29 1.424(2) . ?
C24 C25 1.410(3) . ?
C25 C26 1.370(2) . ?
C26 C210 1.421(2) . ?
C27 C28 1.367(2) . ?
C27 C210 1.421(2) . ?
C29 C210 1.420(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O1 104.05(4) . . ?
O2 Mn Br1 111.43(3) . . ?
O1 Mn Br1 109.18(3) . . ?
O2 Mn Br2 107.51(3) . . ?
O1 Mn Br2 103.71(3) . . ?
Br1 Mn Br2 119.633(10) . . ?
O1 P1 N11 118.69(6) . . ?
O1 P1 N12 108.26(6) . . ?
N11 P1 N12 104.81(7) . . ?
O1 P1 C11 108.40(6) . . ?
N11 P1 C11 105.20(7) . . ?
N12 P1 C11 111.45(7) . . ?
P1 O1 Mn 137.91(6) . . ?
C112 N11 C111 111.71(13) . . ?
C112 N11 P1 120.19(11) . . ?
C111 N11 P1 120.12(10) . . ?
C113 N12 C114 112.79(13) . . ?
C113 N12 P1 118.39(11) . . ?
C114 N12 P1 120.60(11) . . ?
C12 C11 C18 119.88(13) . . ?
C12 C11 P1 118.68(11) . . ?
C18 C11 P1 121.30(11) . . ?
C11 C12 C19 121.04(13) . . ?
C14 C13 C19 120.13(15) . . ?
C13 C14 C15 120.60(15) . . ?
C16 C15 C14 120.58(15) . . ?
C15 C16 C110 120.31(15) . . ?
C18 C17 C110 120.81(13) . . ?
C17 C18 C11 120.20(14) . . ?
C13 C19 C12 121.94(13) . . ?
C13 C19 C110 119.24(13) . . ?
C12 C19 C110 118.82(13) . . ?
C19 C110 C16 119.14(14) . . ?
C19 C110 C17 119.23(13) . . ?
C16 C110 C17 121.63(14) . . ?
O2 P2 N22 108.42(6) . . ?
O2 P2 N21 118.53(6) . . ?
N22 P2 N21 103.93(6) . . ?
O2 P2 C21 108.76(6) . . ?
N22 P2 C21 112.29(7) . . ?
N21 P2 C21 104.93(7) . . ?
P2 O2 Mn 152.77(7) . . ?
C211 N21 C212 112.13(12) . . ?
C211 N21 P2 118.71(10) . . ?
C212 N21 P2 120.09(10) . . ?
C213 N22 C214 112.52(13) . . ?
C213 N22 P2 121.27(11) . . ?
C214 N22 P2 120.40(11) . . ?
C22 C21 C28 119.59(13) . . ?
C22 C21 P2 119.20(11) . . ?
C28 C21 P2 121.15(11) . . ?
C21 C22 C29 120.69(13) . . ?
C24 C23 C29 120.34(15) . . ?
C23 C24 C25 120.32(15) . . ?
C26 C25 C24 120.81(15) . . ?
C25 C26 C210 120.31(15) . . ?
C28 C27 C210 120.73(14) . . ?
C27 C28 C21 120.67(14) . . ?
C22 C29 C210 119.38(13) . . ?
C22 C29 C23 121.41(14) . . ?
C210 C29 C23 119.21(14) . . ?
C29 C210 C27 118.89(13) . . ?
C29 C210 C26 119.00(14) . . ?
C27 C210 C26 122.10(14) . . ?

_refine_diff_density_max         0.809
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_Naphtaphosforamide
_database_code_depnum_ccdc_archive 'CCDC 2042164'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-02-23 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 H38 I2 Mn N4 O2 P2'
_chemical_formula_sum            'C28 H38 I2 Mn N4 O2 P2'
_chemical_formula_weight         833.30

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'
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'

_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                   11.4408(3)
_cell_length_b                   17.2155(4)
_cell_length_c                   17.7567(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.6840(10)
_cell_angle_gamma                90
_cell_volume                     3447.51(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9733
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             1644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.175
_exptl_absorpt_coefficient_mu    2.296
_shelx_estimated_absorpt_T_min   0.641
_shelx_estimated_absorpt_T_max   0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6319
_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            73511
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         28.288
_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             8554
_reflns_number_gt                7967
_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, 2012)'
_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)+(0.0125P)²+2.2149P] 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         8554
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0392
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.004
_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 0.72279(2) 0.71251(2) 0.20193(2) 0.01569(5) Uani 1 1 d . . . . .
I1 I 0.73699(2) 0.58736(2) 0.11404(2) 0.02401(3) Uani 1 1 d . . . . .
I2 I 0.61435(2) 0.83988(2) 0.13572(2) 0.02498(3) Uani 1 1 d . . . . .
P1 P 0.61727(3) 0.70469(2) 0.36556(2) 0.01671(8) Uani 1 1 d . . . . .
O1 O 0.62970(10) 0.68268(7) 0.28531(6) 0.0211(2) Uani 1 1 d . . . . .
N11 N 0.61689(12) 0.79703(8) 0.38749(8) 0.0204(3) Uani 1 1 d . . . . .
N12 N 0.73009(12) 0.66763(8) 0.42455(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.47917(13) 0.66731(9) 0.38446(8) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.41867(14) 0.61459(9) 0.33414(8) 0.0181(3) Uani 1 1 d . . . . .
H12 H 0.447253 0.602635 0.288260 0.022 Uiso 1 1 calc R U . . .
C13 C 0.25150(15) 0.52273(10) 0.29889(10) 0.0266(3) Uani 1 1 d . . . . .
H13 H 0.278811 0.509700 0.252845 0.032 Uiso 1 1 calc R U . . .
C14 C 0.15139(17) 0.48827(11) 0.31620(12) 0.0338(4) Uani 1 1 d . . . . .
H14 H 0.109430 0.451530 0.281934 0.041 Uiso 1 1 calc R U . . .
C15 C 0.11018(17) 0.50689(11) 0.38441(12) 0.0347(4) Uani 1 1 d . . . . .
H15 H 0.040712 0.482446 0.395708 0.042 Uiso 1 1 calc R U . . .
C16 C 0.16854(15) 0.55937(10) 0.43427(11) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.139664 0.571202 0.480068 0.033 Uiso 1 1 calc R U . . .
C17 C 0.33463(14) 0.65275(10) 0.46833(9) 0.0222(3) Uani 1 1 d . . . . .
H17 H 0.305555 0.666824 0.513503 0.027 Uiso 1 1 calc R U . . .
C18 C 0.43552(14) 0.68684(10) 0.45259(9) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.476702 0.723647 0.487135 0.025 Uiso 1 1 calc R U . . .
C19 C 0.31438(14) 0.57780(9) 0.34961(9) 0.0191(3) Uani 1 1 d . . . . .
C110 C 0.27238(14) 0.59662(9) 0.41834(9) 0.0209(3) Uani 1 1 d . . . . .
C111 C 0.72606(16) 0.84288(10) 0.39112(11) 0.0299(4) Uani 1 1 d . . . . .
H11A H 0.730768 0.863634 0.340322 0.045 Uiso 1 1 calc R U . . .
H11B H 0.794957 0.809665 0.408293 0.045 Uiso 1 1 calc R U . . .
H11C H 0.725259 0.885917 0.427153 0.045 Uiso 1 1 calc R U . . .
C112 C 0.51092(16) 0.84414(10) 0.36272(11) 0.0294(4) Uani 1 1 d . . . . .
H11D H 0.503839 0.883447 0.401614 0.044 Uiso 1 1 calc R U . . .
H11E H 0.440630 0.810678 0.355604 0.044 Uiso 1 1 calc R U . . .
H11F H 0.517345 0.869842 0.314336 0.044 Uiso 1 1 calc R U . . .
C113 C 0.77610(17) 0.59160(10) 0.40587(11) 0.0310(4) Uani 1 1 d . . . . .
H11G H 0.859049 0.586631 0.430588 0.046 Uiso 1 1 calc R U . . .
H11H H 0.770948 0.587143 0.350390 0.046 Uiso 1 1 calc R U . . .
H11I H 0.728991 0.550309 0.424183 0.046 Uiso 1 1 calc R U . . .
C114 C 0.74194(16) 0.68105(12) 0.50696(10) 0.0312(4) Uani 1 1 d . . . . .
H11J H 0.697806 0.641074 0.529704 0.047 Uiso 1 1 calc R U . . .
H11K H 0.710092 0.732395 0.516111 0.047 Uiso 1 1 calc R U . . .
H11L H 0.825863 0.678665 0.530190 0.047 Uiso 1 1 calc R U . . .
P2 P 0.99408(3) 0.79525(2) 0.26785(2) 0.01674(8) Uani 1 1 d . . . . .
O2 O 0.88374(9) 0.74641(6) 0.25795(6) 0.0208(2) Uani 1 1 d . . . . .
N21 N 0.98484(12) 0.88462(8) 0.23576(7) 0.0204(3) Uani 1 1 d . . . . .
N22 N 1.04269(12) 0.80503(8) 0.35978(7) 0.0204(3) Uani 1 1 d . . . . .
C21 C 1.10068(13) 0.74887(9) 0.21903(9) 0.0189(3) Uani 1 1 d . . . . .
C22 C 1.07191(14) 0.67992(9) 0.18142(9) 0.0207(3) Uani 1 1 d . . . . .
H22 H 0.994862 0.658699 0.179722 0.025 Uiso 1 1 calc R U . . .
C23 C 1.12574(16) 0.56975(10) 0.10456(10) 0.0265(3) Uani 1 1 d . . . . .
H23 H 1.047839 0.549232 0.100429 0.032 Uiso 1 1 calc R U . . .
C24 C 1.20912(17) 0.53139(10) 0.07134(10) 0.0299(4) Uani 1 1 d . . . . .
H24 H 1.188550 0.484528 0.044063 0.036 Uiso 1 1 calc R U . . .
C25 C 1.32508(17) 0.56113(11) 0.07746(10) 0.0305(4) Uani 1 1 d . . . . .
H25 H 1.382271 0.533730 0.054726 0.037 Uiso 1 1 calc R U . . .
C26 C 1.35641(15) 0.62903(11) 0.11576(9) 0.0265(4) Uani 1 1 d . . . . .
H26 H 1.434965 0.648326 0.119483 0.032 Uiso 1 1 calc R U . . .
C27 C 1.29950(14) 0.74226(10) 0.18875(9) 0.0230(3) Uani 1 1 d . . . . .
H27 H 1.376808 0.763526 0.191977 0.028 Uiso 1 1 calc R U . . .
C28 C 1.21645(14) 0.78082(10) 0.22145(9) 0.0220(3) Uani 1 1 d . . . . .
H28 H 1.235860 0.829274 0.245994 0.026 Uiso 1 1 calc R U . . .
C29 C 1.15563(14) 0.63997(9) 0.14508(9) 0.0207(3) Uani 1 1 d . . . . .
C210 C 1.27164(14) 0.67077(9) 0.15000(9) 0.0214(3) Uani 1 1 d . . . . .
C211 C 0.97563(15) 0.89928(10) 0.15345(9) 0.0242(3) Uani 1 1 d . . . . .
H21A H 0.891877 0.903081 0.130125 0.036 Uiso 1 1 calc R U . . .
H21B H 1.012824 0.856477 0.129809 0.036 Uiso 1 1 calc R U . . .
H21C H 1.016032 0.948050 0.145528 0.036 Uiso 1 1 calc R U . . .
C212 C 0.92497(16) 0.94438(9) 0.27441(10) 0.0253(3) Uani 1 1 d . . . . .
H21D H 0.963185 0.994746 0.270026 0.038 Uiso 1 1 calc R U . . .
H21E H 0.930355 0.930811 0.328479 0.038 Uiso 1 1 calc R U . . .
H21F H 0.841407 0.947475 0.250501 0.038 Uiso 1 1 calc R U . . .
C213 C 1.14776(16) 0.85152(12) 0.38814(10) 0.0318(4) Uani 1 1 d . . . . .
H21G H 1.139980 0.874132 0.437705 0.048 Uiso 1 1 calc R U . . .
H21H H 1.155399 0.893228 0.351718 0.048 Uiso 1 1 calc R U . . .
H21I H 1.218359 0.818385 0.394014 0.048 Uiso 1 1 calc R U . . .
C214 C 1.02074(16) 0.74436(11) 0.41335(10) 0.0304(4) Uani 1 1 d . . . . .
H21J H 1.088035 0.708365 0.421688 0.046 Uiso 1 1 calc R U . . .
H21K H 0.948429 0.715941 0.392179 0.046 Uiso 1 1 calc R U . . .
H21L H 1.011033 0.768125 0.462067 0.046 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 O2 2.0259(11) . ?
Mn O1 2.0299(11) . ?
Mn I1 2.6814(2) . ?
Mn I2 2.6905(2) . ?
P1 O1 1.5042(11) . ?
P1 N11 1.6368(13) . ?
P1 N12 1.6478(14) . ?
P1 C11 1.7894(15) . ?
N11 C112 1.463(2) . ?
N11 C111 1.470(2) . ?
N12 C114 1.465(2) . ?
N12 C113 1.469(2) . ?
C11 C12 1.376(2) . ?
C11 C18 1.425(2) . ?
C12 C19 1.418(2) . ?
C13 C14 1.370(3) . ?
C13 C19 1.418(2) . ?
C14 C15 1.409(3) . ?
C15 C16 1.359(3) . ?
C16 C110 1.420(2) . ?
C17 C18 1.365(2) . ?
C17 C110 1.420(2) . ?
C19 C110 1.422(2) . ?
P2 O2 1.5023(11) . ?
P2 N21 1.6379(14) . ?
P2 N22 1.6422(13) . ?
P2 C21 1.7977(16) . ?
N21 C212 1.469(2) . ?
N21 C211 1.469(2) . ?
N22 C213 1.461(2) . ?
N22 C214 1.463(2) . ?
C21 C22 1.375(2) . ?
C21 C28 1.428(2) . ?
C22 C29 1.419(2) . ?
C23 C24 1.372(2) . ?
C23 C29 1.419(2) . ?
C24 C25 1.409(3) . ?
C25 C26 1.369(3) . ?
C26 C210 1.423(2) . ?
C27 C28 1.366(2) . ?
C27 C210 1.420(2) . ?
C29 C210 1.418(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O1 105.06(5) . . ?
O2 Mn I1 112.22(3) . . ?
O1 Mn I1 108.17(3) . . ?
O2 Mn I2 107.10(3) . . ?
O1 Mn I2 105.36(3) . . ?
I1 Mn I2 117.981(9) . . ?
O1 P1 N11 118.33(7) . . ?
O1 P1 N12 108.41(7) . . ?
N11 P1 N12 104.95(7) . . ?
O1 P1 C11 108.31(7) . . ?
N11 P1 C11 105.48(7) . . ?
N12 P1 C11 111.31(7) . . ?
P1 O1 Mn 140.53(7) . . ?
C112 N11 C111 111.74(14) . . ?
C112 N11 P1 120.13(11) . . ?
C111 N11 P1 119.71(11) . . ?
C114 N12 C113 112.92(14) . . ?
C114 N12 P1 120.32(11) . . ?
C113 N12 P1 118.26(12) . . ?
C12 C11 C18 119.83(14) . . ?
C12 C11 P1 118.62(11) . . ?
C18 C11 P1 121.40(12) . . ?
C11 C12 C19 121.10(14) . . ?
C14 C13 C19 120.08(16) . . ?
C13 C14 C15 120.52(17) . . ?
C16 C15 C14 120.83(17) . . ?
C15 C16 C110 120.43(17) . . ?
C18 C17 C110 121.13(15) . . ?
C17 C18 C11 120.11(14) . . ?
C13 C19 C12 121.96(15) . . ?
C13 C19 C110 119.26(15) . . ?
C12 C19 C110 118.78(14) . . ?
C16 C110 C17 122.09(15) . . ?
C16 C110 C19 118.88(15) . . ?
C17 C110 C19 119.02(14) . . ?
O2 P2 N21 118.76(7) . . ?
O2 P2 N22 108.13(7) . . ?
N21 P2 N22 103.93(7) . . ?
O2 P2 C21 108.66(7) . . ?
N21 P2 C21 105.00(7) . . ?
N22 P2 C21 112.40(7) . . ?
P2 O2 Mn 153.53(8) . . ?
C212 N21 C211 112.54(13) . . ?
C212 N21 P2 120.23(11) . . ?
C211 N21 P2 119.80(11) . . ?
C213 N22 C214 112.85(14) . . ?
C213 N22 P2 121.34(11) . . ?
C214 N22 P2 120.44(12) . . ?
C22 C21 C28 119.49(14) . . ?
C22 C21 P2 119.43(12) . . ?
C28 C21 P2 121.03(12) . . ?
C21 C22 C29 120.97(15) . . ?
C24 C23 C29 120.15(17) . . ?
C23 C24 C25 120.36(17) . . ?
C26 C25 C24 120.85(16) . . ?
C25 C26 C210 120.20(17) . . ?
C28 C27 C210 120.78(15) . . ?
C27 C28 C21 120.53(15) . . ?
C210 C29 C23 119.54(15) . . ?
C210 C29 C22 119.14(14) . . ?
C23 C29 C22 121.32(15) . . ?
C29 C210 C27 119.04(14) . . ?
C29 C210 C26 118.87(15) . . ?
C27 C210 C26 122.09(15) . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_MnClNaphtaphosforamide
_database_code_depnum_ccdc_archive 'CCDC 2042165'
loop_
_audit_author_name
_audit_author_address
'Jesus Castro'
;Univ of Vigo
Spain
;
_audit_update_record             
;
2020-11-03 deposited with the CCDC.	2021-02-23 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 H38 Cl2 Mn N4 O2 P2'
_chemical_formula_sum            'C28 H38 Cl2 Mn N4 O2 P2'
_chemical_formula_weight         650.40

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                   10.9664(3)
_cell_length_b                   18.1731(6)
_cell_length_c                   16.0050(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.3520(10)
_cell_angle_gamma                90
_cell_volume                     3189.63(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.30

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6905
_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            86852
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         28.311
_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             7927
_reflns_number_gt                7002
_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 APEX2'
_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  ?
_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)+(0.0288P)²+2.6106P] 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         7927
_refine_ls_number_parameters     382
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.25757(2) 0.29850(2) 0.41449(2) 0.01662(6) Uani 1 1 d . . . . .
Cl1 Cl 0.32179(4) 0.37293(2) 0.52496(3) 0.02466(9) Uani 1 1 d . . . . .
Cl2 Cl 0.17542(4) 0.18105(2) 0.43787(3) 0.02989(10) Uani 1 1 d . . . . .
P1 P 0.51309(4) 0.24080(2) 0.32230(3) 0.01838(9) Uani 1 1 d . . . . .
N11 N 0.54874(13) 0.24695(9) 0.22290(9) 0.0238(3) Uani 1 1 d . . . . .
N12 N 0.49693(14) 0.15246(8) 0.33875(10) 0.0262(3) Uani 1 1 d . . . . .
O1 O 0.40536(10) 0.28970(6) 0.33746(7) 0.0196(2) Uani 1 1 d . . . . .
C11 C 0.63910(14) 0.26737(9) 0.38701(10) 0.0195(3) Uani 1 1 d . . . . .
C12 C 0.74633(16) 0.22302(10) 0.39040(11) 0.0247(4) Uani 1 1 d . . . . .
H12 H 0.747253 0.176605 0.363112 0.030 Uiso 1 1 calc R U . . .
C13 C 0.84728(15) 0.24656(10) 0.43234(11) 0.0238(3) Uani 1 1 d . . . . .
H13 H 0.917863 0.216298 0.434543 0.029 Uiso 1 1 calc R U . . .
C14 C 0.95299(15) 0.34283(10) 0.51462(10) 0.0233(3) Uani 1 1 d . . . . .
H14 H 1.024473 0.313357 0.516979 0.028 Uiso 1 1 calc R U . . .
C15 C 0.95274(17) 0.41056(11) 0.55155(11) 0.0265(4) Uani 1 1 d . . . . .
H15 H 1.024434 0.428211 0.578470 0.032 Uiso 1 1 calc R U . . .
C16 C 0.84636(17) 0.45464(10) 0.54999(11) 0.0259(4) Uani 1 1 d . . . . .
H16 H 0.846990 0.501681 0.575870 0.031 Uiso 1 1 calc R U . . .
C17 C 0.74258(16) 0.42977(9) 0.51135(10) 0.0220(3) Uani 1 1 d . . . . .
H17 H 0.671127 0.459323 0.511402 0.026 Uiso 1 1 calc R U . . .
C18 C 0.63680(14) 0.33432(9) 0.42728(10) 0.0188(3) Uani 1 1 d . . . . .
H18 H 0.564828 0.363395 0.425594 0.023 Uiso 1 1 calc R U . . .
C19 C 0.84786(15) 0.31608(9) 0.47286(10) 0.0197(3) Uani 1 1 d . . . . .
C110 C 0.74099(15) 0.36026(9) 0.47126(10) 0.0185(3) Uani 1 1 d . . . . .
C111 C 0.5386(2) 0.31958(12) 0.18346(13) 0.0366(5) Uani 1 1 d . . . . .
H11A H 0.608504 0.349950 0.199965 0.055 Uiso 1 1 calc R U . . .
H11B H 0.463006 0.343418 0.201489 0.055 Uiso 1 1 calc R U . . .
H11C H 0.537355 0.313879 0.122569 0.055 Uiso 1 1 calc R U . . .
C112 C 0.65348(17) 0.20425(14) 0.19219(13) 0.0385(5) Uani 1 1 d . . . . .
H11D H 0.651579 0.203053 0.130984 0.058 Uiso 1 1 calc R U . . .
H11E H 0.649102 0.153912 0.213930 0.058 Uiso 1 1 calc R U . . .
H11F H 0.729440 0.227380 0.211243 0.058 Uiso 1 1 calc R U . . .
C113 C 0.41821(18) 0.10948(11) 0.28261(14) 0.0338(4) Uani 1 1 d . . . . .
H11G H 0.420088 0.130985 0.226483 0.051 Uiso 1 1 calc R U . . .
H11H H 0.334421 0.110157 0.303539 0.051 Uiso 1 1 calc R U . . .
H11I H 0.447535 0.058581 0.280314 0.051 Uiso 1 1 calc R U . . .
C114 C 0.49968(18) 0.12335(11) 0.42400(13) 0.0327(4) Uani 1 1 d . . . . .
H11J H 0.416277 0.119883 0.445285 0.049 Uiso 1 1 calc R U . . .
H11K H 0.547554 0.156302 0.459885 0.049 Uiso 1 1 calc R U . . .
H11L H 0.537054 0.074363 0.423924 0.049 Uiso 1 1 calc R U . . .
P2 P 0.11069(4) 0.36516(2) 0.24818(3) 0.01949(9) Uani 1 1 d . . . . .
O2 O 0.13871(10) 0.35534(7) 0.33874(7) 0.0209(2) Uani 1 1 d . . . . .
N21 N 0.22079(15) 0.41370(10) 0.20727(10) 0.0216(4) Uani 0.8804(15) 1 d . . P A
1
N22 N 0.09424(16) 0.29340(10) 0.18928(12) 0.0251(4) Uani 0.8804(15) 1 d . . P A
1
C211 C 0.30103(17) 0.45927(10) 0.25698(13) 0.0301(4) Uani 1 1 d . . . . .
H21A H 0.382328 0.459827 0.231912 0.045 Uiso 1 1 calc R U . A 1
H21B H 0.306470 0.439386 0.313798 0.045 Uiso 1 1 calc R U . A 1
H21C H 0.268745 0.509516 0.258968 0.045 Uiso 1 1 calc R U . A 1
C212 C 0.2193(2) 0.43384(15) 0.11832(14) 0.0351(5) Uani 0.8804(15) 1 d . . P A
1
H21D H 0.188636 0.484190 0.112046 0.053 Uiso 0.8804(15) 1 calc R U P A 1
H21E H 0.166170 0.399883 0.087512 0.053 Uiso 0.8804(15) 1 calc R U P A 1
H21F H 0.302271 0.430867 0.096093 0.053 Uiso 0.8804(15) 1 calc R U P A 1
C213 C 0.2017(2) 0.25280(17) 0.16056(19) 0.0459(7) Uani 0.8804(15) 1 d . . P A
1
H21G H 0.221769 0.214014 0.200890 0.069 Uiso 0.8804(15) 1 calc R U P A 1
H21H H 0.270839 0.286639 0.155629 0.069 Uiso 0.8804(15) 1 calc R U P A 1
H21I H 0.184206 0.230629 0.105971 0.069 Uiso 0.8804(15) 1 calc R U P A 1
C214 C -0.0096(2) 0.24431(13) 0.20261(16) 0.0432(5) Uani 1 1 d . . . . .
H21J H -0.034176 0.222158 0.149271 0.065 Uiso 1 1 calc R U . A 1
H21K H -0.077930 0.272485 0.225465 0.065 Uiso 1 1 calc R U . A 1
H21L H 0.013665 0.205423 0.242006 0.065 Uiso 1 1 calc R U . A 1
C21 C -0.03506(17) 0.41366(11) 0.24259(13) 0.0163(4) Uani 0.8804(15) 1 d . . P
A 1
C22 C -0.08118(17) 0.44682(10) 0.31628(12) 0.0175(3) Uani 0.8804(15) 1 d . . P
A 1
H22 H -0.040131 0.439551 0.368071 0.021 Uiso 0.8804(15) 1 calc R U P A 1
C23 C -0.18434(17) 0.48918(10) 0.31324(11) 0.0186(4) Uani 0.8804(15) 1 d . . P
A 1
H23 H -0.213420 0.511444 0.362990 0.022 Uiso 0.8804(15) 1 calc R U P A 1
C24 C -0.35541(17) 0.54466(11) 0.23331(13) 0.0227(4) Uani 0.8804(15) 1 d . . P
A 1
H24 H -0.385029 0.567810 0.282390 0.027 Uiso 0.8804(15) 1 calc R U P A 1
C25 C -0.41540(18) 0.55388(12) 0.15919(14) 0.0255(4) Uani 0.8804(15) 1 d . . P
A 1
H25 H -0.486334 0.583828 0.156763 0.031 Uiso 0.8804(15) 1 calc R U P A 1
C26 C -0.37271(19) 0.51914(13) 0.08581(13) 0.0288(5) Uani 0.8804(15) 1 d . . P
A 1
H26 H -0.415536 0.525853 0.034600 0.035 Uiso 0.8804(15) 1 calc R U P A 1
C27 C -0.27064(18) 0.47607(12) 0.08780(12) 0.0257(4) Uani 0.8804(15) 1 d . . P
A 1
H27 H -0.243440 0.452906 0.038071 0.031 Uiso 0.8804(15) 1 calc R U P A 1
C28 C -0.09711(17) 0.42277(11) 0.16814(11) 0.0201(4) Uani 0.8804(15) 1 d . . P
A 1
H28 H -0.066940 0.399846 0.119083 0.024 Uiso 0.8804(15) 1 calc R U P A 1
C29 C -0.24845(17) 0.50039(10) 0.23724(11) 0.0179(4) Uani 0.8804(15) 1 d . . P
A 1
C210 C -0.20519(17) 0.46568(11) 0.16318(12) 0.0184(4) Uani 0.8804(15) 1 d . . P
A 1
C31 C -0.0220(14) 0.3961(8) 0.2124(10) 0.0163(4) Uani 0.1196(15) 1 d . . P A 2
C32 C -0.0635(11) 0.3930(6) 0.1260(8) 0.0175(3) Uani 0.1196(15) 1 d . . P A 2
H32 H -0.018657 0.365925 0.085775 0.021 Uiso 0.1196(15) 1 calc R U P A 2
C33 C -0.1650(12) 0.4285(7) 0.1039(8) 0.0186(4) Uani 0.1196(15) 1 d . . P A 2
H33 H -0.194745 0.423615 0.048306 0.022 Uiso 0.1196(15) 1 calc R U P A 2
C310 C -0.0870(15) 0.4335(8) 0.2713(12) 0.0184(4) Uani 0.1196(15) 1 d . . P A 2
H310 H -0.060875 0.433479 0.328036 0.022 Uiso 0.1196(15) 1 calc R U P A 2
C34 C -0.3348(7) 0.5113(5) 0.1378(5) 0.0227(4) Uani 0.1196(15) 1 d G . P A 2
H34 H -0.357079 0.511554 0.080375 0.027 Uiso 0.1196(15) 1 calc R U P A 2
C35 C -0.4050(8) 0.5471(5) 0.1944(5) 0.0255(4) Uani 0.1196(15) 1 d G . P A 2
H35 H -0.476353 0.572382 0.176543 0.031 Uiso 0.1196(15) 1 calc R U P A 2
C36 C -0.3731(8) 0.5468(5) 0.2765(5) 0.0288(5) Uani 0.1196(15) 1 d G . P A 2
H36 H -0.422222 0.571841 0.316116 0.035 Uiso 0.1196(15) 1 calc R U P A 2
C37 C -0.2711(7) 0.5107(5) 0.3021(5) 0.0257(4) Uani 0.1196(15) 1 d G . P A 2
H37 H -0.248821 0.510468 0.359529 0.031 Uiso 0.1196(15) 1 calc R U P A 2
C38 C -0.2328(6) 0.4752(4) 0.1634(4) 0.0201(4) Uani 0.1196(15) 1 d G . P A 2
C39 C -0.2009(5) 0.4749(3) 0.2455(4) 0.0179(4) Uani 0.1196(15) 1 d G . P A 2
N31 N 0.2325(8) 0.3938(5) 0.1820(6) 0.0216(4) Uani 0.1196(15) 1 d G . P A 2
C312 C 0.2371(9) 0.3975(6) 0.1046(6) 0.0351(5) Uani 0.1196(15) 1 d G . P A 2
H31A H 0.208811 0.350930 0.080388 0.053 Uiso 0.1196(15) 1 calc R U P A 2
H31B H 0.321367 0.406681 0.087422 0.053 Uiso 0.1196(15) 1 calc R U P A 2
H31C H 0.184814 0.437697 0.084900 0.053 Uiso 0.1196(15) 1 calc R U P A 2
N32 N 0.1284(9) 0.2734(6) 0.1947(7) 0.0251(4) Uani 0.1196(15) 1 d G . P A 2
C313 C 0.2211(10) 0.2335(7) 0.1843(8) 0.0459(7) Uani 0.1196(15) 1 d G . P A 2
H31D H 0.230723 0.200429 0.232271 0.069 Uiso 0.1196(15) 1 calc R U P A 2
H31E H 0.293610 0.264697 0.179468 0.069 Uiso 0.1196(15) 1 calc R U P A 2
H31F H 0.211010 0.204398 0.133217 0.069 Uiso 0.1196(15) 1 calc R U P A 2


_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 2.0487(11) . ?
Mn O2 2.0534(12) . ?
Mn Cl1 2.3316(5) . ?
Mn Cl2 2.3476(5) . ?
P1 O1 1.4993(11) . ?
P1 N12 1.6366(16) . ?
P1 N11 1.6444(15) . ?
P1 C11 1.7883(17) . ?
N11 C111 1.467(3) . ?
N11 C112 1.473(2) . ?
N12 C114 1.464(3) . ?
N12 C113 1.467(2) . ?
C11 C18 1.377(2) . ?
C11 C12 1.426(2) . ?
C12 C13 1.360(2) . ?
C13 C19 1.420(2) . ?
C14 C15 1.366(3) . ?
C14 C19 1.415(2) . ?
C15 C16 1.415(3) . ?
C16 C17 1.369(2) . ?
C17 C110 1.417(2) . ?
C18 C110 1.419(2) . ?
C19 C110 1.421(2) . ?
P2 O2 1.4905(12) . ?
P2 N22 1.6186(18) . ?
P2 N21 1.6354(17) . ?
P2 C31 1.659(16) . ?
P2 N31 1.788(9) . ?
P2 C21 1.827(2) . ?
P2 N32 1.885(10) . ?
N21 C211 1.444(2) . ?
N21 C212 1.470(3) . ?
N22 C214 1.463(3) . ?
N22 C213 1.466(3) . ?
C211 N31 1.847(10) . ?
C214 N32 1.609(10) . ?
C21 C28 1.379(3) . ?
C21 C22 1.420(3) . ?
C22 C23 1.369(3) . ?
C23 C29 1.416(2) . ?
C24 C25 1.363(3) . ?
C24 C29 1.424(3) . ?
C25 C26 1.415(3) . ?
C26 C27 1.366(3) . ?
C27 C210 1.413(3) . ?
C28 C210 1.421(3) . ?
C29 C210 1.427(3) . ?
C31 C310 1.37(2) . ?
C31 C32 1.45(2) . ?
C32 C33 1.333(19) . ?
C33 C38 1.479(15) . ?
C310 C39 1.514(17) . ?
C34 C35 1.358(2) . ?
C34 C38 1.358(2) . ?
C35 C36 1.358(2) . ?
C36 C37 1.358(2) . ?
C37 C39 1.358(2) . ?
C38 C39 1.358(2) . ?
N31 C312 1.241(2) . ?
N32 C313 1.261(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn O2 100.70(5) . . ?
O1 Mn Cl1 105.38(4) . . ?
O2 Mn Cl1 110.10(4) . . ?
O1 Mn Cl2 109.31(4) . . ?
O2 Mn Cl2 107.98(4) . . ?
Cl1 Mn Cl2 121.40(2) . . ?
O1 P1 N12 117.98(7) . . ?
O1 P1 N11 107.97(7) . . ?
N12 P1 N11 104.42(8) . . ?
O1 P1 C11 110.67(7) . . ?
N12 P1 C11 104.82(8) . . ?
N11 P1 C11 110.77(8) . . ?
C111 N11 C112 112.82(16) . . ?
C111 N11 P1 117.36(12) . . ?
C112 N11 P1 118.52(14) . . ?
C114 N12 C113 112.78(16) . . ?
C114 N12 P1 120.19(13) . . ?
C113 N12 P1 119.18(14) . . ?
P1 O1 Mn 140.42(8) . . ?
C18 C11 C12 119.92(15) . . ?
C18 C11 P1 119.56(12) . . ?
C12 C11 P1 120.22(13) . . ?
C13 C12 C11 120.62(16) . . ?
C12 C13 C19 120.43(15) . . ?
C15 C14 C19 120.68(16) . . ?
C14 C15 C16 120.42(16) . . ?
C17 C16 C15 120.28(17) . . ?
C16 C17 C110 120.46(16) . . ?
C11 C18 C110 120.57(15) . . ?
C14 C19 C13 121.51(15) . . ?
C14 C19 C110 118.95(16) . . ?
C13 C19 C110 119.55(15) . . ?
C17 C110 C18 121.90(15) . . ?
C17 C110 C19 119.19(15) . . ?
C18 C110 C19 118.88(15) . . ?
O2 P2 N22 119.44(9) . . ?
O2 P2 N21 107.80(8) . . ?
N22 P2 N21 106.34(9) . . ?
O2 P2 C31 123.5(6) . . ?
O2 P2 N31 117.5(3) . . ?
C31 P2 N31 110.7(6) . . ?
O2 P2 C21 106.29(8) . . ?
N22 P2 C21 105.42(9) . . ?
N21 P2 C21 111.59(9) . . ?
O2 P2 N32 108.4(3) . . ?
C31 P2 N32 103.6(6) . . ?
N31 P2 N32 84.8(3) . . ?
P2 O2 Mn 139.53(7) . . ?
C211 N21 C212 113.19(17) . . ?
C211 N21 P2 122.53(13) . . ?
C212 N21 P2 121.23(14) . . ?
C214 N22 C213 111.51(19) . . ?
C214 N22 P2 119.35(14) . . ?
C213 N22 P2 120.07(15) . . ?
C28 C21 C22 119.37(19) . . ?
C28 C21 P2 121.82(17) . . ?
C22 C21 P2 118.68(14) . . ?
C23 C22 C21 120.49(18) . . ?
C22 C23 C29 121.15(17) . . ?
C25 C24 C29 120.1(2) . . ?
C24 C25 C26 120.46(19) . . ?
C27 C26 C25 120.75(19) . . ?
C26 C27 C210 120.56(19) . . ?
C21 C28 C210 121.43(18) . . ?
C23 C29 C24 121.60(18) . . ?
C23 C29 C210 118.97(17) . . ?
C24 C29 C210 119.43(17) . . ?
C27 C210 C28 122.71(18) . . ?
C27 C210 C29 118.74(18) . . ?
C28 C210 C29 118.55(17) . . ?
C310 C31 C32 121.0(15) . . ?
C310 C31 P2 113.0(12) . . ?
C32 C31 P2 125.7(13) . . ?
C33 C32 C31 119.3(13) . . ?
C32 C33 C38 121.9(12) . . ?
C31 C310 C39 119.5(15) . . ?
C35 C34 C38 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C39 C37 C36 120.0 . . ?
C39 C38 C34 120.0 . . ?
C39 C38 C33 119.5(6) . . ?
C34 C38 C33 120.0(6) . . ?
C37 C39 C38 120.0 . . ?
C37 C39 C310 121.8(8) . . ?
C38 C39 C310 118.2(8) . . ?
C312 N31 P2 130.0(3) . . ?
C312 N31 C211 126.5(5) . . ?
P2 N31 C211 96.0(5) . . ?
C313 N32 C214 125.5(3) . . ?
C313 N32 P2 130.8(2) . . ?
C214 N32 P2 99.0(5) . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.056



