# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1903597'
loop_
_audit_author_name
_audit_author_address
'Guo-Ming Wang'
;Qingdao University
China
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 N3 O7 P Zn'
_chemical_formula_weight         380.55

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   7.5480(5)
_cell_length_b                   35.339(8)
_cell_length_c                   9.6434(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2572.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2939
_cell_measurement_theta_min      3.4260
_cell_measurement_theta_max      31.4020

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5689
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.730
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_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             2307
_reflns_number_gt                1768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2307
_refine_ls_number_parameters     205
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.063
_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
C1 C -0.0282(5) 0.00464(14) 0.4246(4) 0.0165(10) Uani 1 1 d . . . . .
C2 C 0.2490(5) 0.14689(14) 0.4609(4) 0.0206(10) Uani 1 1 d . . . . .
H2 H 0.228737 0.146720 0.555982 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2782(5) 0.18093(14) 0.3971(4) 0.0202(11) Uani 1 1 d . . . . .
H3 H 0.276432 0.203250 0.448189 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3104(5) 0.18180(13) 0.2557(4) 0.0170(10) Uani 1 1 d . . . . .
C5 C 0.3108(5) 0.14761(14) 0.1844(4) 0.0241(11) Uani 1 1 d . . . . .
H5 H 0.332551 0.146999 0.089494 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2787(5) 0.11475(14) 0.2561(4) 0.0226(11) Uani 1 1 d . . . . .
H6 H 0.278115 0.092038 0.207404 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3434(5) 0.21810(14) 0.1858(4) 0.0188(10) Uani 1 1 d . . . . .
C8 C 0.4341(7) 0.250000 -0.0052(6) 0.0191(15) Uani 1 2 d S T P . .
C9 C 0.4911(7) 0.250000 -0.1510(6) 0.0243(16) Uani 1 2 d S T P . .
C10 C 0.5123(5) 0.21625(15) -0.2219(4) 0.0275(12) Uani 1 1 d . . . . .
H10 H 0.499339 0.193123 -0.177028 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5532(5) 0.21798(16) -0.3613(5) 0.0314(13) Uani 1 1 d . . . . .
H11 H 0.571250 0.195315 -0.408210 0.038 Uiso 1 1 calc R U . . .
N1 N 0.2482(4) 0.11388(11) 0.3932(3) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.5685(7) 0.250000 -0.4327(6) 0.0350(16) Uani 1 2 d S T P . .
N3 N 0.4086(4) 0.21646(12) 0.0567(3) 0.0210(9) Uani 1 1 d . . . . .
N4 N 0.3064(6) 0.250000 0.2542(5) 0.0232(13) Uani 1 2 d S T P . .
O1 O 0.3399(3) 0.08532(9) 0.6809(3) 0.0169(7) Uani 1 1 d D . . . .
O2 O 0.1579(3) 0.11374(9) 0.8764(3) 0.0235(8) Uani 1 1 d D . . . .
H2A H 0.055064 0.102775 0.854127 0.035 Uiso 1 1 d DR U . . .
O3 O 0.4638(3) 0.09368(9) 0.9216(3) 0.0189(7) Uani 1 1 d . . . . .
O4 O 0.2284(3) 0.04449(9) 0.8772(3) 0.0224(7) Uani 1 1 d D . . . .
H4A H 0.193413 0.034773 0.795312 0.034 Uiso 1 1 d DR U . . .
O5 O -0.1383(3) -0.01730(9) 0.3700(3) 0.0206(7) Uani 1 1 d . . . . .
O6 O 0.0375(3) 0.03337(9) 0.3694(3) 0.0206(7) Uani 1 1 d . . . . .
O7 O 0.4313(3) 0.03888(10) 0.4258(3) 0.0297(9) Uani 1 1 d D . . . .
H7A H 0.524121 0.037862 0.483818 0.045 Uiso 1 1 d DR U . . .
H8A H 0.471776 0.040237 0.338325 0.045 Uiso 1 1 d DR U . . .
P1 P 0.30566(13) 0.08472(4) 0.83560(10) 0.0148(3) Uani 1 1 d D . . . .
Zn1 Zn 0.19206(6) 0.06625(2) 0.51217(5) 0.01652(15) Uani 1 1 d . . . . .


_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
C1 O6 1.249(5) . ?
C1 O5 1.253(5) . ?
C1 C1 1.551(8) 5_556 ?
C2 N1 1.337(6) . ?
C2 C3 1.369(6) . ?
C3 C4 1.385(5) . ?
C4 C5 1.390(6) . ?
C4 C7 1.470(6) . ?
C5 C6 1.373(6) . ?
C6 N1 1.342(5) . ?
C7 N4 1.336(5) . ?
C7 N3 1.340(5) . ?
C8 N3 1.341(4) 7_565 ?
C8 N3 1.341(4) . ?
C8 C9 1.470(8) . ?
C9 C10 1.384(5) 7_565 ?
C9 C10 1.384(5) . ?
C10 C11 1.381(6) . ?
C11 N2 1.330(6) . ?
N1 Zn1 2.081(4) . ?
O1 P1 1.515(3) . ?
O1 Zn1 2.085(2) . ?
O2 P1 1.566(3) . ?
O3 P1 1.488(3) . ?
O3 Zn1 2.078(3) 6_657 ?
O4 P1 1.588(3) . ?
O5 Zn1 2.109(3) 5_556 ?
O6 Zn1 2.146(3) . ?
O7 Zn1 2.211(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
O6 C1 O5 126.0(4) . . ?
O6 C1 C1 117.6(5) . 5_556 ?
O5 C1 C1 116.4(5) . 5_556 ?
N1 C2 C3 123.3(4) . . ?
C2 C3 C4 119.3(4) . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C7 120.0(4) . . ?
C5 C4 C7 122.1(4) . . ?
C6 C5 C4 119.0(4) . . ?
N1 C6 C5 123.1(4) . . ?
N4 C7 N3 124.9(5) . . ?
N4 C7 C4 118.3(4) . . ?
N3 C7 C4 116.8(4) . . ?
N3 C8 N3 124.2(5) 7_565 . ?
N3 C8 C9 117.9(3) 7_565 . ?
N3 C8 C9 117.9(3) . . ?
C10 C9 C10 119.0(6) 7_565 . ?
C10 C9 C8 120.4(3) 7_565 . ?
C10 C9 C8 120.4(3) . . ?
C11 C10 C9 118.0(5) . . ?
N2 C11 C10 124.1(5) . . ?
C2 N1 C6 117.4(4) . . ?
C2 N1 Zn1 116.0(3) . . ?
C6 N1 Zn1 126.6(3) . . ?
C11 N2 C11 116.7(6) . 7_565 ?
C7 N3 C8 115.4(4) . . ?
C7 N4 C7 115.2(5) . 7_565 ?
P1 O1 Zn1 132.31(15) . . ?
P1 O3 Zn1 137.5(2) . 6_657 ?
C1 O5 Zn1 114.2(3) . 5_556 ?
C1 O6 Zn1 112.5(3) . . ?
O3 P1 O1 114.16(15) . . ?
O3 P1 O2 106.98(17) . . ?
O1 P1 O2 111.10(16) . . ?
O3 P1 O4 110.16(17) . . ?
O1 P1 O4 108.92(17) . . ?
O2 P1 O4 105.14(15) . . ?
O3 Zn1 N1 87.76(12) 6_557 . ?
O3 Zn1 O1 93.03(10) 6_557 . ?
N1 Zn1 O1 93.42(12) . . ?
O3 Zn1 O5 93.30(11) 6_557 5_556 ?
N1 Zn1 O5 178.84(13) . 5_556 ?
O1 Zn1 O5 87.00(11) . 5_556 ?
O3 Zn1 O6 89.96(11) 6_557 . ?
N1 Zn1 O6 101.25(13) . . ?
O1 Zn1 O6 165.13(12) . . ?
O5 Zn1 O6 78.28(11) 5_556 . ?
O3 Zn1 O7 175.64(11) 6_557 . ?
N1 Zn1 O7 88.84(13) . . ?
O1 Zn1 O7 89.90(10) . . ?
O5 Zn1 O7 90.08(12) 5_556 . ?
O6 Zn1 O7 88.03(11) . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1903598'
loop_
_audit_author_name
_audit_author_address
'Guo-Ming Wang'
;Qingdao University
China
;
_audit_update_record             
;
2019-03-16 deposited with the CCDC.	2019-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H10 Mn N3 O7 P'
_chemical_formula_weight         370.12

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   7.5670(5)
_cell_length_b                   36.064(2)
_cell_length_c                   9.6567(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2635.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      3.4100
_cell_measurement_theta_max      25.9330

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7716
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_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             2361
_reflns_number_gt                1819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+3.4750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2361
_refine_ls_number_parameters     205
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
C1 C 0.9731(6) -0.00435(13) 0.5756(5) 0.0223(11) Uani 1 1 d . . . . .
C2 C 0.7077(8) 0.11775(14) 0.2486(5) 0.0312(12) Uani 1 1 d . . . . .
H2 H 0.710448 0.095674 0.198921 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6726(8) 0.15044(14) 0.1781(6) 0.0342(13) Uani 1 1 d . . . . .
H3 H 0.649040 0.150182 0.083608 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7366(8) 0.14865(15) 0.4536(6) 0.0314(13) Uani 1 1 d . . . . .
H4 H 0.758908 0.148168 0.548311 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7043(7) 0.18222(14) 0.3918(5) 0.0304(12) Uani 1 1 d . . . . .
H5 H 0.703227 0.203935 0.443686 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6733(7) 0.18310(13) 0.2505(5) 0.0246(11) Uani 1 1 d . . . . .
C7 C 0.6382(7) 0.21891(13) 0.1806(5) 0.0247(11) Uani 1 1 d . . . . .
C8 C 0.5478(10) 0.250000 -0.0077(7) 0.0254(17) Uani 1 2 d S T P . .
C9 C 0.4924(10) 0.250000 -0.1534(8) 0.0316(18) Uani 1 2 d S T P . .
C10 C 0.4692(8) 0.21714(16) -0.2240(6) 0.0370(14) Uani 1 1 d . . . . .
H10 H 0.479343 0.194505 -0.178530 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4311(8) 0.21854(18) -0.3625(7) 0.0441(16) Uani 1 1 d . . . . .
H11 H 0.414218 0.196281 -0.409321 0.053 Uiso 1 1 calc R U . . .
Mn1 Mn 0.79814(10) 0.06641(2) 0.50670(7) 0.0198(3) Uani 1 1 d . . . . .
N1 N 0.5737(6) 0.21706(11) 0.0544(4) 0.0282(10) Uani 1 1 d . . . . .
N2 N 0.6754(8) 0.250000 0.2498(6) 0.0288(14) Uani 1 2 d S T P . .
N3 N 0.4166(10) 0.250000 -0.4341(8) 0.0485(19) Uani 1 2 d S T P . .
N4 N 0.7374(6) 0.11664(11) 0.3842(4) 0.0280(10) Uani 1 1 d . . . . .
O1 O 0.7689(4) 0.04546(9) 0.8765(4) 0.0271(8) Uani 1 1 d D . . . .
H1A H 0.791580 0.034835 0.793801 0.041 Uiso 1 1 d DR U . . .
O2 O 0.8390(4) 0.11321(10) 0.8789(4) 0.0305(9) Uani 1 1 d D . . . .
H2A H 0.940674 0.102785 0.848291 0.046 Uiso 1 1 d DR U . . .
O3 O 0.6553(4) 0.08580(9) 0.6852(3) 0.0247(8) Uani 1 1 d D . . . .
O4 O 0.5347(4) 0.09322(9) 0.9269(3) 0.0253(8) Uani 1 1 d . . . . .
O5 O 0.5554(5) 0.04032(11) 0.4197(4) 0.0375(10) Uani 1 1 d D . . . .
H5A H 0.530532 0.036535 0.329363 0.056 Uiso 1 1 d DR U . . .
H6A H 0.452904 0.040657 0.466906 0.056 Uiso 1 1 d DR U . . .
O6 O 0.8610(5) 0.01705(9) 0.6294(3) 0.0258(8) Uani 1 1 d . . . . .
O7 O 0.9603(4) 0.03178(9) 0.3670(3) 0.0244(8) Uani 1 1 d . . . . .
P1 P 0.69054(16) 0.08494(3) 0.83846(13) 0.0201(3) Uani 1 1 d D . . . .


_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
C1 O7 1.241(6) 5_756 ?
C1 O6 1.259(5) . ?
C1 C1 1.548(10) 5_756 ?
C2 N4 1.329(7) . ?
C2 C3 1.387(7) . ?
C3 C6 1.370(7) . ?
C4 N4 1.335(6) . ?
C4 C5 1.372(7) . ?
C5 C6 1.385(7) . ?
C6 C7 1.481(6) . ?
C7 N1 1.314(6) . ?
C7 N2 1.335(6) . ?
C8 N1 1.345(5) . ?
C8 N1 1.345(5) 7_565 ?
C8 C9 1.468(10) . ?
C9 C10 1.378(7) . ?
C9 C10 1.378(7) 7_565 ?
C10 C11 1.370(8) . ?
C11 N3 1.333(7) . ?
Mn1 O4 2.133(3) 6_657 ?
Mn1 O3 2.151(3) . ?
Mn1 O6 2.191(3) . ?
Mn1 O7 2.210(3) . ?
Mn1 N4 2.212(4) . ?
Mn1 O5 2.229(4) . ?
O1 P1 1.585(3) . ?
O2 P1 1.567(3) . ?
O3 P1 1.504(3) . ?
O4 P1 1.486(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
O7 C1 O6 125.3(5) 5_756 . ?
O7 C1 C1 118.4(5) 5_756 5_756 ?
O6 C1 C1 116.3(5) . 5_756 ?
N4 C2 C3 122.8(5) . . ?
C6 C3 C2 118.7(5) . . ?
N4 C4 C5 123.0(5) . . ?
C4 C5 C6 118.7(5) . . ?
C3 C6 C5 118.9(5) . . ?
C3 C6 C7 121.1(5) . . ?
C5 C6 C7 120.0(4) . . ?
N1 C7 N2 125.8(5) . . ?
N1 C7 C6 116.4(4) . . ?
N2 C7 C6 117.8(5) . . ?
N1 C8 N1 124.1(6) . 7_565 ?
N1 C8 C9 118.0(3) . . ?
N1 C8 C9 118.0(3) 7_565 . ?
C10 C9 C10 118.6(7) . 7_565 ?
C10 C9 C8 120.7(4) . . ?
C10 C9 C8 120.7(4) 7_565 . ?
C11 C10 C9 118.6(6) . . ?
N3 C11 C10 123.7(6) . . ?
O4 Mn1 O3 91.91(13) 6_657 . ?
O4 Mn1 O6 91.35(13) 6_657 . ?
O3 Mn1 O6 86.56(12) . . ?
O4 Mn1 O7 88.50(13) 6_657 . ?
O3 Mn1 O7 162.10(12) . . ?
O6 Mn1 O7 75.54(12) . . ?
O4 Mn1 N4 87.93(14) 6_657 . ?
O3 Mn1 N4 93.32(14) . . ?
O6 Mn1 N4 179.26(15) . . ?
O7 Mn1 N4 104.58(14) . . ?
O4 Mn1 O5 175.20(13) 6_657 . ?
O3 Mn1 O5 91.44(13) . . ?
O6 Mn1 O5 92.29(14) . . ?
O7 Mn1 O5 89.38(13) . . ?
N4 Mn1 O5 88.45(15) . . ?
C7 N1 C8 115.0(5) . . ?
C7 N2 C7 114.2(6) 7_565 . ?
C11 N3 C11 116.7(8) 7_565 . ?
C2 N4 C4 117.9(4) . . ?
C2 N4 Mn1 125.9(3) . . ?
C4 N4 Mn1 116.1(3) . . ?
P1 O3 Mn1 133.84(19) . . ?
P1 O4 Mn1 138.4(2) . 6_557 ?
C1 O6 Mn1 114.9(3) . . ?
C1 O7 Mn1 113.8(3) 5_756 . ?
O4 P1 O3 114.86(19) . . ?
O4 P1 O2 107.17(19) . . ?
O3 P1 O2 111.0(2) . . ?
O4 P1 O1 110.14(19) . . ?
O3 P1 O1 108.20(19) . . ?
O2 P1 O1 105.0(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H6A O1 0.90 2.06 2.934(5) 162.6 6_557
O5 H5A O7 0.90 1.98 2.877(5) 174.9 6_556
O2 H2A O3 0.91 1.77 2.662(5) 170.0 6_657
O1 H1A O6 0.90 1.79 2.689(5) 173.0 .

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.105

