# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1054109'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Co3 O10 P2'
_chemical_formula_sum            'C18 H20 Co3 O10 P2'
_chemical_formula_weight         635.07

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'
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'
Co Co 0.3494 0.9721 '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                   5.4625(4)
_cell_length_b                   6.5901(6)
_cell_length_c                   29.293(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.889(6)
_cell_angle_gamma                90
_cell_volume                     1054.38(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1579
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      25.54

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_F_000             638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9842
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.168
_diffrn_reflns_theta_max         27.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2501
_reflns_number_gt                1947
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0292P)²+1.7735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2501
_refine_ls_number_parameters     154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.00648(9) 0.31202(7) 0.03650(2) 0.01617(14) Uani 1 1 d . . . . .
Co2 Co -0.5000 0.5000 0.0000 0.01585(17) Uani 1 2 d S . P . .
P1 P -0.52006(17) -0.31433(14) -0.10344(3) 0.0158(2) Uani 1 1 d . . . . .
C1 C -0.4626(7) -0.4601(5) -0.15467(12) 0.0197(8) Uani 1 1 d . . . . .
C2 C -0.6334(8) -0.4574(6) -0.19044(13) 0.0288(9) Uani 1 1 d . . . . .
H2A H -0.7758 -0.3812 -0.1879 0.035 Uiso 1 1 calc R U . . .
C3 C -0.5914(9) -0.5686(7) -0.22983(14) 0.0378(11) Uani 1 1 d . . . . .
H3A H -0.7055 -0.5661 -0.2537 0.045 Uiso 1 1 calc R U . . .
C4 C -0.3827(9) -0.6815(7) -0.23362(15) 0.0377(11) Uani 1 1 d . . . . .
H4A H -0.3545 -0.7552 -0.2601 0.045 Uiso 1 1 calc R U . . .
C5 C -0.2141(8) -0.6860(7) -0.19812(15) 0.0354(10) Uani 1 1 d . . . . .
H5A H -0.0744 -0.7658 -0.2005 0.043 Uiso 1 1 calc R U . . .
C6 C -0.2505(7) -0.5736(6) -0.15920(14) 0.0269(9) Uani 1 1 d . . . . .
H6A H -0.1328 -0.5737 -0.1359 0.032 Uiso 1 1 calc R U . . .
C7 C -0.4329(7) -0.0588(5) -0.11636(12) 0.0199(8) Uani 1 1 d . . . . .
H7A H -0.2596 -0.0552 -0.1231 0.024 Uiso 1 1 calc R U . . .
H7B H -0.5224 -0.0135 -0.1433 0.024 Uiso 1 1 calc R U . . .
C8 C -0.4840(7) 0.0859(5) -0.07682(12) 0.0184(8) Uani 1 1 d . . . . .
H8A H -0.5107 0.2210 -0.0891 0.022 Uiso 1 1 calc R U . . .
H8B H -0.6339 0.0438 -0.0622 0.022 Uiso 1 1 calc R U . . .
C9 C -0.2804(7) 0.0958(5) -0.04092(12) 0.0174(7) Uani 1 1 d . . . . .
O1 O -0.3574(4) -0.4010(4) -0.06513(8) 0.0180(5) Uani 1 1 d . . . . .
O2 O -0.7918(5) -0.3174(4) -0.09508(8) 0.0216(6) Uani 1 1 d . . . . .
O3 O -0.0912(5) -0.0072(4) -0.04607(9) 0.0231(6) Uani 1 1 d . . . . .
O4 O -0.3089(4) 0.2193(4) -0.00771(8) 0.0180(5) Uani 1 1 d . . . . .
O5 O -0.1705(4) 0.5993(4) 0.02170(8) 0.0173(5) Uani 1 1 d D . . . .
H5B H -0.166(8) 0.677(5) 0.0442(10) 0.026 Uiso 1 1 d D 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
Co1 O2 2.054(2) 3_455 ?
Co1 O5 2.057(2) 3_565 ?
Co1 O3 2.096(3) 3 ?
Co1 O5 2.136(3) . ?
Co1 O4 2.171(3) . ?
Co1 O1 2.224(2) 3 ?
Co2 O5 2.009(3) 3_465 ?
Co2 O5 2.009(3) . ?
Co2 O4 2.138(2) . ?
Co2 O4 2.138(2) 3_465 ?
Co2 O1 2.172(2) 1_565 ?
Co2 O1 2.172(2) 3_455 ?
P1 O2 1.508(3) . ?
P1 O1 1.531(3) . ?
P1 C7 1.792(4) . ?
P1 C1 1.813(4) . ?
C1 C6 1.387(5) . ?
C1 C2 1.392(5) . ?
C2 C3 1.389(6) . ?
C3 C4 1.368(7) . ?
C4 C5 1.379(6) . ?
C5 C6 1.377(5) . ?
C7 C8 1.529(5) . ?
C8 C9 1.520(5) . ?
C9 O3 1.248(4) . ?
C9 O4 1.280(4) . ?
O1 Co2 2.172(2) 1_545 ?
O1 Co1 2.224(2) 3 ?
O2 Co1 2.054(2) 3_455 ?
O3 Co1 2.096(3) 3 ?
O5 Co1 2.057(2) 3_565 ?

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 Co1 O5 162.25(11) 3_455 3_565 ?
O2 Co1 O3 92.49(10) 3_455 3 ?
O5 Co1 O3 105.14(10) 3_565 3 ?
O2 Co1 O5 85.73(10) 3_455 . ?
O5 Co1 O5 77.35(10) 3_565 . ?
O3 Co1 O5 168.99(10) 3 . ?
O2 Co1 O4 95.17(10) 3_455 . ?
O5 Co1 O4 87.05(9) 3_565 . ?
O3 Co1 O4 89.99(10) 3 . ?
O5 Co1 O4 79.37(9) . . ?
O2 Co1 O1 99.69(10) 3_455 3 ?
O5 Co1 O1 78.99(9) 3_565 3 ?
O3 Co1 O1 88.75(10) 3 3 ?
O5 Co1 O1 102.25(10) . 3 ?
O4 Co1 O1 165.13(9) . 3 ?
O5 Co2 O5 180.0 3_465 . ?
O5 Co2 O4 96.97(10) 3_465 . ?
O5 Co2 O4 83.03(10) . . ?
O5 Co2 O4 83.03(10) 3_465 3_465 ?
O5 Co2 O4 96.97(10) . 3_465 ?
O4 Co2 O4 180.0 . 3_465 ?
O5 Co2 O1 98.72(9) 3_465 1_565 ?
O5 Co2 O1 81.28(9) . 1_565 ?
O4 Co2 O1 89.12(9) . 1_565 ?
O4 Co2 O1 90.88(9) 3_465 1_565 ?
O5 Co2 O1 81.28(9) 3_465 3_455 ?
O5 Co2 O1 98.72(9) . 3_455 ?
O4 Co2 O1 90.88(9) . 3_455 ?
O4 Co2 O1 89.12(9) 3_465 3_455 ?
O1 Co2 O1 180.00(6) 1_565 3_455 ?
O2 P1 O1 115.94(14) . . ?
O2 P1 C7 108.19(17) . . ?
O1 P1 C7 110.63(16) . . ?
O2 P1 C1 108.11(16) . . ?
O1 P1 C1 107.64(16) . . ?
C7 P1 C1 105.84(16) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 P1 121.4(3) . . ?
C2 C1 P1 119.6(3) . . ?
C3 C2 C1 120.1(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 119.9(4) . . ?
C6 C5 C4 120.6(4) . . ?
C5 C6 C1 120.1(4) . . ?
C8 C7 P1 111.9(2) . . ?
C9 C8 C7 114.2(3) . . ?
O3 C9 O4 123.2(4) . . ?
O3 C9 C8 119.5(3) . . ?
O4 C9 C8 117.2(3) . . ?
P1 O1 Co2 122.96(14) . 1_545 ?
P1 O1 Co1 133.08(15) . 3 ?
Co2 O1 Co1 94.50(9) 1_545 3 ?
P1 O2 Co1 132.64(16) . 3_455 ?
C9 O3 Co1 135.6(2) . 3 ?
C9 O4 Co2 134.1(2) . . ?
C9 O4 Co1 122.2(2) . . ?
Co2 O4 Co1 93.55(9) . . ?
Co2 O5 Co1 105.09(11) . 3_565 ?
Co2 O5 Co1 98.41(11) . . ?
Co1 O5 Co1 102.65(10) 3_565 . ?

_refine_diff_density_max         0.684
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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 1418238'
_audit_update_record             
;
2017-01-05 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_vrf_PLAT341_1                   
;
PROBLEM:  
 Low Bond Precision on C-C Bonds ............... 0.01512 Ang.
                
RESPONSE: 
 Moderate data quality in context with the thin plate-like  
  crystal.
;

_vrf_PLAT220_1                   
;
PROBLEM:  
 Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.4 Ratio
                
RESPONSE: 
 The phenyl group of the ligand attached on the inorganic
 layer of this compound has higher mobility.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Mn3 O10 P2'
_chemical_formula_sum            'C18 H20 Mn3 O10 P2'
_chemical_formula_weight         623.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   5.6315(4)
_cell_length_b                   6.7154(5)
_cell_length_c                   29.169(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.174(6)
_cell_angle_gamma                90
_cell_volume                     1102.88(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1200
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      23.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.890
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6454
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.794
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2130
_reflns_number_gt                1675
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0290P)²+29.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2130
_refine_ls_number_parameters     154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2018
_refine_ls_wR_factor_gt          0.1932
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.4942(2) 0.3058(2) 0.03842(5) 0.0186(4) Uani 1 1 d . . . . .
Mn2 Mn 0.0000 0.5000 0.0000 0.0192(5) Uani 1 2 d S . P . .
P1 P 1.0132(4) 0.3057(3) 0.10583(8) 0.0165(5) Uani 1 1 d . . . . .
C1 C 0.9606(16) 0.4513(13) 0.1568(3) 0.0191(19) Uani 1 1 d . . . . .
C2 C 0.7487(19) 0.5581(16) 0.1613(4) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.6325 0.5532 0.1383 0.040 Uiso 1 1 calc R U . . .
C3 C 0.713(2) 0.6690(19) 0.1997(4) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.5757 0.7443 0.2021 0.056 Uiso 1 1 calc R U . . .
C4 C 0.882(2) 0.671(2) 0.2355(4) 0.047(3) Uani 1 1 d . . . . .
H4A H 0.8533 0.7422 0.2622 0.057 Uiso 1 1 calc R U . . .
C5 C 1.089(2) 0.5683(19) 0.2313(4) 0.045(3) Uani 1 1 d . . . . .
H5A H 1.2043 0.5727 0.2545 0.054 Uiso 1 1 calc R U . . .
C6 C 1.126(2) 0.4563(16) 0.1918(4) 0.033(2) Uani 1 1 d . . . . .
H6A H 1.2652 0.3835 0.1893 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9266(17) 0.0545(13) 0.1192(3) 0.022(2) Uani 1 1 d . . . . .
H7A H 1.0136 0.0100 0.1464 0.026 Uiso 1 1 calc R U . . .
H7B H 0.7586 0.0518 0.1259 0.026 Uiso 1 1 calc R U . . .
C8 C 0.9745(17) -0.0872(14) 0.0798(3) 0.023(2) Uani 1 1 d . . . . .
H8A H 1.0021 -0.2194 0.0922 0.028 Uiso 1 1 calc R U . . .
H8B H 1.1189 -0.0454 0.0649 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7746(14) -0.0992(13) 0.0436(3) 0.0139(17) Uani 1 1 d . . . . .
O1 O 0.8566(11) 0.3873(10) 0.0672(2) 0.0225(14) Uani 1 1 d . . . . .
O2 O 1.2756(11) 0.3089(10) 0.0975(2) 0.0246(15) Uani 1 1 d . . . . .
O3 O 0.8092(11) -0.2153(10) 0.0095(2) 0.0229(14) Uani 1 1 d . . . . .
O4 O 0.5864(11) -0.0046(10) 0.0489(2) 0.0249(15) Uani 1 1 d . . . . .
O5 O 0.3337(11) 0.6007(10) 0.0233(2) 0.0213(14) Uani 1 1 d D . . . .
H5B H 0.328(19) 0.687(12) 0.045(3) 0.032 Uiso 1 1 d D 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
Mn1 O2 2.137(6) 1_455 ?
Mn1 O5 2.156(6) 3_665 ?
Mn1 O4 2.168(7) . ?
Mn1 O5 2.217(7) . ?
Mn1 O1 2.258(6) . ?
Mn1 O3 2.268(6) 3_655 ?
Mn2 O5 2.097(6) 3_565 ?
Mn2 O5 2.097(6) . ?
Mn2 O3 2.213(6) 3_655 ?
Mn2 O3 2.213(6) 1_465 ?
Mn2 O1 2.266(7) 1_455 ?
Mn2 O1 2.266(7) 3_665 ?
P1 O2 1.502(7) . ?
P1 O1 1.519(6) . ?
P1 C7 1.801(9) . ?
P1 C1 1.809(9) . ?
C1 C6 1.367(14) . ?
C1 C2 1.401(14) . ?
C2 C3 1.362(15) . ?
C3 C4 1.398(18) . ?
C4 C5 1.360(18) . ?
C5 C6 1.394(15) . ?
C7 C8 1.521(12) . ?
C8 C9 1.530(12) . ?
C9 O4 1.248(10) . ?
C9 O3 1.281(11) . ?
O1 Mn2 2.266(7) 1_655 ?
O2 Mn1 2.138(6) 1_655 ?
O3 Mn2 2.213(6) 1_645 ?
O3 Mn1 2.268(6) 3_655 ?
O5 Mn1 2.156(6) 3_665 ?

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 Mn1 O5 161.1(3) 1_455 3_665 ?
O2 Mn1 O4 92.1(3) 1_455 . ?
O5 Mn1 O4 106.7(3) 3_665 . ?
O2 Mn1 O5 85.0(2) 1_455 . ?
O5 Mn1 O5 76.2(3) 3_665 . ?
O4 Mn1 O5 169.1(3) . . ?
O2 Mn1 O1 103.2(2) 1_455 . ?
O5 Mn1 O1 79.7(2) 3_665 . ?
O4 Mn1 O1 88.2(2) . . ?
O5 Mn1 O1 102.7(2) . . ?
O2 Mn1 O3 93.4(2) 1_455 3_655 ?
O5 Mn1 O3 84.8(2) 3_665 3_655 ?
O4 Mn1 O3 90.2(2) . 3_655 ?
O5 Mn1 O3 79.5(2) . 3_655 ?
O1 Mn1 O3 163.3(2) . 3_655 ?
O5 Mn2 O5 180.0 3_565 . ?
O5 Mn2 O3 96.6(2) 3_565 3_655 ?
O5 Mn2 O3 83.4(2) . 3_655 ?
O5 Mn2 O3 83.4(2) 3_565 1_465 ?
O5 Mn2 O3 96.6(2) . 1_465 ?
O3 Mn2 O3 180.0(3) 3_655 1_465 ?
O5 Mn2 O1 80.8(2) 3_565 1_455 ?
O5 Mn2 O1 99.2(2) . 1_455 ?
O3 Mn2 O1 90.1(2) 3_655 1_455 ?
O3 Mn2 O1 89.9(2) 1_465 1_455 ?
O5 Mn2 O1 99.2(2) 3_565 3_665 ?
O5 Mn2 O1 80.8(2) . 3_665 ?
O3 Mn2 O1 89.9(2) 3_655 3_665 ?
O3 Mn2 O1 90.1(2) 1_465 3_665 ?
O1 Mn2 O1 180.0(4) 1_455 3_665 ?
O2 P1 O1 115.6(4) . . ?
O2 P1 C7 108.7(4) . . ?
O1 P1 C7 110.1(4) . . ?
O2 P1 C1 107.7(4) . . ?
O1 P1 C1 108.2(4) . . ?
C7 P1 C1 106.2(4) . . ?
C6 C1 C2 119.0(9) . . ?
C6 C1 P1 120.5(8) . . ?
C2 C1 P1 120.5(8) . . ?
C3 C2 C1 119.7(11) . . ?
C2 C3 C4 120.8(12) . . ?
C5 C4 C3 119.7(11) . . ?
C4 C5 C6 119.5(11) . . ?
C1 C6 C5 121.3(11) . . ?
C8 C7 P1 111.6(6) . . ?
C7 C8 C9 114.6(8) . . ?
O4 C9 O3 123.3(8) . . ?
O4 C9 C8 120.1(8) . . ?
O3 C9 C8 116.5(7) . . ?
P1 O1 Mn1 134.0(4) . . ?
P1 O1 Mn2 123.4(4) . 1_655 ?
Mn1 O1 Mn2 95.4(2) . 1_655 ?
P1 O2 Mn1 135.7(4) . 1_655 ?
C9 O3 Mn2 134.8(6) . 1_645 ?
C9 O3 Mn1 121.1(5) . 3_655 ?
Mn2 O3 Mn1 93.1(2) 1_645 3_655 ?
C9 O4 Mn1 132.3(6) . . ?
Mn2 O5 Mn1 103.8(3) . 3_665 ?
Mn2 O5 Mn1 97.8(3) . . ?
Mn1 O5 Mn1 103.8(3) 3_665 . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.191

