# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mn
_database_code_depnum_ccdc_archive 'CCDC 1565561'
_audit_update_record             
;
2017-07-29 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_audit_creation_date             2017-06-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.03(C90 H116.93 Mn18 N18 O90 P18)'
_chemical_formula_sum            'C2.50 H4.25 Mn0.50 N0.50 O2.75 P0.50'
_chemical_formula_weight         128.24
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.9848(19)
_cell_length_b                   28.9848(19)
_cell_length_c                   5.5266(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4021.0(7)
_cell_formula_units_Z            36
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0679 after correction.
The Ratio of minimum to maximum transmission is 0.8358.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2330
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            8289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.041
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1475
_reflns_number_total             1763
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.354
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+52.8081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C2')
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
3. Others
 Sof(C2')=Sof(H2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(H5')=1-
 FVAR(1)
 Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Ternary CH refined with riding coordinates:
 C1(H1)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C2'(H2'), C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.81092(3) 0.84783(3) 0.16584(14) 0.0192(3) Uani 1 1 d . . . . .
P1 P 0.53961(5) 0.71336(5) 0.3426(2) 0.0142(3) Uani 1 1 d . . . . .
N1 N 0.7208(2) 0.7924(2) 0.1958(10) 0.0305(12) Uani 1 1 d . . . . .
O1 O 0.52701(16) 0.75777(15) 0.3068(7) 0.0227(9) Uani 1 1 d . . . . .
O2 O 0.51109(16) 0.66868(15) 0.1632(7) 0.0260(9) Uani 1 1 d . . . . .
O3 O 0.53200(15) 0.69492(14) 0.6058(6) 0.0210(8) Uani 1 1 d . . . . .
O1W O 0.8031(2) 0.8878(2) -0.1488(8) 0.0465(14) Uani 1 1 d . . . . .
H1WA H 0.8316 0.9012 -0.2359 0.070 Uiso 1 1 d GR . . . .
H1WB H 0.7977 0.9135 -0.1041 0.070 Uiso 1 1 d GR . . . .
O2W O 0.9043(3) 0.9145(3) 0.1300(17) 0.093(3) Uani 1 1 d . . . . .
C1 C 0.6108(2) 0.7425(2) 0.2839(9) 0.0189(11) Uani 1 1 d . . . . .
H1 H 0.6133 0.7136 0.2053 0.023 Uiso 0.496(6) 1 calc R . P A 1
C2 C 0.6357(5) 0.7852(5) 0.115(2) 0.0260(18) Uani 0.496(6) 1 d . . P A 1
H2 H 0.6157 0.7976 0.0365 0.031 Uiso 0.496(6) 1 calc R . P A 1
C2' C 0.6317(5) 0.7502(5) 0.055(2) 0.0260(18) Uani 0.504(6) 1 d . . P A 2
H2' H 0.6094 0.7392 -0.0792 0.031 Uiso 0.504(6) 1 calc R . P A 2
C3 C 0.6896(5) 0.8082(5) 0.069(2) 0.0265(19) Uani 0.496(6) 1 d . . P A 1
H3 H 0.7051 0.8346 -0.0487 0.032 Uiso 0.496(6) 1 calc R . P A 1
C3' C 0.6863(5) 0.7746(5) 0.025(2) 0.0265(19) Uani 0.504(6) 1 d . . P A 2
H3' H 0.6990 0.7783 -0.1322 0.032 Uiso 0.504(6) 1 calc R . P A 2
C4 C 0.7001(6) 0.7813(6) 0.432(3) 0.037(2) Uani 0.496(6) 1 d . . P A 1
H4 H 0.7234 0.7908 0.5630 0.044 Uiso 0.496(6) 1 calc R . P A 1
C4' C 0.6967(5) 0.7532(6) 0.341(2) 0.037(2) Uani 0.504(6) 1 d . . P A 2
H4' H 0.7167 0.7399 0.4130 0.044 Uiso 0.504(6) 1 calc R . P A 2
C5 C 0.6450(5) 0.7559(6) 0.475(2) 0.031(2) Uani 0.496(6) 1 d . . P A 1
H5 H 0.6319 0.7483 0.6328 0.037 Uiso 0.496(6) 1 calc R . P A 1
C5' C 0.6442(5) 0.7294(6) 0.399(2) 0.031(2) Uani 0.504(6) 1 d . . P A 2
H5' H 0.6308 0.7036 0.5202 0.037 Uiso 0.504(6) 1 calc R . 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
Mn1 N1 2.288(5) . ?
Mn1 O1 2.129(4) 16_665 ?
Mn1 O2 2.080(4) 6_565 ?
Mn1 O3 2.100(4) 6_564 ?
Mn1 O1W 2.163(4) . ?
Mn1 O2W 2.422(7) . ?
P1 O1 1.517(4) . ?
P1 O2 1.508(4) . ?
P1 O3 1.527(4) . ?
P1 C1 1.826(6) . ?
N1 C3 1.392(14) . ?
N1 C3' 1.281(13) . ?
N1 C4 1.408(15) . ?
N1 C4' 1.278(15) . ?
O1 Mn1 2.129(4) 16_665 ?
O2 Mn1 2.080(4) 8_654 ?
O3 Mn1 2.100(4) 8_655 ?
C1 C2 1.423(13) . ?
C1 C2' 1.372(12) . ?
C1 C5 1.368(14) . ?
C1 C5' 1.365(14) . ?
C2 C3 1.380(17) . ?
C2' C3' 1.382(16) . ?
C4 C5 1.404(19) . ?
C4' C5' 1.358(19) . ?

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
N1 Mn1 O2W 173.6(2) . . ?
O1 Mn1 N1 91.33(17) 16_665 . ?
O1 Mn1 O1W 83.86(16) 16_665 . ?
O1 Mn1 O2W 83.5(2) 16_665 . ?
O2 Mn1 N1 92.11(18) 6_565 . ?
O2 Mn1 O1 87.36(15) 6_565 16_665 ?
O2 Mn1 O3 98.16(15) 6_565 6_564 ?
O2 Mn1 O1W 170.14(17) 6_565 . ?
O2 Mn1 O2W 91.4(3) 6_565 . ?
O3 Mn1 N1 99.37(17) 6_564 . ?
O3 Mn1 O1 167.73(16) 6_564 16_665 ?
O3 Mn1 O1W 89.63(16) 6_564 . ?
O3 Mn1 O2W 85.4(2) 6_564 . ?
O1W Mn1 N1 92.6(2) . . ?
O1W Mn1 O2W 83.2(3) . . ?
O1 P1 O3 111.5(2) . . ?
O1 P1 C1 106.2(2) . . ?
O2 P1 O1 112.5(2) . . ?
O2 P1 O3 113.9(2) . . ?
O2 P1 C1 106.8(2) . . ?
O3 P1 C1 105.3(2) . . ?
C3 N1 Mn1 115.8(6) . . ?
C3 N1 C4 105.8(8) . . ?
C3' N1 Mn1 128.1(6) . . ?
C4 N1 Mn1 115.7(7) . . ?
C4' N1 Mn1 126.4(7) . . ?
C4' N1 C3' 97.7(9) . . ?
P1 O1 Mn1 141.4(2) . 16_665 ?
P1 O2 Mn1 159.6(3) . 8_654 ?
P1 O3 Mn1 143.0(2) . 8_655 ?
C2 C1 P1 118.9(6) . . ?
C2' C1 P1 123.0(6) . . ?
C5 C1 P1 119.0(7) . . ?
C5 C1 C2 106.2(8) . . ?
C5' C1 P1 125.7(7) . . ?
C5' C1 C2' 99.1(8) . . ?
C3 C2 C1 120.2(10) . . ?
C1 C2' C3' 119.5(10) . . ?
C2 C3 N1 120.7(10) . . ?
N1 C3' C2' 125.6(10) . . ?
C5 C4 N1 121.3(12) . . ?
N1 C4' C5' 125.2(13) . . ?
C1 C5 C4 119.4(12) . . ?
C4' C5' C1 121.2(12) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
