# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_p
_database_code_depnum_ccdc_archive 'CCDC 1423562'
_audit_update_record             
;
2015-09-11 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H90 Mn8 N8 O28'
_chemical_formula_weight         2219.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0134(7)
_cell_length_b                   14.8016(7)
_cell_length_c                   15.2457(6)
_cell_angle_alpha                105.689(5)
_cell_angle_beta                 113.922(4)
_cell_angle_gamma                103.178(5)
_cell_volume                     2570.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1134
_exptl_absorpt_coefficient_mu    8.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_T_max  0.6795
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18731
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         60.00
_reflns_number_total             7272
_reflns_number_gt                4437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7272
_refine_ls_number_parameters     626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_restrained_S_all      0.888
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.38344(8) 0.54455(6) 0.24487(7) 0.0329(2) Uani 1 1 d . . .
Mn2 Mn 0.54463(8) 0.48862(6) 0.09497(7) 0.0306(2) Uani 1 1 d . . .
Mn3 Mn 0.27347(8) 0.49435(6) -0.01405(7) 0.0337(2) Uani 1 1 d . . .
Mn4 Mn 0.52041(8) 0.69590(6) 0.17533(7) 0.0329(2) Uani 1 1 d . . .
O1 O 0.7206(3) 0.6203(3) 0.1400(3) 0.0372(9) Uani 1 1 d . . .
O1W O 0.1065(3) 0.4608(3) -0.0335(3) 0.0434(10) Uani 1 1 d . . .
H1WA H 0.0799 0.5059 -0.0419 0.065 Uiso 1 1 d R . .
H1WB H 0.1007 0.4538 0.0179 0.065 Uiso 1 1 d R . .
O2 O 0.6802(4) 0.7551(3) 0.1934(3) 0.0451(11) Uani 1 1 d . . .
O3 O 0.2362(3) 0.5800(3) -0.1055(3) 0.0420(10) Uani 1 1 d . . .
O4 O 0.3555(3) 0.5717(3) -0.1674(3) 0.0368(9) Uani 1 1 d . . .
O5 O 0.4725(4) 0.6896(3) 0.3773(3) 0.0445(11) Uani 1 1 d . . .
O6 O 0.5730(4) 0.7910(3) 0.3337(3) 0.0449(10) Uani 1 1 d . . .
O7 O 0.2388(4) 0.5180(3) 0.2546(3) 0.0480(11) Uani 1 1 d . . .
O8 O 0.0636(4) 0.4786(3) 0.1302(3) 0.0504(11) Uani 1 1 d . . .
O9 O 0.3436(3) 0.6209(3) 0.1388(3) 0.0335(9) Uani 1 1 d . . .
O10 O 0.5493(3) 0.5678(3) 0.2242(3) 0.0318(9) Uani 1 1 d . . .
O11 O 0.4563(3) 0.5558(2) 0.0331(3) 0.0284(8) Uani 1 1 d . . .
O12 O 0.3012(3) 0.4162(3) 0.0886(3) 0.0344(9) Uani 1 1 d . . .
O13 O 0.4167(3) 0.3437(3) 0.0631(3) 0.0395(10) Uani 1 1 d . . .
N1 N 0.4863(4) 0.4753(3) 0.3331(4) 0.0383(12) Uani 1 1 d . . .
N2 N 0.5978(4) 0.5101(3) 0.3576(4) 0.0374(12) Uani 1 1 d . . .
N3 N 0.4314(4) 0.7879(3) 0.1147(4) 0.0393(12) Uani 1 1 d . . .
N4 N 0.3258(4) 0.7616(3) 0.1021(4) 0.0395(12) Uani 1 1 d . . .
C1 C 0.7420(5) 0.7155(4) 0.1725(4) 0.0347(14) Uani 1 1 d . . .
C2 C 0.8492(5) 0.7856(4) 0.1886(4) 0.0380(14) Uani 1 1 d . . .
C3 C 0.8598(6) 0.8817(5) 0.1916(5) 0.0557(18) Uani 1 1 d . . .
H3 H 0.7977 0.9021 0.1802 0.067 Uiso 1 1 calc R . .
C4 C 0.9609(6) 0.9486(5) 0.2113(6) 0.068(2) Uani 1 1 d . . .
H4 H 0.9671 1.0137 0.2108 0.082 Uiso 1 1 calc R . .
C5 C 1.0517(6) 0.9202(6) 0.2315(6) 0.065(2) Uani 1 1 d . . .
H5 H 1.1218 0.9670 0.2481 0.078 Uiso 1 1 calc R . .
C6 C 1.0421(6) 0.8247(6) 0.2279(6) 0.0599(19) Uani 1 1 d . . .
H6 H 1.1052 0.8056 0.2416 0.072 Uiso 1 1 calc R . .
C7 C 0.9400(5) 0.7562(5) 0.2044(5) 0.0468(16) Uani 1 1 d . . .
H7 H 0.9323 0.6892 0.1992 0.056 Uiso 1 1 calc R . .
C8 C 0.3352(5) 0.3422(4) 0.0789(4) 0.0343(14) Uani 1 1 d . . .
C9 C 0.2739(5) 0.2525(4) 0.0876(4) 0.0360(14) Uani 1 1 d . . .
C10 C 0.3168(6) 0.1776(4) 0.0965(5) 0.0476(17) Uani 1 1 d . . .
H10 H 0.3863 0.1838 0.0976 0.057 Uiso 1 1 calc R . .
C11 C 0.2575(7) 0.0935(5) 0.1037(5) 0.061(2) Uani 1 1 d . . .
H11 H 0.2859 0.0416 0.1084 0.073 Uiso 1 1 calc R . .
C12 C 0.1565(6) 0.0849(5) 0.1042(6) 0.065(2) Uani 1 1 d . . .
H12 H 0.1162 0.0274 0.1093 0.078 Uiso 1 1 calc R . .
C13 C 0.1164(6) 0.1595(5) 0.0972(6) 0.067(2) Uani 1 1 d . . .
H13 H 0.0481 0.1541 0.0984 0.080 Uiso 1 1 calc R . .
C14 C 0.1729(5) 0.2428(5) 0.0884(5) 0.0495(17) Uani 1 1 d . . .
H14 H 0.1431 0.2938 0.0829 0.059 Uiso 1 1 calc R . .
C15 C 0.2839(5) 0.6041(4) -0.1546(4) 0.0367(14) Uani 1 1 d . . .
C16 C 0.2568(6) 0.6793(4) -0.1988(5) 0.0435(16) Uani 1 1 d . . .
C17 C 0.3322(7) 0.7332(5) -0.2217(5) 0.0568(19) Uani 1 1 d . . .
H17 H 0.3967 0.7183 -0.2146 0.068 Uiso 1 1 calc R . .
C18 C 0.3123(8) 0.8082(6) -0.2549(6) 0.074(2) Uani 1 1 d . . .
H18 H 0.3651 0.8469 -0.2679 0.089 Uiso 1 1 calc R . .
C19 C 0.2176(9) 0.8276(6) -0.2692(7) 0.088(3) Uani 1 1 d . . .
H19 H 0.2055 0.8801 -0.2914 0.106 Uiso 1 1 calc R . .
C20 C 0.1390(9) 0.7714(6) -0.2515(6) 0.081(3) Uani 1 1 d . . .
H20 H 0.0716 0.7831 -0.2646 0.097 Uiso 1 1 calc R . .
C21 C 0.1595(6) 0.6985(5) -0.2150(5) 0.0537(18) Uani 1 1 d . . .
H21 H 0.1071 0.6610 -0.2007 0.064 Uiso 1 1 calc R . .
C22 C 0.1436(5) 0.5248(4) 0.2228(5) 0.0402(15) Uani 1 1 d . . .
C23 C 0.1286(6) 0.5933(5) 0.3049(5) 0.0444(16) Uani 1 1 d . . .
C24 C 0.0234(6) 0.5713(6) 0.2977(5) 0.0549(18) Uani 1 1 d . . .
H24 H -0.0398 0.5144 0.2391 0.066 Uiso 1 1 calc R . .
C25 C 0.0097(7) 0.6317(7) 0.3753(6) 0.074(2) Uani 1 1 d . . .
H25 H -0.0617 0.6150 0.3719 0.089 Uiso 1 1 calc R . .
C26 C 0.1018(9) 0.7165(8) 0.4576(7) 0.092(3) Uani 1 1 d . . .
H26 H 0.0928 0.7595 0.5099 0.111 Uiso 1 1 calc R . .
C27 C 0.2070(8) 0.7399(7) 0.4650(6) 0.079(3) Uani 1 1 d . . .
H27 H 0.2697 0.7987 0.5214 0.095 Uiso 1 1 calc R . .
C28 C 0.2189(6) 0.6759(5) 0.3886(5) 0.0585(19) Uani 1 1 d . . .
H28 H 0.2914 0.6896 0.3944 0.070 Uiso 1 1 calc R . .
C29 C 0.5353(5) 0.7756(4) 0.3931(4) 0.0379(15) Uani 1 1 d . . .
C30 C 0.5686(5) 0.8640(4) 0.4912(5) 0.0400(15) Uani 1 1 d . . .
C31 C 0.5408(6) 0.8495(5) 0.5640(5) 0.0490(17) Uani 1 1 d . . .
H31 H 0.5027 0.7824 0.5537 0.059 Uiso 1 1 calc R . .
C32 C 0.5670(7) 0.9301(5) 0.6517(5) 0.062(2) Uani 1 1 d . . .
H32 H 0.5463 0.9187 0.7010 0.074 Uiso 1 1 calc R . .
C33 C 0.6230(6) 1.0266(5) 0.6677(5) 0.061(2) Uani 1 1 d . . .
H33 H 0.6424 1.0824 0.7289 0.073 Uiso 1 1 calc R . .
C34 C 0.6511(6) 1.0433(5) 0.5959(5) 0.058(2) Uani 1 1 d . . .
H34 H 0.6892 1.1107 0.6069 0.069 Uiso 1 1 calc R . .
C35 C 0.6243(5) 0.9621(4) 0.5073(5) 0.0428(15) Uani 1 1 d . . .
H35 H 0.6442 0.9737 0.4576 0.051 Uiso 1 1 calc R . .
C36 C 0.5439(6) 0.8964(5) 0.0671(6) 0.061(2) Uani 1 1 d . . .
H36A H 0.5988 0.9570 0.1318 0.091 Uiso 1 1 calc R . .
H36B H 0.5244 0.9146 0.0067 0.091 Uiso 1 1 calc R . .
H36C H 0.5769 0.8451 0.0594 0.091 Uiso 1 1 calc R . .
C37 C 0.4392(5) 0.8542(4) 0.0724(5) 0.0409(15) Uani 1 1 d . . .
C38 C 0.3393(6) 0.8707(4) 0.0328(5) 0.0470(17) Uani 1 1 d . . .
H38 H 0.3238 0.9151 -0.0012 0.056 Uiso 1 1 calc R . .
C39 C 0.2678(6) 0.8105(4) 0.0524(5) 0.0429(16) Uani 1 1 d . . .
C40 C 0.1484(6) 0.7925(5) 0.0253(5) 0.0572(18) Uani 1 1 d . . .
H40A H 0.1016 0.7199 -0.0170 0.086 Uiso 1 1 calc R . .
H40B H 0.1206 0.8314 -0.0149 0.086 Uiso 1 1 calc R . .
H40C H 0.1444 0.8142 0.0899 0.086 Uiso 1 1 calc R . .
C41 C 0.2931(5) 0.6909(4) 0.1474(5) 0.0382(14) Uani 1 1 d . . .
H41A H 0.3183 0.7294 0.2222 0.046 Uiso 1 1 calc R . .
H41B H 0.2099 0.6552 0.1091 0.046 Uiso 1 1 calc R . .
C42 C 0.6359(5) 0.5870(4) 0.3230(4) 0.0382(14) Uani 1 1 d . . .
H42A H 0.6555 0.6555 0.3739 0.046 Uiso 1 1 calc R . .
H42B H 0.7041 0.5848 0.3190 0.046 Uiso 1 1 calc R . .
C43 C 0.7843(5) 0.5022(5) 0.4643(5) 0.0546(18) Uani 1 1 d . . .
H43A H 0.7993 0.4884 0.4056 0.082 Uiso 1 1 calc R . .
H43B H 0.8106 0.4621 0.5036 0.082 Uiso 1 1 calc R . .
H43C H 0.8245 0.5747 0.5110 0.082 Uiso 1 1 calc R . .
C44 C 0.6595(5) 0.4738(5) 0.4226(5) 0.0447(16) Uani 1 1 d . . .
C45 C 0.4803(5) 0.4140(4) 0.3833(5) 0.0432(15) Uani 1 1 d . . .
C46 C 0.3691(6) 0.3599(5) 0.3721(5) 0.0534(18) Uani 1 1 d . . .
H46A H 0.3171 0.3929 0.3463 0.080 Uiso 1 1 calc R . .
H46B H 0.3802 0.3622 0.4405 0.080 Uiso 1 1 calc R . .
H46C H 0.3372 0.2889 0.3221 0.080 Uiso 1 1 calc R . .
C47 C 0.5839(6) 0.4116(5) 0.4386(5) 0.0510(17) Uani 1 1 d . . .
H47 H 0.6009 0.3740 0.4804 0.061 Uiso 1 1 calc R . .


_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 O7 2.049(4) . ?
Mn1 O5 2.153(4) . ?
Mn1 O9 2.179(4) . ?
Mn1 N1 2.187(5) . ?
Mn1 O12 2.222(4) . ?
Mn1 O10 2.431(4) . ?
Mn1 Mn4 3.2865(12) . ?
Mn1 Mn3 3.3863(13) . ?
Mn2 O11 1.878(3) 2_665 ?
Mn2 O11 1.879(4) . ?
Mn2 O4 1.956(4) 2_665 ?
Mn2 O10 1.967(3) . ?
Mn2 O13 2.242(4) . ?
Mn2 O1 2.462(4) . ?
Mn2 Mn2 2.8011(17) 2_665 ?
Mn2 Mn4 3.1319(12) . ?
Mn2 Mn3 3.5086(13) . ?
Mn3 O3 2.119(4) . ?
Mn3 O12 2.151(4) . ?
Mn3 O1W 2.153(4) . ?
Mn3 O9 2.202(4) . ?
Mn3 O11 2.236(4) . ?
Mn3 O1 2.238(4) 2_665 ?
Mn4 O2 2.081(4) . ?
Mn4 O6 2.145(4) . ?
Mn4 N3 2.187(5) . ?
Mn4 O11 2.225(3) . ?
Mn4 O9 2.230(4) . ?
Mn4 O10 2.276(4) . ?
O1 C1 1.276(7) . ?
O1 Mn3 2.238(4) 2_665 ?
O2 C1 1.244(7) . ?
O3 C15 1.255(7) . ?
O4 C15 1.265(7) . ?
O4 Mn2 1.956(4) 2_665 ?
O5 C29 1.266(7) . ?
O6 C29 1.263(7) . ?
O7 C22 1.260(7) . ?
O8 C22 1.250(7) . ?
O9 C41 1.387(6) . ?
O10 C42 1.397(7) . ?
O11 Mn2 1.878(3) 2_665 ?
O12 C8 1.288(7) . ?
O13 C8 1.256(7) . ?
N1 C45 1.345(7) . ?
N1 N2 1.379(7) . ?
N2 C44 1.350(8) . ?
N2 C42 1.461(7) . ?
N3 C37 1.321(7) . ?
N3 N4 1.358(7) . ?
N4 C39 1.350(7) . ?
N4 C41 1.488(7) . ?
C1 C2 1.499(8) . ?
C2 C3 1.382(9) . ?
C2 C7 1.389(8) . ?
C3 C4 1.390(9) . ?
C4 C5 1.374(10) . ?
C5 C6 1.372(10) . ?
C6 C7 1.389(9) . ?
C8 C9 1.479(8) . ?
C9 C10 1.389(8) . ?
C9 C14 1.395(8) . ?
C10 C11 1.388(9) . ?
C11 C12 1.395(10) . ?
C12 C13 1.359(10) . ?
C13 C14 1.376(9) . ?
C15 C16 1.492(8) . ?
C16 C21 1.393(9) . ?
C16 C17 1.394(9) . ?
C17 C18 1.378(10) . ?
C18 C19 1.365(12) . ?
C19 C20 1.387(13) . ?
C20 C21 1.377(10) . ?
C22 C23 1.504(8) . ?
C23 C28 1.366(9) . ?
C23 C24 1.386(9) . ?
C24 C25 1.388(9) . ?
C25 C26 1.383(12) . ?
C26 C27 1.384(12) . ?
C27 C28 1.386(10) . ?
C29 C30 1.505(8) . ?
C30 C31 1.367(8) . ?
C30 C35 1.382(8) . ?
C31 C32 1.373(9) . ?
C32 C33 1.365(10) . ?
C33 C34 1.366(10) . ?
C34 C35 1.384(8) . ?
C36 C37 1.502(9) . ?
C37 C38 1.391(9) . ?
C38 C39 1.367(9) . ?
C39 C40 1.490(9) . ?
C43 C44 1.503(9) . ?
C44 C47 1.384(9) . ?
C45 C47 1.366(9) . ?
C45 C46 1.496(9) . ?

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 Mn1 O5 93.33(17) . . ?
O7 Mn1 O9 97.65(16) . . ?
O5 Mn1 O9 89.83(15) . . ?
O7 Mn1 N1 109.03(18) . . ?
O5 Mn1 N1 92.21(17) . . ?
O9 Mn1 N1 153.07(17) . . ?
O7 Mn1 O12 94.00(16) . . ?
O5 Mn1 O12 166.54(15) . . ?
O9 Mn1 O12 78.01(13) . . ?
N1 Mn1 O12 96.05(16) . . ?
O7 Mn1 O10 176.85(15) . . ?
O5 Mn1 O10 89.79(14) . . ?
O9 Mn1 O10 81.89(13) . . ?
N1 Mn1 O10 71.27(15) . . ?
O12 Mn1 O10 82.85(13) . . ?
O7 Mn1 Mn4 136.84(12) . . ?
O5 Mn1 Mn4 74.89(11) . . ?
O9 Mn1 Mn4 42.41(10) . . ?
N1 Mn1 Mn4 112.72(13) . . ?
O12 Mn1 Mn4 92.08(10) . . ?
O10 Mn1 Mn4 43.81(8) . . ?
O7 Mn1 Mn3 99.92(13) . . ?
O5 Mn1 Mn3 128.79(11) . . ?
O9 Mn1 Mn3 39.63(9) . . ?
N1 Mn1 Mn3 128.00(13) . . ?
O12 Mn1 Mn3 38.51(9) . . ?
O10 Mn1 Mn3 77.72(9) . . ?
Mn4 Mn1 Mn3 61.78(3) . . ?
O11 Mn2 O11 83.56(16) 2_665 . ?
O11 Mn2 O4 98.48(16) 2_665 2_665 ?
O11 Mn2 O4 175.88(17) . 2_665 ?
O11 Mn2 O10 165.25(15) 2_665 . ?
O11 Mn2 O10 84.94(15) . . ?
O4 Mn2 O10 92.46(16) 2_665 . ?
O11 Mn2 O13 97.28(15) 2_665 . ?
O11 Mn2 O13 103.73(15) . . ?
O4 Mn2 O13 79.62(15) 2_665 . ?
O10 Mn2 O13 94.39(15) . . ?
O11 Mn2 O1 79.69(14) 2_665 . ?
O11 Mn2 O1 92.10(14) . . ?
O4 Mn2 O1 84.77(15) 2_665 . ?
O10 Mn2 O1 91.56(14) . . ?
O13 Mn2 O1 163.50(14) . . ?
O11 Mn2 Mn2 41.79(11) 2_665 2_665 ?
O11 Mn2 Mn2 41.77(10) . 2_665 ?
O4 Mn2 Mn2 140.15(12) 2_665 2_665 ?
O10 Mn2 Mn2 126.09(12) . 2_665 ?
O13 Mn2 Mn2 104.13(11) . 2_665 ?
O1 Mn2 Mn2 84.53(10) . 2_665 ?
O11 Mn2 Mn4 119.20(11) 2_665 . ?
O11 Mn2 Mn4 44.53(10) . . ?
O4 Mn2 Mn4 131.70(12) 2_665 . ?
O10 Mn2 Mn4 46.39(10) . . ?
O13 Mn2 Mn4 120.30(11) . . ?
O1 Mn2 Mn4 74.46(9) . . ?
Mn2 Mn2 Mn4 81.31(4) 2_665 . ?
O11 Mn2 Mn3 95.19(11) 2_665 . ?
O11 Mn2 Mn3 34.69(11) . . ?
O4 Mn2 Mn3 147.89(12) 2_665 . ?
O10 Mn2 Mn3 80.38(11) . . ?
O13 Mn2 Mn3 69.89(11) . . ?
O1 Mn2 Mn3 126.38(10) . . ?
Mn2 Mn2 Mn3 60.60(4) 2_665 . ?
Mn4 Mn2 Mn3 61.83(3) . . ?
O3 Mn3 O12 172.71(16) . . ?
O3 Mn3 O1W 88.08(16) . . ?
O12 Mn3 O1W 86.57(16) . . ?
O3 Mn3 O9 96.04(14) . . ?
O12 Mn3 O9 79.04(13) . . ?
O1W Mn3 O9 90.21(14) . . ?
O3 Mn3 O11 91.49(15) . . ?
O12 Mn3 O11 92.80(14) . . ?
O1W Mn3 O11 168.94(14) . . ?
O9 Mn3 O11 78.83(13) . . ?
O3 Mn3 O1 91.03(15) . 2_665 ?
O12 Mn3 O1 95.62(14) . 2_665 ?
O1W Mn3 O1 113.03(14) . 2_665 ?
O9 Mn3 O1 155.95(15) . 2_665 ?
O11 Mn3 O1 78.03(13) . 2_665 ?
O3 Mn3 Mn1 135.17(11) . . ?
O12 Mn3 Mn1 40.03(9) . . ?
O1W Mn3 Mn1 90.44(11) . . ?
O9 Mn3 Mn1 39.15(9) . . ?
O11 Mn3 Mn1 82.08(9) . . ?
O1 Mn3 Mn1 129.96(11) 2_665 . ?
O3 Mn3 Mn2 119.13(12) . . ?
O12 Mn3 Mn2 66.03(11) . . ?
O1W Mn3 Mn2 152.60(11) . . ?
O9 Mn3 Mn2 84.04(10) . . ?
O11 Mn3 Mn2 28.56(9) . . ?
O1 Mn3 Mn2 72.48(10) 2_665 . ?
Mn1 Mn3 Mn2 68.39(3) . . ?
O2 Mn4 O6 93.48(16) . . ?
O2 Mn4 N3 105.33(17) . . ?
O6 Mn4 N3 91.27(17) . . ?
O2 Mn4 O11 95.57(14) . . ?
O6 Mn4 O11 159.61(15) . . ?
N3 Mn4 O11 103.84(16) . . ?
O2 Mn4 O9 173.86(15) . . ?
O6 Mn4 O9 92.65(15) . . ?
N3 Mn4 O9 74.95(16) . . ?
O11 Mn4 O9 78.48(13) . . ?
O2 Mn4 O10 95.10(15) . . ?
O6 Mn4 O10 90.55(14) . . ?
N3 Mn4 O10 159.34(16) . . ?
O11 Mn4 O10 70.49(12) . . ?
O9 Mn4 O10 84.41(13) . . ?
O2 Mn4 Mn2 82.73(11) . . ?
O6 Mn4 Mn2 127.78(12) . . ?
N3 Mn4 Mn2 140.08(13) . . ?
O11 Mn4 Mn2 36.31(9) . . ?
O9 Mn4 Mn2 93.16(9) . . ?
O10 Mn4 Mn2 38.75(9) . . ?
O2 Mn4 Mn1 140.47(12) . . ?
O6 Mn4 Mn1 76.81(11) . . ?
N3 Mn4 Mn1 113.01(13) . . ?
O11 Mn4 Mn1 84.62(9) . . ?
O9 Mn4 Mn1 41.23(9) . . ?
O10 Mn4 Mn1 47.68(9) . . ?
Mn2 Mn4 Mn1 74.26(3) . . ?
C1 O1 Mn3 135.9(4) . 2_665 ?
C1 O1 Mn2 124.9(4) . . ?
Mn3 O1 Mn2 87.08(12) 2_665 . ?
C1 O2 Mn4 133.2(4) . . ?
C15 O3 Mn3 127.2(4) . . ?
C15 O4 Mn2 134.4(4) . 2_665 ?
C29 O5 Mn1 132.7(4) . . ?
C29 O6 Mn4 129.9(4) . . ?
C22 O7 Mn1 146.1(4) . . ?
C41 O9 Mn1 123.0(3) . . ?
C41 O9 Mn3 119.8(3) . . ?
Mn1 O9 Mn3 101.23(14) . . ?
C41 O9 Mn4 110.9(3) . . ?
Mn1 O9 Mn4 96.36(15) . . ?
Mn3 O9 Mn4 101.28(15) . . ?
C42 O10 Mn2 120.9(3) . . ?
C42 O10 Mn4 121.8(3) . . ?
Mn2 O10 Mn4 94.86(14) . . ?
C42 O10 Mn1 103.9(3) . . ?
Mn2 O10 Mn1 123.27(17) . . ?
Mn4 O10 Mn1 88.51(13) . . ?
Mn2 O11 Mn2 96.44(16) 2_665 . ?
Mn2 O11 Mn4 141.39(18) 2_665 . ?
Mn2 O11 Mn4 99.16(15) . . ?
Mn2 O11 Mn3 103.66(15) 2_665 . ?
Mn2 O11 Mn3 116.75(17) . . ?
Mn4 O11 Mn3 100.38(13) . . ?
C8 O12 Mn3 124.8(3) . . ?
C8 O12 Mn1 119.6(3) . . ?
Mn3 O12 Mn1 101.46(14) . . ?
C8 O13 Mn2 122.1(3) . . ?
C45 N1 N2 104.6(5) . . ?
C45 N1 Mn1 140.0(4) . . ?
N2 N1 Mn1 114.9(3) . . ?
C44 N2 N1 111.8(5) . . ?
C44 N2 C42 129.1(5) . . ?
N1 N2 C42 118.7(4) . . ?
C37 N3 N4 105.3(5) . . ?
C37 N3 Mn4 140.9(4) . . ?
N4 N3 Mn4 113.1(3) . . ?
C39 N4 N3 111.7(5) . . ?
C39 N4 C41 130.0(5) . . ?
N3 N4 C41 118.2(5) . . ?
O2 C1 O1 124.4(5) . . ?
O2 C1 C2 117.0(5) . . ?
O1 C1 C2 118.6(6) . . ?
C3 C2 C7 119.5(6) . . ?
C3 C2 C1 120.1(6) . . ?
C7 C2 C1 120.4(5) . . ?
C2 C3 C4 120.2(7) . . ?
C5 C4 C3 119.7(7) . . ?
C6 C5 C4 120.6(7) . . ?
C5 C6 C7 119.9(7) . . ?
C2 C7 C6 119.9(6) . . ?
O13 C8 O12 123.1(5) . . ?
O13 C8 C9 119.9(5) . . ?
O12 C8 C9 117.0(5) . . ?
C10 C9 C14 119.1(6) . . ?
C10 C9 C8 120.5(6) . . ?
C14 C9 C8 120.4(5) . . ?
C11 C10 C9 119.6(6) . . ?
C10 C11 C12 120.5(6) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C13 C14 121.1(7) . . ?
C13 C14 C9 120.3(6) . . ?
O3 C15 O4 125.2(5) . . ?
O3 C15 C16 117.5(6) . . ?
O4 C15 C16 117.2(5) . . ?
C21 C16 C17 119.5(6) . . ?
C21 C16 C15 121.5(6) . . ?
C17 C16 C15 119.0(6) . . ?
C18 C17 C16 119.4(8) . . ?
C19 C18 C17 120.8(8) . . ?
C18 C19 C20 120.5(8) . . ?
C21 C20 C19 119.4(9) . . ?
C20 C21 C16 120.3(8) . . ?
O8 C22 O7 124.6(6) . . ?
O8 C22 C23 119.7(6) . . ?
O7 C22 C23 115.7(6) . . ?
C28 C23 C24 119.5(6) . . ?
C28 C23 C22 120.4(6) . . ?
C24 C23 C22 120.1(6) . . ?
C23 C24 C25 120.6(7) . . ?
C26 C25 C24 118.7(8) . . ?
C25 C26 C27 121.2(8) . . ?
C26 C27 C28 118.6(8) . . ?
C23 C28 C27 121.3(7) . . ?
O6 C29 O5 124.5(5) . . ?
O6 C29 C30 118.7(5) . . ?
O5 C29 C30 116.8(5) . . ?
C31 C30 C35 118.8(6) . . ?
C31 C30 C29 120.9(5) . . ?
C35 C30 C29 120.3(5) . . ?
C30 C31 C32 121.2(6) . . ?
C33 C32 C31 119.7(7) . . ?
C32 C33 C34 120.2(6) . . ?
C33 C34 C35 120.1(6) . . ?
C30 C35 C34 120.0(6) . . ?
N3 C37 C38 110.6(5) . . ?
N3 C37 C36 120.3(6) . . ?
C38 C37 C36 129.0(6) . . ?
C39 C38 C37 106.3(5) . . ?
N4 C39 C38 106.0(6) . . ?
N4 C39 C40 122.5(6) . . ?
C38 C39 C40 131.4(6) . . ?
O9 C41 N4 108.8(4) . . ?
O10 C42 N2 109.0(4) . . ?
N2 C44 C47 105.3(6) . . ?
N2 C44 C43 122.9(5) . . ?
C47 C44 C43 131.8(6) . . ?
N1 C45 C47 110.6(6) . . ?
N1 C45 C46 119.6(6) . . ?
C47 C45 C46 129.9(6) . . ?
C45 C47 C44 107.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 307 85 ' '
2 0.034 0.561 0.553 10 1 ' '
3 0.960 0.426 0.437 8 0 ' '
_platon_squeeze_details          ?
