# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_ROD-6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H26 Mn2 N O10, C3 H7 N O, H2 O'
_chemical_formula_sum            'C47 H35 Mn2 N O12'
_chemical_formula_weight         915.64

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9970(2)
_cell_length_b                   25.4831(9)
_cell_length_c                   28.2642(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.712(2)
_cell_angle_gamma                90.00
_cell_volume                     5034.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block-like
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24252
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8870
_reflns_number_gt                5654
_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)+(0.2000P)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         8870
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.1056
_refine_ls_wR_factor_ref         0.3306
_refine_ls_wR_factor_gt          0.3062
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.170
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn -0.79940(13) 0.93068(4) 1.24834(3) 0.0347(3) Uani 1 1 d . . .
Mn1 Mn 0.65369(13) 0.53332(4) 0.73533(3) 0.0389(3) Uani 1 1 d . . .
O3 O 0.8781(6) 0.58410(18) 0.76825(14) 0.0408(10) Uani 1 1 d . . .
O7 O -0.5323(6) 0.89828(16) 1.22233(14) 0.0400(10) Uani 1 1 d . . .
O6 O 0.5392(7) 0.47257(19) 1.20630(16) 0.0502(12) Uani 1 1 d . . .
O4 O 1.1243(7) 0.6215(2) 0.80406(16) 0.0565(14) Uani 1 1 d . . .
O8 O -0.7917(7) 0.8644(2) 1.18867(17) 0.0573(13) Uani 1 1 d . . .
O1 O 0.7958(7) 0.5408(2) 0.66989(17) 0.0610(14) Uani 1 1 d . . .
H1A H 0.7345 0.5236 0.6484 0.092 Uiso 1 1 d R . .
H1B H 0.7989 0.5730 0.6622 0.092 Uiso 1 1 d R . .
O10 O -0.1667(6) 1.01499(19) 0.80837(16) 0.0477(11) Uani 1 1 d . . .
C18 C -0.0093(9) 0.7593(2) 1.0416(2) 0.0365(14) Uani 1 1 d . . .
C16 C 0.0626(9) 0.7862(2) 0.9587(2) 0.0369(14) Uani 1 1 d . . .
O9 O -0.4573(7) 0.9795(2) 0.8014(2) 0.0640(15) Uani 1 1 d . . .
C13 C 0.3554(9) 0.7126(2) 0.9582(2) 0.0368(14) Uani 1 1 d . . .
O5 O 0.8284(8) 0.5026(2) 1.20308(19) 0.0690(16) Uani 1 1 d . . .
C11 C 0.2841(9) 0.6868(3) 1.0422(2) 0.0378(15) Uani 1 1 d . . .
C17 C 0.0963(10) 0.7536(3) 1.0005(3) 0.0528(18) Uani 1 1 d . . .
C37 C -0.6158(10) 0.8682(3) 1.1908(2) 0.0470(17) Uani 1 1 d . . .
C12 C 0.2460(11) 0.7176(3) 0.9990(3) 0.0542(19) Uani 1 1 d . . .
C44 C -0.2861(11) 0.9796(3) 0.8166(2) 0.0498(18) Uani 1 1 d . . .
C8 C 0.5080(11) 0.6749(3) 0.9610(3) 0.060(2) Uani 1 1 d . . .
C1 C 0.9487(10) 0.6121(3) 0.8012(2) 0.0437(16) Uani 1 1 d . . .
C2 C 0.8312(10) 0.6328(4) 0.8396(3) 0.067(3) Uani 1 1 d . . .
C22 C 0.0200(13) 0.7272(3) 1.0823(3) 0.069(2) Uani 1 1 d . . .
H22 H -0.0598 0.7297 1.1076 0.083 Uiso 1 1 calc R . .
C14 C 0.3276(13) 0.7437(3) 0.9164(3) 0.066(2) Uani 1 1 d . . .
H14 H 0.4036 0.7399 0.8905 0.079 Uiso 1 1 calc R . .
C10 C 0.4430(11) 0.6508(3) 1.0382(3) 0.061(2) Uani 1 1 d . . .
C23 C 0.1825(11) 0.6894(3) 1.0832(3) 0.061(2) Uani 1 1 d . . .
H23 H 0.2140 0.6688 1.1096 0.074 Uiso 1 1 calc R . .
O2 O 0.8276(7) 0.4675(2) 0.7569(2) 0.0709(17) Uani 1 1 d . . .
H2A H 0.7711 0.4394 0.7481 0.106 Uiso 1 1 d R . .
H2C H 0.8444 0.4676 0.7869 0.106 Uiso 1 1 d R . .
C32 C -0.1955(12) 0.8248(3) 1.1243(3) 0.065(2) Uani 1 1 d . . .
H32 H -0.0626 0.8257 1.1275 0.078 Uiso 1 1 calc R . .
C38 C -0.1384(12) 0.8609(3) 0.9204(3) 0.057(2) Uani 1 1 d . . .
C5 C 0.6220(11) 0.6635(3) 0.9175(3) 0.0548(19) Uani 1 1 d . . .
C27 C 0.5913(13) 0.5428(3) 1.1536(3) 0.069(2) Uani 1 1 d . . .
C21 C -0.0897(11) 0.8222(3) 0.9617(3) 0.059(2) Uani 1 1 d . . .
C24 C 0.4947(13) 0.6134(3) 1.0808(3) 0.062(2) Uani 1 1 d . . .
C42 C -0.0471(13) 0.9311(3) 0.8677(3) 0.073(2) Uani 1 1 d . . .
H42 H 0.0482 0.9524 0.8563 0.087 Uiso 1 1 calc R . .
C15 C 0.1663(12) 0.7831(4) 0.9171(3) 0.067(2) Uani 1 1 d . . .
H15 H 0.1365 0.8045 0.8911 0.080 Uiso 1 1 calc R . .
C41 C -0.2272(12) 0.9373(3) 0.8512(3) 0.066(2) Uani 1 1 d . . .
C33 C -0.3026(11) 0.8395(4) 1.1634(4) 0.081(3) Uani 1 1 d . . .
H33 H -0.2425 0.8476 1.1925 0.097 Uiso 1 1 calc R . .
C31 C -0.2811(11) 0.8092(3) 1.0818(2) 0.057(2) Uani 1 1 d . . .
C9 C 0.5515(13) 0.6467(3) 1.0003(3) 0.068(2) Uani 1 1 d . . .
H9 H 0.6566 0.6243 1.0012 0.082 Uiso 1 1 calc R . .
C34 C -0.4958(11) 0.8413(4) 1.1570(3) 0.068(3) Uani 1 1 d . . .
C30 C 0.6538(11) 0.5048(3) 1.1904(2) 0.0483(17) Uani 1 1 d . . .
C20 C -0.2021(12) 0.8262(3) 0.9992(3) 0.065(2) Uani 1 1 d . . .
H20 H -0.3065 0.8488 0.9979 0.078 Uiso 1 1 calc R . .
C6 C 0.5317(13) 0.6476(3) 0.8728(3) 0.070(2) Uani 1 1 d . . .
H6 H 0.3989 0.6475 0.8693 0.084 Uiso 1 1 calc R . .
C7 C 0.6369(11) 0.6329(3) 0.8357(3) 0.068(2) Uani 1 1 d . . .
H7 H 0.5750 0.6228 0.8073 0.082 Uiso 1 1 calc R . .
C3 C 0.9224(13) 0.6482(4) 0.8823(3) 0.085(3) Uani 1 1 d . . .
H3 H 1.0554 0.6482 0.8851 0.102 Uiso 1 1 calc R . .
C40 C -0.3683(15) 0.9047(4) 0.8696(4) 0.094(3) Uani 1 1 d . . .
H40 H -0.4944 0.9083 0.8582 0.112 Uiso 1 1 calc R . .
C35 C -0.5801(14) 0.8219(4) 1.1143(3) 0.098(4) Uani 1 1 d . . .
H35 H -0.7126 0.8185 1.1119 0.117 Uiso 1 1 calc R . .
C19 C -0.1618(11) 0.7967(3) 1.0393(3) 0.0567(19) Uani 1 1 d . . .
C25 C 0.6782(13) 0.6112(4) 1.0987(3) 0.078(3) Uani 1 1 d . . .
H25 H 0.7684 0.6342 1.0873 0.093 Uiso 1 1 calc R . .
C43 C 0.0010(13) 0.8930(4) 0.9017(3) 0.073(2) Uani 1 1 d . . .
H43 H 0.1282 0.8890 0.9121 0.087 Uiso 1 1 calc R . .
C29 C 0.3569(15) 0.5799(4) 1.0997(3) 0.080(3) Uani 1 1 d . . .
H29 H 0.2307 0.5817 1.0879 0.096 Uiso 1 1 calc R . .
C36 C -0.4808(12) 0.8081(4) 1.0770(3) 0.072(2) Uani 1 1 d . . .
H36 H -0.5429 0.7979 1.0487 0.087 Uiso 1 1 calc R . .
C4 C 0.8201(12) 0.6635(4) 0.9203(3) 0.068(2) Uani 1 1 d . . .
H4 H 0.8848 0.6739 0.9482 0.082 Uiso 1 1 calc R . .
C28 C 0.4065(13) 0.5440(3) 1.1360(3) 0.064(2) Uani 1 1 d . . .
H28 H 0.3153 0.5216 1.1477 0.077 Uiso 1 1 calc R . .
C39 C -0.3267(13) 0.8686(4) 0.9031(3) 0.078(3) Uani 1 1 d . . .
H39 H -0.4245 0.8485 0.9150 0.094 Uiso 1 1 calc R . .
C26 C 0.7332(15) 0.5757(4) 1.1334(4) 0.082(3) Uani 1 1 d . . .
H26 H 0.8611 0.5730 1.1437 0.099 Uiso 1 1 calc R . .
O11 O 0.3721(13) 0.4545(5) 0.4196(3) 0.139(4) Uani 1 1 d . . .
N1 N 0.6753(17) 0.4423(5) 0.4506(4) 0.129(4) Uani 1 1 d . . .
C47 C 0.543(2) 0.4498(5) 0.4174(4) 0.118(4) Uani 1 1 d . . .
H47 H 0.5871 0.4520 0.3870 0.141 Uiso 1 1 calc R . .
C45 C 0.617(3) 0.4338(9) 0.4987(6) 0.191(8) Uani 1 1 d . . .
H45A H 0.5014 0.4530 0.5036 0.286 Uiso 1 1 calc R . .
H45B H 0.7160 0.4456 0.5208 0.286 Uiso 1 1 calc R . .
H45C H 0.5941 0.3970 0.5035 0.286 Uiso 1 1 calc R . .
C46 C 0.878(2) 0.4370(8) 0.4410(7) 0.176(7) Uani 1 1 d . . .
H46A H 0.8902 0.4183 0.4118 0.264 Uiso 1 1 calc R . .
H46B H 0.9424 0.4181 0.4664 0.264 Uiso 1 1 calc R . .
H46C H 0.9339 0.4712 0.4384 0.264 Uiso 1 1 calc R . .
O12 O 0.732(4) 0.3621(5) 0.7495(7) 0.365(14) Uani 1 1 d . . .
H12 H 0.7644 0.3314 0.7357 0.438 Uiso 1 1 d R . .
H12O H 0.6262 0.3796 0.7371 0.438 Uiso 1 1 d 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
Mn2 O10 2.123(4) 3_477 ?
Mn2 O4 2.148(5) 4_376 ?
Mn2 O7 2.201(4) . ?
Mn2 O5 2.305(6) 2_557 ?
Mn2 O3 2.381(4) 4_376 ?
Mn2 O8 2.390(5) . ?
Mn2 O6 2.425(5) 2_557 ?
Mn2 C1 2.603(7) 4_376 ?
Mn1 O2 2.144(5) . ?
Mn1 O1 2.150(5) . ?
Mn1 O9 2.170(5) 2_546 ?
Mn1 O6 2.185(5) 3_667 ?
Mn1 O7 2.196(4) 4_675 ?
Mn1 O3 2.207(4) . ?
O3 C1 1.256(8) . ?
O3 Mn2 2.381(4) 4_775 ?
O7 C37 1.294(8) . ?
O7 Mn1 2.196(4) 4_476 ?
O6 C30 1.246(8) . ?
O6 Mn1 2.185(5) 3_667 ?
O6 Mn2 2.425(5) 2_547 ?
O4 C1 1.250(8) . ?
O4 Mn2 2.148(5) 4_775 ?
O8 C37 1.233(8) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8499 . ?
O10 C44 1.259(9) . ?
O10 Mn2 2.123(4) 3_477 ?
C18 C17 1.414(9) . ?
C18 C22 1.419(9) . ?
C18 C19 1.430(10) . ?
C16 C21 1.412(9) . ?
C16 C15 1.412(9) . ?
C16 C17 1.454(10) . ?
O9 C44 1.254(8) . ?
O9 Mn1 2.170(5) 2_556 ?
C13 C12 1.420(9) . ?
C13 C14 1.428(9) . ?
C13 C8 1.436(10) . ?
O5 C30 1.258(8) . ?
O5 Mn2 2.305(6) 2_547 ?
C11 C23 1.389(9) . ?
C11 C10 1.449(10) . ?
C11 C12 1.465(9) . ?
C17 C12 1.395(11) . ?
C37 C34 1.470(10) . ?
C44 C41 1.499(10) . ?
C8 C9 1.345(11) . ?
C8 C5 1.526(11) . ?
C1 C2 1.489(9) . ?
C1 Mn2 2.603(6) 4_775 ?
C2 C7 1.358(10) . ?
C2 C3 1.394(11) . ?
C22 C23 1.490(12) . ?
C22 H22 0.9300 . ?
C14 C15 1.512(12) . ?
C14 H14 0.9300 . ?
C10 C9 1.347(10) . ?
C10 C24 1.565(11) . ?
C23 H23 0.9300 . ?
O2 H2A 0.8499 . ?
O2 H2C 0.8500 . ?
C32 C31 1.376(11) . ?
C32 C33 1.414(11) . ?
C32 H32 0.9300 . ?
C38 C43 1.396(12) . ?
C38 C39 1.398(11) . ?
C38 C21 1.552(11) . ?
C5 C4 1.385(11) . ?
C5 C6 1.442(11) . ?
C27 C28 1.363(11) . ?
C27 C26 1.438(13) . ?
C27 C30 1.473(10) . ?
C21 C20 1.354(10) . ?
C24 C25 1.360(12) . ?
C24 C29 1.410(13) . ?
C42 C41 1.332(11) . ?
C42 C43 1.395(12) . ?
C42 H42 0.9300 . ?
C15 H15 0.9300 . ?
C41 C40 1.409(12) . ?
C33 C34 1.356(11) . ?
C33 H33 0.9300 . ?
C31 C36 1.397(11) . ?
C31 C19 1.529(10) . ?
C9 H9 0.9300 . ?
C34 C35 1.408(11) . ?
C20 C19 1.378(10) . ?
C20 H20 0.9300 . ?
C6 C7 1.363(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C3 C4 1.374(11) . ?
C3 H3 0.9300 . ?
C40 C39 1.340(12) . ?
C40 H40 0.9300 . ?
C35 C36 1.337(11) . ?
C35 H35 0.9300 . ?
C25 C26 1.375(12) . ?
C25 H25 0.9300 . ?
C43 H43 0.9300 . ?
C29 C28 1.407(11) . ?
C29 H29 0.9300 . ?
C36 H36 0.9300 . ?
C4 H4 0.9300 . ?
C28 H28 0.9300 . ?
C39 H39 0.9300 . ?
C26 H26 0.9300 . ?
O11 C47 1.205(16) . ?
N1 C47 1.302(14) . ?
N1 C45 1.455(19) . ?
N1 C46 1.462(18) . ?
C47 H47 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O12 H12 0.9083 . ?
O12 H12O 0.9162 . ?

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
O10 Mn2 O4 159.18(19) 3_477 4_376 ?
O10 Mn2 O7 93.36(18) 3_477 . ?
O4 Mn2 O7 104.91(17) 4_376 . ?
O10 Mn2 O5 85.5(2) 3_477 2_557 ?
O4 Mn2 O5 91.3(2) 4_376 2_557 ?
O7 Mn2 O5 126.68(19) . 2_557 ?
O10 Mn2 O3 102.03(17) 3_477 4_376 ?
O4 Mn2 O3 57.14(16) 4_376 4_376 ?
O7 Mn2 O3 148.07(17) . 4_376 ?
O5 Mn2 O3 82.75(19) 2_557 4_376 ?
O10 Mn2 O8 86.22(19) 3_477 . ?
O4 Mn2 O8 95.4(2) 4_376 . ?
O7 Mn2 O8 56.72(15) . . ?
O5 Mn2 O8 171.2(2) 2_557 . ?
O3 Mn2 O8 96.21(16) 4_376 . ?
O10 Mn2 O6 99.57(18) 3_477 2_557 ?
O4 Mn2 O6 95.24(19) 4_376 2_557 ?
O7 Mn2 O6 73.35(16) . 2_557 ?
O5 Mn2 O6 54.54(18) 2_557 2_557 ?
O3 Mn2 O6 129.86(15) 4_376 2_557 ?
O8 Mn2 O6 130.02(17) . 2_557 ?
O10 Mn2 C1 130.7(2) 3_477 4_376 ?
O4 Mn2 C1 28.51(19) 4_376 4_376 ?
O7 Mn2 C1 130.02(19) . 4_376 ?
O5 Mn2 C1 84.9(2) 2_557 4_376 ?
O3 Mn2 C1 28.74(18) 4_376 4_376 ?
O8 Mn2 C1 98.4(2) . 4_376 ?
O6 Mn2 C1 113.15(19) 2_557 4_376 ?
O2 Mn1 O1 92.0(2) . . ?
O2 Mn1 O9 88.8(2) . 2_546 ?
O1 Mn1 O9 87.3(2) . 2_546 ?
O2 Mn1 O6 95.4(2) . 3_667 ?
O1 Mn1 O6 169.4(2) . 3_667 ?
O9 Mn1 O6 85.3(2) 2_546 3_667 ?
O2 Mn1 O7 173.1(2) . 4_675 ?
O1 Mn1 O7 94.59(18) . 4_675 ?
O9 Mn1 O7 93.72(19) 2_546 4_675 ?
O6 Mn1 O7 78.38(16) 3_667 4_675 ?
O2 Mn1 O3 87.47(19) . . ?
O1 Mn1 O3 87.80(18) . . ?
O9 Mn1 O3 173.75(18) 2_546 . ?
O6 Mn1 O3 100.05(17) 3_667 . ?
O7 Mn1 O3 90.54(17) 4_675 . ?
C1 O3 Mn1 153.3(4) . . ?
C1 O3 Mn2 85.5(4) . 4_775 ?
Mn1 O3 Mn2 118.10(18) . 4_775 ?
C37 O7 Mn1 146.1(4) . 4_476 ?
C37 O7 Mn2 95.1(4) . . ?
Mn1 O7 Mn2 98.76(16) 4_476 . ?
C30 O6 Mn1 138.4(5) . 3_667 ?
C30 O6 Mn2 90.0(4) . 2_547 ?
Mn1 O6 Mn2 92.62(16) 3_667 2_547 ?
C1 O4 Mn2 96.4(4) . 4_775 ?
C37 O8 Mn2 88.0(4) . . ?
Mn1 O1 H1A 109.3 . . ?
Mn1 O1 H1B 109.0 . . ?
H1A O1 H1B 109.5 . . ?
C44 O10 Mn2 123.8(4) . 3_477 ?
C17 C18 C22 123.2(7) . . ?
C17 C18 C19 116.7(6) . . ?
C22 C18 C19 120.0(7) . . ?
C21 C16 C15 120.3(6) . . ?
C21 C16 C17 114.6(6) . . ?
C15 C16 C17 125.0(6) . . ?
C44 O9 Mn1 137.4(5) . 2_556 ?
C12 C13 C14 124.4(7) . . ?
C12 C13 C8 116.2(6) . . ?
C14 C13 C8 119.3(6) . . ?
C30 O5 Mn2 95.4(4) . 2_547 ?
C23 C11 C10 121.3(6) . . ?
C23 C11 C12 126.1(7) . . ?
C10 C11 C12 112.5(6) . . ?
C12 C17 C18 120.9(7) . . ?
C12 C17 C16 116.4(6) . . ?
C18 C17 C16 122.6(6) . . ?
O8 C37 O7 119.9(6) . . ?
O8 C37 C34 122.0(6) . . ?
O7 C37 C34 118.1(6) . . ?
C17 C12 C13 121.1(7) . . ?
C17 C12 C11 115.8(6) . . ?
C13 C12 C11 123.1(7) . . ?
O9 C44 O10 124.7(6) . . ?
O9 C44 C41 116.8(7) . . ?
O10 C44 C41 118.1(6) . . ?
C9 C8 C13 122.8(8) . . ?
C9 C8 C5 117.2(7) . . ?
C13 C8 C5 119.9(6) . . ?
O4 C1 O3 120.5(6) . . ?
O4 C1 C2 117.4(6) . . ?
O3 C1 C2 122.0(6) . . ?
O4 C1 Mn2 55.1(3) . 4_775 ?
O3 C1 Mn2 65.8(3) . 4_775 ?
C2 C1 Mn2 168.2(6) . 4_775 ?
C7 C2 C3 119.0(7) . . ?
C7 C2 C1 121.8(6) . . ?
C3 C2 C1 119.0(7) . . ?
C18 C22 C23 117.9(8) . . ?
C18 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C13 C14 C15 115.5(8) . . ?
C13 C14 H14 122.3 . . ?
C15 C14 H14 122.3 . . ?
C9 C10 C11 125.1(8) . . ?
C9 C10 C24 116.5(7) . . ?
C11 C10 C24 118.4(6) . . ?
C11 C23 C22 115.9(7) . . ?
C11 C23 H23 122.0 . . ?
C22 C23 H23 122.0 . . ?
Mn1 O2 H2A 109.1 . . ?
Mn1 O2 H2C 109.3 . . ?
H2A O2 H2C 109.5 . . ?
C31 C32 C33 122.2(8) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C43 C38 C39 116.6(7) . . ?
C43 C38 C21 121.6(7) . . ?
C39 C38 C21 121.5(7) . . ?
C4 C5 C6 116.5(7) . . ?
C4 C5 C8 120.9(7) . . ?
C6 C5 C8 122.4(7) . . ?
C28 C27 C26 120.2(8) . . ?
C28 C27 C30 121.2(7) . . ?
C26 C27 C30 118.4(8) . . ?
C20 C21 C16 124.3(8) . . ?
C20 C21 C38 115.2(7) . . ?
C16 C21 C38 120.5(6) . . ?
C25 C24 C29 119.0(8) . . ?
C25 C24 C10 119.5(7) . . ?
C29 C24 C10 121.5(8) . . ?
C41 C42 C43 121.2(9) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C16 C15 C14 117.5(7) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C42 C41 C40 117.9(8) . . ?
C42 C41 C44 122.7(7) . . ?
C40 C41 C44 119.3(7) . . ?
C34 C33 C32 117.9(8) . . ?
C34 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C32 C31 C36 118.8(7) . . ?
C32 C31 C19 121.0(7) . . ?
C36 C31 C19 120.1(7) . . ?
C8 C9 C10 120.1(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C33 C34 C35 118.4(7) . . ?
C33 C34 C37 121.8(7) . . ?
C35 C34 C37 119.4(8) . . ?
O6 C30 O5 120.0(6) . . ?
O6 C30 C27 120.9(7) . . ?
O5 C30 C27 118.9(7) . . ?
C21 C20 C19 119.9(8) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C7 C6 C5 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C2 C7 C6 120.9(8) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C4 C3 C2 121.5(8) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C39 C40 C41 122.2(9) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C36 C35 C34 123.8(9) . . ?
C36 C35 H35 118.1 . . ?
C34 C35 H35 118.1 . . ?
C20 C19 C18 121.7(7) . . ?
C20 C19 C31 115.7(7) . . ?
C18 C19 C31 122.5(6) . . ?
C24 C25 C26 121.4(9) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C42 C43 C38 121.2(8) . . ?
C42 C43 H43 119.4 . . ?
C38 C43 H43 119.4 . . ?
C28 C29 C24 121.3(9) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C35 C36 C31 118.3(8) . . ?
C35 C36 H36 120.9 . . ?
C31 C36 H36 120.9 . . ?
C3 C4 C5 120.8(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C27 C28 C29 118.6(8) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C40 C39 C38 120.9(9) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C25 C26 C27 119.4(9) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C47 N1 C45 118.2(13) . . ?
C47 N1 C46 122.9(13) . . ?
C45 N1 C46 118.6(12) . . ?
O11 C47 N1 130.6(13) . . ?
O11 C47 H47 114.7 . . ?
N1 C47 H47 114.7 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H12 O12 H12O 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 O3 C1 -99.8(10) . . . . ?
O1 Mn1 O3 C1 168.2(10) . . . . ?
O9 Mn1 O3 C1 -153.5(17) 2_546 . . . ?
O6 Mn1 O3 C1 -4.7(10) 3_667 . . . ?
O7 Mn1 O3 C1 73.6(10) 4_675 . . . ?
O2 Mn1 O3 Mn2 49.9(2) . . . 4_775 ?
O1 Mn1 O3 Mn2 -42.2(2) . . . 4_775 ?
O9 Mn1 O3 Mn2 -4(2) 2_546 . . 4_775 ?
O6 Mn1 O3 Mn2 145.0(2) 3_667 . . 4_775 ?
O7 Mn1 O3 Mn2 -136.7(2) 4_675 . . 4_775 ?
O10 Mn2 O7 C37 -80.2(4) 3_477 . . . ?
O4 Mn2 O7 C37 89.7(4) 4_376 . . . ?
O5 Mn2 O7 C37 -167.1(4) 2_557 . . . ?
O3 Mn2 O7 C37 39.1(5) 4_376 . . . ?
O8 Mn2 O7 C37 3.1(4) . . . . ?
O6 Mn2 O7 C37 -179.2(4) 2_557 . . . ?
C1 Mn2 O7 C37 74.3(4) 4_376 . . . ?
O10 Mn2 O7 Mn1 68.84(19) 3_477 . . 4_476 ?
O4 Mn2 O7 Mn1 -121.2(2) 4_376 . . 4_476 ?
O5 Mn2 O7 Mn1 -18.0(3) 2_557 . . 4_476 ?
O3 Mn2 O7 Mn1 -171.9(2) 4_376 . . 4_476 ?
O8 Mn2 O7 Mn1 152.1(3) . . . 4_476 ?
O6 Mn2 O7 Mn1 -30.15(16) 2_557 . . 4_476 ?
C1 Mn2 O7 Mn1 -136.7(2) 4_376 . . 4_476 ?
O10 Mn2 O8 C37 93.3(4) 3_477 . . . ?
O4 Mn2 O8 C37 -107.5(4) 4_376 . . . ?
O7 Mn2 O8 C37 -3.2(4) . . . . ?
O5 Mn2 O8 C37 112.3(12) 2_557 . . . ?
O3 Mn2 O8 C37 -165.0(4) 4_376 . . . ?
O6 Mn2 O8 C37 -6.0(5) 2_557 . . . ?
C1 Mn2 O8 C37 -136.1(4) 4_376 . . . ?
C22 C18 C17 C12 -4.2(11) . . . . ?
C19 C18 C17 C12 -179.1(7) . . . . ?
C22 C18 C17 C16 179.0(7) . . . . ?
C19 C18 C17 C16 4.1(10) . . . . ?
C21 C16 C17 C12 -179.8(7) . . . . ?
C15 C16 C17 C12 1.6(11) . . . . ?
C21 C16 C17 C18 -2.8(10) . . . . ?
C15 C16 C17 C18 178.5(7) . . . . ?
Mn2 O8 C37 O7 5.2(7) . . . . ?
Mn2 O8 C37 C34 -172.0(7) . . . . ?
Mn1 O7 C37 O8 -119.8(7) 4_476 . . . ?
Mn2 O7 C37 O8 -5.7(7) . . . . ?
Mn1 O7 C37 C34 57.6(12) 4_476 . . . ?
Mn2 O7 C37 C34 171.6(7) . . . . ?
C18 C17 C12 C13 -178.5(6) . . . . ?
C16 C17 C12 C13 -1.5(10) . . . . ?
C18 C17 C12 C11 0.2(10) . . . . ?
C16 C17 C12 C11 177.1(6) . . . . ?
C14 C13 C12 C17 1.6(11) . . . . ?
C8 C13 C12 C17 178.9(7) . . . . ?
C14 C13 C12 C11 -177.0(6) . . . . ?
C8 C13 C12 C11 0.4(10) . . . . ?
C23 C11 C12 C17 1.8(11) . . . . ?
C10 C11 C12 C17 -179.2(7) . . . . ?
C23 C11 C12 C13 -179.6(7) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
Mn1 O9 C44 O10 -8.7(13) 2_556 . . . ?
Mn1 O9 C44 C41 164.4(6) 2_556 . . . ?
Mn2 O10 C44 O9 -19.2(10) 3_477 . . . ?
Mn2 O10 C44 C41 167.8(5) 3_477 . . . ?
C12 C13 C8 C9 -2.1(11) . . . . ?
C14 C13 C8 C9 175.4(8) . . . . ?
C12 C13 C8 C5 174.7(6) . . . . ?
C14 C13 C8 C5 -7.8(10) . . . . ?
Mn2 O4 C1 O3 -7.1(7) 4_775 . . . ?
Mn2 O4 C1 C2 169.4(6) 4_775 . . . ?
Mn1 O3 C1 O4 159.8(7) . . . . ?
Mn2 O3 C1 O4 6.4(7) 4_775 . . . ?
Mn1 O3 C1 C2 -16.5(15) . . . . ?
Mn2 O3 C1 C2 -169.9(7) 4_775 . . . ?
Mn1 O3 C1 Mn2 153.5(10) . . . 4_775 ?
O4 C1 C2 C7 168.2(8) . . . . ?
O3 C1 C2 C7 -15.4(13) . . . . ?
Mn2 C1 C2 C7 -144(2) 4_775 . . . ?
O4 C1 C2 C3 -17.4(12) . . . . ?
O3 C1 C2 C3 159.0(8) . . . . ?
Mn2 C1 C2 C3 30(3) 4_775 . . . ?
C17 C18 C22 C23 6.1(11) . . . . ?
C19 C18 C22 C23 -179.1(7) . . . . ?
C12 C13 C14 C15 -1.4(10) . . . . ?
C8 C13 C14 C15 -178.7(7) . . . . ?
C23 C11 C10 C9 -178.4(8) . . . . ?
C12 C11 C10 C9 2.6(11) . . . . ?
C23 C11 C10 C24 1.9(11) . . . . ?
C12 C11 C10 C24 -177.2(7) . . . . ?
C10 C11 C23 C22 -178.7(7) . . . . ?
C12 C11 C23 C22 0.2(11) . . . . ?
C18 C22 C23 C11 -4.0(10) . . . . ?
C9 C8 C5 C4 -52.2(11) . . . . ?
C13 C8 C5 C4 130.9(8) . . . . ?
C9 C8 C5 C6 122.2(9) . . . . ?
C13 C8 C5 C6 -54.7(11) . . . . ?
C15 C16 C21 C20 176.9(8) . . . . ?
C17 C16 C21 C20 -1.9(11) . . . . ?
C15 C16 C21 C38 -3.2(11) . . . . ?
C17 C16 C21 C38 178.0(7) . . . . ?
C43 C38 C21 C20 127.7(9) . . . . ?
C39 C38 C21 C20 -46.4(11) . . . . ?
C43 C38 C21 C16 -52.2(11) . . . . ?
C39 C38 C21 C16 133.7(9) . . . . ?
C9 C10 C24 C25 51.7(11) . . . . ?
C11 C10 C24 C25 -128.5(9) . . . . ?
C9 C10 C24 C29 -125.4(10) . . . . ?
C11 C10 C24 C29 54.4(11) . . . . ?
C21 C16 C15 C14 180.0(7) . . . . ?
C17 C16 C15 C14 -1.4(11) . . . . ?
C13 C14 C15 C16 1.3(10) . . . . ?
C43 C42 C41 C40 0.7(15) . . . . ?
C43 C42 C41 C44 176.7(9) . . . . ?
O9 C44 C41 C42 175.6(9) . . . . ?
O10 C44 C41 C42 -10.8(13) . . . . ?
O9 C44 C41 C40 -8.4(13) . . . . ?
O10 C44 C41 C40 165.1(9) . . . . ?
C31 C32 C33 C34 -4.4(14) . . . . ?
C33 C32 C31 C36 0.2(13) . . . . ?
C33 C32 C31 C19 176.3(8) . . . . ?
C13 C8 C9 C10 4.0(13) . . . . ?
C5 C8 C9 C10 -172.8(8) . . . . ?
C11 C10 C9 C8 -4.4(14) . . . . ?
C24 C10 C9 C8 175.4(8) . . . . ?
C32 C33 C34 C35 8.3(14) . . . . ?
C32 C33 C34 C37 -164.5(8) . . . . ?
O8 C37 C34 C33 -170.5(9) . . . . ?
O7 C37 C34 C33 12.2(13) . . . . ?
O8 C37 C34 C35 16.8(13) . . . . ?
O7 C37 C34 C35 -160.5(8) . . . . ?
Mn1 O6 C30 O5 93.3(9) 3_667 . . . ?
Mn2 O6 C30 O5 -0.7(7) 2_547 . . . ?
Mn1 O6 C30 C27 -92.2(9) 3_667 . . . ?
Mn2 O6 C30 C27 173.8(7) 2_547 . . . ?
Mn2 O5 C30 O6 0.7(7) 2_547 . . . ?
Mn2 O5 C30 C27 -173.9(6) 2_547 . . . ?
C28 C27 C30 O6 0.3(13) . . . . ?
C26 C27 C30 O6 -174.3(8) . . . . ?
C28 C27 C30 O5 174.9(8) . . . . ?
C26 C27 C30 O5 0.3(13) . . . . ?
C16 C21 C20 C19 5.1(13) . . . . ?
C38 C21 C20 C19 -174.8(7) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C8 C5 C6 C7 -173.9(8) . . . . ?
C3 C2 C7 C6 -0.3(15) . . . . ?
C1 C2 C7 C6 174.1(9) . . . . ?
C5 C6 C7 C2 -0.1(14) . . . . ?
C7 C2 C3 C4 0.1(16) . . . . ?
C1 C2 C3 C4 -174.5(9) . . . . ?
C42 C41 C40 C39 0.8(17) . . . . ?
C44 C41 C40 C39 -175.3(10) . . . . ?
C33 C34 C35 C36 -9.1(17) . . . . ?
C37 C34 C35 C36 163.9(10) . . . . ?
C21 C20 C19 C18 -3.6(12) . . . . ?
C21 C20 C19 C31 172.4(7) . . . . ?
C17 C18 C19 C20 -0.8(10) . . . . ?
C22 C18 C19 C20 -175.9(7) . . . . ?
C17 C18 C19 C31 -176.6(7) . . . . ?
C22 C18 C19 C31 8.3(11) . . . . ?
C32 C31 C19 C20 -121.3(9) . . . . ?
C36 C31 C19 C20 54.8(11) . . . . ?
C32 C31 C19 C18 54.7(11) . . . . ?
C36 C31 C19 C18 -129.2(8) . . . . ?
C29 C24 C25 C26 2.8(15) . . . . ?
C10 C24 C25 C26 -174.4(9) . . . . ?
C41 C42 C43 C38 -1.3(15) . . . . ?
C39 C38 C43 C42 0.4(13) . . . . ?
C21 C38 C43 C42 -173.9(8) . . . . ?
C25 C24 C29 C28 -1.1(14) . . . . ?
C10 C24 C29 C28 176.0(8) . . . . ?
C34 C35 C36 C31 4.9(17) . . . . ?
C32 C31 C36 C35 -0.4(14) . . . . ?
C19 C31 C36 C35 -176.6(9) . . . . ?
C2 C3 C4 C5 0.6(16) . . . . ?
C6 C5 C4 C3 -1.0(14) . . . . ?
C8 C5 C4 C3 173.7(9) . . . . ?
C26 C27 C28 C29 -3.3(14) . . . . ?
C30 C27 C28 C29 -177.8(8) . . . . ?
C24 C29 C28 C27 1.4(14) . . . . ?
C41 C40 C39 C38 -1.8(17) . . . . ?
C43 C38 C39 C40 1.1(14) . . . . ?
C21 C38 C39 C40 175.5(9) . . . . ?
C24 C25 C26 C27 -4.6(16) . . . . ?
C28 C27 C26 C25 5.0(16) . . . . ?
C30 C27 C26 C25 179.6(9) . . . . ?
C45 N1 C47 O11 5(3) . . . . ?
C46 N1 C47 O11 179.4(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.137

# 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 -0.022 0.500 0.000 238 40 ' '
2 0.037 0.215 0.249 222 28 ' '
3 -0.138 0.716 0.251 222 29 ' '
4 -0.009 1.000 0.500 238 39 ' '
5 0.037 0.285 0.749 222 28 ' '
6 -0.121 0.784 0.751 222 28 ' '
7 0.188 0.044 0.014 10 1 ' '
8 0.188 0.456 0.514 10 1 ' '
9 0.811 0.544 0.486 10 1 ' '
10 0.811 0.956 0.986 10 2 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 977204'
