# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1030848'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
#===================================================================== 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[MnCl2(DPEPO)].EtOH'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H34 Cl2 Mn O4 P2'
_chemical_formula_sum            'C38 H34 Cl2 Mn O4 P2'
_chemical_formula_weight         742.43

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.623(4)
_cell_length_b                   12.807(5)
_cell_length_c                   15.196(6)
_cell_angle_alpha                107.779(6)
_cell_angle_beta                 90.856(5)
_cell_angle_gamma                93.551(4)
_cell_volume                     1778.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4532
_cell_measurement_theta_min      2.4968
_cell_measurement_theta_max      27.5437

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3100
_exptl_crystal_size_mid          0.2800
_exptl_crystal_size_min          0.2500
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             766
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8847
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12736
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6013
_reflns_number_gt                5040
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1200P)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         6013
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1337
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Mn1 Mn 0.74765(4) 0.66870(4) 0.28429(3) 0.03347(18) Uani 1 1 d . . .
P1 P 0.39707(7) 0.68559(6) 0.33258(5) 0.0315(2) Uani 1 1 d . . .
Cl1 Cl 0.79326(13) 0.48504(8) 0.21285(8) 0.0750(3) Uani 1 1 d . . .
O1 O 0.5506(2) 0.66900(18) 0.33050(14) 0.0432(5) Uani 1 1 d . . .
C1 C 0.3121(3) 0.6048(3) 0.3971(2) 0.0408(7) Uani 1 1 d . . .
P2 P 0.72938(7) 0.83430(6) 0.14232(5) 0.0302(2) Uani 1 1 d . . .
Cl2 Cl 0.91172(8) 0.75943(7) 0.40044(6) 0.0520(2) Uani 1 1 d . . .
O2 O 0.7414(2) 0.74092(17) 0.18121(14) 0.0424(5) Uani 1 1 d . . .
C2 C 0.1924(4) 0.5374(3) 0.3659(3) 0.0602(10) Uani 1 1 d . . .
H2A H 0.1488 0.5345 0.3101 0.072 Uiso 1 1 calc R . .
O3 O 0.50914(19) 0.87415(17) 0.27478(12) 0.0354(5) Uani 1 1 d . . .
C3 C 0.1380(5) 0.4744(4) 0.4179(3) 0.0842(14) Uani 1 1 d . . .
H3A H 0.0578 0.4288 0.3962 0.101 Uiso 1 1 calc R . .
O4 O 0.5760(5) 1.2816(3) 0.2082(3) 0.1359(16) Uani 1 1 d . . .
H4B H 0.6192 1.3236 0.1854 0.204 Uiso 1 1 calc R . .
C4 C 0.1980(6) 0.4772(4) 0.4996(4) 0.0909(16) Uani 1 1 d . . .
H4A H 0.1613 0.4323 0.5327 0.109 Uiso 1 1 calc R . .
C5 C 0.3144(6) 0.5474(5) 0.5333(3) 0.0997(17) Uani 1 1 d . . .
H5A H 0.3536 0.5530 0.5910 0.120 Uiso 1 1 calc R . .
C6 C 0.3725(5) 0.6091(4) 0.4815(3) 0.0762(13) Uani 1 1 d . . .
H6A H 0.4531 0.6542 0.5034 0.091 Uiso 1 1 calc R . .
C7 C 0.3148(3) 0.6486(2) 0.21974(18) 0.0325(6) Uani 1 1 d . . .
C8 C 0.3911(3) 0.6058(3) 0.1410(2) 0.0429(7) Uani 1 1 d . . .
H8A H 0.4836 0.5907 0.1466 0.051 Uiso 1 1 calc R . .
C9 C 0.3274(4) 0.5858(3) 0.0536(2) 0.0551(9) Uani 1 1 d . . .
H9A H 0.3784 0.5595 0.0008 0.066 Uiso 1 1 calc R . .
C10 C 0.1896(4) 0.6049(3) 0.0455(2) 0.0571(9) Uani 1 1 d . . .
H10A H 0.1476 0.5902 -0.0129 0.068 Uiso 1 1 calc R . .
C11 C 0.1130(4) 0.6457(3) 0.1229(2) 0.0519(8) Uani 1 1 d . . .
H11A H 0.0195 0.6576 0.1168 0.062 Uiso 1 1 calc R . .
C12 C 0.1759(3) 0.6686(3) 0.2096(2) 0.0415(7) Uani 1 1 d . . .
H12A H 0.1249 0.6978 0.2619 0.050 Uiso 1 1 calc R . .
C13 C 0.3641(3) 0.8276(2) 0.38636(17) 0.0322(6) Uani 1 1 d . . .
C14 C 0.2807(3) 0.8631(3) 0.46268(19) 0.0422(7) Uani 1 1 d . . .
H14A H 0.2370 0.8117 0.4869 0.051 Uiso 1 1 calc R . .
C15 C 0.2621(3) 0.9731(3) 0.5027(2) 0.0500(8) Uani 1 1 d . . .
H15A H 0.2049 0.9950 0.5530 0.060 Uiso 1 1 calc R . .
C16 C 0.3274(3) 1.0509(3) 0.4689(2) 0.0490(8) Uani 1 1 d . . .
H16A H 0.3160 1.1251 0.4970 0.059 Uiso 1 1 calc R . .
C17 C 0.4106(3) 1.0180(3) 0.3924(2) 0.0425(7) Uani 1 1 d . . .
H17A H 0.4554 1.0699 0.3692 0.051 Uiso 1 1 calc R . .
C18 C 0.4254(3) 0.9085(2) 0.35196(18) 0.0332(6) Uani 1 1 d . . .
C19 C 0.4574(3) 0.8796(2) 0.19039(18) 0.0312(6) Uani 1 1 d . . .
C20 C 0.3214(3) 0.8988(3) 0.1754(2) 0.0406(7) Uani 1 1 d . . .
H20A H 0.2599 0.9141 0.2236 0.049 Uiso 1 1 calc R . .
C21 C 0.2776(3) 0.8949(3) 0.0873(2) 0.0513(8) Uani 1 1 d . . .
H21A H 0.1856 0.9073 0.0765 0.062 Uiso 1 1 calc R . .
C22 C 0.3669(4) 0.8730(3) 0.0157(2) 0.0539(9) Uani 1 1 d . . .
H22A H 0.3355 0.8691 -0.0435 0.065 Uiso 1 1 calc R . .
C23 C 0.5046(3) 0.8568(3) 0.0322(2) 0.0435(7) Uani 1 1 d . . .
H23A H 0.5661 0.8439 -0.0160 0.052 Uiso 1 1 calc R . .
C24 C 0.5522(3) 0.8596(2) 0.11992(18) 0.0317(6) Uani 1 1 d . . .
C25 C 0.8144(3) 0.8007(2) 0.03313(18) 0.0323(6) Uani 1 1 d . . .
C26 C 0.8318(3) 0.6913(3) -0.0121(2) 0.0424(7) Uani 1 1 d . . .
H26A H 0.7970 0.6377 0.0130 0.051 Uiso 1 1 calc R . .
C27 C 0.9008(4) 0.6608(3) -0.0947(2) 0.0540(9) Uani 1 1 d . . .
H27A H 0.9127 0.5870 -0.1246 0.065 Uiso 1 1 calc R . .
C28 C 0.9512(4) 0.7393(3) -0.1319(2) 0.0562(9) Uani 1 1 d . . .
H28A H 0.9979 0.7188 -0.1871 0.067 Uiso 1 1 calc R . .
C29 C 0.9336(4) 0.8484(3) -0.0884(2) 0.0602(10) Uani 1 1 d . . .
H29A H 0.9673 0.9012 -0.1148 0.072 Uiso 1 1 calc R . .
C30 C 0.8656(4) 0.8803(3) -0.0052(2) 0.0486(8) Uani 1 1 d . . .
H30A H 0.8545 0.9543 0.0245 0.058 Uiso 1 1 calc R . .
C31 C 0.8121(3) 0.9614(2) 0.21646(18) 0.0332(6) Uani 1 1 d . . .
C32 C 0.7559(3) 1.0620(3) 0.2314(2) 0.0431(7) Uani 1 1 d . . .
H32A H 0.6730 1.0663 0.2008 0.052 Uiso 1 1 calc R . .
C33 C 0.8232(4) 1.1569(3) 0.2921(2) 0.0573(9) Uani 1 1 d . . .
H33A H 0.7856 1.2245 0.3021 0.069 Uiso 1 1 calc R . .
C34 C 0.9457(4) 1.1497(3) 0.3372(2) 0.0624(10) Uani 1 1 d . . .
H34A H 0.9904 1.2128 0.3781 0.075 Uiso 1 1 calc R . .
C35 C 1.0025(4) 1.0501(4) 0.3223(3) 0.0632(10) Uani 1 1 d . . .
H35A H 1.0858 1.0465 0.3527 0.076 Uiso 1 1 calc R . .
C36 C 0.9373(3) 0.9557(3) 0.2628(2) 0.0470(8) Uani 1 1 d . . .
H36A H 0.9760 0.8885 0.2533 0.056 Uiso 1 1 calc R . .
C37 C 0.3717(8) 1.2440(6) 0.2731(6) 0.155(3) Uani 1 1 d . . .
H37A H 0.2811 1.2685 0.2911 0.232 Uiso 1 1 calc R . .
H37B H 0.4238 1.2406 0.3264 0.232 Uiso 1 1 calc R . .
H37C H 0.3620 1.1724 0.2282 0.232 Uiso 1 1 calc R . .
C38 C 0.4442(7) 1.3203(5) 0.2334(5) 0.1116(19) Uani 1 1 d . . .
H38B H 0.3923 1.3245 0.1796 0.134 Uiso 1 1 calc R . .
H38A H 0.4543 1.3930 0.2782 0.134 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 O1 2.032(2) . ?
Mn1 O2 2.050(2) . ?
Mn1 Cl2 2.3228(11) . ?
Mn1 Cl1 2.3424(13) . ?
P1 O1 1.505(2) . ?
P1 C7 1.791(3) . ?
P1 C1 1.800(3) . ?
P1 C13 1.802(3) . ?
C1 C2 1.381(5) . ?
C1 C6 1.384(5) . ?
P2 O2 1.496(2) . ?
P2 C31 1.802(3) . ?
P2 C24 1.801(3) . ?
P2 C25 1.804(3) . ?
C2 C3 1.377(5) . ?
C2 H2A 0.9300 . ?
O3 C19 1.392(3) . ?
O3 C18 1.406(3) . ?
C3 C4 1.351(7) . ?
C3 H3A 0.9300 . ?
O4 C38 1.406(7) . ?
O4 H4B 0.8200 . ?
C4 C5 1.379(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.391(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.397(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.378(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.396(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.378(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.393(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.366(4) . ?
C17 H17A 0.9300 . ?
C19 C20 1.375(4) . ?
C19 C24 1.392(4) . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.384(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H23A 0.9300 . ?
C25 C26 1.381(4) . ?
C25 C30 1.389(4) . ?
C26 C27 1.388(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.365(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.373(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.392(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.384(4) . ?
C31 C36 1.403(4) . ?
C32 C33 1.396(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.376(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.375(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.376(5) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.446(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38B 0.9700 . ?
C38 H38A 0.9700 . ?

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
O1 Mn1 O2 105.51(8) . . ?
O1 Mn1 Cl2 112.84(7) . . ?
O2 Mn1 Cl2 111.90(7) . . ?
O1 Mn1 Cl1 107.23(7) . . ?
O2 Mn1 Cl1 106.26(7) . . ?
Cl2 Mn1 Cl1 112.60(4) . . ?
O1 P1 C7 113.16(13) . . ?
O1 P1 C1 109.50(13) . . ?
C7 P1 C1 108.60(14) . . ?
O1 P1 C13 111.60(12) . . ?
C7 P1 C13 105.44(13) . . ?
C1 P1 C13 108.33(13) . . ?
P1 O1 Mn1 157.29(14) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 P1 123.5(3) . . ?
C6 C1 P1 117.8(3) . . ?
O2 P2 C31 112.54(13) . . ?
O2 P2 C24 113.63(12) . . ?
C31 P2 C24 107.35(13) . . ?
O2 P2 C25 108.14(13) . . ?
C31 P2 C25 107.93(13) . . ?
C24 P2 C25 106.98(13) . . ?
P2 O2 Mn1 155.24(14) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C19 O3 C18 117.8(2) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C38 O4 H4B 109.5 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 P1 120.1(2) . . ?
C8 C7 P1 120.5(2) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C14 C13 C18 116.9(3) . . ?
C14 C13 P1 123.5(2) . . ?
C18 C13 P1 119.6(2) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C17 C18 C13 122.6(3) . . ?
C17 C18 O3 119.7(2) . . ?
C13 C18 O3 117.7(2) . . ?
C20 C19 C24 121.7(3) . . ?
C20 C19 O3 123.2(2) . . ?
C24 C19 O3 115.0(2) . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20A 120.6 . . ?
C21 C20 H20A 120.6 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C19 C24 C23 117.9(3) . . ?
C19 C24 P2 120.3(2) . . ?
C23 C24 P2 121.8(2) . . ?
C26 C25 C30 119.4(3) . . ?
C26 C25 P2 118.0(2) . . ?
C30 C25 P2 122.6(2) . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C25 C30 C29 119.4(3) . . ?
C25 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 P2 123.1(2) . . ?
C36 C31 P2 117.3(2) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 H36A 120.2 . . ?
C31 C36 H36A 120.2 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 C37 107.7(5) . . ?
O4 C38 H38B 110.2 . . ?
C37 C38 H38B 110.2 . . ?
O4 C38 H38A 110.2 . . ?
C37 C38 H38A 110.2 . . ?
H38B C38 H38A 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.183
####################################################################### 
# 
# 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 1030849'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
#===================================================================== 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[MnBr2(DPEPO)].EtOH'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H34 Br2 Mn O4 P2'
_chemical_formula_sum            'C38 H34 Br2 Mn O4 P2'
_chemical_formula_weight         831.35

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.717(5)
_cell_length_b                   12.898(6)
_cell_length_c                   15.304(7)
_cell_angle_alpha                107.441(7)
_cell_angle_beta                 91.153(4)
_cell_angle_gamma                94.176(4)
_cell_volume                     1823.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8086
_cell_measurement_theta_min      2.1033
_cell_measurement_theta_max      27.4642

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3300
_exptl_crystal_size_mid          0.3200
_exptl_crystal_size_min          0.2900
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             838
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 13.6612
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11918
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6323
_reflns_number_gt                5153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.1400P)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         6323
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1981
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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
Br2 Br 0.08469(4) 0.73401(3) 0.09256(2) 0.06329(11) Uani 1 1 d . . .
Mn1 Mn 0.25726(5) 0.83048(4) 0.21620(3) 0.04395(12) Uani 1 1 d . . .
Br1 Br 0.20851(5) 1.02394(3) 0.28583(3) 0.08027(14) Uani 1 1 d . . .
P2 P 0.27440(8) 0.66546(6) 0.35787(5) 0.03899(18) Uani 1 1 d . . .
P1 P 0.60358(8) 0.81559(7) 0.16938(5) 0.04137(19) Uani 1 1 d . . .
O3 O 0.4918(2) 0.62782(18) 0.22855(13) 0.0467(6) Uani 1 1 d . . .
O2 O 0.2621(2) 0.75814(18) 0.31842(14) 0.0472(5) Uani 1 1 d . . .
O1 O 0.4516(2) 0.8314(2) 0.17212(16) 0.0563(6) Uani 1 1 d . . .
C19 C 0.5436(3) 0.6230(2) 0.3115(2) 0.0428(7) Uani 1 1 d . . .
C18 C 0.5739(3) 0.5957(3) 0.15210(19) 0.0447(8) Uani 1 1 d . . .
C24 C 0.4512(3) 0.6430(3) 0.3824(2) 0.0438(8) Uani 1 1 d . . .
C25 C 0.1931(3) 0.5397(3) 0.28434(19) 0.0449(8) Uani 1 1 d . . .
C13 C 0.6334(3) 0.6751(3) 0.11633(19) 0.0416(8) Uani 1 1 d . . .
C31 C 0.1898(3) 0.6979(3) 0.46510(19) 0.0422(8) Uani 1 1 d . . .
C16 C 0.6681(4) 0.4534(3) 0.0357(3) 0.0639(11) Uani 1 1 d . . .
H16A H 0.6801 0.3800 0.0087 0.077 Uiso 1 1 calc R . .
C14 C 0.7115(3) 0.6397(3) 0.0389(2) 0.0542(10) Uani 1 1 d . . .
H14A H 0.7515 0.6904 0.0128 0.065 Uiso 1 1 calc R . .
C7 C 0.6878(3) 0.8528(2) 0.2814(2) 0.0424(8) Uani 1 1 d . . .
C36 C 0.1712(4) 0.8055(3) 0.5097(2) 0.0536(9) Uani 1 1 d . . .
H36A H 0.2043 0.8596 0.4849 0.064 Uiso 1 1 calc R . .
C20 C 0.6794(3) 0.6048(3) 0.3275(2) 0.0489(8) Uani 1 1 d . . .
H20A H 0.7406 0.5901 0.2802 0.059 Uiso 1 1 calc R . .
C1 C 0.6880(3) 0.8946(3) 0.1043(2) 0.0514(9) Uani 1 1 d . . .
C8 C 0.6132(4) 0.8966(3) 0.3591(2) 0.0536(10) Uani 1 1 d . . .
H8A H 0.5220 0.9120 0.3536 0.064 Uiso 1 1 calc R . .
C12 C 0.8248(4) 0.8322(3) 0.2907(2) 0.0534(9) Uani 1 1 d . . .
H12A H 0.8735 0.8024 0.2387 0.064 Uiso 1 1 calc R . .
C26 C 0.2491(4) 0.4403(3) 0.2711(2) 0.0557(10) Uani 1 1 d . . .
H26A H 0.3312 0.4368 0.3019 0.067 Uiso 1 1 calc R . .
C23 C 0.4972(4) 0.6449(3) 0.4690(2) 0.0541(9) Uani 1 1 d . . .
H23A H 0.4358 0.6566 0.5162 0.065 Uiso 1 1 calc R . .
C17 C 0.5865(4) 0.4859(3) 0.1123(2) 0.0571(10) Uani 1 1 d . . .
H17A H 0.5418 0.4345 0.1358 0.068 Uiso 1 1 calc R . .
C30 C 0.0691(3) 0.5436(3) 0.2388(2) 0.0584(10) Uani 1 1 d . . .
H30A H 0.0309 0.6099 0.2475 0.070 Uiso 1 1 calc R . .
C35 C 0.1033(4) 0.8336(3) 0.5916(2) 0.0653(11) Uani 1 1 d . . .
H35A H 0.0915 0.9064 0.6214 0.078 Uiso 1 1 calc R . .
C15 C 0.7301(4) 0.5309(3) 0.0008(2) 0.0618(11) Uani 1 1 d . . .
H15A H 0.7854 0.5095 -0.0493 0.074 Uiso 1 1 calc R . .
C29 C 0.0022(4) 0.4481(4) 0.1799(3) 0.0760(13) Uani 1 1 d . . .
H29A H -0.0815 0.4499 0.1501 0.091 Uiso 1 1 calc R . .
C21 C 0.7214(4) 0.6089(3) 0.4150(3) 0.0640(10) Uani 1 1 d . . .
H21A H 0.8125 0.5972 0.4263 0.077 Uiso 1 1 calc R . .
C32 C 0.1400(4) 0.6191(3) 0.5036(2) 0.0609(10) Uani 1 1 d . . .
H32A H 0.1520 0.5460 0.4748 0.073 Uiso 1 1 calc R . .
C2 C 0.8095(4) 0.9608(3) 0.1332(3) 0.0691(11) Uani 1 1 d . . .
H2A H 0.8548 0.9631 0.1879 0.083 Uiso 1 1 calc R . .
C11 C 0.8887(4) 0.8554(3) 0.3756(3) 0.0629(11) Uani 1 1 d . . .
H11A H 0.9812 0.8433 0.3813 0.075 Uiso 1 1 calc R . .
C22 C 0.6331(4) 0.6298(3) 0.4862(3) 0.0670(11) Uani 1 1 d . . .
H22A H 0.6644 0.6337 0.5450 0.080 Uiso 1 1 calc R . .
C9 C 0.6783(5) 0.9167(4) 0.4446(3) 0.0737(13) Uani 1 1 d . . .
H9A H 0.6291 0.9438 0.4970 0.088 Uiso 1 1 calc R . .
C28 C 0.0613(5) 0.3513(4) 0.1665(3) 0.0773(14) Uani 1 1 d . . .
H28A H 0.0180 0.2880 0.1258 0.093 Uiso 1 1 calc R . .
C34 C 0.0546(4) 0.7563(4) 0.6277(3) 0.0682(11) Uani 1 1 d . . .
H34A H 0.0085 0.7759 0.6822 0.082 Uiso 1 1 calc R . .
C33 C 0.0720(4) 0.6490(3) 0.5855(2) 0.0693(12) Uani 1 1 d . . .
H33A H 0.0386 0.5961 0.6114 0.083 Uiso 1 1 calc R . .
C27 C 0.1814(5) 0.3458(3) 0.2112(3) 0.0707(12) Uani 1 1 d . . .
H27A H 0.2186 0.2791 0.2020 0.085 Uiso 1 1 calc R . .
C10 C 0.8140(5) 0.8972(4) 0.4534(3) 0.0722(13) Uani 1 1 d . . .
H10A H 0.8562 0.9119 0.5114 0.087 Uiso 1 1 calc R . .
C6 C 0.6243(5) 0.8911(4) 0.0201(3) 0.0891(14) Uani 1 1 d . . .
H6A H 0.5416 0.8485 0.0003 0.107 Uiso 1 1 calc R . .
C3 C 0.8624(5) 1.0222(4) 0.0816(4) 0.0959(16) Uani 1 1 d . . .
H3A H 0.9419 1.0684 0.1028 0.115 Uiso 1 1 calc R . .
C5 C 0.6823(6) 0.9493(5) -0.0330(3) 0.1083(16) Uani 1 1 d . . .
H5A H 0.6426 0.9433 -0.0903 0.130 Uiso 1 1 calc R . .
C4 C 0.8018(6) 1.0176(4) -0.0001(4) 0.1049(15) Uani 1 1 d . . .
H4A H 0.8400 1.0602 -0.0344 0.126 Uiso 1 1 calc R . .
O4 O 0.5496(6) 0.7694(5) 0.7092(4) 0.182(3) Uani 1 1 d . . .
H4B H 0.5894 0.8052 0.6797 0.274 Uiso 1 1 calc R . .
C38 C 0.4306(7) 0.8103(7) 0.7359(5) 0.145(3) Uani 1 1 d . . .
H38A H 0.3740 0.8095 0.6828 0.174 Uiso 1 1 calc R . .
H38B H 0.4476 0.8852 0.7744 0.174 Uiso 1 1 calc R . .
C37 C 0.3615(12) 0.7485(7) 0.7845(7) 0.212(4) Uani 1 1 d . . .
H37A H 0.2763 0.7791 0.8048 0.318 Uiso 1 1 calc R . .
H37B H 0.4182 0.7489 0.8368 0.318 Uiso 1 1 calc R . .
H37C H 0.3424 0.6749 0.7456 0.318 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
Br2 Mn1 2.4693(9) . ?
Mn1 O1 2.018(2) . ?
Mn1 O2 2.049(2) . ?
Mn1 Br1 2.4869(13) . ?
P2 O2 1.503(2) . ?
P2 C25 1.790(3) . ?
P2 C31 1.799(3) . ?
P2 C24 1.813(3) . ?
P1 O1 1.506(2) . ?
P1 C1 1.796(4) . ?
P1 C13 1.797(3) . ?
P1 C7 1.797(3) . ?
O3 C19 1.377(4) . ?
O3 C18 1.404(3) . ?
C19 C20 1.387(4) . ?
C19 C24 1.398(4) . ?
C18 C17 1.379(5) . ?
C18 C13 1.395(5) . ?
C24 C23 1.382(5) . ?
C25 C26 1.389(5) . ?
C25 C30 1.392(5) . ?
C13 C14 1.396(4) . ?
C31 C36 1.378(5) . ?
C31 C32 1.383(5) . ?
C16 C15 1.376(6) . ?
C16 C17 1.405(5) . ?
C16 H16A 0.9300 . ?
C14 C15 1.376(6) . ?
C14 H14A 0.9300 . ?
C7 C12 1.389(5) . ?
C7 C8 1.397(4) . ?
C36 C35 1.391(5) . ?
C36 H36A 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20A 0.9300 . ?
C1 C2 1.387(5) . ?
C1 C6 1.405(6) . ?
C8 C9 1.385(5) . ?
C8 H8A 0.9300 . ?
C12 C11 1.367(5) . ?
C12 H12A 0.9300 . ?
C26 C27 1.395(5) . ?
C26 H26A 0.9300 . ?
C23 C22 1.380(5) . ?
C23 H23A 0.9300 . ?
C17 H17A 0.9300 . ?
C30 C29 1.395(5) . ?
C30 H30A 0.9300 . ?
C35 C34 1.341(6) . ?
C35 H35A 0.9300 . ?
C15 H15A 0.9300 . ?
C29 C28 1.373(7) . ?
C29 H29A 0.9300 . ?
C21 C22 1.376(5) . ?
C21 H21A 0.9300 . ?
C32 C33 1.392(5) . ?
C32 H32A 0.9300 . ?
C2 C3 1.360(7) . ?
C2 H2A 0.9300 . ?
C11 C10 1.394(6) . ?
C11 H11A 0.9300 . ?
C22 H22A 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H9A 0.9300 . ?
C28 C27 1.359(7) . ?
C28 H28A 0.9300 . ?
C34 C33 1.365(6) . ?
C34 H34A 0.9300 . ?
C33 H33A 0.9300 . ?
C27 H27A 0.9300 . ?
C10 H10A 0.9300 . ?
C6 C5 1.365(7) . ?
C6 H6A 0.9300 . ?
C3 C4 1.355(8) . ?
C3 H3A 0.9300 . ?
C5 C4 1.393(8) . ?
C5 H5A 0.9300 . ?
C4 H4A 0.9300 . ?
O4 C38 1.327(8) . ?
O4 H4B 0.8200 . ?
C38 C37 1.392(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?

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
O1 Mn1 O2 105.48(10) . . ?
O1 Mn1 Br2 112.76(7) . . ?
O2 Mn1 Br2 111.79(7) . . ?
O1 Mn1 Br1 107.05(7) . . ?
O2 Mn1 Br1 108.09(7) . . ?
Br2 Mn1 Br1 111.34(3) . . ?
O2 P2 C25 112.11(14) . . ?
O2 P2 C31 108.00(14) . . ?
C25 P2 C31 108.12(14) . . ?
O2 P2 C24 113.72(14) . . ?
C25 P2 C24 107.84(15) . . ?
C31 P2 C24 106.78(14) . . ?
O1 P1 C1 110.12(16) . . ?
O1 P1 C13 111.31(13) . . ?
C1 P1 C13 107.80(15) . . ?
O1 P1 C7 113.06(14) . . ?
C1 P1 C7 108.59(15) . . ?
C13 P1 C7 105.72(15) . . ?
C19 O3 C18 118.1(2) . . ?
P2 O2 Mn1 155.53(13) . . ?
P1 O1 Mn1 158.24(17) . . ?
O3 C19 C20 123.8(3) . . ?
O3 C19 C24 115.5(3) . . ?
C20 C19 C24 120.6(3) . . ?
C17 C18 C13 122.5(3) . . ?
C17 C18 O3 118.5(3) . . ?
C13 C18 O3 119.0(3) . . ?
C23 C24 C19 119.1(3) . . ?
C23 C24 P2 122.0(2) . . ?
C19 C24 P2 118.9(2) . . ?
C26 C25 C30 119.6(3) . . ?
C26 C25 P2 122.8(3) . . ?
C30 C25 P2 117.6(3) . . ?
C18 C13 C14 117.3(3) . . ?
C18 C13 P1 119.2(2) . . ?
C14 C13 P1 123.5(3) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 P2 118.6(3) . . ?
C32 C31 P2 122.7(2) . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C12 C7 C8 120.1(3) . . ?
C12 C7 P1 119.9(2) . . ?
C8 C7 P1 120.0(2) . . ?
C31 C36 C35 120.3(4) . . ?
C31 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 P1 124.1(3) . . ?
C6 C1 P1 117.5(3) . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C18 C17 C16 118.7(4) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C25 C30 C29 119.9(4) . . ?
C25 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C28 C29 C30 119.3(4) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C4 C3 C2 121.4(5) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C38 O4 H4B 109.5 . . ?
O4 C38 C37 109.7(8) . . ?
O4 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
O4 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C25 P2 O2 Mn1 -37.5(4) . . . . ?
C31 P2 O2 Mn1 -156.5(3) . . . . ?
C24 P2 O2 Mn1 85.2(3) . . . . ?
O1 Mn1 O2 P2 -68.7(3) . . . . ?
Br2 Mn1 O2 P2 54.2(3) . . . . ?
Br1 Mn1 O2 P2 177.1(3) . . . . ?
C1 P1 O1 Mn1 -161.1(4) . . . . ?
C13 P1 O1 Mn1 79.4(4) . . . . ?
C7 P1 O1 Mn1 -39.5(5) . . . . ?
O2 Mn1 O1 P1 -5.3(4) . . . . ?
Br2 Mn1 O1 P1 -127.6(4) . . . . ?
Br1 Mn1 O1 P1 109.6(4) . . . . ?
C18 O3 C19 C20 10.4(4) . . . . ?
C18 O3 C19 C24 -172.5(3) . . . . ?
C19 O3 C18 C17 74.8(4) . . . . ?
C19 O3 C18 C13 -108.6(3) . . . . ?
O3 C19 C24 C23 -176.9(3) . . . . ?
C20 C19 C24 C23 0.3(5) . . . . ?
O3 C19 C24 P2 3.2(4) . . . . ?
C20 C19 C24 P2 -179.6(2) . . . . ?
O2 P2 C24 C23 123.1(3) . . . . ?
C25 P2 C24 C23 -111.9(3) . . . . ?
C31 P2 C24 C23 4.1(3) . . . . ?
O2 P2 C24 C19 -57.0(3) . . . . ?
C25 P2 C24 C19 68.0(3) . . . . ?
C31 P2 C24 C19 -176.0(2) . . . . ?
O2 P2 C25 C26 140.8(3) . . . . ?
C31 P2 C25 C26 -100.2(3) . . . . ?
C24 P2 C25 C26 14.9(3) . . . . ?
O2 P2 C25 C30 -38.7(3) . . . . ?
C31 P2 C25 C30 80.2(3) . . . . ?
C24 P2 C25 C30 -164.7(3) . . . . ?
C17 C18 C13 C14 -1.9(4) . . . . ?
O3 C18 C13 C14 -178.4(3) . . . . ?
C17 C18 C13 P1 176.7(3) . . . . ?
O3 C18 C13 P1 0.2(4) . . . . ?
O1 P1 C13 C18 -56.8(3) . . . . ?
C1 P1 C13 C18 -177.6(2) . . . . ?
C7 P1 C13 C18 66.4(3) . . . . ?
O1 P1 C13 C14 121.8(3) . . . . ?
C1 P1 C13 C14 0.9(3) . . . . ?
C7 P1 C13 C14 -115.1(3) . . . . ?
O2 P2 C31 C36 -21.5(3) . . . . ?
C25 P2 C31 C36 -143.0(3) . . . . ?
C24 P2 C31 C36 101.2(3) . . . . ?
O2 P2 C31 C32 157.1(3) . . . . ?
C25 P2 C31 C32 35.6(3) . . . . ?
C24 P2 C31 C32 -80.3(3) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
P1 C13 C14 C15 -179.5(3) . . . . ?
O1 P1 C7 C12 173.3(3) . . . . ?
C1 P1 C7 C12 -64.2(3) . . . . ?
C13 P1 C7 C12 51.3(3) . . . . ?
O1 P1 C7 C8 -3.1(3) . . . . ?
C1 P1 C7 C8 119.5(3) . . . . ?
C13 P1 C7 C8 -125.1(3) . . . . ?
C32 C31 C36 C35 -0.2(5) . . . . ?
P2 C31 C36 C35 178.4(3) . . . . ?
O3 C19 C20 C21 175.8(3) . . . . ?
C24 C19 C20 C21 -1.2(5) . . . . ?
O1 P1 C1 C2 132.6(3) . . . . ?
C13 P1 C1 C2 -105.8(3) . . . . ?
C7 P1 C1 C2 8.3(4) . . . . ?
O1 P1 C1 C6 -45.5(4) . . . . ?
C13 P1 C1 C6 76.1(3) . . . . ?
C7 P1 C1 C6 -169.8(3) . . . . ?
C12 C7 C8 C9 -1.2(5) . . . . ?
P1 C7 C8 C9 175.1(3) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
P1 C7 C12 C11 -177.0(3) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
P2 C25 C26 C27 -178.7(3) . . . . ?
C19 C24 C23 C22 1.4(5) . . . . ?
P2 C24 C23 C22 -178.7(3) . . . . ?
C13 C18 C17 C16 3.3(5) . . . . ?
O3 C18 C17 C16 179.8(3) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
P2 C25 C30 C29 179.4(3) . . . . ?
C31 C36 C35 C34 -0.3(6) . . . . ?
C13 C14 C15 C16 2.5(5) . . . . ?
C17 C16 C15 C14 -1.1(6) . . . . ?
C25 C30 C29 C28 -1.2(6) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
P2 C31 C32 C33 -178.2(3) . . . . ?
C6 C1 C2 C3 1.6(6) . . . . ?
P1 C1 C2 C3 -176.5(3) . . . . ?
C7 C12 C11 C10 1.8(6) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C24 C23 C22 C21 -2.3(6) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C30 C29 C28 C27 2.0(7) . . . . ?
C36 C35 C34 C33 0.7(6) . . . . ?
C35 C34 C33 C32 -0.5(6) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C29 C28 C27 C26 -1.3(7) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C12 C11 C10 C9 -1.2(7) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
P1 C1 C6 C5 179.8(4) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C1 C6 C5 C4 -3.8(8) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C6 C5 C4 C3 2.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1030850'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
#===================================================================== 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[MnI2(DPEPO)]'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H28 I2 Mn O3 P2'
_chemical_formula_sum            'C36 H28 I2 Mn O3 P2'
_chemical_formula_weight         879.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_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                   12.244(6)
_cell_length_b                   16.451(7)
_cell_length_c                   18.121(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.496(11)
_cell_angle_gamma                90.00
_cell_volume                     3564(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12379
_cell_measurement_theta_min      2.1051
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       block
_exptl_crystal_colour            'yellow green'
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.3200
_exptl_crystal_size_min          0.2800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1716
_exptl_absorpt_coefficient_mu    2.226
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_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  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30151
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8122
_reflns_number_gt                7154
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0400P)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         8122
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.003
_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
I2 I 0.482867(15) 0.629579(10) 0.785924(9) 0.03243(6) Uani 1 1 d . . .
Mn1 Mn 0.48033(3) 0.73999(2) 0.676710(19) 0.02209(8) Uani 1 1 d . . .
O1 O 0.38032(15) 0.69449(10) 0.58116(9) 0.0280(4) Uani 1 1 d . . .
P1 P 0.31549(6) 0.69351(4) 0.50062(3) 0.02367(13) Uani 1 1 d . . .
C1 C 0.3364(2) 0.59721(16) 0.45848(15) 0.0327(6) Uani 1 1 d . . .
I1 I 0.684085(15) 0.795469(12) 0.664386(10) 0.03891(6) Uani 1 1 d . . .
P2 P 0.31423(5) 0.90433(4) 0.70197(3) 0.02084(13) Uani 1 1 d . . .
O2 O 0.40170(15) 0.84182(10) 0.69750(9) 0.0286(4) Uani 1 1 d . . .
C2 C 0.3459(3) 0.52893(18) 0.50459(19) 0.0474(8) Uani 1 1 d . . .
H2A H 0.3439 0.5344 0.5554 0.057 Uiso 1 1 calc R . .
O3 O 0.20226(15) 0.82144(10) 0.56650(9) 0.0267(4) Uani 1 1 d . . .
C3 C 0.3582(3) 0.4520(2) 0.4747(3) 0.0627(10) Uani 1 1 d . . .
H3A H 0.3630 0.4061 0.5052 0.075 Uiso 1 1 calc R . .
C4 C 0.3633(3) 0.4445(2) 0.4000(3) 0.0687(12) Uani 1 1 d . . .
H4A H 0.3725 0.3935 0.3802 0.082 Uiso 1 1 calc R . .
C5 C 0.3550(4) 0.5118(2) 0.3547(2) 0.0669(11) Uani 1 1 d . . .
H5A H 0.3587 0.5061 0.3042 0.080 Uiso 1 1 calc R . .
C6 C 0.3412(3) 0.5883(2) 0.38340(18) 0.0499(8) Uani 1 1 d . . .
H6A H 0.3352 0.6337 0.3521 0.060 Uiso 1 1 calc R . .
C7 C 0.3520(2) 0.77746(15) 0.44674(13) 0.0264(5) Uani 1 1 d . . .
C8 C 0.4442(2) 0.82541(18) 0.47874(15) 0.0376(6) Uani 1 1 d . . .
H8A H 0.4898 0.8108 0.5248 0.045 Uiso 1 1 calc R . .
C9 C 0.4674(3) 0.8947(2) 0.44173(18) 0.0492(8) Uani 1 1 d . . .
H9A H 0.5276 0.9274 0.4636 0.059 Uiso 1 1 calc R . .
C10 C 0.4015(3) 0.9156(2) 0.37235(17) 0.0483(8) Uani 1 1 d . . .
H10A H 0.4174 0.9624 0.3478 0.058 Uiso 1 1 calc R . .
C11 C 0.3126(3) 0.86730(19) 0.33957(15) 0.0409(7) Uani 1 1 d . . .
H11A H 0.2700 0.8806 0.2922 0.049 Uiso 1 1 calc R . .
C12 C 0.2862(2) 0.79860(17) 0.37700(14) 0.0322(6) Uani 1 1 d . . .
H12A H 0.2247 0.7670 0.3553 0.039 Uiso 1 1 calc R . .
C13 C 0.1659(2) 0.70258(14) 0.49120(13) 0.0242(5) Uani 1 1 d . . .
C14 C 0.0906(2) 0.64599(15) 0.45153(14) 0.0300(6) Uani 1 1 d . . .
H14A H 0.1170 0.5997 0.4315 0.036 Uiso 1 1 calc R . .
C15 C -0.0236(2) 0.65875(17) 0.44192(15) 0.0352(6) Uani 1 1 d . . .
H15A H -0.0738 0.6211 0.4154 0.042 Uiso 1 1 calc R . .
C16 C -0.0628(2) 0.72730(17) 0.47168(15) 0.0366(6) Uani 1 1 d . . .
H16A H -0.1394 0.7357 0.4646 0.044 Uiso 1 1 calc R . .
C17 C 0.0107(2) 0.78395(16) 0.51210(14) 0.0316(6) Uani 1 1 d . . .
H17A H -0.0160 0.8299 0.5324 0.038 Uiso 1 1 calc R . .
C18 C 0.1237(2) 0.77077(14) 0.52145(13) 0.0241(5) Uani 1 1 d . . .
C19 C 0.2035(2) 0.90413(14) 0.55159(13) 0.0233(5) Uani 1 1 d . . .
C20 C 0.1611(2) 0.93696(16) 0.48121(13) 0.0310(6) Uani 1 1 d . . .
H20A H 0.1235 0.9044 0.4419 0.037 Uiso 1 1 calc R . .
C21 C 0.1756(3) 1.01994(16) 0.46985(14) 0.0362(6) Uani 1 1 d . . .
H21A H 0.1489 1.0425 0.4223 0.043 Uiso 1 1 calc R . .
C22 C 0.2293(3) 1.06856(16) 0.52862(15) 0.0374(6) Uani 1 1 d . . .
H22A H 0.2385 1.1238 0.5207 0.045 Uiso 1 1 calc R . .
C23 C 0.2695(2) 1.03511(15) 0.59947(14) 0.0294(5) Uani 1 1 d . . .
H23A H 0.3048 1.0682 0.6391 0.035 Uiso 1 1 calc R . .
C24 C 0.2573(2) 0.95210(14) 0.61204(12) 0.0218(5) Uani 1 1 d . . .
C25 C 0.2003(2) 0.86103(14) 0.73541(13) 0.0255(5) Uani 1 1 d . . .
C26 C 0.0907(2) 0.88945(18) 0.71225(15) 0.0359(6) Uani 1 1 d . . .
H26A H 0.0755 0.9331 0.6790 0.043 Uiso 1 1 calc R . .
C27 C 0.0045(3) 0.8530(2) 0.73850(19) 0.0503(8) Uani 1 1 d . . .
H27A H -0.0685 0.8717 0.7228 0.060 Uiso 1 1 calc R . .
C28 C 0.0282(3) 0.7885(2) 0.7883(2) 0.0588(10) Uani 1 1 d . . .
H28A H -0.0297 0.7636 0.8056 0.071 Uiso 1 1 calc R . .
C29 C 0.1353(3) 0.76063(19) 0.8127(2) 0.0537(9) Uani 1 1 d . . .
H29A H 0.1496 0.7180 0.8472 0.064 Uiso 1 1 calc R . .
C30 C 0.2224(3) 0.79572(16) 0.78620(16) 0.0384(7) Uani 1 1 d . . .
H30A H 0.2949 0.7761 0.8020 0.046 Uiso 1 1 calc R . .
C31 C 0.3769(2) 0.98373(14) 0.76504(12) 0.0255(5) Uani 1 1 d . . .
C32 C 0.3110(3) 1.04138(18) 0.79232(14) 0.0395(7) Uani 1 1 d . . .
H32A H 0.2336 1.0359 0.7818 0.047 Uiso 1 1 calc R . .
C33 C 0.3614(3) 1.1065(2) 0.83500(17) 0.0547(9) Uani 1 1 d . . .
H33A H 0.3178 1.1455 0.8522 0.066 Uiso 1 1 calc R . .
C34 C 0.4754(3) 1.1134(2) 0.85172(18) 0.0579(10) Uani 1 1 d . . .
H34A H 0.5090 1.1573 0.8801 0.070 Uiso 1 1 calc R . .
C35 C 0.5413(3) 1.0557(2) 0.82687(16) 0.0489(8) Uani 1 1 d . . .
H35A H 0.6188 1.0606 0.8395 0.059 Uiso 1 1 calc R . .
C36 C 0.4926(2) 0.99004(16) 0.78300(13) 0.0314(6) Uani 1 1 d . . .
H36A H 0.5368 0.9513 0.7661 0.038 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
I2 Mn1 2.6815(10) . ?
Mn1 O2 2.0079(18) . ?
Mn1 O1 2.0348(18) . ?
Mn1 I1 2.7108(12) . ?
O1 P1 1.5030(18) . ?
P1 C1 1.801(3) . ?
P1 C7 1.803(3) . ?
P1 C13 1.809(3) . ?
C1 C6 1.382(4) . ?
C1 C2 1.390(4) . ?
P2 O2 1.4996(18) . ?
P2 C25 1.786(3) . ?
P2 C31 1.795(2) . ?
P2 C24 1.808(2) . ?
C2 C3 1.398(4) . ?
C2 H2A 0.9300 . ?
O3 C19 1.388(3) . ?
O3 C18 1.395(3) . ?
C3 C4 1.373(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.388(3) . ?
C7 C8 1.396(4) . ?
C8 C9 1.383(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.375(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.396(3) . ?
C13 C14 1.395(3) . ?
C14 C15 1.387(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.389(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9300 . ?
C19 C20 1.379(3) . ?
C19 C24 1.395(3) . ?
C20 C21 1.398(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.386(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.398(3) . ?
C23 H23A 0.9300 . ?
C25 C30 1.402(3) . ?
C25 C26 1.397(4) . ?
C26 C27 1.384(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.383(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.368(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.387(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C36 1.387(4) . ?
C31 C32 1.403(4) . ?
C32 C33 1.386(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.367(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.396(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?

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 O1 104.00(7) . . ?
O2 Mn1 I2 110.86(6) . . ?
O1 Mn1 I2 106.72(6) . . ?
O2 Mn1 I1 102.82(6) . . ?
O1 Mn1 I1 116.67(6) . . ?
I2 Mn1 I1 115.148(18) . . ?
P1 O1 Mn1 157.58(11) . . ?
O1 P1 C1 109.12(11) . . ?
O1 P1 C7 112.14(11) . . ?
C1 P1 C7 111.68(13) . . ?
O1 P1 C13 113.71(11) . . ?
C1 P1 C13 105.46(12) . . ?
C7 P1 C13 104.52(11) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 P1 123.4(2) . . ?
C2 C1 P1 117.2(2) . . ?
O2 P2 C25 111.38(11) . . ?
O2 P2 C31 108.76(11) . . ?
C25 P2 C31 109.40(11) . . ?
O2 P2 C24 112.94(10) . . ?
C25 P2 C24 107.60(12) . . ?
C31 P2 C24 106.62(11) . . ?
P2 O2 Mn1 163.60(12) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C19 O3 C18 120.45(18) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C12 C7 C8 119.6(2) . . ?
C12 C7 P1 121.5(2) . . ?
C8 C7 P1 118.76(19) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12A 120.1 . . ?
C7 C12 H12A 120.1 . . ?
C18 C13 C14 118.6(2) . . ?
C18 C13 P1 118.85(18) . . ?
C14 C13 P1 122.44(19) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
C17 C18 C13 121.8(2) . . ?
C17 C18 O3 121.8(2) . . ?
C13 C18 O3 116.3(2) . . ?
C20 C19 C24 121.6(2) . . ?
C20 C19 O3 123.1(2) . . ?
C24 C19 O3 115.1(2) . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C22 C21 C20 120.5(2) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C19 C24 C23 118.3(2) . . ?
C19 C24 P2 119.12(17) . . ?
C23 C24 P2 122.54(18) . . ?
C30 C25 C26 119.4(3) . . ?
C30 C25 P2 118.3(2) . . ?
C26 C25 P2 122.3(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C29 C28 C27 121.3(3) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 119.5(3) . . ?
C29 C30 H30A 120.3 . . ?
C25 C30 H30A 120.3 . . ?
C36 C31 C32 120.2(2) . . ?
C36 C31 P2 118.56(19) . . ?
C32 C31 P2 121.1(2) . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C31 C36 C35 118.7(3) . . ?
C31 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.091
