# 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_1107w172_0m
_database_code_depnum_ccdc_archive 'CCDC 936454'
_audit_update_record             
;
2013-04-29 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H76 Mn4 N8 O14 P2, 2(Cl O4)'
_chemical_formula_sum            'C76 H76 Cl2 Mn4 N8 O22 P2'
_chemical_formula_weight         1806.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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                   11.156(2)
_cell_length_b                   13.348(2)
_cell_length_c                   13.958(2)
_cell_angle_alpha                71.583(2)
_cell_angle_beta                 78.316(2)
_cell_angle_gamma                78.366(2)
_cell_volume                     1909.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block-like
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(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  ?
_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            13662
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6661
_reflns_number_gt                5600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0515P)²+0.9196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6661
_refine_ls_number_parameters     560
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1125
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_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 0.17771(4) 0.47802(3) 0.96419(3) 0.02263(13) Uani 1 1 d . . .
Mn2 Mn 0.50835(3) 0.11375(3) 1.02481(3) 0.01604(12) Uani 1 1 d . . .
P1 P 0.47561(6) 0.38619(5) 0.93375(5) 0.01638(16) Uani 1 1 d . . .
C1 C 0.1201(2) 0.5222(2) 1.1588(2) 0.0293(7) Uani 1 1 d . . .
C2 C 0.1078(3) 0.5978(3) 1.2130(3) 0.0380(8) Uani 1 1 d . . .
H2 H 0.1063 0.6698 1.1776 0.046 Uiso 1 1 calc R . .
C3 C 0.0980(3) 0.5654(3) 1.3183(3) 0.0462(9) Uani 1 1 d . . .
H3 H 0.0885 0.6163 1.3530 0.055 Uiso 1 1 calc R . .
C4 C 0.1020(3) 0.4583(3) 1.3730(3) 0.0472(9) Uani 1 1 d . . .
H4 H 0.0966 0.4375 1.4438 0.057 Uiso 1 1 calc R . .
C5 C 0.1139(3) 0.3834(3) 1.3220(3) 0.0396(8) Uani 1 1 d . . .
H5 H 0.1170 0.3117 1.3588 0.048 Uiso 1 1 calc R . .
C6 C 0.1217(2) 0.4128(2) 1.2146(2) 0.0309(7) Uani 1 1 d . . .
C7 C 0.1163(2) 0.3341(2) 1.1669(2) 0.0293(7) Uani 1 1 d . . .
H7 H 0.1028 0.2668 1.2096 0.035 Uiso 1 1 calc R . .
C8 C 0.1015(3) 0.2661(2) 1.0293(2) 0.0309(7) Uani 1 1 d . . .
H8A H 0.0141 0.2769 1.0245 0.037 Uiso 1 1 calc R . .
H8B H 0.1228 0.1955 1.0748 0.037 Uiso 1 1 calc R . .
C9 C 0.1775(3) 0.2756(2) 0.9244(2) 0.0303(7) Uani 1 1 d . . .
H9A H 0.2607 0.2377 0.9308 0.036 Uiso 1 1 calc R . .
H9B H 0.1400 0.2449 0.8854 0.036 Uiso 1 1 calc R . .
C10 C 0.1873(2) 0.4255(3) 0.7735(2) 0.0306(7) Uani 1 1 d . . .
H10 H 0.1909 0.3752 0.7393 0.037 Uiso 1 1 calc R . .
C11 C 0.1888(3) 0.5343(3) 0.7130(2) 0.0317(7) Uani 1 1 d . . .
C12 C 0.1924(3) 0.5590(3) 0.6067(3) 0.0427(8) Uani 1 1 d . . .
H12 H 0.2003 0.5037 0.5776 0.051 Uiso 1 1 calc R . .
C13 C 0.1846(3) 0.6614(3) 0.5451(3) 0.0509(10) Uani 1 1 d . . .
H13 H 0.1872 0.6755 0.4752 0.061 Uiso 1 1 calc R . .
C14 C 0.1728(3) 0.7450(3) 0.5878(3) 0.0493(10) Uani 1 1 d . . .
H14 H 0.1662 0.8151 0.5462 0.059 Uiso 1 1 calc R . .
C15 C 0.1710(3) 0.7242(3) 0.6920(3) 0.0386(8) Uani 1 1 d . . .
H15 H 0.1642 0.7805 0.7194 0.046 Uiso 1 1 calc R . .
C16 C 0.1792(2) 0.6192(2) 0.7560(2) 0.0302(7) Uani 1 1 d . . .
C17 C 0.3508(3) 0.0974(2) 1.2223(2) 0.0242(6) Uani 1 1 d . . .
C18 C 0.2350(3) 0.0780(2) 1.2825(2) 0.0301(7) Uani 1 1 d . . .
H18 H 0.1708 0.0720 1.2522 0.036 Uiso 1 1 calc R . .
C19 C 0.2162(3) 0.0678(2) 1.3861(2) 0.0388(8) Uani 1 1 d . . .
H19 H 0.1389 0.0561 1.4240 0.047 Uiso 1 1 calc R . .
C20 C 0.3103(3) 0.0746(2) 1.4349(2) 0.0413(8) Uani 1 1 d . . .
H20 H 0.2962 0.0680 1.5044 0.050 Uiso 1 1 calc R . .
C21 C 0.4239(3) 0.0911(2) 1.3783(2) 0.0337(7) Uani 1 1 d . . .
H21 H 0.4877 0.0942 1.4106 0.040 Uiso 1 1 calc R . .
C22 C 0.4468(3) 0.1035(2) 1.2720(2) 0.0265(6) Uani 1 1 d . . .
C23 C 0.5688(3) 0.1184(2) 1.2196(2) 0.0250(6) Uani 1 1 d . . .
H23 H 0.6259 0.1226 1.2578 0.030 Uiso 1 1 calc R . .
C24 C 0.7363(3) 0.1430(2) 1.0792(2) 0.0272(6) Uani 1 1 d . . .
H24A H 0.7891 0.1160 1.1319 0.033 Uiso 1 1 calc R . .
H24B H 0.7408 0.2185 1.0480 0.033 Uiso 1 1 calc R . .
C25 C 0.7778(2) 0.0830(2) 0.9995(2) 0.0263(6) Uani 1 1 d . . .
H25A H 0.8522 0.1064 0.9554 0.032 Uiso 1 1 calc R . .
H25B H 0.7950 0.0068 1.0320 0.032 Uiso 1 1 calc R . .
C26 C 0.6941(2) 0.1220(2) 0.8426(2) 0.0211(6) Uani 1 1 d . . .
H26 H 0.7755 0.1208 0.8098 0.025 Uiso 1 1 calc R . .
C27 C 0.5977(2) 0.14039(19) 0.7810(2) 0.0198(6) Uani 1 1 d . . .
C28 C 0.6299(3) 0.1743(2) 0.6745(2) 0.0239(6) Uani 1 1 d . . .
H28 H 0.7114 0.1837 0.6467 0.029 Uiso 1 1 calc R . .
C29 C 0.5436(3) 0.1939(2) 0.6100(2) 0.0284(7) Uani 1 1 d . . .
H29 H 0.5658 0.2178 0.5396 0.034 Uiso 1 1 calc R . .
C30 C 0.4222(3) 0.1772(2) 0.6530(2) 0.0253(6) Uani 1 1 d . . .
H30 H 0.3629 0.1910 0.6105 0.030 Uiso 1 1 calc R . .
C31 C 0.3888(3) 0.14062(19) 0.7576(2) 0.0212(6) Uani 1 1 d . . .
H31 H 0.3076 0.1296 0.7845 0.025 Uiso 1 1 calc R . .
C32 C 0.4759(2) 0.12008(19) 0.82328(19) 0.0185(5) Uani 1 1 d . . .
C33 C 0.5051(2) 0.45943(19) 0.80179(19) 0.0183(5) Uani 1 1 d . . .
C34 C 0.5358(3) 0.5718(2) 0.7769(2) 0.0293(7) Uani 1 1 d . . .
H34A H 0.6189 0.5677 0.7902 0.035 Uiso 1 1 calc R . .
H34B H 0.4789 0.6095 0.8209 0.035 Uiso 1 1 calc R . .
C35 C 0.5268(3) 0.6340(2) 0.6648(2) 0.0312(7) Uani 1 1 d . . .
H35A H 0.4404 0.6573 0.6564 0.037 Uiso 1 1 calc R . .
H35B H 0.5668 0.6970 0.6464 0.037 Uiso 1 1 calc R . .
C36 C 0.5875(3) 0.5660(2) 0.5944(2) 0.0292(7) Uani 1 1 d . . .
H36A H 0.6740 0.5431 0.6023 0.035 Uiso 1 1 calc R . .
H36B H 0.5833 0.6081 0.5240 0.035 Uiso 1 1 calc R . .
C37 C 0.5236(3) 0.4687(2) 0.6181(2) 0.0267(6) Uani 1 1 d . . .
H37A H 0.4460 0.4903 0.5908 0.032 Uiso 1 1 calc R . .
H37B H 0.5753 0.4180 0.5847 0.032 Uiso 1 1 calc R . .
C38 C 0.4985(2) 0.4156(2) 0.7305(2) 0.0225(6) Uani 1 1 d . . .
H38 H 0.4769 0.3474 0.7516 0.027 Uiso 1 1 calc R . .
N1 N 0.1284(2) 0.34804(19) 1.06935(19) 0.0269(5) Uani 1 1 d . . .
N2 N 0.1813(2) 0.39125(19) 0.87197(18) 0.0251(5) Uani 1 1 d . . .
N3 N 0.6071(2) 0.12659(16) 1.12373(17) 0.0213(5) Uani 1 1 d . . .
N4 N 0.67474(19) 0.10716(16) 0.94007(16) 0.0185(5) Uani 1 1 d . . .
O1 O 0.12326(18) 0.55730(15) 1.05806(15) 0.0297(5) Uani 1 1 d . . .
O2 O 0.17516(18) 0.60412(15) 0.85576(15) 0.0308(5) Uani 1 1 d . . .
O3 O 0.36398(16) 0.10688(14) 1.12313(14) 0.0218(4) Uani 1 1 d . . .
O4 O 0.44241(16) 0.07627(13) 0.92469(13) 0.0173(4) Uani 1 1 d . . .
O5 O 0.36390(16) 0.44942(13) 0.98443(14) 0.0200(4) Uani 1 1 d . . .
O6 O 0.45955(16) 0.27419(13) 0.94531(13) 0.0193(4) Uani 1 1 d . . .
O7 O 0.59283(16) 0.38040(14) 0.98239(14) 0.0221(4) Uani 1 1 d . . .
H3C H 0.5951 0.4391 0.9886 0.033 Uiso 1 1 calc R . .
O8 O 0.9423(16) 0.8562(10) 0.2125(10) 0.111(5) Uani 0.531(6) 1 d PD A 1
O9 O 1.0260(13) 0.8748(14) 0.3449(11) 0.082(5) Uani 0.531(6) 1 d PD A 1
O10 O 1.0022(4) 1.0164(4) 0.1946(4) 0.0631(18) Uani 0.531(6) 1 d PD A 1
O11 O 0.8282(9) 0.9639(10) 0.3133(11) 0.053(3) Uani 0.531(6) 1 d PD A 1
O8' O 0.9533(15) 0.8900(11) 0.1896(6) 0.087(5) Uani 0.469(6) 1 d PD A 2
O9' O 1.0500(12) 0.8737(17) 0.3294(13) 0.072(5) Uani 0.469(6) 1 d PD A 2
O10' O 0.8776(6) 0.7870(5) 0.3484(7) 0.094(3) Uani 0.469(6) 1 d PD A 2
O11' O 0.8526(13) 0.9743(10) 0.3112(14) 0.074(5) Uani 0.469(6) 1 d PD A 2
Cl1 Cl 0.9491(2) 0.9289(3) 0.2673(2) 0.0387(7) Uani 0.531(6) 1 d PD A 1
Cl1' Cl 0.9346(3) 0.8808(4) 0.2961(3) 0.0434(8) Uani 0.469(6) 1 d PD A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.871(2) . ?
Mn1 O2 1.874(2) . ?
Mn1 N2 1.975(2) . ?
Mn1 N1 1.979(2) . ?
Mn1 O5 2.0952(18) . ?
Mn2 O3 1.8897(18) . ?
Mn2 O4 1.9368(18) . ?
Mn2 N4 1.991(2) . ?
Mn2 N3 1.998(2) . ?
Mn2 O6 2.0945(17) . ?
Mn2 O4 2.3869(17) 2_657 ?
P1 O6 1.4955(18) . ?
P1 O5 1.5368(18) . ?
P1 O7 1.5694(18) . ?
P1 C33 1.790(3) . ?
C1 O1 1.330(3) . ?
C1 C2 1.411(4) . ?
C1 C6 1.420(4) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.427(4) . ?
C7 N1 1.297(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.478(4) . ?
C8 C9 1.517(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.490(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.297(4) . ?
C10 C11 1.432(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(4) . ?
C11 C16 1.419(4) . ?
C12 C13 1.361(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9300 . ?
C16 O2 1.335(3) . ?
C17 O3 1.329(3) . ?
C17 C18 1.415(4) . ?
C17 C22 1.416(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.415(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.428(4) . ?
C23 N3 1.297(4) . ?
C23 H23 0.9300 . ?
C24 N3 1.481(4) . ?
C24 C25 1.516(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N4 1.478(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.290(3) . ?
C26 C27 1.447(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(4) . ?
C27 C32 1.410(4) . ?
C28 C29 1.381(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.383(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9300 . ?
C32 O4 1.355(3) . ?
C33 C38 1.324(4) . ?
C33 C34 1.522(4) . ?
C34 C35 1.535(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.515(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.520(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.497(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
O4 Mn2 2.3869(17) 2_657 ?
O7 H3C 0.8200 . ?
O8 Cl1 1.434(7) . ?
O9 Cl1 1.436(7) . ?
O10 Cl1 1.425(5) . ?
O11 Cl1 1.426(7) . ?
O8' Cl1' 1.428(7) . ?
O9' Cl1' 1.431(8) . ?
O10' Cl1' 1.436(6) . ?
O11' Cl1' 1.437(8) . ?

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 90.45(9) . . ?
O1 Mn1 N2 162.61(9) . . ?
O2 Mn1 N2 91.82(10) . . ?
O1 Mn1 N1 90.58(10) . . ?
O2 Mn1 N1 162.25(9) . . ?
N2 Mn1 N1 82.12(10) . . ?
O1 Mn1 O5 95.16(8) . . ?
O2 Mn1 O5 100.67(8) . . ?
N2 Mn1 O5 101.34(8) . . ?
N1 Mn1 O5 96.88(8) . . ?
O3 Mn2 O4 96.85(8) . . ?
O3 Mn2 N4 170.74(8) . . ?
O4 Mn2 N4 89.49(8) . . ?
O3 Mn2 N3 91.22(9) . . ?
O4 Mn2 N3 167.24(8) . . ?
N4 Mn2 N3 81.42(9) . . ?
O3 Mn2 O6 95.17(7) . . ?
O4 Mn2 O6 87.65(7) . . ?
N4 Mn2 O6 91.81(8) . . ?
N3 Mn2 O6 101.49(8) . . ?
O3 Mn2 O4 90.87(7) . 2_657 ?
O4 Mn2 O4 78.16(7) . 2_657 ?
N4 Mn2 O4 83.82(7) . 2_657 ?
N3 Mn2 O4 91.90(7) . 2_657 ?
O6 Mn2 O4 165.16(7) . 2_657 ?
O6 P1 O5 114.05(10) . . ?
O6 P1 O7 107.54(10) . . ?
O5 P1 O7 109.18(10) . . ?
O6 P1 C33 110.90(11) . . ?
O5 P1 C33 107.75(11) . . ?
O7 P1 C33 107.21(11) . . ?
O1 C1 C2 118.4(3) . . ?
O1 C1 C6 122.8(3) . . ?
C2 C1 C6 118.7(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 119.1(3) . . ?
C1 C6 C7 121.7(3) . . ?
N1 C7 C6 125.9(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 C9 108.4(2) . . ?
N1 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 107.6(2) . . ?
N2 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
N2 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 C11 125.5(3) . . ?
N2 C10 H10 117.3 . . ?
C11 C10 H10 117.3 . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C10 118.6(3) . . ?
C16 C11 C10 122.9(3) . . ?
C13 C12 C11 122.0(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
O2 C16 C15 118.0(3) . . ?
O2 C16 C11 123.0(3) . . ?
C15 C16 C11 119.0(3) . . ?
O3 C17 C18 118.4(3) . . ?
O3 C17 C22 123.9(2) . . ?
C18 C17 C22 117.7(3) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.6(3) . . ?
C21 C22 C23 117.8(3) . . ?
C17 C22 C23 122.6(3) . . ?
N3 C23 C22 125.9(3) . . ?
N3 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
N3 C24 C25 107.3(2) . . ?
N3 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
N3 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
N4 C25 C24 106.2(2) . . ?
N4 C25 H25A 110.5 . . ?
C24 C25 H25A 110.5 . . ?
N4 C25 H25B 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
N4 C26 C27 124.3(2) . . ?
N4 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C28 C27 C32 119.3(2) . . ?
C28 C27 C26 117.8(2) . . ?
C32 C27 C26 122.8(2) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
O4 C32 C31 119.0(2) . . ?
O4 C32 C27 122.2(2) . . ?
C31 C32 C27 118.8(2) . . ?
C38 C33 C34 122.8(2) . . ?
C38 C33 P1 119.8(2) . . ?
C34 C33 P1 117.42(19) . . ?
C33 C34 C35 111.3(2) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.3(2) . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 110.8(2) . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 112.0(2) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C33 C38 C37 124.3(2) . . ?
C33 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
C7 N1 C8 120.8(3) . . ?
C7 N1 Mn1 124.1(2) . . ?
C8 N1 Mn1 115.08(19) . . ?
C10 N2 C9 119.1(2) . . ?
C10 N2 Mn1 126.4(2) . . ?
C9 N2 Mn1 114.47(18) . . ?
C23 N3 C24 120.1(2) . . ?
C23 N3 Mn2 126.0(2) . . ?
C24 N3 Mn2 113.79(18) . . ?
C26 N4 C25 121.7(2) . . ?
C26 N4 Mn2 124.76(18) . . ?
C25 N4 Mn2 113.53(17) . . ?
C1 O1 Mn1 127.44(17) . . ?
C16 O2 Mn1 130.26(19) . . ?
C17 O3 Mn2 129.68(17) . . ?
C32 O4 Mn2 121.13(15) . . ?
C32 O4 Mn2 112.58(13) . 2_657 ?
Mn2 O4 Mn2 101.84(7) . 2_657 ?
P1 O5 Mn1 129.43(11) . . ?
P1 O6 Mn2 144.19(11) . . ?
P1 O7 H3C 109.5 . . ?
O10 Cl1 O11 110.9(6) . . ?
O10 Cl1 O8 106.5(6) . . ?
O11 Cl1 O8 109.8(8) . . ?
O10 Cl1 O9 111.1(7) . . ?
O11 Cl1 O9 109.8(9) . . ?
O8 Cl1 O9 108.6(9) . . ?
O8' Cl1' O9' 110.4(9) . . ?
O8' Cl1' O10' 107.1(7) . . ?
O9' Cl1' O10' 111.4(8) . . ?
O8' Cl1' O11' 107.4(9) . . ?
O9' Cl1' O11' 110.2(10) . . ?
O10' Cl1' O11' 110.2(7) . . ?

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
O1 C1 C2 C3 176.8(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 -171.1(3) . . . . ?
O1 C1 C6 C5 -177.9(2) . . . . ?
C2 C1 C6 C5 -1.4(4) . . . . ?
O1 C1 C6 C7 -5.5(4) . . . . ?
C2 C1 C6 C7 171.0(3) . . . . ?
C5 C6 C7 N1 -176.4(3) . . . . ?
C1 C6 C7 N1 11.2(4) . . . . ?
N1 C8 C9 N2 -37.2(3) . . . . ?
N2 C10 C11 C12 -178.4(3) . . . . ?
N2 C10 C11 C16 -2.4(4) . . . . ?
C16 C11 C12 C13 -1.2(4) . . . . ?
C10 C11 C12 C13 175.0(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C14 C15 C16 O2 -179.1(3) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C12 C11 C16 O2 -180.0(2) . . . . ?
C10 C11 C16 O2 4.0(4) . . . . ?
C12 C11 C16 C15 1.4(4) . . . . ?
C10 C11 C16 C15 -174.7(3) . . . . ?
O3 C17 C18 C19 -179.8(2) . . . . ?
C22 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C17 -0.9(4) . . . . ?
C20 C21 C22 C23 -178.9(3) . . . . ?
O3 C17 C22 C21 -179.3(2) . . . . ?
C18 C17 C22 C21 -0.5(4) . . . . ?
O3 C17 C22 C23 -1.4(4) . . . . ?
C18 C17 C22 C23 177.4(2) . . . . ?
C21 C22 C23 N3 177.0(3) . . . . ?
C17 C22 C23 N3 -1.0(4) . . . . ?
N3 C24 C25 N4 44.5(3) . . . . ?
N4 C26 C27 C28 168.7(2) . . . . ?
N4 C26 C27 C32 -15.0(4) . . . . ?
C32 C27 C28 C29 3.7(4) . . . . ?
C26 C27 C28 C29 -179.8(2) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C31 C32 O4 -174.8(2) . . . . ?
C30 C31 C32 C27 1.9(4) . . . . ?
C28 C27 C32 O4 172.7(2) . . . . ?
C26 C27 C32 O4 -3.6(4) . . . . ?
C28 C27 C32 C31 -3.8(4) . . . . ?
C26 C27 C32 C31 179.8(2) . . . . ?
O6 P1 C33 C38 6.3(2) . . . . ?
O5 P1 C33 C38 -119.1(2) . . . . ?
O7 P1 C33 C38 123.5(2) . . . . ?
O6 P1 C33 C34 -174.34(19) . . . . ?
O5 P1 C33 C34 60.2(2) . . . . ?
O7 P1 C33 C34 -57.2(2) . . . . ?
C38 C33 C34 C35 13.4(4) . . . . ?
P1 C33 C34 C35 -165.9(2) . . . . ?
C33 C34 C35 C36 -44.3(3) . . . . ?
C34 C35 C36 C37 61.4(3) . . . . ?
C35 C36 C37 C38 -44.8(3) . . . . ?
C34 C33 C38 C37 1.9(4) . . . . ?
P1 C33 C38 C37 -178.8(2) . . . . ?
C36 C37 C38 C33 14.0(4) . . . . ?
C6 C7 N1 C8 -170.3(3) . . . . ?
C6 C7 N1 Mn1 7.8(4) . . . . ?
C9 C8 N1 C7 -153.4(2) . . . . ?
C9 C8 N1 Mn1 28.3(3) . . . . ?
O1 Mn1 N1 C7 -22.8(2) . . . . ?
O2 Mn1 N1 C7 -116.1(3) . . . . ?
N2 Mn1 N1 C7 173.0(2) . . . . ?
O5 Mn1 N1 C7 72.4(2) . . . . ?
O1 Mn1 N1 C8 155.38(18) . . . . ?
O2 Mn1 N1 C8 62.1(4) . . . . ?
N2 Mn1 N1 C8 -8.78(18) . . . . ?
O5 Mn1 N1 C8 -109.35(18) . . . . ?
C11 C10 N2 C9 178.6(2) . . . . ?
C11 C10 N2 Mn1 -1.9(4) . . . . ?
C8 C9 N2 C10 -148.4(2) . . . . ?
C8 C9 N2 Mn1 32.1(3) . . . . ?
O1 Mn1 N2 C10 100.9(4) . . . . ?
O2 Mn1 N2 C10 3.5(2) . . . . ?
N1 Mn1 N2 C10 166.8(2) . . . . ?
O5 Mn1 N2 C10 -97.7(2) . . . . ?
O1 Mn1 N2 C9 -79.6(4) . . . . ?
O2 Mn1 N2 C9 -176.97(17) . . . . ?
N1 Mn1 N2 C9 -13.72(17) . . . . ?
O5 Mn1 N2 C9 81.76(18) . . . . ?
C22 C23 N3 C24 179.4(2) . . . . ?
C22 C23 N3 Mn2 -3.1(4) . . . . ?
C25 C24 N3 C23 144.7(2) . . . . ?
C25 C24 N3 Mn2 -33.1(3) . . . . ?
O3 Mn2 N3 C23 6.5(2) . . . . ?
O4 Mn2 N3 C23 -122.9(4) . . . . ?
N4 Mn2 N3 C23 -167.9(2) . . . . ?
O6 Mn2 N3 C23 102.0(2) . . . . ?
O4 Mn2 N3 C23 -84.4(2) 2_657 . . . ?
O3 Mn2 N3 C24 -175.81(17) . . . . ?
O4 Mn2 N3 C24 54.8(4) . . . . ?
N4 Mn2 N3 C24 9.83(17) . . . . ?
O6 Mn2 N3 C24 -80.28(17) . . . . ?
O4 Mn2 N3 C24 93.28(17) 2_657 . . . ?
C27 C26 N4 C25 176.7(2) . . . . ?
C27 C26 N4 Mn2 -3.3(4) . . . . ?
C24 C25 N4 C26 141.4(2) . . . . ?
C24 C25 N4 Mn2 -38.6(2) . . . . ?
O3 Mn2 N4 C26 159.2(4) . . . . ?
O4 Mn2 N4 C26 25.8(2) . . . . ?
N3 Mn2 N4 C26 -163.2(2) . . . . ?
O6 Mn2 N4 C26 -61.8(2) . . . . ?
O4 Mn2 N4 C26 104.0(2) 2_657 . . . ?
O3 Mn2 N4 C25 -20.7(6) . . . . ?
O4 Mn2 N4 C25 -154.13(17) . . . . ?
N3 Mn2 N4 C25 16.89(17) . . . . ?
O6 Mn2 N4 C25 118.24(17) . . . . ?
O4 Mn2 N4 C25 -75.98(17) 2_657 . . . ?
C2 C1 O1 Mn1 163.2(2) . . . . ?
C6 C1 O1 Mn1 -20.3(4) . . . . ?
O2 Mn1 O1 C1 -168.4(2) . . . . ?
N2 Mn1 O1 C1 94.1(4) . . . . ?
N1 Mn1 O1 C1 29.4(2) . . . . ?
O5 Mn1 O1 C1 -67.6(2) . . . . ?
C15 C16 O2 Mn1 177.6(2) . . . . ?
C11 C16 O2 Mn1 -1.1(4) . . . . ?
O1 Mn1 O2 C16 -164.8(2) . . . . ?
N2 Mn1 O2 C16 -2.0(2) . . . . ?
N1 Mn1 O2 C16 -71.5(4) . . . . ?
O5 Mn1 O2 C16 99.9(2) . . . . ?
C18 C17 O3 Mn2 -170.66(18) . . . . ?
C22 C17 O3 Mn2 8.1(4) . . . . ?
O4 Mn2 O3 C17 161.0(2) . . . . ?
N4 Mn2 O3 C17 28.0(6) . . . . ?
N3 Mn2 O3 C17 -9.1(2) . . . . ?
O6 Mn2 O3 C17 -110.7(2) . . . . ?
O4 Mn2 O3 C17 82.8(2) 2_657 . . . ?
C31 C32 O4 Mn2 -145.62(18) . . . . ?
C27 C32 O4 Mn2 37.9(3) . . . . ?
C31 C32 O4 Mn2 93.7(2) . . . 2_657 ?
C27 C32 O4 Mn2 -82.8(2) . . . 2_657 ?
O3 Mn2 O4 C32 144.76(17) . . . . ?
N4 Mn2 O4 C32 -42.00(17) . . . . ?
N3 Mn2 O4 C32 -86.4(4) . . . . ?
O6 Mn2 O4 C32 49.83(17) . . . . ?
O4 Mn2 O4 C32 -125.79(19) 2_657 . . . ?
O3 Mn2 O4 Mn2 -89.45(8) . . . 2_657 ?
N4 Mn2 O4 Mn2 83.79(8) . . . 2_657 ?
N3 Mn2 O4 Mn2 39.4(4) . . . 2_657 ?
O6 Mn2 O4 Mn2 175.62(7) . . . 2_657 ?
O4 Mn2 O4 Mn2 0.0 2_657 . . 2_657 ?
O6 P1 O5 Mn1 -54.79(16) . . . . ?
O7 P1 O5 Mn1 -175.09(12) . . . . ?
C33 P1 O5 Mn1 68.79(16) . . . . ?
O1 Mn1 O5 P1 179.37(14) . . . . ?
O2 Mn1 O5 P1 -89.19(15) . . . . ?
N2 Mn1 O5 P1 4.87(16) . . . . ?
N1 Mn1 O5 P1 88.17(15) . . . . ?
O5 P1 O6 Mn2 -103.14(19) . . . . ?
O7 P1 O6 Mn2 18.1(2) . . . . ?
C33 P1 O6 Mn2 135.00(18) . . . . ?
O3 Mn2 O6 P1 96.07(19) . . . . ?
O4 Mn2 O6 P1 -167.26(19) . . . . ?
N4 Mn2 O6 P1 -77.8(2) . . . . ?
N3 Mn2 O6 P1 3.8(2) . . . . ?
O4 Mn2 O6 P1 -150.3(2) 2_657 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_110720bm
_database_code_depnum_ccdc_archive 'CCDC 936455'
_audit_update_record             
;
2013-04-29 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H68 Mn4 N8 O14 P2, 2(Cl O4)'
_chemical_formula_sum            'C76 H68 Cl2 Mn4 N8 O22 P2'
_chemical_formula_weight         1797.98

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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                   10.3834(14)
_cell_length_b                   13.5318(18)
_cell_length_c                   14.655(2)
_cell_angle_alpha                99.066(2)
_cell_angle_beta                 109.949(3)
_cell_angle_gamma                100.997(2)
_cell_volume                     1843.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block-like
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      163(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  ?
_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            9232
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6380
_reflns_number_gt                4888
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0547P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6380
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_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 0.48442(4) 0.57987(3) 0.09419(3) 0.02956(14) Uani 1 1 d . . .
Mn2 Mn 0.49766(5) 0.86583(3) 0.45382(3) 0.03186(14) Uani 1 1 d . . .
P1 P 0.40865(9) 0.62230(6) 0.29873(6) 0.0353(2) Uani 1 1 d . . .
C1 C 0.7747(3) 0.6381(2) 0.2411(2) 0.0331(7) Uani 1 1 d . . .
C2 C 0.8862(3) 0.6078(3) 0.3044(3) 0.0433(8) Uani 1 1 d . . .
H2 H 0.8720 0.5399 0.3114 0.052 Uiso 1 1 calc R . .
C3 C 1.0170(4) 0.6771(3) 0.3565(3) 0.0565(10) Uani 1 1 d . . .
H3 H 1.0902 0.6552 0.3982 0.068 Uiso 1 1 calc R . .
C4 C 1.0420(4) 0.7785(3) 0.3481(3) 0.0600(11) Uani 1 1 d . . .
H4 H 1.1316 0.8242 0.3826 0.072 Uiso 1 1 calc R . .
C5 C 0.9337(4) 0.8104(3) 0.2888(3) 0.0525(10) Uani 1 1 d . . .
H5 H 0.9497 0.8791 0.2841 0.063 Uiso 1 1 calc R . .
C6 C 0.7977(3) 0.7424(2) 0.2342(2) 0.0362(8) Uani 1 1 d . . .
C7 C 0.6886(3) 0.7825(2) 0.1746(2) 0.0397(8) Uani 1 1 d . . .
H7 H 0.7126 0.8528 0.1763 0.048 Uiso 1 1 calc R . .
C8 C 0.4530(4) 0.7815(2) 0.0676(3) 0.0472(9) Uani 1 1 d . . .
H8A H 0.4986 0.8452 0.0561 0.057 Uiso 1 1 calc R . .
H8B H 0.4001 0.7984 0.1084 0.057 Uiso 1 1 calc R . .
C9 C 0.3547(4) 0.7080(2) -0.0302(3) 0.0454(9) Uani 1 1 d . . .
H9A H 0.2680 0.7292 -0.0568 0.055 Uiso 1 1 calc R . .
H9B H 0.3996 0.7072 -0.0785 0.055 Uiso 1 1 calc R . .
C10 C 0.1999(3) 0.5402(2) -0.0536(2) 0.0389(8) Uani 1 1 d . . .
H10 H 0.1281 0.5611 -0.0978 0.047 Uiso 1 1 calc R . .
C11 C 0.1648(3) 0.4380(2) -0.0382(2) 0.0366(8) Uani 1 1 d . . .
C12 C 0.0220(4) 0.3821(3) -0.0743(3) 0.0527(10) Uani 1 1 d . . .
H12 H -0.0478 0.4120 -0.1081 0.063 Uiso 1 1 calc R . .
C13 C -0.0174(4) 0.2849(3) -0.0614(3) 0.0632(11) Uani 1 1 d . . .
H13 H -0.1129 0.2496 -0.0847 0.076 Uiso 1 1 calc R . .
C14 C 0.0859(4) 0.2400(3) -0.0134(3) 0.0579(10) Uani 1 1 d . . .
H14 H 0.0593 0.1740 -0.0039 0.069 Uiso 1 1 calc R . .
C15 C 0.2279(4) 0.2904(2) 0.0209(3) 0.0440(9) Uani 1 1 d . . .
H15 H 0.2959 0.2580 0.0526 0.053 Uiso 1 1 calc R . .
C16 C 0.2700(3) 0.3893(2) 0.0086(2) 0.0331(7) Uani 1 1 d . . .
C17 C 0.3737(3) 0.9688(2) 0.3038(2) 0.0344(7) Uani 1 1 d . . .
C18 C 0.2466(4) 0.9793(3) 0.2383(3) 0.0473(9) Uani 1 1 d . . .
H18 H 0.1658 0.9655 0.2533 0.057 Uiso 1 1 calc R . .
C19 C 0.2382(4) 1.0096(3) 0.1517(3) 0.0553(10) Uani 1 1 d . . .
H19 H 0.1515 1.0141 0.1079 0.066 Uiso 1 1 calc R . .
C20 C 0.3587(5) 1.0338(3) 0.1289(3) 0.0596(11) Uani 1 1 d . . .
H20 H 0.3533 1.0557 0.0710 0.072 Uiso 1 1 calc R . .
C21 C 0.4835(4) 1.0249(3) 0.1923(3) 0.0499(9) Uani 1 1 d . . .
H21 H 0.5643 1.0426 0.1779 0.060 Uiso 1 1 calc R . .
C22 C 0.4944(4) 0.9897(2) 0.2789(2) 0.0388(8) Uani 1 1 d . . .
C23 C 0.6294(4) 0.9815(2) 0.3423(3) 0.0409(8) Uani 1 1 d . . .
H23 H 0.7087 1.0123 0.3308 0.049 Uiso 1 1 calc R . .
C24 C 0.7932(3) 0.9369(3) 0.4800(3) 0.0486(9) Uani 1 1 d . . .
H24A H 0.8295 0.9957 0.5375 0.058 Uiso 1 1 calc R . .
H24B H 0.8569 0.9427 0.4446 0.058 Uiso 1 1 calc R . .
C25 C 0.7820(3) 0.8372(3) 0.5129(3) 0.0496(9) Uani 1 1 d . . .
H25A H 0.7722 0.7805 0.4594 0.059 Uiso 1 1 calc R . .
H25B H 0.8666 0.8422 0.5704 0.059 Uiso 1 1 calc R . .
C26 C 0.6549(4) 0.7755(2) 0.6106(3) 0.0419(8) Uani 1 1 d . . .
H26 H 0.7386 0.7609 0.6474 0.050 Uiso 1 1 calc R . .
C27 C 0.5374(4) 0.7478(2) 0.6390(2) 0.0388(8) Uani 1 1 d . . .
C28 C 0.5505(4) 0.6905(3) 0.7123(3) 0.0509(9) Uani 1 1 d . . .
H28 H 0.6361 0.6746 0.7421 0.061 Uiso 1 1 calc R . .
C29 C 0.4415(4) 0.6577(3) 0.7408(3) 0.0546(10) Uani 1 1 d . . .
H29 H 0.4509 0.6181 0.7880 0.066 Uiso 1 1 calc R . .
C30 C 0.3158(4) 0.6846(3) 0.6981(3) 0.0521(10) Uani 1 1 d . . .
H30 H 0.2410 0.6635 0.7179 0.063 Uiso 1 1 calc R . .
C31 C 0.2990(4) 0.7415(2) 0.6275(2) 0.0417(8) Uani 1 1 d . . .
H31 H 0.2138 0.7590 0.6008 0.050 Uiso 1 1 calc R . .
C32 C 0.4073(3) 0.7734(2) 0.5953(2) 0.0316(7) Uani 1 1 d . . .
C33 C 0.2861(3) 0.5320(2) 0.3264(2) 0.0366(8) Uani 1 1 d . . .
C34 C 0.1727(3) 0.4580(2) 0.2501(3) 0.0445(9) Uani 1 1 d . . .
H34 H 0.1598 0.4559 0.1837 0.053 Uiso 1 1 calc R . .
C35 C 0.0801(4) 0.3884(3) 0.2719(3) 0.0580(11) Uani 1 1 d . . .
H35 H 0.0059 0.3385 0.2203 0.070 Uiso 1 1 calc R . .
C36 C 0.0957(4) 0.3916(3) 0.3697(4) 0.0675(13) Uani 1 1 d . . .
H36 H 0.0312 0.3449 0.3838 0.081 Uiso 1 1 calc R . .
C37 C 0.2062(5) 0.4638(3) 0.4459(3) 0.0642(11) Uani 1 1 d . . .
H37 H 0.2164 0.4667 0.5119 0.077 Uiso 1 1 calc R . .
C38 C 0.3020(4) 0.5319(3) 0.4248(3) 0.0523(10) Uani 1 1 d . . .
H38 H 0.3789 0.5789 0.4771 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.88701(11) 0.08549(8) 0.18155(9) 0.0598(3) Uani 1 1 d . . .
N1 N 0.5608(3) 0.73060(18) 0.11922(19) 0.0338(6) Uani 1 1 d . . .
N2 N 0.3231(3) 0.60480(19) -0.01111(18) 0.0325(6) Uani 1 1 d . . .
N3 N 0.6496(3) 0.93470(19) 0.4139(2) 0.0361(6) Uani 1 1 d . . .
N4 N 0.6564(3) 0.81885(19) 0.5390(2) 0.0366(6) Uani 1 1 d . . .
O1 O 0.6509(2) 0.56744(14) 0.19002(15) 0.0342(5) Uani 1 1 d . . .
O2 O 0.4100(2) 0.43511(14) 0.03803(15) 0.0331(5) Uani 1 1 d . . .
O3 O 0.3795(2) 0.94457(16) 0.39012(16) 0.0382(5) Uani 1 1 d . . .
O4 O 0.3864(2) 0.82777(15) 0.52620(15) 0.0348(5) Uani 1 1 d . . .
O5 O 0.3738(2) 0.59170(16) 0.18845(16) 0.0421(6) Uani 1 1 d . . .
O6 O 0.4131(2) 0.73100(16) 0.34078(16) 0.0449(6) Uani 1 1 d . . .
O7 O 0.5594(2) 0.60543(18) 0.35879(17) 0.0506(6) Uani 1 1 d . . .
H7D H 0.5874 0.5952 0.3112 0.076 Uiso 1 1 d R . .
O8 O 0.8410(6) -0.0120(3) 0.1203(3) 0.174(2) Uani 1 1 d . . .
O9 O 0.9092(4) 0.0720(3) 0.2788(3) 0.1287(14) Uani 1 1 d . . .
O10 O 1.0153(5) 0.1377(3) 0.1833(4) 0.163(2) Uani 1 1 d . . .
O11 O 0.7946(5) 0.1434(4) 0.1567(4) 0.171(2) Uani 1 1 d . . .


_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 1.8753(19) . ?
Mn1 O2 1.8952(19) . ?
Mn1 N1 1.968(2) . ?
Mn1 N2 1.979(2) . ?
Mn1 O5 2.082(2) . ?
Mn2 O4 1.873(2) . ?
Mn2 O3 1.882(2) . ?
Mn2 N4 1.981(2) . ?
Mn2 N3 1.985(3) . ?
Mn2 O6 2.071(2) . ?
P1 O6 1.488(2) . ?
P1 O5 1.499(2) . ?
P1 O7 1.593(2) . ?
P1 C33 1.786(3) . ?
P1 H7D 1.9133 . ?
C1 O1 1.332(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(4) . ?
C7 N1 1.281(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.476(4) . ?
C8 C9 1.500(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.465(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.283(4) . ?
C10 C11 1.435(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(4) . ?
C11 C16 1.416(4) . ?
C12 C13 1.363(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 O2 1.352(3) . ?
C17 O3 1.341(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.412(4) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.352(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.430(4) . ?
C23 N3 1.288(4) . ?
C23 H23 0.9300 . ?
C24 N3 1.466(4) . ?
C24 C25 1.500(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N4 1.469(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.283(4) . ?
C26 C27 1.422(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.406(4) . ?
C27 C32 1.419(4) . ?
C28 C29 1.357(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9300 . ?
C32 O4 1.327(3) . ?
C33 C34 1.392(4) . ?
C33 C38 1.394(5) . ?
C34 C35 1.369(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.368(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.373(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
Cl1 O11 1.344(3) . ?
Cl1 O8 1.367(4) . ?
Cl1 O10 1.373(4) . ?
Cl1 O9 1.411(4) . ?
O7 H7D 0.8438 . ?

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 94.41(8) . . ?
O1 Mn1 N1 92.20(9) . . ?
O2 Mn1 N1 165.81(10) . . ?
O1 Mn1 N2 173.42(10) . . ?
O2 Mn1 N2 89.74(9) . . ?
N1 Mn1 N2 82.66(10) . . ?
O1 Mn1 O5 96.24(9) . . ?
O2 Mn1 O5 97.00(9) . . ?
N1 Mn1 O5 94.74(10) . . ?
N2 Mn1 O5 88.30(10) . . ?
O4 Mn2 O3 93.01(9) . . ?
O4 Mn2 N4 91.97(10) . . ?
O3 Mn2 N4 165.15(10) . . ?
O4 Mn2 N3 163.69(10) . . ?
O3 Mn2 N3 90.10(10) . . ?
N4 Mn2 N3 81.35(11) . . ?
O4 Mn2 O6 96.75(9) . . ?
O3 Mn2 O6 97.84(9) . . ?
N4 Mn2 O6 95.45(9) . . ?
N3 Mn2 O6 98.68(10) . . ?
O6 P1 O5 116.64(13) . . ?
O6 P1 O7 106.76(13) . . ?
O5 P1 O7 109.96(13) . . ?
O6 P1 C33 110.99(14) . . ?
O5 P1 C33 107.62(14) . . ?
O7 P1 C33 104.17(13) . . ?
O6 P1 H7D 116.2 . . ?
O5 P1 H7D 84.6 . . ?
O7 P1 H7D 25.8 . . ?
C33 P1 H7D 118.2 . . ?
O1 C1 C2 118.6(3) . . ?
O1 C1 C6 123.0(3) . . ?
C2 C1 C6 118.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 118.4(3) . . ?
C1 C6 C7 122.9(3) . . ?
N1 C7 C6 126.0(3) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
N1 C8 C9 108.1(2) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 107.3(3) . . ?
N2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
N2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
N2 C10 C11 124.9(3) . . ?
N2 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C10 119.3(3) . . ?
C16 C11 C10 122.2(3) . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
O2 C16 C15 119.3(3) . . ?
O2 C16 C11 121.7(3) . . ?
C15 C16 C11 119.0(3) . . ?
O3 C17 C18 119.3(3) . . ?
O3 C17 C22 122.3(3) . . ?
C18 C17 C22 118.3(3) . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.8(4) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.1(3) . . ?
C21 C22 C23 118.9(3) . . ?
C17 C22 C23 121.9(3) . . ?
N3 C23 C22 125.0(3) . . ?
N3 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
N3 C24 C25 106.8(3) . . ?
N3 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
N3 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
N4 C25 C24 107.4(3) . . ?
N4 C25 H25A 110.2 . . ?
C24 C25 H25A 110.2 . . ?
N4 C25 H25B 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N4 C26 C27 126.2(3) . . ?
N4 C26 H26 116.9 . . ?
C27 C26 H26 116.9 . . ?
C28 C27 C32 118.8(3) . . ?
C28 C27 C26 118.2(3) . . ?
C32 C27 C26 123.0(3) . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C31 C30 C29 121.7(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
O4 C32 C31 118.9(3) . . ?
O4 C32 C27 122.7(3) . . ?
C31 C32 C27 118.4(3) . . ?
C34 C33 C38 117.8(3) . . ?
C34 C33 P1 120.9(3) . . ?
C38 C33 P1 121.3(3) . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 119.9(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 121.2(4) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
O11 Cl1 O8 113.7(3) . . ?
O11 Cl1 O10 108.7(3) . . ?
O8 Cl1 O10 111.1(3) . . ?
O11 Cl1 O9 109.8(3) . . ?
O8 Cl1 O9 106.0(2) . . ?
O10 Cl1 O9 107.3(3) . . ?
C7 N1 C8 121.6(3) . . ?
C7 N1 Mn1 125.8(2) . . ?
C8 N1 Mn1 112.62(19) . . ?
C10 N2 C9 123.1(3) . . ?
C10 N2 Mn1 123.5(2) . . ?
C9 N2 Mn1 113.24(19) . . ?
C23 N3 C24 121.2(3) . . ?
C23 N3 Mn2 124.7(2) . . ?
C24 N3 Mn2 113.8(2) . . ?
C26 N4 C25 120.8(3) . . ?
C26 N4 Mn2 125.5(2) . . ?
C25 N4 Mn2 113.6(2) . . ?
C1 O1 Mn1 129.49(18) . . ?
C16 O2 Mn1 121.09(18) . . ?
C17 O3 Mn2 123.84(19) . . ?
C32 O4 Mn2 129.70(18) . . ?
P1 O5 Mn1 137.33(13) . . ?
P1 O6 Mn2 151.61(14) . . ?
P1 O7 H7D 98.8 . . ?

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
O1 C1 C2 C3 178.2(3) . . . . ?
C6 C1 C2 C3 -2.0(5) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C4 C5 C6 C7 179.0(4) . . . . ?
O1 C1 C6 C5 -178.0(3) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
O1 C1 C6 C7 2.5(5) . . . . ?
C2 C1 C6 C7 -177.3(3) . . . . ?
C5 C6 C7 N1 178.5(3) . . . . ?
C1 C6 C7 N1 -2.1(5) . . . . ?
N1 C8 C9 N2 43.1(4) . . . . ?
N2 C10 C11 C12 168.4(3) . . . . ?
N2 C10 C11 C16 -14.5(5) . . . . ?
C16 C11 C12 C13 3.1(5) . . . . ?
C10 C11 C12 C13 -179.7(3) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 O2 -176.5(3) . . . . ?
C14 C15 C16 C11 1.1(5) . . . . ?
C12 C11 C16 O2 174.6(3) . . . . ?
C10 C11 C16 O2 -2.5(5) . . . . ?
C12 C11 C16 C15 -2.9(5) . . . . ?
C10 C11 C16 C15 180.0(3) . . . . ?
O3 C17 C18 C19 176.4(3) . . . . ?
C22 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 -2.0(5) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C17 -3.8(5) . . . . ?
C20 C21 C22 C23 179.6(3) . . . . ?
O3 C17 C22 C21 -173.5(3) . . . . ?
C18 C17 C22 C21 3.1(4) . . . . ?
O3 C17 C22 C23 3.0(4) . . . . ?
C18 C17 C22 C23 179.6(3) . . . . ?
C21 C22 C23 N3 -167.8(3) . . . . ?
C17 C22 C23 N3 15.7(5) . . . . ?
N3 C24 C25 N4 -43.9(4) . . . . ?
N4 C26 C27 C28 173.1(3) . . . . ?
N4 C26 C27 C32 -5.5(5) . . . . ?
C32 C27 C28 C29 1.2(5) . . . . ?
C26 C27 C28 C29 -177.5(3) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 O4 179.5(3) . . . . ?
C30 C31 C32 C27 -1.5(5) . . . . ?
C28 C27 C32 O4 179.5(3) . . . . ?
C26 C27 C32 O4 -1.9(5) . . . . ?
C28 C27 C32 C31 0.6(4) . . . . ?
C26 C27 C32 C31 179.2(3) . . . . ?
O6 P1 C33 C34 121.8(3) . . . . ?
O5 P1 C33 C34 -6.9(3) . . . . ?
O7 P1 C33 C34 -123.7(3) . . . . ?
O6 P1 C33 C38 -59.3(3) . . . . ?
O5 P1 C33 C38 171.9(3) . . . . ?
O7 P1 C33 C38 55.2(3) . . . . ?
C38 C33 C34 C35 0.4(5) . . . . ?
P1 C33 C34 C35 179.3(3) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C37 -1.2(6) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C36 C37 C38 C33 2.6(6) . . . . ?
C34 C33 C38 C37 -2.4(5) . . . . ?
P1 C33 C38 C37 178.7(3) . . . . ?
C6 C7 N1 C8 174.6(3) . . . . ?
C6 C7 N1 Mn1 -4.4(5) . . . . ?
C9 C8 N1 C7 146.4(3) . . . . ?
C9 C8 N1 Mn1 -34.4(3) . . . . ?
O1 Mn1 N1 C7 7.7(3) . . . . ?
O2 Mn1 N1 C7 -110.1(4) . . . . ?
N2 Mn1 N1 C7 -168.2(3) . . . . ?
O5 Mn1 N1 C7 104.2(3) . . . . ?
O1 Mn1 N1 C8 -171.4(2) . . . . ?
O2 Mn1 N1 C8 70.9(5) . . . . ?
N2 Mn1 N1 C8 12.7(2) . . . . ?
O5 Mn1 N1 C8 -74.9(2) . . . . ?
C11 C10 N2 C9 179.1(3) . . . . ?
C11 C10 N2 Mn1 -5.9(5) . . . . ?
C8 C9 N2 C10 141.5(3) . . . . ?
C8 C9 N2 Mn1 -34.0(3) . . . . ?
O1 Mn1 N2 C10 158.2(7) . . . . ?
O2 Mn1 N2 C10 29.0(3) . . . . ?
N1 Mn1 N2 C10 -163.0(3) . . . . ?
O5 Mn1 N2 C10 -68.0(3) . . . . ?
O1 Mn1 N2 C9 -26.3(9) . . . . ?
O2 Mn1 N2 C9 -155.5(2) . . . . ?
N1 Mn1 N2 C9 12.5(2) . . . . ?
O5 Mn1 N2 C9 107.5(2) . . . . ?
C22 C23 N3 C24 -175.3(3) . . . . ?
C22 C23 N3 Mn2 -1.2(5) . . . . ?
C25 C24 N3 C23 -149.7(3) . . . . ?
C25 C24 N3 Mn2 35.6(3) . . . . ?
O4 Mn2 N3 C23 -121.4(4) . . . . ?
O3 Mn2 N3 C23 -20.2(3) . . . . ?
N4 Mn2 N3 C23 172.0(3) . . . . ?
O6 Mn2 N3 C23 77.7(3) . . . . ?
O4 Mn2 N3 C24 53.1(4) . . . . ?
O3 Mn2 N3 C24 154.2(2) . . . . ?
N4 Mn2 N3 C24 -13.6(2) . . . . ?
O6 Mn2 N3 C24 -107.8(2) . . . . ?
C27 C26 N4 C25 -175.8(3) . . . . ?
C27 C26 N4 Mn2 3.7(5) . . . . ?
C24 C25 N4 C26 -145.4(3) . . . . ?
C24 C25 N4 Mn2 35.0(3) . . . . ?
O4 Mn2 N4 C26 2.8(3) . . . . ?
O3 Mn2 N4 C26 112.3(4) . . . . ?
N3 Mn2 N4 C26 167.8(3) . . . . ?
O6 Mn2 N4 C26 -94.2(3) . . . . ?
O4 Mn2 N4 C25 -177.7(2) . . . . ?
O3 Mn2 N4 C25 -68.1(5) . . . . ?
N3 Mn2 N4 C25 -12.6(2) . . . . ?
O6 Mn2 N4 C25 85.4(2) . . . . ?
C2 C1 O1 Mn1 -176.1(2) . . . . ?
C6 C1 O1 Mn1 4.1(4) . . . . ?
O2 Mn1 O1 C1 159.8(2) . . . . ?
N1 Mn1 O1 C1 -7.6(3) . . . . ?
N2 Mn1 O1 C1 30.8(10) . . . . ?
O5 Mn1 O1 C1 -102.7(3) . . . . ?
C15 C16 O2 Mn1 -144.3(2) . . . . ?
C11 C16 O2 Mn1 38.2(4) . . . . ?
O1 Mn1 O2 C16 140.9(2) . . . . ?
N1 Mn1 O2 C16 -101.6(4) . . . . ?
N2 Mn1 O2 C16 -44.3(2) . . . . ?
O5 Mn1 O2 C16 44.0(2) . . . . ?
C18 C17 O3 Mn2 148.4(2) . . . . ?
C22 C17 O3 Mn2 -35.1(4) . . . . ?
O4 Mn2 O3 C17 -158.3(2) . . . . ?
N4 Mn2 O3 C17 92.3(5) . . . . ?
N3 Mn2 O3 C17 37.7(2) . . . . ?
O6 Mn2 O3 C17 -61.1(2) . . . . ?
C31 C32 O4 Mn2 -170.2(2) . . . . ?
C27 C32 O4 Mn2 10.9(4) . . . . ?
O3 Mn2 O4 C32 -176.0(2) . . . . ?
N4 Mn2 O4 C32 -10.0(2) . . . . ?
N3 Mn2 O4 C32 -75.3(4) . . . . ?
O6 Mn2 O4 C32 85.7(2) . . . . ?
O6 P1 O5 Mn1 96.6(2) . . . . ?
O7 P1 O5 Mn1 -25.0(2) . . . . ?
C33 P1 O5 Mn1 -137.91(19) . . . . ?
O1 Mn1 O5 P1 22.5(2) . . . . ?
O2 Mn1 O5 P1 117.8(2) . . . . ?
N1 Mn1 O5 P1 -70.2(2) . . . . ?
N2 Mn1 O5 P1 -152.7(2) . . . . ?
O5 P1 O6 Mn2 -144.1(3) . . . . ?
O7 P1 O6 Mn2 -20.8(3) . . . . ?
C33 P1 O6 Mn2 92.1(3) . . . . ?
O4 Mn2 O6 P1 -86.2(3) . . . . ?
O3 Mn2 O6 P1 179.8(3) . . . . ?
N4 Mn2 O6 P1 6.4(3) . . . . ?
N3 Mn2 O6 P1 88.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_1106W412_0m
_database_code_depnum_ccdc_archive 'CCDC 1039545'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H68 Mn4 N8 O12 P2, 2(Cl O4)'
_chemical_formula_sum            'C76 H68 Cl2 Mn4 N8 O20 P2'
_chemical_formula_weight         1765.98

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2082(11)
_cell_length_b                   13.4812(15)
_cell_length_c                   14.5141(16)
_cell_angle_alpha                99.0690(10)
_cell_angle_beta                 109.3600(10)
_cell_angle_gamma                100.4300(10)
_cell_volume                     1801.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4190
_cell_measurement_theta_min      2.184
_cell_measurement_theta_max      27.241

_exptl_crystal_description       block
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15599
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         27.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7963
_reflns_number_gt                6004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+1.8798P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7963
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.48356(4) 0.07942(3) 0.09364(3) 0.01610(9) Uani 1 1 d . . . . .
Mn2 Mn 0.49990(4) 0.36643(3) 0.45375(3) 0.01787(10) Uani 1 1 d . . . . .
P1 P 0.41305(7) 0.11923(6) 0.30107(5) 0.02265(16) Uani 1 1 d . . . . .
H1D H 0.5334 0.1053 0.3516 0.027 Uiso 1 1 d R U . . .
C1 C 0.2934(3) 0.0329(2) 0.3381(2) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.1738(3) -0.0404(2) 0.2650(2) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.1562 -0.0450 0.1971 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0813(3) -0.1064(2) 0.2942(2) 0.0336(7) Uani 1 1 d . . . . .
H3 H 0.0014 -0.1547 0.2459 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1085(3) -0.1000(2) 0.3954(3) 0.0381(8) Uani 1 1 d . . . . .
H4 H 0.0458 -0.1434 0.4147 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2276(4) -0.0298(2) 0.4675(2) 0.0372(7) Uani 1 1 d . . . . .
H5 H 0.2459 -0.0265 0.5352 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3204(3) 0.0361(2) 0.4388(2) 0.0284(6) Uani 1 1 d . . . . .
H6 H 0.4014 0.0828 0.4876 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2684(3) -0.11181(19) 0.00673(18) 0.0182(5) Uani 1 1 d . . . . .
C8 C 0.2269(3) -0.2115(2) 0.0190(2) 0.0242(6) Uani 1 1 d . . . . .
H8 H 0.2965 -0.2438 0.0509 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0829(3) -0.2634(2) -0.0158(2) 0.0309(7) Uani 1 1 d . . . . .
H9 H 0.0569 -0.3298 -0.0067 0.037 Uiso 1 1 calc R U . . .
C10 C -0.0224(3) -0.2167(2) -0.0641(2) 0.0324(7) Uani 1 1 d . . . . .
H10 H -0.1187 -0.2519 -0.0877 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0165(3) -0.1182(2) -0.0767(2) 0.0274(6) Uani 1 1 d . . . . .
H11 H -0.0542 -0.0876 -0.1100 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1615(3) -0.0630(2) -0.04013(19) 0.0210(5) Uani 1 1 d . . . . .
C13 C 0.1953(3) 0.0409(2) -0.05477(19) 0.0213(6) Uani 1 1 d . . . . .
H13 H 0.1225 0.0624 -0.0986 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3496(3) 0.2091(2) -0.0309(2) 0.0242(6) Uani 1 1 d . . . . .
H14A H 0.2613 0.2304 -0.0575 0.029 Uiso 1 1 calc R U . . .
H14B H 0.3960 0.2089 -0.0794 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4480(3) 0.2831(2) 0.0687(2) 0.0248(6) Uani 1 1 d . . . . .
H15A H 0.4941 0.3469 0.0571 0.030 Uiso 1 1 calc R U . . .
H15B H 0.3931 0.3001 0.1095 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6861(3) 0.2839(2) 0.17599(19) 0.0197(5) Uani 1 1 d . . . . .
H16 H 0.7095 0.3540 0.1766 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7967(3) 0.2434(2) 0.23669(19) 0.0200(5) Uani 1 1 d . . . . .
C18 C 0.9328(3) 0.3116(2) 0.2926(2) 0.0265(6) Uani 1 1 d . . . . .
H18 H 0.9486 0.3804 0.2877 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0426(3) 0.2790(2) 0.3542(2) 0.0307(7) Uani 1 1 d . . . . .
H19 H 1.1322 0.3247 0.3898 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0173(3) 0.1761(2) 0.3624(2) 0.0280(6) Uani 1 1 d . . . . .
H20 H 1.0904 0.1537 0.4050 0.034 Uiso 1 1 calc R U . . .
C21 C 0.8859(3) 0.1070(2) 0.30840(19) 0.0230(6) Uani 1 1 d . . . . .
H21 H 0.8715 0.0389 0.3155 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7742(3) 0.1381(2) 0.24323(18) 0.0187(5) Uani 1 1 d . . . . .
C23 C 0.4095(3) 0.27499(19) 0.59779(19) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.2972(3) 0.2415(2) 0.63013(19) 0.0226(6) Uani 1 1 d . . . . .
H24 H 0.2104 0.2587 0.6031 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3144(3) 0.1833(2) 0.7017(2) 0.0284(6) Uani 1 1 d . . . . .
H25 H 0.2384 0.1612 0.7216 0.034 Uiso 1 1 calc R U . . .
C26 C 0.4434(3) 0.1569(2) 0.7448(2) 0.0313(7) Uani 1 1 d . . . . .
H26 H 0.4528 0.1161 0.7916 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5557(3) 0.1917(2) 0.7172(2) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.6430 0.1766 0.7477 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5420(3) 0.25016(19) 0.64343(19) 0.0209(5) Uani 1 1 d . . . . .
C29 C 0.6626(3) 0.2778(2) 0.6140(2) 0.0234(6) Uani 1 1 d . . . . .
H29 H 0.7485 0.2651 0.6519 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7887(3) 0.3356(2) 0.5111(2) 0.0269(6) Uani 1 1 d . . . . .
H30A H 0.7779 0.2796 0.4561 0.032 Uiso 1 1 calc R U . . .
H30B H 0.8743 0.3388 0.5678 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7994(3) 0.4381(2) 0.4795(2) 0.0256(6) Uani 1 1 d . . . . .
H31A H 0.8348 0.4957 0.5379 0.031 Uiso 1 1 calc R U . . .
H31B H 0.8646 0.4451 0.4438 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6342(3) 0.4844(2) 0.3416(2) 0.0223(6) Uani 1 1 d . . . . .
H32 H 0.7148 0.5158 0.3304 0.027 Uiso 1 1 calc R U . . .
C33 C 0.4972(3) 0.49230(19) 0.27736(19) 0.0215(6) Uani 1 1 d . . . . .
C34 C 0.4875(3) 0.5281(2) 0.1898(2) 0.0261(6) Uani 1 1 d . . . . .
H34 H 0.5700 0.5476 0.1761 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3586(3) 0.5346(2) 0.1243(2) 0.0279(6) Uani 1 1 d . . . . .
H35 H 0.3530 0.5564 0.0657 0.033 Uiso 1 1 calc R U . . .
C36 C 0.2364(3) 0.5082(2) 0.1468(2) 0.0299(6) Uani 1 1 d . . . . .
H36 H 0.1484 0.5110 0.1019 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2431(3) 0.4778(2) 0.2344(2) 0.0258(6) Uani 1 1 d . . . . .
H37 H 0.1605 0.4631 0.2490 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3729(3) 0.46884(19) 0.30165(19) 0.0204(5) Uani 1 1 d . . . . .
N1 N 0.5572(2) 0.23123(16) 0.12073(16) 0.0184(4) Uani 1 1 d . . . . .
N2 N 0.3190(2) 0.10532(16) -0.01147(16) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.6537(2) 0.43715(16) 0.41343(16) 0.0202(5) Uani 1 1 d . . . . .
N4 N 0.6610(2) 0.31882(17) 0.53921(16) 0.0222(5) Uani 1 1 d . . . . .
O1 O 0.36804(19) 0.08505(14) 0.18879(13) 0.0251(4) Uani 1 1 d . . . . .
O2 O 0.4230(2) 0.23096(14) 0.34168(14) 0.0300(5) Uani 1 1 d . . . . .
O3 O 0.40994(17) -0.06600(13) 0.03587(12) 0.0174(4) Uani 1 1 d . . . . .
O4 O 0.65204(18) 0.06686(13) 0.18891(13) 0.0194(4) Uani 1 1 d . . . . .
O5 O 0.38647(18) 0.32865(13) 0.52737(13) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.37838(18) 0.44506(14) 0.38935(13) 0.0234(4) Uani 1 1 d . . . . .
Cl1 Cl 0.89859(7) 0.58751(5) 0.18406(6) 0.02983(16) Uani 1 1 d . . . . .
O7 O 0.8671(3) 0.48734(18) 0.11979(19) 0.0584(7) Uani 1 1 d . . . . .
O8 O 0.9166(3) 0.5734(2) 0.28350(17) 0.0535(7) Uani 1 1 d . . . . .
O9 O 0.7852(3) 0.6359(2) 0.1503(3) 0.0787(10) Uani 1 1 d . . . . .
O10 O 1.0284(2) 0.65013(18) 0.1859(2) 0.0531(7) Uani 1 1 d . . . . .


_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 O4 1.8711(17) . ?
Mn1 O3 1.9084(17) . ?
Mn1 N1 1.975(2) . ?
Mn1 N2 1.988(2) . ?
Mn1 O1 2.0934(17) . ?
Mn1 O3 2.4631(17) 2_655 ?
Mn2 O5 1.8763(17) . ?
Mn2 O6 1.8858(18) . ?
Mn2 N4 1.984(2) . ?
Mn2 N3 1.990(2) . ?
Mn2 O2 2.0725(19) . ?
P1 O2 1.500(2) . ?
P1 O1 1.5065(19) . ?
P1 C1 1.804(3) . ?
P1 H1D 1.2700 . ?
C1 C6 1.387(4) . ?
C1 C2 1.402(4) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.356(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.413(4) . ?
C8 C9 1.389(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.446(4) . ?
C13 N2 1.284(3) . ?
C13 H13 0.9300 . ?
C14 N2 1.470(3) . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N1 1.482(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N1 1.289(3) . ?
C16 C17 1.436(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(4) . ?
C17 C22 1.420(4) . ?
C18 C19 1.373(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(3) . ?
C21 H21 0.9300 . ?
C22 O4 1.332(3) . ?
C23 O5 1.326(3) . ?
C23 C24 1.405(3) . ?
C23 C28 1.421(3) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.439(4) . ?
C29 N4 1.290(3) . ?
C29 H29 0.9300 . ?
C30 N4 1.480(3) . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N3 1.475(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N3 1.285(3) . ?
C32 C33 1.434(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(4) . ?
C33 C38 1.421(3) . ?
C34 C35 1.372(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.400(4) . ?
C37 H37 0.9300 . ?
C38 O6 1.347(3) . ?
O3 Mn1 2.4632(17) 2_655 ?
Cl1 O9 1.415(2) . ?
Cl1 O10 1.426(2) . ?
Cl1 O7 1.430(2) . ?
Cl1 O8 1.441(2) . ?

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
O4 Mn1 O3 94.90(7) . . ?
O4 Mn1 N1 91.98(8) . . ?
O3 Mn1 N1 166.33(8) . . ?
O4 Mn1 N2 173.36(8) . . ?
O3 Mn1 N2 89.45(8) . . ?
N1 Mn1 N2 82.75(8) . . ?
O4 Mn1 O1 96.12(7) . . ?
O3 Mn1 O1 95.40(7) . . ?
N1 Mn1 O1 95.59(8) . . ?
N2 Mn1 O1 88.44(8) . . ?
O4 Mn1 O3 90.57(7) . 2_655 ?
O3 Mn1 O3 81.38(7) . 2_655 ?
N1 Mn1 O3 86.76(7) . 2_655 ?
N2 Mn1 O3 85.11(7) . 2_655 ?
O1 Mn1 O3 172.81(6) . 2_655 ?
O5 Mn2 O6 92.71(7) . . ?
O5 Mn2 N4 92.07(8) . . ?
O6 Mn2 N4 165.49(9) . . ?
O5 Mn2 N3 163.12(8) . . ?
O6 Mn2 N3 89.89(8) . . ?
N4 Mn2 N3 81.69(9) . . ?
O5 Mn2 O2 97.74(8) . . ?
O6 Mn2 O2 98.99(8) . . ?
N4 Mn2 O2 93.92(9) . . ?
N3 Mn2 O2 98.31(8) . . ?
O2 P1 O1 116.07(11) . . ?
O2 P1 C1 111.82(11) . . ?
O1 P1 C1 107.44(12) . . ?
O2 P1 H1D 104.6 . . ?
O1 P1 H1D 114.9 . . ?
C1 P1 H1D 101.1 . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 P1 120.6(2) . . ?
C2 C1 P1 120.2(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O3 C7 C8 119.2(2) . . ?
O3 C7 C12 121.7(2) . . ?
C8 C7 C12 119.0(2) . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C13 118.5(2) . . ?
C7 C12 C13 122.5(2) . . ?
N2 C13 C12 124.5(2) . . ?
N2 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
N2 C14 C15 107.2(2) . . ?
N2 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
N2 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
N1 C15 C14 107.9(2) . . ?
N1 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
N1 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
N1 C16 C17 125.6(2) . . ?
N1 C16 H16 117.2 . . ?
C17 C16 H16 117.2 . . ?
C18 C17 C22 118.8(2) . . ?
C18 C17 C16 118.4(2) . . ?
C22 C17 C16 122.7(2) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
O4 C22 C21 118.3(2) . . ?
O4 C22 C17 123.1(2) . . ?
C21 C22 C17 118.7(2) . . ?
O5 C23 C24 118.3(2) . . ?
O5 C23 C28 123.8(2) . . ?
C24 C23 C28 117.9(2) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 119.6(2) . . ?
C27 C28 C29 117.7(2) . . ?
C23 C28 C29 122.6(2) . . ?
N4 C29 C28 125.2(2) . . ?
N4 C29 H29 117.4 . . ?
C28 C29 H29 117.4 . . ?
N4 C30 C31 106.3(2) . . ?
N4 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
N4 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N3 C31 C30 106.8(2) . . ?
N3 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
N3 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
N3 C32 C33 124.7(2) . . ?
N3 C32 H32 117.7 . . ?
C33 C32 H32 117.7 . . ?
C34 C33 C38 119.4(2) . . ?
C34 C33 C32 118.7(2) . . ?
C38 C33 C32 121.9(2) . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.0(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
O6 C38 C37 119.5(2) . . ?
O6 C38 C33 122.2(2) . . ?
C37 C38 C33 118.2(2) . . ?
C16 N1 C15 120.8(2) . . ?
C16 N1 Mn1 126.07(18) . . ?
C15 N1 Mn1 113.10(16) . . ?
C13 N2 C14 122.6(2) . . ?
C13 N2 Mn1 124.05(18) . . ?
C14 N2 Mn1 113.22(16) . . ?
C32 N3 C31 120.9(2) . . ?
C32 N3 Mn2 125.36(18) . . ?
C31 N3 Mn2 113.55(16) . . ?
C29 N4 C30 120.1(2) . . ?
C29 N4 Mn2 126.24(18) . . ?
C30 N4 Mn2 113.65(17) . . ?
P1 O1 Mn1 132.80(11) . . ?
P1 O2 Mn2 153.29(13) . . ?
C7 O3 Mn1 121.06(15) . . ?
C7 O3 Mn1 117.33(14) . 2_655 ?
Mn1 O3 Mn1 98.62(7) . 2_655 ?
C22 O4 Mn1 130.00(16) . . ?
C23 O5 Mn2 129.17(16) . . ?
C38 O6 Mn2 123.46(16) . . ?
O9 Cl1 O10 109.90(16) . . ?
O9 Cl1 O7 110.69(19) . . ?
O10 Cl1 O7 109.36(15) . . ?
O9 Cl1 O8 109.67(17) . . ?
O10 Cl1 O8 109.55(15) . . ?
O7 Cl1 O8 107.64(15) . . ?

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 P1 C1 C6 -60.5(2) . . . . ?
O1 P1 C1 C6 171.0(2) . . . . ?
O2 P1 C1 C2 121.2(2) . . . . ?
O1 P1 C1 C2 -7.2(2) . . . . ?
C6 C1 C2 C3 2.2(4) . . . . ?
P1 C1 C2 C3 -179.6(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C2 C1 C6 C5 -2.3(4) . . . . ?
P1 C1 C6 C5 179.4(2) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
O3 C7 C8 C9 -175.9(2) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C11 C12 C7 2.6(4) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
O3 C7 C12 C11 174.4(2) . . . . ?
C8 C7 C12 C11 -2.6(4) . . . . ?
O3 C7 C12 C13 -3.7(4) . . . . ?
C8 C7 C12 C13 179.3(2) . . . . ?
C11 C12 C13 N2 168.0(3) . . . . ?
C7 C12 C13 N2 -13.9(4) . . . . ?
N2 C14 C15 N1 42.6(3) . . . . ?
N1 C16 C17 C18 179.7(2) . . . . ?
N1 C16 C17 C22 -0.8(4) . . . . ?
C22 C17 C18 C19 -1.1(4) . . . . ?
C16 C17 C18 C19 178.4(2) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 O4 176.4(2) . . . . ?
C20 C21 C22 C17 -2.5(4) . . . . ?
C18 C17 C22 O4 -176.1(2) . . . . ?
C16 C17 C22 O4 4.5(4) . . . . ?
C18 C17 C22 C21 2.8(4) . . . . ?
C16 C17 C22 C21 -176.6(2) . . . . ?
O5 C23 C24 C25 178.5(2) . . . . ?
C28 C23 C24 C25 -2.2(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 -2.5(4) . . . . ?
C26 C27 C28 C23 1.0(4) . . . . ?
C26 C27 C28 C29 -175.9(3) . . . . ?
O5 C23 C28 C27 -179.4(2) . . . . ?
C24 C23 C28 C27 1.3(4) . . . . ?
O5 C23 C28 C29 -2.6(4) . . . . ?
C24 C23 C28 C29 178.1(2) . . . . ?
C27 C28 C29 N4 170.5(3) . . . . ?
C23 C28 C29 N4 -6.3(4) . . . . ?
N4 C30 C31 N3 -45.1(3) . . . . ?
N3 C32 C33 C34 -167.7(3) . . . . ?
N3 C32 C33 C38 14.7(4) . . . . ?
C38 C33 C34 C35 -4.1(4) . . . . ?
C32 C33 C34 C35 178.3(2) . . . . ?
C33 C34 C35 C36 1.9(4) . . . . ?
C34 C35 C36 C37 1.4(4) . . . . ?
C35 C36 C37 C38 -2.5(4) . . . . ?
C36 C37 C38 O6 176.1(2) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C34 C33 C38 O6 -172.8(2) . . . . ?
C32 C33 C38 O6 4.8(4) . . . . ?
C34 C33 C38 C37 2.9(4) . . . . ?
C32 C33 C38 C37 -179.5(2) . . . . ?
C17 C16 N1 C15 174.2(2) . . . . ?
C17 C16 N1 Mn1 -6.8(4) . . . . ?
C14 C15 N1 C16 146.0(2) . . . . ?
C14 C15 N1 Mn1 -33.1(2) . . . . ?
C12 C13 N2 C14 178.2(2) . . . . ?
C12 C13 N2 Mn1 -5.7(4) . . . . ?
C15 C14 N2 C13 141.8(2) . . . . ?
C15 C14 N2 Mn1 -34.6(2) . . . . ?
C33 C32 N3 C31 -176.4(2) . . . . ?
C33 C32 N3 Mn2 -1.1(4) . . . . ?
C30 C31 N3 C32 -148.3(2) . . . . ?
C30 C31 N3 Mn2 35.8(2) . . . . ?
C28 C29 N4 C30 -174.8(2) . . . . ?
C28 C29 N4 Mn2 6.1(4) . . . . ?
C31 C30 N4 C29 -142.5(2) . . . . ?
C31 C30 N4 Mn2 36.7(3) . . . . ?
O2 P1 O1 Mn1 91.08(17) . . . . ?
C1 P1 O1 Mn1 -142.95(15) . . . . ?
O1 P1 O2 Mn2 -155.9(2) . . . . ?
C1 P1 O2 Mn2 80.3(3) . . . . ?
C8 C7 O3 Mn1 -143.97(19) . . . . ?
C12 C7 O3 Mn1 39.0(3) . . . . ?
C8 C7 O3 Mn1 95.5(2) . . . 2_655 ?
C12 C7 O3 Mn1 -81.5(2) . . . 2_655 ?
C21 C22 O4 Mn1 -178.71(17) . . . . ?
C17 C22 O4 Mn1 0.2(3) . . . . ?
O3 Mn1 O4 C22 162.89(19) . . . . ?
N1 Mn1 O4 C22 -5.3(2) . . . . ?
O1 Mn1 O4 C22 -101.1(2) . . . . ?
O3 Mn1 O4 C22 81.5(2) 2_655 . . . ?
C24 C23 O5 Mn2 -169.39(17) . . . . ?
C28 C23 O5 Mn2 11.3(4) . . . . ?
O6 Mn2 O5 C23 -175.5(2) . . . . ?
N4 Mn2 O5 C23 -9.3(2) . . . . ?
N3 Mn2 O5 C23 -77.0(4) . . . . ?
O2 Mn2 O5 C23 85.0(2) . . . . ?
C37 C38 O6 Mn2 147.5(2) . . . . ?
C33 C38 O6 Mn2 -36.8(3) . . . . ?
O5 Mn2 O6 C38 -158.26(19) . . . . ?
N4 Mn2 O6 C38 92.6(4) . . . . ?
N3 Mn2 O6 C38 38.4(2) . . . . ?
O2 Mn2 O6 C38 -60.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C32 H32 O8 0.93 2.41 3.337(3) 171.5 .
C30 H30B O8 0.97 2.42 3.317(4) 154.3 2_766
C29 H29 O10 0.93 2.59 3.355(4) 140.3 2_766
C14 H14A O9 0.97 2.44 3.141(3) 129.1 2_665

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.075

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties'
