# 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_compound_2b_x0703fin
_database_code_depnum_ccdc_archive 'CCDC 1047466'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_date             2014-10-10T12:52:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C66 H56 F6 Mn2 O12 P4'
_chemical_formula_weight         1388.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   9.1803(3)
_cell_length_b                   11.6422(5)
_cell_length_c                   15.7180(6)
_cell_angle_alpha                73.389(4)
_cell_angle_beta                 79.589(3)
_cell_angle_gamma                81.900(3)
_cell_volume                     1576.20(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4995
_cell_measurement_theta_min      2.6977
_cell_measurement_theta_max      32.355

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needles
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.98898
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      0.0235939121
_diffrn_orient_matrix_ub_12      -0.0540352164
_diffrn_orient_matrix_ub_13      -0.0128428966
_diffrn_orient_matrix_ub_21      0.0248209287
_diffrn_orient_matrix_ub_22      0.0338455127
_diffrn_orient_matrix_ub_23      -0.0442553179
_diffrn_orient_matrix_ub_31      0.0709912048
_diffrn_orient_matrix_ub_32      -0.000533507
_diffrn_orient_matrix_ub_33      0.0118827093
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1275
_diffrn_reflns_number            20638
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7822
_reflns_number_gt                4468
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_structure_solution    
;
 SIR92
 A. Altomare, G. Cascarano, C. Giacovazzo and A. Guagliardi,
 J. Appl. Crystallogr. 1993, 26, 343-350.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 1999, 32, 837-838.
;

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0377P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7822
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.095
_refine_ls_wR_factor_gt          0.087
_refine_ls_goodness_of_fit_ref   0.83
_refine_ls_restrained_S_all      0.83
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.92372(4) 0.22987(4) 0.48715(3) 0.01635(11) Uani 1 1 d . . .
P1 P 1.20079(7) -0.05256(6) 0.46320(5) 0.01745(17) Uani 1 1 d . . .
P2 P 1.09702(7) 0.11804(6) 0.40325(5) 0.01713(17) Uani 1 1 d . . .
F1 F 1.2426(3) 0.65592(18) 0.14427(18) 0.0827(8) Uani 1 1 d . . .
F2 F 1.90840(17) 0.21956(17) 0.10231(12) 0.0428(5) Uani 1 1 d . . .
F3 F 1.76162(18) -0.44872(15) 0.40109(13) 0.0422(5) Uani 1 1 d . . .
O1 O 0.7428(2) 0.33666(18) 0.33727(14) 0.0313(5) Uani 1 1 d . . .
O2 O 0.7116(2) 0.35677(19) 0.60330(15) 0.0346(6) Uani 1 1 d . . .
O3 O 1.08595(19) 0.44878(18) 0.42294(14) 0.0273(5) Uani 1 1 d . . .
O4 O 1.1000(2) 0.13508(19) 0.63919(15) 0.0345(5) Uani 1 1 d . . .
O5 O 0.7875(3) 0.5956(3) 0.13852(19) 0.0665(8) Uani 1 1 d . . .
O6 O 0.6689(3) 0.0214(3) 0.86719(19) 0.0598(8) Uani 1 1 d . . .
C1 C 1.2591(3) 0.1696(2) 0.33342(18) 0.0167(6) Uani 1 1 d . . .
C2 C 1.3822(2) 0.0818(2) 0.33096(18) 0.0162(6) Uani 1 1 d . . .
C3 C 1.3678(2) -0.0331(2) 0.38908(18) 0.0164(6) Uani 1 1 d . . .
C4 C 1.2576(3) 0.2968(2) 0.28190(18) 0.0195(6) Uani 1 1 d . . .
C5 C 1.3709(3) 0.3670(3) 0.2809(2) 0.0252(7) Uani 1 1 d . . .
H5 H 1.4526 0.3312 0.312 0.03 Uiso 1 1 calc R . .
C6 C 1.3646(3) 0.4873(3) 0.2351(2) 0.0376(8) Uani 1 1 d . . .
H6 H 1.4412 0.5347 0.2343 0.045 Uiso 1 1 calc R . .
C7 C 1.2465(4) 0.5369(3) 0.1911(3) 0.0478(10) Uani 1 1 d . . .
C8 C 1.1323(4) 0.4733(3) 0.1900(2) 0.0435(9) Uani 1 1 d . . .
H8 H 1.051 0.5111 0.1591 0.052 Uiso 1 1 calc R . .
C9 C 1.1394(3) 0.3529(3) 0.2352(2) 0.0282(7) Uani 1 1 d . . .
H9 H 1.0622 0.3068 0.2347 0.034 Uiso 1 1 calc R . .
C10 C 1.5228(3) 0.1135(2) 0.26885(18) 0.0170(6) Uani 1 1 d . . .
C11 C 1.5224(3) 0.1698(3) 0.17850(19) 0.0228(7) Uani 1 1 d . . .
H11 H 1.431 0.1847 0.1551 0.027 Uiso 1 1 calc R . .
C12 C 1.6503(3) 0.2050(3) 0.1215(2) 0.0270(7) Uani 1 1 d . . .
H12 H 1.6485 0.2434 0.0596 0.032 Uiso 1 1 calc R . .
C13 C 1.7806(3) 0.1825(3) 0.1573(2) 0.0264(7) Uani 1 1 d . . .
C14 C 1.7888(3) 0.1256(3) 0.2449(2) 0.0238(7) Uani 1 1 d . . .
H14 H 1.8814 0.1103 0.2669 0.029 Uiso 1 1 calc R . .
C15 C 1.6582(3) 0.0900(2) 0.30208(19) 0.0197(6) Uani 1 1 d . . .
H15 H 1.6616 0.0499 0.3636 0.024 Uiso 1 1 calc R . .
C16 C 1.4796(3) -0.1393(2) 0.39062(19) 0.0174(6) Uani 1 1 d . . .
C17 C 1.5387(3) -0.1731(3) 0.3117(2) 0.0227(7) Uani 1 1 d . . .
H17 H 1.5135 -0.1247 0.2556 0.027 Uiso 1 1 calc R . .
C18 C 1.6341(3) -0.2777(3) 0.3158(2) 0.0258(7) Uani 1 1 d . . .
H18 H 1.6748 -0.3017 0.2628 0.031 Uiso 1 1 calc R . .
C19 C 1.6685(3) -0.3454(3) 0.3976(2) 0.0275(7) Uani 1 1 d . . .
C20 C 1.6146(3) -0.3153(3) 0.4759(2) 0.0239(7) Uani 1 1 d . . .
H20 H 1.6407 -0.3647 0.5315 0.029 Uiso 1 1 calc R . .
C21 C 1.5205(3) -0.2103(2) 0.47162(19) 0.0191(6) Uani 1 1 d . . .
H21 H 1.4834 -0.1865 0.5251 0.023 Uiso 1 1 calc R . .
C22 C 0.8112(3) 0.2929(2) 0.3931(2) 0.0199(6) Uani 1 1 d . . .
C23 C 0.7891(3) 0.3063(3) 0.5589(2) 0.0218(6) Uani 1 1 d . . .
C24 C 1.0266(3) 0.3637(3) 0.44616(19) 0.0193(6) Uani 1 1 d . . .
C25 C 1.0346(3) 0.1684(2) 0.5808(2) 0.0231(7) Uani 1 1 d . . .
C26 C 0.7448(4) 0.5207(4) 0.0908(3) 0.0709(14) Uani 1 1 d . . .
H26A H 0.6877 0.4557 0.1324 0.085 Uiso 1 1 calc R . .
H26B H 0.8333 0.484 0.0584 0.085 Uiso 1 1 calc R . .
C27 C 0.6488(4) 0.6049(4) 0.0253(3) 0.0711(14) Uani 1 1 d . . .
H27A H 0.6502 0.5756 -0.0281 0.085 Uiso 1 1 calc R . .
H27B H 0.5447 0.6173 0.0541 0.085 Uiso 1 1 calc R . .
C28 C 0.7276(6) 0.7171(5) 0.0023(4) 0.1021(19) Uani 1 1 d . . .
H28A H 0.7955 0.7252 -0.0553 0.123 Uiso 1 1 calc R . .
H28B H 0.6548 0.7892 -0.0034 0.123 Uiso 1 1 calc R . .
C29 C 0.8107(5) 0.7051(4) 0.0746(3) 0.0712(13) Uani 1 1 d . . .
H29A H 0.918 0.7082 0.0509 0.085 Uiso 1 1 calc R . .
H29B H 0.7777 0.7724 0.1026 0.085 Uiso 1 1 calc R . .
C30 C 0.6774(4) 0.0681(4) 0.9394(3) 0.0526(10) Uani 1 1 d . . .
H30A H 0.6241 0.0198 0.996 0.063 Uiso 1 1 calc R . .
H30B H 0.6328 0.1526 0.9284 0.063 Uiso 1 1 calc R . .
C31 C 0.8403(3) 0.0608(3) 0.9449(2) 0.0442(9) Uani 1 1 d . . .
H31A H 0.8619 0.1249 0.9694 0.053 Uiso 1 1 calc R . .
H31B H 0.8751 -0.0186 0.9827 0.053 Uiso 1 1 calc R . .
C32 C 0.9110(3) 0.0781(3) 0.8491(2) 0.0468(10) Uani 1 1 d . . .
H32A H 0.9257 0.1639 0.8199 0.056 Uiso 1 1 calc R . .
H32B H 1.0084 0.0297 0.8448 0.056 Uiso 1 1 calc R . .
C33 C 0.8034(4) 0.0362(5) 0.8072(3) 0.0747(14) Uani 1 1 d . . .
H33A H 0.7856 0.0959 0.7501 0.09 Uiso 1 1 calc R . .
H33B H 0.844 -0.0413 0.7939 0.09 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C23 1.831(3) . ?
Mn1 C24 1.832(3) . ?
Mn1 C25 1.857(3) . ?
Mn1 C22 1.874(3) . ?
Mn1 P1 2.3661(8) 2_756 ?
Mn1 P2 2.3676(8) . ?
P1 C3 1.750(3) . ?
P1 P2 2.1122(10) . ?
P1 Mn1 2.3661(8) 2_756 ?
P2 C1 1.750(2) . ?
F1 C7 1.370(4) . ?
F2 C13 1.368(3) . ?
F3 C19 1.368(3) . ?
O1 C22 1.129(3) . ?
O2 C23 1.129(3) . ?
O3 C24 1.133(3) . ?
O4 C25 1.134(3) . ?
O5 C29 1.396(4) . ?
O5 C26 1.433(5) . ?
O6 C30 1.410(4) . ?
O6 C33 1.411(4) . ?
C1 C2 1.416(3) . ?
C1 C4 1.471(4) . ?
C2 C3 1.396(4) . ?
C2 C10 1.492(3) . ?
C3 C16 1.489(3) . ?
C4 C9 1.399(4) . ?
C4 C5 1.405(4) . ?
C5 C6 1.378(4) . ?
C6 C7 1.362(5) . ?
C7 C8 1.371(5) . ?
C8 C9 1.377(4) . ?
C10 C11 1.384(4) . ?
C10 C15 1.396(3) . ?
C11 C12 1.376(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.357(4) . ?
C14 C15 1.398(3) . ?
C16 C21 1.389(4) . ?
C16 C17 1.401(4) . ?
C17 C18 1.388(4) . ?
C18 C19 1.367(4) . ?
C19 C20 1.364(4) . ?
C20 C21 1.386(4) . ?
C26 C27 1.517(5) . ?
C27 C28 1.504(6) . ?
C28 C29 1.444(6) . ?
C30 C31 1.503(4) . ?
C31 C32 1.496(5) . ?
C32 C33 1.484(5) . ?

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
C23 Mn1 C24 89.76(11) . . ?
C23 Mn1 C25 89.33(12) . . ?
C24 Mn1 C25 90.90(12) . . ?
C23 Mn1 C22 90.26(12) . . ?
C24 Mn1 C22 88.91(12) . . ?
C25 Mn1 C22 179.55(13) . . ?
C23 Mn1 P1 92.68(9) . 2_756 ?
C24 Mn1 P1 177.53(8) . 2_756 ?
C25 Mn1 P1 88.77(9) . 2_756 ?
C22 Mn1 P1 91.43(8) . 2_756 ?
C23 Mn1 P2 175.78(10) . . ?
C24 Mn1 P2 93.40(8) . . ?
C25 Mn1 P2 87.83(9) . . ?
C22 Mn1 P2 92.59(8) . . ?
P1 Mn1 P2 84.15(3) 2_756 . ?
C3 P1 P2 94.62(10) . . ?
C3 P1 Mn1 125.72(9) . 2_756 ?
P2 P1 Mn1 123.11(3) . 2_756 ?
C1 P2 P1 94.59(9) . . ?
C1 P2 Mn1 125.51(9) . . ?
P1 P2 Mn1 122.42(4) . . ?
C29 O5 C26 105.0(3) . . ?
C30 O6 C33 108.6(3) . . ?
C2 C1 C4 125.3(2) . . ?
C2 C1 P2 115.6(2) . . ?
C4 C1 P2 119.03(18) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C10 121.9(2) . . ?
C1 C2 C10 120.3(2) . . ?
C2 C3 C16 125.5(2) . . ?
C2 C3 P1 116.16(19) . . ?
C16 C3 P1 118.3(2) . . ?
C9 C4 C5 118.0(3) . . ?
C9 C4 C1 120.6(2) . . ?
C5 C4 C1 121.4(2) . . ?
C6 C5 C4 120.5(3) . . ?
C7 C6 C5 118.8(3) . . ?
C6 C7 F1 118.4(3) . . ?
C6 C7 C8 123.4(3) . . ?
F1 C7 C8 118.2(3) . . ?
C7 C8 C9 117.7(3) . . ?
C8 C9 C4 121.6(3) . . ?
C11 C10 C15 118.5(2) . . ?
C11 C10 C2 121.5(2) . . ?
C15 C10 C2 120.0(2) . . ?
C12 C11 C10 122.0(3) . . ?
C13 C12 C11 117.7(3) . . ?
C14 C13 F2 118.2(2) . . ?
C14 C13 C12 123.1(2) . . ?
F2 C13 C12 118.6(3) . . ?
C13 C14 C15 118.7(2) . . ?
C10 C15 C14 120.0(3) . . ?
C21 C16 C17 119.0(2) . . ?
C21 C16 C3 120.0(2) . . ?
C17 C16 C3 120.9(2) . . ?
C18 C17 C16 119.8(3) . . ?
C19 C18 C17 118.7(3) . . ?
C20 C19 C18 123.4(3) . . ?
C20 C19 F3 118.2(3) . . ?
C18 C19 F3 118.4(3) . . ?
C19 C20 C21 117.8(3) . . ?
C20 C21 C16 121.2(3) . . ?
O1 C22 Mn1 176.4(2) . . ?
O2 C23 Mn1 176.5(2) . . ?
O3 C24 Mn1 177.1(2) . . ?
O4 C25 Mn1 177.0(3) . . ?
O5 C26 C27 104.8(3) . . ?
C28 C27 C26 99.9(3) . . ?
C29 C28 C27 106.6(4) . . ?
O5 C29 C28 109.3(4) . . ?
O6 C30 C31 105.7(3) . . ?
C32 C31 C30 103.0(3) . . ?
C33 C32 C31 104.1(3) . . ?
O6 C33 C32 108.7(3) . . ?
####################################################################### 
# 
# 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_compound_2c_x0646fin
_database_code_depnum_ccdc_archive 'CCDC 1047467'
_audit_update_record             
;
2015-02-04 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;

_audit_creation_date             2008-11-26T10:17:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C66 H56 Cl6 Mn2 O12 P4'
_chemical_formula_weight         1487.57

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1070(3)
_cell_length_b                   16.8245(4)
_cell_length_c                   20.8814(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.361(3)
_cell_angle_gamma                90
_cell_volume                     3179.77(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4349
_cell_measurement_theta_min      2.546
_cell_measurement_theta_max      28.8381

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       'thin needles'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.95914
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.356
_diffrn_orient_matrix_ub_11      -0.0315751687
_diffrn_orient_matrix_ub_12      -0.033596324
_diffrn_orient_matrix_ub_13      -0.0168239228
_diffrn_orient_matrix_ub_21      -0.0407435225
_diffrn_orient_matrix_ub_22      0.0254908659
_diffrn_orient_matrix_ub_23      -0.0224747026
_diffrn_orient_matrix_ub_31      0.0591414933
_diffrn_orient_matrix_ub_32      -0.000413836
_diffrn_orient_matrix_ub_33      -0.0194285623
_diffrn_measurement_device_type  'ccd Xcalibur S'
_diffrn_measurement_method       'ω- amd φ-scans'
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1422
_diffrn_reflns_number            22904
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             5581
_reflns_number_gt                2982
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_solution    'SIR92 (Giacovazzo 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX  (L.J. Farrugia,1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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.

 One solvent thf molecule was disordered on two positions with a ratio of
 0.611(5) : 0.389(5)
;
_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)+(0.0459P)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_number_reflns         5581
_refine_ls_number_parameters     393
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1.04848(7) 0.15207(4) 1.02036(4) 0.0213(2) Uani 1 1 d . . .
Cl1 Cl 0.70763(18) 0.45121(7) 0.82006(9) 0.0656(5) Uani 1 1 d . . .
Cl2 Cl 0.07105(13) 0.14096(7) 0.71756(7) 0.0371(4) Uani 1 1 d . . .
Cl3 Cl 0.29122(16) -0.31935(7) 0.85576(7) 0.0452(4) Uani 1 1 d . . .
P1 P 0.80736(13) -0.03522(7) 0.96580(7) 0.0219(3) Uani 1 1 d . . .
P2 P 0.89699(13) 0.07592(7) 0.94474(7) 0.0230(3) Uani 1 1 d . . .
O1 O 1.2303(4) 0.21846(18) 0.92291(19) 0.0364(10) Uani 1 1 d . . .
O2 O 0.8615(4) 0.29617(18) 1.00322(17) 0.0351(9) Uani 1 1 d . . .
O3 O 1.2368(4) 0.24533(19) 1.11741(18) 0.0393(10) Uani 1 1 d . . .
O4 O 0.8681(4) 0.09372(18) 1.12196(19) 0.0360(9) Uani 1 1 d . . .
C1 C 0.7379(5) 0.1092(2) 0.8984(2) 0.0195(11) Uani 1 1 d . . .
C2 C 0.6257(5) 0.0520(2) 0.8845(2) 0.0168(11) Uani 1 1 d . . .
C3 C 0.6467(5) -0.0236(2) 0.9124(2) 0.0181(11) Uani 1 1 d . . .
C4 C 0.7282(5) 0.1935(3) 0.8771(2) 0.0186(11) Uani 1 1 d . . .
C5 C 0.8403(5) 0.2276(3) 0.8477(3) 0.0301(13) Uani 1 1 d . . .
H5 H 0.9226 0.1962 0.8391 0.036 Uiso 1 1 calc R . .
C6 C 0.8348(6) 0.3072(3) 0.8303(3) 0.0412(15) Uani 1 1 d . . .
H6 H 0.9119 0.3302 0.8093 0.049 Uiso 1 1 calc R . .
C7 C 0.7167(6) 0.3523(3) 0.8438(3) 0.0370(14) Uani 1 1 d . . .
C8 C 0.6036(6) 0.3201(3) 0.8730(2) 0.0315(14) Uani 1 1 d . . .
H8 H 0.5221 0.352 0.8817 0.038 Uiso 1 1 calc R . .
C9 C 0.6090(5) 0.2402(2) 0.8898(2) 0.0244(12) Uani 1 1 d . . .
H9 H 0.5306 0.2174 0.91 0.029 Uiso 1 1 calc R . .
C10 C 0.4880(5) 0.0720(2) 0.8420(2) 0.0184(11) Uani 1 1 d . . .
C11 C 0.4945(5) 0.1087(2) 0.7826(2) 0.0201(11) Uani 1 1 d . . .
H11 H 0.5881 0.1194 0.7683 0.024 Uiso 1 1 calc R . .
C12 C 0.3667(5) 0.1300(2) 0.7438(2) 0.0209(12) Uani 1 1 d . . .
H12 H 0.3717 0.155 0.7033 0.025 Uiso 1 1 calc R . .
C13 C 0.2333(5) 0.1139(2) 0.7654(2) 0.0201(11) Uani 1 1 d . . .
C14 C 0.2221(5) 0.0763(2) 0.8227(2) 0.0230(12) Uani 1 1 d . . .
H14 H 0.1282 0.0645 0.8362 0.028 Uiso 1 1 calc R . .
C15 C 0.3506(5) 0.0559(2) 0.8608(2) 0.0206(12) Uani 1 1 d . . .
H15 H 0.3441 0.0301 0.9008 0.025 Uiso 1 1 calc R . .
C16 C 0.5486(4) -0.0936(2) 0.8983(2) 0.0162(11) Uani 1 1 d . . .
C17 C 0.5067(5) -0.1163(2) 0.8354(2) 0.0231(12) Uani 1 1 d . . .
H17 H 0.5325 -0.0842 0.801 0.028 Uiso 1 1 calc R . .
C18 C 0.4270(5) -0.1859(3) 0.8222(2) 0.0248(12) Uani 1 1 d . . .
H18 H 0.3985 -0.2018 0.779 0.03 Uiso 1 1 calc R . .
C19 C 0.3899(5) -0.2316(2) 0.8730(3) 0.0244(12) Uani 1 1 d . . .
C20 C 0.4279(5) -0.2099(3) 0.9360(3) 0.0251(12) Uani 1 1 d . . .
H20 H 0.4009 -0.2419 0.9704 0.03 Uiso 1 1 calc R . .
C21 C 0.5068(5) -0.1401(2) 0.9482(2) 0.0222(11) Uani 1 1 d . . .
H21 H 0.5328 -0.1238 0.9915 0.027 Uiso 1 1 calc R . .
C22 C 1.1610(5) 0.1901(3) 0.9576(3) 0.0238(13) Uani 1 1 d . . .
C23 C 0.9301(5) 0.2394(3) 1.0085(2) 0.0262(13) Uani 1 1 d . . .
C24 C 1.1685(5) 0.2062(3) 1.0806(3) 0.0273(13) Uani 1 1 d . . .
C25 C 0.9361(5) 0.1146(3) 1.0831(3) 0.0263(13) Uani 1 1 d . . .
O5 O 0.7622(9) -0.1038(4) 0.6634(3) 0.178(4) Uani 1 1 d D . .
C26 C 0.7764(7) -0.1596(3) 0.7152(3) 0.0583(19) Uani 1 1 d D . .
H26A H 0.6774 -0.176 0.7257 0.07 Uiso 1 1 calc R . .
H26B H 0.8295 -0.2075 0.7028 0.07 Uiso 1 1 calc R . .
C27 C 0.8564(6) -0.1227(3) 0.7696(3) 0.0380(14) Uani 1 1 d D . .
H27A H 0.8026 -0.1292 0.808 0.046 Uiso 1 1 calc R . .
H27B H 0.9549 -0.1477 0.7788 0.046 Uiso 1 1 calc R . .
C28 C 0.8718(7) -0.0426(4) 0.7561(3) 0.067(2) Uani 1 1 d D . .
H28A H 0.9769 -0.0297 0.7531 0.08 Uiso 1 1 calc R . .
H28B H 0.8366 -0.0098 0.7907 0.08 Uiso 1 1 calc R . .
C29 C 0.7815(8) -0.0261(3) 0.6932(4) 0.085(3) Uani 1 1 d D . .
H29A H 0.685 -0.0023 0.7 0.102 Uiso 1 1 calc R . .
H29B H 0.8341 0.0104 0.6663 0.102 Uiso 1 1 calc R . .
O6 O 0.7389(19) 0.0023(9) 0.4978(8) 0.212(4) Uiso 0.611(5) 1 d PD A -1
C30 C 0.754(2) -0.0874(12) 0.4791(12) 0.212(4) Uiso 0.611(5) 1 d PD A -1
H30A H 0.756 -0.0934 0.432 0.254 Uiso 0.611(5) 1 calc PR A -1
H30B H 0.8444 -0.1111 0.5018 0.254 Uiso 0.611(5) 1 calc PR A -1
C31 C 0.636(3) -0.1203(10) 0.4974(11) 0.212(4) Uiso 0.611(5) 1 d PD A -1
H31A H 0.6481 -0.1287 0.5446 0.254 Uiso 0.611(5) 1 calc PR A -1
H31B H 0.6172 -0.1724 0.4759 0.254 Uiso 0.611(5) 1 calc PR A -1
C32 C 0.525(2) -0.0704(12) 0.4806(11) 0.212(4) Uiso 0.611(5) 1 d PD A -1
H32A H 0.4371 -0.0837 0.5024 0.254 Uiso 0.611(5) 1 calc PR A -1
H32B H 0.4974 -0.0704 0.4334 0.254 Uiso 0.611(5) 1 calc PR A -1
C33 C 0.592(2) 0.0092(11) 0.5038(12) 0.212(4) Uiso 0.611(5) 1 d PD A -1
H33A H 0.5473 0.0534 0.477 0.254 Uiso 0.611(5) 1 calc PR A -1
H33B H 0.5755 0.019 0.5493 0.254 Uiso 0.611(5) 1 calc PR A -1
O6F O 0.824(3) -0.1245(11) 0.4965(14) 0.212(4) Uiso 0.389(5) 1 d PD A -2
C30F C 0.910(4) -0.0692(17) 0.4573(12) 0.212(4) Uiso 0.389(5) 1 d PD A -2
H30C H 1.0156 -0.0836 0.463 0.254 Uiso 0.389(5) 1 calc PR A -2
H30D H 0.8731 -0.0743 0.411 0.254 Uiso 0.389(5) 1 calc PR A -2
C31F C 0.892(4) 0.0094(14) 0.4775(15) 0.212(4) Uiso 0.389(5) 1 d PD A -2
H31C H 0.9753 0.0432 0.4674 0.254 Uiso 0.389(5) 1 calc PR A -2
H31D H 0.7982 0.0324 0.4571 0.254 Uiso 0.389(5) 1 calc PR A -2
C32F C 0.890(5) 0.0012(15) 0.5413(14) 0.212(4) Uiso 0.389(5) 1 d PD A -2
H32C H 0.8053 0.0302 0.5557 0.254 Uiso 0.389(5) 1 calc PR A -2
H32D H 0.9824 0.0229 0.5645 0.254 Uiso 0.389(5) 1 calc PR A -2
C33F C 0.877(4) -0.0886(17) 0.5550(13) 0.212(4) Uiso 0.389(5) 1 d PD A -2
H33C H 0.975 -0.1108 0.5714 0.254 Uiso 0.389(5) 1 calc PR A -2
H33D H 0.8081 -0.0978 0.5876 0.254 Uiso 0.389(5) 1 calc PR A -2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C24 1.818(5) . ?
Mn1 C23 1.822(5) . ?
Mn1 C25 1.859(6) . ?
Mn1 C22 1.864(6) . ?
Mn1 P2 2.3570(14) . ?
Mn1 P1 2.3638(13) 3_757 ?
Cl1 C7 1.735(5) . ?
Cl2 C13 1.749(4) . ?
Cl3 C19 1.745(4) . ?
P1 C3 1.750(4) . ?
P1 P2 2.1062(16) . ?
P1 Mn1 2.3638(13) 3_757 ?
P2 C1 1.743(4) . ?
O1 C22 1.119(5) . ?
O2 C23 1.141(5) . ?
O3 C24 1.142(5) . ?
O4 C25 1.130(5) . ?
C1 C2 1.409(6) . ?
C1 C4 1.486(6) . ?
C2 C3 1.403(5) . ?
C2 C10 1.493(6) . ?
C3 C16 1.489(5) . ?
C4 C5 1.374(6) . ?
C4 C9 1.389(6) . ?
C5 C6 1.387(6) . ?
C6 C7 1.371(7) . ?
C7 C8 1.366(7) . ?
C8 C9 1.388(6) . ?
C10 C15 1.380(6) . ?
C10 C11 1.392(6) . ?
C11 C12 1.390(6) . ?
C12 C13 1.369(6) . ?
C13 C14 1.368(6) . ?
C14 C15 1.382(6) . ?
C16 C17 1.380(6) . ?
C16 C21 1.389(6) . ?
C17 C18 1.388(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.373(6) . ?
C20 C21 1.384(6) . ?
O5 C26 1.427(7) . ?
O5 C29 1.451(8) . ?
C26 C27 1.422(7) . ?
C27 C28 1.387(7) . ?
C28 C29 1.497(8) . ?
O6 C33 1.365(15) . ?
O6 C30 1.568(15) . ?
C30 C31 1.301(16) . ?
C31 C32 1.332(16) . ?
C32 C33 1.528(16) . ?
O6F C33F 1.400(17) . ?
O6F C30F 1.510(18) . ?
C30F C31F 1.402(18) . ?
C31F C32F 1.341(18) . ?
C32F C33F 1.545(18) . ?

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
C24 Mn1 C23 89.5(2) . . ?
C24 Mn1 C25 91.0(2) . . ?
C23 Mn1 C25 90.3(2) . . ?
C24 Mn1 C22 88.8(2) . . ?
C23 Mn1 C22 89.5(2) . . ?
C25 Mn1 C22 179.7(2) . . ?
C24 Mn1 P2 177.17(15) . . ?
C23 Mn1 P2 93.08(15) . . ?
C25 Mn1 P2 87.77(15) . . ?
C22 Mn1 P2 92.41(15) . . ?
C24 Mn1 P1 92.82(14) . 3_757 ?
C23 Mn1 P1 177.42(15) . 3_757 ?
C25 Mn1 P1 88.50(14) . 3_757 ?
C22 Mn1 P1 91.73(14) . 3_757 ?
P2 Mn1 P1 84.59(5) . 3_757 ?
C3 P1 P2 94.78(14) . . ?
C3 P1 Mn1 125.79(14) . 3_757 ?
P2 P1 Mn1 122.75(7) . 3_757 ?
C1 P2 P1 94.79(16) . . ?
C1 P2 Mn1 125.88(15) . . ?
P1 P2 Mn1 123.66(7) . . ?
C2 C1 C4 124.9(4) . . ?
C2 C1 P2 115.7(3) . . ?
C4 C1 P2 119.4(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C10 121.2(4) . . ?
C1 C2 C10 120.7(4) . . ?
C2 C3 C16 125.8(4) . . ?
C2 C3 P1 115.6(3) . . ?
C16 C3 P1 118.6(3) . . ?
C5 C4 C9 119.0(4) . . ?
C5 C4 C1 120.6(4) . . ?
C9 C4 C1 120.3(4) . . ?
C4 C5 C6 120.8(5) . . ?
C7 C6 C5 119.2(5) . . ?
C8 C7 C6 121.3(5) . . ?
C8 C7 Cl1 119.6(4) . . ?
C6 C7 Cl1 119.0(4) . . ?
C7 C8 C9 119.3(5) . . ?
C8 C9 C4 120.4(5) . . ?
C15 C10 C11 118.1(4) . . ?
C15 C10 C2 121.0(4) . . ?
C11 C10 C2 121.0(4) . . ?
C12 C11 C10 121.2(4) . . ?
C13 C12 C11 118.2(4) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 Cl2 118.7(4) . . ?
C12 C13 Cl2 119.0(4) . . ?
C13 C14 C15 118.5(4) . . ?
C10 C15 C14 121.6(4) . . ?
C17 C16 C21 119.2(4) . . ?
C17 C16 C3 120.2(4) . . ?
C21 C16 C3 120.5(4) . . ?
C16 C17 C18 120.4(5) . . ?
C19 C18 C17 118.9(5) . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 Cl3 119.5(4) . . ?
C18 C19 Cl3 118.5(4) . . ?
C19 C20 C21 118.1(5) . . ?
C20 C21 C16 121.4(5) . . ?
O1 C22 Mn1 174.3(4) . . ?
O2 C23 Mn1 176.4(4) . . ?
O3 C24 Mn1 174.6(4) . . ?
O4 C25 Mn1 178.3(4) . . ?
C26 O5 C29 105.7(6) . . ?
C27 C26 O5 108.3(5) . . ?
C28 C27 C26 108.4(5) . . ?
C27 C28 C29 107.5(5) . . ?
O5 C29 C28 103.7(5) . . ?
C33 O6 C30 102.5(13) . . ?
C31 C30 O6 103.9(15) . . ?
C30 C31 C32 106.2(18) . . ?
C31 C32 C33 101.8(16) . . ?
O6 C33 C32 104.8(16) . . ?
C33F O6F C30F 93.4(15) . . ?
C31F C30F O6F 109.6(19) . . ?
C32F C31F C30F 102.5(18) . . ?
C31F C32F C33F 107.0(17) . . ?
O6F C33F C32F 106.6(18) . . ?



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