# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_sh16048
_database_code_depnum_ccdc_archive 'CCDC 1846945'
_audit_update_record             
;
2018-06-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H34 F Mn3 N O19 P2'
_chemical_formula_weight         1306.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.796(3)
_cell_length_b                   31.098(4)
_cell_length_c                   15.1639(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.338(4)
_cell_angle_gamma                90
_cell_volume                     8053.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      4.596
_cell_measurement_theta_max      50.17

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             2644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.245
_exptl_absorpt_coefficient_mu    0.560
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29955
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.519
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             7047
_reflns_number_gt                4754
_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_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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)+(0.1695P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7047
_refine_ls_number_parameters     419
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2633
_refine_ls_wR_factor_gt          0.2472
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.0000 0.36698(3) 0.7500 0.0412(4) Uani 1 2 d S T P . .
Mn2 Mn 1.04668(4) 0.46687(2) 0.65792(4) 0.0306(3) Uani 1 1 d . . . . .
P1 P 0.40075(11) 0.25804(4) 0.54989(10) 0.0609(5) Uani 1 1 d . . . . .
F1 F 1.0000 0.43481(11) 0.7500 0.0339(9) Uani 1 2 d S T P . .
O1 O 0.8970(3) 0.36673(14) 0.7938(3) 0.0685(12) Uani 1 1 d . . . . .
O2 O 0.8448(2) 0.42924(13) 0.8109(2) 0.0534(10) Uani 1 1 d . . . . .
O3 O 0.4820(2) 0.07453(10) 1.04273(19) 0.0370(8) Uani 1 1 d . . . . .
O4 O 0.4319(3) 0.12781(13) 1.1097(3) 0.0652(12) Uani 1 1 d . . . . .
O5 O 0.0517(2) 0.48823(10) 0.37737(19) 0.0365(8) Uani 1 1 d . . . . .
O6 O 0.1073(2) 0.48783(11) 0.2619(2) 0.0450(9) Uani 1 1 d . . . . .
O7 O 1.0917(2) 0.50437(10) 0.55991(19) 0.0401(8) Uani 1 1 d . . . . .
C1 C 0.4820(4) 0.2909(2) 0.6023(4) 0.0648(18) Uani 1 1 d . . . . .
C2 C 0.5406(4) 0.3105(2) 0.6341(5) 0.071(2) Uani 1 1 d . . . . .
C3 C 0.6152(4) 0.33246(19) 0.6710(4) 0.091(2) Uani 0.624(7) 1 d D . P A 1
C4 C 0.6256(5) 0.3581(3) 0.7456(5) 0.042(2) Uani 0.624(7) 1 d D . P A 1
H4A H 0.5845 0.3620 0.7734 0.051 Uiso 0.624(7) 1 calc R U P A 1
C5 C 0.6978(4) 0.3790(3) 0.7815(4) 0.037(2) Uani 0.624(7) 1 d D . P A 1
H5A H 0.7039 0.3985 0.8313 0.044 Uiso 0.624(7) 1 calc R U P A 1
C6 C 0.7590(4) 0.37182(18) 0.7466(4) 0.083(2) Uani 0.624(7) 1 d D . P A 1
C7 C 0.7492(6) 0.3453(3) 0.6682(6) 0.052(3) Uani 0.624(7) 1 d D . P A 1
H7A H 0.7913 0.3410 0.6421 0.063 Uiso 0.624(7) 1 calc R U P A 1
C8 C 0.6778(5) 0.3257(3) 0.6300(6) 0.053(3) Uani 0.624(7) 1 d D . P A 1
H8A H 0.6702 0.3080 0.5772 0.064 Uiso 0.624(7) 1 calc R U P A 1
C3' C 0.6152(4) 0.33246(19) 0.6710(4) 0.091(2) Uani 0.624(7) 1 d D . P A 2
C4' C 0.6259(11) 0.3751(6) 0.6498(19) 2.0(11) Uiso 0.376(7) 1 d D . P A 2
H4'A H 0.5847 0.3902 0.6075 2.400 Uiso 0.376(7) 1 calc R U P A 2
C5' C 0.6962(11) 0.3958(6) 0.690(2) 0.182(15) Uiso 0.376(7) 1 d D . P A 2
H5'A H 0.7021 0.4256 0.6796 0.219 Uiso 0.376(7) 1 calc R U P A 2
C6' C 0.7590(4) 0.37182(18) 0.7466(4) 0.083(2) Uani 0.624(7) 1 d D . P A 2
C7' C 0.7457(9) 0.3314(5) 0.7747(14) 0.099(7) Uiso 0.376(7) 1 d D . P A 2
H7'A H 0.7855 0.3171 0.8205 0.119 Uiso 0.376(7) 1 calc R U P A 2
C8' C 0.6737(10) 0.3108(6) 0.7363(16) 0.132(10) Uiso 0.376(7) 1 d D . P A 2
H8'A H 0.6650 0.2825 0.7547 0.158 Uiso 0.376(7) 1 calc R U P A 2
C9 C 0.8391(4) 0.3923(2) 0.7867(4) 0.0534(15) Uani 1 1 d . . . . .
C10 C 0.3856(4) 0.23346(17) 0.6477(4) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.3904(4) 0.21186(16) 0.7146(4) 0.0576(17) Uani 1 1 d . . . . .
C12 C 0.3988(3) 0.18568(15) 0.7957(3) 0.0476(14) Uani 1 1 d . . . . .
C13 C 0.4178(3) 0.14233(15) 0.7925(3) 0.0397(12) Uani 1 1 d . . . . .
H13 H 0.4207 0.1296 0.7366 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4324(3) 0.11825(15) 0.8718(3) 0.0399(12) Uani 1 1 d . . . . .
H14 H 0.4441 0.0885 0.8695 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4304(3) 0.13580(15) 0.9531(3) 0.0403(13) Uani 1 1 d . . . . .
C16 C 0.4089(4) 0.17827(17) 0.9552(4) 0.0574(16) Uani 1 1 d . . . . .
H16 H 0.4051 0.1903 1.0115 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3928(4) 0.20351(17) 0.8788(4) 0.0619(18) Uani 1 1 d . . . . .
H17 H 0.3778 0.2327 0.8815 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4491(4) 0.11096(17) 1.0418(3) 0.0499(15) Uani 1 1 d . . . . .
C19 C 0.3269(4) 0.29794(17) 0.5211(3) 0.0555(16) Uani 1 1 d . . . . .
C20 C 0.2851(4) 0.32759(17) 0.4872(3) 0.0518(15) Uani 1 1 d . . . . .
C21 C 0.2391(3) 0.36405(15) 0.4499(3) 0.0433(14) Uani 1 1 d . . . . .
C22 C 0.1748(3) 0.37553(15) 0.4806(3) 0.0408(13) Uani 1 1 d . . . . .
H22 H 0.1609 0.3584 0.5255 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1309(3) 0.41197(14) 0.4456(3) 0.0363(12) Uani 1 1 d . . . . .
H23 H 0.0879 0.4200 0.4676 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1498(3) 0.43650(14) 0.3787(3) 0.0330(11) Uani 1 1 d . . . . .
C25 C 0.2145(3) 0.42510(16) 0.3483(3) 0.0408(12) Uani 1 1 d . . . . .
H25 H 0.2279 0.4422 0.3030 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2597(3) 0.38905(17) 0.3837(3) 0.0470(13) Uani 1 1 d . . . . .
H26 H 0.3036 0.3816 0.3630 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0995(3) 0.47370(14) 0.3355(3) 0.0342(11) Uani 1 1 d . . . . .
O50 O 0.9803(12) 0.2979(2) 0.7351(11) 0.086(6) Uani 0.5 1 d D . P . .
N50 N 0.8836(13) 0.2430(7) 0.7334(10) 0.31(3) Uani 0.5 1 d D . P . .
C50 C 0.9287(10) 0.2788(4) 0.7720(10) 0.098(6) Uani 0.5 1 d D . P . .
H50A H 0.9224 0.2902 0.8276 0.118 Uiso 0.5 1 calc R U P . .
C51 C 0.8366(12) 0.2234(11) 0.7761(14) 0.26(2) Uani 0.5 1 d D . P . .
H51A H 0.8116 0.1985 0.7397 0.390 Uiso 0.5 1 calc R U P . .
H51B H 0.7963 0.2436 0.7828 0.390 Uiso 0.5 1 calc R U P . .
H51C H 0.8676 0.2137 0.8369 0.390 Uiso 0.5 1 calc R U P . .
O1W O 0.2328(7) 0.5534(4) 0.4402(7) 0.206(4) Uani 1 1 d . . . . .
O2W O 0.7382(4) 0.4928(3) 0.8383(7) 0.169(4) Uani 1 1 d . . . . .
C52 C 0.883(2) 0.2307(8) 0.6438(18) 0.69(5) Uani 1 1 d D . . . .
H52A H 0.8520 0.2043 0.6268 1.033 Uiso 1 1 calc R U . . .
H52B H 0.9367 0.2255 0.6417 1.033 Uiso 1 1 calc R U . . .
H52C H 0.8595 0.2537 0.6007 1.033 Uiso 1 1 calc R U . . .


_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 F1 2.110(4) . ?
Mn1 O1 2.118(4) 2_756 ?
Mn1 O1 2.118(4) . ?
Mn1 O4 2.138(4) 7_657 ?
Mn1 O4 2.138(4) 8 ?
Mn1 O50 2.178(8) 2_756 ?
Mn1 O50 2.178(8) . ?
Mn2 F1 2.0702(18) . ?
Mn2 O6 2.164(3) 6_666 ?
Mn2 O5 2.185(3) 5_666 ?
Mn2 O2 2.192(4) 2_756 ?
Mn2 O7 2.209(3) . ?
Mn2 O3 2.214(3) 8 ?
P1 C10 1.755(7) . ?
P1 C1 1.767(7) . ?
P1 C19 1.771(6) . ?
F1 Mn2 2.0703(18) 2_756 ?
O1 C9 1.282(7) . ?
O2 C9 1.201(7) . ?
O2 Mn2 2.192(4) 2_756 ?
O3 C18 1.273(6) . ?
O3 Mn2 2.214(3) 8_456 ?
O4 C18 1.267(6) . ?
O4 Mn1 2.138(4) 7_657 ?
O5 C27 1.278(6) . ?
O5 Mn2 2.185(3) 5_666 ?
O6 C27 1.243(5) . ?
O6 Mn2 2.164(3) 6_465 ?
C1 C2 1.185(9) . ?
C2 C3 1.458(9) . ?
C3 C4 1.354(9) . ?
C3 C8 1.436(10) . ?
C4 C5 1.405(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.357(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.418(9) . ?
C6 C9 1.523(9) . ?
C7 C8 1.379(11) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C4' C5' 1.387(18) . ?
C4' H4'A 0.9500 . ?
C5' H5'A 0.9500 . ?
C7' C8' 1.402(16) . ?
C7' H7'A 0.9500 . ?
C8' H8'A 0.9500 . ?
C10 C11 1.200(8) . ?
C11 C12 1.447(7) . ?
C12 C13 1.394(7) . ?
C12 C17 1.408(8) . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.359(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(7) . ?
C15 C18 1.504(7) . ?
C16 C17 1.362(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.205(7) . ?
C20 C21 1.419(7) . ?
C21 C22 1.398(8) . ?
C21 C26 1.398(7) . ?
C22 C23 1.394(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(7) . ?
C24 C27 1.496(6) . ?
C25 C26 1.395(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O50 O50 0.72(3) 2_756 ?
O50 C50 1.34(2) . ?
O50 C50 1.76(3) 2_756 ?
N50 C51 1.339(16) . ?
N50 C50 1.402(19) . ?
N50 C52 1.41(2) . ?
C50 O50 1.76(3) 2_756 ?
C50 H50A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
F1 Mn1 O1 90.21(12) . 2_756 ?
F1 Mn1 O1 90.21(12) . . ?
O1 Mn1 O1 179.6(2) 2_756 . ?
F1 Mn1 O4 85.65(11) . 7_657 ?
O1 Mn1 O4 90.83(18) 2_756 7_657 ?
O1 Mn1 O4 89.20(18) . 7_657 ?
F1 Mn1 O4 85.65(11) . 8 ?
O1 Mn1 O4 89.20(18) 2_756 8 ?
O1 Mn1 O4 90.83(18) . 8 ?
O4 Mn1 O4 171.3(2) 7_657 8 ?
F1 Mn1 O50 170.5(4) . 2_756 ?
O1 Mn1 O50 84.3(7) 2_756 2_756 ?
O1 Mn1 O50 95.3(7) . 2_756 ?
O4 Mn1 O50 86.7(3) 7_657 2_756 ?
O4 Mn1 O50 102.0(3) 8 2_756 ?
F1 Mn1 O50 170.5(4) . . ?
O1 Mn1 O50 95.3(7) 2_756 . ?
O1 Mn1 O50 84.3(7) . . ?
O4 Mn1 O50 102.0(3) 7_657 . ?
O4 Mn1 O50 86.7(3) 8 . ?
O50 Mn1 O50 19.0(8) 2_756 . ?
F1 Mn2 O6 91.97(11) . 6_666 ?
F1 Mn2 O5 91.55(11) . 5_666 ?
O6 Mn2 O5 87.90(13) 6_666 5_666 ?
F1 Mn2 O2 95.38(12) . 2_756 ?
O6 Mn2 O2 87.81(14) 6_666 2_756 ?
O5 Mn2 O2 171.97(14) 5_666 2_756 ?
F1 Mn2 O7 176.52(12) . . ?
O6 Mn2 O7 86.88(12) 6_666 . ?
O5 Mn2 O7 85.13(13) 5_666 . ?
O2 Mn2 O7 87.86(14) 2_756 . ?
F1 Mn2 O3 91.94(10) . 8 ?
O6 Mn2 O3 174.81(12) 6_666 8 ?
O5 Mn2 O3 88.59(13) 5_666 8 ?
O2 Mn2 O3 95.21(14) 2_756 8 ?
O7 Mn2 O3 89.01(11) . 8 ?
C10 P1 C1 99.9(3) . . ?
C10 P1 C19 103.5(3) . . ?
C1 P1 C19 99.4(3) . . ?
Mn2 F1 Mn2 122.44(17) . 2_756 ?
Mn2 F1 Mn1 118.78(8) . . ?
Mn2 F1 Mn1 118.78(8) 2_756 . ?
C9 O1 Mn1 135.8(4) . . ?
C9 O2 Mn2 124.7(4) . 2_756 ?
C18 O3 Mn2 131.4(3) . 8_456 ?
C18 O4 Mn1 129.9(4) . 7_657 ?
C27 O5 Mn2 134.7(3) . 5_666 ?
C27 O6 Mn2 136.5(3) . 6_465 ?
C2 C1 P1 173.9(7) . . ?
C1 C2 C3 176.4(8) . . ?
C4 C3 C8 120.5(6) . . ?
C4 C3 C2 119.5(7) . . ?
C8 C3 C2 120.0(6) . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C6 C5 C4 121.3(6) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.0(6) . . ?
C5 C6 C9 122.6(6) . . ?
C7 C6 C9 117.4(6) . . ?
C8 C7 C6 119.4(7) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C3 119.3(6) . . ?
C7 C8 H8A 120.4 . . ?
C3 C8 H8A 120.4 . . ?
C5' C4' H4'A 119.8 . . ?
C4' C5' H5'A 120.6 . . ?
C8' C7' H7'A 119.8 . . ?
C7' C8' H8'A 120.4 . . ?
O2 C9 O1 124.8(6) . . ?
O2 C9 C6 120.8(6) . . ?
O1 C9 C6 114.4(6) . . ?
C11 C10 P1 165.3(7) . . ?
C10 C11 C12 178.2(8) . . ?
C13 C12 C17 119.5(4) . . ?
C13 C12 C11 118.9(5) . . ?
C17 C12 C11 121.6(5) . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C18 123.3(4) . . ?
C16 C15 C18 117.7(4) . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
O4 C18 O3 125.1(4) . . ?
O4 C18 C15 118.0(5) . . ?
O3 C18 C15 116.9(4) . . ?
C20 C19 P1 165.3(6) . . ?
C19 C20 C21 176.9(6) . . ?
C22 C21 C26 120.1(4) . . ?
C22 C21 C20 120.4(5) . . ?
C26 C21 C20 119.5(6) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 C27 120.5(5) . . ?
C25 C24 C27 119.9(4) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
O6 C27 O5 125.4(4) . . ?
O6 C27 C24 117.5(4) . . ?
O5 C27 C24 117.1(4) . . ?
O50 O50 C50 113(4) 2_756 . ?
O50 O50 C50 44(3) 2_756 2_756 ?
C50 O50 C50 128.8(12) . 2_756 ?
O50 O50 Mn1 80.5(4) 2_756 . ?
C50 O50 Mn1 120.2(12) . . ?
C50 O50 Mn1 102.5(11) 2_756 . ?
C51 N50 C50 121.5(14) . . ?
C51 N50 C52 120.4(16) . . ?
C50 N50 C52 117.9(14) . . ?
O50 C50 N50 123.8(13) . . ?
O50 C50 O50 22.1(9) . 2_756 ?
N50 C50 O50 132.3(14) . 2_756 ?
O50 C50 H50A 118.1 . . ?
N50 C50 H50A 118.1 . . ?
O50 C50 H50A 105.6 2_756 . ?
N50 C51 H51A 109.5 . . ?
N50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N50 C52 H52A 109.5 . . ?
N50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

_refine_diff_density_max         1.475
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-4

