# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_cd73f2as
_database_code_depnum_ccdc_archive 'CCDC 1031029'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 Mn N7 O, C F3 O3 S'
_chemical_formula_sum            'C37 H51 F3 Mn N7 O4 S'
_chemical_formula_structural     ?
_chemical_formula_weight         801.84

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   13.1912(13)
_cell_length_b                   13.5415(14)
_cell_length_c                   23.494(2)
_cell_angle_alpha                93.278(3)
_cell_angle_beta                 103.037(3)
_cell_angle_gamma                104.963(3)
_cell_volume                     3920.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      23.98
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.108
_exptl_crystal_id                cd73f2

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (3, 0, 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.452
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_T_max  0.9642

_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013). 
Three frame series were integrated and filtered for 
statistical outliers using SAINT (Bruker, 2013) then corrected for 
absorption by integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) 
before using SADABS v2012/1 (Bruker, 2012) to sort, 
merge, and scale the combined data.  Combined unit cell parameters were 
determined from all components using SAINT (Bruker, 2013).  No decay correction 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cd73f2
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62278

_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         25.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             13948
_reflns_number_gt                8844
_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       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2008). 
Systematic conditions suggested the ambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F². The highest peaks in 
the final difference Fourier map were in the vicinity of manganese atoms. The 
final difference map had no other significant features.  A final analysis 
of variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I was less than 3 for reflections beyond 
1.17Å resolution. Reflections between 1.17 and 0.83Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1222P)²+12.8117P] 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         13948
_refine_ls_number_parameters     1512
_refine_ls_number_restraints     2711
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2761
_refine_ls_wR_factor_gt          0.2393
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27864(8) 0.08655(7) 0.21980(4) 0.0409(3) Uani 1 1 d . . . . .
O1 O 0.2091(4) 0.0825(3) 0.27715(18) 0.0492(11) Uani 1 1 d . . . . .
N1 N 0.3585(4) 0.0922(4) 0.1510(2) 0.0415(12) Uani 1 1 d . . . . .
N2 N 0.1474(4) 0.0214(4) 0.1494(2) 0.0467(13) Uani 1 1 d . . . . .
N4 N 0.3676(4) -0.0162(4) 0.2443(2) 0.0419(12) Uani 1 1 d . . . . .
N7 N 0.3037(5) -0.0150(4) 0.3601(2) 0.0557(15) Uani 1 1 d D . . . .
H7 H 0.2727 0.0184 0.3342 0.067 Uiso 1 1 calc R U . A 1
N3 N 0.3483(4) 0.2426(4) 0.2267(2) 0.0462(13) Uani 1 1 d . . . . .
N6 N 0.2177(5) 0.2792(4) 0.3118(2) 0.0551(15) Uani 1 1 d D . . . .
H6 H 0.2091 0.2146 0.3006 0.066 Uiso 1 1 calc R U . B 1
C1 C 0.2799(6) 0.1003(5) 0.0966(3) 0.0512(17) Uani 1 1 d . . . . .
H1A H 0.2751 0.1713 0.0960 0.061 Uiso 1 1 calc R U . . .
H1B H 0.3034 0.0811 0.0619 0.061 Uiso 1 1 calc R U . . .
C2 C 0.1737(6) 0.0303(5) 0.0961(3) 0.0479(16) Uani 1 1 d . . . . .
C3 C 0.0907(6) -0.0276(6) 0.0514(3) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.0913 -0.0354 0.0115 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0057(7) -0.0728(6) 0.0750(3) 0.068(2) Uani 1 1 d . . . . .
H4A H -0.0630 -0.1151 0.0547 0.081 Uiso 1 1 calc R U . . .
C5 C 0.0439(6) -0.0419(5) 0.1362(3) 0.0561(18) Uani 1 1 d . . . . .
C6 C -0.0177(7) -0.0753(6) 0.1757(4) 0.067(2) Uani 1 1 d D . . . .
H6A H -0.0878 -0.1188 0.1591 0.081 Uiso 1 1 calc R U . C 1
N5 N 0.0087(13) -0.0545(16) 0.2313(4) 0.064(3) Uani 0.57(2) 1 d D U P D 1
H5 H 0.0723 -0.0117 0.2465 0.077 Uiso 0.57(2) 1 calc R U P D 1
C7 C -0.0554(13) -0.0939(12) 0.2733(6) 0.064(2) Uani 0.57(2) 1 d D U P D 1
H7A H -0.1194 -0.1482 0.2498 0.077 Uiso 0.57(2) 1 calc R U P D 1
C8 C 0.0016(13) -0.1463(13) 0.3173(7) 0.063(3) Uani 0.57(2) 1 d D U P D 1
H8A H 0.0710 -0.0981 0.3385 0.075 Uiso 0.57(2) 1 calc R U P D 1
H8B H 0.0173 -0.2038 0.2971 0.075 Uiso 0.57(2) 1 calc R U P D 1
C9 C -0.0617(14) -0.1870(11) 0.3613(7) 0.066(3) Uani 0.57(2) 1 d D U P D 1
H9A H -0.1242 -0.2448 0.3414 0.079 Uiso 0.57(2) 1 calc R U P D 1
H9B H -0.0157 -0.2127 0.3923 0.079 Uiso 0.57(2) 1 calc R U P D 1
C10 C -0.0994(17) -0.1082(12) 0.3876(7) 0.075(3) Uani 0.57(2) 1 d D U P D 1
H10A H -0.0368 -0.0573 0.4136 0.089 Uiso 0.57(2) 1 calc R U P D 1
H10B H -0.1471 -0.1401 0.4119 0.089 Uiso 0.57(2) 1 calc R U P D 1
C11 C -0.1598(16) -0.0531(12) 0.3432(8) 0.072(3) Uani 0.57(2) 1 d D U P D 1
H11A H -0.2312 -0.0995 0.3235 0.087 Uiso 0.57(2) 1 calc R U P D 1
H11B H -0.1709 0.0068 0.3638 0.087 Uiso 0.57(2) 1 calc R U P D 1
C12 C -0.0987(15) -0.0183(10) 0.2983(8) 0.071(3) Uani 0.57(2) 1 d D U P D 1
H12A H -0.1469 0.0030 0.2661 0.085 Uiso 0.57(2) 1 calc R U P D 1
H12B H -0.0385 0.0425 0.3164 0.085 Uiso 0.57(2) 1 calc R U P D 1
N5B N 0.0096(16) -0.051(2) 0.2310(4) 0.065(3) Uani 0.43(2) 1 d D U P D 2
H5B H 0.0708 -0.0076 0.2496 0.078 Uiso 0.43(2) 1 calc R U P D 2
C7B C -0.0728(16) -0.1044(16) 0.2609(8) 0.064(3) Uani 0.43(2) 1 d D U P D 2
H7B H -0.1252 -0.1586 0.2306 0.076 Uiso 0.43(2) 1 calc R U P D 2
C8B C -0.0269(18) -0.1598(18) 0.3068(9) 0.065(3) Uani 0.43(2) 1 d D U P D 2
H8C H 0.0423 -0.1141 0.3300 0.077 Uiso 0.43(2) 1 calc R U P D 2
H8D H -0.0113 -0.2186 0.2878 0.077 Uiso 0.43(2) 1 calc R U P D 2
C9B C -0.0953(19) -0.1992(14) 0.3483(9) 0.065(3) Uani 0.43(2) 1 d D U P D 2
H9C H -0.1513 -0.2621 0.3287 0.078 Uiso 0.43(2) 1 calc R U P D 2
H9D H -0.0497 -0.2173 0.3828 0.078 Uiso 0.43(2) 1 calc R U P D 2
C10B C -0.147(2) -0.1255(16) 0.3677(9) 0.074(3) Uani 0.43(2) 1 d D U P D 2
H10C H -0.0923 -0.0705 0.3957 0.088 Uiso 0.43(2) 1 calc R U P D 2
H10D H -0.2002 -0.1602 0.3886 0.088 Uiso 0.43(2) 1 calc R U P D 2
C11B C -0.2038(19) -0.0780(17) 0.3179(11) 0.072(3) Uani 0.43(2) 1 d D U P D 2
H11C H -0.2697 -0.1296 0.2955 0.086 Uiso 0.43(2) 1 calc R U P D 2
H11D H -0.2256 -0.0210 0.3345 0.086 Uiso 0.43(2) 1 calc R U P D 2
C12B C -0.1355(19) -0.0386(15) 0.2771(10) 0.068(3) Uani 0.43(2) 1 d D U P D 2
H12C H -0.1826 -0.0269 0.2410 0.082 Uiso 0.43(2) 1 calc R U P D 2
H12D H -0.0853 0.0283 0.2954 0.082 Uiso 0.43(2) 1 calc R U P D 2
C13 C 0.3926(6) -0.0037(5) 0.1443(3) 0.0509(16) Uani 1 1 d . . . . .
H13A H 0.4564 0.0102 0.1281 0.061 Uiso 1 1 calc R U . . .
H13B H 0.3341 -0.0569 0.1172 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4187(5) -0.0400(4) 0.2033(3) 0.0443(15) Uani 1 1 d . . . . .
C15 C 0.4837(7) -0.1023(5) 0.2235(3) 0.0607(19) Uani 1 1 d . . . . .
H15A H 0.5273 -0.1281 0.2034 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4717(7) -0.1190(5) 0.2791(3) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.5057 -0.1590 0.3041 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4005(6) -0.0663(5) 0.2920(3) 0.0482(16) Uani 1 1 d . . . . .
C18 C 0.3680(6) -0.0635(5) 0.3454(3) 0.0585(19) Uani 1 1 d . . . . .
H18A H 0.3969 -0.1018 0.3737 0.070 Uiso 1 1 calc R U . . .
C19 C 0.2804(17) -0.0133(14) 0.4182(5) 0.063(3) Uani 0.53(3) 1 d D U P E 1
H19A H 0.2102 0.0031 0.4128 0.075 Uiso 0.53(3) 1 calc R U P E 1
C20 C 0.3626(16) 0.0742(13) 0.4603(7) 0.068(3) Uani 0.53(3) 1 d D U P E 1
H20A H 0.3661 0.1387 0.4429 0.081 Uiso 0.53(3) 1 calc R U P E 1
H20B H 0.4343 0.0623 0.4668 0.081 Uiso 0.53(3) 1 calc R U P E 1
C21 C 0.3333(16) 0.0838(15) 0.5188(7) 0.076(3) Uani 0.53(3) 1 d D U P E 1
H21A H 0.3889 0.1397 0.5457 0.091 Uiso 0.53(3) 1 calc R U P E 1
H21B H 0.2640 0.1005 0.5128 0.091 Uiso 0.53(3) 1 calc R U P E 1
C22 C 0.3251(19) -0.014(2) 0.5449(6) 0.073(3) Uani 0.53(3) 1 d D U P E 1
H22A H 0.3075 -0.0070 0.5830 0.088 Uiso 0.53(3) 1 calc R U P E 1
H22B H 0.3951 -0.0299 0.5517 0.088 Uiso 0.53(3) 1 calc R U P E 1
C23 C 0.2364(19) -0.1047(15) 0.5037(8) 0.072(3) Uani 0.53(3) 1 d D U P E 1
H23A H 0.2330 -0.1691 0.5213 0.087 Uiso 0.53(3) 1 calc R U P E 1
H23B H 0.1654 -0.0914 0.4981 0.087 Uiso 0.53(3) 1 calc R U P E 1
C24 C 0.2659(18) -0.1135(13) 0.4445(7) 0.066(3) Uani 0.53(3) 1 d D U P E 1
H24A H 0.3332 -0.1339 0.4502 0.079 Uiso 0.53(3) 1 calc R U P E 1
H24B H 0.2086 -0.1673 0.4171 0.079 Uiso 0.53(3) 1 calc R U P E 1
C19B C 0.2756(19) -0.0149(15) 0.4171(5) 0.063(3) Uani 0.47(3) 1 d D U P E 2
H19B H 0.2149 0.0167 0.4135 0.076 Uiso 0.47(3) 1 calc R U P E 2
C20B C 0.3675(18) 0.0493(16) 0.4664(8) 0.069(3) Uani 0.47(3) 1 d D U P E 2
H20C H 0.3868 0.1207 0.4577 0.083 Uiso 0.47(3) 1 calc R U P E 2
H20D H 0.4310 0.0235 0.4690 0.083 Uiso 0.47(3) 1 calc R U P E 2
C21B C 0.3372(18) 0.0465(19) 0.5248(7) 0.076(3) Uani 0.47(3) 1 d D U P E 2
H21C H 0.4017 0.0814 0.5562 0.092 Uiso 0.47(3) 1 calc R U P E 2
H21D H 0.2835 0.0849 0.5245 0.092 Uiso 0.47(3) 1 calc R U P E 2
C22B C 0.293(2) -0.058(2) 0.5380(7) 0.073(3) Uani 0.47(3) 1 d D U P E 2
H22C H 0.2651 -0.0534 0.5732 0.088 Uiso 0.47(3) 1 calc R U P E 2
H22D H 0.3519 -0.0906 0.5476 0.088 Uiso 0.47(3) 1 calc R U P E 2
C23B C 0.2011(19) -0.1289(15) 0.4881(9) 0.070(3) Uani 0.47(3) 1 d D U P E 2
H23C H 0.1859 -0.2000 0.4975 0.084 Uiso 0.47(3) 1 calc R U P E 2
H23D H 0.1349 -0.1070 0.4844 0.084 Uiso 0.47(3) 1 calc R U P E 2
C24B C 0.235(2) -0.1236(14) 0.4301(8) 0.067(3) Uani 0.47(3) 1 d D U P E 2
H24C H 0.2921 -0.1581 0.4316 0.081 Uiso 0.47(3) 1 calc R U P E 2
H24D H 0.1728 -0.1609 0.3980 0.081 Uiso 0.47(3) 1 calc R U P E 2
C25 C 0.4539(6) 0.1844(5) 0.1663(3) 0.0545(17) Uani 1 1 d . . . . .
H25A H 0.4770 0.2043 0.1307 0.065 Uiso 1 1 calc R U . . .
H25B H 0.5143 0.1696 0.1938 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4207(6) 0.2692(5) 0.1938(3) 0.0512(16) Uani 1 1 d . . . . .
C27 C 0.4560(7) 0.3750(6) 0.1942(3) 0.068(2) Uani 1 1 d . . . . .
H27A H 0.5058 0.4110 0.1745 0.081 Uiso 1 1 calc R U . . .
C28 C 0.4039(7) 0.4163(5) 0.2291(4) 0.071(2) Uani 1 1 d . . . . .
H28A H 0.4115 0.4868 0.2377 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3368(6) 0.3356(5) 0.2499(3) 0.0549(17) Uani 1 1 d . . . . .
C30 C 0.2770(6) 0.3493(6) 0.2901(3) 0.0606(19) Uani 1 1 d . . . . .
H30A H 0.2808 0.4177 0.3026 0.073 Uiso 1 1 calc R U . . .
C31 C 0.1638(12) 0.3087(12) 0.3559(5) 0.057(2) Uani 0.568(18) 1 d D U P F 1
H31A H 0.1799 0.3847 0.3600 0.068 Uiso 0.568(18) 1 calc R U P F 1
C32 C 0.0452(12) 0.2669(13) 0.3385(6) 0.068(3) Uani 0.568(18) 1 d D U P F 1
H32A H 0.0270 0.1946 0.3217 0.081 Uiso 0.568(18) 1 calc R U P F 1
H32B H 0.0156 0.3047 0.3076 0.081 Uiso 0.568(18) 1 calc R U P F 1
C33 C -0.0091(12) 0.2731(14) 0.3895(7) 0.071(3) Uani 0.568(18) 1 d D U P F 1
H33A H -0.0081 0.3447 0.3992 0.085 Uiso 0.568(18) 1 calc R U P F 1
H33B H -0.0850 0.2319 0.3767 0.085 Uiso 0.568(18) 1 calc R U P F 1
C34 C 0.0463(16) 0.2350(11) 0.4441(7) 0.065(3) Uani 0.568(18) 1 d D U P F 1
H34A H 0.0124 0.2454 0.4762 0.078 Uiso 0.568(18) 1 calc R U P F 1
H34B H 0.0377 0.1611 0.4361 0.078 Uiso 0.568(18) 1 calc R U P F 1
C35 C 0.1656(14) 0.2924(14) 0.4625(5) 0.067(3) Uani 0.568(18) 1 d D U P F 1
H35A H 0.2007 0.2658 0.4973 0.080 Uiso 0.568(18) 1 calc R U P F 1
H35B H 0.1740 0.3656 0.4732 0.080 Uiso 0.568(18) 1 calc R U P F 1
C36 C 0.2210(12) 0.2807(14) 0.4131(5) 0.065(3) Uani 0.568(18) 1 d D U P F 1
H36A H 0.2958 0.3249 0.4248 0.078 Uiso 0.568(18) 1 calc R U P F 1
H36B H 0.2235 0.2092 0.4072 0.078 Uiso 0.568(18) 1 calc R U P F 1
C31B C 0.1677(15) 0.2978(17) 0.3601(6) 0.057(3) Uani 0.432(18) 1 d D U P F 2
H31B H 0.2007 0.3711 0.3766 0.069 Uiso 0.432(18) 1 calc R U P F 2
C32B C 0.0528(16) 0.2868(19) 0.3322(6) 0.064(3) Uani 0.432(18) 1 d D U P F 2
H32C H 0.0205 0.2184 0.3095 0.077 Uiso 0.432(18) 1 calc R U P F 2
H32D H 0.0482 0.3381 0.3047 0.077 Uiso 0.432(18) 1 calc R U P F 2
C33B C -0.0128(14) 0.3002(18) 0.3772(8) 0.066(3) Uani 0.432(18) 1 d D U P F 2
H33C H 0.0101 0.3725 0.3946 0.080 Uiso 0.432(18) 1 calc R U P F 2
H33D H -0.0898 0.2832 0.3569 0.080 Uiso 0.432(18) 1 calc R U P F 2
C34B C 0.0021(19) 0.2324(14) 0.4259(10) 0.064(3) Uani 0.432(18) 1 d D U P F 2
H34C H -0.0359 0.2473 0.4552 0.077 Uiso 0.432(18) 1 calc R U P F 2
H34D H -0.0296 0.1599 0.4093 0.077 Uiso 0.432(18) 1 calc R U P F 2
C35B C 0.121(2) 0.2504(19) 0.4553(7) 0.067(3) Uani 0.432(18) 1 d D U P F 2
H35C H 0.1285 0.2027 0.4848 0.080 Uiso 0.432(18) 1 calc R U P F 2
H35D H 0.1504 0.3208 0.4757 0.080 Uiso 0.432(18) 1 calc R U P F 2
C36B C 0.1858(17) 0.2349(18) 0.4107(7) 0.063(3) Uani 0.432(18) 1 d D U P F 2
H36C H 0.2631 0.2547 0.4307 0.075 Uiso 0.432(18) 1 calc R U P F 2
H36D H 0.1647 0.1618 0.3952 0.075 Uiso 0.432(18) 1 calc R U P F 2
Mn2 Mn 0.77766(8) 0.45993(6) 0.28578(4) 0.0420(3) Uani 1 1 d D . . . .
O2 O 0.8276(4) 0.4472(3) 0.22256(17) 0.0460(10) Uani 1 1 d . . . . .
N8 N 0.7189(4) 0.4739(4) 0.3620(2) 0.0450(13) Uani 1 1 d D . . . .
N11 N 0.7048(4) 0.3081(3) 0.2897(2) 0.0415(12) Uani 1 1 d . . . . .
N12 N 0.8060(4) 0.2480(4) 0.1972(2) 0.0459(13) Uani 1 1 d D . . . .
H12 H 0.8198 0.3137 0.2079 0.055 Uiso 1 1 calc R U . G 1
N13 N 0.9227(4) 0.5232(4) 0.3493(2) 0.0438(13) Uani 1 1 d . . . . .
N14 N 1.0315(5) 0.5621(4) 0.2507(2) 0.0543(14) Uani 1 1 d D . . . .
H14 H 0.9648 0.5237 0.2423 0.065 Uiso 1 1 calc R U . H 1
N9 N 0.7050(12) 0.5737(10) 0.2660(4) 0.042(2) Uani 0.616(17) 1 d D U P I 1
N10 N 0.7315(12) 0.5441(12) 0.1406(4) 0.047(2) Uani 0.616(17) 1 d D U P I 1
H10E H 0.7521 0.5004 0.1631 0.056 Uiso 0.616(17) 1 calc R U P I 1
C37 C 0.7066(12) 0.5803(7) 0.3701(5) 0.047(3) Uani 0.616(17) 1 d D U P I 1
H37A H 0.6535 0.5816 0.3931 0.056 Uiso 0.616(17) 1 calc R U P I 1
H37B H 0.7761 0.6287 0.3910 0.056 Uiso 0.616(17) 1 calc R U P I 1
C38 C 0.6692(11) 0.6096(9) 0.3104(5) 0.046(2) Uani 0.616(17) 1 d D U P I 1
C39 C 0.5856(11) 0.6575(10) 0.2870(5) 0.057(2) Uani 0.616(17) 1 d D U P I 1
H39A H 0.5299 0.6679 0.3035 0.069 Uiso 0.616(17) 1 calc R U P I 1
C40 C 0.6086(11) 0.6853(9) 0.2327(6) 0.053(2) Uani 0.616(17) 1 d D U P I 1
H40A H 0.5880 0.7367 0.2115 0.064 Uiso 0.616(17) 1 calc R U P I 1
C41 C 0.6684(11) 0.6204(10) 0.2172(5) 0.046(2) Uani 0.616(17) 1 d D U P I 1
C42 C 0.6865(14) 0.6072(12) 0.1606(5) 0.046(2) Uani 0.616(17) 1 d D U P I 1
H42A H 0.6622 0.6504 0.1340 0.056 Uiso 0.616(17) 1 calc R U P I 1
C43 C 0.7497(12) 0.5430(10) 0.0813(4) 0.053(2) Uani 0.616(17) 1 d D U P I 1
H43A H 0.8022 0.5026 0.0803 0.064 Uiso 0.616(17) 1 calc R U P I 1
C44 C 0.8005(14) 0.6499(11) 0.0663(5) 0.058(2) Uani 0.616(17) 1 d D U P I 1
H44A H 0.8704 0.6806 0.0947 0.070 Uiso 0.616(17) 1 calc R U P I 1
H44B H 0.7533 0.6941 0.0696 0.070 Uiso 0.616(17) 1 calc R U P I 1
C45 C 0.8175(13) 0.6446(11) 0.0035(6) 0.065(3) Uani 0.616(17) 1 d D U P I 1
H45A H 0.8449 0.7144 -0.0060 0.078 Uiso 0.616(17) 1 calc R U P I 1
H45B H 0.8713 0.6073 0.0014 0.078 Uiso 0.616(17) 1 calc R U P I 1
C46 C 0.7108(14) 0.5899(13) -0.0408(5) 0.068(3) Uani 0.616(17) 1 d D U P I 1
H46A H 0.6596 0.6311 -0.0411 0.081 Uiso 0.616(17) 1 calc R U P I 1
H46B H 0.7236 0.5848 -0.0803 0.081 Uiso 0.616(17) 1 calc R U P I 1
C47 C 0.6626(13) 0.4869(12) -0.0276(5) 0.071(3) Uani 0.616(17) 1 d D U P I 1
H47A H 0.7094 0.4430 -0.0324 0.085 Uiso 0.616(17) 1 calc R U P I 1
H47B H 0.5923 0.4572 -0.0557 0.085 Uiso 0.616(17) 1 calc R U P I 1
C48 C 0.6470(13) 0.4875(11) 0.0350(5) 0.065(3) Uani 0.616(17) 1 d D U P I 1
H48A H 0.5903 0.5209 0.0377 0.078 Uiso 0.616(17) 1 calc R U P I 1
H48B H 0.6223 0.4162 0.0432 0.078 Uiso 0.616(17) 1 calc R U P I 1
N9B N 0.688(2) 0.5601(17) 0.2589(7) 0.045(3) Uani 0.384(17) 1 d D U P I 2
N10B N 0.7440(19) 0.5512(19) 0.1427(6) 0.047(3) Uani 0.384(17) 1 d D U P I 2
H10F H 0.7872 0.5319 0.1708 0.056 Uiso 0.384(17) 1 calc R U P I 2
C37B C 0.6737(18) 0.5639(11) 0.3608(7) 0.050(3) Uani 0.384(17) 1 d D U P I 2
H37C H 0.7283 0.6234 0.3854 0.060 Uiso 0.384(17) 1 calc R U P I 2
H37D H 0.6106 0.5484 0.3775 0.060 Uiso 0.384(17) 1 calc R U P I 2
C38B C 0.6409(17) 0.5908(14) 0.3000(7) 0.049(3) Uani 0.384(17) 1 d D U P I 2
C39B C 0.6071(17) 0.6808(13) 0.2841(7) 0.055(3) Uani 0.384(17) 1 d D U P I 2
H39B H 0.6067 0.7387 0.3080 0.066 Uiso 0.384(17) 1 calc R U P I 2
C40B C 0.5742(16) 0.6563(14) 0.2209(7) 0.054(3) Uani 0.384(17) 1 d D U P I 2
H40B H 0.5176 0.6721 0.1942 0.065 Uiso 0.384(17) 1 calc R U P I 2
C41B C 0.6470(18) 0.6031(16) 0.2088(7) 0.049(3) Uani 0.384(17) 1 d D U P I 2
C42B C 0.672(2) 0.593(2) 0.1538(7) 0.048(3) Uani 0.384(17) 1 d D U P I 2
H42B H 0.6334 0.6197 0.1226 0.058 Uiso 0.384(17) 1 calc R U P I 2
C43B C 0.7513(17) 0.5363(16) 0.0812(6) 0.054(2) Uani 0.384(17) 1 d D U P I 2
H43B H 0.8101 0.5036 0.0805 0.065 Uiso 0.384(17) 1 calc R U P I 2
C44B C 0.779(2) 0.6391(16) 0.0564(8) 0.058(3) Uani 0.384(17) 1 d D U P I 2
H44C H 0.8502 0.6818 0.0792 0.069 Uiso 0.384(17) 1 calc R U P I 2
H44D H 0.7253 0.6759 0.0601 0.069 Uiso 0.384(17) 1 calc R U P I 2
C45B C 0.780(2) 0.6222(18) -0.0089(9) 0.065(3) Uani 0.384(17) 1 d D U P I 2
H45C H 0.7917 0.6884 -0.0249 0.078 Uiso 0.384(17) 1 calc R U P I 2
H45D H 0.8400 0.5936 -0.0122 0.078 Uiso 0.384(17) 1 calc R U P I 2
C46B C 0.673(2) 0.549(2) -0.0441(7) 0.070(3) Uani 0.384(17) 1 d D U P I 2
H46C H 0.6152 0.5817 -0.0445 0.084 Uiso 0.384(17) 1 calc R U P I 2
H46D H 0.6773 0.5358 -0.0849 0.084 Uiso 0.384(17) 1 calc R U P I 2
C47B C 0.645(2) 0.4503(18) -0.0208(8) 0.071(3) Uani 0.384(17) 1 d D U P I 2
H47C H 0.6975 0.4124 -0.0258 0.085 Uiso 0.384(17) 1 calc R U P I 2
H47D H 0.5734 0.4092 -0.0435 0.085 Uiso 0.384(17) 1 calc R U P I 2
C48B C 0.646(2) 0.4638(17) 0.0442(8) 0.066(3) Uani 0.384(17) 1 d D U P I 2
H48C H 0.5854 0.4909 0.0484 0.079 Uiso 0.384(17) 1 calc R U P I 2
H48D H 0.6346 0.3964 0.0588 0.079 Uiso 0.384(17) 1 calc R U P I 2
C49 C 0.6202(6) 0.3878(5) 0.3538(3) 0.0545(18) Uani 1 1 d . . . . .
H49A H 0.5589 0.4034 0.3274 0.065 Uiso 1 1 calc R U . . .
H49B H 0.6027 0.3765 0.3917 0.065 Uiso 1 1 calc R U . . .
C50 C 0.6409(5) 0.2939(5) 0.3279(3) 0.0472(15) Uani 1 1 d . . . . .
C51 C 0.6035(6) 0.1915(5) 0.3348(3) 0.0573(18) Uani 1 1 d . . . . .
H51A H 0.5587 0.1638 0.3593 0.069 Uiso 1 1 calc R U . . .
C52 C 0.6448(6) 0.1384(5) 0.2986(3) 0.0593(19) Uani 1 1 d . . . . .
H52A H 0.6335 0.0666 0.2937 0.071 Uiso 1 1 calc R U . . .
C53 C 0.7069(5) 0.2099(4) 0.2702(3) 0.0433(14) Uani 1 1 d . . . . .
C54 C 0.7542(5) 0.1855(4) 0.2259(3) 0.0441(15) Uani 1 1 d . . . . .
H54A H 0.7471 0.1152 0.2163 0.053 Uiso 1 1 calc R U . . .
C55 C 0.8437(11) 0.2155(10) 0.1469(4) 0.0514(19) Uani 0.69(3) 1 d D U P J 1
H55A H 0.8345 0.1404 0.1452 0.062 Uiso 0.69(3) 1 calc R U P J 1
C56 C 0.7706(11) 0.2352(11) 0.0915(5) 0.059(2) Uani 0.69(3) 1 d D U P J 1
H56A H 0.7705 0.3076 0.0948 0.071 Uiso 0.69(3) 1 calc R U P J 1
H56B H 0.6962 0.1927 0.0873 0.071 Uiso 0.69(3) 1 calc R U P J 1
C57 C 0.8087(14) 0.2099(12) 0.0368(5) 0.065(2) Uani 0.69(3) 1 d D U P J 1
H57A H 0.7977 0.1353 0.0300 0.078 Uiso 0.69(3) 1 calc R U P J 1
H57B H 0.7649 0.2302 0.0024 0.078 Uiso 0.69(3) 1 calc R U P J 1
C58 C 0.9264(17) 0.2644(9) 0.0436(6) 0.065(3) Uani 0.69(3) 1 d D U P J 1
H58A H 0.9356 0.3388 0.0454 0.078 Uiso 0.69(3) 1 calc R U P J 1
H58B H 0.9486 0.2428 0.0089 0.078 Uiso 0.69(3) 1 calc R U P J 1
C59 C 0.9992(11) 0.2424(12) 0.0984(6) 0.067(3) Uani 0.69(3) 1 d D U P J 1
H59A H 1.0740 0.2834 0.1024 0.080 Uiso 0.69(3) 1 calc R U P J 1
H59B H 0.9973 0.1694 0.0946 0.080 Uiso 0.69(3) 1 calc R U P J 1
C60 C 0.9623(11) 0.2685(11) 0.1535(5) 0.061(2) Uani 0.69(3) 1 d D U P J 1
H60A H 1.0057 0.2473 0.1877 0.073 Uiso 0.69(3) 1 calc R U P J 1
H60B H 0.9747 0.3432 0.1605 0.073 Uiso 0.69(3) 1 calc R U P J 1
C55B C 0.845(2) 0.214(2) 0.1476(8) 0.056(3) Uani 0.31(3) 1 d D U P J 2
H55B H 0.8167 0.1380 0.1393 0.067 Uiso 0.31(3) 1 calc R U P J 2
C56B C 0.801(2) 0.260(2) 0.0932(11) 0.060(3) Uani 0.31(3) 1 d D U P J 2
H56C H 0.8175 0.3349 0.1028 0.072 Uiso 0.31(3) 1 calc R U P J 2
H56D H 0.7221 0.2319 0.0806 0.072 Uiso 0.31(3) 1 calc R U P J 2
C57B C 0.851(3) 0.237(3) 0.0429(9) 0.064(3) Uani 0.31(3) 1 d D U P J 2
H57C H 0.8268 0.1626 0.0300 0.077 Uiso 0.31(3) 1 calc R U P J 2
H57D H 0.8259 0.2720 0.0095 0.077 Uiso 0.31(3) 1 calc R U P J 2
C58B C 0.973(3) 0.271(2) 0.0618(15) 0.065(3) Uani 0.31(3) 1 d D U P J 2
H58C H 0.9974 0.3466 0.0716 0.078 Uiso 0.31(3) 1 calc R U P J 2
H58D H 1.0023 0.2535 0.0291 0.078 Uiso 0.31(3) 1 calc R U P J 2
C59B C 1.0165(19) 0.222(2) 0.1150(13) 0.066(4) Uani 0.31(3) 1 d D U P J 2
H59C H 1.0955 0.2494 0.1277 0.079 Uiso 0.31(3) 1 calc R U P J 2
H59D H 0.9995 0.1473 0.1039 0.079 Uiso 0.31(3) 1 calc R U P J 2
C60B C 0.967(2) 0.242(3) 0.1659(9) 0.061(3) Uani 0.31(3) 1 d D U P J 2
H60C H 0.9893 0.2022 0.1975 0.073 Uiso 0.31(3) 1 calc R U P J 2
H60D H 0.9950 0.3152 0.1815 0.073 Uiso 0.31(3) 1 calc R U P J 2
C61 C 0.8043(6) 0.4677(5) 0.4130(3) 0.0509(17) Uani 1 1 d . . . . .
H61A H 0.8023 0.3955 0.4166 0.061 Uiso 1 1 calc R U . . .
H61B H 0.7924 0.4974 0.4492 0.061 Uiso 1 1 calc R U . . .
C62 C 0.9113(6) 0.5252(4) 0.4050(3) 0.0484(16) Uani 1 1 d . . . . .
C63 C 1.0082(6) 0.5775(5) 0.4447(3) 0.0539(18) Uani 1 1 d . . . . .
H63A H 1.0199 0.5894 0.4858 0.065 Uiso 1 1 calc R U . . .
C64 C 1.0844(7) 0.6089(5) 0.4128(3) 0.0573(18) Uani 1 1 d . . . . .
H64A H 1.1577 0.6456 0.4277 0.069 Uiso 1 1 calc R U . . .
C65 C 1.0298(6) 0.5748(5) 0.3533(3) 0.0466(15) Uani 1 1 d . . . . .
C66 C 1.0773(6) 0.5936(5) 0.3056(3) 0.0535(17) Uani 1 1 d . . . . .
H66A H 1.1501 0.6332 0.3147 0.064 Uiso 1 1 calc R U . . .
C67 C 1.0807(9) 0.5846(8) 0.2005(5) 0.064(2) Uani 0.763(8) 1 d D U P K 1
H67A H 1.0330 0.5382 0.1651 0.077 Uiso 0.763(8) 1 calc R U P K 1
C68 C 1.1866(10) 0.5698(10) 0.2095(5) 0.080(2) Uani 0.763(8) 1 d D U P K 1
H68A H 1.1820 0.4979 0.2158 0.096 Uiso 0.763(8) 1 calc R U P K 1
H68B H 1.2341 0.6136 0.2452 0.096 Uiso 0.763(8) 1 calc R U P K 1
C69 C 1.2368(11) 0.5952(10) 0.1572(5) 0.087(3) Uani 0.763(8) 1 d D U P K 1
H69A H 1.3126 0.5939 0.1681 0.104 Uiso 0.763(8) 1 calc R U P K 1
H69B H 1.1985 0.5418 0.1239 0.104 Uiso 0.763(8) 1 calc R U P K 1
C70 C 1.2324(9) 0.6939(9) 0.1392(5) 0.083(2) Uani 0.763(8) 1 d D U P K 1
H70A H 1.2925 0.7464 0.1659 0.100 Uiso 0.763(8) 1 calc R U P K 1
H70B H 1.2459 0.6957 0.0999 0.100 Uiso 0.763(8) 1 calc R U P K 1
C71 C 1.1408(10) 0.7225(9) 0.1372(5) 0.083(2) Uani 0.763(8) 1 d D U P K 1
H71A H 1.0878 0.6895 0.1003 0.099 Uiso 0.763(8) 1 calc R U P K 1
H71B H 1.1576 0.7971 0.1362 0.099 Uiso 0.763(8) 1 calc R U P K 1
C72 C 1.0880(10) 0.6961(8) 0.1886(5) 0.070(2) Uani 0.763(8) 1 d D U P K 1
H72A H 1.1309 0.7430 0.2241 0.085 Uiso 0.763(8) 1 calc R U P K 1
H72B H 1.0151 0.7056 0.1791 0.085 Uiso 0.763(8) 1 calc R U P K 1
C67B C 1.1031(19) 0.606(2) 0.2126(9) 0.075(3) Uani 0.237(8) 1 d D U P K 2
H67B H 1.1637 0.6651 0.2340 0.090 Uiso 0.237(8) 1 calc R U P K 2
C68B C 1.141(3) 0.526(2) 0.1903(13) 0.079(3) Uani 0.237(8) 1 d D U P K 2
H68C H 1.0803 0.4643 0.1753 0.095 Uiso 0.237(8) 1 calc R U P K 2
H68D H 1.1931 0.5084 0.2223 0.095 Uiso 0.237(8) 1 calc R U P K 2
C69B C 1.196(3) 0.559(3) 0.1407(13) 0.083(3) Uani 0.237(8) 1 d D U P K 2
H69C H 1.2688 0.6053 0.1582 0.099 Uiso 0.237(8) 1 calc R U P K 2
H69D H 1.2051 0.4978 0.1202 0.099 Uiso 0.237(8) 1 calc R U P K 2
C70B C 1.139(3) 0.610(3) 0.0982(11) 0.090(3) Uani 0.237(8) 1 d D U P K 2
H70C H 1.1920 0.6529 0.0804 0.108 Uiso 0.237(8) 1 calc R U P K 2
H70D H 1.0900 0.5565 0.0671 0.108 Uiso 0.237(8) 1 calc R U P K 2
C71B C 1.080(3) 0.669(3) 0.1130(12) 0.081(3) Uani 0.237(8) 1 d D U P K 2
H71C H 1.0225 0.6692 0.0781 0.098 Uiso 0.237(8) 1 calc R U P K 2
H71D H 1.1263 0.7400 0.1241 0.098 Uiso 0.237(8) 1 calc R U P K 2
C72B C 1.026(2) 0.638(3) 0.1635(12) 0.075(3) Uani 0.237(8) 1 d D U P K 2
H72C H 1.0048 0.6959 0.1792 0.090 Uiso 0.237(8) 1 calc R U P K 2
H72D H 0.9605 0.5805 0.1484 0.090 Uiso 0.237(8) 1 calc R U P K 2
S1 S 0.6661(2) 0.9060(2) 0.09042(10) 0.0440(7) Uani 0.802(6) 1 d D U P L 1
O3 O 0.6420(8) 0.9906(5) 0.1171(4) 0.082(3) Uani 0.802(6) 1 d D U P L 1
O4 O 0.7371(6) 0.9348(6) 0.0522(3) 0.090(2) Uani 0.802(6) 1 d D U P L 1
O5 O 0.6877(7) 0.8328(5) 0.1281(3) 0.089(2) Uani 0.802(6) 1 d D U P L 1
C100 C 0.5413(9) 0.8348(9) 0.0409(5) 0.077(2) Uani 0.802(6) 1 d D U P L 1
F1 F 0.5084(8) 0.8872(8) -0.0017(4) 0.138(3) Uani 0.802(6) 1 d D U P L 1
F2 F 0.5517(7) 0.7533(6) 0.0113(4) 0.123(3) Uani 0.802(6) 1 d D U P L 1
F3 F 0.4661(6) 0.8035(6) 0.0701(4) 0.126(3) Uani 0.802(6) 1 d D U P L 1
S1B S 0.6352(13) 0.8831(12) 0.0962(6) 0.079(3) Uani 0.198(6) 1 d D U P L 2
O3B O 0.633(3) 0.9702(19) 0.1314(12) 0.075(7) Uani 0.198(6) 1 d D U P L 2
O4B O 0.7373(15) 0.897(2) 0.0804(13) 0.089(6) Uani 0.198(6) 1 d D U P L 2
O5B O 0.589(2) 0.7887(16) 0.1135(11) 0.096(5) Uani 0.198(6) 1 d D U P L 2
C200 C 0.5458(16) 0.8776(18) 0.0262(8) 0.084(3) Uani 0.198(6) 1 d D U P L 2
F1B F 0.584(2) 0.9527(18) -0.0030(9) 0.100(6) Uani 0.198(6) 1 d D U P L 2
F2B F 0.534(2) 0.7948(19) -0.0101(10) 0.105(6) Uani 0.198(6) 1 d D U P L 2
F3B F 0.4487(15) 0.875(2) 0.0332(11) 0.098(5) Uani 0.198(6) 1 d D U P L 2
S2 S 0.4089(5) 0.6264(5) 0.3986(2) 0.0607(14) Uani 0.564(8) 1 d D U P M 1
O6 O 0.4640(13) 0.7302(8) 0.3933(5) 0.089(3) Uani 0.564(8) 1 d D U P M 1
O7 O 0.2999(8) 0.5925(9) 0.3709(4) 0.087(3) Uani 0.564(8) 1 d D U P M 1
O8 O 0.4626(10) 0.5486(7) 0.3885(5) 0.074(3) Uani 0.564(8) 1 d D U P M 1
C101 C 0.4158(11) 0.6246(9) 0.4752(5) 0.076(3) Uani 0.564(8) 1 d D U P M 1
F4 F 0.3626(10) 0.6904(8) 0.4942(4) 0.086(3) Uani 0.564(8) 1 d D U P M 1
F5 F 0.5138(8) 0.6540(9) 0.5093(4) 0.095(3) Uani 0.564(8) 1 d D U P M 1
F6 F 0.3693(10) 0.5323(7) 0.4879(5) 0.090(3) Uani 0.564(8) 1 d D U P M 1
S2B S 0.4224(7) 0.6547(7) 0.4001(3) 0.0648(19) Uani 0.436(8) 1 d D U P M 2
O6B O 0.5291(11) 0.7208(10) 0.4055(6) 0.080(4) Uani 0.436(8) 1 d D U P M 2
O7B O 0.3375(11) 0.6969(11) 0.3841(5) 0.086(4) Uani 0.436(8) 1 d D U P M 2
O8B O 0.4018(15) 0.5524(10) 0.3701(6) 0.095(4) Uani 0.436(8) 1 d D U P M 2
C201 C 0.4230(12) 0.6297(10) 0.4740(5) 0.077(3) Uani 0.436(8) 1 d D U P M 2
F4B F 0.4308(14) 0.7214(9) 0.5061(5) 0.093(4) Uani 0.436(8) 1 d D U P M 2
F5B F 0.5076(12) 0.6042(13) 0.5021(7) 0.110(4) Uani 0.436(8) 1 d D U P M 2
F6B F 0.3343(10) 0.5598(11) 0.4775(6) 0.094(4) Uani 0.436(8) 1 d D U P M 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 1.789(4) . ?
Mn1 N3 2.056(5) . ?
Mn1 N2 2.065(6) . ?
Mn1 N4 2.067(5) . ?
Mn1 N1 2.114(5) . ?
N1 C1 1.482(8) . ?
N1 C25 1.485(9) . ?
N1 C13 1.491(7) . ?
N2 C5 1.367(9) . ?
N2 C2 1.377(8) . ?
N4 C14 1.362(7) . ?
N4 C17 1.387(7) . ?
N7 C18 1.289(9) . ?
N7 C19 1.466(9) . ?
N7 C19B 1.468(10) . ?
N7 H7 0.8700 . ?
N3 C26 1.350(8) . ?
N3 C29 1.401(8) . ?
N6 C30 1.275(9) . ?
N6 C31 1.473(9) . ?
N6 C31B 1.476(10) . ?
N6 H6 0.8700 . ?
C1 C2 1.473(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.363(9) . ?
C3 C4 1.379(11) . ?
C3 H3A 0.9400 . ?
C4 C5 1.411(10) . ?
C4 H4A 0.9400 . ?
C5 C6 1.386(10) . ?
C6 N5B 1.268(11) . ?
C6 N5 1.269(11) . ?
C6 H6A 0.9400 . ?
N5 C7 1.477(10) . ?
N5 H5 0.8700 . ?
C7 C12 1.450(12) . ?
C7 C8 1.465(12) . ?
C7 H7A 0.9900 . ?
C8 C9 1.512(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.450(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.517(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.494(13) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
N5B C7B 1.481(11) . ?
N5B H5B 0.8700 . ?
C7B C12B 1.451(12) . ?
C7B C8B 1.457(12) . ?
C7B H7B 0.9900 . ?
C8B C9B 1.502(12) . ?
C8B H8C 0.9800 . ?
C8B H8D 0.9800 . ?
C9B C10B 1.454(13) . ?
C9B H9C 0.9800 . ?
C9B H9D 0.9800 . ?
C10B C11B 1.511(17) . ?
C10B H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C11B C12B 1.489(13) . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13 C14 1.493(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.382(9) . ?
C15 C16 1.375(10) . ?
C15 H15A 0.9400 . ?
C16 C17 1.389(9) . ?
C16 H16A 0.9400 . ?
C17 C18 1.418(9) . ?
C18 H18A 0.9400 . ?
C19 C24 1.508(12) . ?
C19 C20 1.509(12) . ?
C19 H19A 0.9900 . ?
C20 C21 1.516(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.484(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.553(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.534(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C19B C24B 1.506(11) . ?
C19B C20B 1.509(13) . ?
C19B H19B 0.9900 . ?
C20B C21B 1.512(13) . ?
C20B H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C21B C22B 1.468(16) . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22B C23B 1.545(17) . ?
C22B H22C 0.9800 . ?
C22B H22D 0.9800 . ?
C23B C24B 1.526(12) . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24B H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C25 C26 1.495(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.386(9) . ?
C27 C28 1.362(11) . ?
C27 H27A 0.9400 . ?
C28 C29 1.404(10) . ?
C28 H28A 0.9400 . ?
C29 C30 1.393(10) . ?
C30 H30A 0.9400 . ?
C31 C32 1.470(12) . ?
C31 C36 1.506(12) . ?
C31 H31A 0.9900 . ?
C32 C33 1.538(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.515(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.514(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.525(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C31B C32B 1.474(13) . ?
C31B C36B 1.513(14) . ?
C31B H31B 0.9900 . ?
C32B C33B 1.540(13) . ?
C32B H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C33B C34B 1.516(16) . ?
C33B H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C34B C35B 1.512(17) . ?
C34B H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C35B C36B 1.533(14) . ?
C35B H35C 0.9800 . ?
C35B H35D 0.9800 . ?
C36B H36C 0.9800 . ?
C36B H36D 0.9800 . ?
Mn2 O2 1.772(4) . ?
Mn2 N9 2.039(6) . ?
Mn2 N11 2.049(5) . ?
Mn2 N9B 2.057(8) . ?
Mn2 N13 2.083(6) . ?
Mn2 N8 2.123(4) . ?
N8 C61 1.472(9) . ?
N8 C49 1.473(8) . ?
N8 C37B 1.487(10) . ?
N8 C37 1.496(8) . ?
N11 C50 1.353(7) . ?
N11 C53 1.391(7) . ?
N12 C54 1.270(8) . ?
N12 C55 1.469(8) . ?
N12 C55B 1.470(10) . ?
N12 H12 0.8700 . ?
N13 C62 1.351(7) . ?
N13 C65 1.384(8) . ?
N14 C66 1.289(9) . ?
N14 C67 1.480(8) . ?
N14 C67B 1.480(12) . ?
N14 H14 0.8700 . ?
N9 C38 1.352(8) . ?
N9 C41 1.391(9) . ?
N10 C42 1.282(10) . ?
N10 C43 1.468(9) . ?
N10 H10E 0.8700 . ?
C37 C38 1.490(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.440(11) . ?
C39 C40 1.426(12) . ?
C39 H39A 0.9400 . ?
C40 C41 1.406(10) . ?
C40 H40A 0.9400 . ?
C41 C42 1.412(10) . ?
C42 H42A 0.9400 . ?
C43 C48 1.517(12) . ?
C43 C44 1.526(10) . ?
C43 H43A 0.9900 . ?
C44 C45 1.541(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 C46 1.525(16) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.459(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.530(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
N9B C38B 1.358(10) . ?
N9B C41B 1.403(10) . ?
N10B C42B 1.289(11) . ?
N10B C43B 1.474(10) . ?
N10B H10F 0.8700 . ?
C37B C38B 1.490(12) . ?
C37B H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C38B C39B 1.443(13) . ?
C39B C40B 1.442(13) . ?
C39B H39B 0.9400 . ?
C40B C41B 1.408(11) . ?
C40B H40B 0.9400 . ?
C41B C42B 1.412(11) . ?
C42B H42B 0.9400 . ?
C43B C48B 1.520(13) . ?
C43B C44B 1.529(12) . ?
C43B H43B 0.9900 . ?
C44B C45B 1.543(12) . ?
C44B H44C 0.9800 . ?
C44B H44D 0.9800 . ?
C45B C46B 1.523(17) . ?
C45B H45C 0.9800 . ?
C45B H45D 0.9800 . ?
C46B C47B 1.459(16) . ?
C46B H46C 0.9800 . ?
C46B H46D 0.9800 . ?
C47B C48B 1.527(14) . ?
C47B H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C48B H48C 0.9800 . ?
C48B H48D 0.9800 . ?
C49 C50 1.492(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.379(9) . ?
C51 C52 1.371(10) . ?
C51 H51A 0.9400 . ?
C52 C53 1.402(9) . ?
C52 H52A 0.9400 . ?
C53 C54 1.394(9) . ?
C54 H54A 0.9400 . ?
C55 C60 1.511(12) . ?
C55 C56 1.518(11) . ?
C55 H55A 0.9900 . ?
C56 C57 1.533(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C57 C58 1.505(15) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C58 C59 1.518(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C59 C60 1.535(11) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C55B C60B 1.509(13) . ?
C55B C56B 1.518(13) . ?
C55B H55B 0.9900 . ?
C56B C57B 1.531(13) . ?
C56B H56C 0.9800 . ?
C56B H56D 0.9800 . ?
C57B C58B 1.506(17) . ?
C57B H57C 0.9800 . ?
C57B H57D 0.9800 . ?
C58B C59B 1.521(17) . ?
C58B H58C 0.9800 . ?
C58B H58D 0.9800 . ?
C59B C60B 1.531(13) . ?
C59B H59C 0.9800 . ?
C59B H59D 0.9800 . ?
C60B H60C 0.9800 . ?
C60B H60D 0.9800 . ?
C61 C62 1.484(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C62 C63 1.388(10) . ?
C63 C64 1.382(9) . ?
C63 H63A 0.9400 . ?
C64 C65 1.410(9) . ?
C64 H64A 0.9400 . ?
C65 C66 1.407(8) . ?
C66 H66A 0.9400 . ?
C67 C68 1.433(13) . ?
C67 C72 1.533(12) . ?
C67 H67A 0.9900 . ?
C68 C69 1.537(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C69 C70 1.437(14) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C70 C71 1.352(10) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C71 C72 1.540(12) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C67B C68B 1.424(15) . ?
C67B C72B 1.520(15) . ?
C67B H67B 0.9900 . ?
C68B C69B 1.536(14) . ?
C68B H68C 0.9800 . ?
C68B H68D 0.9800 . ?
C69B C70B 1.435(16) . ?
C69B H69C 0.9800 . ?
C69B H69D 0.9800 . ?
C70B C71B 1.335(14) . ?
C70B H70C 0.9800 . ?
C70B H70D 0.9800 . ?
C71B C72B 1.538(15) . ?
C71B H71C 0.9800 . ?
C71B H71D 0.9800 . ?
C72B H72C 0.9800 . ?
C72B H72D 0.9800 . ?
S1 O5 1.407(6) . ?
S1 O3 1.415(6) . ?
S1 O4 1.437(6) . ?
S1 C100 1.784(11) . ?
C100 F1 1.318(14) . ?
C100 F2 1.323(11) . ?
C100 F3 1.328(12) . ?
S1B O5B 1.394(11) . ?
S1B O3B 1.414(10) . ?
S1B O4B 1.445(11) . ?
S1B C200 1.780(14) . ?
C200 F1B 1.316(17) . ?
C200 F3B 1.319(15) . ?
C200 F2B 1.321(14) . ?
S2 O7 1.380(10) . ?
S2 O6 1.432(10) . ?
S2 O8 1.451(9) . ?
S2 C101 1.782(10) . ?
C101 F5 1.304(12) . ?
C101 F6 1.326(12) . ?
C101 F4 1.380(11) . ?
S2B O7B 1.373(10) . ?
S2B O6B 1.434(11) . ?
S2B O8B 1.449(10) . ?
S2B C201 1.787(10) . ?
C201 F5B 1.301(13) . ?
C201 F6B 1.323(12) . ?
C201 F4B 1.384(12) . ?

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 N3 99.96(19) . . ?
O1 Mn1 N2 99.0(2) . . ?
N3 Mn1 N2 117.4(2) . . ?
O1 Mn1 N4 100.39(18) . . ?
N3 Mn1 N4 122.7(2) . . ?
N2 Mn1 N4 111.3(2) . . ?
O1 Mn1 N1 178.94(19) . . ?
N3 Mn1 N1 79.82(19) . . ?
N2 Mn1 N1 80.2(2) . . ?
N4 Mn1 N1 80.58(18) . . ?
C1 N1 C25 111.0(5) . . ?
C1 N1 C13 110.4(5) . . ?
C25 N1 C13 110.9(5) . . ?
C1 N1 Mn1 107.0(4) . . ?
C25 N1 Mn1 107.9(3) . . ?
C13 N1 Mn1 109.6(3) . . ?
C5 N2 C2 105.1(5) . . ?
C5 N2 Mn1 141.5(4) . . ?
C2 N2 Mn1 112.5(4) . . ?
C14 N4 C17 105.5(5) . . ?
C14 N4 Mn1 113.6(4) . . ?
C17 N4 Mn1 140.7(4) . . ?
C18 N7 C19 123.2(10) . . ?
C18 N7 C19B 124.6(10) . . ?
C18 N7 H7 118.4 . . ?
C19 N7 H7 118.4 . . ?
C26 N3 C29 105.6(5) . . ?
C26 N3 Mn1 113.9(4) . . ?
C29 N3 Mn1 140.0(4) . . ?
C30 N6 C31 119.4(8) . . ?
C30 N6 C31B 124.9(10) . . ?
C30 N6 H6 120.3 . . ?
C31 N6 H6 120.3 . . ?
C2 C1 N1 108.0(5) . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C3 C2 N2 110.9(7) . . ?
C3 C2 C1 132.2(6) . . ?
N2 C2 C1 116.9(5) . . ?
C2 C3 C4 108.1(7) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
C3 C4 C5 105.4(7) . . ?
C3 C4 H4A 127.3 . . ?
C5 C4 H4A 127.3 . . ?
N2 C5 C6 126.9(7) . . ?
N2 C5 C4 110.5(6) . . ?
C6 C5 C4 122.6(8) . . ?
N5B C6 C5 126.9(11) . . ?
N5 C6 C5 128.1(10) . . ?
N5 C6 H6A 116.0 . . ?
C5 C6 H6A 116.0 . . ?
C6 N5 C7 127.9(13) . . ?
C6 N5 H5 116.1 . . ?
C7 N5 H5 116.1 . . ?
C12 C7 C8 113.8(10) . . ?
C12 C7 N5 113.6(9) . . ?
C8 C7 N5 112.1(9) . . ?
C12 C7 H7A 105.5 . . ?
C8 C7 H7A 105.5 . . ?
N5 C7 H7A 105.5 . . ?
C7 C8 C9 113.3(9) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 111.8(9) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 114.0(10) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C10 111.3(10) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 115.7(9) . . ?
C7 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C7 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C6 N5B C7B 113.5(15) . . ?
C6 N5B H5B 123.2 . . ?
C7B N5B H5B 123.2 . . ?
C12B C7B C8B 116.7(11) . . ?
C12B C7B N5B 112.5(11) . . ?
C8B C7B N5B 111.4(11) . . ?
C12B C7B H7B 105.0 . . ?
C8B C7B H7B 105.0 . . ?
N5B C7B H7B 105.0 . . ?
C7B C8B C9B 116.4(11) . . ?
C7B C8B H8C 108.2 . . ?
C9B C8B H8C 108.2 . . ?
C7B C8B H8D 108.2 . . ?
C9B C8B H8D 108.2 . . ?
H8C C8B H8D 107.3 . . ?
C10B C9B C8B 113.5(11) . . ?
C10B C9B H9C 108.9 . . ?
C8B C9B H9C 108.9 . . ?
C10B C9B H9D 108.9 . . ?
C8B C9B H9D 108.9 . . ?
H9C C9B H9D 107.7 . . ?
C9B C10B C11B 113.3(12) . . ?
C9B C10B H10C 108.9 . . ?
C11B C10B H10C 108.9 . . ?
C9B C10B H10D 108.9 . . ?
C11B C10B H10D 108.9 . . ?
H10C C10B H10D 107.7 . . ?
C12B C11B C10B 113.4(12) . . ?
C12B C11B H11C 108.9 . . ?
C10B C11B H11C 108.9 . . ?
C12B C11B H11D 108.9 . . ?
C10B C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C7B C12B C11B 116.0(11) . . ?
C7B C12B H12C 108.3 . . ?
C11B C12B H12C 108.3 . . ?
C7B C12B H12D 108.3 . . ?
C11B C12B H12D 108.3 . . ?
H12C C12B H12D 107.4 . . ?
N1 C13 C14 108.8(5) . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C15 111.4(6) . . ?
N4 C14 C13 118.4(5) . . ?
C15 C14 C13 130.1(6) . . ?
C16 C15 C14 106.0(6) . . ?
C16 C15 H15A 127.0 . . ?
C14 C15 H15A 127.0 . . ?
C15 C16 C17 108.1(6) . . ?
C15 C16 H16A 125.9 . . ?
C17 C16 H16A 125.9 . . ?
N4 C17 C16 108.9(6) . . ?
N4 C17 C18 125.7(6) . . ?
C16 C17 C18 125.4(6) . . ?
N7 C18 C17 128.1(6) . . ?
N7 C18 H18A 116.0 . . ?
C17 C18 H18A 116.0 . . ?
N7 C19 C24 116.1(12) . . ?
N7 C19 C20 110.4(12) . . ?
C24 C19 C20 111.6(10) . . ?
N7 C19 H19A 106.0 . . ?
C24 C19 H19A 106.0 . . ?
C20 C19 H19A 106.0 . . ?
C19 C20 C21 111.1(10) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.1(11) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 111.1(10) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 108.0(10) . . ?
C24 C23 H23A 110.1 . . ?
C22 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C19 C24 C23 111.8(10) . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N7 C19B C24B 110.3(13) . . ?
N7 C19B C20B 112.6(14) . . ?
C24B C19B C20B 112.1(11) . . ?
N7 C19B H19B 107.2 . . ?
C24B C19B H19B 107.2 . . ?
C20B C19B H19B 107.2 . . ?
C19B C20B C21B 111.6(11) . . ?
C19B C20B H20C 109.3 . . ?
C21B C20B H20C 109.3 . . ?
C19B C20B H20D 109.3 . . ?
C21B C20B H20D 109.3 . . ?
H20C C20B H20D 108.0 . . ?
C22B C21B C20B 113.5(12) . . ?
C22B C21B H21C 108.9 . . ?
C20B C21B H21C 108.9 . . ?
C22B C21B H21D 108.9 . . ?
C20B C21B H21D 108.9 . . ?
H21C C21B H21D 107.7 . . ?
C21B C22B C23B 115.2(11) . . ?
C21B C22B H22C 108.5 . . ?
C23B C22B H22C 108.5 . . ?
C21B C22B H22D 108.5 . . ?
C23B C22B H22D 108.5 . . ?
H22C C22B H22D 107.5 . . ?
C24B C23B C22B 109.8(11) . . ?
C24B C23B H23C 109.7 . . ?
C22B C23B H23C 109.7 . . ?
C24B C23B H23D 109.7 . . ?
C22B C23B H23D 109.7 . . ?
H23C C23B H23D 108.2 . . ?
C19B C24B C23B 112.9(10) . . ?
C19B C24B H24C 109.0 . . ?
C23B C24B H24C 109.0 . . ?
C19B C24B H24D 109.0 . . ?
C23B C24B H24D 109.0 . . ?
H24C C24B H24D 107.8 . . ?
N1 C25 C26 107.4(5) . . ?
N1 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
N1 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N3 C26 C27 112.0(6) . . ?
N3 C26 C25 117.2(5) . . ?
C27 C26 C25 130.7(6) . . ?
C28 C27 C26 106.1(7) . . ?
C28 C27 H27A 127.0 . . ?
C26 C27 H27A 127.0 . . ?
C27 C28 C29 108.5(6) . . ?
C27 C28 H28A 125.8 . . ?
C29 C28 H28A 125.8 . . ?
C30 C29 N3 127.5(6) . . ?
C30 C29 C28 124.4(7) . . ?
N3 C29 C28 107.9(6) . . ?
N6 C30 C29 127.0(6) . . ?
N6 C30 H30A 116.5 . . ?
C29 C30 H30A 116.5 . . ?
C32 C31 N6 113.4(12) . . ?
C32 C31 C36 116.3(10) . . ?
N6 C31 C36 105.4(9) . . ?
C32 C31 H31A 107.1 . . ?
N6 C31 H31A 107.1 . . ?
C36 C31 H31A 107.1 . . ?
C31 C32 C33 113.7(9) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 112.7(10) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 110.3(10) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.3(10) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 112.6(9) . . ?
C31 C36 H36A 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C31 C36 H36B 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C32B C31B N6 106.0(13) . . ?
C32B C31B C36B 114.3(12) . . ?
N6 C31B C36B 115.8(13) . . ?
C32B C31B H31B 106.7 . . ?
N6 C31B H31B 106.7 . . ?
C36B C31B H31B 106.7 . . ?
C31B C32B C33B 112.8(10) . . ?
C31B C32B H32C 109.0 . . ?
C33B C32B H32C 109.0 . . ?
C31B C32B H32D 109.0 . . ?
C33B C32B H32D 109.0 . . ?
H32C C32B H32D 107.8 . . ?
C34B C33B C32B 112.0(11) . . ?
C34B C33B H33C 109.2 . . ?
C32B C33B H33C 109.2 . . ?
C34B C33B H33D 109.2 . . ?
C32B C33B H33D 109.2 . . ?
H33C C33B H33D 107.9 . . ?
C35B C34B C33B 111.0(11) . . ?
C35B C34B H34C 109.4 . . ?
C33B C34B H34C 109.4 . . ?
C35B C34B H34D 109.4 . . ?
C33B C34B H34D 109.4 . . ?
H34C C34B H34D 108.0 . . ?
C34B C35B C36B 111.7(11) . . ?
C34B C35B H35C 109.3 . . ?
C36B C35B H35C 109.3 . . ?
C34B C35B H35D 109.3 . . ?
C36B C35B H35D 109.3 . . ?
H35C C35B H35D 107.9 . . ?
C31B C36B C35B 112.1(10) . . ?
C31B C36B H36C 109.2 . . ?
C35B C36B H36C 109.2 . . ?
C31B C36B H36D 109.2 . . ?
C35B C36B H36D 109.2 . . ?
H36C C36B H36D 107.9 . . ?
O2 Mn2 N9 100.1(3) . . ?
O2 Mn2 N11 99.78(18) . . ?
N9 Mn2 N11 127.8(5) . . ?
O2 Mn2 N9B 98.7(4) . . ?
N11 Mn2 N9B 121.4(8) . . ?
O2 Mn2 N13 100.2(2) . . ?
N9 Mn2 N13 108.4(5) . . ?
N11 Mn2 N13 114.68(19) . . ?
N9B Mn2 N13 115.8(7) . . ?
O2 Mn2 N8 179.31(19) . . ?
N9 Mn2 N8 80.5(3) . . ?
N11 Mn2 N8 79.84(18) . . ?
N9B Mn2 N8 81.9(4) . . ?
N13 Mn2 N8 79.4(2) . . ?
C61 N8 C49 111.9(5) . . ?
C61 N8 C37B 119.9(8) . . ?
C49 N8 C37B 101.4(10) . . ?
C61 N8 C37 105.8(7) . . ?
C49 N8 C37 116.8(7) . . ?
C61 N8 Mn2 107.4(3) . . ?
C49 N8 Mn2 106.5(4) . . ?
C37B N8 Mn2 109.0(7) . . ?
C37 N8 Mn2 108.0(5) . . ?
C50 N11 C53 105.3(5) . . ?
C50 N11 Mn2 113.6(4) . . ?
C53 N11 Mn2 140.7(4) . . ?
C54 N12 C55 123.5(7) . . ?
C54 N12 C55B 122.7(12) . . ?
C54 N12 H12 118.2 . . ?
C55 N12 H12 118.2 . . ?
C62 N13 C65 106.2(5) . . ?
C62 N13 Mn2 113.6(5) . . ?
C65 N13 Mn2 139.8(4) . . ?
C66 N14 C67 126.7(7) . . ?
C66 N14 C67B 111.6(12) . . ?
C66 N14 H14 116.6 . . ?
C67 N14 H14 116.6 . . ?
C38 N9 C41 106.6(6) . . ?
C38 N9 Mn2 114.0(6) . . ?
C41 N9 Mn2 138.9(6) . . ?
C42 N10 C43 122.4(9) . . ?
C42 N10 H10E 118.8 . . ?
C43 N10 H10E 118.8 . . ?
C38 C37 N8 107.4(7) . . ?
C38 C37 H37A 110.2 . . ?
N8 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
N8 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
N9 C38 C39 109.8(7) . . ?
N9 C38 C37 118.0(7) . . ?
C39 C38 C37 131.5(8) . . ?
C40 C39 C38 102.5(8) . . ?
C40 C39 H39A 128.7 . . ?
C38 C39 H39A 128.7 . . ?
C41 C40 C39 106.3(7) . . ?
C41 C40 H40A 126.9 . . ?
C39 C40 H40A 126.9 . . ?
N9 C41 C40 109.0(7) . . ?
N9 C41 C42 127.1(7) . . ?
C40 C41 C42 123.9(8) . . ?
N10 C42 C41 128.7(9) . . ?
N10 C42 H42A 115.6 . . ?
C41 C42 H42A 115.6 . . ?
N10 C43 C48 111.5(8) . . ?
N10 C43 C44 113.3(7) . . ?
C48 C43 C44 111.4(8) . . ?
N10 C43 H43A 106.7 . . ?
C48 C43 H43A 106.7 . . ?
C44 C43 H43A 106.7 . . ?
C43 C44 C45 111.3(8) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 110.2(9) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 112.6(9) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C48 112.3(9) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C43 C48 C47 112.8(9) . . ?
C43 C48 H48A 109.0 . . ?
C47 C48 H48A 109.0 . . ?
C43 C48 H48B 109.0 . . ?
C47 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C38B N9B C41B 104.0(8) . . ?
C38B N9B Mn2 114.1(8) . . ?
C41B N9B Mn2 141.5(9) . . ?
C42B N10B C43B 118.6(12) . . ?
C42B N10B H10F 120.7 . . ?
C43B N10B H10F 120.7 . . ?
N8 C37B C38B 112.3(9) . . ?
N8 C37B H37C 109.2 . . ?
C38B C37B H37C 109.2 . . ?
N8 C37B H37D 109.2 . . ?
C38B C37B H37D 109.2 . . ?
H37C C37B H37D 107.9 . . ?
N9B C38B C39B 109.4(10) . . ?
N9B C38B C37B 117.9(10) . . ?
C39B C38B C37B 126.4(11) . . ?
C40B C39B C38B 99.8(10) . . ?
C40B C39B H39B 130.1 . . ?
C38B C39B H39B 130.1 . . ?
C41B C40B C39B 103.5(10) . . ?
C41B C40B H40B 128.3 . . ?
C39B C40B H40B 128.3 . . ?
N9B C41B C40B 109.7(8) . . ?
N9B C41B C42B 125.9(10) . . ?
C40B C41B C42B 124.5(10) . . ?
N10B C42B C41B 125.7(12) . . ?
N10B C42B H42B 117.2 . . ?
C41B C42B H42B 117.2 . . ?
N10B C43B C48B 109.5(10) . . ?
N10B C43B C44B 111.4(10) . . ?
C48B C43B C44B 111.5(11) . . ?
N10B C43B H43B 108.1 . . ?
C48B C43B H43B 108.1 . . ?
C44B C43B H43B 108.1 . . ?
C43B C44B C45B 110.9(11) . . ?
C43B C44B H44C 109.5 . . ?
C45B C44B H44C 109.5 . . ?
C43B C44B H44D 109.5 . . ?
C45B C44B H44D 109.5 . . ?
H44C C44B H44D 108.1 . . ?
C46B C45B C44B 110.2(12) . . ?
C46B C45B H45C 109.6 . . ?
C44B C45B H45C 109.6 . . ?
C46B C45B H45D 109.6 . . ?
C44B C45B H45D 109.6 . . ?
H45C C45B H45D 108.1 . . ?
C47B C46B C45B 113.5(12) . . ?
C47B C46B H46C 108.9 . . ?
C45B C46B H46C 108.9 . . ?
C47B C46B H46D 108.9 . . ?
C45B C46B H46D 108.9 . . ?
H46C C46B H46D 107.7 . . ?
C46B C47B C48B 112.3(12) . . ?
C46B C47B H47C 109.1 . . ?
C48B C47B H47C 109.1 . . ?
C46B C47B H47D 109.1 . . ?
C48B C47B H47D 109.1 . . ?
H47C C47B H47D 107.9 . . ?
C43B C48B C47B 112.1(11) . . ?
C43B C48B H48C 109.2 . . ?
C47B C48B H48C 109.2 . . ?
C43B C48B H48D 109.2 . . ?
C47B C48B H48D 109.2 . . ?
H48C C48B H48D 107.9 . . ?
N8 C49 C50 108.0(5) . . ?
N8 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
N8 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
N11 C50 C51 112.2(6) . . ?
N11 C50 C49 116.7(5) . . ?
C51 C50 C49 131.0(6) . . ?
C52 C51 C50 106.0(6) . . ?
C52 C51 H51A 127.0 . . ?
C50 C51 H51A 127.0 . . ?
C51 C52 C53 107.9(6) . . ?
C51 C52 H52A 126.0 . . ?
C53 C52 H52A 126.0 . . ?
N11 C53 C54 125.7(5) . . ?
N11 C53 C52 108.6(6) . . ?
C54 C53 C52 125.4(6) . . ?
N12 C54 C53 126.9(5) . . ?
N12 C54 H54A 116.6 . . ?
C53 C54 H54A 116.6 . . ?
N12 C55 C60 111.6(9) . . ?
N12 C55 C56 107.5(8) . . ?
C60 C55 C56 113.2(8) . . ?
N12 C55 H55A 108.1 . . ?
C60 C55 H55A 108.1 . . ?
C56 C55 H55A 108.1 . . ?
C55 C56 C57 111.1(8) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 C56 111.7(8) . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C56 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 C59 112.5(8) . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58B 109.1 . . ?
C59 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 C60 110.7(9) . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C55 C60 C59 111.6(8) . . ?
C55 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
C55 C60 H60B 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
N12 C55B C60B 108.4(18) . . ?
N12 C55B C56B 109.9(18) . . ?
C60B C55B C56B 113.4(13) . . ?
N12 C55B H55B 108.4 . . ?
C60B C55B H55B 108.4 . . ?
C56B C55B H55B 108.4 . . ?
C55B C56B C57B 111.1(11) . . ?
C55B C56B H56C 109.4 . . ?
C57B C56B H56C 109.4 . . ?
C55B C56B H56D 109.4 . . ?
C57B C56B H56D 109.4 . . ?
H56C C56B H56D 108.0 . . ?
C58B C57B C56B 111.4(13) . . ?
C58B C57B H57C 109.3 . . ?
C56B C57B H57C 109.3 . . ?
C58B C57B H57D 109.3 . . ?
C56B C57B H57D 109.3 . . ?
H57C C57B H57D 108.0 . . ?
C57B C58B C59B 111.6(13) . . ?
C57B C58B H58C 109.3 . . ?
C59B C58B H58C 109.3 . . ?
C57B C58B H58D 109.3 . . ?
C59B C58B H58D 109.3 . . ?
H58C C58B H58D 108.0 . . ?
C58B C59B C60B 111.0(13) . . ?
C58B C59B H59C 109.4 . . ?
C60B C59B H59C 109.4 . . ?
C58B C59B H59D 109.4 . . ?
C60B C59B H59D 109.4 . . ?
H59C C59B H59D 108.0 . . ?
C55B C60B C59B 112.7(11) . . ?
C55B C60B H60C 109.1 . . ?
C59B C60B H60C 109.1 . . ?
C55B C60B H60D 109.1 . . ?
C59B C60B H60D 109.1 . . ?
H60C C60B H60D 107.8 . . ?
N8 C61 C62 109.1(5) . . ?
N8 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
N8 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
N13 C62 C63 110.8(6) . . ?
N13 C62 C61 116.7(6) . . ?
C63 C62 C61 132.4(6) . . ?
C64 C63 C62 107.4(6) . . ?
C64 C63 H63A 126.3 . . ?
C62 C63 H63A 126.3 . . ?
C63 C64 C65 106.0(7) . . ?
C63 C64 H64A 127.0 . . ?
C65 C64 H64A 127.0 . . ?
N13 C65 C66 125.8(6) . . ?
N13 C65 C64 109.6(5) . . ?
C66 C65 C64 124.6(7) . . ?
N14 C66 C65 126.9(7) . . ?
N14 C66 H66A 116.6 . . ?
C65 C66 H66A 116.6 . . ?
C68 C67 N14 113.4(8) . . ?
C68 C67 C72 108.7(9) . . ?
N14 C67 C72 109.7(7) . . ?
C68 C67 H67A 108.3 . . ?
N14 C67 H67A 108.3 . . ?
C72 C67 H67A 108.3 . . ?
C67 C68 C69 112.4(8) . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 C68 113.1(9) . . ?
C70 C69 H69A 109.0 . . ?
C68 C69 H69A 109.0 . . ?
C70 C69 H69B 109.0 . . ?
C68 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C71 C70 C69 118.5(9) . . ?
C71 C70 H70A 107.7 . . ?
C69 C70 H70A 107.7 . . ?
C71 C70 H70B 107.7 . . ?
C69 C70 H70B 107.7 . . ?
H70A C70 H70B 107.1 . . ?
C70 C71 C72 115.5(8) . . ?
C70 C71 H71A 108.4 . . ?
C72 C71 H71A 108.4 . . ?
C70 C71 H71B 108.4 . . ?
C72 C71 H71B 108.4 . . ?
H71A C71 H71B 107.5 . . ?
C67 C72 C71 111.0(7) . . ?
C67 C72 H72A 109.4 . . ?
C71 C72 H72A 109.4 . . ?
C67 C72 H72B 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C68B C67B N14 108.6(19) . . ?
C68B C67B C72B 110.6(15) . . ?
N14 C67B C72B 102.3(15) . . ?
C68B C67B H67B 111.6 . . ?
N14 C67B H67B 111.6 . . ?
C72B C67B H67B 111.6 . . ?
C67B C68B C69B 111.4(14) . . ?
C67B C68B H68C 109.3 . . ?
C69B C68B H68C 109.3 . . ?
C67B C68B H68D 109.3 . . ?
C69B C68B H68D 109.3 . . ?
H68C C68B H68D 108.0 . . ?
C70B C69B C68B 114.5(15) . . ?
C70B C69B H69C 108.6 . . ?
C68B C69B H69C 108.6 . . ?
C70B C69B H69D 108.6 . . ?
C68B C69B H69D 108.6 . . ?
H69C C69B H69D 107.6 . . ?
C71B C70B C69B 121.9(17) . . ?
C71B C70B H70C 106.9 . . ?
C69B C70B H70C 106.9 . . ?
C71B C70B H70D 106.9 . . ?
C69B C70B H70D 106.9 . . ?
H70C C70B H70D 106.7 . . ?
C70B C71B C72B 116.0(15) . . ?
C70B C71B H71C 108.3 . . ?
C72B C71B H71C 108.3 . . ?
C70B C71B H71D 108.3 . . ?
C72B C71B H71D 108.3 . . ?
H71C C71B H71D 107.4 . . ?
C67B C72B C71B 111.1(13) . . ?
C67B C72B H72C 109.4 . . ?
C71B C72B H72C 109.4 . . ?
C67B C72B H72D 109.4 . . ?
C71B C72B H72D 109.4 . . ?
H72C C72B H72D 108.0 . . ?
O5 S1 O3 114.8(5) . . ?
O5 S1 O4 116.6(5) . . ?
O3 S1 O4 113.5(5) . . ?
O5 S1 C100 101.6(6) . . ?
O3 S1 C100 104.8(5) . . ?
O4 S1 C100 103.2(5) . . ?
F1 C100 F2 102.2(10) . . ?
F1 C100 F3 111.1(10) . . ?
F2 C100 F3 108.7(10) . . ?
F1 C100 S1 112.4(9) . . ?
F2 C100 S1 111.9(8) . . ?
F3 C100 S1 110.2(8) . . ?
O5B S1B O3B 114.7(13) . . ?
O5B S1B O4B 118.3(14) . . ?
O3B S1B O4B 112.3(13) . . ?
O5B S1B C200 101.3(12) . . ?
O3B S1B C200 106.8(12) . . ?
O4B S1B C200 101.0(11) . . ?
F1B C200 F3B 113.1(17) . . ?
F1B C200 F2B 102.2(16) . . ?
F3B C200 F2B 106.8(16) . . ?
F1B C200 S1B 111.9(14) . . ?
F3B C200 S1B 109.3(14) . . ?
F2B C200 S1B 113.3(15) . . ?
O7 S2 O6 116.7(9) . . ?
O7 S2 O8 110.6(8) . . ?
O6 S2 O8 116.4(8) . . ?
O7 S2 C101 105.3(6) . . ?
O6 S2 C101 104.9(6) . . ?
O8 S2 C101 100.8(6) . . ?
F5 C101 F6 106.8(10) . . ?
F5 C101 F4 105.3(10) . . ?
F6 C101 F4 106.1(10) . . ?
F5 C101 S2 114.6(8) . . ?
F6 C101 S2 112.6(9) . . ?
F4 C101 S2 110.8(8) . . ?
O7B S2B O6B 117.1(10) . . ?
O7B S2B O8B 113.5(11) . . ?
O6B S2B O8B 114.7(9) . . ?
O7B S2B C201 103.6(7) . . ?
O6B S2B C201 103.2(8) . . ?
O8B S2B C201 102.2(8) . . ?
F5B C201 F6B 109.2(12) . . ?
F5B C201 F4B 102.8(12) . . ?
F6B C201 F4B 109.2(12) . . ?
F5B C201 S2B 114.9(10) . . ?
F6B C201 S2B 112.6(10) . . ?
F4B C201 S2B 107.6(9) . . ?

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
N7 H7 O1 0.87 1.80 2.673(7) 176.6 .
N6 H6 O1 0.87 1.84 2.707(7) 172.8 .
N5 H5 O1 0.87 1.88 2.747(16) 178.2 .
N5B H5B O1 0.87 1.86 2.722(19) 169.9 .
N12 H12 O2 0.87 1.79 2.656(6) 171.0 .
N14 H14 O2 0.87 1.78 2.648(8) 177.8 .
N10 H10E O2 0.87 1.82 2.661(13) 161.3 .
N10B H10F O2 0.87 1.81 2.625(19) 156.2 .

_refine_diff_density_max         1.253
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.105

_shelxl_version_number           2014-3


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 2.00 0.2000
2.00 1.00 -2.00 0.1860
0.00 -1.00 -1.00 0.0380
0.00 1.00 1.00 0.0550
-1.00 3.00 -4.00 0.1360
1.00 -3.00 4.00 0.0730
4.00 0.00 1.00 0.1580
-1.00 -3.00 3.00 0.1240
1.00 1.00 4.00 0.0430
-1.00 -1.00 -4.00 0.0960
0.00 -1.00 -4.00 0.0880
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    'Air-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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_c29das
_database_code_depnum_ccdc_archive 'CCDC 1031030'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6

_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H74 K Mn N7 O4'
_chemical_formula_sum            'C48 H74 K Mn N7 O4'
_chemical_formula_structural     ?
_chemical_formula_weight         907.18

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   23.141(3)
_cell_length_b                   9.7932(14)
_cell_length_c                   22.661(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.9139(18)
_cell_angle_gamma                90
_cell_volume                     4938.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    8055
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.89
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.139
_exptl_crystal_id                c29das

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 0 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.400
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   'SHELXTL/SADABS V2014/4 (Bruker, 2014)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SAINT/SADABS (Bruker, 2005) to sort, merge, and scale 
the combined data. No decay correction was applied. 
;

_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  c29das
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Siemens Platform/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54055

_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         25.381
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9058
_reflns_number_gt                6725
_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       'APEX2 V2010.11-3 (Bruker, 2010)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
SHELXTL v2014-4 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2014).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors 
showed little dependence on amplitude and resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0585P)²+4.4308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9058
_refine_ls_number_parameters     749
_refine_ls_number_restraints     947
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.035
_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 0.19001(2) 0.28508(4) 0.23788(2) 0.02426(12) Uani 1 1 d . . . . .
O1 O 0.26979(9) 0.3914(2) 0.27758(10) 0.0331(5) Uani 1 1 d D . . . .
H5 H 0.2935(13) 0.364(3) 0.2563(13) 0.050 Uiso 1 1 d D U . . .
H7 H 0.2602(15) 0.470(4) 0.2756(16) 0.050 Uiso 1 1 d . U . . .
N1 N 0.09893(9) 0.1751(2) 0.19074(10) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.20685(9) 0.2016(2) 0.15570(10) 0.0275(5) Uani 1 1 d . . . . .
N3 N 0.18716(9) 0.1255(2) 0.30066(10) 0.0270(5) Uani 1 1 d . . . . .
N4 N 0.12526(9) 0.4468(2) 0.22761(10) 0.0266(5) Uani 1 1 d . . . . .
N6 N 0.29776(11) 0.1666(3) 0.44778(11) 0.0407(6) Uani 1 1 d D . . . .
C20 C 0.09660(12) 0.1735(3) 0.12487(12) 0.0297(6) Uani 1 1 d . . . . .
H20A H 0.0835 0.2638 0.1065 0.036 Uiso 1 1 calc R U . . .
H20B H 0.0671 0.1044 0.1032 0.036 Uiso 1 1 calc R U . . .
C21 C 0.15758(12) 0.1401(3) 0.11763(12) 0.0299(6) Uani 1 1 d . . . . .
C22 C 0.17377(13) 0.0485(3) 0.07819(13) 0.0346(7) Uani 1 1 d . . . . .
H22A H 0.1477 -0.0259 0.0548 0.042 Uiso 1 1 calc R U . . .
C23 C 0.23649(13) 0.0529(3) 0.09258(13) 0.0364(7) Uani 1 1 d . . . . .
H23A H 0.2620 -0.0223 0.0834 0.044 Uiso 1 1 calc R U . . .
C24 C 0.25597(12) 0.1469(3) 0.14032(12) 0.0301(6) Uani 1 1 d . . . . .
C25 C 0.31776(12) 0.1795(3) 0.16980(12) 0.0320(6) Uani 1 1 d . . . . .
H25A H 0.3470 0.1276 0.1573 0.038 Uiso 1 1 calc R U . . .
C30 C 0.10268(12) 0.0372(3) 0.21790(12) 0.0297(6) Uani 1 1 d . . . . .
H30A H 0.1215 -0.0261 0.1946 0.036 Uiso 1 1 calc R U . . .
H30B H 0.0617 0.0033 0.2152 0.036 Uiso 1 1 calc R U . . .
C31 C 0.13908(11) 0.0398(3) 0.28390(12) 0.0269(6) Uani 1 1 d . . . . .
C32 C 0.13567(12) -0.0414(3) 0.33303(12) 0.0299(6) Uani 1 1 d . . . . .
H32A H 0.1062 -0.1089 0.3330 0.036 Uiso 1 1 calc R U . . .
C33 C 0.18398(12) -0.0045(3) 0.38250(12) 0.0301(6) Uani 1 1 d . . . . .
H33A H 0.1936 -0.0422 0.4227 0.036 Uiso 1 1 calc R U . . .
C34 C 0.21531(12) 0.0981(3) 0.36175(12) 0.0274(6) Uani 1 1 d . . . . .
C35 C 0.26989(12) 0.1699(3) 0.39088(12) 0.0327(6) Uani 1 1 d . . . . .
H35A H 0.2867 0.2250 0.3653 0.039 Uiso 1 1 calc R U . . .
C40 C 0.05085(11) 0.2586(3) 0.20397(13) 0.0306(6) Uani 1 1 d . . . . .
H40A H 0.0451 0.2310 0.2440 0.037 Uiso 1 1 calc R U . . .
H40B H 0.0127 0.2425 0.1719 0.037 Uiso 1 1 calc R U . . .
C41 C 0.06640(11) 0.4079(3) 0.20573(12) 0.0280(6) Uani 1 1 d . . . . .
C42 C 0.02814(12) 0.5202(3) 0.19323(13) 0.0337(7) Uani 1 1 d . . . . .
H42A H -0.0144 0.5188 0.1776 0.040 Uiso 1 1 calc R U . . .
C43 C 0.06475(12) 0.6348(3) 0.20827(13) 0.0355(7) Uani 1 1 d . . . . .
H43A H 0.0518 0.7273 0.2049 0.043 Uiso 1 1 calc R U . . .
C44 C 0.12413(12) 0.5887(3) 0.22922(12) 0.0300(6) Uani 1 1 d . . . . .
C45 C 0.17399(13) 0.6765(3) 0.25292(13) 0.0325(6) Uani 1 1 d . . . . .
H45A H 0.1650 0.7712 0.2527 0.039 Uiso 1 1 calc R U . . .
N5 N 0.33794(10) 0.2704(3) 0.21097(11) 0.0336(5) Uani 1 1 d . . . . .
C50 C 0.40325(12) 0.2827(3) 0.23492(13) 0.0350(7) Uani 1 1 d . . . . .
H50A H 0.4224 0.1997 0.2227 0.042 Uiso 1 1 calc R U . . .
C51 C 0.42072(14) 0.2912(4) 0.30449(15) 0.0487(8) Uani 1 1 d . . . . .
H51A H 0.4084 0.2061 0.3212 0.058 Uiso 1 1 calc R U . . .
H51B H 0.3989 0.3681 0.3171 0.058 Uiso 1 1 calc R U . . .
C52 C 0.48859(15) 0.3121(4) 0.33164(17) 0.0577(10) Uani 1 1 d . . . . .
H52A H 0.4976 0.3251 0.3766 0.069 Uiso 1 1 calc R U . . .
H52B H 0.5103 0.2297 0.3240 0.069 Uiso 1 1 calc R U . . .
C53 C 0.51023(15) 0.4357(4) 0.30317(17) 0.0561(10) Uani 1 1 d . . . . .
H53A H 0.4921 0.5194 0.3148 0.067 Uiso 1 1 calc R U . . .
H53B H 0.5544 0.4435 0.3192 0.067 Uiso 1 1 calc R U . . .
C54 C 0.49340(15) 0.4238(4) 0.23391(17) 0.0587(10) Uani 1 1 d . . . . .
H54A H 0.5140 0.3439 0.2221 0.070 Uiso 1 1 calc R U . . .
H54B H 0.5068 0.5066 0.2163 0.070 Uiso 1 1 calc R U . . .
C55 C 0.42564(14) 0.4076(4) 0.20836(16) 0.0493(8) Uani 1 1 d . . . . .
H55A H 0.4053 0.4899 0.2183 0.059 Uiso 1 1 calc R U . . .
H55B H 0.4154 0.3991 0.1631 0.059 Uiso 1 1 calc R U . . .
C60 C 0.3551(2) 0.2444(6) 0.4662(3) 0.0449(14) Uani 0.698(11) 1 d D U P A 1
H60 H 0.3604 0.2914 0.4288 0.054 Uiso 0.698(11) 1 calc R U P A 1
C61 C 0.3561(2) 0.3505(7) 0.5131(3) 0.0538(15) Uani 0.698(11) 1 d D U P A 1
H61A H 0.3465 0.3072 0.5488 0.065 Uiso 0.698(11) 1 calc R U P A 1
H61B H 0.3242 0.4184 0.4958 0.065 Uiso 0.698(11) 1 calc R U P A 1
C62 C 0.4164(3) 0.4251(6) 0.5354(4) 0.0613(16) Uani 0.698(11) 1 d D U P A 1
H62A H 0.4239 0.4787 0.5012 0.074 Uiso 0.698(11) 1 calc R U P A 1
H62B H 0.4149 0.4892 0.5687 0.074 Uiso 0.698(11) 1 calc R U P A 1
C63 C 0.4674(4) 0.3233(8) 0.5588(4) 0.0650(16) Uani 0.698(11) 1 d D U P A 1
H63A H 0.5062 0.3725 0.5716 0.078 Uiso 0.698(11) 1 calc R U P A 1
H63B H 0.4616 0.2743 0.5950 0.078 Uiso 0.698(11) 1 calc R U P A 1
C64 C 0.4686(2) 0.2222(9) 0.5089(4) 0.0688(17) Uani 0.698(11) 1 d D U P A 1
H64A H 0.5016 0.1560 0.5243 0.083 Uiso 0.698(11) 1 calc R U P A 1
H64B H 0.4759 0.2708 0.4733 0.083 Uiso 0.698(11) 1 calc R U P A 1
C65 C 0.4078(2) 0.1456(7) 0.4888(4) 0.0629(17) Uani 0.698(11) 1 d D U P A 1
H65A H 0.4086 0.0806 0.4556 0.076 Uiso 0.698(11) 1 calc R U P A 1
H65B H 0.4020 0.0925 0.5239 0.076 Uiso 0.698(11) 1 calc R U P A 1
C60B C 0.3584(4) 0.2253(14) 0.4621(8) 0.048(3) Uani 0.302(11) 1 d D U P A 2
H60B H 0.3741 0.2262 0.4252 0.058 Uiso 0.302(11) 1 calc R U P A 2
C61B C 0.3549(5) 0.3660(14) 0.4858(9) 0.059(3) Uani 0.302(11) 1 d D U P A 2
H61C H 0.3382 0.3630 0.5216 0.071 Uiso 0.302(11) 1 calc R U P A 2
H61D H 0.3279 0.4228 0.4536 0.071 Uiso 0.302(11) 1 calc R U P A 2
C62B C 0.4183(6) 0.4286(13) 0.5046(9) 0.065(3) Uani 0.302(11) 1 d D U P A 2
H62C H 0.4330 0.4397 0.4678 0.078 Uiso 0.302(11) 1 calc R U P A 2
H62D H 0.4165 0.5203 0.5225 0.078 Uiso 0.302(11) 1 calc R U P A 2
C63B C 0.4621(8) 0.3397(15) 0.5512(10) 0.068(3) Uani 0.302(11) 1 d D U P A 2
H63C H 0.5031 0.3777 0.5583 0.081 Uiso 0.302(11) 1 calc R U P A 2
H63D H 0.4515 0.3431 0.5906 0.081 Uiso 0.302(11) 1 calc R U P A 2
C64B C 0.4625(6) 0.1924(14) 0.5314(8) 0.068(3) Uani 0.302(11) 1 d D U P A 2
H64C H 0.4878 0.1374 0.5654 0.081 Uiso 0.302(11) 1 calc R U P A 2
H64D H 0.4798 0.1859 0.4961 0.081 Uiso 0.302(11) 1 calc R U P A 2
C65B C 0.3973(6) 0.1361(14) 0.5130(8) 0.061(3) Uani 0.302(11) 1 d D U P A 2
H65C H 0.3972 0.0408 0.4984 0.073 Uiso 0.302(11) 1 calc R U P A 2
H65D H 0.3810 0.1367 0.5491 0.073 Uiso 0.302(11) 1 calc R U P A 2
N7 N 0.22950(10) 0.6445(2) 0.27453(11) 0.0360(6) Uani 1 1 d . . . . .
C70 C 0.27079(14) 0.7565(3) 0.30211(15) 0.0428(8) Uani 1 1 d . . . . .
H70A H 0.2466 0.8349 0.3107 0.051 Uiso 1 1 calc R U . . .
C71 C 0.31248(14) 0.7076(3) 0.36229(14) 0.0409(7) Uani 1 1 d . . . . .
H71A H 0.3339 0.6246 0.3549 0.049 Uiso 1 1 calc R U . . .
H71B H 0.2885 0.6832 0.3909 0.049 Uiso 1 1 calc R U . . .
C72 C 0.35829(16) 0.8178(4) 0.39152(16) 0.0568(10) Uani 1 1 d . . . . .
H72A H 0.3371 0.8963 0.4036 0.068 Uiso 1 1 calc R U . . .
H72B H 0.3867 0.7808 0.4291 0.068 Uiso 1 1 calc R U . . .
C73 C 0.39236(15) 0.8652(4) 0.34860(16) 0.0574(10) Uani 1 1 d . . . . .
H73A H 0.4172 0.7893 0.3402 0.069 Uiso 1 1 calc R U . . .
H73B H 0.4197 0.9403 0.3679 0.069 Uiso 1 1 calc R U . . .
C74 C 0.35001(15) 0.9154(4) 0.28804(15) 0.0491(9) Uani 1 1 d . . . . .
H74A H 0.3280 0.9973 0.2957 0.059 Uiso 1 1 calc R U . . .
H74B H 0.3737 0.9411 0.2594 0.059 Uiso 1 1 calc R U . . .
C75 C 0.30522(15) 0.8030(4) 0.25933(15) 0.0504(9) Uani 1 1 d . . . . .
H75A H 0.2770 0.8379 0.2212 0.060 Uiso 1 1 calc R U . . .
H75B H 0.3272 0.7246 0.2483 0.060 Uiso 1 1 calc R U . . .
K1 K 0.21045(3) 0.33002(7) 0.01908(3) 0.04252(19) Uani 1 1 d D . . . .
O2 O 0.1578(4) 0.1514(11) -0.0692(6) 0.0595(17) Uani 0.633(12) 1 d D U P B 1
C80 C 0.1842(4) 0.0342(8) -0.0880(4) 0.0614(17) Uani 0.633(12) 1 d D U P B 1
H80A H 0.2183 0.0010 -0.0543 0.074 Uiso 0.633(12) 1 calc R U P B 1
H80B H 0.1991 0.0556 -0.1240 0.074 Uiso 0.633(12) 1 calc R U P B 1
C81 C 0.1355(5) -0.0708(7) -0.1043(4) 0.0634(19) Uani 0.633(12) 1 d D U P B 1
H81A H 0.1336 -0.1245 -0.0678 0.076 Uiso 0.633(12) 1 calc R U P B 1
H81B H 0.1414 -0.1337 -0.1364 0.076 Uiso 0.633(12) 1 calc R U P B 1
C82 C 0.0796(4) 0.0149(10) -0.1279(3) 0.0622(19) Uani 0.633(12) 1 d D U P B 1
H82A H 0.0481 -0.0122 -0.1082 0.075 Uiso 0.633(12) 1 calc R U P B 1
H82B H 0.0634 0.0052 -0.1730 0.075 Uiso 0.633(12) 1 calc R U P B 1
C83 C 0.1003(4) 0.1606(9) -0.1108(4) 0.0689(18) Uani 0.633(12) 1 d D U P B 1
H83A H 0.1022 0.2124 -0.1478 0.083 Uiso 0.633(12) 1 calc R U P B 1
H83B H 0.0722 0.2076 -0.0916 0.083 Uiso 0.633(12) 1 calc R U P B 1
O2B O 0.1500(7) 0.1559(19) -0.0673(11) 0.063(3) Uani 0.367(12) 1 d D U P B 2
C80B C 0.1636(6) 0.0387(15) -0.0972(8) 0.064(2) Uani 0.367(12) 1 d D U P B 2
H80C H 0.1950 -0.0165 -0.0688 0.077 Uiso 0.367(12) 1 calc R U P B 2
H80D H 0.1780 0.0648 -0.1330 0.077 Uiso 0.367(12) 1 calc R U P B 2
C81B C 0.1061(8) -0.0399(13) -0.1175(7) 0.063(2) Uani 0.367(12) 1 d D U P B 2
H81C H 0.1031 -0.1090 -0.0865 0.076 Uiso 0.367(12) 1 calc R U P B 2
H81D H 0.1023 -0.0859 -0.1573 0.076 Uiso 0.367(12) 1 calc R U P B 2
C82B C 0.0594(6) 0.0698(16) -0.1232(7) 0.075(3) Uani 0.367(12) 1 d D U P B 2
H82C H 0.0312 0.0457 -0.0990 0.090 Uiso 0.367(12) 1 calc R U P B 2
H82D H 0.0362 0.0811 -0.1667 0.090 Uiso 0.367(12) 1 calc R U P B 2
C83B C 0.0926(7) 0.2005(13) -0.0991(9) 0.073(3) Uani 0.367(12) 1 d D U P B 2
H83C H 0.0943 0.2621 -0.1333 0.087 Uiso 0.367(12) 1 calc R U P B 2
H83D H 0.0730 0.2490 -0.0715 0.087 Uiso 0.367(12) 1 calc R U P B 2
O3 O 0.2639(6) 0.5773(9) 0.0591(6) 0.053(2) Uani 0.52(2) 1 d D U P B 1
C84 C 0.2846(6) 0.6639(13) 0.0189(6) 0.056(2) Uani 0.52(2) 1 d D U P B 1
H84A H 0.2540 0.7345 0.0015 0.068 Uiso 0.52(2) 1 calc R U P B 1
H84B H 0.2919 0.6101 -0.0153 0.068 Uiso 0.52(2) 1 calc R U P B 1
C85 C 0.3414(5) 0.7295(13) 0.0551(5) 0.053(2) Uani 0.52(2) 1 d D U P B 1
H85A H 0.3436 0.8254 0.0421 0.064 Uiso 0.52(2) 1 calc R U P B 1
H85B H 0.3768 0.6794 0.0498 0.064 Uiso 0.52(2) 1 calc R U P B 1
C86 C 0.3387(10) 0.722(3) 0.1207(7) 0.054(2) Uani 0.52(2) 1 d D U P B 1
H86A H 0.3374 0.8150 0.1378 0.064 Uiso 0.52(2) 1 calc R U P B 1
H86B H 0.3738 0.6727 0.1466 0.064 Uiso 0.52(2) 1 calc R U P B 1
C87 C 0.2808(6) 0.6453(14) 0.1165(6) 0.054(2) Uani 0.52(2) 1 d D U P B 1
H87A H 0.2870 0.5782 0.1503 0.065 Uiso 0.52(2) 1 calc R U P B 1
H87B H 0.2489 0.7095 0.1197 0.065 Uiso 0.52(2) 1 calc R U P B 1
O3B O 0.2754(6) 0.5579(11) 0.0650(7) 0.052(2) Uani 0.48(2) 1 d D U P B 2
C84B C 0.2999(6) 0.6409(14) 0.0261(6) 0.057(2) Uani 0.48(2) 1 d D U P B 2
H84C H 0.2729 0.7185 0.0093 0.068 Uiso 0.48(2) 1 calc R U P B 2
H84D H 0.3068 0.5871 -0.0083 0.068 Uiso 0.48(2) 1 calc R U P B 2
C85B C 0.3580(6) 0.6899(16) 0.0682(6) 0.058(2) Uani 0.48(2) 1 d D U P B 2
H85C H 0.3727 0.7727 0.0518 0.070 Uiso 0.48(2) 1 calc R U P B 2
H85D H 0.3893 0.6181 0.0752 0.070 Uiso 0.48(2) 1 calc R U P B 2
C86B C 0.3400(11) 0.721(3) 0.1264(8) 0.054(2) Uani 0.48(2) 1 d D U P B 2
H86C H 0.3255 0.8160 0.1263 0.065 Uiso 0.48(2) 1 calc R U P B 2
H86D H 0.3741 0.7063 0.1633 0.065 Uiso 0.48(2) 1 calc R U P B 2
C87B C 0.2897(6) 0.6186(15) 0.1235(6) 0.054(2) Uani 0.48(2) 1 d D U P B 2
H87C H 0.3031 0.5481 0.1557 0.064 Uiso 0.48(2) 1 calc R U P B 2
H87D H 0.2541 0.6655 0.1300 0.064 Uiso 0.48(2) 1 calc R U P B 2
O4 O 0.1106(2) 0.4841(6) 0.0185(3) 0.0577(14) Uani 0.678(9) 1 d D U P B 1
C88 C 0.0727(3) 0.5704(10) -0.0270(3) 0.0670(17) Uani 0.678(9) 1 d D U P B 1
H88A H 0.0352 0.5213 -0.0477 0.080 Uiso 0.678(9) 1 calc R U P B 1
H88B H 0.0935 0.5951 -0.0583 0.080 Uiso 0.678(9) 1 calc R U P B 1
C89 C 0.0579(4) 0.6978(9) 0.0031(4) 0.091(2) Uani 0.678(9) 1 d D U P B 1
H89A H 0.0615 0.7803 -0.0208 0.109 Uiso 0.678(9) 1 calc R U P B 1
H89B H 0.0168 0.6935 0.0083 0.109 Uiso 0.678(9) 1 calc R U P B 1
C90 C 0.1038(4) 0.6964(6) 0.0631(4) 0.0753(18) Uani 0.678(9) 1 d D U P B 1
H90A H 0.0884 0.7413 0.0949 0.090 Uiso 0.678(9) 1 calc R U P B 1
H90B H 0.1407 0.7440 0.0604 0.090 Uiso 0.678(9) 1 calc R U P B 1
C91 C 0.1161(7) 0.5468(7) 0.0776(3) 0.0526(15) Uani 0.678(9) 1 d D U P B 1
H91A H 0.1569 0.5334 0.1053 0.063 Uiso 0.678(9) 1 calc R U P B 1
H91B H 0.0864 0.5080 0.0972 0.063 Uiso 0.678(9) 1 calc R U P B 1
O4B O 0.1067(4) 0.4496(12) 0.0263(6) 0.055(2) Uani 0.322(9) 1 d D U P B 2
C88B C 0.0700(6) 0.4955(16) -0.0310(5) 0.059(3) Uani 0.322(9) 1 d D U P B 2
H88C H 0.0308 0.4478 -0.0413 0.071 Uiso 0.322(9) 1 calc R U P B 2
H88D H 0.0897 0.4765 -0.0638 0.071 Uiso 0.322(9) 1 calc R U P B 2
C89B C 0.0611(8) 0.6458(15) -0.0260(8) 0.077(3) Uani 0.322(9) 1 d D U P B 2
H89C H 0.0685 0.6945 -0.0615 0.092 Uiso 0.322(9) 1 calc R U P B 2
H89D H 0.0196 0.6657 -0.0243 0.092 Uiso 0.322(9) 1 calc R U P B 2
C90B C 0.1050(8) 0.6872(13) 0.0314(8) 0.079(2) Uani 0.322(9) 1 d D U P B 2
H90C H 0.0887 0.7615 0.0518 0.095 Uiso 0.322(9) 1 calc R U P B 2
H90D H 0.1428 0.7190 0.0233 0.095 Uiso 0.322(9) 1 calc R U P B 2
C91B C 0.1157(17) 0.5595(15) 0.0705(6) 0.060(3) Uani 0.322(9) 1 d D U P B 2
H91C H 0.1571 0.5579 0.0981 0.071 Uiso 0.322(9) 1 calc R U P B 2
H91D H 0.0868 0.5532 0.0955 0.071 Uiso 0.322(9) 1 calc R U P B 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 2.095(2) . ?
Mn1 N3 2.126(2) . ?
Mn1 N4 2.149(2) . ?
Mn1 N2 2.165(2) . ?
Mn1 N1 2.347(2) . ?
O1 H5 0.867(18) . ?
O1 H7 0.80(4) . ?
N1 C40 1.476(3) . ?
N1 C30 1.477(3) . ?
N1 C20 1.479(3) . ?
N2 C21 1.367(3) . ?
N2 C24 1.385(3) . ?
N2 K1 3.364(2) . ?
N3 C31 1.362(3) . ?
N3 C34 1.385(3) . ?
N4 C41 1.370(3) . ?
N4 C44 1.390(4) . ?
N6 C35 1.274(4) . ?
N6 C60B 1.469(8) . ?
N6 C60 1.489(5) . ?
N6 K1 2.913(3) 4_566 ?
C20 C21 1.501(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.388(4) . ?
C21 K1 3.383(3) . ?
C22 C23 1.398(4) . ?
C22 K1 3.277(3) . ?
C22 H22A 1.0000 . ?
C23 C24 1.398(4) . ?
C23 K1 3.154(3) . ?
C23 H23A 1.0000 . ?
C24 C25 1.438(4) . ?
C24 K1 3.207(3) . ?
C25 N5 1.281(4) . ?
C25 H25A 0.9500 . ?
C30 C31 1.502(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.388(4) . ?
C32 C33 1.396(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(4) . ?
C33 K1 3.440(3) 4_566 ?
C33 H33A 0.9500 . ?
C34 C35 1.438(4) . ?
C35 K1 3.539(3) 4_566 ?
C35 H35A 0.9500 . ?
C40 C41 1.503(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.391(4) . ?
C42 C43 1.392(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.400(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.421(4) . ?
C45 N7 1.282(4) . ?
C45 H45A 0.9500 . ?
N5 C50 1.464(3) . ?
C50 C55 1.516(4) . ?
C50 C51 1.519(4) . ?
C50 H50A 1.0000 . ?
C51 C52 1.535(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.520(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.514(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C61 1.483(7) . ?
C60 C65 1.530(6) . ?
C60 H60 1.0000 . ?
C61 C62 1.533(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.524(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.508(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.549(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C60B C61B 1.489(9) . ?
C60B C65B 1.528(10) . ?
C60B H60B 1.0000 . ?
C61B C62B 1.540(9) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.520(11) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.511(10) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.552(10) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
N7 C70 1.477(4) . ?
C70 C75 1.485(5) . ?
C70 C71 1.516(4) . ?
C70 H70A 1.0000 . ?
C71 C72 1.531(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.484(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.532(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.529(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
K1 O2B 2.682(6) . ?
K1 O2 2.685(4) . ?
K1 O4B 2.717(7) . ?
K1 O3B 2.732(5) . ?
K1 O3 2.757(5) . ?
K1 O4 2.757(4) . ?
K1 N6 2.913(3) 4_565 ?
O2 C83 1.407(6) . ?
O2 C80 1.420(6) . ?
C80 C81 1.496(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.512(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.521(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
O2B C83B 1.397(8) . ?
O2B C80B 1.412(8) . ?
C80B C81B 1.496(10) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B C82B 1.504(11) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82B C83B 1.515(10) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
O3 C87 1.417(6) . ?
O3 C84 1.419(7) . ?
C84 C85 1.491(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.507(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.518(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
O3B C87B 1.407(7) . ?
O3B C84B 1.425(7) . ?
C84B C85B 1.497(8) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85B C86B 1.518(10) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C86B C87B 1.524(8) . ?
C86B H86C 0.9900 . ?
C86B H86D 0.9900 . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
O4 C88 1.432(7) . ?
O4 C91 1.447(6) . ?
C88 C89 1.507(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.477(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.511(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O4B C88B 1.416(9) . ?
O4B C91B 1.446(8) . ?
C88B C89B 1.495(12) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
C89B C90B 1.470(12) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90B C91B 1.514(10) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?

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 N3 105.26(8) . . ?
O1 Mn1 N4 100.75(8) . . ?
N3 Mn1 N4 117.74(8) . . ?
O1 Mn1 N2 102.22(8) . . ?
N3 Mn1 N2 110.12(8) . . ?
N4 Mn1 N2 118.02(8) . . ?
O1 Mn1 N1 177.33(8) . . ?
N3 Mn1 N1 77.21(8) . . ?
N4 Mn1 N1 77.07(8) . . ?
N2 Mn1 N1 77.65(8) . . ?
Mn1 O1 H5 103(2) . . ?
Mn1 O1 H7 105(3) . . ?
H5 O1 H7 119(4) . . ?
C40 N1 C30 112.6(2) . . ?
C40 N1 C20 113.0(2) . . ?
C30 N1 C20 113.1(2) . . ?
C40 N1 Mn1 106.62(15) . . ?
C30 N1 Mn1 106.68(15) . . ?
C20 N1 Mn1 104.13(15) . . ?
C21 N2 C24 105.7(2) . . ?
C21 N2 Mn1 113.18(17) . . ?
C24 N2 Mn1 135.75(17) . . ?
C21 N2 K1 79.09(14) . . ?
C24 N2 K1 71.57(14) . . ?
Mn1 N2 K1 134.94(9) . . ?
C31 N3 C34 106.5(2) . . ?
C31 N3 Mn1 116.04(17) . . ?
C34 N3 Mn1 135.96(18) . . ?
C41 N4 C44 105.3(2) . . ?
C41 N4 Mn1 115.39(17) . . ?
C44 N4 Mn1 138.70(17) . . ?
C35 N6 C60B 113.7(7) . . ?
C35 N6 C60 115.8(4) . . ?
C35 N6 K1 109.00(19) . 4_566 ?
C60B N6 K1 129.7(7) . 4_566 ?
C60 N6 K1 122.7(3) . 4_566 ?
N1 C20 C21 109.7(2) . . ?
N1 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N2 C21 C22 111.4(2) . . ?
N2 C21 C20 118.8(2) . . ?
C22 C21 C20 129.7(2) . . ?
N2 C21 K1 77.54(14) . . ?
C22 C21 K1 73.73(16) . . ?
C20 C21 K1 118.27(17) . . ?
C21 C22 C23 106.0(2) . . ?
C21 C22 K1 82.28(17) . . ?
C23 C22 K1 72.59(17) . . ?
C21 C22 H22A 125.6 . . ?
C23 C22 H22A 125.6 . . ?
K1 C22 H22A 125.6 . . ?
C24 C23 C22 107.1(3) . . ?
C24 C23 K1 79.43(17) . . ?
C22 C23 K1 82.39(18) . . ?
C24 C23 H23A 124.2 . . ?
C22 C23 H23A 124.2 . . ?
K1 C23 H23A 124.2 . . ?
N2 C24 C23 109.7(2) . . ?
N2 C24 C25 125.3(2) . . ?
C23 C24 C25 125.0(3) . . ?
N2 C24 K1 84.25(15) . . ?
C23 C24 K1 75.20(16) . . ?
C25 C24 K1 108.96(17) . . ?
N5 C25 C24 127.6(3) . . ?
N5 C25 H25A 116.2 . . ?
C24 C25 H25A 116.2 . . ?
N1 C30 C31 110.6(2) . . ?
N1 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N3 C31 C32 110.6(2) . . ?
N3 C31 C30 118.7(2) . . ?
C32 C31 C30 130.5(2) . . ?
C31 C32 C33 106.7(2) . . ?
C31 C32 H32A 126.7 . . ?
C33 C32 H32A 126.7 . . ?
C34 C33 C32 106.9(2) . . ?
C34 C33 K1 87.97(16) . 4_566 ?
C32 C33 K1 139.17(18) . 4_566 ?
C34 C33 H33A 126.5 . . ?
C32 C33 H33A 126.5 . . ?
K1 C33 H33A 52.7 4_566 . ?
N3 C34 C33 109.4(2) . . ?
N3 C34 C35 118.5(2) . . ?
C33 C34 C35 132.1(3) . . ?
N6 C35 C34 126.1(3) . . ?
N6 C35 K1 51.10(16) . 4_566 ?
C34 C35 K1 83.51(16) . 4_566 ?
N6 C35 H35A 117.0 . . ?
C34 C35 H35A 117.0 . . ?
K1 C35 H35A 144.8 4_566 . ?
N1 C40 C41 110.8(2) . . ?
N1 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
N4 C41 C42 111.6(2) . . ?
N4 C41 C40 119.2(2) . . ?
C42 C41 C40 129.0(2) . . ?
C41 C42 C43 106.1(2) . . ?
C41 C42 H42A 127.0 . . ?
C43 C42 H42A 127.0 . . ?
C42 C43 C44 107.3(3) . . ?
C42 C43 H43A 126.3 . . ?
C44 C43 H43A 126.3 . . ?
N4 C44 C43 109.7(2) . . ?
N4 C44 C45 126.6(2) . . ?
C43 C44 C45 123.5(3) . . ?
N7 C45 C44 128.4(3) . . ?
N7 C45 H45A 115.8 . . ?
C44 C45 H45A 115.8 . . ?
C25 N5 C50 117.4(2) . . ?
N5 C50 C55 110.5(2) . . ?
N5 C50 C51 110.1(2) . . ?
C55 C50 C51 110.2(3) . . ?
N5 C50 H50A 108.7 . . ?
C55 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C50 C51 C52 112.0(3) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 110.9(3) . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 111.0(3) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 110.3(3) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C50 C55 C54 111.2(3) . . ?
C50 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C50 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C61 C60 N6 113.4(5) . . ?
C61 C60 C65 110.5(5) . . ?
N6 C60 C65 109.7(4) . . ?
C61 C60 H60 107.7 . . ?
N6 C60 H60 107.7 . . ?
C65 C60 H60 107.7 . . ?
C60 C61 C62 113.7(4) . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 110.6(5) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 109.9(5) . . ?
C64 C63 H63A 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C62 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C63 C64 C65 109.6(5) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C60 C65 C64 111.6(5) . . ?
C60 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
C60 C65 H65B 109.3 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 108.0 . . ?
N6 C60B C61B 107.4(10) . . ?
N6 C60B C65B 105.8(10) . . ?
C61B C60B C65B 109.7(11) . . ?
N6 C60B H60B 111.3 . . ?
C61B C60B H60B 111.3 . . ?
C65B C60B H60B 111.3 . . ?
C60B C61B C62B 109.0(8) . . ?
C60B C61B H61C 109.9 . . ?
C62B C61B H61C 109.9 . . ?
C60B C61B H61D 109.9 . . ?
C62B C61B H61D 109.9 . . ?
H61C C61B H61D 108.3 . . ?
C63B C62B C61B 111.6(10) . . ?
C63B C62B H62C 109.3 . . ?
C61B C62B H62C 109.3 . . ?
C63B C62B H62D 109.3 . . ?
C61B C62B H62D 109.3 . . ?
H62C C62B H62D 108.0 . . ?
C64B C63B C62B 113.5(10) . . ?
C64B C63B H63C 108.9 . . ?
C62B C63B H63C 108.9 . . ?
C64B C63B H63D 108.9 . . ?
C62B C63B H63D 108.9 . . ?
H63C C63B H63D 107.7 . . ?
C63B C64B C65B 109.5(10) . . ?
C63B C64B H64C 109.8 . . ?
C65B C64B H64C 109.8 . . ?
C63B C64B H64D 109.8 . . ?
C65B C64B H64D 109.8 . . ?
H64C C64B H64D 108.2 . . ?
C60B C65B C64B 109.1(9) . . ?
C60B C65B H65C 109.9 . . ?
C64B C65B H65C 109.9 . . ?
C60B C65B H65D 109.9 . . ?
C64B C65B H65D 109.9 . . ?
H65C C65B H65D 108.3 . . ?
C45 N7 C70 116.4(3) . . ?
N7 C70 C75 110.6(3) . . ?
N7 C70 C71 108.9(2) . . ?
C75 C70 C71 111.2(3) . . ?
N7 C70 H70A 108.7 . . ?
C75 C70 H70A 108.7 . . ?
C71 C70 H70A 108.7 . . ?
C70 C71 C72 111.1(3) . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C73 C72 C71 111.5(3) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 108.0 . . ?
C72 C73 C74 111.3(3) . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73B 109.4 . . ?
C74 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 110.0(3) . . ?
C75 C74 H74A 109.7 . . ?
C73 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C70 C75 C74 111.4(3) . . ?
C70 C75 H75A 109.3 . . ?
C74 C75 H75A 109.3 . . ?
C70 C75 H75B 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
O2B K1 O4B 91.4(5) . . ?
O2B K1 O3B 156.9(7) . . ?
O4B K1 O3B 91.6(4) . . ?
O2 K1 O3 152.6(5) . . ?
O2 K1 O4 98.3(2) . . ?
O3 K1 O4 79.7(3) . . ?
O2B K1 N6 84.6(6) . 4_565 ?
O2 K1 N6 80.6(3) . 4_565 ?
O4B K1 N6 142.0(3) . 4_565 ?
O3B K1 N6 79.0(3) . 4_565 ?
O3 K1 N6 81.7(3) . 4_565 ?
O4 K1 N6 134.37(14) . 4_565 ?
O2B K1 C23 79.9(6) . . ?
O2 K1 C23 79.3(3) . . ?
O4B K1 C23 112.5(3) . . ?
O3B K1 C23 119.8(3) . . ?
O3 K1 C23 125.3(3) . . ?
O4 K1 C23 120.78(15) . . ?
N6 K1 C23 103.98(8) 4_565 . ?
O2B K1 C24 104.6(6) . . ?
O2 K1 C24 104.4(3) . . ?
O4B K1 C24 106.1(3) . . ?
O3B K1 C24 96.5(3) . . ?
O3 K1 C24 101.4(3) . . ?
O4 K1 C24 112.82(14) . . ?
N6 K1 C24 111.52(7) 4_565 . ?
C23 K1 C24 25.37(7) . . ?
O2B K1 C22 67.8(7) . . ?
O2 K1 C22 69.0(4) . . ?
O4B K1 C22 90.3(3) . . ?
O3B K1 C22 135.1(3) . . ?
O3 K1 C22 138.4(3) . . ?
O4 K1 C22 98.71(15) . . ?
N6 K1 C22 122.23(8) 4_565 . ?
C23 K1 C22 25.02(7) . . ?
C24 K1 C22 40.58(7) . . ?
O2B K1 N2 107.1(7) . . ?
O2 K1 N2 108.7(4) . . ?
O4B K1 N2 82.0(3) . . ?
O3B K1 N2 96.0(3) . . ?
O3 K1 N2 98.5(3) . . ?
O4 K1 N2 88.66(13) . . ?
N6 K1 N2 135.30(7) 4_565 . ?
C23 K1 N2 40.69(6) . . ?
C24 K1 N2 24.18(6) . . ?
C22 K1 N2 40.06(6) . . ?
O2B K1 C21 85.5(7) . . ?
O2 K1 C21 87.8(4) . . ?
O4B K1 C21 73.2(3) . . ?
O3B K1 C21 117.3(3) . . ?
O3 K1 C21 118.5(3) . . ?
O4 K1 C21 81.34(14) . . ?
N6 K1 C21 143.51(7) 4_565 . ?
C23 K1 C21 39.62(7) . . ?
C24 K1 C21 38.76(7) . . ?
C22 K1 C21 23.99(7) . . ?
N2 K1 C21 23.37(6) . . ?
C83 O2 C80 104.8(5) . . ?
C83 O2 K1 127.6(5) . . ?
C80 O2 K1 127.3(5) . . ?
O2 C80 C81 105.8(6) . . ?
O2 C80 H80A 110.6 . . ?
C81 C80 H80A 110.6 . . ?
O2 C80 H80B 110.6 . . ?
C81 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
C80 C81 C82 102.7(5) . . ?
C80 C81 H81A 111.2 . . ?
C82 C81 H81A 111.2 . . ?
C80 C81 H81B 111.2 . . ?
C82 C81 H81B 111.2 . . ?
H81A C81 H81B 109.1 . . ?
C81 C82 C83 104.5(5) . . ?
C81 C82 H82A 110.9 . . ?
C83 C82 H82A 110.9 . . ?
C81 C82 H82B 110.9 . . ?
C83 C82 H82B 110.9 . . ?
H82A C82 H82B 108.9 . . ?
O2 C83 C82 106.6(6) . . ?
O2 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
O2 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C83B O2B C80B 108.1(8) . . ?
C83B O2B K1 114.2(9) . . ?
C80B O2B K1 136.6(9) . . ?
O2B C80B C81B 105.6(9) . . ?
O2B C80B H80C 110.6 . . ?
C81B C80B H80C 110.6 . . ?
O2B C80B H80D 110.6 . . ?
C81B C80B H80D 110.6 . . ?
H80C C80B H80D 108.8 . . ?
C80B C81B C82B 102.5(7) . . ?
C80B C81B H81C 111.3 . . ?
C82B C81B H81C 111.3 . . ?
C80B C81B H81D 111.3 . . ?
C82B C81B H81D 111.3 . . ?
H81C C81B H81D 109.2 . . ?
C81B C82B C83B 106.9(7) . . ?
C81B C82B H82C 110.3 . . ?
C83B C82B H82C 110.3 . . ?
C81B C82B H82D 110.3 . . ?
C83B C82B H82D 110.3 . . ?
H82C C82B H82D 108.6 . . ?
O2B C83B C82B 103.8(8) . . ?
O2B C83B H83C 111.0 . . ?
C82B C83B H83C 111.0 . . ?
O2B C83B H83D 111.0 . . ?
C82B C83B H83D 111.0 . . ?
H83C C83B H83D 109.0 . . ?
C87 O3 C84 104.6(5) . . ?
C87 O3 K1 134.4(7) . . ?
C84 O3 K1 120.9(6) . . ?
O3 C84 C85 107.8(6) . . ?
O3 C84 H84A 110.2 . . ?
C85 C84 H84A 110.2 . . ?
O3 C84 H84B 110.2 . . ?
C85 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
C84 C85 C86 104.8(5) . . ?
C84 C85 H85A 110.8 . . ?
C86 C85 H85A 110.8 . . ?
C84 C85 H85B 110.8 . . ?
C86 C85 H85B 110.8 . . ?
H85A C85 H85B 108.9 . . ?
C85 C86 C87 103.5(6) . . ?
C85 C86 H86A 111.1 . . ?
C87 C86 H86A 111.1 . . ?
C85 C86 H86B 111.1 . . ?
C87 C86 H86B 111.1 . . ?
H86A C86 H86B 109.0 . . ?
O3 C87 C86 108.0(6) . . ?
O3 C87 H87A 110.1 . . ?
C86 C87 H87A 110.1 . . ?
O3 C87 H87B 110.1 . . ?
C86 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C87B O3B C84B 108.1(6) . . ?
C87B O3B K1 131.8(8) . . ?
C84B O3B K1 120.1(7) . . ?
O3B C84B C85B 103.2(6) . . ?
O3B C84B H84C 111.1 . . ?
C85B C84B H84C 111.1 . . ?
O3B C84B H84D 111.1 . . ?
C85B C84B H84D 111.1 . . ?
H84C C84B H84D 109.1 . . ?
C84B C85B C86B 101.9(7) . . ?
C84B C85B H85C 111.4 . . ?
C86B C85B H85C 111.4 . . ?
C84B C85B H85D 111.4 . . ?
C86B C85B H85D 111.4 . . ?
H85C C85B H85D 109.3 . . ?
C85B C86B C87B 102.6(8) . . ?
C85B C86B H86C 111.2 . . ?
C87B C86B H86C 111.2 . . ?
C85B C86B H86D 111.2 . . ?
C87B C86B H86D 111.2 . . ?
H86C C86B H86D 109.2 . . ?
O3B C87B C86B 107.4(6) . . ?
O3B C87B H87C 110.2 . . ?
C86B C87B H87C 110.2 . . ?
O3B C87B H87D 110.2 . . ?
C86B C87B H87D 110.2 . . ?
H87C C87B H87D 108.5 . . ?
C88 O4 C91 107.3(5) . . ?
C88 O4 K1 132.3(4) . . ?
C91 O4 K1 111.5(6) . . ?
O4 C88 C89 109.4(5) . . ?
O4 C88 H88A 109.8 . . ?
C89 C88 H88A 109.8 . . ?
O4 C88 H88B 109.8 . . ?
C89 C88 H88B 109.8 . . ?
H88A C88 H88B 108.2 . . ?
C90 C89 C88 102.3(5) . . ?
C90 C89 H89A 111.3 . . ?
C88 C89 H89A 111.3 . . ?
C90 C89 H89B 111.3 . . ?
C88 C89 H89B 111.3 . . ?
H89A C89 H89B 109.2 . . ?
C89 C90 C91 104.7(6) . . ?
C89 C90 H90A 110.8 . . ?
C91 C90 H90A 110.8 . . ?
C89 C90 H90B 110.8 . . ?
C91 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
O4 C91 C90 104.3(5) . . ?
O4 C91 H91A 110.9 . . ?
C90 C91 H91A 110.9 . . ?
O4 C91 H91B 110.9 . . ?
C90 C91 H91B 110.9 . . ?
H91A C91 H91B 108.9 . . ?
C88B O4B C91B 109.6(8) . . ?
C88B O4B K1 113.5(8) . . ?
C91B O4B K1 113.6(17) . . ?
O4B C88B C89B 107.7(8) . . ?
O4B C88B H88C 110.2 . . ?
C89B C88B H88C 110.2 . . ?
O4B C88B H88D 110.2 . . ?
C89B C88B H88D 110.2 . . ?
H88C C88B H88D 108.5 . . ?
C90B C89B C88B 105.2(8) . . ?
C90B C89B H89C 110.7 . . ?
C88B C89B H89C 110.7 . . ?
C90B C89B H89D 110.7 . . ?
C88B C89B H89D 110.7 . . ?
H89C C89B H89D 108.8 . . ?
C89B C90B C91B 104.6(9) . . ?
C89B C90B H90C 110.8 . . ?
C91B C90B H90C 110.8 . . ?
C89B C90B H90D 110.8 . . ?
C91B C90B H90D 110.8 . . ?
H90C C90B H90D 108.9 . . ?
O4B C91B C90B 103.9(9) . . ?
O4B C91B H91C 111.0 . . ?
C90B C91B H91C 111.0 . . ?
O4B C91B H91D 111.0 . . ?
C90B C91B H91D 111.0 . . ?
H91C C91B H91D 109.0 . . ?

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
O1 H5 N5 0.867(18) 1.88(2) 2.734(3) 169(3) .
O1 H7 N7 0.80(4) 1.85(4) 2.642(3) 172(4) .

_refine_diff_density_max         0.788
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0730
1.00 0.00 0.00 0.0860
0.00 -1.00 -1.00 0.1530
0.00 1.00 1.00 0.1690
-2.00 0.00 1.00 0.0810
2.00 0.00 -1.00 0.0670
0.00 0.00 -1.00 0.0410
0.00 0.00 1.00 0.0690
0.00 2.00 -1.00 0.1670
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    'Air-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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_cc54cas
_database_code_depnum_ccdc_archive 'CCDC 1031031'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H51 Mn N7 O, C4 H8 O'
_chemical_formula_sum            'C40 H59 Mn N7 O2'
_chemical_formula_structural     'C40 H59 Mn N7 O2'
_chemical_formula_weight         724.88

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.7762(4)
_cell_length_b                   9.2337(4)
_cell_length_c                   42.2828(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.193(3)
_cell_angle_gamma                90
_cell_volume                     3816.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    3863
_cell_measurement_theta_min      4.18
_cell_measurement_theta_max      66.67
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.16
_exptl_crystal_id                cc54cas

_exptl_crystal_preparation       
; 
The data crystal was mounted using Paratone-N oil to a 
0.3 mm cryo-loop (Hampton Research) with the (-1, 2, -2) 
scattering planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    3.150
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5370
_exptl_absorpt_correction_T_max  0.6891
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013).  Seventeen 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) before using 
SAINT/SADABS v2012/1 (Bruker, 2012) to sort, merge, and scale 
the combined data.  No decay correction was applied. 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_id  cc54cas
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6616

_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         67.510
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             6616
_reflns_number_gt                5758
_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       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2008).  Systematic 
conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The final difference 
Fourier map had no other significant features.  A final analysis of 
variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.8801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6616
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0964
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.07379(3) 0.81003(3) 0.14835(2) 0.02091(9) Uani 1 1 d . . . . .
O1 O 0.17877(13) 0.69894(13) 0.11410(3) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.149(2) 0.735(3) 0.0989(5) 0.036 Uiso 1 1 d . U . . .
N1 N -0.03412(15) 0.92036(16) 0.19106(3) 0.0235(3) Uani 1 1 d . . . . .
N2 N -0.00050(15) 0.62599(16) 0.17557(3) 0.0249(3) Uani 1 1 d . . . . .
N3 N 0.23459(14) 0.93996(16) 0.16967(3) 0.0236(3) Uani 1 1 d . . . . .
N4 N -0.07493(14) 0.94596(16) 0.12577(3) 0.0233(3) Uani 1 1 d . . . . .
N5 N 0.10411(16) 0.42776(17) 0.12451(4) 0.0272(3) Uani 1 1 d . . . . .
H5 H 0.135(2) 0.518(3) 0.1214(5) 0.041 Uiso 1 1 d . U . . .
N6 N 0.42624(16) 0.78088(17) 0.12677(4) 0.0265(3) Uani 1 1 d . . . . .
H6 H 0.337(2) 0.751(3) 0.1231(5) 0.040 Uiso 1 1 d . U . . .
N7 N 0.06680(15) 0.87536(17) 0.06509(3) 0.0273(3) Uani 1 1 d . . . . .
C20 C -0.03708(19) 0.8107(2) 0.21641(4) 0.0270(4) Uani 1 1 d . . . . .
H20A H -0.1096 0.8351 0.2318 0.032 Uiso 1 1 calc R U . . .
H20B H 0.0517 0.8100 0.2277 0.032 Uiso 1 1 calc R U . . .
C21 C -0.06408(18) 0.6641(2) 0.20262(4) 0.0255(4) Uani 1 1 d . . . . .
C22 C -0.1417(2) 0.5492(2) 0.21485(5) 0.0310(4) Uani 1 1 d . . . . .
H22A H -0.1963 0.5507 0.2334 0.037 Uiso 1 1 calc R U . . .
C23 C -0.1231(2) 0.4339(2) 0.19467(5) 0.0314(4) Uani 1 1 d . . . . .
H23A H -0.1618 0.3400 0.1967 0.038 Uiso 1 1 calc R U . . .
C24 C -0.03537(19) 0.4819(2) 0.17043(4) 0.0271(4) Uani 1 1 d . . . . .
C25 C 0.01847(19) 0.3927(2) 0.14663(4) 0.0281(4) Uani 1 1 d . . . . .
H25A H -0.0114 0.2948 0.1467 0.034 Uiso 1 1 calc R U . . .
C30 C 0.04404(18) 1.0512(2) 0.19957(4) 0.0254(4) Uani 1 1 d . . . . .
H30A H 0.0345 1.0697 0.2225 0.030 Uiso 1 1 calc R U . . .
H30B H 0.0057 1.1355 0.1881 0.030 Uiso 1 1 calc R U . . .
C31 C 0.19291(18) 1.03598(19) 0.19163(4) 0.0238(4) Uani 1 1 d . . . . .
C32 C 0.30272(19) 1.1176(2) 0.20346(4) 0.0283(4) Uani 1 1 d . . . . .
H32A H 0.2986 1.1917 0.2190 0.034 Uiso 1 1 calc R U . . .
C33 C 0.41823(19) 1.0688(2) 0.18796(4) 0.0296(4) Uani 1 1 d . . . . .
H33A H 0.5092 1.1025 0.1909 0.036 Uiso 1 1 calc R U . . .
C34 C 0.37521(18) 0.9596(2) 0.16699(4) 0.0255(4) Uani 1 1 d . . . . .
C35 C 0.46179(18) 0.8806(2) 0.14672(4) 0.0266(4) Uani 1 1 d . . . . .
H35A H 0.5565 0.9029 0.1478 0.032 Uiso 1 1 calc R U . . .
C40 C -0.17238(18) 0.9569(2) 0.17945(4) 0.0255(4) Uani 1 1 d . . . . .
H40A H -0.2135 1.0318 0.1932 0.031 Uiso 1 1 calc R U . . .
H40B H -0.2314 0.8698 0.1801 0.031 Uiso 1 1 calc R U . . .
C41 C -0.16365(17) 1.01222(19) 0.14607(4) 0.0228(4) Uani 1 1 d . . . . .
C42 C -0.23660(18) 1.1210(2) 0.13098(4) 0.0264(4) Uani 1 1 d . . . . .
H42A H -0.3037 1.1824 0.1401 0.032 Uiso 1 1 calc R U . . .
C43 C -0.19144(19) 1.1223(2) 0.09962(4) 0.0278(4) Uani 1 1 d . . . . .
H43A H -0.2223 1.1847 0.0832 0.033 Uiso 1 1 calc R U . . .
C44 C -0.09249(18) 1.0142(2) 0.09704(4) 0.0242(4) Uani 1 1 d . . . . .
C45 C -0.02145(18) 0.9758(2) 0.06838(4) 0.0249(4) Uani 1 1 d . . . . .
H45A H -0.0427 1.0310 0.0501 0.030 Uiso 1 1 calc R U . . .
C50 C 0.16828(19) 0.31989(19) 0.10396(4) 0.0270(4) Uani 1 1 d . . . . .
H50A H 0.1125 0.2291 0.1045 0.032 Uiso 1 1 calc R U . . .
C51 C 0.1712(2) 0.3764(2) 0.07015(5) 0.0361(5) Uani 1 1 d . . . . .
H51A H 0.2175 0.4717 0.0697 0.043 Uiso 1 1 calc R U . . .
H51B H 0.0763 0.3901 0.0625 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2460(2) 0.2716(2) 0.04820(5) 0.0407(5) Uani 1 1 d . . . . .
H52A H 0.1934 0.1803 0.0466 0.049 Uiso 1 1 calc R U . . .
H52B H 0.2520 0.3145 0.0268 0.049 Uiso 1 1 calc R U . . .
C53 C 0.3887(2) 0.2389(3) 0.06031(6) 0.0467(6) Uani 1 1 d . . . . .
H53A H 0.4445 0.3284 0.0599 0.056 Uiso 1 1 calc R U . . .
H53B H 0.4327 0.1668 0.0463 0.056 Uiso 1 1 calc R U . . .
C54 C 0.3839(2) 0.1802(3) 0.09385(5) 0.0453(6) Uani 1 1 d . . . . .
H54A H 0.4783 0.1635 0.1016 0.054 Uiso 1 1 calc R U . . .
H54B H 0.3352 0.0863 0.0940 0.054 Uiso 1 1 calc R U . . .
C55 C 0.3112(2) 0.2861(2) 0.11585(5) 0.0362(5) Uani 1 1 d . . . . .
H55A H 0.3057 0.2437 0.1373 0.043 Uiso 1 1 calc R U . . .
H55B H 0.3648 0.3769 0.1173 0.043 Uiso 1 1 calc R U . . .
C60 C 0.52370(18) 0.7006(2) 0.10703(5) 0.0275(4) Uani 1 1 d . . . . .
H60A H 0.4685 0.6355 0.0931 0.033 Uiso 1 1 calc R U . . .
C61 C 0.6061(2) 0.7989(2) 0.08541(5) 0.0333(5) Uani 1 1 d . . . . .
H61A H 0.6639 0.8644 0.0983 0.040 Uiso 1 1 calc R U . . .
H61B H 0.5431 0.8592 0.0726 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6970(2) 0.7080(2) 0.06345(5) 0.0411(5) Uani 1 1 d . . . . .
H62A H 0.6386 0.6496 0.0491 0.049 Uiso 1 1 calc R U . . .
H62B H 0.7537 0.7731 0.0503 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7892(2) 0.6082(3) 0.08240(6) 0.0434(6) Uani 1 1 d . . . . .
H63A H 0.8548 0.6670 0.0948 0.052 Uiso 1 1 calc R U . . .
H63B H 0.8422 0.5464 0.0677 0.052 Uiso 1 1 calc R U . . .
C64 C 0.7076(2) 0.5129(2) 0.10461(5) 0.0396(5) Uani 1 1 d . . . . .
H64A H 0.7712 0.4536 0.1175 0.048 Uiso 1 1 calc R U . . .
H64B H 0.6493 0.4464 0.0921 0.048 Uiso 1 1 calc R U . . .
C65 C 0.6176(2) 0.6038(2) 0.12651(5) 0.0341(5) Uani 1 1 d . . . . .
H65A H 0.5621 0.5392 0.1400 0.041 Uiso 1 1 calc R U . . .
H65B H 0.6760 0.6642 0.1404 0.041 Uiso 1 1 calc R U . . .
C70 C 0.12464(19) 0.8513(2) 0.03362(4) 0.0281(4) Uani 1 1 d . . . . .
H70A H 0.0987 0.9335 0.0194 0.034 Uiso 1 1 calc R U . . .
C71 C 0.0682(2) 0.7106(2) 0.02020(5) 0.0325(4) Uani 1 1 d . . . . .
H71A H -0.0312 0.7219 0.0164 0.039 Uiso 1 1 calc R U . . .
H71B H 0.0807 0.6326 0.0360 0.039 Uiso 1 1 calc R U . . .
C72 C 0.1375(2) 0.6657(2) -0.01071(5) 0.0396(5) Uani 1 1 d . . . . .
H72A H 0.1038 0.5689 -0.0171 0.047 Uiso 1 1 calc R U . . .
H72B H 0.1125 0.7353 -0.0276 0.047 Uiso 1 1 calc R U . . .
C73 C 0.2921(2) 0.6609(3) -0.00736(6) 0.0461(6) Uani 1 1 d . . . . .
H73A H 0.3180 0.5823 0.0074 0.055 Uiso 1 1 calc R U . . .
H73B H 0.3335 0.6396 -0.0282 0.055 Uiso 1 1 calc R U . . .
C74 C 0.3469(2) 0.8040(3) 0.00493(5) 0.0444(6) Uani 1 1 d . . . . .
H74A H 0.3284 0.8812 -0.0107 0.053 Uiso 1 1 calc R U . . .
H74B H 0.4472 0.7969 0.0078 0.053 Uiso 1 1 calc R U . . .
C75 C 0.2802(2) 0.8432(2) 0.03631(5) 0.0365(5) Uani 1 1 d . . . . .
H75A H 0.3158 0.9379 0.0436 0.044 Uiso 1 1 calc R U . . .
H75B H 0.3052 0.7697 0.0524 0.044 Uiso 1 1 calc R U . . .
O8 O 0.73111(19) 0.1528(2) 0.24909(4) 0.0604(5) Uani 1 1 d . . . . .
C80 C 0.6200(3) 0.2471(3) 0.25650(6) 0.0538(6) Uani 1 1 d . . . . .
H80A H 0.5705 0.2757 0.2370 0.065 Uiso 1 1 calc R U . . .
H80B H 0.6540 0.3358 0.2671 0.065 Uiso 1 1 calc R U . . .
C81 C 0.5271(2) 0.1637(3) 0.27820(6) 0.0542(6) Uani 1 1 d . . . . .
H81A H 0.4591 0.1064 0.2661 0.065 Uiso 1 1 calc R U . . .
H81B H 0.4787 0.2288 0.2930 0.065 Uiso 1 1 calc R U . . .
C82 C 0.6275(3) 0.0666(3) 0.29544(6) 0.0538(6) Uani 1 1 d . . . . .
H82A H 0.6737 0.1185 0.3130 0.065 Uiso 1 1 calc R U . . .
H82B H 0.5822 -0.0211 0.3038 0.065 Uiso 1 1 calc R U . . .
C83 C 0.7257(3) 0.0300(3) 0.26935(6) 0.0494(6) Uani 1 1 d . . . . .
H83A H 0.8175 0.0089 0.2782 0.059 Uiso 1 1 calc R U . . .
H83B H 0.6934 -0.0561 0.2575 0.059 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 O1 2.0524(12) . ?
Mn1 N4 2.1427(15) . ?
Mn1 N3 2.1712(15) . ?
Mn1 N2 2.1784(15) . ?
Mn1 N1 2.3295(15) . ?
O1 H7 0.78(2) . ?
N1 C30 1.473(2) . ?
N1 C20 1.475(2) . ?
N1 C40 1.476(2) . ?
N2 C21 1.350(2) . ?
N2 C24 1.390(2) . ?
N3 C31 1.348(2) . ?
N3 C34 1.392(2) . ?
N4 C41 1.367(2) . ?
N4 C44 1.379(2) . ?
N5 C25 1.298(2) . ?
N5 C50 1.464(2) . ?
N5 H5 0.90(2) . ?
N6 C35 1.295(2) . ?
N6 C60 1.469(2) . ?
N6 H6 0.93(2) . ?
N7 C45 1.274(2) . ?
N7 C70 1.465(2) . ?
C20 C21 1.497(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.404(3) . ?
C22 C23 1.377(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.410(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.404(3) . ?
C25 H25A 0.9500 . ?
C30 C31 1.501(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.403(3) . ?
C32 C33 1.383(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.406(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.410(3) . ?
C35 H35A 0.9500 . ?
C40 C41 1.504(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.386(3) . ?
C42 C43 1.399(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.443(3) . ?
C45 H45A 0.9500 . ?
C50 C55 1.516(3) . ?
C50 C51 1.522(3) . ?
C50 H50A 1.0000 . ?
C51 C52 1.529(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.515(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.519(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.527(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C61 1.521(3) . ?
C60 C65 1.521(3) . ?
C60 H60A 1.0000 . ?
C61 C62 1.538(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.515(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.515(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.530(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 C71 1.521(3) . ?
C70 C75 1.526(3) . ?
C70 H70A 1.0000 . ?
C71 C72 1.531(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.518(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.517(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.524(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O8 C83 1.422(3) . ?
O8 C80 1.428(3) . ?
C80 C81 1.506(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.514(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.504(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?

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 N4 108.58(5) . . ?
O1 Mn1 N3 101.90(5) . . ?
N4 Mn1 N3 110.52(6) . . ?
O1 Mn1 N2 98.70(5) . . ?
N4 Mn1 N2 117.73(6) . . ?
N3 Mn1 N2 116.99(6) . . ?
O1 Mn1 N1 173.99(5) . . ?
N4 Mn1 N1 77.34(5) . . ?
N3 Mn1 N1 76.43(5) . . ?
N2 Mn1 N1 77.22(5) . . ?
Mn1 O1 H7 100.3(17) . . ?
C30 N1 C20 113.41(14) . . ?
C30 N1 C40 111.56(14) . . ?
C20 N1 C40 112.24(14) . . ?
C30 N1 Mn1 108.18(10) . . ?
C20 N1 Mn1 105.84(10) . . ?
C40 N1 Mn1 104.99(10) . . ?
C21 N2 C24 105.56(15) . . ?
C21 N2 Mn1 113.56(12) . . ?
C24 N2 Mn1 138.24(12) . . ?
C31 N3 C34 105.74(15) . . ?
C31 N3 Mn1 115.43(11) . . ?
C34 N3 Mn1 138.79(12) . . ?
C41 N4 C44 105.74(14) . . ?
C41 N4 Mn1 114.43(11) . . ?
C44 N4 Mn1 137.95(12) . . ?
C25 N5 C50 122.43(16) . . ?
C25 N5 H5 123.8(14) . . ?
C50 N5 H5 113.6(14) . . ?
C35 N6 C60 123.74(16) . . ?
C35 N6 H6 124.8(14) . . ?
C60 N6 H6 111.5(14) . . ?
C45 N7 C70 118.23(16) . . ?
N1 C20 C21 110.00(14) . . ?
N1 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N2 C21 C22 111.49(17) . . ?
N2 C21 C20 118.97(16) . . ?
C22 C21 C20 129.38(17) . . ?
C23 C22 C21 106.43(17) . . ?
C23 C22 H22A 126.8 . . ?
C21 C22 H22A 126.8 . . ?
C22 C23 C24 106.81(17) . . ?
C22 C23 H23A 126.6 . . ?
C24 C23 H23A 126.6 . . ?
N2 C24 C25 125.54(17) . . ?
N2 C24 C23 109.69(16) . . ?
C25 C24 C23 124.50(17) . . ?
N5 C25 C24 127.86(18) . . ?
N5 C25 H25A 116.1 . . ?
C24 C25 H25A 116.1 . . ?
N1 C30 C31 111.78(14) . . ?
N1 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
N1 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
N3 C31 C32 111.49(16) . . ?
N3 C31 C30 120.74(16) . . ?
C32 C31 C30 127.69(16) . . ?
C33 C32 C31 106.32(16) . . ?
C33 C32 H32A 126.8 . . ?
C31 C32 H32A 126.8 . . ?
C32 C33 C34 106.83(17) . . ?
C32 C33 H33A 126.6 . . ?
C34 C33 H33A 126.6 . . ?
N3 C34 C33 109.61(16) . . ?
N3 C34 C35 125.25(16) . . ?
C33 C34 C35 125.13(17) . . ?
N6 C35 C34 127.11(17) . . ?
N6 C35 H35A 116.4 . . ?
C34 C35 H35A 116.4 . . ?
N1 C40 C41 109.58(14) . . ?
N1 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
N1 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
N4 C41 C42 111.22(16) . . ?
N4 C41 C40 118.39(15) . . ?
C42 C41 C40 130.35(16) . . ?
C41 C42 C43 106.17(16) . . ?
C41 C42 H42A 126.9 . . ?
C43 C42 H42A 126.9 . . ?
C44 C43 C42 106.84(16) . . ?
C44 C43 H43A 126.6 . . ?
C42 C43 H43A 126.6 . . ?
N4 C44 C43 110.02(16) . . ?
N4 C44 C45 124.65(16) . . ?
C43 C44 C45 125.30(17) . . ?
N7 C45 C44 126.77(17) . . ?
N7 C45 H45A 116.6 . . ?
C44 C45 H45A 116.6 . . ?
N5 C50 C55 109.84(15) . . ?
N5 C50 C51 109.48(15) . . ?
C55 C50 C51 111.22(17) . . ?
N5 C50 H50A 108.8 . . ?
C55 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C50 C51 C52 111.33(17) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 111.29(18) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 110.82(18) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 110.88(19) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C50 C55 C54 111.11(17) . . ?
C50 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
C50 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N6 C60 C61 112.70(15) . . ?
N6 C60 C65 112.33(16) . . ?
C61 C60 C65 110.89(16) . . ?
N6 C60 H60A 106.8 . . ?
C61 C60 H60A 106.8 . . ?
C65 C60 H60A 106.8 . . ?
C60 C61 C62 110.19(17) . . ?
C60 C61 H61A 109.6 . . ?
C62 C61 H61A 109.6 . . ?
C60 C61 H61B 109.6 . . ?
C62 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C63 C62 C61 110.90(18) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.0 . . ?
C62 C63 C64 111.57(17) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 111.19(17) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C60 C65 C64 109.99(17) . . ?
C60 C65 H65A 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C60 C65 H65B 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
N7 C70 C71 109.14(15) . . ?
N7 C70 C75 109.10(15) . . ?
C71 C70 C75 110.22(16) . . ?
N7 C70 H70A 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C75 C70 H70A 109.5 . . ?
C70 C71 C72 112.88(16) . . ?
C70 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C73 C72 C71 111.79(17) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 110.95(19) . . ?
C74 C73 H73A 109.4 . . ?
C72 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
C72 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 C75 110.67(18) . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 C70 112.09(17) . . ?
C74 C75 H75A 109.2 . . ?
C70 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C70 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C83 O8 C80 108.93(19) . . ?
O8 C80 C81 106.4(2) . . ?
O8 C80 H80A 110.4 . . ?
C81 C80 H80A 110.4 . . ?
O8 C80 H80B 110.4 . . ?
C81 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C80 C81 C82 101.8(2) . . ?
C80 C81 H81A 111.4 . . ?
C82 C81 H81A 111.4 . . ?
C80 C81 H81B 111.4 . . ?
C82 C81 H81B 111.4 . . ?
H81A C81 H81B 109.3 . . ?
C83 C82 C81 101.2(2) . . ?
C83 C82 H82A 111.5 . . ?
C81 C82 H82A 111.5 . . ?
C83 C82 H82B 111.5 . . ?
C81 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
O8 C83 C82 106.7(2) . . ?
O8 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
O8 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?

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
O1 H7 N7 0.78(2) 2.09(2) 2.851(2) 166(2) .
N5 H5 O1 0.90(2) 1.75(2) 2.646(2) 174(2) .
N6 H6 O1 0.93(2) 1.66(2) 2.5892(19) 176(2) .

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-3


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

_chemical_properties_physical    'Air-sensitive, Hygroscopic, Oxygen-sensitive'
####################################################################### 
# 
# 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_cm90cas
_database_code_depnum_ccdc_archive 'CCDC 1031032'
_audit_update_record             
;
2014-10-24 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014

_chemical_name_systematic        
; 
? 
;


_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H51 F3 Mn N7 O3 S, C F3 O3 S, C4 H8 O'
_chemical_formula_sum            'C42 H59 F6 Mn N7 O7 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         1007.02

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   10.6932(11)
_cell_length_b                   16.2784(17)
_cell_length_c                   27.670(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4816.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    9001
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.09
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             2108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.42
_exptl_crystal_id                cm90c

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1, 4, 4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_absorpt_coefficient_mu    0.438
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8651
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'

_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2013). 
Four frame series were integrated and filtered for 
statistical outliers using SAINT (Bruker, 2013) then corrected for 
absorption by integration using SHELXTL/XPREP V2013/3 (Bruker, 2013) 
before using SADABS v2012/1 (Bruker, 2012) to sort, 
merge, and scale the combined data.  Combined unit cell parameters were determin 
components using SAINT (Bruker, 2013).  No decay correction was applied. 
;

_diffrn_ambient_temperature      171(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cm90c
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10636

_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.451
_diffrn_reflns_theta_max         27.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10636
_reflns_number_gt                10080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 V2013.10-0 (Bruker, 2013)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_molecular_graphics    
; 
SHELXTL v2013-4 (Bruker, 2013), CrystalMaker v2.7.3 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2008). 
Systematic conditions suggested the unambiguous space group. 
The space group choice was confirmed by successful convergence of the 
full-matrix least-squares refinement on F².  The 
final difference map had no other significant features.  A final analysis 
of variance between observed and calculated structure factors showed little 
dependence on amplitude and resolution. 
 
For the data crystal, mean I/σ(I) was less than 1 for reflections beyond 
0.86 Å resolution.  Reflections between 1 and 0.78Å resolution were used 
for least-squares refinement to improve the data-to-variable ratio at the 
expense of agreement factors. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+0.9507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4369 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.002(4)
_chemical_absolute_configuration ?
_chemical_compound_source        ?

_refine_ls_number_reflns         10636
_refine_ls_number_parameters     698
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.81746(3) 0.59432(2) 0.86698(2) 0.02113(7) Uani 1 1 d . . . . .
N1 N 0.60030(16) 0.58700(11) 0.85754(6) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.78866(16) 0.59014(12) 0.79121(6) 0.0256(3) Uani 1 1 d . . . . .
N3 N 0.75941(17) 0.71340(11) 0.89007(7) 0.0248(4) Uani 1 1 d . . . . .
N4 N 0.76589(17) 0.48318(11) 0.90379(6) 0.0240(4) Uani 1 1 d . . . . .
N5 N 1.05912(19) 0.66103(12) 0.72313(8) 0.0315(4) Uani 1 1 d . . . . .
H5 H 1.049(3) 0.6417(19) 0.6937(12) 0.047 Uiso 1 1 d . U . . .
N6 N 0.99830(19) 0.85861(12) 0.93002(8) 0.0321(4) Uani 1 1 d . . . . .
H6 H 0.955(3) 0.903(2) 0.9376(11) 0.048 Uiso 1 1 d . U . . .
N7 N 1.00840(19) 0.32750(12) 0.92338(7) 0.0287(4) Uani 1 1 d D . . . .
H7 H 0.966(3) 0.2871(19) 0.9341(11) 0.043 Uiso 1 1 d . U . . .
C20 C 0.5764(2) 0.54291(14) 0.81172(8) 0.0281(4) Uani 1 1 d . . . . .
H20A H 0.4943 0.5597 0.7985 0.034 Uiso 1 1 calc R U . . .
H20B H 0.5740 0.4830 0.8178 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6782(2) 0.56229(13) 0.77558(8) 0.0274(4) Uani 1 1 d . . . . .
C22 C 0.6782(3) 0.55282(16) 0.72483(8) 0.0372(5) Uani 1 1 d . . . . .
H22A H 0.6110 0.5337 0.7054 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7949(2) 0.57682(14) 0.70895(8) 0.0359(5) Uani 1 1 d . . . . .
H23A H 0.8237 0.5771 0.6765 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8630(2) 0.60085(14) 0.75018(7) 0.0285(4) Uani 1 1 d . . . . .
C25 C 0.9754(2) 0.64330(13) 0.75591(8) 0.0291(5) Uani 1 1 d . . . . .
H25A H 0.9934 0.6617 0.7877 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5539(2) 0.67244(14) 0.85648(8) 0.0292(5) Uani 1 1 d . . . . .
H30A H 0.4675 0.6742 0.8693 0.035 Uiso 1 1 calc R U . . .
H30B H 0.5519 0.6923 0.8227 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6360(2) 0.72770(13) 0.88608(8) 0.0267(4) Uani 1 1 d . . . . .
C32 C 0.6041(2) 0.80448(14) 0.90668(9) 0.0352(5) Uani 1 1 d . . . . .
H32A H 0.5227 0.8274 0.9092 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7141(2) 0.83941(14) 0.92240(9) 0.0338(5) Uani 1 1 d . . . . .
H33A H 0.7233 0.8916 0.9374 0.041 Uiso 1 1 calc R U . . .
C34 C 0.8100(2) 0.78316(13) 0.91202(7) 0.0267(4) Uani 1 1 d . . . . .
C35 C 0.9398(2) 0.79265(13) 0.91549(8) 0.0276(4) Uani 1 1 d . . . . .
H35A H 0.9899 0.7470 0.9064 0.033 Uiso 1 1 calc R U . . .
C40 C 0.5532(2) 0.54124(14) 0.89988(8) 0.0272(4) Uani 1 1 d . . . . .
H40A H 0.4702 0.5174 0.8924 0.033 Uiso 1 1 calc R U . . .
H40B H 0.5437 0.5790 0.9277 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6432(2) 0.47389(13) 0.91251(7) 0.0258(4) Uani 1 1 d . . . . .
C42 C 0.6168(2) 0.39692(15) 0.93338(9) 0.0359(5) Uani 1 1 d . . . . .
H42A H 0.5372 0.3770 0.9432 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7294(2) 0.35625(15) 0.93678(9) 0.0336(5) Uani 1 1 d . . . . .
H43A H 0.7424 0.3025 0.9491 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8213(2) 0.40933(13) 0.91857(7) 0.0258(4) Uani 1 1 d . . . . .
C45 C 0.9493(2) 0.39602(14) 0.91303(8) 0.0267(4) Uani 1 1 d . . . . .
H45A H 0.9978 0.4402 0.9007 0.032 Uiso 1 1 calc R U . . .
C50 C 1.1628(2) 0.71809(14) 0.73275(8) 0.0324(5) Uani 1 1 d . . . . .
H50A H 1.1498 0.7423 0.7656 0.039 Uiso 1 1 calc R U . . .
C51 C 1.2890(2) 0.67461(16) 0.73256(10) 0.0396(6) Uani 1 1 d . . . . .
H51A H 1.3014 0.6467 0.7011 0.048 Uiso 1 1 calc R U . . .
H51B H 1.2905 0.6323 0.7583 0.048 Uiso 1 1 calc R U . . .
C52 C 1.3946(3) 0.73605(18) 0.74093(11) 0.0470(7) Uani 1 1 d . . . . .
H52A H 1.4759 0.7074 0.7382 0.056 Uiso 1 1 calc R U . . .
H52B H 1.3880 0.7584 0.7741 0.056 Uiso 1 1 calc R U . . .
C53 C 1.3906(3) 0.80686(19) 0.70473(11) 0.0473(7) Uani 1 1 d . . . . .
H53A H 1.4566 0.8472 0.7128 0.057 Uiso 1 1 calc R U . . .
H53B H 1.4075 0.7856 0.6719 0.057 Uiso 1 1 calc R U . . .
C54 C 1.2637(3) 0.84902(17) 0.70553(11) 0.0436(6) Uani 1 1 d . . . . .
H54A H 1.2617 0.8927 0.6806 0.052 Uiso 1 1 calc R U . . .
H54B H 1.2507 0.8752 0.7374 0.052 Uiso 1 1 calc R U . . .
C55 C 1.1584(2) 0.78778(15) 0.69595(9) 0.0358(5) Uani 1 1 d . . . . .
H55A H 1.0767 0.8162 0.6980 0.043 Uiso 1 1 calc R U . . .
H55B H 1.1671 0.7651 0.6629 0.043 Uiso 1 1 calc R U . . .
C60 C 1.1354(2) 0.86645(14) 0.93171(8) 0.0293(5) Uani 1 1 d . . . . .
H60A H 1.1735 0.8158 0.9175 0.035 Uiso 1 1 calc R U . . .
C61 C 1.1765(2) 0.94070(17) 0.90177(10) 0.0406(6) Uani 1 1 d . . . . .
H61A H 1.1346 0.9908 0.9141 0.049 Uiso 1 1 calc R U . . .
H61B H 1.1511 0.9328 0.8677 0.049 Uiso 1 1 calc R U . . .
C62 C 1.3188(3) 0.95180(18) 0.90451(10) 0.0447(6) Uani 1 1 d . . . . .
H62A H 1.3600 0.9047 0.8885 0.054 Uiso 1 1 calc R U . . .
H62B H 1.3426 1.0023 0.8868 0.054 Uiso 1 1 calc R U . . .
C63 C 1.3646(3) 0.95784(18) 0.95616(11) 0.0466(6) Uani 1 1 d . . . . .
H63A H 1.3327 1.0092 0.9709 0.056 Uiso 1 1 calc R U . . .
H63B H 1.4571 0.9602 0.9564 0.056 Uiso 1 1 calc R U . . .
C64 C 1.3214(3) 0.88496(18) 0.98607(9) 0.0432(6) Uani 1 1 d . . . . .
H64A H 1.3475 0.8928 1.0201 0.052 Uiso 1 1 calc R U . . .
H64B H 1.3619 0.8343 0.9739 0.052 Uiso 1 1 calc R U . . .
C65 C 1.1793(3) 0.87495(16) 0.98386(8) 0.0374(5) Uani 1 1 d . . . . .
H65A H 1.1544 0.8256 1.0024 0.045 Uiso 1 1 calc R U . . .
H65B H 1.1388 0.9233 0.9989 0.045 Uiso 1 1 calc R U . . .
C70 C 1.1443(11) 0.3159(14) 0.9193(6) 0.029(3) Uani 0.299(13) 1 d D U P A 1
H70A H 1.1874 0.3632 0.9352 0.035 Uiso 0.299(13) 1 calc R U P A 1
C71 C 1.1800(11) 0.3146(11) 0.8658(5) 0.044(2) Uani 0.299(13) 1 d D U P A 1
H71A H 1.1538 0.3665 0.8502 0.053 Uiso 0.299(13) 1 calc R U P A 1
H71B H 1.1368 0.2686 0.8494 0.053 Uiso 0.299(13) 1 calc R U P A 1
C72 C 1.3218(11) 0.3041(11) 0.8610(5) 0.052(3) Uani 0.299(13) 1 d D U P A 1
H72A H 1.3440 0.2998 0.8264 0.062 Uiso 0.299(13) 1 calc R U P A 1
H72B H 1.3640 0.3533 0.8743 0.062 Uiso 0.299(13) 1 calc R U P A 1
C73 C 1.3683(14) 0.2289(10) 0.8872(5) 0.047(3) Uani 0.299(13) 1 d D U P A 1
H73A H 1.3371 0.1792 0.8704 0.056 Uiso 0.299(13) 1 calc R U P A 1
H73B H 1.4608 0.2278 0.8859 0.056 Uiso 0.299(13) 1 calc R U P A 1
C74 C 1.3270(19) 0.2261(17) 0.9393(6) 0.043(3) Uani 0.299(13) 1 d D U P A 1
H74A H 1.3697 0.2703 0.9575 0.051 Uiso 0.299(13) 1 calc R U P A 1
H74B H 1.3518 0.1728 0.9536 0.051 Uiso 0.299(13) 1 calc R U P A 1
C75 C 1.1850(17) 0.2368(10) 0.9439(6) 0.040(3) Uani 0.299(13) 1 d D U P A 1
H75A H 1.1420 0.1895 0.9287 0.048 Uiso 0.299(13) 1 calc R U P A 1
H75B H 1.1613 0.2384 0.9784 0.048 Uiso 0.299(13) 1 calc R U P A 1
C70B C 1.1427(5) 0.3142(5) 0.9150(3) 0.0293(14) Uani 0.701(13) 1 d D U P A 2
H70B H 1.1872 0.3678 0.9186 0.035 Uiso 0.701(13) 1 calc R U P A 2
C71B C 1.1663(5) 0.2814(5) 0.8644(2) 0.0427(13) Uani 0.701(13) 1 d D U P A 2
H71C H 1.1395 0.3226 0.8403 0.051 Uiso 0.701(13) 1 calc R U P A 2
H71D H 1.1166 0.2308 0.8593 0.051 Uiso 0.701(13) 1 calc R U P A 2
C72B C 1.3059(5) 0.2623(5) 0.85761(19) 0.0548(15) Uani 0.701(13) 1 d D U P A 2
H72C H 1.3196 0.2389 0.8250 0.066 Uiso 0.701(13) 1 calc R U P A 2
H72D H 1.3548 0.3137 0.8601 0.066 Uiso 0.701(13) 1 calc R U P A 2
C73B C 1.3509(6) 0.2018(5) 0.8956(3) 0.0512(15) Uani 0.701(13) 1 d D U P A 2
H73C H 1.3061 0.1490 0.8917 0.061 Uiso 0.701(13) 1 calc R U P A 2
H73D H 1.4414 0.1913 0.8910 0.061 Uiso 0.701(13) 1 calc R U P A 2
C74B C 1.3285(8) 0.2348(7) 0.9462(2) 0.0406(16) Uani 0.701(13) 1 d D U P A 2
H74C H 1.3794 0.2849 0.9511 0.049 Uiso 0.701(13) 1 calc R U P A 2
H74D H 1.3551 0.1934 0.9702 0.049 Uiso 0.701(13) 1 calc R U P A 2
C75B C 1.1908(7) 0.2552(4) 0.9537(2) 0.0332(12) Uani 0.701(13) 1 d D U P A 2
H75C H 1.1795 0.2803 0.9859 0.040 Uiso 0.701(13) 1 calc R U P A 2
H75D H 1.1412 0.2038 0.9526 0.040 Uiso 0.701(13) 1 calc R U P A 2
S1 S 1.15085(5) 0.59944(4) 0.87793(2) 0.02947(12) Uani 1 1 d . . . . .
O1 O 1.01571(15) 0.58867(12) 0.87831(6) 0.0399(4) Uani 1 1 d . . . . .
O2 O 1.1875(2) 0.67867(13) 0.86083(7) 0.0542(5) Uani 1 1 d . . . . .
O3 O 1.2174(2) 0.53006(15) 0.86037(8) 0.0620(6) Uani 1 1 d . . . . .
C1 C 1.1860(2) 0.60194(16) 0.94268(9) 0.0365(5) Uani 1 1 d . . . . .
F1 F 1.30499(16) 0.61872(15) 0.95046(7) 0.0726(6) Uani 1 1 d . . . . .
F2 F 1.11989(17) 0.65982(11) 0.96473(6) 0.0532(4) Uani 1 1 d . . . . .
F3 F 1.1581(2) 0.53193(12) 0.96359(7) 0.0760(7) Uani 1 1 d . . . . .
S2 S 0.12577(5) 0.59474(4) 0.57557(2) 0.03099(12) Uani 1 1 d . . . . .
O4 O 0.10713(18) 0.66875(10) 0.54782(7) 0.0428(4) Uani 1 1 d . . . . .
O5 O 0.07396(19) 0.59624(14) 0.62368(7) 0.0512(5) Uani 1 1 d . . . . .
O6 O 0.10459(18) 0.51974(10) 0.54903(7) 0.0392(4) Uani 1 1 d . . . . .
C2 C 0.2942(2) 0.59481(18) 0.58540(11) 0.0453(6) Uani 1 1 d . . . . .
F4 F 0.3306(2) 0.53336(13) 0.61367(8) 0.0747(6) Uani 1 1 d . . . . .
F5 F 0.35645(16) 0.58799(14) 0.54394(7) 0.0691(5) Uani 1 1 d . . . . .
F6 F 0.33050(17) 0.66426(11) 0.60659(8) 0.0606(5) Uani 1 1 d . . . . .
O80 O 0.9071(5) 0.8222(3) 0.7798(3) 0.0733(14) Uani 0.750(9) 1 d D U P B 1
C81 C 0.9393(5) 0.9038(4) 0.7898(3) 0.0700(15) Uani 0.750(9) 1 d D U P B 1
H81A H 1.0230 0.9168 0.7765 0.084 Uiso 0.750(9) 1 calc R U P B 1
H81B H 0.9403 0.9137 0.8251 0.084 Uiso 0.750(9) 1 calc R U P B 1
C82 C 0.8394(6) 0.9557(3) 0.7655(3) 0.0746(16) Uani 0.750(9) 1 d D U P B 1
H82A H 0.8192 1.0043 0.7855 0.090 Uiso 0.750(9) 1 calc R U P B 1
H82B H 0.8682 0.9746 0.7334 0.090 Uiso 0.750(9) 1 calc R U P B 1
C83 C 0.7295(5) 0.9021(3) 0.7606(3) 0.0677(14) Uani 0.750(9) 1 d D U P B 1
H83A H 0.6994 0.9011 0.7268 0.081 Uiso 0.750(9) 1 calc R U P B 1
H83B H 0.6607 0.9210 0.7819 0.081 Uiso 0.750(9) 1 calc R U P B 1
C84 C 0.7752(7) 0.8194(4) 0.7757(7) 0.0581(15) Uani 0.750(9) 1 d D U P B 1
H84A H 0.7378 0.8041 0.8072 0.070 Uiso 0.750(9) 1 calc R U P B 1
H84B H 0.7504 0.7777 0.7515 0.070 Uiso 0.750(9) 1 calc R U P B 1
O80B O 0.9019(16) 0.8252(9) 0.7589(5) 0.060(3) Uani 0.250(9) 1 d D U P B 2
C81B C 0.9362(16) 0.9076(11) 0.7672(8) 0.073(3) Uani 0.250(9) 1 d D U P B 2
H81C H 1.0137 0.9105 0.7867 0.088 Uiso 0.250(9) 1 calc R U P B 2
H81D H 0.9502 0.9366 0.7363 0.088 Uiso 0.250(9) 1 calc R U P B 2
C82B C 0.8282(16) 0.9452(10) 0.7943(8) 0.081(3) Uani 0.250(9) 1 d D U P B 2
H82C H 0.8113 1.0016 0.7825 0.098 Uiso 0.250(9) 1 calc R U P B 2
H82D H 0.8463 0.9476 0.8293 0.098 Uiso 0.250(9) 1 calc R U P B 2
C83B C 0.7205(14) 0.8909(10) 0.7846(8) 0.068(3) Uani 0.250(9) 1 d D U P B 2
H83C H 0.6738 0.9090 0.7556 0.082 Uiso 0.250(9) 1 calc R U P B 2
H83D H 0.6628 0.8891 0.8126 0.082 Uiso 0.250(9) 1 calc R U P B 2
C84B C 0.781(2) 0.8096(10) 0.777(2) 0.060(3) Uani 0.250(9) 1 d D U P B 2
H84C H 0.7856 0.7784 0.8072 0.072 Uiso 0.250(9) 1 calc R U P B 2
H84D H 0.7328 0.7770 0.7528 0.072 Uiso 0.250(9) 1 calc R U P B 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 N2 2.1201(17) . ?
Mn1 N3 2.1334(18) . ?
Mn1 O1 2.1450(16) . ?
Mn1 N4 2.1480(18) . ?
Mn1 N1 2.3398(17) . ?
N1 C30 1.477(3) . ?
N1 C40 1.477(3) . ?
N1 C20 1.479(3) . ?
N2 C21 1.337(3) . ?
N2 C24 1.397(3) . ?
N3 C31 1.344(3) . ?
N3 C34 1.397(3) . ?
N4 C41 1.342(3) . ?
N4 C44 1.402(3) . ?
N5 C25 1.307(3) . ?
N5 C50 1.471(3) . ?
N5 H5 0.88(3) . ?
N6 C35 1.306(3) . ?
N6 C60 1.472(3) . ?
N6 H6 0.89(3) . ?
N7 C45 1.314(3) . ?
N7 C70 1.470(10) . ?
N7 C70B 1.471(5) . ?
N7 H7 0.85(3) . ?
C20 C21 1.512(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.413(3) . ?
C22 C23 1.379(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.409(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(3) . ?
C25 H25A 0.9500 . ?
C30 C31 1.500(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.415(3) . ?
C32 C33 1.377(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.404(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.400(3) . ?
C35 H35A 0.9500 . ?
C40 C41 1.501(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.408(3) . ?
C42 C43 1.377(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.402(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.394(3) . ?
C45 H45A 0.9500 . ?
C50 C51 1.524(3) . ?
C50 C55 1.525(3) . ?
C50 H50A 1.0000 . ?
C51 C52 1.526(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.528(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.521(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.527(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C60 C65 1.524(3) . ?
C60 C61 1.530(3) . ?
C60 H60A 1.0000 . ?
C61 C62 1.534(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.518(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.529(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 C75 1.521(11) . ?
C70 C71 1.528(10) . ?
C70 H70A 1.0000 . ?
C71 C72 1.531(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.507(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.507(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.534(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C70B C71B 1.520(7) . ?
C70B C75B 1.526(5) . ?
C70B H70B 1.0000 . ?
C71B C72B 1.536(6) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C72B C73B 1.519(7) . ?
C72B H72C 0.9900 . ?
C72B H72D 0.9900 . ?
C73B C74B 1.518(7) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C74B C75B 1.523(6) . ?
C74B H74C 0.9900 . ?
C74B H74D 0.9900 . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
S1 O3 1.421(2) . ?
S1 O2 1.429(2) . ?
S1 O1 1.4557(16) . ?
S1 C1 1.831(2) . ?
C1 F3 1.313(3) . ?
C1 F1 1.319(3) . ?
C1 F2 1.327(3) . ?
S2 O5 1.4420(19) . ?
S2 O4 1.4425(19) . ?
S2 O6 1.4426(17) . ?
S2 C2 1.821(3) . ?
C2 F4 1.328(4) . ?
C2 F6 1.332(3) . ?
C2 F5 1.331(3) . ?
O80 C81 1.400(6) . ?
O80 C84 1.415(8) . ?
C81 C82 1.518(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.469(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.492(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O80B C84B 1.403(14) . ?
O80B C81B 1.409(11) . ?
C81B C82B 1.506(12) . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82B C83B 1.477(12) . ?
C82B H82C 0.9900 . ?
C82B H82D 0.9900 . ?
C83B C84B 1.490(12) . ?
C83B H83C 0.9900 . ?
C83B H83D 0.9900 . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?

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
N2 Mn1 N3 106.44(7) . . ?
N2 Mn1 O1 106.66(7) . . ?
N3 Mn1 O1 106.42(8) . . ?
N2 Mn1 N4 113.86(7) . . ?
N3 Mn1 N4 123.27(7) . . ?
O1 Mn1 N4 98.53(7) . . ?
N2 Mn1 N1 75.16(6) . . ?
N3 Mn1 N1 77.93(7) . . ?
O1 Mn1 N1 174.27(7) . . ?
N4 Mn1 N1 75.84(7) . . ?
C30 N1 C40 112.09(17) . . ?
C30 N1 C20 112.46(17) . . ?
C40 N1 C20 112.10(17) . . ?
C30 N1 Mn1 106.71(13) . . ?
C40 N1 Mn1 106.01(12) . . ?
C20 N1 Mn1 106.96(12) . . ?
C21 N2 C24 106.37(18) . . ?
C21 N2 Mn1 117.33(14) . . ?
C24 N2 Mn1 135.82(15) . . ?
C31 N3 C34 105.97(18) . . ?
C31 N3 Mn1 114.73(15) . . ?
C34 N3 Mn1 139.13(15) . . ?
C41 N4 C44 105.32(18) . . ?
C41 N4 Mn1 115.53(14) . . ?
C44 N4 Mn1 138.78(15) . . ?
C25 N5 C50 122.0(2) . . ?
C25 N5 H5 119(2) . . ?
C50 N5 H5 119(2) . . ?
C35 N6 C60 123.9(2) . . ?
C35 N6 H6 120(2) . . ?
C60 N6 H6 116(2) . . ?
C45 N7 C70 124.6(8) . . ?
C45 N7 C70B 124.1(4) . . ?
C45 N7 H7 119(2) . . ?
C70 N7 H7 117(2) . . ?
C70B N7 H7 117(2) . . ?
N1 C20 C21 109.97(17) . . ?
N1 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N2 C21 C22 111.0(2) . . ?
N2 C21 C20 119.53(18) . . ?
C22 C21 C20 129.4(2) . . ?
C23 C22 C21 106.6(2) . . ?
C23 C22 H22A 126.7 . . ?
C21 C22 H22A 126.7 . . ?
C22 C23 C24 106.8(2) . . ?
C22 C23 H23A 126.6 . . ?
C24 C23 H23A 126.6 . . ?
C25 C24 N2 117.36(19) . . ?
C25 C24 C23 132.4(2) . . ?
N2 C24 C23 109.23(19) . . ?
N5 C25 C24 128.4(2) . . ?
N5 C25 H25A 115.8 . . ?
C24 C25 H25A 115.8 . . ?
N1 C30 C31 110.94(18) . . ?
N1 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
N3 C31 C32 110.9(2) . . ?
N3 C31 C30 121.0(2) . . ?
C32 C31 C30 127.5(2) . . ?
C33 C32 C31 106.6(2) . . ?
C33 C32 H32A 126.7 . . ?
C31 C32 H32A 126.7 . . ?
C32 C33 C34 106.9(2) . . ?
C32 C33 H33A 126.6 . . ?
C34 C33 H33A 126.6 . . ?
N3 C34 C35 120.2(2) . . ?
N3 C34 C33 109.6(2) . . ?
C35 C34 C33 129.6(2) . . ?
N6 C35 C34 125.9(2) . . ?
N6 C35 H35A 117.0 . . ?
C34 C35 H35A 117.0 . . ?
N1 C40 C41 109.52(17) . . ?
N1 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
N1 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
N4 C41 C42 111.7(2) . . ?
N4 C41 C40 120.21(19) . . ?
C42 C41 C40 128.1(2) . . ?
C43 C42 C41 106.3(2) . . ?
C43 C42 H42A 126.9 . . ?
C41 C42 H42A 126.9 . . ?
C42 C43 C44 107.0(2) . . ?
C42 C43 H43A 126.5 . . ?
C44 C43 H43A 126.5 . . ?
C45 C44 N4 121.1(2) . . ?
C45 C44 C43 129.2(2) . . ?
N4 C44 C43 109.69(19) . . ?
N7 C45 C44 125.5(2) . . ?
N7 C45 H45A 117.3 . . ?
C44 C45 H45A 117.3 . . ?
N5 C50 C51 111.9(2) . . ?
N5 C50 C55 109.01(19) . . ?
C51 C50 C55 111.7(2) . . ?
N5 C50 H50A 108.0 . . ?
C51 C50 H50A 108.0 . . ?
C55 C50 H50A 108.0 . . ?
C50 C51 C52 110.5(2) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 112.0(2) . . ?
C51 C52 H52A 109.2 . . ?
C53 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C54 C53 C52 110.8(2) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 111.1(2) . . ?
C53 C54 H54A 109.4 . . ?
C55 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C55 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C50 C55 C54 110.3(2) . . ?
C50 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C50 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
N6 C60 C65 110.2(2) . . ?
N6 C60 C61 109.7(2) . . ?
C65 C60 C61 110.6(2) . . ?
N6 C60 H60A 108.8 . . ?
C65 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
C60 C61 C62 110.6(2) . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C63 C62 C61 112.0(2) . . ?
C63 C62 H62A 109.2 . . ?
C61 C62 H62A 109.2 . . ?
C63 C62 H62B 109.2 . . ?
C61 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 111.4(2) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C65 111.3(2) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C60 C65 C64 110.7(2) . . ?
C60 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C60 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
N7 C70 C75 110.9(14) . . ?
N7 C70 C71 108.9(10) . . ?
C75 C70 C71 110.5(12) . . ?
N7 C70 H70A 108.8 . . ?
C75 C70 H70A 108.8 . . ?
C71 C70 H70A 108.8 . . ?
C70 C71 C72 109.4(8) . . ?
C70 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
C73 C72 C71 112.1(10) . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 112.8(11) . . ?
C74 C73 H73A 109.0 . . ?
C72 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 C75 111.4(11) . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C75 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C70 C75 C74 110.0(11) . . ?
C70 C75 H75A 109.7 . . ?
C74 C75 H75A 109.7 . . ?
C70 C75 H75B 109.7 . . ?
C74 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
N7 C70B C71B 111.0(5) . . ?
N7 C70B C75B 108.2(5) . . ?
C71B C70B C75B 111.6(5) . . ?
N7 C70B H70B 108.7 . . ?
C71B C70B H70B 108.7 . . ?
C75B C70B H70B 108.7 . . ?
C70B C71B C72B 110.2(4) . . ?
C70B C71B H71C 109.6 . . ?
C72B C71B H71C 109.6 . . ?
C70B C71B H71D 109.6 . . ?
C72B C71B H71D 109.6 . . ?
H71C C71B H71D 108.1 . . ?
C73B C72B C71B 110.8(4) . . ?
C73B C72B H72C 109.5 . . ?
C71B C72B H72C 109.5 . . ?
C73B C72B H72D 109.5 . . ?
C71B C72B H72D 109.5 . . ?
H72C C72B H72D 108.1 . . ?
C74B C73B C72B 111.0(5) . . ?
C74B C73B H73C 109.4 . . ?
C72B C73B H73C 109.4 . . ?
C74B C73B H73D 109.4 . . ?
C72B C73B H73D 109.4 . . ?
H73C C73B H73D 108.0 . . ?
C73B C74B C75B 110.8(5) . . ?
C73B C74B H74C 109.5 . . ?
C75B C74B H74C 109.5 . . ?
C73B C74B H74D 109.5 . . ?
C75B C74B H74D 109.5 . . ?
H74C C74B H74D 108.1 . . ?
C74B C75B C70B 111.5(4) . . ?
C74B C75B H75C 109.3 . . ?
C70B C75B H75C 109.3 . . ?
C74B C75B H75D 109.3 . . ?
C70B C75B H75D 109.3 . . ?
H75C C75B H75D 108.0 . . ?
O3 S1 O2 117.83(15) . . ?
O3 S1 O1 113.85(13) . . ?
O2 S1 O1 112.55(13) . . ?
O3 S1 C1 104.44(12) . . ?
O2 S1 C1 104.33(12) . . ?
O1 S1 C1 101.50(11) . . ?
S1 O1 Mn1 167.13(12) . . ?
F3 C1 F1 109.1(2) . . ?
F3 C1 F2 107.0(2) . . ?
F1 C1 F2 107.0(2) . . ?
F3 C1 S1 111.42(18) . . ?
F1 C1 S1 111.24(17) . . ?
F2 C1 S1 110.88(16) . . ?
O5 S2 O4 115.10(13) . . ?
O5 S2 O6 115.08(12) . . ?
O4 S2 O6 114.46(11) . . ?
O5 S2 C2 104.01(13) . . ?
O4 S2 C2 102.45(13) . . ?
O6 S2 C2 103.40(12) . . ?
F4 C2 F6 107.1(2) . . ?
F4 C2 F5 107.3(2) . . ?
F6 C2 F5 107.7(2) . . ?
F4 C2 S2 112.2(2) . . ?
F6 C2 S2 110.77(18) . . ?
F5 C2 S2 111.5(2) . . ?
C81 O80 C84 106.9(4) . . ?
O80 C81 C82 105.5(4) . . ?
O80 C81 H81A 110.6 . . ?
C82 C81 H81A 110.6 . . ?
O80 C81 H81B 110.6 . . ?
C82 C81 H81B 110.6 . . ?
H81A C81 H81B 108.8 . . ?
C83 C82 C81 105.9(4) . . ?
C83 C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
C83 C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
H82A C82 H82B 108.7 . . ?
C82 C83 C84 104.4(5) . . ?
C82 C83 H83A 110.9 . . ?
C84 C83 H83A 110.9 . . ?
C82 C83 H83B 110.9 . . ?
C84 C83 H83B 110.9 . . ?
H83A C83 H83B 108.9 . . ?
O80 C84 C83 108.6(4) . . ?
O80 C84 H84A 110.0 . . ?
C83 C84 H84A 110.0 . . ?
O80 C84 H84B 110.0 . . ?
C83 C84 H84B 110.0 . . ?
H84A C84 H84B 108.3 . . ?
C84B O80B C81B 110.8(11) . . ?
C82B C81B O80B 105.6(10) . . ?
C82B C81B H81C 110.6 . . ?
O80B C81B H81C 110.6 . . ?
C82B C81B H81D 110.6 . . ?
O80B C81B H81D 110.6 . . ?
H81C C81B H81D 108.7 . . ?
C81B C82B C83B 105.3(10) . . ?
C81B C82B H82C 110.7 . . ?
C83B C82B H82C 110.7 . . ?
C81B C82B H82D 110.7 . . ?
C83B C82B H82D 110.7 . . ?
H82C C82B H82D 108.8 . . ?
C82B C83B C84B 102.7(12) . . ?
C82B C83B H83C 111.2 . . ?
C84B C83B H83C 111.2 . . ?
C82B C83B H83D 111.2 . . ?
C84B C83B H83D 111.2 . . ?
H83C C83B H83D 109.1 . . ?
O80B C84B C83B 107.0(12) . . ?
O80B C84B H84C 110.3 . . ?
C83B C84B H84C 110.3 . . ?
O80B C84B H84D 110.3 . . ?
C83B C84B H84D 110.3 . . ?
H84C C84B H84D 108.6 . . ?

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
N5 H5 O5 0.88(3) 2.09(3) 2.951(3) 166(3) 1_655
N6 H6 O6 0.89(3) 2.03(3) 2.903(3) 166(3) 3_656
N7 H7 O4 0.85(3) 2.14(3) 2.973(3) 167(3) 3_646

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.038

_shelxl_version_number           2014-3


_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
