# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ex4010
_database_code_depnum_ccdc_archive 'CCDC 1920529'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2019-09-19 downloaded from the CCDC.
;
_audit_creation_date             2014-09-15
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H57 Mn N2 O3 P, C F3 O3 S'
_chemical_formula_sum            'C40 H57 F3 Mn N2 O6 P S'
_chemical_formula_weight         836.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H57 F3 Mn N2 O6 P S'
_chemical_oxdiff_usercomment     '@ 120 K sample 4'
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'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7958(5)
_cell_length_b                   19.6144(10)
_cell_length_c                   20.0400(11)
_cell_angle_alpha                85.551(5)
_cell_angle_beta                 89.809(4)
_cell_angle_gamma                76.872(4)
_cell_volume                     4119.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7413
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.7290
_cell_measurement_theta_min      3.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,16:31:05) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of pentane and acetone by vapour diffusion'
_exptl_crystal_size_max          0.3664
_exptl_crystal_size_mid          0.1225
_exptl_crystal_size_min          0.0688
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            15033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.394
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -99.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   33.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -99.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -69.00   13.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -57.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  -85.00   22.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -19.0000  120.0000 107

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   16.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -99.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -30.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914   38.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   14.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -38.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   -5.00   29.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -99.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   27.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4852   38.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega  -21.00    4.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4852  -77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4852   77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega  -20.00    7.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4852   77.0000   90.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0630841000
_diffrn_orient_matrix_UB_12      -0.0206284000
_diffrn_orient_matrix_UB_13      0.0034455000
_diffrn_orient_matrix_UB_21      0.0217310000
_diffrn_orient_matrix_UB_22      0.0300831000
_diffrn_orient_matrix_UB_23      0.0075544000
_diffrn_orient_matrix_UB_31      -0.0100306000
_diffrn_orient_matrix_UB_32      -0.0075461000
_diffrn_orient_matrix_UB_33      0.0345205000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10823
_reflns_number_total             15033
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,16:31:05)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,16:31:05)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,16:31:05)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         2.083
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1105
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+17.6221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2169
_refine_special_details          
;

One of the cyclohexyl rings (containing C78) was modelled as disordered over two sites with occupancy ratio 0.540:0.460(10). One of the triflate anions (containing S51) was modelled as disorderd over two sites with occupancy ratio 0.704:0.296(7). Geometric and displacement ellipsoid similarity restraints were used on these disordered components. The TwinRotMat function of PLATON was used to handle a small amount of overlooked twinning, with a refined twin scale factor of 0.116(2).



#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text
 
410_ALERT_2_B Short Intra H...H Contact  H89A   ..  H79D    ..       1.84 Ang.

Consequence of disorder

#===============================================================================
094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.53 Report
097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       2.08 eA-3

Largest peak is 1.23 A from S1, but cannot be modelled as anything chemically
sensible.

220_ALERT_2_C Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.4 Ratio
244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S1 Check
250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.3 Note
341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0089 Ang.
410_ALERT_2_C Short Intra H...H Contact  H83C   ..  H85B    ..       1.99 Ang.
601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         36 Ang3


Inconsequential

#===============================================================================


;


# start Validation Reply Form
_vrf_PLAT410_ex4010              
;
PROBLEM: Short Intra H...H Contact  H89A   ..  H79D    ..       1.84 Ang.  
RESPONSE: Please see _refine_special_details.
;
# end Validation Reply Form



_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O55, O56'}
3. Restrained distances
 P51-C78 \\sim P51-C84
 with sigma of 0.02
 P51-C78' \\sim P51-C84
 with sigma of 0.02
 C83-C78 \\sim C89-C84
 with sigma of 0.02
 C83-C82' \\sim C89-C88
 with sigma of 0.02
 C82'-C81' \\sim C88-C87
 with sigma of 0.02
 C81'-C80' \\sim C87-C86
 with sigma of 0.02
 C80'-C79' \\sim C86-C85
 with sigma of 0.02
 C79'-C78 \\sim C85-C84
 with sigma of 0.02
 C83'-C78' \\sim C89-C84
 with sigma of 0.02
 C83'-C82 \\sim C89-C88
 with sigma of 0.02
 C82-C81 \\sim C88-C87
 with sigma of 0.02
 C81-C80 \\sim C87-C86
 with sigma of 0.02
 C80-C79 \\sim C86-C85
 with sigma of 0.02
 C79-C78' \\sim C85-C84
 with sigma of 0.02
 C82-C80 \\sim C88-C86
 with sigma of 0.02
4. Rigid bond restraints
 O5, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O5 \\sim S1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O55) = Uanis(O56')
6. Rigid body (RIGU) restrains
 C78, C78', C79, C79', C80, C80', C81, C81', C82, C82', C83, C83'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S51', O54', O55', O56', F51', F52', F53', C91'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, S1, O4, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{S51, F51, F52, F53, O54, O55, O56, C91}
as
{S51', F51', F52', F53', O54', O55', O56', C91'}
8. Others
 Sof(C78')=Sof(H78')=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83')=Sof(H83C)=
 Sof(H83D)=1-FVAR(1)
 Sof(C78)=Sof(H78)=Sof(C79')=Sof(H79C)=Sof(H79D)=Sof(C80')=Sof(H80C)=Sof(H80D)=
 Sof(C81')=Sof(H81C)=Sof(H81D)=Sof(C82')=Sof(H82C)=Sof(H82D)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=FVAR(1)
 Sof(S51')=Sof(F51')=Sof(F52')=Sof(F53')=Sof(O54')=Sof(O55')=Sof(O56')=
 Sof(C91')=1-FVAR(2)
 Sof(S51)=Sof(F51)=Sof(F52)=Sof(F53)=Sof(O54)=Sof(O55)=Sof(O56)=Sof(C91)=FVAR(2)
9.a Ternary CH refined with riding coordinates:
 C72(H72), C78(H78), C78'(H78'), C84(H84), C22(H22), C28(H28), C34(H34)
9.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C79(H79A,H79B), C79'(H79C,H79D), C80(H80A,H80B), C80'(H80C,H80D),
 C81(H81A,H81B), C81'(H81C,H81D), C82(H82A,H82B), C82'(H82C,H82D), C83(H83A,
 H83B), C83'(H83C,H83D), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C89(H89A,H89B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
9.c Aromatic/amide H refined with riding coordinates:
 C51(H51), C52(H52), C54(H54), C57(H57), C59(H59), C60(H60), C1(H1), C2(H2),
 C4(H4), C7(H7), C9(H9), C10(H10)
9.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mn51 Mn 0.86291(8) 0.73800(5) 0.64923(4) 0.0202(2) Uani 1 1 d . . . . .
P51 P 0.89078(14) 0.84924(8) 0.59170(7) 0.0206(3) Uani 1 1 d . . . . .
O51 O 0.8289(5) 0.8046(3) 0.7775(2) 0.0411(12) Uani 1 1 d . . . . .
O52 O 0.5839(5) 0.7793(3) 0.6327(3) 0.0667(18) Uani 1 1 d . . . . .
O53 O 0.8313(4) 0.6087(2) 0.7283(2) 0.0338(10) Uani 1 1 d . . . . .
N51 N 0.8942(4) 0.6853(2) 0.5643(2) 0.0199(10) Uani 1 1 d . . . . .
N52 N 1.0546(4) 0.6968(2) 0.6565(2) 0.0195(10) Uani 1 1 d . . . . .
C51 C 0.8053(5) 0.6745(3) 0.5212(3) 0.0229(13) Uani 1 1 d . . . . .
H51 H 0.7199 0.6919 0.5304 0.027 Uiso 1 1 calc R . . . .
C52 C 0.8346(6) 0.6392(3) 0.4645(3) 0.0253(13) Uani 1 1 d . . . . .
H52 H 0.7696 0.6331 0.4369 0.030 Uiso 1 1 calc R . . . .
C53 C 0.9604(6) 0.6126(3) 0.4480(3) 0.0222(13) Uani 1 1 d . . . . .
C54 C 1.0521(6) 0.6214(3) 0.4934(3) 0.0212(12) Uani 1 1 d . . . . .
H54 H 1.1378 0.6040 0.4851 0.025 Uiso 1 1 calc R . . . .
C55 C 1.0168(5) 0.6558(3) 0.5509(3) 0.0192(12) Uani 1 1 d . . . . .
C56 C 1.1083(5) 0.6599(3) 0.6038(3) 0.0186(12) Uani 1 1 d . . . . .
C57 C 1.2345(5) 0.6265(3) 0.6041(3) 0.0223(12) Uani 1 1 d . . . . .
H57 H 1.2677 0.6028 0.5674 0.027 Uiso 1 1 calc R . . . .
C58 C 1.3140(5) 0.6275(3) 0.6586(3) 0.0244(13) Uani 1 1 d . . . . .
C59 C 1.2585(6) 0.6651(3) 0.7106(3) 0.0257(13) Uani 1 1 d . . . . .
H59 H 1.3077 0.6681 0.7478 0.031 Uiso 1 1 calc R . . . .
C60 C 1.1321(6) 0.6981(3) 0.7085(3) 0.0223(13) Uani 1 1 d . . . . .
H60 H 1.0983 0.7226 0.7447 0.027 Uiso 1 1 calc R . . . .
C61 C 0.9954(6) 0.5772(3) 0.3832(3) 0.0283(14) Uani 1 1 d . . . . .
C62 C 0.9820(7) 0.6364(3) 0.3259(3) 0.0325(15) Uani 1 1 d . . . . .
H62A H 0.8963 0.6642 0.3241 0.049 Uiso 1 1 calc GR . . . .
H62B H 1.0020 0.6160 0.2840 0.049 Uiso 1 1 calc GR . . . .
H62C H 1.0396 0.6658 0.3341 0.049 Uiso 1 1 calc GR . . . .
C63 C 0.9023(7) 0.5313(3) 0.3694(3) 0.0375(17) Uani 1 1 d . . . . .
H63A H 0.9004 0.4988 0.4075 0.056 Uiso 1 1 calc GR . . . .
H63B H 0.9294 0.5059 0.3309 0.056 Uiso 1 1 calc GR . . . .
H63C H 0.8187 0.5606 0.3611 0.056 Uiso 1 1 calc GR . . . .
C64 C 1.1311(7) 0.5335(4) 0.3850(3) 0.0438(18) Uani 1 1 d . . . . .
H64A H 1.1888 0.5631 0.3920 0.066 Uiso 1 1 calc GR . . . .
H64B H 1.1494 0.5126 0.3433 0.066 Uiso 1 1 calc GR . . . .
H64C H 1.1409 0.4972 0.4209 0.066 Uiso 1 1 calc GR . . . .
C65 C 1.4526(6) 0.5857(4) 0.6591(3) 0.0354(16) Uani 1 1 d . . . . .
C66 C 1.5203(6) 0.6116(4) 0.5975(4) 0.050(2) Uani 1 1 d . . . . .
H66A H 1.4789 0.6038 0.5574 0.076 Uiso 1 1 calc GR . . . .
H66B H 1.6076 0.5863 0.5980 0.076 Uiso 1 1 calc GR . . . .
H66C H 1.5165 0.6609 0.5987 0.076 Uiso 1 1 calc GR . . . .
C67 C 1.4520(7) 0.5073(4) 0.6559(4) 0.0441(18) Uani 1 1 d . . . . .
H67A H 1.4163 0.4906 0.6961 0.066 Uiso 1 1 calc GR . . . .
H67B H 1.5376 0.4807 0.6514 0.066 Uiso 1 1 calc GR . . . .
H67C H 1.4018 0.5020 0.6180 0.066 Uiso 1 1 calc GR . . . .
C68 C 1.5237(7) 0.5929(4) 0.7226(4) 0.0486(19) Uani 1 1 d . . . . .
H68A H 1.5234 0.6414 0.7263 0.073 Uiso 1 1 calc GR . . . .
H68B H 1.6098 0.5662 0.7209 0.073 Uiso 1 1 calc GR . . . .
H68C H 1.4827 0.5755 0.7607 0.073 Uiso 1 1 calc GR . . . .
C69 C 0.8466(6) 0.7807(3) 0.7267(3) 0.0260(13) Uani 1 1 d . . . . .
C70 C 0.6932(6) 0.7650(4) 0.6369(3) 0.0348(16) Uani 1 1 d . . . . .
C71 C 0.8435(5) 0.6576(3) 0.6967(3) 0.0235(13) Uani 1 1 d . . . . .
C72 C 1.0406(5) 0.8765(3) 0.6105(3) 0.0231(13) Uani 1 1 d . . . . .
H72 H 1.0311 0.9240 0.5888 0.028 Uiso 1 1 calc R . . . .
C73 C 1.1600(6) 0.8320(3) 0.5813(3) 0.0258(13) Uani 1 1 d . . . . .
H73A H 1.1751 0.7843 0.6019 0.031 Uiso 1 1 calc R . . . .
H73B H 1.1476 0.8304 0.5336 0.031 Uiso 1 1 calc R . . . .
C74 C 1.2748(6) 0.8622(3) 0.5933(3) 0.0273(14) Uani 1 1 d . . . . .
H74A H 1.2624 0.9086 0.5701 0.033 Uiso 1 1 calc R . . . .
H74B H 1.3501 0.8325 0.5757 0.033 Uiso 1 1 calc R . . . .
C75 C 1.2940(6) 0.8673(4) 0.6686(3) 0.0314(15) Uani 1 1 d . . . . .
H75A H 1.3137 0.8204 0.6911 0.038 Uiso 1 1 calc R . . . .
H75B H 1.3656 0.8883 0.6752 0.038 Uiso 1 1 calc R . . . .
C76 C 1.1772(6) 0.9105(3) 0.6988(3) 0.0307(14) Uani 1 1 d . . . . .
H76A H 1.1637 0.9588 0.6801 0.037 Uiso 1 1 calc R . . . .
H76B H 1.1905 0.9099 0.7467 0.037 Uiso 1 1 calc R . . . .
C77 C 1.0591(5) 0.8827(3) 0.6856(3) 0.0257(13) Uani 1 1 d . . . . .
H77A H 0.9848 0.9141 0.7023 0.031 Uiso 1 1 calc R . . . .
H77B H 1.0675 0.8369 0.7096 0.031 Uiso 1 1 calc R . . . .
C78 C 0.7619(18) 0.9275(8) 0.6022(12) 0.033(5) Uani 0.460(10) 1 d . . P A 1
H78 H 0.6969 0.9233 0.5697 0.040 Uiso 0.460(10) 1 calc R . P A 1
C78' C 0.7680(13) 0.9242(7) 0.6180(11) 0.031(4) Uani 0.540(10) 1 d . . P A 2
H78' H 0.7588 0.9123 0.6659 0.038 Uiso 0.540(10) 1 calc R . P A 2
C79 C 0.7950(13) 0.9981(7) 0.6156(9) 0.044(4) Uani 0.540(10) 1 d . . P A 2
H79A H 0.8777 0.9950 0.6359 0.053 Uiso 0.540(10) 1 calc R . P A 2
H79B H 0.7981 1.0159 0.5692 0.053 Uiso 0.540(10) 1 calc R . P A 2
C79' C 0.7892(16) 0.9997(8) 0.5813(8) 0.038(4) Uani 0.460(10) 1 d . . P A 1
H79C H 0.8529 1.0078 0.6119 0.046 Uiso 0.460(10) 1 calc R . P A 1
H79D H 0.8260 0.9978 0.5371 0.046 Uiso 0.460(10) 1 calc R . P A 1
C80 C 0.6961(12) 1.0491(8) 0.6512(9) 0.062(5) Uani 0.540(10) 1 d . . P A 2
H80A H 0.7168 1.0949 0.6472 0.075 Uiso 0.540(10) 1 calc R . P A 2
H80B H 0.6982 1.0336 0.6984 0.075 Uiso 0.540(10) 1 calc R . P A 2
C80' C 0.6766(16) 1.0623(8) 0.5797(9) 0.058(5) Uani 0.460(10) 1 d . . P A 1
H80C H 0.7071 1.1051 0.5731 0.070 Uiso 0.460(10) 1 calc R . P A 1
H80D H 0.6215 1.0607 0.5420 0.070 Uiso 0.460(10) 1 calc R . P A 1
C81 C 0.5617(14) 1.0560(8) 0.6231(12) 0.064(6) Uani 0.540(10) 1 d . . P A 2
H81A H 0.5010 1.0841 0.6515 0.076 Uiso 0.540(10) 1 calc R . P A 2
H81B H 0.5550 1.0804 0.5788 0.076 Uiso 0.540(10) 1 calc R . P A 2
C81' C 0.600(2) 1.0639(8) 0.6434(10) 0.051(6) Uani 0.460(10) 1 d . . P A 1
H81C H 0.6481 1.0771 0.6793 0.061 Uiso 0.460(10) 1 calc R . P A 1
H81D H 0.5214 1.0992 0.6369 0.061 Uiso 0.460(10) 1 calc R . P A 1
C82 C 0.5281(10) 0.9868(6) 0.6186(8) 0.042(4) Uani 0.540(10) 1 d . . P A 2
H82A H 0.4519 0.9935 0.5910 0.050 Uiso 0.540(10) 1 calc R . P A 2
H82B H 0.5090 0.9689 0.6630 0.050 Uiso 0.540(10) 1 calc R . P A 2
C82' C 0.5709(13) 0.9935(6) 0.6632(8) 0.034(4) Uani 0.460(10) 1 d . . P A 1
H82C H 0.5126 0.9838 0.6304 0.041 Uiso 0.460(10) 1 calc R . P A 1
H82D H 0.5286 0.9956 0.7060 0.041 Uiso 0.460(10) 1 calc R . P A 1
C83 C 0.6898(13) 0.9330(7) 0.6686(7) 0.037(4) Uani 0.460(10) 1 d . . P A 1
H83A H 0.6648 0.8892 0.6806 0.044 Uiso 0.460(10) 1 calc R . P A 1
H83B H 0.7456 0.9405 0.7038 0.044 Uiso 0.460(10) 1 calc R . P A 1
C83' C 0.6330(10) 0.9330(7) 0.5894(8) 0.045(4) Uani 0.540(10) 1 d . . P A 2
H83C H 0.6352 0.9453 0.5416 0.054 Uiso 0.540(10) 1 calc R . P A 2
H83D H 0.6105 0.8878 0.5952 0.054 Uiso 0.540(10) 1 calc R . P A 2
C84 C 0.8920(5) 0.8491(3) 0.4991(3) 0.0244(13) Uani 1 1 d . . . . .
H84 H 0.9545 0.8063 0.4898 0.029 Uiso 1 1 calc R . . . .
C85 C 0.7678(6) 0.8416(3) 0.4674(3) 0.0280(14) Uani 1 1 d . . . . .
H85A H 0.7357 0.8056 0.4932 0.034 Uiso 1 1 calc R . . . .
H85B H 0.7048 0.8855 0.4681 0.034 Uiso 1 1 calc R . . . .
C86 C 0.7885(6) 0.8220(4) 0.3953(3) 0.0354(15) Uani 1 1 d . . . . .
H86A H 0.8495 0.7773 0.3946 0.042 Uiso 1 1 calc R . . . .
H86B H 0.7090 0.8170 0.3761 0.042 Uiso 1 1 calc R . . . .
C87 C 0.8376(7) 0.8784(4) 0.3536(3) 0.0413(17) Uani 1 1 d . . . . .
H87A H 0.8569 0.8636 0.3090 0.050 Uiso 1 1 calc R . . . .
H87B H 0.7723 0.9216 0.3498 0.050 Uiso 1 1 calc R . . . .
C88 C 0.9561(7) 0.8915(5) 0.3858(3) 0.050(2) Uani 1 1 d . . . . .
H88A H 0.9816 0.9301 0.3604 0.060 Uiso 1 1 calc R . . . .
H88B H 1.0246 0.8500 0.3839 0.060 Uiso 1 1 calc R . . . .
C89 C 0.9360(7) 0.9088(4) 0.4586(3) 0.0412(18) Uani 1 1 d . . . . .
H89A H 0.8725 0.9524 0.4607 0.049 Uiso 1 1 calc R . . . .
H89B H 1.0149 0.9150 0.4776 0.049 Uiso 1 1 calc R . . . .
Mn1 Mn 0.62571(8) 0.73966(5) 0.14925(4) 0.0234(2) Uani 1 1 d . . . . .
P1 P 0.58488(14) 0.63896(8) 0.09569(7) 0.0218(3) Uani 1 1 d . . . . .
O1 O 0.6517(4) 0.6512(2) 0.2769(2) 0.0369(11) Uani 1 1 d . . . . .
O2 O 0.9036(4) 0.6980(3) 0.1320(3) 0.0453(12) Uani 1 1 d . . . . .
O3 O 0.6587(5) 0.8526(3) 0.2342(2) 0.0453(12) Uani 1 1 d . . . . .
N1 N 0.6023(5) 0.8061(2) 0.0635(2) 0.0234(11) Uani 1 1 d . . . . .
N2 N 0.4360(4) 0.7862(2) 0.1521(2) 0.0201(10) Uani 1 1 d . . . . .
C1 C 0.6941(6) 0.8186(3) 0.0219(3) 0.0277(14) Uani 1 1 d . . . . .
H1 H 0.7781 0.7967 0.0329 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6703(6) 0.8620(3) -0.0363(3) 0.0286(14) Uani 1 1 d . . . . .
H2 H 0.7376 0.8691 -0.0630 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5461(6) 0.8952(3) -0.0555(3) 0.0227(13) Uani 1 1 d . . . . .
C4 C 0.4506(6) 0.8834(3) -0.0113(3) 0.0231(13) Uani 1 1 d . . . . .
H4 H 0.3660 0.9045 -0.0215 0.028 Uiso 1 1 calc R . . . .
C5 C 0.4811(5) 0.8411(3) 0.0469(3) 0.0206(12) Uani 1 1 d . . . . .
C6 C 0.3874(5) 0.8304(3) 0.0977(3) 0.0196(12) Uani 1 1 d . . . . .
C7 C 0.2615(5) 0.8682(3) 0.0942(3) 0.0191(12) Uani 1 1 d . . . . .
H7 H 0.2307 0.8960 0.0554 0.023 Uiso 1 1 calc R . . . .
C8 C 0.1807(5) 0.8647(3) 0.1485(3) 0.0212(12) Uani 1 1 d . . . . .
C9 C 0.2321(6) 0.8203(3) 0.2036(3) 0.0236(13) Uani 1 1 d . . . . .
H9 H 0.1822 0.8162 0.2410 0.028 Uiso 1 1 calc R . . . .
C10 C 0.3568(6) 0.7819(3) 0.2037(3) 0.0249(13) Uani 1 1 d . . . . .
H10 H 0.3874 0.7518 0.2411 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5138(6) 0.9401(3) -0.1218(3) 0.0275(14) Uani 1 1 d . . . . .
C12 C 0.4954(8) 0.8892(4) -0.1746(3) 0.0451(18) Uani 1 1 d . . . . .
H12A H 0.5710 0.8526 -0.1764 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.4789 0.9146 -0.2178 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.4247 0.8689 -0.1624 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.6213(7) 0.9747(4) -0.1426(4) 0.0469(19) Uani 1 1 d . . . . .
H13A H 0.6394 1.0017 -0.1075 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.5969 1.0051 -0.1826 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.6958 0.9393 -0.1511 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.3914(7) 0.9958(4) -0.1171(3) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.3227 0.9735 -0.1057 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.3731 1.0227 -0.1594 0.071 Uiso 1 1 calc GR . . . .
H14C H 0.4009 1.0263 -0.0832 0.071 Uiso 1 1 calc GR . . . .
C15 C 0.0455(6) 0.9086(3) 0.1486(3) 0.0284(14) Uani 1 1 d . . . . .
C16 C 0.0099(6) 0.9557(4) 0.0831(3) 0.0353(16) Uani 1 1 d . . . . .
H16A H 0.0674 0.9863 0.0765 0.053 Uiso 1 1 calc GR . . . .
H16B H -0.0755 0.9832 0.0858 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.0154 0.9268 0.0461 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.0326(7) 0.9555(4) 0.2061(3) 0.0463(19) Uani 1 1 d . . . . .
H17A H 0.0564 0.9272 0.2473 0.070 Uiso 1 1 calc GR . . . .
H17B H -0.0540 0.9813 0.2085 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.0872 0.9877 0.1990 0.070 Uiso 1 1 calc GR . . . .
C18 C -0.0461(7) 0.8591(4) 0.1575(4) 0.0470(19) Uani 1 1 d . . . . .
H18A H -0.0323 0.8271 0.1229 0.071 Uiso 1 1 calc GR . . . .
H18B H -0.1323 0.8862 0.1547 0.071 Uiso 1 1 calc GR . . . .
H18C H -0.0311 0.8331 0.2004 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.6385(6) 0.6848(3) 0.2269(3) 0.0282(14) Uani 1 1 d . . . . .
C20 C 0.7957(7) 0.7115(3) 0.1379(3) 0.0300(14) Uani 1 1 d . . . . .
C21 C 0.6483(6) 0.8101(4) 0.1997(3) 0.0334(15) Uani 1 1 d . . . . .
C22 C 0.4187(6) 0.6291(3) 0.1116(3) 0.0229(13) Uani 1 1 d . . . . .
H22 H 0.3652 0.6765 0.1032 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3981(5) 0.6080(3) 0.1858(3) 0.0262(13) Uani 1 1 d . . . . .
H23A H 0.4339 0.6370 0.2139 0.031 Uiso 1 1 calc R . . . .
H23B H 0.4419 0.5594 0.1966 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2548(7) 0.6168(4) 0.2006(3) 0.0396(17) Uani 1 1 d . . . . .
H24A H 0.2441 0.6028 0.2473 0.048 Uiso 1 1 calc R . . . .
H24B H 0.2117 0.6658 0.1922 0.048 Uiso 1 1 calc R . . . .
C25 C 0.1968(6) 0.5732(4) 0.1576(3) 0.0393(17) Uani 1 1 d . . . . .
H25A H 0.1062 0.5815 0.1657 0.047 Uiso 1 1 calc R . . . .
H25B H 0.2340 0.5239 0.1692 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2184(6) 0.5909(4) 0.0835(3) 0.0442(18) Uani 1 1 d . . . . .
H26A H 0.1727 0.6386 0.0705 0.053 Uiso 1 1 calc R . . . .
H26B H 0.1849 0.5596 0.0569 0.053 Uiso 1 1 calc R . . . .
C27 C 0.3599(6) 0.5835(4) 0.0690(3) 0.0372(16) Uani 1 1 d . . . . .
H27A H 0.4043 0.5348 0.0779 0.045 Uiso 1 1 calc R . . . .
H27B H 0.3701 0.5969 0.0220 0.045 Uiso 1 1 calc R . . . .
C28 C 0.6849(6) 0.5519(3) 0.1293(3) 0.0305(14) Uani 1 1 d . . . . .
H28 H 0.6427 0.5394 0.1703 0.037 Uiso 1 1 calc R . . . .
C29 C 0.6860(6) 0.4916(3) 0.0841(3) 0.0295(14) Uani 1 1 d . . . . .
H29A H 0.5989 0.4903 0.0735 0.035 Uiso 1 1 calc R . . . .
H29B H 0.7273 0.5008 0.0425 0.035 Uiso 1 1 calc R . . . .
C30 C 0.7538(6) 0.4206(3) 0.1163(3) 0.0361(16) Uani 1 1 d . . . . .
H30A H 0.7549 0.3851 0.0851 0.043 Uiso 1 1 calc R . . . .
H30B H 0.7075 0.4089 0.1555 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8895(6) 0.4200(3) 0.1368(3) 0.0328(15) Uani 1 1 d . . . . .
H31A H 0.9384 0.4273 0.0972 0.039 Uiso 1 1 calc R . . . .
H31B H 0.9289 0.3747 0.1593 0.039 Uiso 1 1 calc R . . . .
C32 C 0.8902(6) 0.4776(3) 0.1832(3) 0.0356(15) Uani 1 1 d . . . . .
H32A H 0.9774 0.4786 0.1937 0.043 Uiso 1 1 calc R . . . .
H32B H 0.8491 0.4675 0.2248 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8202(6) 0.5502(3) 0.1508(3) 0.0342(15) Uani 1 1 d . . . . .
H33A H 0.8187 0.5853 0.1825 0.041 Uiso 1 1 calc R . . . .
H33B H 0.8672 0.5624 0.1120 0.041 Uiso 1 1 calc R . . . .
C34 C 0.5986(6) 0.6388(3) 0.0028(3) 0.0267(14) Uani 1 1 d . . . . .
H34 H 0.5828 0.5939 -0.0089 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7348(6) 0.6399(4) -0.0204(3) 0.0324(15) Uani 1 1 d . . . . .
H35A H 0.7551 0.6837 -0.0104 0.039 Uiso 1 1 calc R . . . .
H35B H 0.7954 0.6017 0.0034 0.039 Uiso 1 1 calc R . . . .
C36 C 0.7439(7) 0.6322(4) -0.0961(3) 0.0443(18) Uani 1 1 d . . . . .
H36A H 0.8278 0.6361 -0.1109 0.053 Uiso 1 1 calc R . . . .
H36B H 0.7335 0.5859 -0.1049 0.053 Uiso 1 1 calc R . . . .
C37 C 0.6464(7) 0.6860(4) -0.1352(3) 0.0431(18) Uani 1 1 d . . . . .
H37A H 0.6532 0.6774 -0.1822 0.052 Uiso 1 1 calc R . . . .
H37B H 0.6624 0.7321 -0.1304 0.052 Uiso 1 1 calc R . . . .
C38 C 0.5114(7) 0.6850(4) -0.1117(3) 0.0398(17) Uani 1 1 d . . . . .
H38A H 0.4919 0.6405 -0.1200 0.048 Uiso 1 1 calc R . . . .
H38B H 0.4503 0.7222 -0.1363 0.048 Uiso 1 1 calc R . . . .
C39 C 0.5022(6) 0.6953(4) -0.0361(3) 0.0344(15) Uani 1 1 d . . . . .
H39A H 0.5171 0.7410 -0.0282 0.041 Uiso 1 1 calc R . . . .
H39B H 0.4174 0.6938 -0.0210 0.041 Uiso 1 1 calc R . . . .
S51 S 1.1045(3) 0.83198(15) 0.88592(12) 0.0383(10) Uani 0.704(7) 1 d . . P B 1
F51 F 0.9924(9) 0.7332(4) 0.9312(5) 0.067(3) Uani 0.704(7) 1 d . . P B 1
F52 F 1.1692(7) 0.7288(4) 0.9774(4) 0.071(3) Uani 0.704(7) 1 d . . P B 1
F53 F 1.0128(8) 0.8053(4) 1.0022(4) 0.062(2) Uani 0.704(7) 1 d . . P B 1
O54 O 1.1591(14) 0.7855(8) 0.8358(4) 0.062(4) Uani 0.704(7) 1 d . . P B 1
O55 O 1.1944(5) 0.8662(3) 0.9170(3) 0.0568(14) Uani 0.704(7) 1 d . . P B 1
O56 O 0.9879(11) 0.8772(6) 0.8669(8) 0.081(5) Uani 0.704(7) 1 d . . P B 1
C91 C 1.0654(8) 0.7730(5) 0.9514(5) 0.037(2) Uani 0.704(7) 1 d . . P B 1
S51' S 1.1806(7) 0.8015(4) 0.9034(4) 0.043(2) Uani 0.296(7) 1 d . . P B 2
F51' F 0.9615(18) 0.7591(9) 0.9055(12) 0.062(5) Uani 0.296(7) 1 d . . P B 2
F52' F 0.9488(19) 0.8664(12) 0.8728(13) 0.057(5) Uani 0.296(7) 1 d . . P B 2
F53' F 0.9684(16) 0.8359(12) 0.9737(9) 0.071(5) Uani 0.296(7) 1 d . . P B 2
O54' O 1.200(3) 0.777(2) 0.8385(13) 0.065(8) Uani 0.296(7) 1 d . . P B 2
O55' O 1.226(3) 0.7482(11) 0.9590(11) 0.088(7) Uani 0.296(7) 1 d . . P B 2
O56' O 1.1944(5) 0.8662(3) 0.9170(3) 0.0568(14) Uani 0.296(7) 1 d . . P B 2
C91' C 1.0084(15) 0.8140(11) 0.9156(11) 0.056(4) Uani 0.296(7) 1 d . . P B 2
S1 S 0.3100(2) 0.70241(14) 0.40077(10) 0.0607(6) Uani 1 1 d . U . . .
F1 F 0.4861(6) 0.7699(3) 0.3659(3) 0.097(2) Uani 1 1 d . . . . .
F2 F 0.4632(6) 0.7560(4) 0.4732(3) 0.099(2) Uani 1 1 d . . . . .
F3 F 0.5515(5) 0.6705(4) 0.4189(3) 0.111(2) Uani 1 1 d . . . . .
O4 O 0.3248(7) 0.6795(4) 0.3365(2) 0.0741(19) Uani 1 1 d . . . . .
O5 O 0.2210(11) 0.7627(7) 0.4133(7) 0.215(6) Uani 1 1 d . U . . .
O6 O 0.3172(7) 0.6450(6) 0.4511(3) 0.122(3) Uani 1 1 d . . . . .
C40 C 0.4528(9) 0.7291(5) 0.4153(4) 0.059(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn51 P51 2.4669(17) . ?
Mn51 N51 2.047(5) . ?
Mn51 N52 2.045(5) . ?
Mn51 C69 1.810(6) . ?
Mn51 C70 1.800(7) . ?
Mn51 C71 1.832(6) . ?
P51 C72 1.863(6) . ?
P51 C78 1.848(12) . ?
P51 C78' 1.852(11) . ?
P51 C84 1.856(5) . ?
O51 C69 1.150(7) . ?
O52 C70 1.151(8) . ?
O53 C71 1.139(7) . ?
N51 C51 1.357(7) . ?
N51 C55 1.354(7) . ?
N52 C56 1.378(7) . ?
N52 C60 1.342(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.374(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(8) . ?
C53 C54 1.394(8) . ?
C53 C61 1.526(8) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(8) . ?
C55 C56 1.471(8) . ?
C56 C57 1.371(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.395(8) . ?
C58 C59 1.379(8) . ?
C58 C65 1.534(8) . ?
C59 H59 0.9300 . ?
C59 C60 1.371(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.553(8) . ?
C61 C63 1.532(9) . ?
C61 C64 1.519(9) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.545(9) . ?
C65 C67 1.545(10) . ?
C65 C68 1.519(9) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C72 H72 0.9800 . ?
C72 C73 1.526(8) . ?
C72 C77 1.538(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 C74 1.518(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.536(8) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.506(9) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.528(8) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78 0.9800 . ?
C78 C79' 1.537(14) . ?
C78 C83 1.538(17) . ?
C78' H78' 0.9800 . ?
C78' C79 1.538(13) . ?
C78' C83' 1.536(17) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.507(14) . ?
C79' H79C 0.9700 . ?
C79' H79D 0.9700 . ?
C79' C80' 1.517(15) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 C81 1.532(15) . ?
C80' H80C 0.9700 . ?
C80' H80D 0.9700 . ?
C80' C81' 1.515(15) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.491(14) . ?
C81' H81C 0.9700 . ?
C81' H81D 0.9700 . ?
C81' C82' 1.511(15) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83' 1.512(13) . ?
C82' H82C 0.9700 . ?
C82' H82D 0.9700 . ?
C82' C83 1.535(14) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83' H83C 0.9700 . ?
C83' H83D 0.9700 . ?
C84 H84 0.9800 . ?
C84 C85 1.528(8) . ?
C84 C89 1.535(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.527(8) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.524(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.515(9) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C89 1.529(9) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
Mn1 P1 2.4445(18) . ?
Mn1 N1 2.055(5) . ?
Mn1 N2 2.047(5) . ?
Mn1 C19 1.809(6) . ?
Mn1 C20 1.811(7) . ?
Mn1 C21 1.834(7) . ?
P1 C22 1.871(6) . ?
P1 C28 1.876(6) . ?
P1 C34 1.867(5) . ?
O1 C19 1.148(7) . ?
O2 C20 1.143(7) . ?
O3 C21 1.147(8) . ?
N1 C1 1.346(7) . ?
N1 C5 1.362(7) . ?
N2 C6 1.366(7) . ?
N2 C10 1.350(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.392(9) . ?
C3 C4 1.404(8) . ?
C3 C11 1.531(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(8) . ?
C5 C6 1.470(8) . ?
C6 C7 1.391(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(7) . ?
C8 C9 1.386(8) . ?
C8 C15 1.517(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.553(9) . ?
C11 C13 1.514(9) . ?
C11 C14 1.520(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.542(8) . ?
C15 C17 1.517(9) . ?
C15 C18 1.537(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.542(7) . ?
C22 C27 1.521(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.547(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.492(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.528(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.531(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C29 1.543(8) . ?
C28 C33 1.517(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.513(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.520(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.520(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.546(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9800 . ?
C34 C35 1.545(8) . ?
C34 C39 1.507(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.537(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.485(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.534(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.542(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
S51 O54 1.443(9) . ?
S51 O55 1.465(6) . ?
S51 O56 1.401(11) . ?
S51 C91 1.795(10) . ?
F51 C91 1.312(11) . ?
F52 C91 1.331(11) . ?
F53 C91 1.301(10) . ?
S51' O54' 1.418(16) . ?
S51' O55' 1.471(16) . ?
S51' O56' 1.360(8) . ?
S51' C91' 1.837(16) . ?
F51' C91' 1.319(17) . ?
F52' C91' 1.331(19) . ?
F53' C91' 1.310(17) . ?
S1 O4 1.394(6) . ?
S1 O5 1.383(10) . ?
S1 O6 1.441(8) . ?
S1 C40 1.768(9) . ?
F1 C40 1.325(9) . ?
F2 C40 1.327(9) . ?
F3 C40 1.376(11) . ?

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
N51 Mn51 P51 93.35(13) . . ?
N52 Mn51 P51 92.85(13) . . ?
N52 Mn51 N51 78.69(18) . . ?
C69 Mn51 P51 88.15(19) . . ?
C69 Mn51 N51 175.7(2) . . ?
C69 Mn51 N52 97.2(2) . . ?
C69 Mn51 C71 88.5(3) . . ?
C70 Mn51 P51 90.9(2) . . ?
C70 Mn51 N51 94.9(2) . . ?
C70 Mn51 N52 172.8(2) . . ?
C70 Mn51 C69 89.1(3) . . ?
C70 Mn51 C71 89.8(3) . . ?
C71 Mn51 P51 176.59(18) . . ?
C71 Mn51 N51 89.9(2) . . ?
C71 Mn51 N52 86.8(2) . . ?
C72 P51 Mn51 116.73(19) . . ?
C78 P51 Mn51 116.1(6) . . ?
C78 P51 C72 105.2(8) . . ?
C78 P51 C84 100.4(8) . . ?
C78' P51 Mn51 110.6(5) . . ?
C78' P51 C72 101.9(6) . . ?
C78' P51 C84 110.4(7) . . ?
C84 P51 Mn51 113.56(19) . . ?
C84 P51 C72 102.7(2) . . ?
C51 N51 Mn51 127.2(4) . . ?
C55 N51 Mn51 116.5(4) . . ?
C55 N51 C51 116.3(5) . . ?
C56 N52 Mn51 116.0(4) . . ?
C60 N52 Mn51 127.3(4) . . ?
C60 N52 C56 116.6(5) . . ?
N51 C51 H51 118.3 . . ?
N51 C51 C52 123.4(5) . . ?
C52 C51 H51 118.3 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(5) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 116.1(5) . . ?
C52 C53 C61 121.6(5) . . ?
C54 C53 C61 122.3(5) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(5) . . ?
C55 C54 H54 119.6 . . ?
N51 C55 C54 122.6(5) . . ?
N51 C55 C56 114.4(5) . . ?
C54 C55 C56 122.9(5) . . ?
N52 C56 C55 114.1(5) . . ?
C57 C56 N52 121.8(5) . . ?
C57 C56 C55 124.0(5) . . ?
C56 C57 H57 119.4 . . ?
C56 C57 C58 121.2(5) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C65 119.7(6) . . ?
C59 C58 C57 116.0(5) . . ?
C59 C58 C65 124.2(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.1(5) . . ?
C60 C59 H59 119.4 . . ?
N52 C60 C59 123.2(5) . . ?
N52 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C53 C61 C62 107.1(5) . . ?
C53 C61 C63 109.9(5) . . ?
C63 C61 C62 108.6(5) . . ?
C64 C61 C53 112.2(5) . . ?
C64 C61 C62 108.8(5) . . ?
C64 C61 C63 110.2(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C65 C66 109.1(5) . . ?
C58 C65 C67 108.0(5) . . ?
C66 C65 C67 110.0(6) . . ?
C68 C65 C58 112.0(6) . . ?
C68 C65 C66 109.7(6) . . ?
C68 C65 C67 108.0(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O51 C69 Mn51 174.2(5) . . ?
O52 C70 Mn51 175.5(7) . . ?
O53 C71 Mn51 177.5(5) . . ?
P51 C72 H72 106.1 . . ?
C73 C72 P51 114.6(4) . . ?
C73 C72 H72 106.1 . . ?
C73 C72 C77 110.8(5) . . ?
C77 C72 P51 112.5(4) . . ?
C77 C72 H72 106.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 C72 110.8(5) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C73 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C73 C74 C75 110.4(5) . . ?
H74A C74 H74B 108.1 . . ?
C75 C74 H74A 109.6 . . ?
C75 C74 H74B 109.6 . . ?
C74 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C76 C75 C74 111.5(5) . . ?
C76 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
C75 C76 H76A 109.3 . . ?
C75 C76 H76B 109.3 . . ?
C75 C76 C77 111.7(5) . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 H76A 109.3 . . ?
C77 C76 H76B 109.3 . . ?
C72 C77 H77A 109.4 . . ?
C72 C77 H77B 109.4 . . ?
C76 C77 C72 111.3(5) . . ?
C76 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
P51 C78 H78 103.4 . . ?
C79' C78 P51 117.4(11) . . ?
C79' C78 H78 103.4 . . ?
C79' C78 C83 108.0(13) . . ?
C83 C78 P51 119.0(13) . . ?
C83 C78 H78 103.4 . . ?
P51 C78' H78' 103.6 . . ?
C79 C78' P51 120.2(9) . . ?
C79 C78' H78' 103.6 . . ?
C83' C78' P51 116.9(11) . . ?
C83' C78' H78' 103.6 . . ?
C83' C78' C79 106.7(11) . . ?
C78' C79 H79A 109.0 . . ?
C78' C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C80 C79 C78' 112.7(11) . . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
C78 C79' H79C 108.1 . . ?
C78 C79' H79D 108.1 . . ?
H79C C79' H79D 107.3 . . ?
C80' C79' C78 116.6(13) . . ?
C80' C79' H79C 108.1 . . ?
C80' C79' H79D 108.1 . . ?
C79 C80 H80A 109.1 . . ?
C79 C80 H80B 109.1 . . ?
C79 C80 C81 112.4(13) . . ?
H80A C80 H80B 107.9 . . ?
C81 C80 H80A 109.1 . . ?
C81 C80 H80B 109.1 . . ?
C79' C80' H80C 109.1 . . ?
C79' C80' H80D 109.1 . . ?
H80C C80' H80D 107.9 . . ?
C81' C80' C79' 112.4(14) . . ?
C81' C80' H80C 109.1 . . ?
C81' C80' H80D 109.1 . . ?
C80 C81 H81A 109.0 . . ?
C80 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 C80 113.0(12) . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C80' C81' H81C 109.3 . . ?
C80' C81' H81D 109.3 . . ?
H81C C81' H81D 108.0 . . ?
C82' C81' C80' 111.6(13) . . ?
C82' C81' H81C 109.3 . . ?
C82' C81' H81D 109.3 . . ?
C81 C82 H82A 109.0 . . ?
C81 C82 H82B 109.0 . . ?
C81 C82 C83' 113.0(11) . . ?
H82A C82 H82B 107.8 . . ?
C83' C82 H82A 109.0 . . ?
C83' C82 H82B 109.0 . . ?
C81' C82' H82C 109.0 . . ?
C81' C82' H82D 109.0 . . ?
C81' C82' C83 113.1(13) . . ?
H82C C82' H82D 107.8 . . ?
C83 C82' H82C 109.0 . . ?
C83 C82' H82D 109.0 . . ?
C78 C83 H83A 109.4 . . ?
C78 C83 H83B 109.4 . . ?
C82' C83 C78 111.3(11) . . ?
C82' C83 H83A 109.4 . . ?
C82' C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C78' C83' H83C 108.0 . . ?
C78' C83' H83D 108.0 . . ?
C82 C83' C78' 117.3(11) . . ?
C82 C83' H83C 108.0 . . ?
C82 C83' H83D 108.0 . . ?
H83C C83' H83D 107.2 . . ?
P51 C84 H84 105.0 . . ?
C85 C84 P51 114.8(4) . . ?
C85 C84 H84 105.0 . . ?
C85 C84 C89 107.7(5) . . ?
C89 C84 P51 118.1(4) . . ?
C89 C84 H84 105.0 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 C84 110.7(5) . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
C87 C86 C85 110.3(5) . . ?
C87 C86 H86A 109.6 . . ?
C87 C86 H86B 109.6 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C88 C87 C86 110.6(5) . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C87 C88 H88A 109.1 . . ?
C87 C88 H88B 109.1 . . ?
C87 C88 C89 112.5(6) . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 H88A 109.1 . . ?
C89 C88 H88B 109.1 . . ?
C84 C89 H89A 109.7 . . ?
C84 C89 H89B 109.7 . . ?
C88 C89 C84 109.8(5) . . ?
C88 C89 H89A 109.7 . . ?
C88 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
N1 Mn1 P1 95.45(14) . . ?
N2 Mn1 P1 92.43(13) . . ?
N2 Mn1 N1 78.38(18) . . ?
C19 Mn1 P1 86.3(2) . . ?
C19 Mn1 N1 176.6(2) . . ?
C19 Mn1 N2 98.6(2) . . ?
C19 Mn1 C20 90.2(3) . . ?
C19 Mn1 C21 86.8(3) . . ?
C20 Mn1 P1 92.1(2) . . ?
C20 Mn1 N1 92.7(2) . . ?
C20 Mn1 N2 170.4(2) . . ?
C20 Mn1 C21 91.1(3) . . ?
C21 Mn1 P1 172.3(2) . . ?
C21 Mn1 N1 91.4(2) . . ?
C21 Mn1 N2 85.5(2) . . ?
C22 P1 Mn1 110.84(18) . . ?
C22 P1 C28 103.2(3) . . ?
C28 P1 Mn1 114.4(2) . . ?
C34 P1 Mn1 118.3(2) . . ?
C34 P1 C22 103.7(3) . . ?
C34 P1 C28 105.0(3) . . ?
C1 N1 Mn1 126.9(4) . . ?
C1 N1 C5 116.5(5) . . ?
C5 N1 Mn1 116.6(4) . . ?
C6 N2 Mn1 116.0(4) . . ?
C10 N2 Mn1 127.0(4) . . ?
C10 N2 C6 116.8(5) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(6) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 116.0(5) . . ?
C2 C3 C11 122.5(5) . . ?
C4 C3 C11 121.5(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 122.8(5) . . ?
N1 C5 C6 113.6(5) . . ?
C4 C5 C6 123.6(5) . . ?
N2 C6 C5 114.9(5) . . ?
N2 C6 C7 122.3(5) . . ?
C7 C6 C5 122.5(5) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C15 122.3(5) . . ?
C9 C8 C7 116.3(5) . . ?
C9 C8 C15 121.3(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 123.1(5) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C3 C11 C12 106.4(5) . . ?
C13 C11 C3 110.8(5) . . ?
C13 C11 C12 109.6(5) . . ?
C13 C11 C14 109.7(6) . . ?
C14 C11 C3 111.3(5) . . ?
C14 C11 C12 109.0(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 C16 112.4(5) . . ?
C8 C15 C17 108.7(5) . . ?
C8 C15 C18 108.7(5) . . ?
C17 C15 C16 108.2(5) . . ?
C17 C15 C18 110.1(5) . . ?
C18 C15 C16 108.6(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 Mn1 176.7(5) . . ?
O2 C20 Mn1 175.4(6) . . ?
O3 C21 Mn1 176.0(6) . . ?
P1 C22 H22 105.0 . . ?
C23 C22 P1 112.2(4) . . ?
C23 C22 H22 105.0 . . ?
C27 C22 P1 120.1(4) . . ?
C27 C22 H22 105.0 . . ?
C27 C22 C23 108.2(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.9(5) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.7(5) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.1(6) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C25 C26 C27 111.3(6) . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C22 C27 C26 111.6(5) . . ?
C22 C27 H27A 109.3 . . ?
C22 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
P1 C28 H28 105.1 . . ?
C29 C28 P1 114.2(4) . . ?
C29 C28 H28 105.1 . . ?
C33 C28 P1 117.1(4) . . ?
C33 C28 H28 105.1 . . ?
C33 C28 C29 109.1(5) . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.9(5) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C29 C30 C31 111.6(5) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.1(5) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.2(5) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C28 C33 C32 112.8(5) . . ?
C28 C33 H33A 109.0 . . ?
C28 C33 H33B 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
P1 C34 H34 106.3 . . ?
C35 C34 P1 111.8(4) . . ?
C35 C34 H34 106.3 . . ?
C39 C34 P1 114.8(4) . . ?
C39 C34 H34 106.3 . . ?
C39 C34 C35 110.7(5) . . ?
C34 C35 H35A 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.5(5) . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 C35 112.5(6) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C36 C37 C38 111.6(6) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C37 C38 C39 109.4(5) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C34 C39 C38 110.5(5) . . ?
C34 C39 H39A 109.6 . . ?
C34 C39 H39B 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
O54 S51 O55 114.5(7) . . ?
O54 S51 C91 102.9(7) . . ?
O55 S51 C91 104.9(4) . . ?
O56 S51 O54 114.2(9) . . ?
O56 S51 O55 114.2(6) . . ?
O56 S51 C91 104.5(7) . . ?
F51 C91 S51 113.6(7) . . ?
F51 C91 F52 105.6(9) . . ?
F52 C91 S51 111.4(7) . . ?
F53 C91 S51 112.7(7) . . ?
F53 C91 F51 108.9(8) . . ?
F53 C91 F52 104.1(8) . . ?
O54' S51' O55' 115.3(19) . . ?
O54' S51' C91' 104.2(16) . . ?
O55' S51' C91' 99.2(13) . . ?
O56' S51' O54' 121.9(19) . . ?
O56' S51' O55' 112.2(11) . . ?
O56' S51' C91' 99.2(8) . . ?
F51' C91' S51' 115.2(14) . . ?
F51' C91' F52' 107.0(17) . . ?
F52' C91' S51' 108.5(15) . . ?
F53' C91' S51' 114.8(14) . . ?
F53' C91' F51' 107.8(18) . . ?
F53' C91' F52' 102.5(19) . . ?
O4 S1 O6 112.0(5) . . ?
O4 S1 C40 103.4(4) . . ?
O5 S1 O4 120.9(7) . . ?
O5 S1 O6 114.3(8) . . ?
O5 S1 C40 100.6(7) . . ?
O6 S1 C40 102.2(4) . . ?
F1 C40 S1 114.8(6) . . ?
F1 C40 F2 109.6(7) . . ?
F1 C40 F3 103.3(7) . . ?
F2 C40 S1 116.6(6) . . ?
F2 C40 F3 102.7(7) . . ?
F3 C40 S1 108.4(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn51 P51 C72 C73 71.0(4) . . . . ?
Mn51 P51 C72 C77 -56.8(5) . . . . ?
Mn51 P51 C78 C79' 166.2(14) . . . . ?
Mn51 P51 C78 C83 33(2) . . . . ?
Mn51 P51 C78' C79 153.1(14) . . . . ?
Mn51 P51 C78' C83' -75.0(14) . . . . ?
Mn51 P51 C84 C85 63.7(5) . . . . ?
Mn51 P51 C84 C89 -167.5(4) . . . . ?
Mn51 N51 C51 C52 179.0(4) . . . . ?
Mn51 N51 C55 C54 -176.9(4) . . . . ?
Mn51 N51 C55 C56 6.3(6) . . . . ?
Mn51 N52 C56 C55 -0.6(6) . . . . ?
Mn51 N52 C56 C57 -176.5(4) . . . . ?
Mn51 N52 C60 C59 175.7(4) . . . . ?
P51 C72 C73 C74 174.5(4) . . . . ?
P51 C72 C77 C76 -175.6(4) . . . . ?
P51 C78 C79' C80' 170.5(15) . . . . ?
P51 C78 C83 C82' -169.0(14) . . . . ?
P51 C78' C79 C80 -168.6(13) . . . . ?
P51 C78' C83' C82 170.7(11) . . . . ?
P51 C84 C85 C86 -164.5(4) . . . . ?
P51 C84 C89 C88 168.5(5) . . . . ?
N51 C51 C52 C53 -0.5(9) . . . . ?
N51 C55 C56 N52 -3.7(7) . . . . ?
N51 C55 C56 C57 172.1(5) . . . . ?
N52 C56 C57 C58 1.0(8) . . . . ?
C51 N51 C55 C54 5.3(8) . . . . ?
C51 N51 C55 C56 -171.5(5) . . . . ?
C51 C52 C53 C54 2.6(8) . . . . ?
C51 C52 C53 C61 -176.3(5) . . . . ?
C52 C53 C54 C55 -0.9(8) . . . . ?
C52 C53 C61 C62 78.0(7) . . . . ?
C52 C53 C61 C63 -39.8(8) . . . . ?
C52 C53 C61 C64 -162.8(6) . . . . ?
C53 C54 C55 N51 -3.2(8) . . . . ?
C53 C54 C55 C56 173.3(5) . . . . ?
C54 C53 C61 C62 -100.9(6) . . . . ?
C54 C53 C61 C63 141.3(6) . . . . ?
C54 C53 C61 C64 18.4(8) . . . . ?
C54 C55 C56 N52 179.6(5) . . . . ?
C54 C55 C56 C57 -4.7(8) . . . . ?
C55 N51 C51 C52 -3.4(8) . . . . ?
C55 C56 C57 C58 -174.4(5) . . . . ?
C56 N52 C60 C59 0.1(8) . . . . ?
C56 C57 C58 C59 -1.3(8) . . . . ?
C56 C57 C58 C65 176.1(5) . . . . ?
C57 C58 C59 C60 1.1(8) . . . . ?
C57 C58 C65 C66 58.8(8) . . . . ?
C57 C58 C65 C67 -60.8(7) . . . . ?
C57 C58 C65 C68 -179.6(5) . . . . ?
C58 C59 C60 N52 -0.5(9) . . . . ?
C59 C58 C65 C66 -124.0(7) . . . . ?
C59 C58 C65 C67 116.4(7) . . . . ?
C59 C58 C65 C68 -2.4(8) . . . . ?
C60 N52 C56 C55 175.5(4) . . . . ?
C60 N52 C56 C57 -0.3(7) . . . . ?
C61 C53 C54 C55 178.0(5) . . . . ?
C65 C58 C59 C60 -176.3(5) . . . . ?
C72 P51 C78 C79' 35.5(19) . . . . ?
C72 P51 C78 C83 -97.8(16) . . . . ?
C72 P51 C78' C79 28.3(17) . . . . ?
C72 P51 C78' C83' 160.2(11) . . . . ?
C72 P51 C84 C85 -169.3(4) . . . . ?
C72 P51 C84 C89 -40.5(6) . . . . ?
C72 C73 C74 C75 57.5(7) . . . . ?
C73 C72 C77 C76 54.6(7) . . . . ?
C73 C74 C75 C76 -56.8(7) . . . . ?
C74 C75 C76 C77 55.1(7) . . . . ?
C75 C76 C77 C72 -54.0(7) . . . . ?
C77 C72 C73 C74 -56.8(6) . . . . ?
C78 P51 C72 C73 -158.6(8) . . . . ?
C78 P51 C72 C77 73.6(8) . . . . ?
C78 P51 C84 C85 -61.0(8) . . . . ?
C78 P51 C84 C89 67.8(8) . . . . ?
C78 C79' C80' C81' 50(2) . . . . ?
C78' P51 C72 C73 -168.3(8) . . . . ?
C78' P51 C72 C77 63.8(8) . . . . ?
C78' P51 C84 C85 -61.3(7) . . . . ?
C78' P51 C84 C89 67.6(7) . . . . ?
C78' C79 C80 C81 -57(2) . . . . ?
C79 C78' C83' C82 -51.4(18) . . . . ?
C79 C80 C81 C82 51(2) . . . . ?
C79' C78 C83 C82' 54(2) . . . . ?
C79' C80' C81' C82' -48(3) . . . . ?
C80 C81 C82 C83' -45(2) . . . . ?
C80' C81' C82' C83 54(2) . . . . ?
C81 C82 C83' C78' 48(2) . . . . ?
C81' C82' C83 C78 -58(2) . . . . ?
C83 C78 C79' C80' -52(2) . . . . ?
C83' C78' C79 C80 55.2(19) . . . . ?
C84 P51 C72 C73 -53.9(5) . . . . ?
C84 P51 C72 C77 178.2(4) . . . . ?
C84 P51 C78 C79' -71.0(18) . . . . ?
C84 P51 C78 C83 155.8(15) . . . . ?
C84 P51 C78' C79 -80.4(16) . . . . ?
C84 P51 C78' C83' 51.6(13) . . . . ?
C84 C85 C86 C87 -59.8(7) . . . . ?
C85 C84 C89 C88 -59.5(7) . . . . ?
C85 C86 C87 C88 54.6(8) . . . . ?
C86 C87 C88 C89 -54.2(9) . . . . ?
C87 C88 C89 C84 57.2(8) . . . . ?
C89 C84 C85 C86 61.7(7) . . . . ?
Mn1 P1 C22 C23 -67.7(4) . . . . ?
Mn1 P1 C22 C27 163.6(4) . . . . ?
Mn1 P1 C28 C29 -164.4(4) . . . . ?
Mn1 P1 C28 C33 -35.2(5) . . . . ?
Mn1 P1 C34 C35 61.9(5) . . . . ?
Mn1 P1 C34 C39 -65.1(5) . . . . ?
Mn1 N1 C1 C2 177.4(4) . . . . ?
Mn1 N1 C5 C4 -175.5(4) . . . . ?
Mn1 N1 C5 C6 5.8(6) . . . . ?
Mn1 N2 C6 C5 -3.5(6) . . . . ?
Mn1 N2 C6 C7 -176.9(4) . . . . ?
Mn1 N2 C10 C9 174.0(4) . . . . ?
P1 C22 C23 C24 167.0(4) . . . . ?
P1 C22 C27 C26 -171.9(5) . . . . ?
P1 C28 C29 C30 -172.9(4) . . . . ?
P1 C28 C33 C32 175.0(4) . . . . ?
P1 C34 C35 C36 174.4(5) . . . . ?
P1 C34 C39 C38 -173.2(4) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N1 C5 C6 N2 -1.5(7) . . . . ?
N1 C5 C6 C7 171.9(5) . . . . ?
N2 C6 C7 C8 3.1(8) . . . . ?
C1 N1 C5 C4 4.3(8) . . . . ?
C1 N1 C5 C6 -174.4(5) . . . . ?
C1 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C3 C11 -175.9(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C11 C12 88.4(7) . . . . ?
C2 C3 C11 C13 -30.7(8) . . . . ?
C2 C3 C11 C14 -153.0(6) . . . . ?
C3 C4 C5 N1 -3.1(8) . . . . ?
C3 C4 C5 C6 175.5(5) . . . . ?
C4 C3 C11 C12 -89.4(7) . . . . ?
C4 C3 C11 C13 151.5(6) . . . . ?
C4 C3 C11 C14 29.2(8) . . . . ?
C4 C5 C6 N2 179.8(5) . . . . ?
C4 C5 C6 C7 -6.8(8) . . . . ?
C5 N1 C1 C2 -2.4(8) . . . . ?
C5 C6 C7 C8 -169.8(5) . . . . ?
C6 N2 C10 C9 -0.7(8) . . . . ?
C6 C7 C8 C9 -2.1(8) . . . . ?
C6 C7 C8 C15 175.9(5) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C7 C8 C15 C16 0.3(8) . . . . ?
C7 C8 C15 C17 -119.5(6) . . . . ?
C7 C8 C15 C18 120.6(6) . . . . ?
C8 C9 C10 N2 1.6(9) . . . . ?
C9 C8 C15 C16 178.2(5) . . . . ?
C9 C8 C15 C17 58.4(7) . . . . ?
C9 C8 C15 C18 -61.5(7) . . . . ?
C10 N2 C6 C5 171.8(5) . . . . ?
C10 N2 C6 C7 -1.6(8) . . . . ?
C11 C3 C4 C5 177.7(5) . . . . ?
C15 C8 C9 C10 -178.1(5) . . . . ?
C22 P1 C28 C29 75.1(5) . . . . ?
C22 P1 C28 C33 -155.6(5) . . . . ?
C22 P1 C34 C35 -174.9(4) . . . . ?
C22 P1 C34 C39 58.0(5) . . . . ?
C22 C23 C24 C25 58.6(7) . . . . ?
C23 C22 C27 C26 57.5(7) . . . . ?
C23 C24 C25 C26 -55.9(8) . . . . ?
C24 C25 C26 C27 55.2(8) . . . . ?
C25 C26 C27 C22 -56.6(8) . . . . ?
C27 C22 C23 C24 -58.3(7) . . . . ?
C28 P1 C22 C23 55.2(5) . . . . ?
C28 P1 C22 C27 -73.5(5) . . . . ?
C28 P1 C34 C35 -67.0(5) . . . . ?
C28 P1 C34 C39 165.9(5) . . . . ?
C28 C29 C30 C31 -56.4(7) . . . . ?
C29 C28 C33 C32 -53.4(7) . . . . ?
C29 C30 C31 C32 56.3(7) . . . . ?
C30 C31 C32 C33 -55.6(7) . . . . ?
C31 C32 C33 C28 55.9(8) . . . . ?
C33 C28 C29 C30 53.9(7) . . . . ?
C34 P1 C22 C23 164.5(4) . . . . ?
C34 P1 C22 C27 35.7(6) . . . . ?
C34 P1 C28 C29 -33.2(5) . . . . ?
C34 P1 C28 C33 96.1(5) . . . . ?
C34 C35 C36 C37 55.0(8) . . . . ?
C35 C34 C39 C38 59.2(7) . . . . ?
C35 C36 C37 C38 -55.9(8) . . . . ?
C36 C37 C38 C39 56.4(8) . . . . ?
C37 C38 C39 C34 -58.2(8) . . . . ?
C39 C34 C35 C36 -56.4(7) . . . . ?
O54 S51 C91 F51 -55.0(9) . . . . ?
O54 S51 C91 F52 64.1(9) . . . . ?
O54 S51 C91 F53 -179.4(9) . . . . ?
O55 S51 C91 F51 -175.0(7) . . . . ?
O55 S51 C91 F52 -56.0(8) . . . . ?
O55 S51 C91 F53 60.6(8) . . . . ?
O56 S51 C91 F51 64.5(10) . . . . ?
O56 S51 C91 F52 -176.4(9) . . . . ?
O56 S51 C91 F53 -59.8(10) . . . . ?
O54' S51' C91' F51' 53(3) . . . . ?
O54' S51' C91' F52' -67(2) . . . . ?
O54' S51' C91' F53' 179(2) . . . . ?
O55' S51' C91' F51' -66(2) . . . . ?
O55' S51' C91' F52' 174.2(18) . . . . ?
O55' S51' C91' F53' 60(2) . . . . ?
O56' S51' C91' F51' 179.6(16) . . . . ?
O56' S51' C91' F52' 59.7(17) . . . . ?
O56' S51' C91' F53' -54.3(18) . . . . ?
O4 S1 C40 F1 47.7(8) . . . . ?
O4 S1 C40 F2 177.8(7) . . . . ?
O4 S1 C40 F3 -67.1(6) . . . . ?
O5 S1 C40 F1 -77.8(10) . . . . ?
O5 S1 C40 F2 52.2(10) . . . . ?
O5 S1 C40 F3 167.4(8) . . . . ?
O6 S1 C40 F1 164.2(8) . . . . ?
O6 S1 C40 F2 -65.7(9) . . . . ?
O6 S1 C40 F3 49.4(7) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 2 28 0.1483 -2.3467 1.5623 27.8970 -0.0841 0.2067 0.9748
-3 -27 1 0.0394 -3.2062 -27.4440 1.2498 0.3682 -0.8858 0.2824
3 2 -28 0.1368 2.7144 1.9241 -27.6175 0.0364 -0.0918 -0.9951
3 28 1 0.0859 3.0610 27.5960 0.5452 -0.3743 0.9008 -0.2201
13 1 -13 0.0141 13.3832 1.1966 -12.9038 0.7751 0.2293 -0.5887
-14 -1 10 0.0396 -13.9253 -0.7043 10.4034 -0.8281 -0.2452 0.5041
0 -1 5 0.1555 0.0002 -1.0015 5.0012 0.0379 0.0077 0.1802
5 5 -4 0.0292 4.9984 5.0016 -4.0013 0.1984 0.2289 -0.2260
4 3 5 0.1395 3.9991 2.9990 5.0009 0.2076 0.2149 0.1099
2 -5 -1 0.0410 1.9974 -5.0014 -1.0005 0.2257 -0.1146 -0.0168
-2 5 1 0.0640 -1.9974 5.0014 1.0005 -0.2257 0.1146 0.0168

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil.'
_olex2_submission_original_sample_id 'sample 4'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ex4012
_database_code_depnum_ccdc_archive 'CCDC 1920530'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2019-06-03 deposited with the CCDC.	2019-09-19 downloaded from the CCDC.
;
_audit_creation_date             2014-09-17
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H39 Mn N2 O3 P, C F3 O3 S'
_chemical_formula_sum            'C40 H39 F3 Mn N2 O6 P S'
_chemical_formula_weight         818.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H39 F3 Mn N2 O6 P S'
_chemical_oxdiff_usercomment     '@ 120 K sample 5'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.1455(10)
_cell_length_b                   10.5546(3)
_cell_length_c                   20.3195(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.524(3)
_cell_angle_gamma                90
_cell_volume                     7856.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15745
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.0310
_cell_measurement_theta_min      3.3700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of pentane and acetone by vapour diffusion'
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.0809
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.846
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   27.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -92.00   24.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -19.0000  -30.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -45.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   77.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  178.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -86.00    9.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  8 omega  -36.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   38.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  -56.00  -11.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -57.0000   60.0000 45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0074404000
_diffrn_orient_matrix_UB_12      -0.0210079000
_diffrn_orient_matrix_UB_13      -0.0325675000
_diffrn_orient_matrix_UB_21      0.0170548000
_diffrn_orient_matrix_UB_22      0.0105682000
_diffrn_orient_matrix_UB_23      -0.0104268000
_diffrn_orient_matrix_UB_31      0.0053466000
_diffrn_orient_matrix_UB_32      -0.0629590000
_diffrn_orient_matrix_UB_33      0.0091374000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6611
_reflns_number_total             8027
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+16.4268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          
;
The t-butyl groun containing C11 was modelled over two sites, as indicated by electron density peaks, with occupancy ratio 0.607:0.393(6). The geometry of both disorder componenets was restrained to be similar to that of the ordered t-butyl ground (containing C15). The triflate anion was refined as disordered over two sites, pivoting about the carbon atom, with occupancy ratio 0.518:0.482(2). No geometric restraints were used on the disordered triflate.



#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

213_ALERT_2_C Atom C16             has ADP max/min Ratio .....        3.1 prolat
220_ALERT_2_C Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.9 Ratio
222_ALERT_3_C Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        4.1 Ratio
601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         33 Ang3

Not significant

#===============================================================================
;

# start Validation Reply Form
_vrf_PLAT213_ex4012              
;
PROBLEM: Atom C16             has ADP max/min Ratio .....        3.1 prolat
RESPONSE: Please see _refine_special_details.
;


_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C11', C15', C14', C13', C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Same fragment restrains
{C15, C16, C17, C18}
as
{C11, C12, C13, C14}
{C15, C16, C17, C18}
as
{C11', C13', C14', C15'}
4. Others
 Sof(S004)=Sof(F1')=Sof(F2')=Sof(F3')=Sof(O4')=Sof(O5')=Sof(O6')=1-FVAR(1)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
 Sof(C11')=Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14')=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15')=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C13'(H13D,H13E,
 H13F), C14'(H14D,H14E,H14F), C15'(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.35631(2) 0.13999(3) 0.59943(2) 0.01856(10) Uani 1 1 d . . . . .
P1 P 0.30877(2) 0.19692(6) 0.65926(3) 0.02169(14) Uani 1 1 d . . . . .
O1 O 0.41425(5) 0.06782(16) 0.52146(8) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.33103(5) -0.12589(18) 0.59733(11) 0.0453(5) Uani 1 1 d . . . . .
O3 O 0.31060(5) 0.19014(17) 0.46881(8) 0.0315(4) Uani 1 1 d . . . . .
N1 N 0.37793(5) 0.31797(17) 0.60564(9) 0.0193(4) Uani 1 1 d . . . . .
N2 N 0.39275(5) 0.12841(18) 0.68662(9) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.37000(7) 0.4110(2) 0.56040(11) 0.0267(5) Uani 1 1 d . . . . .
H1 H 0.3502 0.3991 0.5248 0.032 Uiso 1 1 calc R . . . .
C2 C 0.38920(8) 0.5226(2) 0.56325(13) 0.0371(7) Uani 1 1 d . . . . .
H2 H 0.3827 0.5849 0.5296 0.045 Uiso 1 1 calc R . . . .
C3 C 0.41810(8) 0.5456(2) 0.61472(14) 0.0407(7) Uani 1 1 d . . . . .
C4 C 0.42517(7) 0.4514(2) 0.66318(12) 0.0278(5) Uani 1 1 d . . . . .
H4 H 0.4438 0.4642 0.7007 0.033 Uiso 1 1 calc R . . . .
C5 C 0.40553(6) 0.3397(2) 0.65735(10) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.41280(6) 0.2336(2) 0.70449(10) 0.0205(5) Uani 1 1 d . . . . .
C7 C 0.43878(6) 0.2392(2) 0.76234(11) 0.0237(5) Uani 1 1 d . . . . .
H7 H 0.4517 0.3158 0.7740 0.028 Uiso 1 1 calc R . . . .
C8 C 0.44591(6) 0.1333(3) 0.80317(11) 0.0296(6) Uani 1 1 d . . . . .
C9 C 0.42522(6) 0.0254(3) 0.78352(12) 0.0332(6) Uani 1 1 d . . . . .
H9 H 0.4290 -0.0495 0.8097 0.040 Uiso 1 1 calc R . . . .
C10 C 0.39935(6) 0.0265(2) 0.72655(12) 0.0280(5) Uani 1 1 d . . . . .
H10 H 0.3855 -0.0483 0.7149 0.034 Uiso 1 1 calc R . . . .
C11 C 0.44647(16) 0.6604(4) 0.6082(3) 0.0323(13) Uani 0.607(6) 1 d . . P A 1
C12 C 0.4218(3) 0.7787(11) 0.5946(6) 0.062(4) Uani 0.607(6) 1 d . . P A 1
H12A H 0.4065 0.7710 0.5507 0.094 Uiso 0.607(6) 1 calc GR . P A 1
H12B H 0.4371 0.8546 0.5956 0.094 Uiso 0.607(6) 1 calc GR . P A 1
H12C H 0.4063 0.7855 0.6290 0.094 Uiso 0.607(6) 1 calc GR . P A 1
C13 C 0.47278(15) 0.6773(5) 0.6734(3) 0.0558(19) Uani 0.607(6) 1 d . . P A 1
H13A H 0.4589 0.6858 0.7102 0.084 Uiso 0.607(6) 1 calc GR . P A 1
H13B H 0.4875 0.7536 0.6708 0.084 Uiso 0.607(6) 1 calc GR . P A 1
H13C H 0.4889 0.6033 0.6811 0.084 Uiso 0.607(6) 1 calc GR . P A 1
C14 C 0.46902(14) 0.6382(5) 0.5523(3) 0.0519(16) Uani 0.607(6) 1 d . . P A 1
H14A H 0.4833 0.5601 0.5613 0.078 Uiso 0.607(6) 1 calc GR . P A 1
H14B H 0.4856 0.7098 0.5504 0.078 Uiso 0.607(6) 1 calc GR . P A 1
H14C H 0.4526 0.6304 0.5095 0.078 Uiso 0.607(6) 1 calc GR . P A 1
C11' C 0.4342(2) 0.6682(7) 0.6300(4) 0.0221(16) Uani 0.393(6) 1 d . . P A 2
C13' C 0.4190(4) 0.7713(16) 0.5792(8) 0.037(3) Uani 0.393(6) 1 d . . P A 2
H13D H 0.4198 0.7410 0.5339 0.055 Uiso 0.393(6) 1 calc GR . P A 2
H13E H 0.4338 0.8482 0.5878 0.055 Uiso 0.393(6) 1 calc GR . P A 2
H13F H 0.3937 0.7904 0.5838 0.055 Uiso 0.393(6) 1 calc GR . P A 2
C14' C 0.4364(3) 0.7211(6) 0.7007(3) 0.050(2) Uani 0.393(6) 1 d . . P A 2
H14D H 0.4117 0.7303 0.7112 0.075 Uiso 0.393(6) 1 calc GR . P A 2
H14E H 0.4484 0.8041 0.7035 0.075 Uiso 0.393(6) 1 calc GR . P A 2
H14F H 0.4505 0.6630 0.7327 0.075 Uiso 0.393(6) 1 calc GR . P A 2
C15' C 0.4722(2) 0.6394(6) 0.6151(5) 0.043(2) Uani 0.393(6) 1 d . . P A 2
H15A H 0.4851 0.5846 0.6502 0.065 Uiso 0.393(6) 1 calc GR . P A 2
H15B H 0.4857 0.7188 0.6137 0.065 Uiso 0.393(6) 1 calc GR . P A 2
H15C H 0.4701 0.5964 0.5719 0.065 Uiso 0.393(6) 1 calc GR . P A 2
C15 C 0.47458(7) 0.1331(3) 0.86641(12) 0.0412(7) Uani 1 1 d . . . . .
C16 C 0.45507(10) 0.1082(5) 0.92537(14) 0.0772(14) Uani 1 1 d . . . . .
H16A H 0.4400 0.1816 0.9322 0.116 Uiso 1 1 calc GR . . . .
H16B H 0.4731 0.0939 0.9656 0.116 Uiso 1 1 calc GR . . . .
H16C H 0.4395 0.0331 0.9163 0.116 Uiso 1 1 calc GR . . . .
C17 C 0.49654(8) 0.2540(3) 0.87522(14) 0.0499(8) Uani 1 1 d . . . . .
H17A H 0.5074 0.2698 0.8352 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.5160 0.2459 0.9140 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.4805 0.3248 0.8822 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.50143(9) 0.0225(4) 0.86170(19) 0.0683(11) Uani 1 1 d . . . . .
H18A H 0.4879 -0.0575 0.8561 0.102 Uiso 1 1 calc GR . . . .
H18B H 0.5195 0.0191 0.9027 0.102 Uiso 1 1 calc GR . . . .
H18C H 0.5139 0.0360 0.8234 0.102 Uiso 1 1 calc GR . . . .
C19 C 0.39253(6) 0.0947(2) 0.55248(10) 0.0202(5) Uani 1 1 d . . . . .
C20 C 0.34067(6) -0.0220(2) 0.59901(12) 0.0281(5) Uani 1 1 d . . . . .
C21 C 0.32721(6) 0.1706(2) 0.52064(11) 0.0219(5) Uani 1 1 d . . . . .
C22 C 0.29760(6) 0.3662(2) 0.65704(10) 0.0233(5) Uani 1 1 d . . . . .
C23 C 0.26342(7) 0.4083(3) 0.62511(13) 0.0336(6) Uani 1 1 d . . . . .
H23 H 0.2452 0.3483 0.6079 0.040 Uiso 1 1 calc R . . . .
C24 C 0.25589(7) 0.5365(3) 0.61835(14) 0.0416(7) Uani 1 1 d . . . . .
H24 H 0.2325 0.5635 0.5969 0.050 Uiso 1 1 calc R . . . .
C25 C 0.28194(7) 0.6256(3) 0.64240(13) 0.0353(6) Uani 1 1 d . . . . .
H25 H 0.2766 0.7134 0.6372 0.042 Uiso 1 1 calc R . . . .
C26 C 0.31600(7) 0.5857(2) 0.67429(12) 0.0293(5) Uani 1 1 d . . . . .
H26 H 0.3340 0.6465 0.6913 0.035 Uiso 1 1 calc R . . . .
C27 C 0.32381(6) 0.4575(2) 0.68147(11) 0.0253(5) Uani 1 1 d . . . . .
H27 H 0.3472 0.4312 0.7032 0.030 Uiso 1 1 calc R . . . .
C28 C 0.32051(6) 0.1467(2) 0.74662(11) 0.0249(5) Uani 1 1 d . . . . .
C29 C 0.33710(6) 0.2255(3) 0.79734(11) 0.0298(5) Uani 1 1 d . . . . .
H29 H 0.3397 0.3134 0.7891 0.036 Uiso 1 1 calc R . . . .
C30 C 0.34992(7) 0.1758(3) 0.86065(12) 0.0368(6) Uani 1 1 d . . . . .
H30 H 0.3613 0.2300 0.8952 0.044 Uiso 1 1 calc R . . . .
C31 C 0.34611(7) 0.0483(3) 0.87325(13) 0.0395(7) Uani 1 1 d . . . . .
H31 H 0.3550 0.0150 0.9163 0.047 Uiso 1 1 calc R . . . .
C32 C 0.32932(7) -0.0311(3) 0.82316(13) 0.0375(6) Uani 1 1 d . . . . .
H32 H 0.3265 -0.1186 0.8319 0.045 Uiso 1 1 calc R . . . .
C33 C 0.31668(7) 0.0177(3) 0.76026(12) 0.0311(6) Uani 1 1 d . . . . .
H33 H 0.3053 -0.0371 0.7259 0.037 Uiso 1 1 calc R . . . .
C34 C 0.26432(6) 0.1200(2) 0.63425(11) 0.0248(5) Uani 1 1 d . . . . .
C35 C 0.25515(6) 0.0551(2) 0.57431(12) 0.0301(5) Uani 1 1 d . . . . .
H35 H 0.2723 0.0498 0.5445 0.036 Uiso 1 1 calc R . . . .
C36 C 0.22102(7) -0.0023(3) 0.55756(13) 0.0337(6) Uani 1 1 d . . . . .
H36 H 0.2152 -0.0477 0.5168 0.040 Uiso 1 1 calc R . . . .
C37 C 0.19569(7) 0.0067(3) 0.60004(12) 0.0332(6) Uani 1 1 d . . . . .
H37 H 0.1724 -0.0321 0.5885 0.040 Uiso 1 1 calc R . . . .
C38 C 0.20439(7) 0.0727(3) 0.65964(12) 0.0343(6) Uani 1 1 d . . . . .
H38 H 0.1869 0.0800 0.6886 0.041 Uiso 1 1 calc R . . . .
C39 C 0.23839(6) 0.1280(3) 0.67700(12) 0.0300(6) Uani 1 1 d . . . . .
H39 H 0.2442 0.1717 0.7183 0.036 Uiso 1 1 calc R . . . .
S1 S 0.40837(3) 0.52384(13) 0.85339(6) 0.0236(4) Uani 0.518(2) 1 d . . P B 1
S004 S 0.40910(3) 0.59703(13) 0.82216(7) 0.0241(4) Uani 0.482(2) 1 d . . P B 2
F1 F 0.42799(12) 0.7628(3) 0.8690(2) 0.0528(11) Uani 0.518(2) 1 d . . P B 1
F1' F 0.44103(11) 0.7582(4) 0.9120(2) 0.0471(10) Uani 0.482(2) 1 d . . P B 2
F2 F 0.3852(4) 0.7100(15) 0.9237(11) 0.054(4) Uani 0.518(2) 1 d . . P B 1
F2' F 0.3829(4) 0.7107(15) 0.9156(12) 0.043(3) Uani 0.482(2) 1 d . . P B 2
F3 F 0.43650(9) 0.6564(4) 0.95981(16) 0.0379(8) Uani 0.518(2) 1 d . . P B 1
F3' F 0.43004(13) 0.5769(5) 0.95121(19) 0.0563(11) Uani 0.482(2) 1 d . . P B 2
O4 O 0.38114(13) 0.5565(6) 0.7971(2) 0.0491(14) Uani 0.518(2) 1 d . . P B 1
O4' O 0.39584(12) 0.7043(4) 0.7815(2) 0.0442(11) Uani 0.482(2) 1 d . . P B 2
O5 O 0.39626(10) 0.4354(3) 0.89931(18) 0.0396(9) Uani 0.518(2) 1 d . . P B 1
O5' O 0.38287(14) 0.5000(5) 0.8264(3) 0.0446(13) Uani 0.482(2) 1 d . . P B 2
O6 O 0.44421(12) 0.5015(4) 0.8385(2) 0.0281(9) Uani 0.518(2) 1 d . . P B 1
O6' O 0.44491(13) 0.5522(5) 0.8144(2) 0.0308(10) Uani 0.482(2) 1 d . . P B 2
C40 C 0.41544(7) 0.6674(2) 0.90388(13) 0.0314(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P1 2.3807(6) . ?
Mn1 N1 2.0386(19) . ?
Mn1 N2 2.0475(18) . ?
Mn1 C19 1.836(2) . ?
Mn1 C20 1.805(3) . ?
Mn1 C21 1.807(2) . ?
P1 C22 1.833(2) . ?
P1 C28 1.835(2) . ?
P1 C34 1.835(2) . ?
O1 C19 1.139(3) . ?
O2 C20 1.152(3) . ?
O3 C21 1.148(3) . ?
N1 C1 1.344(3) . ?
N1 C5 1.361(3) . ?
N2 C6 1.352(3) . ?
N2 C10 1.346(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 C4 1.393(3) . ?
C3 C11 1.625(6) . ?
C3 C11' 1.438(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 C6 1.470(3) . ?
C6 C7 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(3) . ?
C8 C9 1.395(4) . ?
C8 C15 1.528(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.546(9) . ?
C11 C13 1.520(7) . ?
C11 C14 1.537(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11' C13' 1.541(11) . ?
C11' C14' 1.531(9) . ?
C11' C15' 1.521(9) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
C15 C16 1.522(4) . ?
C15 C17 1.509(4) . ?
C15 C18 1.548(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C23 1.399(3) . ?
C22 C27 1.401(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(3) . ?
C28 C33 1.402(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 C39 1.402(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(3) . ?
C39 H39 0.9500 . ?
S1 O4 1.438(5) . ?
S1 O5 1.443(4) . ?
S1 O6 1.433(4) . ?
S1 C40 1.824(3) . ?
S004 O4' 1.439(4) . ?
S004 O5' 1.426(5) . ?
S004 O6' 1.445(5) . ?
S004 C40 1.798(3) . ?
F1 C40 1.357(4) . ?
F1' C40 1.341(4) . ?
F2 C40 1.334(15) . ?
F2' C40 1.350(13) . ?
F3 C40 1.274(4) . ?
F3' C40 1.399(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 P1 93.08(5) . . ?
N1 Mn1 N2 78.71(7) . . ?
N2 Mn1 P1 90.75(5) . . ?
C19 Mn1 P1 179.20(7) . . ?
C19 Mn1 N1 87.54(8) . . ?
C19 Mn1 N2 89.87(8) . . ?
C20 Mn1 P1 88.63(8) . . ?
C20 Mn1 N1 174.95(9) . . ?
C20 Mn1 N2 96.53(9) . . ?
C20 Mn1 C19 90.80(10) . . ?
C20 Mn1 C21 91.18(10) . . ?
C21 Mn1 P1 91.25(7) . . ?
C21 Mn1 N1 93.53(9) . . ?
C21 Mn1 N2 172.08(9) . . ?
C21 Mn1 C19 88.20(9) . . ?
C22 P1 Mn1 114.67(7) . . ?
C22 P1 C28 108.79(11) . . ?
C22 P1 C34 103.57(11) . . ?
C28 P1 Mn1 110.09(7) . . ?
C34 P1 Mn1 117.16(8) . . ?
C34 P1 C28 101.49(10) . . ?
C1 N1 Mn1 126.26(15) . . ?
C1 N1 C5 117.2(2) . . ?
C5 N1 Mn1 116.24(14) . . ?
C6 N2 Mn1 116.06(14) . . ?
C10 N2 Mn1 126.72(16) . . ?
C10 N2 C6 117.20(19) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 116.0(2) . . ?
C2 C3 C11 119.9(3) . . ?
C2 C3 C11' 124.2(4) . . ?
C4 C3 C11 122.7(3) . . ?
C4 C3 C11' 117.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 114.08(19) . . ?
C4 C5 C6 123.88(19) . . ?
N2 C6 C5 114.65(18) . . ?
N2 C6 C7 122.4(2) . . ?
C7 C6 C5 123.0(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 116.4(2) . . ?
C7 C8 C15 122.7(2) . . ?
C9 C8 C15 120.9(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C12 C11 C3 104.1(7) . . ?
C13 C11 C3 110.4(4) . . ?
C13 C11 C12 109.7(7) . . ?
C13 C11 C14 108.1(5) . . ?
C14 C11 C3 112.7(4) . . ?
C14 C11 C12 111.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C11' C13' 113.4(9) . . ?
C3 C11' C14' 119.1(6) . . ?
C3 C11' C15' 98.3(5) . . ?
C14' C11' C13' 109.1(9) . . ?
C15' C11' C13' 104.9(8) . . ?
C15' C11' C14' 110.6(7) . . ?
C11' C13' H13D 109.5 . . ?
C11' C13' H13E 109.5 . . ?
C11' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11' C14' H14D 109.5 . . ?
C11' C14' H14E 109.5 . . ?
C11' C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C11' C15' H15A 109.5 . . ?
C11' C15' H15B 109.5 . . ?
C11' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C8 C15 C18 108.4(2) . . ?
C16 C15 C8 107.8(2) . . ?
C16 C15 C18 108.3(3) . . ?
C17 C15 C8 112.7(2) . . ?
C17 C15 C16 111.8(3) . . ?
C17 C15 C18 107.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 Mn1 177.73(19) . . ?
O2 C20 Mn1 178.3(2) . . ?
O3 C21 Mn1 175.83(19) . . ?
C23 C22 P1 120.33(19) . . ?
C23 C22 C27 118.0(2) . . ?
C27 C22 P1 121.37(17) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.9(2) . . ?
C26 C27 H27 119.6 . . ?
C29 C28 P1 123.41(19) . . ?
C29 C28 C33 118.9(2) . . ?
C33 C28 P1 117.16(18) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.9(2) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P1 122.65(17) . . ?
C35 C34 C39 118.6(2) . . ?
C39 C34 P1 118.75(18) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(2) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
O4 S1 O5 114.6(3) . . ?
O4 S1 C40 105.4(3) . . ?
O5 S1 C40 101.81(17) . . ?
O6 S1 O4 115.3(3) . . ?
O6 S1 O5 115.5(2) . . ?
O6 S1 C40 101.7(2) . . ?
O4' S004 O6' 115.4(3) . . ?
O4' S004 C40 100.67(19) . . ?
O5' S004 O4' 115.3(3) . . ?
O5' S004 O6' 114.9(3) . . ?
O5' S004 C40 103.1(3) . . ?
O6' S004 C40 104.7(2) . . ?
F1 C40 S1 110.6(2) . . ?
F1' C40 S004 113.0(2) . . ?
F1' C40 F2' 111.9(9) . . ?
F1' C40 F3' 102.5(3) . . ?
F2 C40 S1 113.6(9) . . ?
F2 C40 F1 106.7(8) . . ?
F2' C40 S004 108.6(10) . . ?
F2' C40 F3' 111.5(9) . . ?
F3 C40 S1 115.9(2) . . ?
F3 C40 F1 108.7(3) . . ?
F3 C40 F2 100.6(10) . . ?
F3' C40 S004 109.2(3) . . ?

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
C14' H14D O4' 0.98 1.66 2.412(9) 130.6 .
C14' H14F O6' 0.98 2.07 2.895(9) 140.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 P1 C22 C23 114.51(18) . . . . ?
Mn1 P1 C22 C27 -59.54(19) . . . . ?
Mn1 P1 C28 C29 94.8(2) . . . . ?
Mn1 P1 C28 C33 -76.67(19) . . . . ?
Mn1 P1 C34 C35 -15.0(2) . . . . ?
Mn1 P1 C34 C39 165.57(16) . . . . ?
Mn1 N1 C1 C2 -170.7(2) . . . . ?
Mn1 N1 C5 C4 172.80(17) . . . . ?
Mn1 N1 C5 C6 -5.8(2) . . . . ?
Mn1 N2 C6 C5 -0.9(2) . . . . ?
Mn1 N2 C6 C7 -179.63(16) . . . . ?
Mn1 N2 C10 C9 177.93(18) . . . . ?
P1 C22 C23 C24 -174.5(2) . . . . ?
P1 C22 C27 C26 174.33(17) . . . . ?
P1 C28 C29 C30 -170.85(19) . . . . ?
P1 C28 C33 C32 171.62(19) . . . . ?
P1 C34 C35 C36 179.7(2) . . . . ?
P1 C34 C39 C38 179.2(2) . . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
N1 C5 C6 N2 4.4(3) . . . . ?
N1 C5 C6 C7 -176.9(2) . . . . ?
N2 C6 C7 C8 2.2(3) . . . . ?
C1 N1 C5 C4 -1.0(3) . . . . ?
C1 N1 C5 C6 -179.60(19) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C11 165.2(4) . . . . ?
C1 C2 C3 C11' -165.6(4) . . . . ?
C2 C3 C4 C5 3.4(4) . . . . ?
C2 C3 C11 C12 55.5(7) . . . . ?
C2 C3 C11 C13 173.2(4) . . . . ?
C2 C3 C11 C14 -65.8(5) . . . . ?
C2 C3 C11' C13' -5.8(10) . . . . ?
C2 C3 C11' C14' 124.6(6) . . . . ?
C2 C3 C11' C15' -116.1(5) . . . . ?
C3 C4 C5 N1 -1.9(4) . . . . ?
C3 C4 C5 C6 176.5(2) . . . . ?
C4 C3 C11 C12 -138.1(6) . . . . ?
C4 C3 C11 C13 -20.5(6) . . . . ?
C4 C3 C11 C14 100.6(4) . . . . ?
C4 C3 C11' C13' -169.0(7) . . . . ?
C4 C3 C11' C14' -38.6(8) . . . . ?
C4 C3 C11' C15' 80.6(6) . . . . ?
C4 C5 C6 N2 -174.2(2) . . . . ?
C4 C5 C6 C7 4.5(3) . . . . ?
C5 N1 C1 C2 2.4(3) . . . . ?
C5 C6 C7 C8 -176.4(2) . . . . ?
C6 N2 C10 C9 -0.1(3) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C6 C7 C8 C15 178.8(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C8 C15 C16 117.9(3) . . . . ?
C7 C8 C15 C17 -6.0(4) . . . . ?
C7 C8 C15 C18 -125.1(3) . . . . ?
C8 C9 C10 N2 0.8(4) . . . . ?
C9 C8 C15 C16 -61.9(4) . . . . ?
C9 C8 C15 C17 174.2(3) . . . . ?
C9 C8 C15 C18 55.1(3) . . . . ?
C10 N2 C6 C5 177.33(19) . . . . ?
C10 N2 C6 C7 -1.4(3) . . . . ?
C11 C3 C4 C5 -163.5(4) . . . . ?
C11' C3 C4 C5 168.0(4) . . . . ?
C15 C8 C9 C10 179.8(2) . . . . ?
C22 P1 C28 C29 -31.6(2) . . . . ?
C22 P1 C28 C33 156.90(18) . . . . ?
C22 P1 C34 C35 112.3(2) . . . . ?
C22 P1 C34 C39 -67.1(2) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C27 C22 C23 C24 -0.3(4) . . . . ?
C28 P1 C22 C23 -121.74(19) . . . . ?
C28 P1 C22 C27 64.2(2) . . . . ?
C28 P1 C34 C35 -134.9(2) . . . . ?
C28 P1 C34 C39 45.7(2) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C29 C28 C33 C32 -0.3(4) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C28 -0.3(4) . . . . ?
C33 C28 C29 C30 0.5(3) . . . . ?
C34 P1 C22 C23 -14.4(2) . . . . ?
C34 P1 C22 C27 171.58(18) . . . . ?
C34 P1 C28 C29 -140.4(2) . . . . ?
C34 P1 C28 C33 48.1(2) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C34 C39 C38 -0.2(4) . . . . ?
C35 C36 C37 C38 -0.3(4) . . . . ?
C36 C37 C38 C39 -0.8(4) . . . . ?
C37 C38 C39 C34 1.1(4) . . . . ?
C39 C34 C35 C36 -0.8(4) . . . . ?
O4 S1 C40 F1 -61.6(4) . . . . ?
O4 S1 C40 F2 58.4(10) . . . . ?
O4 S1 C40 F3 174.2(3) . . . . ?
O4' S004 C40 F1' -64.1(3) . . . . ?
O4' S004 C40 F2' 60.7(9) . . . . ?
O4' S004 C40 F3' -177.5(3) . . . . ?
O5 S1 C40 F1 178.5(3) . . . . ?
O5 S1 C40 F2 -61.5(10) . . . . ?
O5 S1 C40 F3 54.3(3) . . . . ?
O5' S004 C40 F1' 176.6(3) . . . . ?
O5' S004 C40 F2' -58.7(9) . . . . ?
O5' S004 C40 F3' 63.1(4) . . . . ?
O6 S1 C40 F1 59.0(3) . . . . ?
O6 S1 C40 F2 179.0(10) . . . . ?
O6 S1 C40 F3 -65.2(3) . . . . ?
O6' S004 C40 F1' 56.0(4) . . . . ?
O6' S004 C40 F2' -179.3(9) . . . . ?
O6' S004 C40 F3' -57.4(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -14 8 0.1256 -0.8028 -14.2752 8.0143 0.0449 -0.2481 0.9677
0 14 -8 0.1216 -0.1897 14.2815 -7.8952 -0.0415 0.2300 -0.9723
11 -13 -11 0.0960 11.2716 -13.4987 -11.2460 0.5660 0.1668 0.8074
-1 2 28 0.0313 -1.0494 2.4477 27.9589 -0.9542 -0.2836 0.0958
0 -1 -28 0.0418 -0.1082 -1.1215 -28.1630 0.9416 0.2800 -0.1873
5 0 1 0.0644 4.9994 -0.0000 1.0002 -0.0698 0.0748 0.0359
-1 0 0 0.0469 -1.0000 0.0000 -0.0000 0.0074 -0.0171 -0.0053
5 0 -1 0.0685 5.0001 -0.0000 -0.9998 -0.0046 0.0957 0.0176

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 'sample 5'
_olex2_submission_special_instructions 'No special instructions were received'
