# Electronic Supplementary Material (ESI) for Chemical Science.
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#  experimental, refinement, atomic coordinates,
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data_eh011_0m
_audit_creation_date             2013-12-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        '[(P2N2)Mn(CO)(dppm)][BArF]'
_chemical_formula_moiety         
'C56 H54 Mn N2 O P4, C32 H12 B F24, 0.72(C Cl2)'
_chemical_formula_sum            'C88.72 H66 B Cl1.44 F24 Mn N2 O P4'
_chemical_formula_weight         1872.75
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.1892(3)
_cell_length_b                   19.1512(7)
_cell_length_c                   22.8693(9)
_cell_angle_alpha                73.339(2)
_cell_angle_beta                 83.858(2)
_cell_angle_gamma                89.798(2)
_cell_volume                     4249.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.035
_cell_measurement_theta_min      2.269
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0453 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.9722.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1902
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64380
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.222
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14442
_reflns_number_total             18848
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         18848
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      1.133
_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)+(0.0335P)²+11.6749P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl4-C89 \\sim Cl3-C89 \\sim Cl1-C88 \\sim Cl2-C88
 with sigma of 0.02
 Cl1-Cl2 \\sim Cl4-Cl3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl2)
Uanis(Cl4) = Uanis(Cl3)
4. Others
 Fixed Sof: F22(0.54) F24(0.54) F23(0.54) Cl3(0.22) Cl4(0.22) C89(0.22)
 Cl2(0.5) Cl1(0.5) C88(0.5) F23A(0.46) F24A(0.46) F22A(0.46)
5.a Secondary CH2 refined with riding coordinates:
 C90(H90A,H90B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B), C13(H13A,
 H13B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C65(H65), C25(H25), C36(H36), C37(H37), C43(H43), C73(H73),
 C77(H77), C35(H35), C28(H28), C81(H81), C67(H67), C49(H49), C55(H55), C69(H69),
  C75(H75), C85(H85), C19(H19), C57(H57), C33(H33), C40(H40), C34(H34),
 C42(H42), C41(H41), C59(H59), C24(H24), C48(H48), C52(H52), C51(H51), C61(H61),
  C21(H21), C8(H8), C46(H46), C45(H45), C47(H47), C27(H27), C54(H54), C17(H17),
 C83(H83), C23(H23), C12(H12), C53(H53), C9(H9), C22(H22), C18(H18), C11(H11),
 C29(H29), C30(H30), C15(H15), C16(H16), C31(H31), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.24226(5) 0.43515(2) 0.17346(2) 0.01277(11) Uani 1 1 d . . . . .
P2 P 0.13612(8) 0.36075(4) 0.12811(4) 0.01402(17) Uani 1 1 d . . . . .
P3 P 0.33846(8) 0.34836(4) 0.24259(4) 0.01542(17) Uani 1 1 d . . . . .
P4 P 0.09968(8) 0.50652(4) 0.11108(4) 0.01365(16) Uani 1 1 d . . . . .
P1 P 0.30214(8) 0.50852(4) 0.22577(4) 0.01492(17) Uani 1 1 d . . . . .
F11 F 0.1056(2) -0.36502(12) 0.39091(11) 0.0338(5) Uani 1 1 d . . . . .
F17 F 0.1317(2) 0.16471(12) 0.39525(11) 0.0393(6) Uani 1 1 d . . . . .
F12 F -0.0545(3) -0.37642(12) 0.34057(11) 0.0396(6) Uani 1 1 d . . . . .
O1 O 0.4782(2) 0.47894(13) 0.08547(11) 0.0224(5) Uani 1 1 d . . . . .
F10 F -0.0665(3) -0.42889(11) 0.43776(11) 0.0411(6) Uani 1 1 d . . . . .
F8 F -0.4551(2) -0.27650(14) 0.50587(11) 0.0399(6) Uani 1 1 d . . . . .
F13 F -0.3906(2) 0.13878(12) 0.38632(11) 0.0407(6) Uani 1 1 d . . . . .
F9 F -0.3102(2) -0.29235(15) 0.56827(10) 0.0425(6) Uani 1 1 d . . . . .
F15 F -0.4597(2) 0.02796(13) 0.40963(12) 0.0423(6) Uani 1 1 d . . . . .
C90 C 0.0558(3) 0.43609(16) 0.07541(14) 0.0162(6) Uani 1 1 d . . . . .
H90A H 0.0956 0.4464 0.0323 0.019 Uiso 1 1 calc R U . . .
H90B H -0.0408 0.4279 0.0781 0.019 Uiso 1 1 calc R U . . .
F16 F 0.0860(3) 0.09896(14) 0.48782(11) 0.0477(7) Uani 1 1 d . . . . .
F7 F -0.3708(3) -0.18471(13) 0.52482(13) 0.0513(7) Uani 1 1 d . . . . .
N1 N 0.4583(3) 0.42474(15) 0.30924(13) 0.0189(6) Uani 1 1 d . . . . .
F14 F -0.3906(3) 0.07052(15) 0.47830(11) 0.0485(7) Uani 1 1 d . . . . .
F18 F 0.2254(2) 0.06282(14) 0.42725(13) 0.0475(7) Uani 1 1 d . . . . .
C1 C 0.3808(3) 0.46003(17) 0.11871(15) 0.0165(6) Uani 1 1 d . . . . .
C38 C 0.1570(3) 0.58466(16) 0.04547(14) 0.0150(6) Uani 1 1 d . . . . .
F20 F 0.4615(2) 0.00453(15) 0.14189(12) 0.0509(7) Uani 1 1 d . . . . .
C32 C -0.0535(3) 0.54033(17) 0.13937(14) 0.0160(6) Uani 1 1 d . . . . .
F3 F -0.2549(3) 0.08869(15) 0.07710(12) 0.0614(9) Uani 1 1 d . . . . .
C5 C 0.4564(3) 0.49453(19) 0.26206(15) 0.0212(7) Uani 1 1 d . . . . .
H5A H 0.5313 0.4974 0.2300 0.025 Uiso 1 1 calc R U . . .
H5B H 0.4692 0.5344 0.2807 0.025 Uiso 1 1 calc R U . . .
N2 N 0.1197(3) 0.40743(14) 0.26890(12) 0.0159(5) Uani 1 1 d . . . . .
F19 F 0.2705(3) 0.04629(15) 0.13082(14) 0.0640(9) Uani 1 1 d . . . . .
C50 C 0.2137(3) 0.31133(17) 0.07636(15) 0.0170(6) Uani 1 1 d . . . . .
C39 C 0.1038(3) 0.65379(17) 0.03735(15) 0.0197(7) Uani 1 1 d . . . . .
H39 H 0.0316 0.6606 0.0650 0.024 Uiso 1 1 calc R U . . .
C65 C -0.1940(3) -0.17550(18) 0.42346(15) 0.0192(7) Uani 1 1 d . . . . .
H65 H -0.2322 -0.1329 0.4305 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4220(3) 0.24911(19) 0.18019(16) 0.0218(7) Uani 1 1 d . . . . .
H25 H 0.4274 0.2899 0.1445 0.026 Uiso 1 1 calc R U . . .
C36 C -0.2844(3) 0.56835(19) 0.13572(17) 0.0234(7) Uani 1 1 d . . . . .
H36 H -0.3661 0.5634 0.1207 0.028 Uiso 1 1 calc R U . . .
F2 F -0.0769(3) 0.10942(16) 0.10958(19) 0.0901(14) Uani 1 1 d . . . . .
C44 C 0.0059(3) 0.29747(17) 0.17498(14) 0.0162(6) Uani 1 1 d . . . . .
C37 C -0.1745(3) 0.53369(18) 0.11769(15) 0.0195(7) Uani 1 1 d . . . . .
H37 H -0.1815 0.5051 0.0903 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4781(3) 0.36470(19) 0.28293(16) 0.0214(7) Uani 1 1 d . . . . .
H4A H 0.4917 0.3198 0.3161 0.026 Uiso 1 1 calc R U . . .
H4B H 0.5594 0.3748 0.2536 0.026 Uiso 1 1 calc R U . . .
C43 C 0.2611(3) 0.57621(17) 0.00355(14) 0.0170(6) Uani 1 1 d . . . . .
H43 H 0.2980 0.5296 0.0082 0.020 Uiso 1 1 calc R U . . .
C73 C 0.0252(3) 0.00913(17) 0.37777(16) 0.0210(7) Uani 1 1 d . . . . .
H73 H 0.1139 -0.0033 0.3688 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1898(3) 0.33930(17) 0.29774(14) 0.0171(6) Uani 1 1 d . . . . .
H3A H 0.1365 0.2950 0.3008 0.021 Uiso 1 1 calc R U . . .
H3B H 0.2125 0.3382 0.3390 0.021 Uiso 1 1 calc R U . . .
C77 C -0.2046(3) -0.00039(17) 0.37060(16) 0.0213(7) Uani 1 1 d . . . . .
H77 H -0.2764 -0.0192 0.3559 0.026 Uiso 1 1 calc R U . . .
C35 C -0.2759(3) 0.61029(19) 0.17558(17) 0.0247(8) Uani 1 1 d . . . . .
H35 H -0.3515 0.6342 0.1875 0.030 Uiso 1 1 calc R U . . .
C80 C 0.1043(3) -0.08894(17) 0.29882(17) 0.0218(7) Uani 1 1 d . . . . .
C28 C 0.3201(4) 0.64883(19) 0.14578(17) 0.0244(8) Uani 1 1 d . . . . .
H28 H 0.3369 0.6258 0.1142 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0747(3) 0.37073(18) 0.35245(15) 0.0184(7) Uani 1 1 d . . . . .
C58 C -0.2002(3) 0.00686(18) 0.16953(16) 0.0206(7) Uani 1 1 d . . . . .
C81 C 0.1552(3) -0.05540(18) 0.23801(18) 0.0251(8) Uani 1 1 d . . . . .
H81 H 0.0958 -0.0341 0.2090 0.030 Uiso 1 1 calc R U . . .
C67 C -0.1822(3) -0.30675(18) 0.45534(16) 0.0211(7) Uani 1 1 d . . . . .
H67 H -0.2096 -0.3530 0.4829 0.025 Uiso 1 1 calc R U . . .
C2 C 0.1687(3) 0.47114(18) 0.28753(15) 0.0176(7) Uani 1 1 d . . . . .
H2A H 0.2024 0.4551 0.3282 0.021 Uiso 1 1 calc R U . . .
H2B H 0.0987 0.5070 0.2884 0.021 Uiso 1 1 calc R U . . .
C72 C -0.0762(3) -0.02338(17) 0.35719(15) 0.0192(7) Uani 1 1 d . . . . .
C70 C -0.3419(3) -0.24819(19) 0.51494(17) 0.0238(7) Uani 1 1 d . . . . .
C49 C 0.0435(3) 0.23262(18) 0.21467(15) 0.0210(7) Uani 1 1 d . . . . .
H49 H 0.1343 0.2213 0.2150 0.025 Uiso 1 1 calc R U . . .
C55 C 0.3247(3) 0.34276(19) 0.03680(15) 0.0213(7) Uani 1 1 d . . . . .
H55 H 0.3593 0.3883 0.0380 0.026 Uiso 1 1 calc R U . . .
F21 F 0.3138(3) -0.05620(16) 0.11616(13) 0.0672(9) Uani 1 1 d . . . . .
C69 C -0.0464(3) -0.23253(18) 0.36639(16) 0.0208(7) Uani 1 1 d . . . . .
H69 H 0.0193 -0.2302 0.3331 0.025 Uiso 1 1 calc R U . . .
C76 C -0.2300(4) 0.04873(18) 0.40453(16) 0.0234(7) Uani 1 1 d . . . . .
C75 C -0.1273(4) 0.07857(18) 0.42530(16) 0.0250(8) Uani 1 1 d . . . . .
H75 H -0.1443 0.1118 0.4489 0.030 Uiso 1 1 calc R U . . .
C20 C 0.3814(3) 0.25832(18) 0.23692(15) 0.0182(7) Uani 1 1 d . . . . .
F5 F -0.3576(4) -0.23489(18) 0.22578(15) 0.0943(14) Uani 1 1 d . . . . .
C85 C 0.1974(3) -0.12028(18) 0.33869(18) 0.0252(8) Uani 1 1 d . . . . .
H85 H 0.1677 -0.1441 0.3805 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0808(4) 0.4175(2) 0.38894(17) 0.0263(8) Uani 1 1 d . . . . .
H19 H -0.0538 0.4672 0.3712 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5296(3) 0.4849(2) 0.38200(16) 0.0236(7) Uani 1 1 d . . . . .
C68 C -0.0872(3) -0.30091(18) 0.40597(16) 0.0210(7) Uani 1 1 d . . . . .
C26 C 0.2973(3) 0.60716(18) 0.20654(16) 0.0196(7) Uani 1 1 d . . . . .
C62 C -0.1958(4) 0.0823(2) 0.12666(18) 0.0288(8) Uani 1 1 d . . . . .
F6 F -0.4091(4) -0.16212(17) 0.1420(2) 0.0979(15) Uani 1 1 d . . . . .
C57 C -0.1439(3) -0.00496(18) 0.22411(16) 0.0196(7) Uani 1 1 d . . . . .
H57 H -0.1080 0.0355 0.2339 0.024 Uiso 1 1 calc R U . . .
C33 C -0.0471(3) 0.58235(17) 0.17994(15) 0.0193(7) Uani 1 1 d . . . . .
H33 H 0.0342 0.5871 0.1955 0.023 Uiso 1 1 calc R U . . .
C74 C 0.0002(4) 0.05933(17) 0.41111(15) 0.0219(7) Uani 1 1 d . . . . .
C40 C 0.1559(4) 0.71282(19) -0.01100(17) 0.0254(8) Uani 1 1 d . . . . .
H40 H 0.1194 0.7596 -0.0160 0.030 Uiso 1 1 calc R U . . .
C34 C -0.1573(3) 0.61727(19) 0.19804(16) 0.0237(7) Uani 1 1 d . . . . .
H34 H -0.1512 0.6457 0.2256 0.028 Uiso 1 1 calc R U . . .
C71 C -0.0267(4) -0.36719(19) 0.39459(17) 0.0264(8) Uani 1 1 d . . . . .
C64 C -0.0979(3) -0.16774(18) 0.37359(16) 0.0201(7) Uani 1 1 d . . . . .
C42 C 0.3114(3) 0.63486(19) -0.04480(16) 0.0229(7) Uani 1 1 d . . . . .
H42 H 0.3813 0.6281 -0.0735 0.027 Uiso 1 1 calc R U . . .
C13 C -0.0272(3) 0.39576(18) 0.28469(15) 0.0176(7) Uani 1 1 d . . . . .
H13A H -0.0569 0.3592 0.2656 0.021 Uiso 1 1 calc R U . . .
H13B H -0.0702 0.4421 0.2661 0.021 Uiso 1 1 calc R U . . .
C41 C 0.2598(4) 0.70355(19) -0.05138(16) 0.0254(8) Uani 1 1 d . . . . .
H41 H 0.2962 0.7441 -0.0838 0.030 Uiso 1 1 calc R U . . .
C82 C 0.2900(4) -0.05201(18) 0.21836(18) 0.0272(8) Uani 1 1 d . . . . .
C59 C -0.2568(3) -0.04973(19) 0.15372(18) 0.0249(8) Uani 1 1 d . . . . .
H59 H -0.2941 -0.0416 0.1161 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4547(4) 0.1810(2) 0.17488(19) 0.0304(8) Uani 1 1 d . . . . .
H24 H 0.4823 0.1750 0.1357 0.036 Uiso 1 1 calc R U . . .
C48 C -0.0510(4) 0.18441(19) 0.25379(16) 0.0264(8) Uani 1 1 d . . . . .
H48 H -0.0246 0.1403 0.2808 0.032 Uiso 1 1 calc R U . . .
C84 C 0.3319(4) -0.11783(18) 0.31924(19) 0.0271(8) Uani 1 1 d . . . . .
C52 C 0.2233(4) 0.2113(2) 0.03172(19) 0.0341(9) Uani 1 1 d . . . . .
H52 H 0.1886 0.1661 0.0299 0.041 Uiso 1 1 calc R U . . .
C66 C -0.2362(3) -0.24309(17) 0.46335(15) 0.0189(7) Uani 1 1 d . . . . .
C51 C 0.1625(4) 0.24517(19) 0.07334(17) 0.0246(8) Uani 1 1 d . . . . .
H51 H 0.0861 0.2232 0.0997 0.030 Uiso 1 1 calc R U . . .
C78 C 0.1109(4) 0.09561(19) 0.43069(17) 0.0271(8) Uani 1 1 d . . . . .
C61 C -0.1989(3) -0.13082(19) 0.24922(18) 0.0258(8) Uani 1 1 d . . . . .
H61 H -0.2003 -0.1789 0.2763 0.031 Uiso 1 1 calc R U . . .
C87 C 0.3341(4) -0.0148(2) 0.1524(2) 0.0342(10) Uani 1 1 d . . . . .
C6 C 0.5606(3) 0.4273(2) 0.35005(16) 0.0234(7) Uani 1 1 d . . . . .
H6A H 0.6481 0.4383 0.3256 0.028 Uiso 1 1 calc R U . . .
H6B H 0.5640 0.3792 0.3809 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3747(4) 0.1984(2) 0.28940(17) 0.0265(8) Uani 1 1 d . . . . .
H21 H 0.3484 0.2045 0.3287 0.032 Uiso 1 1 calc R U . . .
C60 C -0.2571(4) -0.11880(19) 0.19501(19) 0.0282(8) Uani 1 1 d . . . . .
C8 C 0.4147(4) 0.4785(2) 0.42144(18) 0.0336(9) Uani 1 1 d . . . . .
H8 H 0.3599 0.4358 0.4306 0.040 Uiso 1 1 calc R U . . .
C46 C -0.2213(4) 0.2644(2) 0.21441(17) 0.0263(8) Uani 1 1 d . . . . .
H46 H -0.3123 0.2753 0.2142 0.032 Uiso 1 1 calc R U . . .
C45 C -0.1273(3) 0.31318(18) 0.17523(16) 0.0195(7) Uani 1 1 d . . . . .
H45 H -0.1543 0.3574 0.1486 0.023 Uiso 1 1 calc R U . . .
C79 C -0.3671(4) 0.0709(2) 0.41991(17) 0.0295(8) Uani 1 1 d . . . . .
C47 C -0.1834(4) 0.2004(2) 0.25346(17) 0.0293(8) Uani 1 1 d . . . . .
H47 H -0.2480 0.1673 0.2802 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2759(4) 0.6412(2) 0.2529(2) 0.0351(9) Uani 1 1 d . . . . .
H27 H 0.2635 0.6129 0.2948 0.042 Uiso 1 1 calc R U . . .
C56 C -0.1385(3) -0.07469(17) 0.26525(16) 0.0190(7) Uani 1 1 d . . . . .
F4 F -0.2306(4) -0.21138(19) 0.1458(2) 0.0955(13) Uani 1 1 d . . . . .
F1 F -0.2573(4) 0.12830(15) 0.15298(13) 0.0833(12) Uani 1 1 d . . . . .
F22 F 0.5477(7) -0.1286(5) 0.3468(4) 0.070(2) Uani 0.54 1 d . U P A 1
C54 C 0.3852(4) 0.3089(2) -0.00412(17) 0.0287(8) Uani 1 1 d . . . . .
H54 H 0.4618 0.3306 -0.0304 0.034 Uiso 1 1 calc R U . . .
C17 C -0.1685(5) 0.3224(2) 0.47714(19) 0.0409(11) Uani 1 1 d . . . . .
H17 H -0.1989 0.3060 0.5197 0.049 Uiso 1 1 calc R U . . .
B B -0.0528(4) -0.0886(2) 0.32406(19) 0.0203(8) Uani 1 1 d . . . . .
C83 C 0.3803(4) -0.08373(19) 0.25904(19) 0.0299(9) Uani 1 1 d . . . . .
H83 H 0.4721 -0.0820 0.2458 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4470(4) 0.1214(2) 0.2269(2) 0.0369(10) Uani 1 1 d . . . . .
H23 H 0.4698 0.0746 0.2233 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6088(4) 0.5473(2) 0.3697(2) 0.0356(9) Uani 1 1 d . . . . .
H12 H 0.6889 0.5522 0.3433 0.043 Uiso 1 1 calc R U . . .
F24 F 0.3918(8) -0.1440(5) 0.4193(3) 0.066(2) Uani 0.54 1 d . U P A 1
C53 C 0.3344(4) 0.2432(2) -0.00706(18) 0.0318(9) Uani 1 1 d . . . . .
H53 H 0.3755 0.2201 -0.0356 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3788(5) 0.5331(3) 0.4476(2) 0.0487(12) Uani 1 1 d . . . . .
H9 H 0.2997 0.5279 0.4747 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4065(4) 0.1302(2) 0.28372(19) 0.0359(10) Uani 1 1 d . . . . .
H22 H 0.4003 0.0892 0.3192 0.043 Uiso 1 1 calc R U . . .
C86 C 0.4267(4) -0.1532(2) 0.3642(2) 0.0369(9) Uani 1 1 d . U . . .
C18 C -0.1255(4) 0.3929(2) 0.45060(19) 0.0340(9) Uani 1 1 d . . . . .
H18 H -0.1264 0.4256 0.4750 0.041 Uiso 1 1 calc R U . . .
C63 C -0.3179(5) -0.1810(2) 0.1794(2) 0.0468(12) Uani 1 1 d . . . . .
C11 C 0.5718(5) 0.6024(3) 0.3958(2) 0.0489(13) Uani 1 1 d . . . . .
H11 H 0.6260 0.6453 0.3866 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3184(5) 0.7247(2) 0.1311(2) 0.0414(11) Uani 1 1 d . . . . .
H29 H 0.3346 0.7533 0.0895 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2934(5) 0.7579(2) 0.1765(3) 0.0503(13) Uani 1 1 d . . . . .
H30 H 0.2901 0.8095 0.1661 0.060 Uiso 1 1 calc R U . . .
C15 C -0.1187(5) 0.2991(2) 0.37966(19) 0.0405(11) Uani 1 1 d . . . . .
H15 H -0.1156 0.2658 0.3557 0.049 Uiso 1 1 calc R U . . .
C16 C -0.1672(6) 0.2754(2) 0.4414(2) 0.0547(15) Uani 1 1 d . . . . .
H16 H -0.1995 0.2266 0.4591 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2729(5) 0.7167(2) 0.2378(3) 0.0500(13) Uani 1 1 d . . . . .
H31 H 0.2569 0.7401 0.2691 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4577(6) 0.5953(3) 0.4345(2) 0.0562(15) Uani 1 1 d . . . . .
H10 H 0.4327 0.6331 0.4524 0.067 Uiso 1 1 calc R U . . .
F23 F 0.4243(8) -0.2242(3) 0.3742(4) 0.0666(19) Uani 0.54 1 d . U P A 1
Cl3 Cl -0.5647(12) 0.0608(4) -0.0151(3) 0.099(3) Uani 0.22 1 d D . P . .
Cl4 Cl -0.5348(12) -0.0862(4) -0.0009(3) 0.099(3) Uani 0.22 1 d D . P . .
C89 C -0.469(3) -0.0118(9) 0.010(2) 0.102(12) Uiso 0.22 1 d D . P . .
Cl2 Cl -0.0668(10) -0.0118(6) -0.0128(5) 0.239(4) Uani 0.5 1 d D . P B -1
Cl1 Cl 0.0353(9) -0.1289(5) 0.0700(4) 0.239(4) Uani 0.5 1 d D . P B -1
C88 C 0.0412(13) -0.0401(8) 0.0366(6) 0.098(6) Uani 0.5 1 d D . P B -1
F23A F 0.5040(9) -0.2008(5) 0.3437(4) 0.077(2) Uani 0.46 1 d . U P A 2
F24A F 0.3736(8) -0.1893(6) 0.4177(4) 0.082(3) Uani 0.46 1 d . U P A 2
F22A F 0.5139(9) -0.1068(5) 0.3713(5) 0.068(3) Uani 0.46 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P2 2.3181(9) . ?
Mn1 P3 2.2443(9) . ?
Mn1 P4 2.3076(9) . ?
Mn1 P1 2.2145(9) . ?
Mn1 C1 1.753(3) . ?
Mn1 N2 2.316(3) . ?
P2 C90 1.846(3) . ?
P2 C50 1.832(3) . ?
P2 C44 1.828(3) . ?
P3 C4 1.850(3) . ?
P3 C3 1.839(3) . ?
P3 C20 1.814(3) . ?
P4 C90 1.843(3) . ?
P4 C38 1.834(3) . ?
P4 C32 1.814(3) . ?
P1 C5 1.838(3) . ?
P1 C2 1.837(3) . ?
P1 C26 1.814(3) . ?
F11 C71 1.341(4) . ?
F17 C78 1.343(4) . ?
F12 C71 1.356(4) . ?
O1 C1 1.173(4) . ?
F10 C71 1.336(4) . ?
F8 C70 1.337(4) . ?
F13 C79 1.343(4) . ?
F9 C70 1.341(4) . ?
F15 C79 1.336(5) . ?
F16 C78 1.324(4) . ?
F7 C70 1.325(4) . ?
N1 C5 1.459(4) . ?
N1 C4 1.447(4) . ?
N1 C6 1.481(4) . ?
F14 C79 1.329(4) . ?
F18 C78 1.329(5) . ?
C38 C39 1.399(4) . ?
C38 C43 1.393(5) . ?
F20 C87 1.329(4) . ?
C32 C37 1.397(5) . ?
C32 C33 1.398(5) . ?
F3 C62 1.315(5) . ?
N2 C3 1.500(4) . ?
N2 C2 1.506(4) . ?
N2 C13 1.504(4) . ?
F19 C87 1.328(4) . ?
C50 C55 1.390(5) . ?
C50 C51 1.395(5) . ?
C39 C40 1.394(5) . ?
C65 C64 1.395(5) . ?
C65 C66 1.391(4) . ?
C25 C20 1.379(5) . ?
C25 C24 1.380(5) . ?
C36 C37 1.384(5) . ?
C36 C35 1.386(5) . ?
F2 C62 1.295(5) . ?
C44 C49 1.392(5) . ?
C44 C45 1.389(5) . ?
C43 C42 1.385(4) . ?
C73 C72 1.398(5) . ?
C73 C74 1.396(5) . ?
C77 C72 1.410(5) . ?
C77 C76 1.388(5) . ?
C35 C34 1.385(5) . ?
C80 C81 1.397(5) . ?
C80 C85 1.399(5) . ?
C80 B 1.644(5) . ?
C28 C26 1.385(5) . ?
C28 C29 1.395(5) . ?
C14 C19 1.385(5) . ?
C14 C13 1.510(4) . ?
C14 C15 1.387(5) . ?
C58 C62 1.493(5) . ?
C58 C57 1.388(5) . ?
C58 C59 1.383(5) . ?
C81 C82 1.394(5) . ?
C67 C68 1.385(5) . ?
C67 C66 1.387(5) . ?
C72 B 1.641(5) . ?
C70 C66 1.491(5) . ?
C49 C48 1.388(5) . ?
C55 C54 1.378(5) . ?
F21 C87 1.333(5) . ?
C69 C68 1.396(5) . ?
C69 C64 1.391(5) . ?
C76 C75 1.383(5) . ?
C76 C79 1.494(5) . ?
C75 C74 1.381(5) . ?
C20 C21 1.398(5) . ?
F5 C63 1.280(6) . ?
C85 C84 1.392(5) . ?
C19 C18 1.379(5) . ?
C7 C6 1.504(5) . ?
C7 C8 1.382(5) . ?
C7 C12 1.386(5) . ?
C68 C71 1.486(5) . ?
C26 C27 1.395(5) . ?
C62 F1 1.323(5) . ?
F6 C63 1.310(5) . ?
C57 C56 1.401(4) . ?
C33 C34 1.390(5) . ?
C74 C78 1.499(5) . ?
C40 C41 1.374(5) . ?
C64 B 1.643(5) . ?
C42 C41 1.389(5) . ?
C82 C87 1.491(6) . ?
C82 C83 1.391(5) . ?
C59 C60 1.387(5) . ?
C24 C23 1.388(6) . ?
C48 C47 1.383(5) . ?
C84 C83 1.381(6) . ?
C84 C86 1.502(5) . ?
C52 C51 1.392(5) . ?
C52 C53 1.386(6) . ?
C61 C60 1.391(5) . ?
C61 C56 1.396(5) . ?
C21 C22 1.383(5) . ?
C60 C63 1.491(5) . ?
C8 C9 1.377(6) . ?
C46 C45 1.392(5) . ?
C46 C47 1.375(5) . ?
C27 C31 1.387(6) . ?
C56 B 1.639(5) . ?
F4 C63 1.352(6) . ?
F22 C86 1.300(8) . ?
C54 C53 1.384(5) . ?
C17 C18 1.363(6) . ?
C17 C16 1.378(6) . ?
C23 C22 1.378(6) . ?
C12 C11 1.387(6) . ?
F24 C86 1.334(8) . ?
C9 C10 1.381(8) . ?
C86 F23 1.312(7) . ?
C86 F23A 1.354(9) . ?
C86 F24A 1.283(9) . ?
C86 F22A 1.315(9) . ?
C11 C10 1.367(8) . ?
C29 C30 1.366(7) . ?
C30 C31 1.391(7) . ?
C15 C16 1.390(6) . ?
Cl3 Cl4 1.259(15) 2_455 ?
Cl3 C89 1.691(16) . ?
Cl3 C89 0.977(19) 2_455 ?
Cl4 Cl3 1.259(15) 2_455 ?
Cl4 C89 1.83(2) 2_455 ?
Cl4 C89 1.667(17) . ?
C89 Cl3 0.977(19) 2_455 ?
C89 Cl4 1.83(2) 2_455 ?
C89 C89 0.86(4) 2_455 ?
Cl2 C88 1.641(11) . ?
Cl1 C88 1.651(13) . ?

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
P3 Mn1 P2 98.55(3) . . ?
P3 Mn1 P4 166.42(4) . . ?
P3 Mn1 N2 69.12(7) . . ?
P4 Mn1 P2 72.51(3) . . ?
P4 Mn1 N2 101.93(7) . . ?
P1 Mn1 P2 168.13(4) . . ?
P1 Mn1 P3 84.79(3) . . ?
P1 Mn1 P4 101.99(3) . . ?
P1 Mn1 N2 69.73(7) . . ?
C1 Mn1 P2 97.90(11) . . ?
C1 Mn1 P3 96.91(11) . . ?
C1 Mn1 P4 94.49(10) . . ?
C1 Mn1 P1 92.97(11) . . ?
C1 Mn1 N2 158.16(12) . . ?
N2 Mn1 P2 100.70(7) . . ?
C90 P2 Mn1 94.98(10) . . ?
C50 P2 Mn1 126.64(11) . . ?
C50 P2 C90 102.63(15) . . ?
C44 P2 Mn1 118.28(11) . . ?
C44 P2 C90 107.56(15) . . ?
C44 P2 C50 103.64(15) . . ?
C4 P3 Mn1 124.73(12) . . ?
C3 P3 Mn1 90.04(10) . . ?
C3 P3 C4 106.02(15) . . ?
C20 P3 Mn1 126.49(11) . . ?
C20 P3 C4 98.38(15) . . ?
C20 P3 C3 108.42(15) . . ?
C90 P4 Mn1 95.42(10) . . ?
C38 P4 Mn1 122.55(10) . . ?
C38 P4 C90 103.86(14) . . ?
C32 P4 Mn1 124.07(11) . . ?
C32 P4 C90 107.28(15) . . ?
C32 P4 C38 100.92(14) . . ?
C5 P1 Mn1 120.73(12) . . ?
C2 P1 Mn1 91.23(11) . . ?
C2 P1 C5 106.14(15) . . ?
C26 P1 Mn1 129.16(12) . . ?
C26 P1 C5 99.20(16) . . ?
C26 P1 C2 107.52(15) . . ?
P4 C90 P2 95.69(15) . . ?
C5 N1 C6 109.9(3) . . ?
C4 N1 C5 111.9(3) . . ?
C4 N1 C6 111.2(3) . . ?
O1 C1 Mn1 174.5(3) . . ?
C39 C38 P4 122.3(3) . . ?
C43 C38 P4 119.3(2) . . ?
C43 C38 C39 118.4(3) . . ?
C37 C32 P4 123.6(3) . . ?
C37 C32 C33 118.1(3) . . ?
C33 C32 P4 117.9(2) . . ?
N1 C5 P1 113.3(2) . . ?
C3 N2 Mn1 96.72(18) . . ?
C3 N2 C2 111.2(2) . . ?
C3 N2 C13 110.5(2) . . ?
C2 N2 Mn1 96.78(17) . . ?
C13 N2 Mn1 128.91(19) . . ?
C13 N2 C2 111.3(2) . . ?
C55 C50 P2 118.5(3) . . ?
C55 C50 C51 118.9(3) . . ?
C51 C50 P2 122.6(3) . . ?
C40 C39 C38 120.4(3) . . ?
C66 C65 C64 122.7(3) . . ?
C20 C25 C24 120.4(3) . . ?
C37 C36 C35 120.5(3) . . ?
C49 C44 P2 117.9(2) . . ?
C45 C44 P2 123.0(2) . . ?
C45 C44 C49 119.0(3) . . ?
C36 C37 C32 120.6(3) . . ?
N1 C4 P3 113.4(2) . . ?
C42 C43 C38 120.9(3) . . ?
C74 C73 C72 122.0(3) . . ?
N2 C3 P3 101.1(2) . . ?
C76 C77 C72 122.4(3) . . ?
C34 C35 C36 120.0(3) . . ?
C81 C80 C85 115.6(3) . . ?
C81 C80 B 123.2(3) . . ?
C85 C80 B 121.1(3) . . ?
C26 C28 C29 119.8(4) . . ?
C19 C14 C13 122.4(3) . . ?
C19 C14 C15 117.7(3) . . ?
C15 C14 C13 119.8(3) . . ?
C57 C58 C62 118.7(3) . . ?
C59 C58 C62 119.8(3) . . ?
C59 C58 C57 121.5(3) . . ?
C82 C81 C80 122.4(3) . . ?
C68 C67 C66 118.0(3) . . ?
N2 C2 P1 101.2(2) . . ?
C73 C72 C77 115.6(3) . . ?
C73 C72 B 123.5(3) . . ?
C77 C72 B 120.7(3) . . ?
F8 C70 F9 104.9(3) . . ?
F8 C70 C66 112.2(3) . . ?
F9 C70 C66 112.2(3) . . ?
F7 C70 F8 106.4(3) . . ?
F7 C70 F9 106.5(3) . . ?
F7 C70 C66 113.9(3) . . ?
C48 C49 C44 120.4(3) . . ?
C54 C55 C50 121.0(3) . . ?
C64 C69 C68 122.9(3) . . ?
C77 C76 C79 121.8(3) . . ?
C75 C76 C77 120.3(3) . . ?
C75 C76 C79 118.0(3) . . ?
C74 C75 C76 118.9(3) . . ?
C25 C20 P3 119.5(2) . . ?
C25 C20 C21 119.7(3) . . ?
C21 C20 P3 120.8(3) . . ?
C84 C85 C80 122.3(4) . . ?
C18 C19 C14 120.9(3) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 C12 118.7(4) . . ?
C12 C7 C6 121.6(3) . . ?
C67 C68 C69 120.4(3) . . ?
C67 C68 C71 120.5(3) . . ?
C69 C68 C71 119.1(3) . . ?
C28 C26 P1 119.9(3) . . ?
C28 C26 C27 119.9(3) . . ?
C27 C26 P1 120.2(3) . . ?
F3 C62 C58 114.5(3) . . ?
F3 C62 F1 104.2(3) . . ?
F2 C62 F3 108.1(4) . . ?
F2 C62 C58 113.0(3) . . ?
F2 C62 F1 104.8(4) . . ?
F1 C62 C58 111.4(3) . . ?
C58 C57 C56 122.1(3) . . ?
C34 C33 C32 121.3(3) . . ?
C73 C74 C78 121.1(3) . . ?
C75 C74 C73 120.7(3) . . ?
C75 C74 C78 118.2(3) . . ?
C41 C40 C39 120.3(3) . . ?
C35 C34 C33 119.5(3) . . ?
F11 C71 F12 105.0(3) . . ?
F11 C71 C68 113.0(3) . . ?
F12 C71 C68 112.2(3) . . ?
F10 C71 F11 106.2(3) . . ?
F10 C71 F12 106.1(3) . . ?
F10 C71 C68 113.7(3) . . ?
C65 C64 B 123.1(3) . . ?
C69 C64 C65 115.3(3) . . ?
C69 C64 B 121.5(3) . . ?
C43 C42 C41 120.0(3) . . ?
N2 C13 C14 115.5(3) . . ?
C40 C41 C42 119.9(3) . . ?
C81 C82 C87 118.1(3) . . ?
C83 C82 C81 120.7(4) . . ?
C83 C82 C87 121.1(3) . . ?
C58 C59 C60 117.4(3) . . ?
C25 C24 C23 119.9(4) . . ?
C47 C48 C49 120.1(3) . . ?
C85 C84 C86 119.7(4) . . ?
C83 C84 C85 121.2(3) . . ?
C83 C84 C86 119.1(3) . . ?
C53 C52 C51 120.3(4) . . ?
C65 C66 C70 120.3(3) . . ?
C67 C66 C65 120.7(3) . . ?
C67 C66 C70 119.0(3) . . ?
C52 C51 C50 120.0(3) . . ?
F17 C78 C74 111.0(3) . . ?
F16 C78 F17 106.2(3) . . ?
F16 C78 F18 106.9(3) . . ?
F16 C78 C74 112.4(3) . . ?
F18 C78 F17 106.3(3) . . ?
F18 C78 C74 113.5(3) . . ?
C60 C61 C56 122.3(3) . . ?
F20 C87 F21 106.7(4) . . ?
F20 C87 C82 113.3(3) . . ?
F19 C87 F20 105.5(3) . . ?
F19 C87 F21 105.7(4) . . ?
F19 C87 C82 112.7(4) . . ?
F21 C87 C82 112.4(3) . . ?
N1 C6 C7 110.1(3) . . ?
C22 C21 C20 119.6(4) . . ?
C59 C60 C61 121.1(3) . . ?
C59 C60 C63 118.7(4) . . ?
C61 C60 C63 120.1(3) . . ?
C9 C8 C7 120.8(4) . . ?
C47 C46 C45 120.4(3) . . ?
C44 C45 C46 120.2(3) . . ?
F13 C79 C76 112.0(3) . . ?
F15 C79 F13 105.8(3) . . ?
F15 C79 C76 112.9(3) . . ?
F14 C79 F13 106.1(3) . . ?
F14 C79 F15 107.2(3) . . ?
F14 C79 C76 112.3(3) . . ?
C46 C47 C48 119.8(3) . . ?
C31 C27 C26 119.7(4) . . ?
C57 C56 B 120.8(3) . . ?
C61 C56 C57 115.6(3) . . ?
C61 C56 B 123.3(3) . . ?
C55 C54 C53 120.1(4) . . ?
C18 C17 C16 119.1(4) . . ?
C72 B C80 109.1(3) . . ?
C72 B C64 109.9(3) . . ?
C64 B C80 109.8(3) . . ?
C56 B C80 108.2(3) . . ?
C56 B C72 110.5(3) . . ?
C56 B C64 109.3(3) . . ?
C84 C83 C82 117.8(3) . . ?
C22 C23 C24 120.0(4) . . ?
C7 C12 C11 120.4(4) . . ?
C54 C53 C52 119.8(4) . . ?
C8 C9 C10 120.1(5) . . ?
C23 C22 C21 120.4(3) . . ?
F22 C86 C84 113.3(5) . . ?
F22 C86 F24 107.6(6) . . ?
F22 C86 F23 108.8(6) . . ?
F24 C86 C84 111.4(4) . . ?
F23 C86 C84 111.0(4) . . ?
F23 C86 F24 104.3(6) . . ?
F23A C86 C84 111.7(5) . . ?
F24A C86 C84 115.5(5) . . ?
F24A C86 F23A 105.6(7) . . ?
F24A C86 F22A 107.7(8) . . ?
F22A C86 C84 112.9(5) . . ?
F22A C86 F23A 102.4(7) . . ?
C17 C18 C19 121.1(4) . . ?
F5 C63 F6 111.2(4) . . ?
F5 C63 C60 114.6(4) . . ?
F5 C63 F4 103.1(4) . . ?
F6 C63 C60 114.2(3) . . ?
F6 C63 F4 100.3(5) . . ?
F4 C63 C60 111.9(4) . . ?
C10 C11 C12 120.2(5) . . ?
C30 C29 C28 120.2(4) . . ?
C29 C30 C31 120.5(4) . . ?
C14 C15 C16 120.9(4) . . ?
C17 C16 C15 120.2(4) . . ?
C27 C31 C30 119.8(4) . . ?
C11 C10 C9 119.8(4) . . ?
Cl4 Cl3 C89 75.1(10) 2_455 . ?
C89 Cl3 Cl4 95.6(18) 2_455 2_455 ?
C89 Cl3 C89 22(2) 2_455 . ?
Cl3 Cl4 C89 63.2(9) 2_455 2_455 ?
Cl3 Cl4 C89 35.7(9) 2_455 . ?
C89 Cl4 C89 28.0(15) . 2_455 ?
Cl3 C89 Cl3 158(2) 2_455 . ?
Cl3 C89 Cl4 158(3) 2_455 2_455 ?
Cl3 C89 Cl4 48.7(12) 2_455 . ?
Cl3 C89 Cl4 41.7(6) . 2_455 ?
Cl4 C89 Cl3 110.5(13) . . ?
Cl4 C89 Cl4 152.0(15) . 2_455 ?
C89 C89 Cl3 134(4) 2_455 2_455 ?
C89 C89 Cl3 24.7(19) 2_455 . ?
C89 C89 Cl4 87(3) 2_455 . ?
C89 C89 Cl4 65.4(19) 2_455 2_455 ?
Cl2 C88 Cl1 114.6(9) . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 1008334'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_eh018_0m
_audit_creation_date             2013-12-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        (Ph,Me-PNP)Mn(Br)(CO)(bppm)
_chemical_formula_moiety         'C61 H41 Br F24 Mn N O P4, 2(C3.5 H4)'
_chemical_formula_sum            'C68 H49 Br F24 Mn N O P4'
_chemical_formula_weight         1610.81
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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                   13.0764(5)
_cell_length_b                   16.0035(6)
_cell_length_c                   17.7414(6)
_cell_angle_alpha                102.567(2)
_cell_angle_beta                 93.990(2)
_cell_angle_gamma                113.051(2)
_cell_volume                     3284.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.603
_cell_measurement_theta_min      2.388
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0387 before and 0.0302 after correction.
The Ratio of minimum to maximum transmission is 0.8889.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.641
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16873
_reflns_number_total             20091
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         20091
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.055
_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)+(0.0361P)²+1.6249P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_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. Restrained distances
 F18-C52 \\sim F18A-C52 \\sim F17-C52 \\sim F17A-C52 \\sim F16-C52 \\sim F16A-C52
 with sigma of 0.02
 F8-C43 \\sim F8A-C43 \\sim F9-C43 \\sim F7A-C43 \\sim F7-C43 \\sim F9A-C43
 with sigma of 0.02
 F11A-C44 \\sim F10-C44 \\sim F10A-C44 \\sim F12-C44 \\sim C41-C40 \\sim F11-C44
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F18 \\sim F17 \\sim F16 \\sim F16A \\sim F17A \\sim F18A \\sim C52: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F8A)=Sof(F9A)=Sof(F7A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(F18)=Sof(F17)=Sof(F16)=1-FVAR(3)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(3)
 Fixed Sof: H62(0.5) C1F(0.5) H1F(0.5) C1B(0.5) C1H(0.5) H1H(0.5) C1D(0.5)
 H1D(0.5) C1C(0.5) H1C(0.5) C1E(0.5) H1E(0.5) C1G(0.5) H1GA(0.5) H1GB(0.5)
 H1GC(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C61(H61A,H61B), C26(H26A,H26B)
5.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C50(H50), C46(H46), C30(H30), C54(H54), C42(H42), C24(H24),
 C38(H38), C25(H25), C40(H40), C13(H13), C16(H16), C3(H3), C7(H7), C15(H15),
 C34(H34), C19(H19), C56(H56), C23(H23), C9(H9), C22(H22), C4(H4), C17(H17),
 C21(H21), C6(H6), C48(H48), C32(H32), C10(H10), C11(H11), C18(H18), C5(H5),
 C12(H12), C64(H64), C63(H63), C62(H62), C1F(H1F), C1H(H1H), C1D(H1D), C1C(H1C),
  C1E(H1E)
5.c Fitted hexagon refined as free rotating group:
 C1F(C1B,C1H,C1D,C1C,C1E)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C1G(H1GA,H1GB,H1GC), C1A(H1AA,H1AB,H1AC)
;
_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
Br1 Br 0.54780(2) 0.58883(2) 0.17206(2) 0.01507(3) Uani 1 1 d . . . . .
Mn1 Mn 0.76108(2) 0.66171(2) 0.21070(2) 0.01065(4) Uani 1 1 d . . . . .
P4 P 0.75998(3) 0.70400(2) 0.34339(2) 0.01164(6) Uani 1 1 d . . . . .
P1 P 0.73256(3) 0.50503(2) 0.19187(2) 0.01246(6) Uani 1 1 d . . . . .
P3 P 0.79241(3) 0.81881(2) 0.24931(2) 0.01215(6) Uani 1 1 d . . . . .
P2 P 0.77039(3) 0.64773(2) 0.08030(2) 0.01272(6) Uani 1 1 d . . . . .
O1 O 1.00585(8) 0.74341(7) 0.25570(6) 0.01774(19) Uani 1 1 d . . . . .
F19 F 0.78810(8) 0.74794(8) 0.65365(5) 0.0321(2) Uani 1 1 d . . . . .
F20 F 0.96714(9) 0.82796(7) 0.67698(6) 0.0338(2) Uani 1 1 d . . . . .
C27 C 0.68815(12) 0.53042(9) 0.01119(8) 0.0157(2) Uani 1 1 d . . . . .
H27A H 0.6069 0.5160 0.0083 0.019 Uiso 1 1 calc R U . . .
H27B H 0.7067 0.5331 -0.0416 0.019 Uiso 1 1 calc R U . . .
F21 F 0.89700(10) 0.68776(8) 0.69021(5) 0.0351(2) Uani 1 1 d . . . . .
C37 C 0.90493(11) 0.91090(9) 0.21944(8) 0.0141(2) Uani 1 1 d . . . . .
C61 C 0.84314(11) 0.83014(9) 0.35170(7) 0.0142(2) Uani 1 1 d . . . . .
H61A H 0.8205 0.8721 0.3897 0.017 Uiso 1 1 calc R U . . .
H61B H 0.9256 0.8494 0.3633 0.017 Uiso 1 1 calc R U . . .
N1 N 0.70771(10) 0.45355(8) 0.03168(6) 0.0151(2) Uani 1 1 d . . . . .
F1 F 0.35285(9) 0.71525(8) 0.24800(8) 0.0454(3) Uani 1 1 d . . . . .
C20 C 0.91145(11) 0.67933(10) 0.05527(7) 0.0149(2) Uani 1 1 d . . . . .
F3 F 0.32886(9) 0.83611(9) 0.30711(7) 0.0469(3) Uani 1 1 d . . . . .
C14 C 0.71833(11) 0.71393(10) 0.02682(8) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.85043(12) 0.46950(10) 0.19486(8) 0.0159(2) Uani 1 1 d . . . . .
F14 F 0.32117(9) 0.46673(8) 0.29953(7) 0.0464(3) Uani 1 1 d . . . . .
C58 C 0.92327(12) 0.65582(10) 0.40789(8) 0.0162(3) Uani 1 1 d . . . . .
H58 H 0.9354 0.6401 0.3555 0.019 Uiso 1 1 calc R U . . .
C1 C 0.90838(11) 0.70865(9) 0.23595(7) 0.0140(2) Uani 1 1 d . . . . .
C50 C 0.62246(12) 0.78073(10) 0.42381(8) 0.0174(3) Uani 1 1 d . . . . .
H50 H 0.6851 0.8403 0.4353 0.021 Uiso 1 1 calc R U . . .
C2 C 0.65033(11) 0.44278(9) 0.25816(8) 0.0150(2) Uani 1 1 d . . . . .
C46 C 0.54026(11) 0.61350(10) 0.36738(8) 0.0167(3) Uani 1 1 d . . . . .
H46 H 0.5456 0.5578 0.3398 0.020 Uiso 1 1 calc R U . . .
C30 C 0.57658(12) 0.82074(10) 0.25051(8) 0.0166(3) Uani 1 1 d . . . . .
H30 H 0.5471 0.7543 0.2302 0.020 Uiso 1 1 calc R U . . .
C54 C 0.82322(11) 0.70978(9) 0.50143(8) 0.0146(2) Uani 1 1 d . . . . .
H54 H 0.7651 0.7296 0.5131 0.018 Uiso 1 1 calc R U . . .
C42 C 1.01886(12) 0.93722(10) 0.24663(8) 0.0163(3) Uani 1 1 d . . . . .
H42 H 1.0397 0.9109 0.2850 0.020 Uiso 1 1 calc R U . . .
C26 C 0.64950(12) 0.42510(9) 0.09545(8) 0.0156(2) Uani 1 1 d . . . . .
H26A H 0.6381 0.3598 0.0938 0.019 Uiso 1 1 calc R U . . .
H26B H 0.5744 0.4265 0.0885 0.019 Uiso 1 1 calc R U . . .
C45 C 0.63273(11) 0.70022(9) 0.38277(7) 0.0138(2) Uani 1 1 d . . . . .
C53 C 0.83871(11) 0.68588(9) 0.42372(7) 0.0136(2) Uani 1 1 d . . . . .
C55 C 0.89273(12) 0.70462(9) 0.56146(8) 0.0157(2) Uani 1 1 d . . . . .
C24 C 1.09430(12) 0.80205(10) 0.05715(9) 0.0203(3) Uani 1 1 d . . . . .
H24 H 1.1437 0.8671 0.0696 0.024 Uiso 1 1 calc R U . . .
C29 C 0.69293(11) 0.87508(10) 0.26401(8) 0.0153(2) Uani 1 1 d . . . . .
C28 C 0.67026(12) 0.37347(10) -0.03841(8) 0.0195(3) Uani 1 1 d . . . . .
H28A H 0.5912 0.3557 -0.0595 0.029 Uiso 1 1 calc R U . . .
H28B H 0.6777 0.3199 -0.0244 0.029 Uiso 1 1 calc R U . . .
H28C H 0.7169 0.3914 -0.0781 0.029 Uiso 1 1 calc R U . . .
C38 C 0.87722(12) 0.95225(9) 0.16407(8) 0.0160(2) Uani 1 1 d . . . . .
H38 H 0.8002 0.9353 0.1447 0.019 Uiso 1 1 calc R U . . .
C25 C 0.98524(12) 0.77455(10) 0.07223(8) 0.0186(3) Uani 1 1 d . . . . .
H25 H 0.9601 0.8212 0.0945 0.022 Uiso 1 1 calc R U . . .
C47 C 0.44004(12) 0.60837(11) 0.39244(9) 0.0210(3) Uani 1 1 d . . . . .
C41 C 1.10207(12) 1.00174(10) 0.21791(8) 0.0183(3) Uani 1 1 d D . . . .
F23 F 1.14855(10) 0.66432(10) 0.40910(9) 0.0542(4) Uani 1 1 d . . . . .
F18 F 0.5578(9) 0.8891(9) 0.5672(5) 0.0320(12) Uani 0.54(2) 1 d D U P A 1
C49 C 0.52152(13) 0.77445(10) 0.44802(8) 0.0195(3) Uani 1 1 d . . . . .
F2 F 0.32936(10) 0.80601(9) 0.18406(7) 0.0480(3) Uani 1 1 d . . . . .
C40 C 1.07434(13) 1.04242(10) 0.16309(9) 0.0200(3) Uani 1 1 d D . . . .
H40 H 1.1315 1.0862 0.1435 0.024 Uiso 1 1 calc R U . . .
F24 F 1.03162(10) 0.52582(8) 0.40195(8) 0.0503(3) Uani 1 1 d . . . . .
C59 C 0.88522(13) 0.74106(11) 0.64527(8) 0.0199(3) Uani 1 1 d . . . . .
C13 C 0.95778(12) 0.52861(10) 0.18660(8) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.9712 0.5891 0.1798 0.023 Uiso 1 1 calc R U . . .
C31 C 0.50382(12) 0.86408(10) 0.26677(9) 0.0193(3) Uani 1 1 d . . . . .
C16 C 0.70231(14) 0.76610(12) -0.08979(10) 0.0280(4) Uani 1 1 d . . . . .
H16 H 0.7199 0.7691 -0.1405 0.034 Uiso 1 1 calc R U . . .
C3 C 0.53348(12) 0.39251(10) 0.23959(8) 0.0183(3) Uani 1 1 d . . . . .
H3 H 0.4944 0.3896 0.1912 0.022 Uiso 1 1 calc R U . . .
F22 F 1.13965(12) 0.61282(12) 0.50993(7) 0.0607(4) Uani 1 1 d . . . . .
C7 C 0.70501(12) 0.44606(10) 0.33018(8) 0.0196(3) Uani 1 1 d . . . . .
H7 H 0.7847 0.4794 0.3438 0.024 Uiso 1 1 calc R U . . .
C15 C 0.74522(13) 0.72018(11) -0.04746(9) 0.0217(3) Uani 1 1 d . . . . .
H15 H 0.7931 0.6928 -0.0689 0.026 Uiso 1 1 calc R U . . .
C39 C 0.96132(13) 1.01787(10) 0.13729(8) 0.0187(3) Uani 1 1 d . . . . .
C34 C 0.73370(13) 0.97249(10) 0.29397(9) 0.0205(3) Uani 1 1 d . . . . .
H34 H 0.8127 1.0101 0.3048 0.025 Uiso 1 1 calc R U . . .
F4 F 0.63195(10) 1.15486(8) 0.33751(9) 0.0537(4) Uani 1 1 d . . . . .
C19 C 0.64776(12) 0.75413(10) 0.05677(9) 0.0198(3) Uani 1 1 d . . . . .
H19 H 0.6275 0.7491 0.1065 0.024 Uiso 1 1 calc R U . . .
F17 F 0.4029(5) 0.8470(5) 0.4909(5) 0.0342(11) Uani 0.54(2) 1 d D U P A 1
C56 C 0.97607(12) 0.67309(10) 0.54564(8) 0.0184(3) Uani 1 1 d . . . . .
H56 H 1.0223 0.6684 0.5868 0.022 Uiso 1 1 calc R U . . .
C23 C 1.13129(13) 0.73473(11) 0.02391(9) 0.0230(3) Uani 1 1 d . . . . .
H23 H 1.2062 0.7535 0.0135 0.028 Uiso 1 1 calc R U . . .
C57 C 0.99024(12) 0.64861(10) 0.46860(8) 0.0181(3) Uani 1 1 d . . . . .
F15 F 0.24774(9) 0.51966(9) 0.39324(10) 0.0635(4) Uani 1 1 d . . . . .
C9 C 0.83248(14) 0.37950(11) 0.20209(9) 0.0226(3) Uani 1 1 d . . . . .
H9 H 0.7594 0.3374 0.2065 0.027 Uiso 1 1 calc R U . . .
C22 C 1.05943(13) 0.64017(11) 0.00590(10) 0.0253(3) Uani 1 1 d . . . . .
H22 H 1.0848 0.5941 -0.0174 0.030 Uiso 1 1 calc R U . . .
C4 C 0.47355(13) 0.34659(11) 0.29108(9) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.3941 0.3118 0.2773 0.028 Uiso 1 1 calc R U . . .
F5 F 0.78457(13) 1.16229(8) 0.29587(11) 0.0705(5) Uani 1 1 d . . . . .
F16 F 0.5544(7) 0.9311(3) 0.4590(2) 0.0303(11) Uani 0.54(2) 1 d D U P A 1
C17 C 0.63395(14) 0.80759(12) -0.05860(11) 0.0305(4) Uani 1 1 d . . . . .
H17 H 0.6060 0.8400 -0.0874 0.037 Uiso 1 1 calc R U . . .
C52 C 0.51326(15) 0.86213(12) 0.49247(10) 0.0287(3) Uani 1 1 d D U . . .
C21 C 0.94990(13) 0.61212(10) 0.02181(9) 0.0208(3) Uani 1 1 d . . . . .
H21 H 0.9012 0.5470 0.0098 0.025 Uiso 1 1 calc R U . . .
C6 C 0.64474(14) 0.40143(12) 0.38186(9) 0.0255(3) Uani 1 1 d . . . . .
H6 H 0.6831 0.4053 0.4309 0.031 Uiso 1 1 calc R U . . .
F13 F 0.36066(11) 0.45847(8) 0.41571(8) 0.0516(3) Uani 1 1 d . . . . .
C60 C 1.07757(13) 0.61290(12) 0.44774(9) 0.0246(3) Uani 1 1 d . . . . .
C44 C 1.22416(13) 1.02870(11) 0.24764(10) 0.0255(3) Uani 1 1 d D U . . .
C48 C 0.42939(13) 0.68842(11) 0.43229(9) 0.0216(3) Uani 1 1 d . . . . .
H48 H 0.3602 0.6843 0.4485 0.026 Uiso 1 1 calc R U . . .
C32 C 0.54449(13) 0.96139(11) 0.29513(10) 0.0252(3) Uani 1 1 d . . . . .
H32 H 0.4941 0.9904 0.3054 0.030 Uiso 1 1 calc R U . . .
C10 C 0.92028(15) 0.35129(12) 0.20281(10) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.9069 0.2901 0.2076 0.035 Uiso 1 1 calc R U . . .
C33 C 0.65982(14) 1.01507(11) 0.30814(10) 0.0254(3) Uani 1 1 d . . . . .
C35 C 0.37865(13) 0.80540(12) 0.25169(10) 0.0254(3) Uani 1 1 d . . . . .
F6 F 0.76460(12) 1.15051(9) 0.41143(9) 0.0629(4) Uani 1 1 d . . . . .
C11 C 1.02728(15) 0.41215(13) 0.19654(10) 0.0294(4) Uani 1 1 d . . . . .
H11 H 1.0876 0.3932 0.1980 0.035 Uiso 1 1 calc R U . . .
C18 C 0.60640(13) 0.80177(11) 0.01455(10) 0.0269(3) Uani 1 1 d . . . . .
H18 H 0.5595 0.8301 0.0360 0.032 Uiso 1 1 calc R U . . .
F7 F 0.8419(2) 1.0077(2) 0.0261(2) 0.0407(8) Uani 0.609(7) 1 d D U P B 1
C5 C 0.52853(14) 0.35104(12) 0.36226(10) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.4871 0.3199 0.3974 0.032 Uiso 1 1 calc R U . . .
C43 C 0.92936(14) 1.06535(11) 0.08147(9) 0.0257(3) Uani 1 1 d D U . . .
C12 C 1.04576(14) 0.50025(12) 0.18817(10) 0.0262(3) Uani 1 1 d . . . . .
H12 H 1.1189 0.5419 0.1834 0.031 Uiso 1 1 calc R U . . .
C51 C 0.34168(14) 0.51394(12) 0.37464(12) 0.0349(4) Uani 1 1 d . . . . .
C36 C 0.70882(16) 1.12049(12) 0.33809(14) 0.0407(5) Uani 1 1 d . . . . .
F10 F 1.24445(18) 0.95755(15) 0.2538(3) 0.0597(12) Uani 0.645(6) 1 d D U P C 1
F8 F 0.9101(4) 1.1349(2) 0.11647(13) 0.0565(13) Uani 0.609(7) 1 d D U P B 1
F11 F 1.26164(19) 1.0924(2) 0.31349(16) 0.0597(13) Uani 0.645(6) 1 d D U P C 1
F9 F 1.01346(19) 1.0985(3) 0.03925(19) 0.0448(9) Uani 0.609(7) 1 d D U P B 1
F12 F 1.28938(18) 1.0648(3) 0.1970(2) 0.0809(16) Uani 0.645(6) 1 d D U P C 1
C64 C 0.93837(14) 0.95696(11) 0.55171(9) 0.0270(3) Uani 1 1 d . . . . .
H64 H 0.8962 0.9271 0.5873 0.032 Uiso 1 1 calc R U . . .
C63 C 1.02488(14) 0.93439(11) 0.52753(9) 0.0263(3) Uani 1 1 d . . . . .
H63 H 1.0415 0.8893 0.5467 0.032 Uiso 1 1 calc R U . . .
C62 C 1.08781(14) 0.97699(11) 0.47546(9) 0.0269(3) Uani 1 1 d . . . . .
H62 H 1.1472 0.9615 0.4588 0.032 Uiso 0.5 1 calc R U P D 1
F12A F 1.2898(3) 1.1145(2) 0.2524(4) 0.059(2) Uani 0.355(6) 1 d . U P C 2
F11A F 1.2402(3) 1.0173(6) 0.3208(3) 0.079(3) Uani 0.355(6) 1 d D U P C 2
F10A F 1.2679(4) 0.9788(5) 0.2077(4) 0.064(2) Uani 0.355(6) 1 d D U P C 2
F8A F 1.0067(3) 1.1469(3) 0.0844(4) 0.062(2) Uani 0.391(7) 1 d D U P B 2
F9A F 0.8395(5) 1.0858(5) 0.1029(4) 0.0638(17) Uani 0.391(7) 1 d D U P B 2
F7A F 0.8925(8) 1.0133(5) 0.0126(3) 0.073(2) Uani 0.391(7) 1 d D U P B 2
C1F C 0.4071(3) 0.9356(3) -0.0015(4) 0.078(3) Uani 0.5 1 d G . P E -1
H1F H 0.3354 0.8841 -0.0208 0.093 Uiso 0.5 1 calc R U P E -1
C1B C 0.4774(4) 0.9694(3) -0.0534(3) 0.0588(14) Uani 0.5 1 d G . P E -1
C1H C 0.5824(3) 1.0447(3) -0.0252(3) 0.0490(16) Uani 0.5 1 d G . P E -1
H1H H 0.6304 1.0678 -0.0607 0.059 Uiso 0.5 1 calc R U P E -1
C1D C 0.6170(4) 1.0861(3) 0.0550(3) 0.077(2) Uani 0.5 1 d G . P E -1
H1D H 0.6887 1.1375 0.0743 0.092 Uiso 0.5 1 calc R U P E -1
C1C C 0.5467(7) 1.0522(5) 0.1069(2) 0.124(6) Uani 0.5 1 d G . P E -1
H1C H 0.5704 1.0805 0.1617 0.149 Uiso 0.5 1 calc R U P E -1
C1E C 0.4418(6) 0.9769(5) 0.0786(4) 0.091(3) Uani 0.5 1 d G . P E -1
H1E H 0.3937 0.9538 0.1141 0.110 Uiso 0.5 1 calc R U P E -1
C1G C 0.4381(8) 0.9275(8) -0.1362(6) 0.095(3) Uani 0.5 1 d . . P E -1
H1GA H 0.4117 0.8590 -0.1473 0.142 Uiso 0.5 1 calc R U P E -1
H1GB H 0.4999 0.9525 -0.1647 0.142 Uiso 0.5 1 calc R U P E -1
H1GC H 0.3757 0.9425 -0.1530 0.142 Uiso 0.5 1 calc R U P E -1
C1A C 1.1767(3) 0.9439(3) 0.4472(2) 0.0321(7) Uani 0.5 1 d . . P F 2
H1AA H 1.1394 0.8816 0.4096 0.048 Uiso 0.5 1 calc R U P F 2
H1AB H 1.2212 0.9401 0.4920 0.048 Uiso 0.5 1 calc R U P F 2
H1AC H 1.2265 0.9887 0.4217 0.048 Uiso 0.5 1 calc R U P F 2
F16A F 0.6018(13) 0.9439(3) 0.4849(9) 0.060(3) Uani 0.46(2) 1 d D U P A 2
F17A F 0.4199(10) 0.8675(9) 0.4781(8) 0.064(3) Uani 0.46(2) 1 d D U P A 2
F18A F 0.5380(13) 0.8746(12) 0.5696(6) 0.051(3) Uani 0.46(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Mn1 2.5391(3) . ?
Mn1 P4 2.3062(4) . ?
Mn1 P1 2.3290(4) . ?
Mn1 P3 2.3158(4) . ?
Mn1 P2 2.2919(4) . ?
Mn1 C1 1.7537(14) . ?
P4 C61 1.8463(13) . ?
P4 C45 1.8336(14) . ?
P4 C53 1.8397(13) . ?
P1 C8 1.8412(14) . ?
P1 C2 1.8381(14) . ?
P1 C26 1.8557(13) . ?
P3 C37 1.8353(14) . ?
P3 C61 1.8350(13) . ?
P3 C29 1.8530(14) . ?
P2 C27 1.8488(14) . ?
P2 C20 1.8266(14) . ?
P2 C14 1.8433(14) . ?
O1 C1 1.1639(16) . ?
F19 C59 1.3327(18) . ?
F20 C59 1.3443(18) . ?
C27 N1 1.4625(17) . ?
F21 C59 1.3299(17) . ?
C37 C42 1.3964(19) . ?
C37 C38 1.3983(19) . ?
N1 C26 1.4628(18) . ?
N1 C28 1.4692(17) . ?
F1 C35 1.332(2) . ?
C20 C25 1.397(2) . ?
C20 C21 1.396(2) . ?
F3 C35 1.3273(19) . ?
C14 C15 1.402(2) . ?
C14 C19 1.390(2) . ?
C8 C13 1.391(2) . ?
C8 C9 1.402(2) . ?
F14 C51 1.331(2) . ?
C58 C53 1.3908(19) . ?
C58 C57 1.3936(19) . ?
C50 C45 1.3961(19) . ?
C50 C49 1.389(2) . ?
C2 C3 1.3937(19) . ?
C2 C7 1.4003(19) . ?
C46 C45 1.3920(19) . ?
C46 C47 1.3908(19) . ?
C30 C29 1.3968(19) . ?
C30 C31 1.3919(19) . ?
C54 C53 1.3992(18) . ?
C54 C55 1.3891(18) . ?
C42 C41 1.391(2) . ?
C55 C59 1.4994(19) . ?
C55 C56 1.390(2) . ?
C24 C25 1.383(2) . ?
C24 C23 1.383(2) . ?
C29 C34 1.3950(19) . ?
C38 C39 1.387(2) . ?
C47 C48 1.386(2) . ?
C47 C51 1.501(2) . ?
C41 C40 1.383(2) . ?
C41 C44 1.503(2) . ?
F23 C60 1.321(2) . ?
F18 C52 1.316(8) . ?
C49 C52 1.501(2) . ?
C49 C48 1.383(2) . ?
F2 C35 1.326(2) . ?
C40 C39 1.386(2) . ?
F24 C60 1.322(2) . ?
C13 C12 1.393(2) . ?
C31 C32 1.391(2) . ?
C31 C35 1.503(2) . ?
C16 C15 1.387(2) . ?
C16 C17 1.386(3) . ?
C3 C4 1.389(2) . ?
F22 C60 1.3240(18) . ?
C7 C6 1.384(2) . ?
C39 C43 1.500(2) . ?
C34 C33 1.391(2) . ?
F4 C36 1.322(2) . ?
C19 C18 1.396(2) . ?
F17 C52 1.364(6) . ?
C56 C57 1.384(2) . ?
C23 C22 1.382(2) . ?
C57 C60 1.498(2) . ?
F15 C51 1.3258(19) . ?
C9 C10 1.389(2) . ?
C22 C21 1.393(2) . ?
C4 C5 1.383(2) . ?
F5 C36 1.339(2) . ?
F16 C52 1.313(4) . ?
C17 C18 1.383(3) . ?
C52 F16A 1.408(6) . ?
C52 F17A 1.269(9) . ?
C52 F18A 1.337(10) . ?
C6 C5 1.388(2) . ?
F13 C51 1.345(2) . ?
C44 F10 1.290(3) . ?
C44 F11 1.286(2) . ?
C44 F12 1.348(3) . ?
C44 F12A 1.283(4) . ?
C44 F11A 1.363(4) . ?
C44 F10A 1.279(4) . ?
C32 C33 1.384(2) . ?
C10 C11 1.386(3) . ?
C33 C36 1.502(2) . ?
F6 C36 1.333(3) . ?
C11 C12 1.378(2) . ?
F7 C43 1.322(3) . ?
C43 F8 1.276(3) . ?
C43 F9 1.372(3) . ?
C43 F8A 1.288(3) . ?
C43 F9A 1.394(4) . ?
C43 F7A 1.257(5) . ?
C64 C63 1.383(3) . ?
C64 C62 1.396(2) 2_776 ?
C63 C62 1.391(2) . ?
C62 C64 1.396(2) 2_776 ?
C62 C1A 1.527(4) . ?
C1F C1B 1.3900 . ?
C1F C1E 1.3900 . ?
C1B C1H 1.3900 . ?
C1B C1G 1.438(12) . ?
C1H C1D 1.3900 . ?
C1D C1C 1.3900 . ?
C1C C1E 1.3900 . ?

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
P4 Mn1 Br1 94.667(11) . . ?
P4 Mn1 P1 100.718(14) . . ?
P4 Mn1 P3 70.776(13) . . ?
P1 Mn1 Br1 82.775(11) . . ?
P3 Mn1 Br1 98.911(11) . . ?
P3 Mn1 P1 171.396(15) . . ?
P2 Mn1 Br1 87.488(11) . . ?
P2 Mn1 P4 169.666(15) . . ?
P2 Mn1 P1 89.575(14) . . ?
P2 Mn1 P3 98.912(14) . . ?
C1 Mn1 Br1 178.21(4) . . ?
C1 Mn1 P4 86.27(4) . . ?
C1 Mn1 P1 95.55(4) . . ?
C1 Mn1 P3 82.84(4) . . ?
C1 Mn1 P2 91.86(4) . . ?
C61 P4 Mn1 92.52(4) . . ?
C45 P4 Mn1 122.46(4) . . ?
C45 P4 C61 104.16(6) . . ?
C45 P4 C53 101.74(6) . . ?
C53 P4 Mn1 128.50(5) . . ?
C53 P4 C61 101.57(6) . . ?
C8 P1 Mn1 122.25(5) . . ?
C8 P1 C26 98.70(6) . . ?
C2 P1 Mn1 116.05(4) . . ?
C2 P1 C8 100.76(6) . . ?
C2 P1 C26 100.38(6) . . ?
C26 P1 Mn1 115.12(5) . . ?
C37 P3 Mn1 122.37(4) . . ?
C37 P3 C29 99.26(6) . . ?
C61 P3 Mn1 92.51(4) . . ?
C61 P3 C37 106.03(6) . . ?
C61 P3 C29 99.85(6) . . ?
C29 P3 Mn1 131.15(5) . . ?
C27 P2 Mn1 117.45(5) . . ?
C20 P2 Mn1 115.61(4) . . ?
C20 P2 C27 102.70(6) . . ?
C20 P2 C14 100.64(6) . . ?
C14 P2 Mn1 120.59(5) . . ?
C14 P2 C27 96.43(6) . . ?
N1 C27 P2 114.66(9) . . ?
C42 C37 P3 121.89(10) . . ?
C42 C37 C38 118.34(12) . . ?
C38 C37 P3 119.64(10) . . ?
P3 C61 P4 93.29(6) . . ?
C27 N1 C28 108.87(10) . . ?
C26 N1 C27 111.78(11) . . ?
C26 N1 C28 110.56(11) . . ?
C25 C20 P2 118.82(10) . . ?
C21 C20 P2 122.69(11) . . ?
C21 C20 C25 118.46(13) . . ?
C15 C14 P2 119.77(11) . . ?
C19 C14 P2 121.39(11) . . ?
C19 C14 C15 118.76(13) . . ?
C13 C8 P1 121.56(11) . . ?
C13 C8 C9 118.13(13) . . ?
C9 C8 P1 120.25(11) . . ?
C53 C58 C57 120.24(13) . . ?
O1 C1 Mn1 176.50(12) . . ?
C49 C50 C45 120.61(13) . . ?
C3 C2 P1 121.99(10) . . ?
C3 C2 C7 118.10(13) . . ?
C7 C2 P1 119.90(11) . . ?
C47 C46 C45 120.01(13) . . ?
C31 C30 C29 119.93(13) . . ?
C55 C54 C53 120.07(13) . . ?
C41 C42 C37 120.38(13) . . ?
N1 C26 P1 110.73(9) . . ?
C50 C45 P4 123.03(10) . . ?
C46 C45 P4 118.22(10) . . ?
C46 C45 C50 118.66(13) . . ?
C58 C53 P4 118.96(10) . . ?
C58 C53 C54 118.92(12) . . ?
C54 C53 P4 121.84(10) . . ?
C54 C55 C59 119.97(13) . . ?
C54 C55 C56 121.08(13) . . ?
C56 C55 C59 118.75(12) . . ?
C25 C24 C23 119.89(14) . . ?
C30 C29 P3 120.91(10) . . ?
C34 C29 P3 120.21(11) . . ?
C34 C29 C30 118.74(13) . . ?
C39 C38 C37 120.47(13) . . ?
C24 C25 C20 121.06(13) . . ?
C46 C47 C51 118.76(13) . . ?
C48 C47 C46 121.33(14) . . ?
C48 C47 C51 119.91(14) . . ?
C42 C41 C44 119.53(13) . . ?
C40 C41 C42 121.11(13) . . ?
C40 C41 C44 119.36(13) . . ?
C50 C49 C52 119.39(14) . . ?
C48 C49 C50 120.76(13) . . ?
C48 C49 C52 119.84(14) . . ?
C41 C40 C39 118.56(13) . . ?
F19 C59 F20 106.14(13) . . ?
F19 C59 C55 113.04(12) . . ?
F20 C59 C55 111.02(12) . . ?
F21 C59 F19 107.21(12) . . ?
F21 C59 F20 106.28(12) . . ?
F21 C59 C55 112.70(12) . . ?
C8 C13 C12 120.84(14) . . ?
C30 C31 C35 119.74(13) . . ?
C32 C31 C30 121.24(14) . . ?
C32 C31 C35 119.00(13) . . ?
C17 C16 C15 120.38(16) . . ?
C4 C3 C2 120.68(13) . . ?
C6 C7 C2 121.03(14) . . ?
C16 C15 C14 120.30(15) . . ?
C38 C39 C43 119.36(13) . . ?
C40 C39 C38 121.12(13) . . ?
C40 C39 C43 119.49(13) . . ?
C33 C34 C29 120.69(14) . . ?
C14 C19 C18 120.73(15) . . ?
C57 C56 C55 118.58(13) . . ?
C22 C23 C24 120.06(14) . . ?
C58 C57 C60 117.88(13) . . ?
C56 C57 C58 121.06(13) . . ?
C56 C57 C60 121.06(13) . . ?
C10 C9 C8 120.73(15) . . ?
C23 C22 C21 120.24(14) . . ?
C5 C4 C3 120.60(14) . . ?
C18 C17 C16 119.97(14) . . ?
F18 C52 C49 113.5(6) . . ?
F18 C52 F17 105.4(6) . . ?
F17 C52 C49 110.2(4) . . ?
F16 C52 F18 111.3(6) . . ?
F16 C52 C49 111.76(19) . . ?
F16 C52 F17 104.1(3) . . ?
F16A C52 C49 111.5(2) . . ?
F17A C52 C49 116.6(5) . . ?
F17A C52 F16A 109.5(4) . . ?
F17A C52 F18A 108.4(8) . . ?
F18A C52 C49 110.3(8) . . ?
F18A C52 F16A 99.0(7) . . ?
C22 C21 C20 120.28(14) . . ?
C7 C6 C5 120.17(14) . . ?
F23 C60 F24 106.17(15) . . ?
F23 C60 F22 106.45(15) . . ?
F23 C60 C57 112.04(13) . . ?
F24 C60 F22 107.06(15) . . ?
F24 C60 C57 111.79(13) . . ?
F22 C60 C57 112.90(13) . . ?
F10 C44 C41 112.93(15) . . ?
F10 C44 F12 104.5(2) . . ?
F11 C44 C41 112.65(15) . . ?
F11 C44 F10 109.4(2) . . ?
F11 C44 F12 106.1(3) . . ?
F12 C44 C41 110.77(16) . . ?
F12A C44 C41 114.5(2) . . ?
F12A C44 F11A 105.7(4) . . ?
F11A C44 C41 111.95(19) . . ?
F10A C44 C41 115.1(2) . . ?
F10A C44 F12A 105.6(4) . . ?
F10A C44 F11A 103.0(4) . . ?
C49 C48 C47 118.62(13) . . ?
C33 C32 C31 118.68(14) . . ?
C11 C10 C9 120.23(15) . . ?
C34 C33 C36 118.12(14) . . ?
C32 C33 C34 120.69(14) . . ?
C32 C33 C36 121.19(14) . . ?
F1 C35 C31 112.46(13) . . ?
F3 C35 F1 107.13(15) . . ?
F3 C35 C31 111.96(13) . . ?
F2 C35 F1 106.06(14) . . ?
F2 C35 F3 106.95(14) . . ?
F2 C35 C31 111.90(14) . . ?
C12 C11 C10 119.68(15) . . ?
C17 C18 C19 119.83(16) . . ?
C4 C5 C6 119.41(14) . . ?
F7 C43 C39 113.63(18) . . ?
F7 C43 F9 102.7(2) . . ?
F8 C43 C39 112.43(16) . . ?
F8 C43 F7 108.9(2) . . ?
F8 C43 F9 107.6(2) . . ?
F9 C43 C39 110.98(15) . . ?
F8A C43 C39 113.6(2) . . ?
F8A C43 F9A 103.1(3) . . ?
F9A C43 C39 109.6(2) . . ?
F7A C43 C39 113.1(3) . . ?
F7A C43 F8A 112.5(4) . . ?
F7A C43 F9A 104.0(4) . . ?
C11 C12 C13 120.36(15) . . ?
F14 C51 C47 112.15(15) . . ?
F14 C51 F13 105.81(15) . . ?
F15 C51 F14 108.50(16) . . ?
F15 C51 C47 112.89(14) . . ?
F15 C51 F13 105.47(16) . . ?
F13 C51 C47 111.55(15) . . ?
F4 C36 F5 107.45(18) . . ?
F4 C36 C33 113.21(16) . . ?
F4 C36 F6 106.95(16) . . ?
F5 C36 C33 111.52(15) . . ?
F6 C36 F5 105.30(17) . . ?
F6 C36 C33 111.96(18) . . ?
C63 C64 C62 120.84(16) . 2_776 ?
C64 C63 C62 120.74(16) . . ?
C64 C62 C1A 123.6(2) 2_776 . ?
C63 C62 C64 118.42(17) . 2_776 ?
C63 C62 C1A 117.8(2) . . ?
C1B C1F C1E 120.0 . . ?
C1F C1B C1H 120.0 . . ?
C1F C1B C1G 118.9(6) . . ?
C1H C1B C1G 121.1(6) . . ?
C1D C1H C1B 120.0 . . ?
C1H C1D C1C 120.0 . . ?
C1E C1C C1D 120.0 . . ?
C1C C1E C1F 120.0 . . ?

_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.822
_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.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 1008335'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_eh020_0m
_audit_creation_date             2013-12-11
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        (Ph,Me-PNP)MnH(CO)(bppm)
_chemical_formula_moiety         'C61 H42 F24 Mn N O P4'
_chemical_formula_sum            'C61 H42 F24 Mn N O P4'
_chemical_formula_weight         1439.77
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4167(3)
_cell_length_b                   33.2709(8)
_cell_length_c                   14.2193(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.6580(10)
_cell_angle_gamma                90
_cell_volume                     6080.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    140
_cell_measurement_theta_max      29.098
_cell_measurement_theta_min      2.211
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0442 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.9166.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.189
_diffrn_reflns_theta_min         1.615
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11822
_reflns_number_total             16432
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         16432
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.067
_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)+(0.0496P)²+3.5349P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          
;
 ?
;
_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. Restrained distances
 F21-C59 \\sim F19A-C59 \\sim F19-C59 \\sim F21A-C59 \\sim F20-C59 \\sim F20A-C59
 with sigma of 0.01
 F17A-C52 \\sim F17-C52 \\sim F18A-C52 \\sim F18-C52 \\sim F16A-C52 \\sim F16-C52
 with sigma of 0.01
 F8A-C43 \\sim F8-C43 \\sim F7A-C43 \\sim F7-C43 \\sim F9A-C43 \\sim F9-C43
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F16A) = Uanis(F17)
Uanis(F17A) = Uanis(F18)
4. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F9)=Sof(F7)=Sof(F8)=FVAR(1)
 Sof(F20A)=Sof(F21A)=Sof(F19A)=1-FVAR(2)
 Sof(F19)=Sof(F21)=Sof(F20)=FVAR(2)
 Sof(F17A)=Sof(F18A)=Sof(F16A)=1-FVAR(3)
 Sof(F16)=Sof(F18)=Sof(F17)=FVAR(3)
;
_atom_sites_solution_hydrogens   difmap
_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 0.04747(2) 0.15558(2) 0.80935(2) 0.01426(7) Uani 1 1 d . . . . .
P4 P -0.00108(4) 0.11623(2) 0.67637(3) 0.01521(10) Uani 1 1 d . . . . .
P1 P -0.03833(4) 0.21156(2) 0.74628(3) 0.01476(10) Uani 1 1 d . . . . .
P2 P 0.06413(4) 0.18174(2) 0.95852(3) 0.01621(10) Uani 1 1 d . . . . .
P3 P 0.10703(4) 0.09345(2) 0.85037(3) 0.01524(10) Uani 1 1 d . . . . .
F3 F -0.11170(11) 0.02554(4) 1.15785(10) 0.0340(3) Uani 1 1 d . . . . .
O1 O 0.24505(12) 0.19307(5) 0.80459(11) 0.0276(3) Uani 1 1 d . . . . .
F4 F 0.31827(11) 0.01943(5) 1.24067(10) 0.0450(4) Uani 1 1 d . . . . .
N1 N 0.02731(13) 0.26188(5) 0.90755(11) 0.0178(3) Uani 1 1 d . . . . .
F1 F -0.17588(10) 0.06405(5) 1.03478(10) 0.0409(4) Uani 1 1 d . . . . .
F22 F 0.03237(12) 0.02541(5) 0.36355(11) 0.0458(4) Uani 1 1 d . . . . .
F24 F 0.19469(13) 0.02221(5) 0.37521(11) 0.0488(4) Uani 1 1 d . . . . .
F5 F 0.22994(12) -0.03467(5) 1.19736(12) 0.0471(4) Uani 1 1 d . . . . .
C23 C -0.04061(16) 0.22320(6) 0.61905(13) 0.0173(4) Uani 1 1 d . . . . .
C29 C 0.10171(15) 0.06536(6) 0.96003(13) 0.0171(4) Uani 1 1 d . . . . .
F2 F -0.07728(12) 0.08850(5) 1.16864(12) 0.0466(4) Uani 1 1 d . . . . .
F6 F 0.32946(11) -0.01302(5) 1.11362(10) 0.0422(4) Uani 1 1 d . . . . .
C1 C 0.16672(16) 0.17809(6) 0.80616(14) 0.0194(4) Uani 1 1 d . . . . .
C61 C 0.01287(16) 0.06855(6) 0.74611(14) 0.0167(4) Uani 1 1 d . . . . .
H61A H -0.0482(18) 0.0645(7) 0.7651(15) 0.020 Uiso 1 1 d . U . . .
H61B H 0.0325(17) 0.0454(7) 0.7184(16) 0.020 Uiso 1 1 d . U . . .
C2 C 0.02169(17) 0.25898(6) 0.80355(14) 0.0182(4) Uani 1 1 d . . . . .
H2A H 0.0891(18) 0.2598(7) 0.7915(16) 0.022 Uiso 1 1 d . U . . .
H2B H -0.0187(18) 0.2807(7) 0.7682(16) 0.022 Uiso 1 1 d . U . . .
C37 C 0.23306(15) 0.07779(6) 0.83615(14) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.00370(16) 0.05003(6) 1.07372(14) 0.0192(4) Uani 1 1 d . . . . .
C53 C 0.08605(15) 0.10632(6) 0.59953(14) 0.0177(4) Uani 1 1 d . . . . .
C12 C -0.14017(17) 0.16675(7) 0.96308(15) 0.0221(4) Uani 1 1 d . . . . .
H12 H -0.1484(18) 0.1519(7) 0.9067(17) 0.027 Uiso 1 1 d . U . . .
C30 C 0.01173(16) 0.06953(6) 0.98953(14) 0.0181(4) Uani 1 1 d . . . . .
H30 H -0.0434(18) 0.0869(7) 0.9510(16) 0.022 Uiso 1 1 d . U . . .
C24 C -0.13173(17) 0.22403(7) 0.54244(14) 0.0214(4) Uani 1 1 d . . . . .
H24 H -0.1965(19) 0.2206(7) 0.5540(16) 0.026 Uiso 1 1 d . U . . .
F15 F -0.38153(12) 0.02930(5) 0.56546(13) 0.0491(4) Uani 1 1 d . . . . .
F23 F 0.13429(13) -0.00727(4) 0.48150(11) 0.0429(4) Uani 1 1 d . . . . .
C48 C -0.31549(18) 0.10178(7) 0.43355(16) 0.0264(5) Uani 1 1 d . . . . .
H48 H -0.375(2) 0.0985(8) 0.3856(18) 0.032 Uiso 1 1 d . U . . .
C17 C -0.17426(15) 0.21747(6) 0.74633(13) 0.0164(4) Uani 1 1 d . . . . .
C18 C -0.24083(16) 0.18502(7) 0.71568(14) 0.0207(4) Uani 1 1 d . . . . .
H18 H -0.2145(18) 0.1607(7) 0.6933(16) 0.025 Uiso 1 1 d . U . . .
C32 C 0.08452(17) 0.02670(7) 1.12925(15) 0.0224(4) Uani 1 1 d . . . . .
H32 H 0.0798(18) 0.0127(7) 1.1869(17) 0.027 Uiso 1 1 d . U . . .
C54 C 0.07476(16) 0.07193(6) 0.54146(14) 0.0195(4) Uani 1 1 d . . . . .
H54 H 0.0199(18) 0.0543(7) 0.5384(16) 0.023 Uiso 1 1 d . U . . .
C3 C 0.10522(16) 0.23512(6) 0.96865(14) 0.0178(4) Uani 1 1 d . . . . .
H3A H 0.1172(17) 0.2435(7) 1.0356(16) 0.021 Uiso 1 1 d . U . . .
H3B H 0.1708(18) 0.2358(7) 0.9529(16) 0.021 Uiso 1 1 d . U . . .
C55 C 0.14456(17) 0.06351(6) 0.48885(14) 0.0217(4) Uani 1 1 d . . . . .
C36 C 0.26293(18) -0.00125(8) 1.16236(16) 0.0308(5) Uani 1 1 d . . . . .
F13 F -0.40823(12) 0.08230(5) 0.63691(12) 0.0498(4) Uani 1 1 d . . . . .
F12 F 0.26947(13) -0.02294(6) 0.68048(14) 0.0633(5) Uani 1 1 d . . . . .
C34 C 0.18293(16) 0.04213(6) 1.01609(14) 0.0200(4) Uani 1 1 d . . . . .
H34 H 0.2467(18) 0.0384(7) 0.9993(16) 0.024 Uiso 1 1 d . U . . .
C50 C -0.13823(17) 0.12510(6) 0.48512(15) 0.0213(4) Uani 1 1 d . . . . .
H50 H -0.0823(19) 0.1375(7) 0.4697(16) 0.026 Uiso 1 1 d . U . . .
C45 C -0.12683(16) 0.11122(6) 0.58089(13) 0.0170(4) Uani 1 1 d . . . . .
C6 C 0.27186(19) 0.16760(7) 1.06277(18) 0.0304(5) Uani 1 1 d . . . . .
H6 H 0.288(2) 0.1817(8) 1.0134(19) 0.037 Uiso 1 1 d . U . . .
F16 F -0.3047(2) 0.16588(7) 0.28553(15) 0.0585(7) Uani 0.895(3) 1 d D U P A 1
C47 C -0.30544(16) 0.08881(6) 0.52856(15) 0.0230(4) Uani 1 1 d . . . . .
C22 C -0.21302(17) 0.25163(7) 0.78080(15) 0.0226(4) Uani 1 1 d . . . . .
H22 H -0.1708(19) 0.2736(8) 0.8005(17) 0.027 Uiso 1 1 d . U . . .
C42 C 0.24622(17) 0.04412(7) 0.78294(15) 0.0216(4) Uani 1 1 d . . . . .
H42 H 0.1913(19) 0.0275(7) 0.7542(17) 0.026 Uiso 1 1 d . U . . .
C46 C -0.21195(16) 0.09335(6) 0.60158(15) 0.0201(4) Uani 1 1 d . . . . .
H46 H -0.2068(18) 0.0833(7) 0.6671(17) 0.024 Uiso 1 1 d . U . . .
C19 C -0.34288(17) 0.18589(7) 0.71919(15) 0.0232(4) Uani 1 1 d . . . . .
H19 H -0.3846(19) 0.1619(8) 0.6977(17) 0.028 Uiso 1 1 d . U . . .
C21 C -0.31508(18) 0.25246(7) 0.78565(16) 0.0268(5) Uani 1 1 d . . . . .
H21 H -0.340(2) 0.2754(8) 0.8122(18) 0.032 Uiso 1 1 d . U . . .
C49 C -0.23129(18) 0.12000(7) 0.41294(15) 0.0250(5) Uani 1 1 d . . . . .
F18 F -0.15119(14) 0.14628(7) 0.29654(11) 0.0462(5) Uani 0.895(3) 1 d D U P A 1
C11 C -0.04674(16) 0.18489(6) 1.00919(13) 0.0205(4) Uani 1 1 d . . . . .
C20 C -0.37943(17) 0.21967(7) 0.75537(15) 0.0254(5) Uani 1 1 d . . . . .
H20 H -0.449(2) 0.2201(8) 0.7576(17) 0.030 Uiso 1 1 d . U . . .
C35 C -0.09066(18) 0.05708(7) 1.10810(16) 0.0251(5) Uani 1 1 d . . . . .
C52 C -0.2429(2) 0.13415(8) 0.30998(16) 0.0356(6) Uani 1 1 d D U . . .
F14 F -0.48444(12) 0.07365(6) 0.48326(13) 0.0654(6) Uani 1 1 d . . . . .
C14 C -0.2176(2) 0.19334(8) 1.08266(17) 0.0327(5) Uani 1 1 d . . . . .
H14 H -0.275(2) 0.1958(8) 1.1061(19) 0.039 Uiso 1 1 d . U . . .
C33 C 0.17412(16) 0.02275(6) 1.10045(14) 0.0217(4) Uani 1 1 d . . . . .
C5 C 0.16917(18) 0.16205(6) 1.06237(15) 0.0251(5) Uani 1 1 d . . . . .
C13 C -0.22531(18) 0.17098(8) 0.99954(17) 0.0292(5) Uani 1 1 d . . . . .
H13 H -0.285(2) 0.1591(8) 0.9691(19) 0.035 Uiso 1 1 d . U . . .
C56 C 0.22740(18) 0.08892(7) 0.49269(16) 0.0268(5) Uani 1 1 d . . . . .
H56 H 0.275(2) 0.0822(8) 0.4570(17) 0.032 Uiso 1 1 d . U . . .
C58 C 0.16780(17) 0.13221(7) 0.60176(15) 0.0243(4) Uani 1 1 d . . . . .
H58 H 0.1773(19) 0.1548(8) 0.6389(18) 0.029 Uiso 1 1 d . U . . .
C4 C 0.0486(2) 0.30346(7) 0.94087(17) 0.0266(5) Uani 1 1 d . . . . .
H4A H 0.116(2) 0.3134(8) 0.9377(19) 0.040 Uiso 1 1 d . U . . .
H4B H 0.048(2) 0.3057(8) 1.006(2) 0.040 Uiso 1 1 d . U . . .
H4C H -0.003(2) 0.3214(9) 0.8978(19) 0.040 Uiso 1 1 d . U . . .
C60 C 0.12762(19) 0.02620(7) 0.42771(16) 0.0293(5) Uani 1 1 d . . . . .
C38 C 0.31936(18) 0.10176(7) 0.87611(18) 0.0296(5) Uani 1 1 d . . . . .
H38 H 0.312(2) 0.1223(8) 0.9133(19) 0.036 Uiso 1 1 d . U . . .
F10 F 0.42976(15) -0.02473(6) 0.75720(17) 0.0823(7) Uani 1 1 d . . . . .
C26 C -0.0362(2) 0.23909(8) 0.42764(16) 0.0323(5) Uani 1 1 d . . . . .
H26 H -0.035(2) 0.2438(8) 0.3635(19) 0.039 Uiso 1 1 d . U . . .
C28 C 0.05334(18) 0.23045(7) 0.59809(15) 0.0271(5) Uani 1 1 d . . . . .
H28 H 0.116(2) 0.2288(8) 0.6495(18) 0.033 Uiso 1 1 d . U . . .
C25 C -0.12961(19) 0.23189(7) 0.44689(15) 0.0269(5) Uani 1 1 d . . . . .
H25 H -0.190(2) 0.2335(8) 0.3958(19) 0.032 Uiso 1 1 d . U . . .
C41 C 0.34226(18) 0.03493(7) 0.77005(17) 0.0280(5) Uani 1 1 d . . . . .
F17 F -0.27663(19) 0.10614(6) 0.24323(11) 0.0565(7) Uani 0.895(3) 1 d D U P A 1
C27 C 0.0550(2) 0.23840(8) 0.50258(17) 0.0344(6) Uani 1 1 d . . . . .
H27 H 0.122(2) 0.2428(8) 0.4905(19) 0.041 Uiso 1 1 d . U . . .
C40 C 0.42739(19) 0.05888(8) 0.8098(2) 0.0354(6) Uani 1 1 d . . . . .
H40 H 0.495(2) 0.0532(8) 0.7987(19) 0.043 Uiso 1 1 d . U . . .
C57 C 0.23745(18) 0.12355(7) 0.54879(16) 0.0283(5) Uani 1 1 d . . . . .
C51 C -0.39512(17) 0.06870(8) 0.55264(17) 0.0318(5) Uani 1 1 d . . . . .
C39 C 0.41575(18) 0.09208(8) 0.8635(2) 0.0368(6) Uani 1 1 d . . . . .
C59 C 0.3243(2) 0.15223(8) 0.5522(2) 0.0457(7) Uani 1 1 d D U . . .
C10 C 0.1488(2) 0.14064(7) 1.13914(16) 0.0353(6) Uani 1 1 d . . . . .
H10 H 0.076(2) 0.1364(9) 1.1388(19) 0.042 Uiso 1 1 d . U . . .
C15 C -0.1254(2) 0.21163(10) 1.12904(19) 0.0472(8) Uani 1 1 d . . . . .
H15 H -0.118(2) 0.2283(9) 1.188(2) 0.057 Uiso 1 1 d . U . . .
C7 C 0.3534(2) 0.15166(8) 1.1379(2) 0.0449(7) Uani 1 1 d . . . . .
H7 H 0.421(3) 0.1562(9) 1.134(2) 0.054 Uiso 1 1 d . U . . .
F9 F 0.5820(2) 0.11312(12) 0.8606(3) 0.0650(14) Uani 0.646(7) 1 d D U P B 1
C43 C 0.5076(2) 0.11806(9) 0.9071(3) 0.0573(8) Uani 1 1 d D U . . .
F7 F 0.4866(3) 0.15613(11) 0.9031(7) 0.130(3) Uani 0.646(7) 1 d D U P B 1
C16 C -0.0403(2) 0.20742(9) 1.09367(18) 0.0421(7) Uani 1 1 d . . . . .
H16 H 0.024(2) 0.2207(9) 1.127(2) 0.051 Uiso 1 1 d . U . . .
F11 F 0.3764(2) 0.01005(8) 0.62749(17) 0.0983(8) Uani 1 1 d . . . . .
C44 C 0.3551(2) -0.00067(9) 0.7100(2) 0.0456(7) Uani 1 1 d . . . . .
C9 C 0.2304(3) 0.12469(9) 1.21337(19) 0.0505(8) Uani 1 1 d . . . . .
H9 H 0.212(2) 0.1101(10) 1.264(2) 0.061 Uiso 1 1 d . U . . .
F19 F 0.3053(3) 0.18903(9) 0.5734(5) 0.0796(16) Uani 0.698(8) 1 d D U P C 1
C8 C 0.3313(3) 0.13002(9) 1.2125(2) 0.0549(9) Uani 1 1 d . . . . .
H8 H 0.388(3) 0.1195(10) 1.259(2) 0.066 Uiso 1 1 d . U . . .
F8 F 0.5482(4) 0.1102(2) 0.9977(3) 0.099(2) Uani 0.646(7) 1 d D U P B 1
F21 F 0.4085(3) 0.14254(14) 0.6183(5) 0.103(2) Uani 0.698(8) 1 d D U P C 1
F20 F 0.3465(5) 0.1534(2) 0.4673(4) 0.132(3) Uani 0.698(8) 1 d D U P C 1
F20A F 0.4018(5) 0.13600(18) 0.5269(8) 0.054(3) Uani 0.302(8) 1 d D U P C 2
F7A F 0.5027(6) 0.1393(3) 0.9848(6) 0.076(2) Uani 0.354(7) 1 d D U P B 2
F8A F 0.5931(4) 0.09745(19) 0.9564(9) 0.097(4) Uani 0.354(7) 1 d D U P B 2
F21A F 0.2963(6) 0.1829(3) 0.4967(10) 0.084(4) Uani 0.302(8) 1 d D U P C 2
F19A F 0.3725(9) 0.1644(5) 0.6412(5) 0.099(4) Uani 0.302(8) 1 d D U P C 2
F9A F 0.5173(9) 0.1482(3) 0.8533(7) 0.114(4) Uani 0.354(7) 1 d D U P B 2
H1 H -0.0551(19) 0.1347(7) 0.8142(17) 0.030(6) Uiso 1 1 d . . . . .
F17A F -0.3409(8) 0.1229(5) 0.2591(9) 0.0462(5) Uani 0.105(3) 1 d D U P A 2
F18A F -0.1821(14) 0.1129(6) 0.2739(10) 0.062(5) Uani 0.105(3) 1 d D U P A 2
F16A F -0.2526(18) 0.1734(2) 0.3083(13) 0.0565(7) Uani 0.105(3) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P4 2.2378(6) . ?
Mn1 P1 2.2376(6) . ?
Mn1 P2 2.2438(5) . ?
Mn1 P3 2.2327(6) . ?
Mn1 C1 1.779(2) . ?
P4 C61 1.852(2) . ?
P4 C53 1.8444(19) . ?
P4 C45 1.845(2) . ?
P1 C23 1.8417(18) . ?
P1 C2 1.850(2) . ?
P1 C17 1.834(2) . ?
P2 C3 1.853(2) . ?
P2 C11 1.832(2) . ?
P2 C5 1.845(2) . ?
P3 C29 1.8366(19) . ?
P3 C61 1.846(2) . ?
P3 C37 1.835(2) . ?
F3 C35 1.340(2) . ?
O1 C1 1.169(2) . ?
F4 C36 1.338(3) . ?
N1 C2 1.462(2) . ?
N1 C3 1.456(3) . ?
N1 C4 1.464(3) . ?
F1 C35 1.328(3) . ?
F22 C60 1.341(3) . ?
F24 C60 1.330(2) . ?
F5 C36 1.344(3) . ?
C23 C24 1.385(3) . ?
C23 C28 1.397(3) . ?
C29 C30 1.394(3) . ?
C29 C34 1.386(3) . ?
F2 C35 1.333(3) . ?
F6 C36 1.336(3) . ?
C37 C42 1.391(3) . ?
C37 C38 1.386(3) . ?
C31 C30 1.393(3) . ?
C31 C32 1.382(3) . ?
C31 C35 1.501(3) . ?
C53 C54 1.394(3) . ?
C53 C58 1.388(3) . ?
C12 C11 1.376(3) . ?
C12 C13 1.390(3) . ?
C24 C25 1.392(3) . ?
F15 C51 1.329(3) . ?
F23 C60 1.339(3) . ?
C48 C47 1.388(3) . ?
C48 C49 1.385(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.396(3) . ?
C18 C19 1.385(3) . ?
C32 C33 1.383(3) . ?
C54 C55 1.384(3) . ?
C55 C56 1.385(3) . ?
C55 C60 1.495(3) . ?
C36 C33 1.494(3) . ?
F13 C51 1.339(3) . ?
F12 C44 1.330(3) . ?
C34 C33 1.396(3) . ?
C50 C45 1.404(3) . ?
C50 C49 1.381(3) . ?
C45 C46 1.392(3) . ?
C6 C5 1.388(3) . ?
C6 C7 1.396(3) . ?
F16 C52 1.326(3) . ?
C47 C46 1.388(3) . ?
C47 C51 1.500(3) . ?
C22 C21 1.391(3) . ?
C42 C41 1.387(3) . ?
C19 C20 1.383(3) . ?
C21 C20 1.381(3) . ?
C49 C52 1.503(3) . ?
F18 C52 1.359(3) . ?
C11 C16 1.397(3) . ?
C52 F17 1.315(3) . ?
C52 F17A 1.359(7) . ?
C52 F18A 1.291(8) . ?
C52 F16A 1.312(8) . ?
F14 C51 1.326(3) . ?
C14 C13 1.375(3) . ?
C14 C15 1.367(4) . ?
C5 C10 1.394(3) . ?
C56 C57 1.386(3) . ?
C58 C57 1.388(3) . ?
C38 C39 1.393(3) . ?
F10 C44 1.307(3) . ?
C26 C25 1.378(3) . ?
C26 C27 1.374(4) . ?
C28 C27 1.390(3) . ?
C41 C40 1.374(3) . ?
C41 C44 1.499(3) . ?
C40 C39 1.378(4) . ?
C57 C59 1.496(3) . ?
C39 C43 1.487(4) . ?
C59 F19 1.303(4) . ?
C59 F21 1.286(4) . ?
C59 F20 1.323(4) . ?
C59 F20A 1.310(5) . ?
C59 F21A 1.279(6) . ?
C59 F19A 1.310(6) . ?
C10 C9 1.390(4) . ?
C15 C16 1.381(4) . ?
C7 C8 1.383(5) . ?
F9 C43 1.355(4) . ?
C43 F7 1.295(4) . ?
C43 F8 1.274(4) . ?
C43 F7A 1.329(6) . ?
C43 F8A 1.348(5) . ?
C43 F9A 1.289(6) . ?
F11 C44 1.333(3) . ?
C9 C8 1.369(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
P4 Mn1 P1 99.02(2) . . ?
P4 Mn1 P2 162.11(2) . . ?
P1 Mn1 P2 87.50(2) . . ?
P3 Mn1 P4 71.02(2) . . ?
P3 Mn1 P1 168.49(2) . . ?
P3 Mn1 P2 100.42(2) . . ?
C1 Mn1 P4 105.72(6) . . ?
C1 Mn1 P1 90.14(7) . . ?
C1 Mn1 P2 90.82(6) . . ?
C1 Mn1 P3 98.01(7) . . ?
C61 P4 Mn1 95.08(6) . . ?
C53 P4 Mn1 121.65(7) . . ?
C53 P4 C61 100.38(9) . . ?
C53 P4 C45 98.58(9) . . ?
C45 P4 Mn1 131.13(6) . . ?
C45 P4 C61 104.33(9) . . ?
C23 P1 Mn1 115.49(6) . . ?
C23 P1 C2 97.80(9) . . ?
C2 P1 Mn1 115.10(7) . . ?
C17 P1 Mn1 119.10(6) . . ?
C17 P1 C23 103.96(9) . . ?
C17 P1 C2 102.46(9) . . ?
C3 P2 Mn1 113.08(6) . . ?
C11 P2 Mn1 121.46(7) . . ?
C11 P2 C3 99.88(9) . . ?
C11 P2 C5 103.04(10) . . ?
C5 P2 Mn1 117.72(7) . . ?
C5 P2 C3 97.83(9) . . ?
C29 P3 Mn1 126.50(7) . . ?
C29 P3 C61 105.63(9) . . ?
C61 P3 Mn1 95.42(7) . . ?
C37 P3 Mn1 120.41(7) . . ?
C37 P3 C29 102.14(9) . . ?
C37 P3 C61 102.95(9) . . ?
C2 N1 C4 109.78(16) . . ?
C3 N1 C2 112.53(16) . . ?
C3 N1 C4 110.16(16) . . ?
C24 C23 P1 122.62(15) . . ?
C24 C23 C28 118.41(18) . . ?
C28 C23 P1 118.95(15) . . ?
C30 C29 P3 116.91(15) . . ?
C34 C29 P3 123.81(15) . . ?
C34 C29 C30 119.22(18) . . ?
O1 C1 Mn1 179.5(2) . . ?
P3 C61 P4 89.22(9) . . ?
N1 C2 P1 113.03(13) . . ?
C42 C37 P3 123.58(16) . . ?
C38 C37 P3 118.63(16) . . ?
C38 C37 C42 117.70(19) . . ?
C30 C31 C35 119.19(18) . . ?
C32 C31 C30 120.76(19) . . ?
C32 C31 C35 119.89(18) . . ?
C54 C53 P4 121.19(15) . . ?
C58 C53 P4 120.44(15) . . ?
C58 C53 C54 118.31(18) . . ?
C11 C12 C13 120.8(2) . . ?
C31 C30 C29 119.96(19) . . ?
C23 C24 C25 120.7(2) . . ?
C49 C48 C47 119.0(2) . . ?
C18 C17 P1 117.80(15) . . ?
C18 C17 C22 118.17(19) . . ?
C22 C17 P1 123.91(16) . . ?
C19 C18 C17 121.7(2) . . ?
C31 C32 C33 119.36(19) . . ?
C55 C54 C53 120.70(19) . . ?
N1 C3 P2 113.15(14) . . ?
C54 C55 C56 121.0(2) . . ?
C54 C55 C60 117.94(19) . . ?
C56 C55 C60 121.07(19) . . ?
F4 C36 F5 106.28(18) . . ?
F4 C36 C33 112.0(2) . . ?
F5 C36 C33 111.63(19) . . ?
F6 C36 F4 106.78(19) . . ?
F6 C36 F5 106.8(2) . . ?
F6 C36 C33 112.93(17) . . ?
C29 C34 C33 120.35(19) . . ?
C49 C50 C45 120.3(2) . . ?
C50 C45 P4 120.43(16) . . ?
C46 C45 P4 121.04(14) . . ?
C46 C45 C50 118.52(19) . . ?
C5 C6 C7 120.8(3) . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 C51 120.0(2) . . ?
C46 C47 C51 119.33(19) . . ?
C21 C22 C17 120.3(2) . . ?
C41 C42 C37 121.1(2) . . ?
C47 C46 C45 120.58(19) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C21 C22 120.3(2) . . ?
C48 C49 C52 118.7(2) . . ?
C50 C49 C48 120.99(19) . . ?
C50 C49 C52 120.3(2) . . ?
C12 C11 P2 121.25(15) . . ?
C12 C11 C16 117.9(2) . . ?
C16 C11 P2 120.75(17) . . ?
C21 C20 C19 120.1(2) . . ?
F3 C35 C31 112.01(18) . . ?
F1 C35 F3 106.68(18) . . ?
F1 C35 F2 107.21(19) . . ?
F1 C35 C31 112.84(17) . . ?
F2 C35 F3 106.44(17) . . ?
F2 C35 C31 111.27(18) . . ?
F16 C52 C49 112.78(19) . . ?
F16 C52 F18 104.5(2) . . ?
F18 C52 C49 112.65(19) . . ?
F17 C52 F16 108.4(2) . . ?
F17 C52 C49 113.5(2) . . ?
F17 C52 F18 104.3(2) . . ?
F17A C52 C49 104.3(6) . . ?
F18A C52 C49 108.4(7) . . ?
F18A C52 F17A 105.3(12) . . ?
F18A C52 F16A 127.4(14) . . ?
F16A C52 C49 108.2(8) . . ?
F16A C52 F17A 100.8(12) . . ?
C15 C14 C13 119.4(2) . . ?
C32 C33 C36 119.38(18) . . ?
C32 C33 C34 120.35(19) . . ?
C34 C33 C36 120.23(19) . . ?
C6 C5 P2 119.05(17) . . ?
C6 C5 C10 118.8(2) . . ?
C10 C5 P2 122.14(19) . . ?
C14 C13 C12 120.5(2) . . ?
C55 C56 C57 118.34(19) . . ?
C53 C58 C57 120.6(2) . . ?
F22 C60 C55 111.61(19) . . ?
F24 C60 F22 106.40(18) . . ?
F24 C60 F23 106.99(19) . . ?
F24 C60 C55 113.25(19) . . ?
F23 C60 F22 105.48(19) . . ?
F23 C60 C55 112.59(18) . . ?
C37 C38 C39 120.8(2) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C28 C23 120.6(2) . . ?
C26 C25 C24 120.1(2) . . ?
C42 C41 C44 120.9(2) . . ?
C40 C41 C42 120.8(2) . . ?
C40 C41 C44 118.3(2) . . ?
C26 C27 C28 120.0(2) . . ?
C41 C40 C39 118.7(2) . . ?
C56 C57 C58 121.0(2) . . ?
C56 C57 C59 119.68(19) . . ?
C58 C57 C59 119.3(2) . . ?
F15 C51 F13 105.0(2) . . ?
F15 C51 C47 112.58(19) . . ?
F13 C51 C47 111.9(2) . . ?
F14 C51 F15 106.5(2) . . ?
F14 C51 F13 107.5(2) . . ?
F14 C51 C47 112.8(2) . . ?
C38 C39 C43 120.1(2) . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 C43 119.0(2) . . ?
F19 C59 C57 113.8(2) . . ?
F19 C59 F20 107.1(4) . . ?
F21 C59 C57 112.1(3) . . ?
F21 C59 F19 104.8(3) . . ?
F21 C59 F20 107.1(4) . . ?
F20 C59 C57 111.4(2) . . ?
F20A C59 C57 113.6(3) . . ?
F20A C59 F19A 100.5(7) . . ?
F21A C59 C57 113.6(4) . . ?
F21A C59 F20A 106.0(6) . . ?
F21A C59 F19A 109.0(8) . . ?
F19A C59 C57 113.1(4) . . ?
C9 C10 C5 120.1(3) . . ?
C14 C15 C16 120.5(2) . . ?
C8 C7 C6 119.4(3) . . ?
F9 C43 C39 111.4(3) . . ?
F7 C43 C39 114.0(3) . . ?
F7 C43 F9 106.2(4) . . ?
F8 C43 C39 111.4(3) . . ?
F8 C43 F9 108.0(4) . . ?
F8 C43 F7 105.6(5) . . ?
F7A C43 C39 115.0(3) . . ?
F7A C43 F8A 94.3(6) . . ?
F8A C43 C39 113.7(4) . . ?
F9A C43 C39 114.7(5) . . ?
F9A C43 F7A 96.8(6) . . ?
F9A C43 F8A 119.2(7) . . ?
C15 C16 C11 120.9(2) . . ?
F12 C44 C41 112.9(2) . . ?
F12 C44 F11 104.8(3) . . ?
F10 C44 F12 106.6(3) . . ?
F10 C44 C41 112.8(2) . . ?
F10 C44 F11 106.9(2) . . ?
F11 C44 C41 112.3(3) . . ?
C8 C9 C10 120.6(3) . . ?
C9 C8 C7 120.3(3) . . ?

_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.929
_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.
;
_shelxl_version_number           2013-2
# start Validation Reply Form
_vrf_PLAT213_eh020_0m            
;
PROBLEM: Atom F20             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Due to CF3 disorder. 
;
_database_code_depnum_ccdc_archive 'CCDC 1008336'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_eh021_75_0m
_audit_creation_date             2013-03-20
_audit_creation_method           
;
  Olex2 1.2
  (compiled Nov  5 2012 18:25:38, GUI svn.r4372)
;
_chemical_name_common            ?
_chemical_name_systematic        (Ph/Me-PNP)Mn(OTf)(CO)3
_chemical_formula_moiety         'C31 H27 F3 Mn N O6 P2 S, 2(C6 H5 F)'
_chemical_formula_sum            'C43 H37 F5 Mn N O6 P2 S'
_chemical_formula_weight         907.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y, z'
4 'x+1/2, -y, z+1/2'

_cell_length_a                   22.5699(12)
_cell_length_b                   8.5815(5)
_cell_length_c                   10.3862(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2011.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.224
_cell_measurement_theta_min      2.982
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0486 before and 0.0422 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             932
_exptl_crystal_preparation       'placed in oil'
_exptl_crystal_recrystallization_method 'from fluorobenzene/toluene'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11983
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3641
_reflns_number_total             3785
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(13)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.4617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H10 of C10, H19 of C19, H20 of C20, H16 of C16, H17 of C17, H18 of C18, H5
  of C5, H14 of C14, H4 of C4, H6 of C6, H13 of C13, H8 of C8, H7 of C7, H11 of
  C11, {H15a,H15b} of C15, H12 of C12
 At 1.5 times of:
  {H22a,H22b,H22c} of C22
2. Others
 Fixed Sof: H22a(0.5) H22b(0.5) H22c(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b)
3.b Me refined with riding coordinates:
 C22(H22a,H22b,H22c)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C7(H7), C8(H8), C13(H13), C6(H6), C5(H5), C14(H14),
 C4(H4), C10(H10), C20(H20), C16(H16), C17(H17), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.5000 0.41969(4) 0.83736(4) 0.01139(9) Uani 1 2 d S . .
S1 S 0.5000 0.68686(7) 0.62064(6) 0.01328(12) Uani 1 2 d S . .
P3 P 0.428560(18) 0.51717(5) 0.98100(5) 0.01145(9) Uani 1 1 d . . .
F2 F 0.45240(7) 0.94850(16) 0.69436(15) 0.0373(3) Uani 1 1 d . . .
O4 O 0.44609(6) 0.64910(18) 0.55496(14) 0.0231(3) Uani 1 1 d . . .
O1 O 0.5000 0.1057(2) 0.9487(2) 0.0200(4) Uani 1 2 d S . .
C1 C 0.5000 0.2310(3) 0.9095(3) 0.0145(5) Uani 1 2 d S . .
F1 F 0.5000 0.9608(2) 0.51546(19) 0.0395(5) Uani 1 2 d S . .
N1 N 0.5000 0.7194(2) 1.1179(2) 0.0131(4) Uani 1 2 d S . .
O3 O 0.5000 0.6461(2) 0.75841(18) 0.0148(4) Uani 1 2 d S . .
O2 O 0.40650(6) 0.29019(18) 0.66708(14) 0.0227(3) Uani 1 1 d . . .
C12 C 0.24226(8) 0.6317(2) 0.8278(2) 0.0211(4) Uani 1 1 d . . .
H12 H 0.2040 0.6577 0.7964 0.025 Uiso 1 1 calc R . .
C15 C 0.44564(8) 0.7138(2) 1.04258(18) 0.0137(4) Uani 1 1 d . . .
H15A H 0.4493 0.7864 0.9689 0.016 Uiso 1 1 calc R . .
H15B H 0.4123 0.7500 1.0968 0.016 Uiso 1 1 calc R . .
C11 C 0.24854(8) 0.5730(2) 0.9510(2) 0.0213(4) Uani 1 1 d . . .
H11 H 0.2146 0.5593 1.0041 0.026 Uiso 1 1 calc R . .
C9 C 0.35399(8) 0.5541(2) 0.91915(19) 0.0143(3) Uani 1 1 d . . .
C2 C 0.44168(8) 0.3468(2) 0.73008(18) 0.0157(4) Uani 1 1 d . . .
C7 C 0.38729(8) 0.1489(2) 1.2094(2) 0.0205(4) Uani 1 1 d . . .
H7 H 0.3724 0.0465 1.1966 0.025 Uiso 1 1 calc R . .
C8 C 0.39473(8) 0.2469(2) 1.1048(2) 0.0176(4) Uani 1 1 d . . .
H8 H 0.3854 0.2113 1.0206 0.021 Uiso 1 1 calc R . .
C13 C 0.29123(9) 0.6527(2) 0.7502(2) 0.0216(4) Uani 1 1 d . . .
H13 H 0.2868 0.6941 0.6659 0.026 Uiso 1 1 calc R . .
C6 C 0.40132(8) 0.1986(2) 1.3316(2) 0.0217(4) Uani 1 1 d . . .
H6 H 0.3977 0.1291 1.4024 0.026 Uiso 1 1 calc R . .
C22 C 0.5000 0.8506(3) 1.2084(3) 0.0169(5) Uani 1 2 d S . .
H22A H 0.4964 0.9486 1.1605 0.025 Uiso 0.50 1 calc PR A -1
H22B H 0.5371 0.8507 1.2574 0.025 Uiso 0.50 1 calc PR A -1
H22C H 0.4665 0.8402 1.2678 0.025 Uiso 0.50 1 calc PR A -1
C3 C 0.41593(8) 0.3982(2) 1.12300(19) 0.0132(3) Uani 1 1 d . . .
C5 C 0.42071(8) 0.3497(3) 1.3516(2) 0.0229(4) Uani 1 1 d . . .
H5 H 0.4292 0.3852 1.4363 0.027 Uiso 1 1 calc R . .
C14 C 0.34724(8) 0.6130(2) 0.7961(2) 0.0184(4) Uani 1 1 d . . .
H14 H 0.3810 0.6265 0.7426 0.022 Uiso 1 1 calc R . .
C4 C 0.42764(8) 0.4493(2) 1.2470(2) 0.0184(4) Uani 1 1 d . . .
H4 H 0.4405 0.5534 1.2607 0.022 Uiso 1 1 calc R . .
C10 C 0.30418(8) 0.5340(2) 0.9973(2) 0.0176(4) Uani 1 1 d . . .
H10 H 0.3085 0.4937 1.0820 0.021 Uiso 1 1 calc R . .
C23 C 0.5000 0.8991(3) 0.6326(3) 0.0234(6) Uani 1 2 d S . .
C20 C 0.76014(11) 0.8107(3) 0.2866(2) 0.0327(5) Uani 1 1 d . . .
H20 H 0.7806 0.7644 0.2165 0.039 Uiso 1 1 calc R . .
C16 C 0.75897(12) 0.9902(3) 0.4649(3) 0.0369(6) Uani 1 1 d . . .
H16 H 0.7787 1.0666 0.5154 0.044 Uiso 1 1 calc R . .
C17 C 0.70210(12) 0.9451(3) 0.4935(3) 0.0371(6) Uani 1 1 d . . .
H17 H 0.6821 0.9910 0.5645 0.045 Uiso 1 1 calc R . .
C18 C 0.67371(11) 0.8336(3) 0.4201(3) 0.0352(6) Uani 1 1 d . . .
H18 H 0.6345 0.8026 0.4408 0.042 Uiso 1 1 calc R . .
C21 C 0.78651(10) 0.9223(3) 0.3616(3) 0.0322(6) Uani 1 1 d . . .
C19 C 0.70249(10) 0.7678(3) 0.3166(3) 0.0335(5) Uani 1 1 d . . .
H19 H 0.6827 0.6923 0.2653 0.040 Uiso 1 1 calc R . .
F3 F 0.84282(7) 0.9665(2) 0.3355(2) 0.0546(4) 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 P3 2.3506(5) . ?
Mn1 P3 2.3506(5) 3_655 ?
Mn1 C1 1.784(3) . ?
Mn1 O3 2.1088(19) . ?
Mn1 C2 1.8345(19) 3_655 ?
Mn1 C2 1.8345(19) . ?
S1 O4 1.4320(14) 3_655 ?
S1 O4 1.4320(14) . ?
S1 O3 1.4731(19) . ?
S1 C23 1.825(3) . ?
P3 C15 1.8453(19) . ?
P3 C9 1.8291(18) . ?
P3 C3 1.816(2) . ?
F2 C23 1.321(2) . ?
O1 C1 1.149(3) . ?
F1 C23 1.327(4) . ?
N1 C15 1.456(2) . ?
N1 C15 1.456(2) 3_655 ?
N1 C22 1.467(3) . ?
O2 C2 1.138(2) . ?
C12 C11 1.383(3) . ?
C12 C13 1.380(3) . ?
C11 C10 1.386(3) . ?
C9 C14 1.382(3) . ?
C9 C10 1.397(3) . ?
C7 C8 1.384(3) . ?
C7 C6 1.376(3) . ?
C8 C3 1.396(3) . ?
C13 C14 1.394(3) . ?
C6 C5 1.384(3) . ?
C3 C4 1.386(3) . ?
C5 C4 1.391(3) . ?
C23 F2 1.321(2) 3_655 ?
C20 C21 1.370(4) . ?
C20 C19 1.388(3) . ?
C16 C17 1.373(4) . ?
C16 C21 1.370(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.377(4) . ?
C21 F3 1.354(3) . ?

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
P3 Mn1 P3 86.62(3) 3_655 . ?
C1 Mn1 P3 93.24(6) . . ?
C1 Mn1 P3 93.24(6) . 3_655 ?
C1 Mn1 O3 178.06(10) . . ?
C1 Mn1 C2 86.88(9) . . ?
C1 Mn1 C2 86.88(8) . 3_655 ?
O3 Mn1 P3 85.35(4) . 3_655 ?
O3 Mn1 P3 85.35(4) . . ?
C2 Mn1 P3 177.46(6) 3_655 . ?
C2 Mn1 P3 90.84(6) . . ?
C2 Mn1 P3 177.46(6) . 3_655 ?
C2 Mn1 P3 90.84(6) 3_655 3_655 ?
C2 Mn1 O3 94.47(7) . . ?
C2 Mn1 O3 94.47(7) 3_655 . ?
C2 Mn1 C2 91.71(12) . 3_655 ?
O4 S1 O4 116.35(13) . 3_655 ?
O4 S1 O3 114.14(7) 3_655 . ?
O4 S1 O3 114.14(7) . . ?
O4 S1 C23 104.96(8) 3_655 . ?
O4 S1 C23 104.96(8) . . ?
O3 S1 C23 99.83(13) . . ?
C15 P3 Mn1 113.71(6) . . ?
C9 P3 Mn1 118.02(7) . . ?
C9 P3 C15 98.96(8) . . ?
C3 P3 Mn1 115.02(6) . . ?
C3 P3 C15 105.40(9) . . ?
C3 P3 C9 103.78(9) . . ?
O1 C1 Mn1 176.0(2) . . ?
C15 N1 C15 114.9(2) 3_655 . ?
C15 N1 C22 111.68(13) . . ?
C15 N1 C22 111.68(13) 3_655 . ?
S1 O3 Mn1 126.62(12) . . ?
C13 C12 C11 120.42(17) . . ?
N1 C15 P3 113.10(14) . . ?
C12 C11 C10 120.11(19) . . ?
C14 C9 P3 119.29(15) . . ?
C14 C9 C10 119.56(17) . . ?
C10 C9 P3 120.99(15) . . ?
O2 C2 Mn1 174.60(18) . . ?
C6 C7 C8 120.49(19) . . ?
C7 C8 C3 120.06(19) . . ?
C12 C13 C14 119.7(2) . . ?
C7 C6 C5 120.10(19) . . ?
C8 C3 P3 117.82(15) . . ?
C4 C3 P3 123.14(14) . . ?
C4 C3 C8 119.02(18) . . ?
C6 C5 C4 119.6(2) . . ?
C9 C14 C13 120.38(19) . . ?
C3 C4 C5 120.65(19) . . ?
C11 C10 C9 119.88(19) . . ?
F2 C23 S1 110.70(15) 3_655 . ?
F2 C23 S1 110.70(15) . . ?
F2 C23 F2 108.8(3) 3_655 . ?
F2 C23 F1 108.46(17) . . ?
F2 C23 F1 108.46(17) 3_655 . ?
F1 C23 S1 109.6(2) . . ?
C21 C20 C19 117.7(2) . . ?
C21 C16 C17 118.3(3) . . ?
C16 C17 C18 120.6(3) . . ?
C19 C18 C17 119.8(2) . . ?
C16 C21 C20 123.1(2) . . ?
F3 C21 C20 119.3(2) . . ?
F3 C21 C16 117.6(2) . . ?
C18 C19 C20 120.5(2) . . ?

_database_code_depnum_ccdc_archive 'CCDC 1008337'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
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data_eh022_0m
_audit_creation_date             2013-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        '[(Ph,Me-PNP)Mn(CO(bppm)][B(C6F5)4]'
_chemical_formula_moiety         
'C61 H41 F24 Mn N O P4, C24 B F20, 2(C6 H5 F), C6 H6'
_chemical_formula_sum            'C103 H57 B F46 Mn N O P4'
_chemical_formula_weight         2388.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.8260(5)
_cell_length_b                   14.0301(5)
_cell_length_c                   14.8023(5)
_cell_angle_alpha                108.7140(10)
_cell_angle_beta                 109.9690(10)
_cell_angle_gamma                96.4910(10)
_cell_volume                     2474.82(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.678
_cell_measurement_theta_min      2.499
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0498 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.9122.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_preparation       'placed in oil'
_exptl_crystal_recrystallization_method 'crystallized from fluorobenzene'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44168
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.856
_diffrn_reflns_theta_min         1.583
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                20011
_reflns_number_total             22509
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 8853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         22509
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.028
_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)+(0.0824P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          
;
 ?
;
_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. Others
 Fixed Sof: C98A(0.47) H98A(0.47) C93A(0.47) C94A(0.47) H94A(0.47) C95A(0.47)
 H95A(0.47) C96A(0.47) H96A(0.47) C97A(0.47) H97A(0.47) C92(0.53) C93(0.53)
 H93(0.53) C94(0.53) H94(0.53) C1H(0.53) H1H(0.53) C1A(0.53) H1A(0.53)
 C1B(0.53) H1B(0.53) F46(0.47) F46A(0.53)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C29(H29A,H29B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C16(H16), C47(H47), C31(H31), C49(H49), C35(H35), C33(H33), C6(H6),
 C28(H28), C51(H51), C19(H19), C20(H20), C10(H10), C55(H55), C21(H21), C27(H27),
  C39(H39), C18(H18), C9(H9), C25(H25), C57(H57), C8(H8), C12(H12), C7(H7),
 C22(H22), C59(H59), C41(H41), C24(H24), C13(H13), C15(H15), C14(H14), C26(H26),
  C89(H89), C90(H90), C91(H91), C87(H87), C88(H88), C98A(H98A), C94A(H94A),
 C95A(H95A), C96A(H96A), C97A(H97A), C97(H97), C98(H98), C99(H99), C100(H100),
 C101(H101), C96(H96), C93(H93), C94(H94), C1H(H1H), C1A(H1A), C1B(H1B)
3.c Fitted hexagon refined as free rotating group:
 C89(C90,C91,C86,C87,C88), C98A(C93A,C94A,C95A,C96A,C97A), C97(C98,C99,C100,
 C101,C96), C92(C93,C94,C1H,C1A,C1B)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.06484(3) 0.10228(3) 0.90820(3) 0.01797(11) Uani 1 1 d . . . . .
P4 P 0.05743(6) 0.12722(6) 1.06731(6) 0.01882(16) Uani 1 1 d . . . . .
P2 P 0.07157(7) 0.05343(6) 0.74791(6) 0.02224(17) Uani 1 1 d . . . . .
P3 P 0.06336(7) -0.04952(6) 0.93530(7) 0.02188(17) Uani 1 1 d . . . . .
P1 P 0.07963(7) 0.26730(6) 0.91530(7) 0.02371(18) Uani 1 1 d . . . . .
C1 C -0.0742(3) 0.0708(3) 0.8493(3) 0.0252(7) Uani 1 1 d . . . . .
C43 C -0.1164(3) -0.2187(3) 0.8062(3) 0.0317(8) Uani 1 1 d . . . . .
H43 H -0.1571 -0.1761 0.8325 0.038 Uiso 1 1 calc R . . . .
C17 C 0.0072(3) -0.0806(3) 0.6516(3) 0.0287(7) Uani 1 1 d . . . . .
F17 F 0.2535(3) -0.0152(3) 1.3562(3) 0.0783(12) Uani 1 1 d . . . . .
O1 O -0.1658(2) 0.0513(3) 0.8101(2) 0.0429(7) Uani 1 1 d . . . . .
C42 C -0.1653(4) -0.3206(3) 0.7318(3) 0.0382(9) Uani 1 1 d . . . . .
C37 C 0.4828(3) 0.0462(4) 1.1338(4) 0.0444(10) Uani 1 1 d . . . . .
C4 C 0.0037(5) 0.2737(4) 0.6281(4) 0.0546(13) Uani 1 1 d . . . . .
H4A H 0.0225 0.2361 0.5707 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.0389 0.3478 0.6562 0.082 Uiso 1 1 calc GR . . . .
H4C H -0.0735 0.2645 0.6024 0.082 Uiso 1 1 calc GR . . . .
C16 C 0.2910(4) 0.2705(4) 0.9840(3) 0.0407(9) Uani 1 1 d . . . . .
H16 H 0.2671 0.2068 0.9889 0.049 Uiso 1 1 calc R . . . .
C46 C 0.1825(3) 0.1633(3) 1.1819(3) 0.0234(6) Uani 1 1 d . . . . .
C30 C 0.1859(3) -0.0728(3) 1.0138(3) 0.0259(7) Uani 1 1 d . . . . .
C47 C 0.2585(3) 0.2511(3) 1.2050(3) 0.0296(7) Uani 1 1 d . . . . .
H47 H 0.2438 0.2913 1.1633 0.035 Uiso 1 1 calc R . . . .
F16 F 0.4165(3) 0.0362(3) 1.3896(3) 0.0766(11) Uani 1 1 d . . . . .
C48 C 0.3561(3) 0.2803(3) 1.2890(3) 0.0383(9) Uani 1 1 d . . . . .
C11 C 0.2179(3) 0.3247(3) 0.9494(3) 0.0318(8) Uani 1 1 d . . . . .
C3 C 0.0010(3) 0.1202(3) 0.6658(3) 0.0283(7) Uani 1 1 d . . . . .
H3A H 0.0078 0.0935 0.5982 0.034 Uiso 1 1 calc R . . . .
H3B H -0.0755 0.1017 0.6515 0.034 Uiso 1 1 calc R . . . .
C54 C -0.0291(3) 0.1949(3) 1.1199(3) 0.0245(7) Uani 1 1 d . . . . .
C40 C 0.0010(4) -0.3441(3) 0.7275(3) 0.0407(10) Uani 1 1 d . . . . .
C31 C 0.1821(3) -0.1512(3) 1.0528(3) 0.0321(8) Uani 1 1 d . . . . .
H31 H 0.1154 -0.1950 1.0354 0.038 Uiso 1 1 calc R . . . .
C38 C -0.0070(3) -0.1812(3) 0.8408(3) 0.0275(7) Uani 1 1 d . . . . .
C23 C 0.2063(3) 0.0776(3) 0.7549(3) 0.0303(8) Uani 1 1 d . . . . .
C56 C -0.2056(3) 0.2176(4) 1.0910(4) 0.0388(9) Uani 1 1 d . . . . .
F12 F -0.3200(3) -0.3260(3) 0.7638(3) 0.0790(11) Uani 1 1 d . . . . .
C58 C -0.0613(4) 0.3251(4) 1.2504(3) 0.0433(11) Uani 1 1 d . . . . .
C29 C 0.0009(3) -0.0125(3) 1.0292(3) 0.0231(6) Uani 1 1 d . . . . .
H29A H 0.0275 -0.0368 1.0868 0.028 Uiso 1 1 calc R . . . .
H29B H -0.0777 -0.0330 0.9960 0.028 Uiso 1 1 calc R . . . .
F9 F 0.0130(4) -0.4920(3) 0.6044(3) 0.0934(15) Uani 1 1 d . . . . .
C49 C 0.3802(3) 0.2208(4) 1.3490(3) 0.0402(9) Uani 1 1 d . . . . .
H49 H 0.4477 0.2397 1.4050 0.048 Uiso 1 1 calc R . . . .
C35 C 0.2846(3) -0.0092(3) 1.0415(3) 0.0280(7) Uani 1 1 d . . . . .
H35 H 0.2893 0.0447 1.0163 0.034 Uiso 1 1 calc R . . . .
F7 F 0.1183(4) -0.4488(3) 0.7615(3) 0.0775(11) Uani 1 1 d . . . . .
C33 C 0.3732(3) -0.1016(3) 1.1435(3) 0.0377(9) Uani 1 1 d . . . . .
H33 H 0.4367 -0.1115 1.1869 0.045 Uiso 1 1 calc R . . . .
F10 F -0.3332(3) -0.3381(5) 0.6128(4) 0.1115(19) Uani 1 1 d . . . . .
C6 C 0.1191(4) 0.4409(3) 1.0964(4) 0.0445(10) Uani 1 1 d . . . . .
H6 H 0.1924 0.4469 1.1106 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2433(3) 0.1472(4) 0.7174(3) 0.0393(9) Uani 1 1 d . . . . .
H28 H 0.1962 0.1813 0.6836 0.047 Uiso 1 1 calc R . . . .
C51 C 0.2049(3) 0.1051(3) 1.2437(3) 0.0270(7) Uani 1 1 d . . . . .
H51 H 0.1527 0.0462 1.2300 0.032 Uiso 1 1 calc R . . . .
C19 C -0.1541(4) -0.2176(4) 0.5475(3) 0.0461(11) Uani 1 1 d . . . . .
H19 H -0.2278 -0.2432 0.5285 0.055 Uiso 1 1 calc R . . . .
C2 C 0.0053(3) 0.2827(3) 0.7936(3) 0.0319(8) Uani 1 1 d . . . . .
H2A H -0.0714 0.2524 0.7706 0.038 Uiso 1 1 calc R . . . .
H2B H 0.0155 0.3577 0.8070 0.038 Uiso 1 1 calc R . . . .
C20 C -0.0994(5) -0.2785(3) 0.4988(3) 0.0512(12) Uani 1 1 d . . . . .
H20 H -0.1356 -0.3460 0.4468 0.061 Uiso 1 1 calc R . . . .
C10 C -0.0641(4) 0.3542(4) 0.9875(4) 0.0418(10) Uani 1 1 d . . . . .
H10 H -0.1166 0.2999 0.9270 0.050 Uiso 1 1 calc R . . . .
C55 C -0.1382(3) 0.1650(3) 1.0556(3) 0.0309(8) Uani 1 1 d . . . . .
H55 H -0.1653 0.1097 0.9892 0.037 Uiso 1 1 calc R . . . .
N1 N 0.0387(3) 0.2329(2) 0.7106(2) 0.0307(7) Uani 1 1 d . . . . .
C21 C 0.0063(5) -0.2407(4) 0.5262(4) 0.0531(13) Uani 1 1 d . . . . .
H21 H 0.0433 -0.2827 0.4931 0.064 Uiso 1 1 calc R . . . .
C27 C 0.3482(4) 0.1667(5) 0.7291(4) 0.0579(14) Uani 1 1 d . . . . .
H27 H 0.3727 0.2136 0.7029 0.069 Uiso 1 1 calc R . . . .
C53 C 0.3305(4) 0.0693(4) 1.3908(3) 0.0448(10) Uani 1 1 d . . . . .
C50 C 0.3042(3) 0.1336(3) 1.3257(3) 0.0322(8) Uani 1 1 d . . . . .
C39 C 0.0511(4) -0.2435(3) 0.7999(3) 0.0330(8) Uani 1 1 d . . . . .
H39 H 0.1251 -0.2172 0.8215 0.040 Uiso 1 1 calc R . . . .
C18 C -0.1001(3) -0.1192(3) 0.6238(3) 0.0363(9) Uani 1 1 d . . . . .
H18 H -0.1372 -0.0779 0.6575 0.044 Uiso 1 1 calc R . . . .
C9 C -0.0953(5) 0.4254(4) 1.0558(4) 0.0524(13) Uani 1 1 d . . . . .
H9 H -0.1686 0.4197 1.0417 0.063 Uiso 1 1 calc R . . . .
C61 C -0.3200(4) 0.1922(5) 1.0167(5) 0.0609(15) Uani 1 1 d . . . . .
F24 F -0.3814(3) 0.2253(4) 1.0630(4) 0.1120(18) Uani 1 1 d . . . . .
C5 C 0.0424(4) 0.3617(3) 1.0066(3) 0.0337(8) Uani 1 1 d . . . . .
C25 C 0.3820(4) 0.0494(5) 0.8161(4) 0.0629(16) Uani 1 1 d . . . . .
H25 H 0.4297 0.0158 0.8498 0.075 Uiso 1 1 calc R . . . .
C57 C -0.1686(4) 0.2978(4) 1.1883(4) 0.0443(11) Uani 1 1 d . . . . .
H57 H -0.2157 0.3329 1.2115 0.053 Uiso 1 1 calc R . . . .
C8 C -0.0191(6) 0.5038(4) 1.1440(5) 0.0598(16) Uani 1 1 d . . . . .
H8 H -0.0400 0.5529 1.1901 0.072 Uiso 1 1 calc R . . . .
C32 C 0.2743(4) -0.1657(3) 1.1163(4) 0.0392(9) Uani 1 1 d . . . . .
C12 C 0.2533(5) 0.4173(4) 0.9425(4) 0.0553(13) Uani 1 1 d . . . . .
H12 H 0.2049 0.4556 0.9185 0.066 Uiso 1 1 calc R . . . .
C7 C 0.0879(6) 0.5115(4) 1.1656(4) 0.0575(15) Uani 1 1 d . . . . .
H7 H 0.1401 0.5646 1.2274 0.069 Uiso 1 1 calc R . . . .
C36 C 0.2672(5) -0.2517(4) 1.1551(5) 0.0579(14) Uani 1 1 d . . . . .
C44 C 0.0699(6) -0.4109(4) 0.6922(4) 0.0630(16) Uani 1 1 d . . . . .
C34 C 0.3767(3) -0.0244(3) 1.1061(3) 0.0342(8) Uani 1 1 d . . . . .
F8 F 0.1462(4) -0.3580(3) 0.6777(4) 0.0906(14) Uani 1 1 d . . . . .
C22 C 0.0613(4) -0.1410(3) 0.6024(3) 0.0414(10) Uani 1 1 d . . . . .
H22 H 0.1346 -0.1151 0.6200 0.050 Uiso 1 1 calc R . . . .
F18 F 0.3508(4) 0.1213(3) 1.4876(3) 0.0946(15) Uani 1 1 d . . . . .
C59 C 0.0083(3) 0.2755(3) 1.2170(3) 0.0326(8) Uani 1 1 d . . . . .
H59 H 0.0821 0.2967 1.2605 0.039 Uiso 1 1 calc R . . . .
C41 C -0.1068(5) -0.3830(3) 0.6927(3) 0.0469(12) Uani 1 1 d . . . . .
H41 H -0.1404 -0.4519 0.6426 0.056 Uiso 1 1 calc R . . . .
C60 C -0.0208(6) 0.4068(5) 1.3568(4) 0.0635(16) Uani 1 1 d . . . . .
C45 C -0.2826(4) -0.3607(4) 0.6906(4) 0.0542(13) Uani 1 1 d . . . . .
F11 F -0.3119(3) -0.4635(3) 0.6607(4) 0.0946(14) Uani 1 1 d . . . . .
C24 C 0.2778(4) 0.0291(4) 0.8046(4) 0.0415(10) Uani 1 1 d . . . . .
H24 H 0.2542 -0.0183 0.8308 0.050 Uiso 1 1 calc R . . . .
F23 F -0.3602(3) 0.0926(3) 0.9627(4) 0.0932(14) Uani 1 1 d . . . . .
F22 F -0.3310(3) 0.2373(6) 0.9494(5) 0.130(2) Uani 1 1 d . . . . .
C13 C 0.3645(7) 0.4536(6) 0.9724(6) 0.093(3) Uani 1 1 d . . . . .
H13 H 0.3909 0.5172 0.9688 0.112 Uiso 1 1 calc R . . . .
C15 C 0.3993(4) 0.3085(6) 1.0118(4) 0.0655(17) Uani 1 1 d . . . . .
H15 H 0.4483 0.2703 1.0346 0.079 Uiso 1 1 calc R . . . .
C52 C 0.4370(4) 0.3772(4) 1.3139(4) 0.0582(15) Uani 1 1 d . . . . .
F35 F 0.94334(19) 0.76816(17) 1.07028(19) 0.0369(5) Uani 1 1 d . . . . .
F36 F 0.9851(2) 0.6236(2) 0.9334(2) 0.0419(6) Uani 1 1 d . . . . .
F31 F 0.6812(2) 0.4859(2) 1.2629(2) 0.0460(6) Uani 1 1 d . . . . .
F39 F 0.6024(2) 0.54721(19) 0.95447(19) 0.0417(6) Uani 1 1 d . . . . .
F25 F 0.92637(19) 0.73575(18) 1.24577(19) 0.0384(5) Uani 1 1 d . . . . .
F44 F 0.4884(2) 0.7015(2) 1.0444(2) 0.0459(6) Uani 1 1 d . . . . .
F34 F 0.6350(2) 0.85394(18) 1.2338(2) 0.0415(6) Uani 1 1 d . . . . .
F26 F 1.0861(2) 0.8891(2) 1.4017(2) 0.0519(7) Uani 1 1 d . . . . .
F30 F 0.7457(2) 0.54226(18) 1.13640(19) 0.0381(5) Uani 1 1 d . . . . .
F37 F 0.8385(3) 0.4416(2) 0.8012(2) 0.0503(7) Uani 1 1 d . . . . .
F29 F 0.7513(2) 0.98505(19) 1.1581(2) 0.0437(6) Uani 1 1 d . . . . .
F33 F 0.5747(2) 0.7962(2) 1.3646(2) 0.0526(7) Uani 1 1 d . . . . .
F40 F 0.7638(2) 0.8568(2) 0.9749(2) 0.0452(6) Uani 1 1 d . . . . .
F38 F 0.6462(2) 0.4052(2) 0.8145(2) 0.0547(7) Uani 1 1 d . . . . .
F32 F 0.5964(2) 0.6104(2) 1.3814(2) 0.0489(7) Uani 1 1 d . . . . .
F28 F 0.9094(3) 1.13487(19) 1.3144(2) 0.0539(7) Uani 1 1 d . . . . .
F15 F 0.4943(4) 0.4247(3) 1.4125(3) 0.0989(16) Uani 1 1 d . . . . .
F27 F 1.0811(3) 1.0908(2) 1.4389(2) 0.0591(8) Uani 1 1 d . . . . .
C68 C 0.6915(3) 0.7008(3) 1.1753(3) 0.0276(7) Uani 1 1 d . . . . .
C70 C 0.6687(3) 0.5758(3) 1.2544(3) 0.0330(8) Uani 1 1 d . . . . .
C73 C 0.6478(3) 0.7611(3) 1.2387(3) 0.0324(8) Uani 1 1 d . . . . .
F43 F 0.3468(3) 0.7352(3) 0.8939(3) 0.0801(11) Uani 1 1 d . . . . .
C63 C 0.9197(3) 0.8341(3) 1.2584(3) 0.0305(8) Uani 1 1 d . . . . .
C75 C 0.8658(3) 0.6789(3) 1.0107(3) 0.0308(8) Uani 1 1 d . . . . .
F2 F 0.2375(5) -0.3436(3) 1.0788(4) 0.1124(18) Uani 1 1 d . . . . .
C74 C 0.7709(3) 0.6650(3) 1.0228(3) 0.0288(7) Uani 1 1 d . . . . .
C77 C 0.8160(4) 0.5133(3) 0.8719(3) 0.0371(9) Uani 1 1 d . . . . .
C69 C 0.7004(3) 0.6091(3) 1.1882(3) 0.0302(7) Uani 1 1 d . . . . .
F1 F 0.1927(4) -0.2527(3) 1.1919(4) 0.0894(13) Uani 1 1 d . . . . .
C64 C 1.0027(3) 0.9118(4) 1.3407(3) 0.0375(9) Uani 1 1 d . . . . .
C76 C 0.8895(3) 0.6050(3) 0.9381(3) 0.0339(8) Uani 1 1 d . . . . .
F42 F 0.4068(4) 0.8214(4) 0.7739(4) 0.0997(15) Uani 1 1 d . . . . .
F19 F 0.0733(4) 0.4703(4) 1.3829(3) 0.1042(16) Uani 1 1 d . . . . .
B1 B 0.7319(3) 0.7486(3) 1.1018(3) 0.0279(8) Uani 1 1 d . . . . .
C71 C 0.6247(3) 0.6394(3) 1.3139(3) 0.0342(8) Uani 1 1 d . . . . .
C83 C 0.4808(5) 0.8102(4) 0.8538(5) 0.0643(16) Uani 1 1 d . . . . .
C66 C 0.9140(4) 1.0357(3) 1.2959(3) 0.0394(9) Uani 1 1 d . . . . .
C80 C 0.6364(3) 0.7787(3) 1.0194(3) 0.0347(8) Uani 1 1 d . . . . .
F41 F 0.6193(3) 0.8861(3) 0.8206(3) 0.0756(10) Uani 1 1 d . . . . .
C85 C 0.5272(4) 0.7496(3) 0.9928(4) 0.0420(9) Uani 1 1 d . . . . .
C82 C 0.5867(5) 0.8418(4) 0.8769(4) 0.0569(14) Uani 1 1 d . . . . .
C62 C 0.8308(3) 0.8504(3) 1.1911(3) 0.0293(7) Uani 1 1 d . . . . .
C72 C 0.6155(3) 0.7323(3) 1.3063(3) 0.0361(9) Uani 1 1 d . . . . .
C78 C 0.7196(4) 0.4954(3) 0.8786(3) 0.0393(9) Uani 1 1 d . . . . .
C79 C 0.6991(3) 0.5702(3) 0.9514(3) 0.0334(8) Uani 1 1 d . . . . .
C65 C 0.9998(4) 1.0143(3) 1.3593(3) 0.0414(10) Uani 1 1 d . . . . .
F13 F 0.3939(4) 0.4433(4) 1.2807(6) 0.166(4) Uani 1 1 d . . . . .
F20 F -0.0005(5) 0.3683(4) 1.4293(3) 0.115(2) Uani 1 1 d . . . . .
F21 F -0.0816(5) 0.4715(4) 1.3690(4) 0.132(2) Uani 1 1 d . . . . .
C67 C 0.8320(3) 0.9549(3) 1.2133(3) 0.0336(8) Uani 1 1 d . . . . .
C81 C 0.6608(4) 0.8249(3) 0.9578(3) 0.0405(9) Uani 1 1 d . . . . .
C14 C 0.4338(5) 0.3975(8) 1.0063(5) 0.083(2) Uani 1 1 d . . . . .
H14 H 0.5077 0.4230 1.0262 0.100 Uiso 1 1 calc R . . . .
F3 F 0.3546(4) -0.2471(5) 1.2262(6) 0.150(3) Uani 1 1 d . . . . .
F14 F 0.5027(5) 0.3569(4) 1.2713(5) 0.137(3) Uani 1 1 d . . . . .
C84 C 0.4512(4) 0.7658(4) 0.9140(4) 0.0542(13) Uani 1 1 d . . . . .
C26 C 0.4174(4) 0.1185(6) 0.7787(5) 0.0703(18) Uani 1 1 d . . . . .
H26 H 0.4895 0.1328 0.7872 0.084 Uiso 1 1 calc R . . . .
F5 F 0.4772(3) 0.1383(3) 1.1435(6) 0.120(2) Uani 1 1 d . . . . .
F6 F 0.5180(4) 0.0115(4) 1.0602(5) 0.1156(19) Uani 1 1 d . . . . .
F4 F 0.5564(4) 0.0471(6) 1.2145(5) 0.159(3) Uani 1 1 d . . . . .
F45 F 0.6032(5) 0.8517(6) 0.5930(6) 0.142(2) Uani 1 1 d . . . . .
C89 C 0.2776(3) 0.7732(6) 0.4736(5) 0.121(4) Uani 1 1 d . . . . .
H89 H 0.2021 0.7551 0.4444 0.145 Uiso 1 1 calc R . . . .
C90 C 0.3322(4) 0.6966(4) 0.4556(5) 0.124(4) Uani 1 1 d G . . . .
H90 H 0.2940 0.6263 0.4140 0.149 Uiso 1 1 calc R . . . .
C91 C 0.4427(4) 0.7231(4) 0.4984(4) 0.079(2) Uani 1 1 d G . . . .
H91 H 0.4800 0.6707 0.4861 0.095 Uiso 1 1 calc R . . . .
C86 C 0.4985(3) 0.8260(4) 0.5593(4) 0.0745(19) Uani 1 1 d G . . . .
C87 C 0.4439(4) 0.9025(4) 0.5774(4) 0.090(2) Uani 1 1 d G . . . .
H87 H 0.4820 0.9729 0.6190 0.108 Uiso 1 1 calc R . . . .
C88 C 0.3334(4) 0.8761(5) 0.5345(5) 0.100(3) Uani 1 1 d G . . . .
H88 H 0.2961 0.9284 0.5469 0.120 Uiso 1 1 calc R . . . .
C98A C 0.3145(9) 0.4866(9) 0.5392(7) 0.077(4) Uani 0.47 1 d . . P A 1
H98A H 0.2944 0.5065 0.4811 0.093 Uiso 0.47 1 calc R . P A 1
C93A C 0.2700(9) 0.3871(8) 0.5274(6) 0.051(4) Uani 0.47 1 d G . P A 1
C94A C 0.2993(9) 0.3579(7) 0.6123(8) 0.074(4) Uani 0.47 1 d G . P A 1
H94A H 0.2689 0.2900 0.6042 0.088 Uiso 0.47 1 calc R . P A 1
C95A C 0.3732(10) 0.4282(8) 0.7090(6) 0.076(5) Uani 0.47 1 d G . P A 1
H95A H 0.3932 0.4082 0.7671 0.091 Uiso 0.47 1 calc R . P A 1
C96A C 0.4176(10) 0.5276(8) 0.7208(7) 0.086(7) Uani 0.47 1 d G . P A 1
H96A H 0.4681 0.5757 0.7869 0.104 Uiso 0.47 1 calc R . P A 1
C97A C 0.3883(9) 0.5568(7) 0.6359(9) 0.075(4) Uani 0.47 1 d G . P A 1
H97A H 0.4187 0.6248 0.6439 0.090 Uiso 0.47 1 calc R . P A 1
C97 C 0.7095(6) 0.0814(8) 0.4589(9) 0.176(9) Uani 1 1 d . . . . .
H97 H 0.7232 0.0225 0.4159 0.212 Uiso 1 1 calc R . . . .
C98 C 0.6846(6) 0.0767(9) 0.5410(12) 0.188(9) Uani 1 1 d G . . . .
H98 H 0.6813 0.0147 0.5541 0.226 Uiso 1 1 calc R . . . .
C99 C 0.6647(6) 0.1628(13) 0.6039(7) 0.167(7) Uani 1 1 d G . . . .
H99 H 0.6476 0.1596 0.6600 0.200 Uiso 1 1 calc R . . . .
C100 C 0.6696(6) 0.2535(9) 0.5847(8) 0.159(7) Uani 1 1 d G . . . .
H100 H 0.6559 0.3124 0.6278 0.191 Uiso 1 1 calc R . . . .
C101 C 0.6945(6) 0.2582(7) 0.5026(10) 0.185(8) Uani 1 1 d G . . . .
H101 H 0.6978 0.3202 0.4895 0.222 Uiso 1 1 calc R . . . .
C96 C 0.7145(6) 0.1721(12) 0.4397(6) 0.198(9) Uani 1 1 d G . . . .
H96 H 0.7315 0.1753 0.3836 0.237 Uiso 1 1 calc R . . . .
C92 C 0.2995(8) 0.4051(9) 0.5343(5) 0.064(5) Uani 0.53 1 d . . P B 2
C93 C 0.2439(6) 0.3693(7) 0.5844(6) 0.067(4) Uani 0.53 1 d G . P B 2
H93 H 0.1774 0.3193 0.5446 0.081 Uiso 0.53 1 calc R . P B 2
C94 C 0.2854(6) 0.4068(7) 0.6925(6) 0.058(2) Uani 0.53 1 d G . P B 2
H94 H 0.2473 0.3824 0.7267 0.070 Uiso 0.53 1 calc R . P B 2
C1H C 0.3826(6) 0.4799(8) 0.7506(4) 0.071(4) Uani 0.53 1 d G . P B 2
H1H H 0.4110 0.5055 0.8245 0.086 Uiso 0.53 1 calc R . P B 2
C1A C 0.4383(7) 0.5157(9) 0.7006(7) 0.080(6) Uani 0.53 1 d G . P B 2
H1A H 0.5047 0.5657 0.7403 0.097 Uiso 0.53 1 calc R . P B 2
C1B C 0.3968(8) 0.4782(10) 0.5925(8) 0.101(6) Uani 0.53 1 d G . P B 2
H1B H 0.4348 0.5027 0.5583 0.121 Uiso 0.53 1 calc R . P B 2
F46 F 0.2026(10) 0.3177(9) 0.4329(8) 0.090(4) Uani 0.47 1 d . . P A 1
F46A F 0.2565(10) 0.3689(15) 0.4325(8) 0.138(7) Uani 0.53 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P4 2.3073(9) . ?
Mn1 P2 2.2869(9) . ?
Mn1 P3 2.2894(9) . ?
Mn1 P1 2.2661(9) . ?
Mn1 C1 1.751(4) . ?
P4 C46 1.836(3) . ?
P4 C54 1.832(3) . ?
P4 C29 1.847(3) . ?
P2 C17 1.842(4) . ?
P2 C3 1.853(4) . ?
P2 C23 1.816(4) . ?
P3 C30 1.831(4) . ?
P3 C38 1.822(3) . ?
P3 C29 1.845(3) . ?
P1 C11 1.813(4) . ?
P1 C2 1.839(4) . ?
P1 C5 1.824(4) . ?
C1 O1 1.155(5) . ?
C43 C42 1.407(5) . ?
C43 C38 1.394(6) . ?
C17 C18 1.388(6) . ?
C17 C22 1.388(5) . ?
F17 C53 1.324(6) . ?
C42 C41 1.382(7) . ?
C42 C45 1.488(7) . ?
C37 C34 1.517(6) . ?
C37 F5 1.268(6) . ?
C37 F6 1.318(7) . ?
C37 F4 1.273(7) . ?
C4 N1 1.470(5) . ?
C16 C11 1.392(6) . ?
C16 C15 1.398(7) . ?
C46 C47 1.389(5) . ?
C46 C51 1.393(5) . ?
C30 C31 1.400(5) . ?
C30 C35 1.391(5) . ?
C47 C48 1.392(6) . ?
F16 C53 1.329(6) . ?
C48 C49 1.391(6) . ?
C48 C52 1.513(6) . ?
C11 C12 1.383(6) . ?
C3 N1 1.454(5) . ?
C54 C55 1.406(5) . ?
C54 C59 1.389(5) . ?
C40 C39 1.386(6) . ?
C40 C44 1.512(7) . ?
C40 C41 1.376(8) . ?
C31 C32 1.383(6) . ?
C38 C39 1.389(5) . ?
C23 C28 1.398(6) . ?
C23 C24 1.399(6) . ?
C56 C55 1.389(5) . ?
C56 C61 1.507(7) . ?
C56 C57 1.390(7) . ?
F12 C45 1.334(7) . ?
C58 C57 1.381(7) . ?
C58 C59 1.382(5) . ?
C58 C60 1.484(7) . ?
F9 C44 1.324(6) . ?
C49 C50 1.382(6) . ?
C35 C34 1.393(6) . ?
F7 C44 1.321(6) . ?
C33 C32 1.398(7) . ?
C33 C34 1.369(6) . ?
F10 C45 1.284(6) . ?
C6 C5 1.396(6) . ?
C6 C7 1.401(6) . ?
C28 C27 1.385(6) . ?
C51 C50 1.394(5) . ?
C19 C20 1.394(8) . ?
C19 C18 1.389(6) . ?
C2 N1 1.457(5) . ?
C20 C21 1.365(8) . ?
C10 C9 1.399(6) . ?
C10 C5 1.386(6) . ?
C21 C22 1.403(6) . ?
C27 C26 1.376(9) . ?
C53 C50 1.507(6) . ?
C53 F18 1.293(6) . ?
C9 C8 1.379(9) . ?
C61 F24 1.299(6) . ?
C61 F23 1.306(8) . ?
C61 F22 1.319(8) . ?
C25 C24 1.376(7) . ?
C25 C26 1.382(10) . ?
C8 C7 1.385(9) . ?
C32 C36 1.500(6) . ?
C12 C13 1.425(10) . ?
C36 F2 1.317(8) . ?
C36 F1 1.320(7) . ?
C36 F3 1.282(7) . ?
C44 F8 1.338(8) . ?
C60 F19 1.345(9) . ?
C60 F20 1.313(7) . ?
C60 F21 1.316(6) . ?
C45 F11 1.333(6) . ?
C13 C14 1.373(13) . ?
C15 C14 1.323(12) . ?
C52 F15 1.292(6) . ?
C52 F13 1.294(8) . ?
C52 F14 1.280(8) . ?
F35 C75 1.356(5) . ?
F36 C76 1.349(5) . ?
F31 C70 1.332(5) . ?
F39 C79 1.358(5) . ?
F25 C63 1.349(5) . ?
F44 C85 1.362(6) . ?
F34 C73 1.356(5) . ?
F26 C64 1.342(5) . ?
F30 C69 1.364(4) . ?
F37 C77 1.349(4) . ?
F29 C67 1.340(5) . ?
F33 C72 1.348(5) . ?
F40 C81 1.353(5) . ?
F38 C78 1.345(5) . ?
F32 C71 1.345(4) . ?
F28 C66 1.342(5) . ?
F27 C65 1.347(5) . ?
C68 C73 1.398(5) . ?
C68 C69 1.372(6) . ?
C68 B1 1.657(6) . ?
C70 C69 1.383(5) . ?
C70 C71 1.388(6) . ?
C73 C72 1.375(6) . ?
F43 C84 1.356(6) . ?
C63 C64 1.379(6) . ?
C63 C62 1.389(6) . ?
C75 C74 1.385(6) . ?
C75 C76 1.391(5) . ?
C74 B1 1.652(5) . ?
C74 C79 1.398(5) . ?
C77 C76 1.365(6) . ?
C77 C78 1.371(7) . ?
C64 C65 1.383(7) . ?
F42 C83 1.342(6) . ?
B1 C80 1.663(6) . ?
B1 C62 1.664(6) . ?
C71 C72 1.360(6) . ?
C83 C82 1.368(9) . ?
C83 C84 1.376(9) . ?
C66 C65 1.371(7) . ?
C66 C67 1.392(6) . ?
C80 C85 1.398(6) . ?
C80 C81 1.379(6) . ?
F41 C82 1.345(6) . ?
C85 C84 1.381(7) . ?
C82 C81 1.392(7) . ?
C62 C67 1.393(5) . ?
C78 C79 1.377(6) . ?
F45 C86 1.322(7) . ?
C89 C90 1.3900 . ?
C89 C88 1.3900 . ?
C90 C91 1.3900 . ?
C91 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C98A C93A 1.3900 . ?
C98A C97A 1.3900 . ?
C93A C94A 1.3900 . ?
C93A F46 1.343(12) . ?
C94A C95A 1.3900 . ?
C95A C96A 1.3900 . ?
C96A C97A 1.3900 . ?
C97 C98 1.3900 . ?
C97 C96 1.3900 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C101 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 C1B 1.3900 . ?
C92 F46A 1.309(12) . ?
C93 C94 1.3900 . ?
C94 C1H 1.3900 . ?
C1H C1A 1.3900 . ?
C1A C1B 1.3900 . ?

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
P2 Mn1 P4 171.80(4) . . ?
P2 Mn1 P3 101.41(3) . . ?
P3 Mn1 P4 70.39(3) . . ?
P1 Mn1 P4 99.54(3) . . ?
P1 Mn1 P2 88.65(3) . . ?
P1 Mn1 P3 168.95(4) . . ?
C1 Mn1 P4 89.88(11) . . ?
C1 Mn1 P2 90.15(11) . . ?
C1 Mn1 P3 91.63(12) . . ?
C1 Mn1 P1 92.93(12) . . ?
C46 P4 Mn1 118.60(11) . . ?
C46 P4 C29 105.89(16) . . ?
C54 P4 Mn1 126.77(11) . . ?
C54 P4 C46 103.67(15) . . ?
C54 P4 C29 105.56(16) . . ?
C29 P4 Mn1 93.04(11) . . ?
C17 P2 Mn1 120.19(12) . . ?
C17 P2 C3 97.11(17) . . ?
C3 P2 Mn1 114.54(12) . . ?
C23 P2 Mn1 113.01(12) . . ?
C23 P2 C17 104.81(18) . . ?
C23 P2 C3 105.11(18) . . ?
C30 P3 Mn1 120.81(13) . . ?
C30 P3 C29 101.27(16) . . ?
C38 P3 Mn1 127.85(12) . . ?
C38 P3 C30 100.62(17) . . ?
C38 P3 C29 108.73(17) . . ?
C29 P3 Mn1 93.69(11) . . ?
C11 P1 Mn1 108.22(13) . . ?
C11 P1 C2 105.10(19) . . ?
C11 P1 C5 104.53(19) . . ?
C2 P1 Mn1 116.47(13) . . ?
C5 P1 Mn1 120.28(13) . . ?
C5 P1 C2 100.71(17) . . ?
O1 C1 Mn1 179.0(4) . . ?
C38 C43 C42 118.9(4) . . ?
C18 C17 P2 118.3(3) . . ?
C18 C17 C22 119.6(4) . . ?
C22 C17 P2 122.0(3) . . ?
C43 C42 C45 119.7(4) . . ?
C41 C42 C43 121.0(4) . . ?
C41 C42 C45 119.2(4) . . ?
F5 C37 C34 112.7(4) . . ?
F5 C37 F6 106.6(5) . . ?
F5 C37 F4 110.1(6) . . ?
F6 C37 C34 110.5(4) . . ?
F4 C37 C34 113.1(4) . . ?
F4 C37 F6 103.4(6) . . ?
C11 C16 C15 120.8(5) . . ?
C47 C46 P4 117.6(3) . . ?
C47 C46 C51 119.4(3) . . ?
C51 C46 P4 123.0(3) . . ?
C31 C30 P3 120.7(3) . . ?
C35 C30 P3 120.9(3) . . ?
C35 C30 C31 118.3(3) . . ?
C46 C47 C48 120.1(4) . . ?
C47 C48 C52 119.3(4) . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 C52 119.9(4) . . ?
C16 C11 P1 116.7(3) . . ?
C12 C11 P1 124.0(4) . . ?
C12 C11 C16 119.3(4) . . ?
N1 C3 P2 115.0(3) . . ?
C55 C54 P4 117.2(3) . . ?
C59 C54 P4 123.4(3) . . ?
C59 C54 C55 119.3(3) . . ?
C39 C40 C44 117.5(5) . . ?
C41 C40 C39 121.1(4) . . ?
C41 C40 C44 121.3(4) . . ?
C32 C31 C30 120.8(4) . . ?
C43 C38 P3 122.2(3) . . ?
C39 C38 P3 117.9(3) . . ?
C39 C38 C43 119.9(3) . . ?
C28 C23 P2 122.5(3) . . ?
C28 C23 C24 118.4(4) . . ?
C24 C23 P2 119.0(3) . . ?
C55 C56 C61 118.1(4) . . ?
C55 C56 C57 121.9(4) . . ?
C57 C56 C61 119.8(4) . . ?
C57 C58 C59 121.5(4) . . ?
C57 C58 C60 119.0(4) . . ?
C59 C58 C60 119.5(5) . . ?
P3 C29 P4 91.71(16) . . ?
C50 C49 C48 118.7(4) . . ?
C30 C35 C34 120.2(4) . . ?
C34 C33 C32 118.7(4) . . ?
C5 C6 C7 120.0(5) . . ?
C27 C28 C23 120.2(5) . . ?
C46 C51 C50 119.8(3) . . ?
C18 C19 C20 119.5(5) . . ?
N1 C2 P1 112.6(3) . . ?
C21 C20 C19 119.8(4) . . ?
C5 C10 C9 121.0(5) . . ?
C56 C55 C54 118.9(4) . . ?
C3 N1 C4 109.7(3) . . ?
C3 N1 C2 113.2(3) . . ?
C2 N1 C4 110.5(3) . . ?
C20 C21 C22 121.2(4) . . ?
C26 C27 C28 120.4(5) . . ?
F17 C53 F16 106.0(4) . . ?
F17 C53 C50 112.5(4) . . ?
F16 C53 C50 111.2(4) . . ?
F18 C53 F17 108.3(5) . . ?
F18 C53 F16 106.1(4) . . ?
F18 C53 C50 112.4(4) . . ?
C49 C50 C51 121.1(4) . . ?
C49 C50 C53 118.7(4) . . ?
C51 C50 C53 120.2(4) . . ?
C40 C39 C38 120.0(4) . . ?
C17 C18 C19 120.8(4) . . ?
C8 C9 C10 119.5(5) . . ?
F24 C61 C56 113.1(5) . . ?
F24 C61 F23 107.3(5) . . ?
F24 C61 F22 104.7(6) . . ?
F23 C61 C56 112.6(5) . . ?
F23 C61 F22 107.0(6) . . ?
F22 C61 C56 111.6(5) . . ?
C6 C5 P1 121.4(3) . . ?
C10 C5 P1 119.5(3) . . ?
C10 C5 C6 119.1(4) . . ?
C24 C25 C26 120.1(5) . . ?
C58 C57 C56 118.1(4) . . ?
C9 C8 C7 120.4(4) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 C36 119.3(4) . . ?
C33 C32 C36 120.3(4) . . ?
C11 C12 C13 118.0(6) . . ?
C8 C7 C6 120.0(5) . . ?
F2 C36 C32 111.4(5) . . ?
F2 C36 F1 104.1(5) . . ?
F1 C36 C32 111.5(4) . . ?
F3 C36 C32 113.5(5) . . ?
F3 C36 F2 107.8(6) . . ?
F3 C36 F1 108.1(6) . . ?
F9 C44 C40 111.6(5) . . ?
F9 C44 F8 108.2(5) . . ?
F7 C44 C40 111.5(4) . . ?
F7 C44 F9 106.3(4) . . ?
F7 C44 F8 106.5(6) . . ?
F8 C44 C40 112.5(4) . . ?
C35 C34 C37 118.5(4) . . ?
C33 C34 C37 119.9(4) . . ?
C33 C34 C35 121.6(4) . . ?
C17 C22 C21 119.2(5) . . ?
C58 C59 C54 120.2(4) . . ?
C40 C41 C42 119.1(4) . . ?
F19 C60 C58 112.6(5) . . ?
F20 C60 C58 112.5(5) . . ?
F20 C60 F19 103.2(6) . . ?
F20 C60 F21 110.4(5) . . ?
F21 C60 C58 114.2(5) . . ?
F21 C60 F19 103.0(6) . . ?
F12 C45 C42 112.0(4) . . ?
F10 C45 C42 112.9(4) . . ?
F10 C45 F12 108.7(6) . . ?
F10 C45 F11 107.6(5) . . ?
F11 C45 C42 112.4(5) . . ?
F11 C45 F12 102.7(5) . . ?
C25 C24 C23 120.8(5) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C15 C16 120.2(7) . . ?
F15 C52 C48 112.6(4) . . ?
F15 C52 F13 107.8(6) . . ?
F13 C52 C48 112.6(4) . . ?
F14 C52 C48 112.1(5) . . ?
F14 C52 F15 105.8(5) . . ?
F14 C52 F13 105.6(7) . . ?
C73 C68 B1 118.6(3) . . ?
C69 C68 C73 112.9(3) . . ?
C69 C68 B1 128.3(3) . . ?
F31 C70 C69 121.4(4) . . ?
F31 C70 C71 120.2(3) . . ?
C69 C70 C71 118.4(4) . . ?
F34 C73 C68 118.9(3) . . ?
F34 C73 C72 116.8(3) . . ?
C72 C73 C68 124.3(4) . . ?
F25 C63 C64 116.1(4) . . ?
F25 C63 C62 119.1(3) . . ?
C64 C63 C62 124.8(4) . . ?
F35 C75 C74 121.1(3) . . ?
F35 C75 C76 115.0(3) . . ?
C74 C75 C76 123.9(4) . . ?
C75 C74 B1 128.1(3) . . ?
C75 C74 C79 112.9(3) . . ?
C79 C74 B1 118.7(3) . . ?
F37 C77 C76 120.2(4) . . ?
F37 C77 C78 120.8(4) . . ?
C76 C77 C78 119.0(3) . . ?
F30 C69 C68 121.4(3) . . ?
F30 C69 C70 113.3(3) . . ?
C68 C69 C70 125.3(4) . . ?
F26 C64 C63 120.9(4) . . ?
F26 C64 C65 120.0(4) . . ?
C63 C64 C65 119.0(4) . . ?
F36 C76 C75 120.1(4) . . ?
F36 C76 C77 119.9(3) . . ?
C77 C76 C75 120.0(4) . . ?
C68 B1 C80 113.5(3) . . ?
C68 B1 C62 101.7(3) . . ?
C74 B1 C68 113.3(3) . . ?
C74 B1 C80 102.3(3) . . ?
C74 B1 C62 112.5(3) . . ?
C80 B1 C62 113.9(3) . . ?
F32 C71 C70 119.6(4) . . ?
F32 C71 C72 121.1(4) . . ?
C72 C71 C70 119.2(4) . . ?
F42 C83 C82 121.0(6) . . ?
F42 C83 C84 120.3(6) . . ?
C82 C83 C84 118.7(4) . . ?
F28 C66 C65 119.5(4) . . ?
F28 C66 C67 120.4(4) . . ?
C65 C66 C67 120.1(4) . . ?
C85 C80 B1 127.0(4) . . ?
C81 C80 B1 119.4(4) . . ?
C81 C80 C85 112.9(4) . . ?
F44 C85 C80 121.1(4) . . ?
F44 C85 C84 115.0(4) . . ?
C84 C85 C80 123.9(5) . . ?
C83 C82 C81 119.2(5) . . ?
F41 C82 C83 120.6(5) . . ?
F41 C82 C81 120.1(5) . . ?
C63 C62 B1 119.2(3) . . ?
C63 C62 C67 113.8(4) . . ?
C67 C62 B1 126.8(4) . . ?
F33 C72 C73 119.8(4) . . ?
F33 C72 C71 120.4(4) . . ?
C71 C72 C73 119.8(4) . . ?
F38 C78 C77 120.0(4) . . ?
F38 C78 C79 120.7(4) . . ?
C77 C78 C79 119.4(4) . . ?
F39 C79 C74 118.8(3) . . ?
F39 C79 C78 116.4(4) . . ?
C78 C79 C74 124.8(4) . . ?
F27 C65 C64 119.5(4) . . ?
F27 C65 C66 121.5(4) . . ?
C66 C65 C64 119.1(4) . . ?
F29 C67 C66 114.7(4) . . ?
F29 C67 C62 121.9(4) . . ?
C66 C67 C62 123.3(4) . . ?
F40 C81 C80 119.2(4) . . ?
F40 C81 C82 115.7(4) . . ?
C80 C81 C82 125.1(5) . . ?
C15 C14 C13 121.0(6) . . ?
F43 C84 C83 120.0(5) . . ?
F43 C84 C85 119.8(5) . . ?
C83 C84 C85 120.2(5) . . ?
C27 C26 C25 120.1(5) . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C91 120.0 . . ?
C86 C91 C90 120.0 . . ?
F45 C86 C91 119.6(5) . . ?
F45 C86 C87 120.2(5) . . ?
C87 C86 C91 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C93A C98A C97A 120.0 . . ?
C98A C93A C94A 120.0 . . ?
F46 C93A C98A 119.9(10) . . ?
F46 C93A C94A 120.0(10) . . ?
C95A C94A C93A 120.0 . . ?
C94A C95A C96A 120.0 . . ?
C97A C96A C95A 120.0 . . ?
C96A C97A C98A 120.0 . . ?
C98 C97 C96 120.0 . . ?
C99 C98 C97 120.0 . . ?
C98 C99 C100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C96 C101 C100 120.0 . . ?
C101 C96 C97 120.0 . . ?
C93 C92 C1B 120.0 . . ?
F46A C92 C93 117.8(11) . . ?
F46A C92 C1B 122.2(11) . . ?
C92 C93 C94 120.0 . . ?
C1H C94 C93 120.0 . . ?
C1A C1H C94 120.0 . . ?
C1B C1A C1H 120.0 . . ?
C1A C1B C92 120.0 . . ?


# start Validation Reply Form
_vrf_PLAT213_eh022_0m            
;
PROBLEM: Atom F13             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Due to CF3 disorder, modeling has negligible benefit.
;
_vrf_PLAT230_eh022_0m            
;
PROBLEM: Hirshfeld Test Diff for    C13    --  C14     ..       10.2 su    
RESPONSE: Possible disorder from agostic phenyl.
;
_vrf_PLAT250_eh022_0m            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.0 Note  
RESPONSE: Likely due to phenyl librational motion in cation being oriented in the same direction. 
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 1008338'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_eh049_0m
_audit_creation_date             2013-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        '[(Ph,Me-PNP)Mn(CO)2(bppm)][B(C6F5)4]'
_chemical_formula_moiety         'C62 H41 F24 Mn N O2 P4, C24 B F20, C6 H5 Br'
_chemical_formula_sum            'C92 H46 B Br F44 Mn N O2 P4'
_chemical_formula_weight         2302.84
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.4905(12)
_cell_length_b                   14.9413(13)
_cell_length_c                   30.717(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.769(3)
_cell_angle_gamma                90
_cell_volume                     8955.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.930
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0593 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.9506.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4568
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            103716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.833
_diffrn_reflns_theta_min         1.530
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12280
_reflns_number_total             21214
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1438
_refine_ls_number_reflns         21214
_refine_ls_number_restraints     251
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.039
_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)+(0.0604P)²+10.4826P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          
;
 ?
;
_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. Restrained distances
 Br1A-C87A \\sim Br1A-C91A
 with sigma of 0.02
 Br1-C86 \\sim C86A-Br1A
 with sigma of 0.02
 F21-C52 \\sim F19A-C52 \\sim F19-C52 \\sim F20A-C52 \\sim F20-C52 \\sim
F21A-C52
 with sigma of 0.02
 F10-C45 \\sim F10A-C45 \\sim F11-C45 \\sim F11A-C45 \\sim F12-C45 \\sim
F12A-C45
 with sigma of 0.02
 F13A-C60 \\sim F14A-C60 \\sim F15A-C60
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C91 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
F21A \\sim F21 \\sim F19A \\sim F19 \\sim F20A \\sim F20: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C86A) = Uanis(C87A) = Uanis(C88A) = Uanis(C89A) = Uanis(C90A) =
Uanis(C91A)
4. Rigid body (RIGU) restrains
 C52, F19, F19A, F20, F20A, F21, F21A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F22, F22A, F23, F23A, F24, F24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C45, F10, F10A, F11, F11A, F12, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, F13, F13A, F14, F14A, F15, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Br1A)=Sof(C89A)=Sof(H89A)=Sof(C90A)=Sof(H90A)=Sof(C91A)=Sof(H91A)=
 Sof(C86A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=1-FVAR(1)
 Sof(Br1)=Sof(C87)=Sof(H87)=Sof(C86)=Sof(C91)=Sof(H91)=Sof(C90)=Sof(H90)=
 Sof(C89)=Sof(H89)=Sof(C88)=Sof(H88)=FVAR(1)
 Sof(F23A)=Sof(F24A)=Sof(F22A)=1-FVAR(2)
 Sof(F22)=Sof(F24)=Sof(F23)=FVAR(2)
 Sof(F19A)=Sof(F21A)=Sof(F20A)=1-FVAR(3)
 Sof(F20)=Sof(F19)=Sof(F21)=FVAR(3)
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(4)
 Sof(F12)=Sof(F10)=Sof(F11)=FVAR(4)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=1-FVAR(5)
 Sof(F15)=Sof(F13)=Sof(F14)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B), C29(H29A,H29B)
6.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C49(H49), C59(H59), C51(H51), C43(H43), C10(H10), C47(H47),
 C55(H55), C23(H23), C13(H13), C33(H33), C22(H22), C57(H57), C41(H41), C31(H31),
  C35(H35), C4(H4), C19(H19), C25(H25), C20(H20), C16(H16), C5(H5), C14(H14),
 C18(H18), C6(H6), C24(H24), C11(H11), C17(H17), C8(H8), C12(H12), C7(H7),
 C142(H142), C87(H87), C91(H91), C90(H90), C89(H89), C88(H88), C89A(H89A),
 C90A(H90A), C91A(H91A), C87A(H87A), C88A(H88A)
6.c Fitted hexagon refined as free rotating group:
 C87(C86,C91,C90,C89,C88), C89A(C90A,C91A,C86A,C87A,C88A)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_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 0.23987(2) 0.89724(3) 0.51836(2) 0.01968(12) Uani 1 1 d . . . . .
P2 P 0.27377(4) 1.04622(5) 0.52461(3) 0.02229(19) Uani 1 1 d . . . . .
P4 P 0.21880(4) 0.74730(5) 0.52891(3) 0.01924(18) Uani 1 1 d . . . . .
P3 P 0.27458(4) 0.86246(5) 0.59609(3) 0.02005(18) Uani 1 1 d . . . . .
P1 P 0.20362(4) 0.89585(6) 0.43880(3) 0.0253(2) Uani 1 1 d . . . . .
F3 F 0.57413(11) 0.81983(17) 0.66229(9) 0.0539(7) Uani 1 1 d . . . . .
C46 C 0.23877(16) 0.6559(2) 0.49553(11) 0.0204(7) Uani 1 1 d . . . . .
C39 C 0.20092(18) 0.7934(2) 0.65262(11) 0.0276(8) Uani 1 1 d . . . . .
H39 H 0.2318 0.7444 0.6578 0.033 Uiso 1 1 calc R . . . .
F1 F 0.53506(11) 0.91393(19) 0.60812(8) 0.0562(7) Uani 1 1 d . . . . .
F4 F 0.38613(14) 0.88443(19) 0.78408(8) 0.0590(7) Uani 1 1 d . . . . .
F7 F 0.16974(17) 0.64122(18) 0.69024(11) 0.0774(9) Uani 1 1 d . . . . .
F12 F 0.0970(7) 1.0931(7) 0.6380(7) 0.071(4) Uani 0.51(2) 1 d . . P A 1
F18 F 0.08245(19) 0.42888(18) 0.55187(13) 0.0951(11) Uani 1 1 d . . . . .
F2 F 0.58819(12) 0.95987(18) 0.67597(9) 0.0575(7) Uani 1 1 d . . . . .
C30 C 0.35478(16) 0.8868(2) 0.64152(11) 0.0230(7) Uani 1 1 d . . . . .
F17 F 0.04911(16) 0.46705(19) 0.60880(14) 0.0948(12) Uani 1 1 d . . . . .
C38 C 0.20977(16) 0.8653(2) 0.62609(11) 0.0231(7) Uani 1 1 d . . . . .
F5 F 0.3862(2) 1.0203(2) 0.76722(10) 0.0902(11) Uani 1 1 d . . . . .
C49 C 0.27208(18) 0.5253(2) 0.44031(11) 0.0273(8) Uani 1 1 d . . . . .
H49 H 0.2833 0.4810 0.4216 0.033 Uiso 1 1 calc R . . . .
C21 C 0.25334(17) 1.1133(2) 0.56886(12) 0.0255(7) Uani 1 1 d . . . . .
C59 C 0.14523(17) 0.6140(2) 0.55799(12) 0.0275(8) Uani 1 1 d . . . . .
H59 H 0.1831 0.5768 0.5587 0.033 Uiso 1 1 calc R . . . .
C51 C 0.18749(17) 0.6088(2) 0.46336(11) 0.0243(7) Uani 1 1 d . . . . .
H51 H 0.1407 0.6210 0.4600 0.029 Uiso 1 1 calc R . . . .
C43 C 0.16534(17) 0.9382(2) 0.62039(12) 0.0275(8) Uani 1 1 d . . . . .
H43 H 0.1709 0.9883 0.6028 0.033 Uiso 1 1 calc R . . . .
F16 F 0.15380(15) 0.46048(18) 0.61502(12) 0.0825(10) Uani 1 1 d . . . . .
C10 C 0.08151(18) 0.8027(2) 0.43194(13) 0.0342(9) Uani 1 1 d . . . . .
H10 H 0.0934 0.8101 0.4641 0.041 Uiso 1 1 calc R . . . .
C47 C 0.30731(17) 0.6365(2) 0.49970(11) 0.0229(7) Uani 1 1 d . . . . .
H47 H 0.3431 0.6676 0.5215 0.027 Uiso 1 1 calc R . . . .
C27 C 0.1816(2) 1.0073(2) 0.41227(12) 0.0357(9) Uani 1 1 d . . . . .
H27A H 0.1734 1.0021 0.3789 0.043 Uiso 1 1 calc R . . . .
H27B H 0.1386 1.0284 0.4173 0.043 Uiso 1 1 calc R . . . .
C15 C 0.36429(17) 1.0737(2) 0.53273(11) 0.0241(7) Uani 1 1 d . . . . .
F20 F 0.4365(5) 0.5613(7) 0.5190(2) 0.067(3) Uani 0.750(12) 1 d . . P B 1
C54 C 0.14405(16) 0.7026(2) 0.54324(11) 0.0221(7) Uani 1 1 d . . . . .
C55 C 0.08774(16) 0.7557(2) 0.54285(12) 0.0272(8) Uani 1 1 d . . . . .
H55 H 0.0864 0.8167 0.5339 0.033 Uiso 1 1 calc R . . . .
F15 F -0.0198(6) 0.8603(5) 0.5459(7) 0.069(4) Uani 0.55(3) 1 d . . P C 1
F19 F 0.4054(2) 0.4675(3) 0.46532(17) 0.0452(12) Uani 0.750(12) 1 d . . P B 1
C40 C 0.14768(19) 0.7928(2) 0.67144(12) 0.0332(8) Uani 1 1 d . . . . .
C23 C 0.2725(2) 1.1434(3) 0.64969(13) 0.0364(9) Uani 1 1 d . . . . .
H23 H 0.2950 1.1290 0.6808 0.044 Uiso 1 1 calc R . . . .
C50 C 0.20429(17) 0.5442(2) 0.43627(11) 0.0268(8) Uani 1 1 d . . . . .
C13 C 0.0438(2) 0.7834(3) 0.33854(16) 0.0536(13) Uani 1 1 d . . . . .
H13 H 0.0303 0.7777 0.3062 0.064 Uiso 1 1 calc R . . . .
F22 F 0.1709(2) 0.4338(4) 0.37861(19) 0.0740(17) Uani 0.786(8) 1 d . . P D 1
C44 C 0.1356(2) 0.7127(3) 0.69723(16) 0.0483(11) Uani 1 1 d . . . . .
C48 C 0.32301(17) 0.5722(2) 0.47209(11) 0.0245(7) Uani 1 1 d . . . . .
C42 C 0.11292(19) 0.9379(2) 0.64040(14) 0.0343(9) Uani 1 1 d . . . . .
C33 C 0.47933(19) 0.9202(2) 0.70822(12) 0.0307(8) Uani 1 1 d . . . . .
H33 H 0.5218 0.9315 0.7310 0.037 Uiso 1 1 calc R . . . .
F9 F 0.07013(16) 0.6875(2) 0.68326(12) 0.0806(9) Uani 1 1 d . . . . .
C34 C 0.41890(18) 0.9215(2) 0.71913(11) 0.0284(8) Uani 1 1 d . . . . .
C9 C 0.12441(18) 0.8361(2) 0.40887(13) 0.0315(9) Uani 1 1 d . . . . .
C22 C 0.28382(19) 1.0923(2) 0.61476(12) 0.0298(8) Uani 1 1 d . . . . .
H22 H 0.3132 1.0417 0.6225 0.036 Uiso 1 1 calc R . . . .
C58 C 0.09167(19) 0.5799(2) 0.57157(14) 0.0340(9) Uani 1 1 d . . . . .
N1 N 0.23553(17) 1.0730(2) 0.43091(10) 0.0362(8) Uani 1 1 d . . . . .
C57 C 0.03549(19) 0.6321(2) 0.57012(14) 0.0371(9) Uani 1 1 d . . . . .
H57 H -0.0015 0.6083 0.5790 0.044 Uiso 1 1 calc R . . . .
C26 C 0.2302(2) 1.1124(2) 0.47312(12) 0.0355(9) Uani 1 1 d . . . . .
H26A H 0.1811 1.1183 0.4708 0.043 Uiso 1 1 calc R . . . .
H26B H 0.2502 1.1732 0.4765 0.043 Uiso 1 1 calc R . . . .
F8 F 0.1510(2) 0.7256(2) 0.74085(10) 0.0904(11) Uani 1 1 d . . . . .
C32 C 0.47739(17) 0.9023(2) 0.66358(12) 0.0277(8) Uani 1 1 d . . . . .
C60 C -0.0275(2) 0.7759(3) 0.55271(18) 0.0490(11) Uani 1 1 d . . . . .
C41 C 0.1035(2) 0.8651(3) 0.66570(14) 0.0375(9) Uani 1 1 d . . . . .
H41 H 0.0672 0.8647 0.6789 0.045 Uiso 1 1 calc R . . . .
F21 F 0.4193(2) 0.6016(4) 0.4495(2) 0.072(2) Uani 0.750(12) 1 d . . P B 1
C31 C 0.41559(17) 0.8862(2) 0.63037(11) 0.0268(8) Uani 1 1 d . . . . .
H31 H 0.4147 0.8747 0.5998 0.032 Uiso 1 1 calc R . . . .
C56 C 0.03397(18) 0.7201(2) 0.55545(13) 0.0333(9) Uani 1 1 d . . . . .
C36 C 0.54352(19) 0.8992(3) 0.65206(13) 0.0390(9) Uani 1 1 d . . . . .
C35 C 0.35688(18) 0.9051(2) 0.68628(11) 0.0258(7) Uani 1 1 d . . . . .
H35 H 0.3156 0.9063 0.6943 0.031 Uiso 1 1 calc R . . . .
C4 C 0.2627(2) 0.7602(3) 0.40001(13) 0.0375(9) Uani 1 1 d . . . . .
H4 H 0.2349 0.7211 0.4112 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4565(2) 1.0900(3) 0.50049(14) 0.0410(10) Uani 1 1 d . . . . .
H19 H 0.4730 1.0866 0.4748 0.049 Uiso 1 1 calc R . . . .
C25 C 0.2096(2) 1.1863(3) 0.55888(15) 0.0443(10) Uani 1 1 d . . . . .
H25 H 0.1880 1.2024 0.5279 0.053 Uiso 1 1 calc R . . . .
C20 C 0.3900(2) 1.0654(2) 0.49600(12) 0.0341(9) Uani 1 1 d . . . . .
H20 H 0.3616 1.0427 0.4677 0.041 Uiso 1 1 calc R . . . .
F13 F -0.0823(9) 0.7419(14) 0.5266(7) 0.081(4) Uani 0.55(3) 1 d . . P C 1
C29 C 0.28396(16) 0.7430(2) 0.58537(10) 0.0210(7) Uani 1 1 d . . . . .
H29A H 0.2710 0.7035 0.6073 0.025 Uiso 1 1 calc R . . . .
H29B H 0.3301 0.7273 0.5838 0.025 Uiso 1 1 calc R . . . .
F10 F 0.0315(8) 1.0155(8) 0.6645(5) 0.071(3) Uani 0.51(2) 1 d . . P A 1
C16 C 0.40770(18) 1.1046(3) 0.57422(12) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.3911 1.1105 0.5998 0.040 Uiso 1 1 calc R . . . .
C5 C 0.3037(2) 0.7250(3) 0.37582(13) 0.0441(10) Uani 1 1 d . . . . .
H5 H 0.3047 0.6623 0.3710 0.053 Uiso 1 1 calc R . . . .
C53 C 0.1484(2) 0.4939(3) 0.40271(15) 0.0458(10) Uani 1 1 d . . . . .
F24 F 0.1138(3) 0.4436(4) 0.42522(15) 0.092(2) Uani 0.786(8) 1 d . . P D 1
C14 C 0.1048(2) 0.8267(3) 0.36153(13) 0.0429(10) Uani 1 1 d . . . . .
H14 H 0.1332 0.8500 0.3448 0.051 Uiso 1 1 calc R . . . .
C18 C 0.4995(2) 1.1197(3) 0.54179(15) 0.0390(9) Uani 1 1 d . . . . .
H18 H 0.5457 1.1349 0.5449 0.047 Uiso 1 1 calc R . . . .
C52 C 0.39707(19) 0.5547(3) 0.47689(13) 0.0368(9) Uani 1 1 d . . . . .
F11 F 0.0192(7) 1.0147(8) 0.5928(4) 0.072(3) Uani 0.51(2) 1 d . . P A 1
C61 C 0.0940(2) 0.4839(3) 0.58729(19) 0.0505(12) Uani 1 1 d . . . . .
F6 F 0.48113(14) 0.9514(3) 0.79587(9) 0.0929(12) Uani 1 1 d . . . . .
C6 C 0.3429(2) 0.7814(3) 0.35884(14) 0.0498(12) Uani 1 1 d . . . . .
H6 H 0.3706 0.7578 0.3417 0.060 Uiso 1 1 calc R . . . .
C24 C 0.2282(2) 1.2152(3) 0.63850(16) 0.0472(11) Uani 1 1 d . . . . .
H24 H 0.2194 1.2501 0.6619 0.057 Uiso 1 1 calc R . . . .
C11 C 0.02081(19) 0.7581(3) 0.40884(16) 0.0450(11) Uani 1 1 d . . . . .
H11 H -0.0078 0.7344 0.4253 0.054 Uiso 1 1 calc R . . . .
F14 F -0.0376(8) 0.7782(10) 0.5961(4) 0.073(3) Uani 0.55(3) 1 d . . P C 1
C17 C 0.4748(2) 1.1269(3) 0.57847(14) 0.0413(10) Uani 1 1 d . . . . .
H17 H 0.5041 1.1474 0.6070 0.050 Uiso 1 1 calc R . . . .
C3 C 0.26128(18) 0.8520(3) 0.40833(11) 0.0303(8) Uani 1 1 d . . . . .
C45 C 0.0646(2) 1.0161(3) 0.63230(15) 0.0452(10) Uani 1 1 d . . . . .
C8 C 0.3021(2) 0.9069(3) 0.39151(14) 0.0463(11) Uani 1 1 d . . . . .
H8 H 0.3029 0.9696 0.3970 0.056 Uiso 1 1 calc R . . . .
F23 F 0.1042(3) 0.5435(3) 0.37512(19) 0.090(2) Uani 0.786(8) 1 d . . P D 1
C28 C 0.2357(3) 1.1439(3) 0.39760(14) 0.0624(15) Uani 1 1 d . . . . .
H28A H 0.2367 1.1166 0.3688 0.094 Uiso 1 1 calc GR . . . .
H28B H 0.2762 1.1818 0.4097 0.094 Uiso 1 1 calc GR . . . .
H28C H 0.1942 1.1804 0.3922 0.094 Uiso 1 1 calc GR . . . .
C12 C 0.0031(2) 0.7489(3) 0.36255(17) 0.0511(12) Uani 1 1 d . . . . .
H12 H -0.0380 0.7184 0.3467 0.061 Uiso 1 1 calc R . . . .
C7 C 0.3423(3) 0.8707(4) 0.36648(16) 0.0621(14) Uani 1 1 d . . . . .
H7 H 0.3696 0.9092 0.3546 0.075 Uiso 1 1 calc R . . . .
C142 C 0.1970(2) 1.2358(3) 0.59338(18) 0.0585(13) Uani 1 1 d . . . . .
H142 H 0.1663 1.2851 0.5858 0.070 Uiso 1 1 calc R . . . .
C37 C 0.4190(2) 0.9444(3) 0.76658(13) 0.0434(10) Uani 1 1 d . . . . .
F35 F 0.40105(10) 0.56426(15) 0.32229(7) 0.0401(5) Uani 1 1 d . . . . .
F25 F 0.50726(10) 0.65401(14) 0.39841(7) 0.0360(5) Uani 1 1 d . . . . .
F39 F 0.59705(10) 0.38521(13) 0.38796(7) 0.0376(5) Uani 1 1 d . . . . .
F27 F 0.71035(12) 0.66966(14) 0.52077(7) 0.0471(6) Uani 1 1 d . . . . .
F40 F 0.45817(12) 0.51731(16) 0.24989(7) 0.0470(6) Uani 1 1 d . . . . .
F28 F 0.77613(10) 0.57354(15) 0.47161(7) 0.0439(6) Uani 1 1 d . . . . .
F44 F 0.57393(12) 0.75331(14) 0.34588(8) 0.0482(6) Uani 1 1 d . . . . .
F38 F 0.52231(12) 0.27447(14) 0.41990(8) 0.0492(6) Uani 1 1 d . . . . .
F26 F 0.57404(13) 0.70374(15) 0.48432(7) 0.0492(6) Uani 1 1 d . . . . .
F30 F 0.54709(13) 0.35743(16) 0.29414(8) 0.0536(6) Uani 1 1 d . . . . .
F29 F 0.71009(10) 0.51255(15) 0.38960(7) 0.0408(5) Uani 1 1 d . . . . .
F37 F 0.38473(13) 0.30528(17) 0.40306(8) 0.0546(7) Uani 1 1 d . . . . .
F34 F 0.66535(12) 0.63486(18) 0.31424(8) 0.0519(6) Uani 1 1 d . . . . .
F36 F 0.32727(11) 0.45212(17) 0.35413(8) 0.0495(6) Uani 1 1 d . . . . .
F43 F 0.51201(18) 0.86995(18) 0.28272(11) 0.0837(10) Uani 1 1 d . . . . .
C75 C 0.43424(18) 0.4919(2) 0.34482(12) 0.0302(8) Uani 1 1 d . . . . .
F41 F 0.40004(15) 0.6356(2) 0.18544(9) 0.0839(10) Uani 1 1 d . . . . .
C66 C 0.70869(18) 0.5937(2) 0.45329(12) 0.0319(8) Uani 1 1 d . . . . .
C79 C 0.52883(17) 0.4038(2) 0.37743(12) 0.0285(8) Uani 1 1 d . . . . .
C76 C 0.39461(19) 0.4345(3) 0.36139(12) 0.0342(9) Uani 1 1 d . . . . .
C62 C 0.60483(17) 0.5843(2) 0.38793(11) 0.0263(8) Uani 1 1 d . . . . .
C85 C 0.5293(2) 0.7189(3) 0.30741(13) 0.0386(9) Uani 1 1 d . . . . .
C63 C 0.57452(18) 0.6324(2) 0.41550(12) 0.0284(8) Uani 1 1 d . . . . .
F31 F 0.62369(17) 0.2996(2) 0.24500(11) 0.0940(12) Uani 1 1 d . . . . .
C74 C 0.50349(17) 0.4792(2) 0.35136(11) 0.0268(8) Uani 1 1 d . . . . .
C65 C 0.6763(2) 0.6419(2) 0.47802(12) 0.0324(9) Uani 1 1 d . . . . .
F33 F 0.73800(14) 0.5772(3) 0.26141(10) 0.0940(12) Uani 1 1 d . . . . .
F32 F 0.71880(16) 0.4085(3) 0.22652(11) 0.1198(16) Uani 1 1 d . . . . .
C78 C 0.4916(2) 0.3454(2) 0.39469(12) 0.0361(9) Uani 1 1 d . . . . .
C68 C 0.60339(19) 0.4998(3) 0.30822(12) 0.0352(9) Uani 1 1 d . . . . .
C64 C 0.6075(2) 0.6610(2) 0.45929(12) 0.0338(9) Uani 1 1 d . . . . .
C81 C 0.4734(2) 0.6044(3) 0.25976(13) 0.0385(9) Uani 1 1 d . . . . .
C82 C 0.4421(2) 0.6655(4) 0.22620(15) 0.0567(13) Uani 1 1 d . . . . .
C67 C 0.67334(18) 0.5649(2) 0.40998(12) 0.0304(8) Uani 1 1 d . . . . .
C77 C 0.4230(2) 0.3606(3) 0.38635(13) 0.0369(9) Uani 1 1 d . . . . .
C80 C 0.51793(18) 0.6280(2) 0.30240(12) 0.0313(8) Uani 1 1 d . . . . .
C69 C 0.5954(2) 0.4148(3) 0.28894(14) 0.0450(11) Uani 1 1 d . . . . .
B1 B 0.5573(2) 0.5475(3) 0.33758(13) 0.0272(9) Uani 1 1 d . . . . .
C70 C 0.6341(3) 0.3826(4) 0.26233(16) 0.0663(16) Uani 1 1 d . . . . .
C73 C 0.6527(2) 0.5509(3) 0.29720(14) 0.0468(11) Uani 1 1 d . . . . .
F42 F 0.42406(19) 0.8140(2) 0.20064(12) 0.1038(12) Uani 1 1 d . . . . .
C83 C 0.4545(3) 0.7547(4) 0.23344(18) 0.0654(14) Uani 1 1 d . . . . .
C84 C 0.4980(3) 0.7821(3) 0.27460(17) 0.0574(13) Uani 1 1 d . . . . .
C72 C 0.6919(2) 0.5224(4) 0.27063(15) 0.0637(15) Uani 1 1 d . . . . .
C71 C 0.6822(3) 0.4378(5) 0.25324(17) 0.0746(18) Uani 1 1 d . . . . .
O2 O 0.10487(12) 0.98227(16) 0.50919(9) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.15620(18) 0.9467(2) 0.51395(11) 0.0256(8) Uani 1 1 d . . . . .
O1 O 0.37684(13) 0.84842(16) 0.51061(8) 0.0311(6) Uani 1 1 d . . . . .
C1 C 0.32412(18) 0.8666(2) 0.51425(10) 0.0223(7) Uani 1 1 d . . . . .
Br1 Br 0.14512(8) 0.84041(8) 0.25201(3) 0.1339(6) Uani 0.749(2) 1 d . . P E 1
C87 C 0.1616(4) 0.6608(7) 0.2786(3) 0.126(5) Uani 0.749(2) 1 d . . P E 1
H87 H 0.1264 0.6729 0.2920 0.151 Uiso 0.749(2) 1 calc R . P E 1
C86 C 0.1842(5) 0.7281(6) 0.2554(3) 0.139(6) Uani 0.749(2) 1 d G . P E 1
C91 C 0.2357(5) 0.7103(8) 0.2358(3) 0.229(10) Uani 0.749(2) 1 d G . P E 1
H91 H 0.2511 0.7563 0.2200 0.274 Uiso 0.749(2) 1 calc R . P E 1
C90 C 0.2644(4) 0.6253(9) 0.2393(3) 0.152(7) Uani 0.749(2) 1 d G . P E 1
H90 H 0.2996 0.6132 0.2259 0.182 Uiso 0.749(2) 1 calc R . P E 1
C89 C 0.2417(6) 0.5581(6) 0.2625(4) 0.193(7) Uani 0.749(2) 1 d G . P E 1
H89 H 0.2614 0.5000 0.2649 0.232 Uiso 0.749(2) 1 calc R . P E 1
C88 C 0.1903(6) 0.5758(6) 0.2821(3) 0.143(5) Uani 0.749(2) 1 d G . P E 1
H88 H 0.1748 0.5299 0.2979 0.172 Uiso 0.749(2) 1 calc R . P E 1
Br1A Br 0.2625(4) 0.7783(4) 0.21826(17) 0.206(3) Uani 0.251(2) 1 d . . P E 2
C89A C 0.1763(11) 0.5425(12) 0.2821(8) 0.091(5) Uani 0.251(2) 1 d . . P E 2
H89A H 0.1567 0.4945 0.2941 0.109 Uiso 0.251(2) 1 calc R . P E 2
C90A C 0.2199(11) 0.5246(9) 0.2562(8) 0.091(5) Uani 0.251(2) 1 d G . P E 2
H90A H 0.2300 0.4644 0.2506 0.109 Uiso 0.251(2) 1 calc R . P E 2
C91A C 0.2486(11) 0.5947(10) 0.2386(8) 0.091(5) Uani 0.251(2) 1 d G . P E 2
H91A H 0.2783 0.5825 0.2209 0.109 Uiso 0.251(2) 1 calc R . P E 2
C86A C 0.2337(10) 0.6827(9) 0.2468(7) 0.091(5) Uani 0.251(2) 1 d G . P E 2
C87A C 0.1902(10) 0.7006(11) 0.2727(7) 0.091(5) Uani 0.251(2) 1 d G . P E 2
H87A H 0.1800 0.7607 0.2783 0.109 Uiso 0.251(2) 1 calc R . P E 2
C88A C 0.1615(11) 0.6305(14) 0.2903(8) 0.091(5) Uani 0.251(2) 1 d G . P E 2
H88A H 0.1317 0.6427 0.3080 0.109 Uiso 0.251(2) 1 calc R . P E 2
F23A F 0.1445(9) 0.5240(14) 0.3582(5) 0.077(5) Uani 0.214(8) 1 d . . P D 2
F24A F 0.0874(6) 0.5116(12) 0.4028(6) 0.057(4) Uani 0.214(8) 1 d . . P D 2
F22A F 0.1568(10) 0.4142(11) 0.4011(7) 0.074(5) Uani 0.214(8) 1 d . . P D 2
F19A F 0.4118(6) 0.5088(15) 0.4467(5) 0.064(5) Uani 0.250(12) 1 d . . P B 2
F21A F 0.4288(6) 0.6387(8) 0.4762(7) 0.057(4) Uani 0.250(12) 1 d . . P B 2
F20A F 0.4345(13) 0.5352(16) 0.5190(5) 0.039(4) Uani 0.250(12) 1 d . . P B 2
F11A F 0.0470(9) 1.0430(10) 0.5880(3) 0.074(3) Uani 0.49(2) 1 d . . P A 2
F12A F 0.0947(9) 1.0863(8) 0.6552(4) 0.058(3) Uani 0.49(2) 1 d . . P A 2
F10A F 0.0074(5) 1.0016(7) 0.6408(8) 0.075(4) Uani 0.49(2) 1 d . . P A 2
F13A F -0.0379(8) 0.8413(13) 0.5206(8) 0.083(4) Uani 0.45(3) 1 d . . P C 2
F14A F -0.0297(10) 0.8119(15) 0.5908(6) 0.084(4) Uani 0.45(3) 1 d . . P C 2
F15A F -0.0867(10) 0.7295(14) 0.5374(7) 0.058(3) Uani 0.45(3) 1 d . . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 P2 2.3222(9) . ?
Mn1 P4 2.3230(10) . ?
Mn1 P3 2.3326(9) . ?
Mn1 P1 2.3274(10) . ?
Mn1 C2 1.833(4) . ?
Mn1 C1 1.827(4) . ?
P2 C21 1.837(4) . ?
P2 C15 1.841(3) . ?
P2 C26 1.848(3) . ?
P4 C46 1.828(3) . ?
P4 C54 1.843(3) . ?
P4 C29 1.839(3) . ?
P3 C30 1.838(3) . ?
P3 C38 1.833(3) . ?
P3 C29 1.835(3) . ?
P1 C27 1.848(4) . ?
P1 C9 1.835(3) . ?
P1 C3 1.837(4) . ?
F3 C36 1.333(5) . ?
C46 C51 1.394(4) . ?
C46 C47 1.401(4) . ?
C39 C38 1.393(5) . ?
C39 C40 1.382(5) . ?
F1 C36 1.326(5) . ?
F4 C37 1.329(5) . ?
F7 C44 1.329(5) . ?
F12 C45 1.312(9) . ?
F18 C61 1.326(6) . ?
F2 C36 1.338(4) . ?
C30 C31 1.389(5) . ?
C30 C35 1.390(5) . ?
F17 C61 1.311(5) . ?
C38 C43 1.396(5) . ?
F5 C37 1.322(5) . ?
C49 C50 1.385(5) . ?
C49 C48 1.383(5) . ?
C21 C22 1.392(5) . ?
C21 C25 1.385(5) . ?
C59 C54 1.397(5) . ?
C59 C58 1.385(5) . ?
C51 C50 1.384(5) . ?
C43 C42 1.391(5) . ?
F16 C61 1.308(5) . ?
C10 C9 1.380(5) . ?
C10 C11 1.399(5) . ?
C47 C48 1.383(5) . ?
C27 N1 1.459(4) . ?
C15 C20 1.389(5) . ?
C15 C16 1.392(5) . ?
F20 C52 1.304(6) . ?
C54 C55 1.398(4) . ?
C55 C56 1.381(5) . ?
F15 C60 1.295(9) . ?
F19 C52 1.375(5) . ?
C40 C44 1.496(5) . ?
C40 C41 1.387(5) . ?
C23 C22 1.392(5) . ?
C23 C24 1.379(6) . ?
C50 C53 1.490(5) . ?
C13 C14 1.395(6) . ?
C13 C12 1.371(7) . ?
F22 C53 1.331(6) . ?
C44 F9 1.332(5) . ?
C44 F8 1.294(5) . ?
C48 C52 1.502(5) . ?
C42 C41 1.384(5) . ?
C42 C45 1.503(5) . ?
C33 C34 1.378(5) . ?
C33 C32 1.386(5) . ?
C34 C35 1.382(5) . ?
C34 C37 1.496(5) . ?
C9 C14 1.392(5) . ?
C58 C57 1.381(5) . ?
C58 C61 1.509(5) . ?
N1 C26 1.458(5) . ?
N1 C28 1.473(5) . ?
C57 C56 1.387(5) . ?
C32 C31 1.383(5) . ?
C32 C36 1.502(5) . ?
C60 C56 1.491(5) . ?
C60 F13 1.270(14) . ?
C60 F14 1.411(11) . ?
C60 F13A 1.358(9) . ?
C60 F14A 1.301(12) . ?
C60 F15A 1.351(13) . ?
F21 C52 1.281(5) . ?
C4 C5 1.385(5) . ?
C4 C3 1.396(5) . ?
C19 C20 1.377(5) . ?
C19 C18 1.378(6) . ?
C25 C142 1.380(6) . ?
F10 C45 1.358(8) . ?
C16 C17 1.382(5) . ?
C5 C6 1.372(6) . ?
C53 F24 1.358(6) . ?
C53 F23 1.273(6) . ?
C53 F23A 1.418(15) . ?
C53 F24A 1.280(13) . ?
C53 F22A 1.205(16) . ?
C18 C17 1.373(5) . ?
C52 F19A 1.263(9) . ?
C52 F21A 1.417(10) . ?
C52 F20A 1.320(13) . ?
F11 C45 1.285(8) . ?
F6 C37 1.319(5) . ?
C6 C7 1.355(7) . ?
C24 C142 1.373(6) . ?
C11 C12 1.363(6) . ?
C3 C8 1.381(5) . ?
C45 F11A 1.358(8) . ?
C45 F12A 1.307(9) . ?
C45 F10A 1.295(8) . ?
C8 C7 1.396(6) . ?
F35 C75 1.350(4) . ?
F25 C63 1.356(4) . ?
F39 C79 1.364(4) . ?
F27 C65 1.351(4) . ?
F40 C81 1.351(5) . ?
F28 C66 1.357(4) . ?
F44 C85 1.355(4) . ?
F38 C78 1.350(4) . ?
F26 C64 1.338(4) . ?
F30 C69 1.355(5) . ?
F29 C67 1.363(4) . ?
F37 C77 1.345(4) . ?
F34 C73 1.353(5) . ?
F36 C76 1.355(4) . ?
F43 C84 1.350(5) . ?
C75 C76 1.381(5) . ?
C75 C74 1.384(5) . ?
F41 C82 1.360(5) . ?
C66 C65 1.358(5) . ?
C66 C67 1.375(5) . ?
C79 C74 1.389(5) . ?
C79 C78 1.368(5) . ?
C76 C77 1.369(5) . ?
C62 C63 1.393(5) . ?
C62 C67 1.390(5) . ?
C62 B1 1.651(5) . ?
C85 C80 1.379(5) . ?
C85 C84 1.387(6) . ?
C63 C64 1.376(5) . ?
F31 C70 1.341(6) . ?
C74 B1 1.648(5) . ?
C65 C64 1.380(5) . ?
F33 C72 1.344(6) . ?
F32 C71 1.344(5) . ?
C78 C77 1.368(6) . ?
C68 C69 1.389(6) . ?
C68 B1 1.654(5) . ?
C68 C73 1.389(6) . ?
C81 C82 1.380(6) . ?
C81 C80 1.394(5) . ?
C82 C83 1.362(7) . ?
C80 B1 1.653(5) . ?
C69 C70 1.388(6) . ?
C70 C71 1.377(8) . ?
C73 C72 1.376(6) . ?
F42 C83 1.344(5) . ?
C83 C84 1.369(7) . ?
C72 C71 1.362(8) . ?
O2 C2 1.148(4) . ?
O1 C1 1.152(4) . ?
Br1 C86 1.849(8) . ?
C87 C86 1.3900 . ?
C87 C88 1.3900 . ?
C86 C91 1.3900 . ?
C91 C90 1.3900 . ?
C90 C89 1.3900 . ?
C89 C88 1.3900 . ?
Br1A C86A 1.863(16) . ?
C89A C90A 1.3900 . ?
C89A C88A 1.3900 . ?
C90A C91A 1.3900 . ?
C91A C86A 1.3900 . ?
C86A C87A 1.3900 . ?
C87A C88A 1.3900 . ?

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
P2 Mn1 P4 167.58(4) . . ?
P2 Mn1 P3 97.99(3) . . ?
P2 Mn1 P1 94.99(3) . . ?
P4 Mn1 P3 69.75(3) . . ?
P4 Mn1 P1 97.15(3) . . ?
P1 Mn1 P3 166.61(4) . . ?
C2 Mn1 P2 82.50(10) . . ?
C2 Mn1 P4 100.91(10) . . ?
C2 Mn1 P3 98.71(11) . . ?
C2 Mn1 P1 86.24(11) . . ?
C1 Mn1 P2 88.92(10) . . ?
C1 Mn1 P4 89.28(10) . . ?
C1 Mn1 P3 90.89(10) . . ?
C1 Mn1 P1 86.02(10) . . ?
C1 Mn1 C2 167.90(14) . . ?
C21 P2 Mn1 117.01(11) . . ?
C21 P2 C15 103.04(15) . . ?
C21 P2 C26 100.46(17) . . ?
C15 P2 Mn1 119.26(11) . . ?
C15 P2 C26 101.58(17) . . ?
C26 P2 Mn1 112.81(12) . . ?
C46 P4 Mn1 124.03(10) . . ?
C46 P4 C54 101.98(15) . . ?
C46 P4 C29 106.30(14) . . ?
C54 P4 Mn1 125.89(11) . . ?
C29 P4 Mn1 93.02(10) . . ?
C29 P4 C54 100.33(15) . . ?
C30 P3 Mn1 130.97(11) . . ?
C38 P3 Mn1 117.90(11) . . ?
C38 P3 C30 103.35(15) . . ?
C38 P3 C29 104.14(15) . . ?
C29 P3 Mn1 92.80(10) . . ?
C29 P3 C30 102.12(14) . . ?
C27 P1 Mn1 114.31(12) . . ?
C9 P1 Mn1 118.72(13) . . ?
C9 P1 C27 99.09(16) . . ?
C9 P1 C3 100.32(16) . . ?
C3 P1 Mn1 119.29(11) . . ?
C3 P1 C27 101.85(18) . . ?
C51 C46 P4 121.7(2) . . ?
C51 C46 C47 118.6(3) . . ?
C47 C46 P4 119.5(2) . . ?
C40 C39 C38 120.7(3) . . ?
C31 C30 P3 118.2(2) . . ?
C35 C30 P3 122.7(3) . . ?
C35 C30 C31 119.1(3) . . ?
C39 C38 P3 121.3(2) . . ?
C39 C38 C43 118.6(3) . . ?
C43 C38 P3 120.0(3) . . ?
C48 C49 C50 118.7(3) . . ?
C22 C21 P2 119.6(3) . . ?
C25 C21 P2 123.0(3) . . ?
C25 C21 C22 117.5(3) . . ?
C58 C59 C54 120.6(3) . . ?
C50 C51 C46 120.4(3) . . ?
C42 C43 C38 120.2(3) . . ?
C9 C10 C11 121.3(4) . . ?
C48 C47 C46 120.1(3) . . ?
N1 C27 P1 112.3(2) . . ?
C20 C15 P2 119.1(3) . . ?
C20 C15 C16 118.6(3) . . ?
C16 C15 P2 122.3(3) . . ?
C59 C54 P4 119.2(2) . . ?
C59 C54 C55 118.3(3) . . ?
C55 C54 P4 122.4(2) . . ?
C56 C55 C54 120.4(3) . . ?
C39 C40 C44 120.4(3) . . ?
C39 C40 C41 120.7(3) . . ?
C41 C40 C44 118.9(3) . . ?
C24 C23 C22 119.0(4) . . ?
C49 C50 C53 119.8(3) . . ?
C51 C50 C49 121.0(3) . . ?
C51 C50 C53 119.2(3) . . ?
C12 C13 C14 120.1(4) . . ?
F7 C44 C40 112.1(3) . . ?
F7 C44 F9 104.4(4) . . ?
F9 C44 C40 111.6(4) . . ?
F8 C44 F7 108.2(4) . . ?
F8 C44 C40 113.7(4) . . ?
F8 C44 F9 106.2(4) . . ?
C49 C48 C47 121.2(3) . . ?
C49 C48 C52 120.2(3) . . ?
C47 C48 C52 118.6(3) . . ?
C43 C42 C45 118.9(3) . . ?
C41 C42 C43 120.7(3) . . ?
C41 C42 C45 120.4(3) . . ?
C34 C33 C32 119.1(3) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 C37 120.4(3) . . ?
C35 C34 C37 118.7(3) . . ?
C10 C9 P1 121.6(3) . . ?
C10 C9 C14 118.3(3) . . ?
C14 C9 P1 120.1(3) . . ?
C23 C22 C21 121.9(3) . . ?
C59 C58 C61 119.7(3) . . ?
C57 C58 C59 120.8(3) . . ?
C57 C58 C61 119.5(3) . . ?
C27 N1 C28 111.9(3) . . ?
C26 N1 C27 111.5(3) . . ?
C26 N1 C28 110.2(3) . . ?
C58 C57 C56 118.8(3) . . ?
N1 C26 P2 113.4(3) . . ?
C33 C32 C36 118.9(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 C36 120.6(3) . . ?
F15 C60 C56 114.2(5) . . ?
F15 C60 F14 101.0(7) . . ?
F13 C60 F15 114.6(10) . . ?
F13 C60 C56 112.3(11) . . ?
F13 C60 F14 104.4(12) . . ?
F14 C60 C56 109.0(7) . . ?
F13A C60 C56 112.7(7) . . ?
F14A C60 C56 116.2(9) . . ?
F14A C60 F13A 108.4(9) . . ?
F14A C60 F15A 104.6(14) . . ?
F15A C60 C56 112.6(12) . . ?
F15A C60 F13A 101.0(12) . . ?
C42 C41 C40 119.0(3) . . ?
C32 C31 C30 120.3(3) . . ?
C55 C56 C57 121.0(3) . . ?
C55 C56 C60 120.1(3) . . ?
C57 C56 C60 118.9(3) . . ?
F3 C36 F2 106.2(3) . . ?
F3 C36 C32 111.4(3) . . ?
F1 C36 F3 107.1(3) . . ?
F1 C36 F2 107.5(3) . . ?
F1 C36 C32 112.8(3) . . ?
F2 C36 C32 111.4(3) . . ?
C34 C35 C30 120.1(3) . . ?
C5 C4 C3 121.4(4) . . ?
C20 C19 C18 120.8(4) . . ?
C142 C25 C21 120.8(4) . . ?
C19 C20 C15 120.3(3) . . ?
P3 C29 P4 92.86(14) . . ?
C17 C16 C15 120.4(3) . . ?
C6 C5 C4 119.5(4) . . ?
F22 C53 C50 113.7(4) . . ?
F22 C53 F24 103.5(5) . . ?
F24 C53 C50 109.7(4) . . ?
F23 C53 C50 114.0(4) . . ?
F23 C53 F22 108.6(5) . . ?
F23 C53 F24 106.5(5) . . ?
F23A C53 C50 108.2(6) . . ?
F24A C53 C50 116.0(6) . . ?
F24A C53 F23A 99.7(12) . . ?
F22A C53 C50 116.0(9) . . ?
F22A C53 F23A 104.0(13) . . ?
F22A C53 F24A 110.8(13) . . ?
C9 C14 C13 120.2(4) . . ?
C17 C18 C19 119.3(4) . . ?
F20 C52 F19 103.9(5) . . ?
F20 C52 C48 112.7(6) . . ?
F19 C52 C48 109.9(3) . . ?
F21 C52 F20 112.0(6) . . ?
F21 C52 F19 104.6(4) . . ?
F21 C52 C48 113.1(3) . . ?
F19A C52 C48 118.9(6) . . ?
F19A C52 F21A 104.8(10) . . ?
F19A C52 F20A 113.7(15) . . ?
F21A C52 C48 107.4(6) . . ?
F20A C52 C48 113.7(13) . . ?
F20A C52 F21A 94.5(12) . . ?
F18 C61 C58 110.3(4) . . ?
F17 C61 F18 108.5(4) . . ?
F17 C61 C58 112.6(3) . . ?
F16 C61 F18 105.4(4) . . ?
F16 C61 F17 106.4(4) . . ?
F16 C61 C58 113.3(4) . . ?
C7 C6 C5 120.0(4) . . ?
C142 C24 C23 119.7(4) . . ?
C12 C11 C10 119.3(4) . . ?
C18 C17 C16 120.6(4) . . ?
C4 C3 P1 119.7(3) . . ?
C8 C3 P1 122.4(3) . . ?
C8 C3 C4 117.8(4) . . ?
F12 C45 C42 112.2(8) . . ?
F12 C45 F10 104.6(8) . . ?
F10 C45 C42 108.9(6) . . ?
F11 C45 F12 109.4(8) . . ?
F11 C45 C42 113.2(6) . . ?
F11 C45 F10 108.0(6) . . ?
F11A C45 C42 110.8(5) . . ?
F12A C45 C42 110.8(8) . . ?
F12A C45 F11A 103.9(8) . . ?
F10A C45 C42 115.3(6) . . ?
F10A C45 F11A 105.8(7) . . ?
F10A C45 F12A 109.5(9) . . ?
C3 C8 C7 120.1(4) . . ?
C11 C12 C13 120.8(4) . . ?
C6 C7 C8 121.1(4) . . ?
C24 C142 C25 121.0(4) . . ?
F4 C37 C34 112.9(3) . . ?
F5 C37 F4 104.4(4) . . ?
F5 C37 C34 111.2(3) . . ?
F6 C37 F4 106.3(3) . . ?
F6 C37 F5 108.1(4) . . ?
F6 C37 C34 113.4(4) . . ?
F35 C75 C76 115.2(3) . . ?
F35 C75 C74 121.2(3) . . ?
C76 C75 C74 123.6(3) . . ?
F28 C66 C65 119.7(3) . . ?
F28 C66 C67 120.0(3) . . ?
C65 C66 C67 120.3(3) . . ?
F39 C79 C74 118.5(3) . . ?
F39 C79 C78 115.6(3) . . ?
C78 C79 C74 125.9(3) . . ?
F36 C76 C75 120.1(3) . . ?
F36 C76 C77 119.2(3) . . ?
C77 C76 C75 120.7(3) . . ?
C63 C62 B1 119.8(3) . . ?
C67 C62 C63 112.5(3) . . ?
C67 C62 B1 127.4(3) . . ?
F44 C85 C80 121.1(3) . . ?
F44 C85 C84 114.5(4) . . ?
C80 C85 C84 124.4(4) . . ?
F25 C63 C62 118.4(3) . . ?
F25 C63 C64 116.3(3) . . ?
C64 C63 C62 125.3(3) . . ?
C75 C74 C79 112.4(3) . . ?
C75 C74 B1 127.9(3) . . ?
C79 C74 B1 119.2(3) . . ?
F27 C65 C66 120.7(3) . . ?
F27 C65 C64 120.1(3) . . ?
C66 C65 C64 119.2(3) . . ?
F38 C78 C79 120.4(4) . . ?
F38 C78 C77 120.7(4) . . ?
C77 C78 C79 119.0(3) . . ?
C69 C68 B1 127.8(4) . . ?
C69 C68 C73 113.5(4) . . ?
C73 C68 B1 118.4(4) . . ?
F26 C64 C63 121.7(3) . . ?
F26 C64 C65 119.7(3) . . ?
C63 C64 C65 118.5(3) . . ?
F40 C81 C82 116.5(4) . . ?
F40 C81 C80 119.6(3) . . ?
C82 C81 C80 123.8(4) . . ?
F41 C82 C81 119.3(4) . . ?
F41 C82 C83 120.4(4) . . ?
C83 C82 C81 120.3(4) . . ?
F29 C67 C66 115.0(3) . . ?
F29 C67 C62 120.9(3) . . ?
C66 C67 C62 124.2(3) . . ?
F37 C77 C76 120.7(4) . . ?
F37 C77 C78 120.8(4) . . ?
C78 C77 C76 118.4(4) . . ?
C85 C80 C81 113.2(3) . . ?
C85 C80 B1 127.7(3) . . ?
C81 C80 B1 118.6(3) . . ?
F30 C69 C68 121.6(4) . . ?
F30 C69 C70 114.8(4) . . ?
C70 C69 C68 123.6(5) . . ?
C62 B1 C68 112.5(3) . . ?
C62 B1 C80 113.6(3) . . ?
C74 B1 C62 102.5(3) . . ?
C74 B1 C68 114.3(3) . . ?
C74 B1 C80 112.8(3) . . ?
C80 B1 C68 101.7(3) . . ?
F31 C70 C69 120.3(6) . . ?
F31 C70 C71 120.7(5) . . ?
C71 C70 C69 118.9(5) . . ?
F34 C73 C68 118.9(4) . . ?
F34 C73 C72 116.1(4) . . ?
C72 C73 C68 125.0(5) . . ?
C82 C83 C84 118.7(4) . . ?
F42 C83 C82 120.2(5) . . ?
F42 C83 C84 121.1(5) . . ?
F43 C84 C85 120.2(4) . . ?
F43 C84 C83 120.2(4) . . ?
C83 C84 C85 119.6(4) . . ?
F33 C72 C73 120.7(5) . . ?
F33 C72 C71 120.7(5) . . ?
C71 C72 C73 118.5(5) . . ?
F32 C71 C70 119.7(6) . . ?
F32 C71 C72 120.0(6) . . ?
C72 C71 C70 120.3(4) . . ?
O2 C2 Mn1 175.0(3) . . ?
O1 C1 Mn1 178.2(3) . . ?
C86 C87 C88 120.0 . . ?
C87 C86 Br1 118.6(6) . . ?
C91 C86 Br1 121.4(6) . . ?
C91 C86 C87 120.0 . . ?
C86 C91 C90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C90A C91A C86A 120.0 . . ?
C91A C86A Br1A 121.4(7) . . ?
C87A C86A Br1A 118.2(7) . . ?
C87A C86A C91A 120.0 . . ?
C86A C87A C88A 120.0 . . ?
C87A C88A C89A 120.0 . . ?

_database_code_depnum_ccdc_archive 'CCDC 1008339'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_eh051_0m
_audit_creation_date             2013-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C61 H43 F24 Mn N O P4, C24 B F20, 2.5(C6 H5 Br)'
_chemical_formula_sum            'C100 H55.50 B Br2.50 F44 Mn N O P4'
_chemical_formula_weight         2512.36
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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                   14.3935(9)
_cell_length_b                   15.8738(14)
_cell_length_c                   23.3799(17)
_cell_angle_alpha                73.676(3)
_cell_angle_beta                 72.993(3)
_cell_angle_gamma                82.991(4)
_cell_volume                     4897.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    140
_cell_measurement_theta_max      27.773
_cell_measurement_theta_min      2.598
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0461 before and 0.0325 after correction.
The Ratio of minimum to maximum transmission is 0.9401.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83544
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.888
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      140
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16619
_reflns_number_total             23173
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         23173
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.072
_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)+(0.0984P)²+8.0002P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C86-Br1
 1.9 with sigma of 0.02
 Br3-C98
 1.9 with sigma of 0.02
 Br3A-C104
 1.9 with sigma of 0.02
 C1D-Br1B
 1.9 with sigma of 0.02
 Br7-C1F
 1.9 with sigma of 0.02
 C90G-Br4
 1.9 with sigma of 0.01
 C92-Br2
 1.9 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.02
 F10A-F11A \\sim F11A-F12A \\sim F12A-F10A
 with sigma of 0.02
 F16-F17 \\sim F17-F18 \\sim F18-F16
 with sigma of 0.02
 F16A-F17A \\sim F17A-F18A \\sim F18A-F16A
 with sigma of 0.02
 F19-F20 \\sim F20-F21 \\sim F21-F19
 with sigma of 0.02
 F19A-F20A \\sim F20A-F21A \\sim F21A-F19A
 with sigma of 0.02
 F1-C35 \\sim F3-C35 \\sim F2-C35
 with sigma of 0.02
 F13A-C52 \\sim F14-C52 \\sim F14A-C52 \\sim F15-C52 \\sim F15A-C52 \\sim
F13-C52
 with sigma of 0.02
 F10-C43 \\sim F12A-C43 \\sim F12-C43 \\sim F11A-C43 \\sim F11-C43 \\sim
F10A-C43
 with sigma of 0.02
 F18-C51 \\sim F17A-C51 \\sim F17-C51 \\sim F16A-C51 \\sim F16-C51 \\sim
F18A-C51
 with sigma of 0.02
 F19-C59 \\sim F19A-C59 \\sim F20-C59 \\sim F20A-C59 \\sim F21-C59 \\sim
F21A-C59
 with sigma of 0.001
 C1G-Br7 \\sim C1K-Br7
 with sigma of 0.02
 C95G-Br4 \\sim C91G-Br4
 with sigma of 0.02
3. Restrained planarity
 Br7, C1J, H1J, C1K, H1K, C1F, C1G, H1G, C1H, H1H, C1I, H1I
 with sigma of 0.1
 Br4, C91G, C92G, C93G, C94G, C95G, C90G
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F2 \\sim F1A \\sim F1 \\sim F3A \\sim F3: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Br2 \\sim Br4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C88 \\sim C87 \\sim C89 \\sim C86 \\sim C90 \\sim C91: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(Br1B) = Uanis(Br3A)
Uanis(Br7) = Uanis(Br3)
Uanis(C104) = Uanis(C105) = Uanis(C106) = Uanis(C107) = Uanis(C108) =
Uanis(C109) = Uanis(C101) = Uanis(C102) = Uanis(C103) = Uanis(C98) = Uanis(C99)
= Uanis(C100)
Uiso(C1R) = Uiso(C11) = Uiso(C1A) = Uiso(C1B) = Uiso(C1C) = Uiso(C1D)
Uiso(C1F) = Uiso(C1K) = Uiso(C1J) = Uiso(C1I) = Uiso(C1H) = Uiso(C1G)
Uanis(C92) = Uanis(C93) = Uanis(C94) = Uanis(C95) = Uanis(C96) = Uanis(C97) =
Uanis(C91G) = Uanis(C92G) = Uanis(C93G) = Uanis(C94G) = Uanis(C95G) =
Uanis(C90G)
5. Rigid body (RIGU) restrains
 C43, F10, F11, F12, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F18, C51, F16, F16A, F17, F17A, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F21, F19, F20, C59, F21A, F19A, F20A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(1)
 Sof(F11)=Sof(F10)=Sof(F12)=FVAR(1)
 Fixed Sof: F21(0.36226) F19(0.36226) F20(0.36226) F18(0.70258) F16(0.70258)
 Br2(0.403) F15(0.54081) C92(0.403) C93(0.403) H93(0.403) C94(0.403) H94(0.403)
 C95(0.403) H95(0.403) C96(0.403) H96(0.403) C97(0.403) H97(0.403) F14(0.54081)
 F17(0.70258) F13(0.54081) F2(0.50957) F1(0.50957) F3(0.50957) F1A(0.49043)
 F3A(0.49043) F2A(0.49043) F15A(0.45919) F14A(0.45919) F13A(0.45919)
 F18A(0.29742) F16A(0.29742) F17A(0.29742) F21A(0.63774) F19A(0.63774)
 F20A(0.63774) Br3(0.397) C101(0.397) H101(0.397) C102(0.397) H102(0.397)
 C103(0.397) H103(0.397) C98(0.397) C99(0.397) H99(0.397) C100(0.397)
 H100(0.397) Br3A(0.375) C104(0.375) C105(0.375) H105(0.375) C106(0.375)
 H106(0.375) C107(0.375) H107(0.375) C108(0.375) H108(0.375) C109(0.375)
 H109(0.375) Br1B(0.126) C1R(0.126) H1R(0.126) C11(0.126) H11(0.126) C1A(0.126)
 H1A(0.126) C1B(0.126) H1B(0.126) C1C(0.126) H1C(0.126) C1D(0.126) Br4(0.097)
 C91G(0.097) H91G(0.097) C92G(0.097) H92G(0.097) C93G(0.097) H93G(0.097)
 C94G(0.097) H94G(0.097) C95G(0.097) H95G(0.097) C90G(0.097) Br7(0.102)
 C1J(0.102) H1J(0.102) C1K(0.102) H1K(0.102) C1F(0.102) C1G(0.102) H1G(0.102)
 C1H(0.102) H1H(0.102) C1I(0.102) H1I(0.102)
7.a Ternary CH refined with riding coordinates:
 N1(H1)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C61(H61A,H61B)
7.c Aromatic/amide H refined with riding coordinates:
 C58(H58), C56(H56), C54(H54), C10(H10), C9(H9), C8(H8), C7(H7), C6(H6),
 C34(H34), C30(H30), C32(H32), C14(H14), C28(H28), C24(H24), C25(H25), C26(H26),
  C27(H27), C38(H38), C42(H42), C22(H22), C21(H21), C20(H20), C19(H19),
 C18(H18), C48(H48), C40(H40), C50(H50), C46(H46), C91(H91), C87(H87), C88(H88),
  C89(H89), C90(H90), C93(H93), C94(H94), C95(H95), C96(H96), C97(H97),
 C12(H12), C15(H15), C16(H16), C13(H13), C101(H101), C102(H102), C103(H103),
 C99(H99), C100(H100), C105(H105), C106(H106), C107(H107), C108(H108),
 C109(H109), C1R(H1R), C11(H11), C1A(H1A), C1B(H1B), C1C(H1C), C91G(H91G),
 C92G(H92G), C93G(H93G), C94G(H94G), C95G(H95G), C1J(H1J), C1K(H1K), C1G(H1G),
 C1H(H1H), C1I(H1I)
7.d Fitted hexagon refined as free rotating group:
 C92(C93,C94,C95,C96,C97), C101(C102,C103,C98,C99,C100), C104(C105,C106,C107,
 C108,C109), C1R(C11,C1A,C1B,C1C,C1D), C91G(C92G,C93G,C94G,C95G,C90G), C1J(C1K,
 C1F,C1G,C1H,C1I)
7.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.80095(3) 0.57834(3) 0.19766(2) 0.02062(11) Uani 1 1 d . . . . .
P3 P 0.65659(6) 0.57736(5) 0.17917(4) 0.02127(16) Uani 1 1 d . . . . .
P4 P 0.75473(6) 0.71678(5) 0.15431(4) 0.02157(16) Uani 1 1 d . . . . .
P2 P 0.80858(6) 0.44207(5) 0.25650(4) 0.02443(17) Uani 1 1 d . . . . .
P1 P 0.92818(6) 0.61536(5) 0.21933(4) 0.02593(18) Uani 1 1 d . . . . .
O16 O 0.93023(19) 0.51423(17) 0.09388(12) 0.0359(6) Uani 1 1 d . . . . .
C58 C 0.7160(2) 0.8284(2) 0.23370(16) 0.0266(7) Uani 1 1 d . . . . .
H58 H 0.6715 0.7860 0.2615 0.032 Uiso 1 1 calc R . . . .
C45 C 0.7728(2) 0.7624(2) 0.07030(15) 0.0255(6) Uani 1 1 d . . . . .
C37 C 0.6526(2) 0.5708(2) 0.10277(15) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.8778(2) 0.5418(2) 0.13425(16) 0.0259(7) Uani 1 1 d . . . . .
N1 N 1.0008(2) 0.44276(19) 0.26242(16) 0.0349(7) Uani 1 1 d . . . . .
H1 H 0.9653 0.4538 0.3035 0.042 Uiso 1 1 calc R . . . .
C56 C 0.7918(3) 0.9664(2) 0.21034(18) 0.0332(8) Uani 1 1 d . . . . .
H56 H 0.7997 1.0172 0.2220 0.040 Uiso 1 1 calc R . . . .
C54 C 0.8336(3) 0.8796(2) 0.13582(17) 0.0308(7) Uani 1 1 d . . . . .
H54 H 0.8713 0.8712 0.0969 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9184(3) 0.6382(2) 0.29358(16) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.8273(3) 0.6621(3) 0.32888(19) 0.0393(9) Uani 1 1 d . . . . .
H10 H 0.7717 0.6658 0.3141 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8174(4) 0.6805(3) 0.3851(2) 0.0482(10) Uani 1 1 d . . . . .
H9 H 0.7550 0.6955 0.4089 0.058 Uiso 1 1 calc R . . . .
C8 C 0.8969(4) 0.6770(3) 0.4063(2) 0.0520(11) Uani 1 1 d . . . . .
H8 H 0.8896 0.6892 0.4450 0.062 Uiso 1 1 calc R . . . .
C7 C 0.9854(4) 0.6564(3) 0.3728(2) 0.0522(12) Uani 1 1 d . . . . .
H7 H 1.0406 0.6551 0.3875 0.063 Uiso 1 1 calc R . . . .
C6 C 0.9970(3) 0.6366(3) 0.3163(2) 0.0458(10) Uani 1 1 d . . . . .
H6 H 1.0602 0.6220 0.2933 0.055 Uiso 1 1 calc R . . . .
C55 C 0.8431(3) 0.9546(2) 0.15280(17) 0.0322(7) Uani 1 1 d . . . . .
C34 C 0.5058(2) 0.4614(2) 0.20779(16) 0.0281(7) Uani 1 1 d . . . . .
H34 H 0.5246 0.4632 0.1650 0.034 Uiso 1 1 calc R . . . .
C29 C 0.5530(2) 0.5123(2) 0.22985(15) 0.0244(6) Uani 1 1 d . . . . .
C30 C 0.5241(2) 0.5087(2) 0.29275(15) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.5558 0.5427 0.3085 0.029 Uiso 1 1 calc R . . . .
C31 C 0.4493(2) 0.4558(2) 0.33259(15) 0.0269(7) Uani 1 1 d . . . . .
C32 C 0.4030(3) 0.4046(2) 0.31056(17) 0.0308(7) Uani 1 1 d . . . . .
H32 H 0.3525 0.3676 0.3379 0.037 Uiso 1 1 calc R . . . .
C33 C 0.4319(2) 0.4084(2) 0.24807(17) 0.0297(7) Uani 1 1 d . . . . .
C53 C 0.7681(2) 0.8163(2) 0.17636(15) 0.0245(6) Uani 1 1 d . . . . .
C14 C 1.1175(3) 0.8344(3) 0.0728(2) 0.0463(10) Uani 1 1 d . . . . .
H14 H 1.1577 0.8781 0.0423 0.056 Uiso 1 1 calc R . . . .
C28 C 0.6729(3) 0.3128(2) 0.2827(2) 0.0418(9) Uani 1 1 d . . . . .
H28 H 0.6437 0.3289 0.3204 0.050 Uiso 1 1 calc R . . . .
C23 C 0.7561(3) 0.3534(2) 0.24153(18) 0.0304(7) Uani 1 1 d . . . . .
C24 C 0.7967(3) 0.3281(2) 0.1866(2) 0.0383(9) Uani 1 1 d . . . . .
H24 H 0.8532 0.3553 0.1578 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7555(4) 0.2637(3) 0.1736(3) 0.0569(13) Uani 1 1 d . . . . .
H25 H 0.7838 0.2469 0.1361 0.068 Uiso 1 1 calc R . . . .
C26 C 0.6742(4) 0.2241(3) 0.2146(3) 0.0623(15) Uani 1 1 d . . . . .
H26 H 0.6464 0.1796 0.2057 0.075 Uiso 1 1 calc R . . . .
C27 C 0.6329(4) 0.2484(3) 0.2684(3) 0.0571(13) Uani 1 1 d . . . . .
H27 H 0.5760 0.2210 0.2965 0.069 Uiso 1 1 calc R . . . .
C38 C 0.7113(3) 0.5067(2) 0.07726(16) 0.0301(7) Uani 1 1 d . . . . .
H38 H 0.7503 0.4667 0.1001 0.036 Uiso 1 1 calc R . . . .
C42 C 0.5962(3) 0.6290(3) 0.06825(16) 0.0342(8) Uani 1 1 d . . . . .
H42 H 0.5542 0.6721 0.0852 0.041 Uiso 1 1 calc R . . . .
C49 C 0.7293(3) 0.8701(3) -0.01484(18) 0.0363(8) Uani 1 1 d . . . . .
C17 C 0.7724(3) 0.4133(2) 0.34157(17) 0.0336(8) Uani 1 1 d . . . . .
C22 C 0.7199(3) 0.4733(3) 0.37291(18) 0.0406(9) Uani 1 1 d . . . . .
H22 H 0.7034 0.5301 0.3503 0.049 Uiso 1 1 calc R . . . .
C21 C 0.6909(4) 0.4513(3) 0.4373(2) 0.0533(11) Uani 1 1 d . . . . .
H21 H 0.6546 0.4930 0.4584 0.064 Uiso 1 1 calc R . . . .
C20 C 0.7146(4) 0.3699(3) 0.4703(2) 0.0584(13) Uani 1 1 d . . . . .
H20 H 0.6968 0.3558 0.5143 0.070 Uiso 1 1 calc R . . . .
C19 C 0.7642(5) 0.3089(3) 0.4400(2) 0.0665(15) Uani 1 1 d . . . . .
H19 H 0.7792 0.2519 0.4630 0.080 Uiso 1 1 calc R . . . .
C18 C 0.7926(4) 0.3297(3) 0.3760(2) 0.0530(11) Uani 1 1 d . . . . .
H18 H 0.8261 0.2865 0.3554 0.064 Uiso 1 1 calc R . . . .
C57 C 0.7290(2) 0.9029(2) 0.25060(17) 0.0299(7) Uani 1 1 d . . . . .
C48 C 0.7906(3) 0.8271(3) -0.05645(18) 0.0443(10) Uani 1 1 d . . . . .
H48 H 0.7965 0.8486 -0.0995 0.053 Uiso 1 1 calc R . . . .
C52 C 0.6736(3) 0.9522(3) -0.0384(2) 0.0507(11) Uani 1 1 d . . . . .
C39 C 0.7132(3) 0.5010(3) 0.01887(18) 0.0376(8) Uani 1 1 d . . . . .
C2 C 0.9355(3) 0.3940(2) 0.24405(19) 0.0321(8) Uani 1 1 d . . . . .
H2A H 0.9344 0.3319 0.2685 0.038 Uiso 1 1 calc R . . . .
H2B H 0.9626 0.3949 0.1998 0.038 Uiso 1 1 calc R . . . .
C47 C 0.8428(3) 0.7526(3) -0.03444(18) 0.0432(9) Uani 1 1 d . . . . .
C60 C 0.6688(3) 0.9158(3) 0.3117(2) 0.0423(9) Uani 1 1 d . . . . .
C3 C 1.0284(3) 0.5297(2) 0.21702(18) 0.0334(8) Uani 1 1 d . . . . .
H3A H 1.0510 0.5209 0.1747 0.040 Uiso 1 1 calc R . . . .
H3B H 1.0836 0.5511 0.2255 0.040 Uiso 1 1 calc R . . . .
C40 C 0.6586(3) 0.5590(3) -0.01533(18) 0.0459(10) Uani 1 1 d . . . . .
H40 H 0.6601 0.5547 -0.0553 0.055 Uiso 1 1 calc R . . . .
C50 C 0.7196(3) 0.8383(2) 0.04805(16) 0.0295(7) Uani 1 1 d . . . . .
H50 H 0.6768 0.8680 0.0762 0.035 Uiso 1 1 calc R . . . .
C43 C 0.7755(3) 0.4304(3) -0.0072(2) 0.0538(11) Uani 1 1 d . . . . .
C46 C 0.8340(3) 0.7200(2) 0.02848(17) 0.0333(8) Uani 1 1 d . . . . .
H46 H 0.8703 0.6682 0.0428 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6013(3) 0.6240(3) 0.00915(19) 0.0440(10) Uani 1 1 d . . . . .
F40 F 0.45482(15) 0.68703(14) 0.31121(10) 0.0376(5) Uani 1 1 d . . . . .
F39 F 0.22541(15) 1.03048(13) 0.27909(10) 0.0344(5) Uani 1 1 d . . . . .
F34 F 0.35948(19) 0.84796(16) 0.15597(10) 0.0459(6) Uani 1 1 d . . . . .
F30 F 0.24317(16) 0.66008(14) 0.35653(10) 0.0383(5) Uani 1 1 d . . . . .
F25 F 0.17182(18) 0.78542(16) 0.43163(10) 0.0444(5) Uani 1 1 d . . . . .
F37 F 0.51412(17) 1.14854(14) 0.14221(11) 0.0437(5) Uani 1 1 d . . . . .
F29 F 0.17025(17) 0.91694(15) 0.22329(10) 0.0415(5) Uani 1 1 d . . . . .
F43 F 0.3926(3) 0.8825(2) 0.47554(14) 0.0660(8) Uani 1 1 d . . . . .
F36 F 0.59757(16) 0.98483(15) 0.14839(11) 0.0432(5) Uani 1 1 d . . . . .
F35 F 0.49838(15) 0.84448(13) 0.21859(10) 0.0376(5) Uani 1 1 d . . . . .
F38 F 0.32207(17) 1.16677(13) 0.20687(12) 0.0412(5) Uani 1 1 d . . . . .
C76 C 0.5047(3) 0.9956(2) 0.18048(16) 0.0300(7) Uani 1 1 d . . . . .
C77 C 0.4626(3) 1.0784(2) 0.17675(16) 0.0316(7) Uani 1 1 d . . . . .
C78 C 0.3670(3) 1.0869(2) 0.20990(16) 0.0297(7) Uani 1 1 d . . . . .
C79 C 0.3170(2) 1.0132(2) 0.24665(15) 0.0262(7) Uani 1 1 d . . . . .
C74 C 0.3550(2) 0.9281(2) 0.25150(15) 0.0249(6) Uani 1 1 d . . . . .
C75 C 0.4509(2) 0.9241(2) 0.21696(16) 0.0281(7) Uani 1 1 d . . . . .
F33 F 0.3446(2) 0.7207(2) 0.10747(13) 0.0689(9) Uani 1 1 d . . . . .
F41 F 0.5614(2) 0.65525(17) 0.38989(15) 0.0600(7) Uani 1 1 d . . . . .
F42 F 0.5312(3) 0.7494(2) 0.47435(15) 0.0735(9) Uani 1 1 d . . . . .
F31 F 0.22609(18) 0.53414(15) 0.30561(14) 0.0517(6) Uani 1 1 d . . . . .
F27 F -0.11947(18) 0.88986(19) 0.38249(19) 0.0756(10) Uani 1 1 d . . . . .
F28 F -0.0225(2) 0.93804(19) 0.25964(16) 0.0637(8) Uani 1 1 d . . . . .
B1 B 0.3008(3) 0.8373(2) 0.29655(17) 0.0236(7) Uani 1 1 d . . . . .
F26 F -0.0169(2) 0.8151(2) 0.46651(14) 0.0686(9) Uani 1 1 d . . . . .
F32 F 0.2761(2) 0.5622(2) 0.18088(16) 0.0675(8) Uani 1 1 d . . . . .
C68 C 0.3040(2) 0.7611(2) 0.25937(16) 0.0276(7) Uani 1 1 d . . . . .
C69 C 0.2701(3) 0.6787(2) 0.29377(18) 0.0319(7) Uani 1 1 d . . . . .
C70 C 0.2609(3) 0.6125(2) 0.2688(2) 0.0389(9) Uani 1 1 d . . . . .
C71 C 0.2860(3) 0.6261(3) 0.2057(2) 0.0457(10) Uani 1 1 d . . . . .
C72 C 0.3195(3) 0.7063(3) 0.1691(2) 0.0449(10) Uani 1 1 d . . . . .
C73 C 0.3273(3) 0.7713(2) 0.19610(17) 0.0353(8) Uani 1 1 d . . . . .
C67 C 0.1267(3) 0.8904(2) 0.28447(18) 0.0326(8) Uani 1 1 d . . . . .
C62 C 0.1833(2) 0.8531(2) 0.32501(16) 0.0275(7) Uani 1 1 d . . . . .
C63 C 0.1292(3) 0.8280(2) 0.38619(18) 0.0330(8) Uani 1 1 d . . . . .
C64 C 0.0295(3) 0.8418(3) 0.4058(2) 0.0454(10) Uani 1 1 d . . . . .
C65 C -0.0220(3) 0.8788(3) 0.3642(3) 0.0488(11) Uani 1 1 d . . . . .
C66 C 0.0266(3) 0.9030(3) 0.3025(2) 0.0429(10) Uani 1 1 d . . . . .
F44 F 0.28968(17) 0.92250(15) 0.39232(10) 0.0402(5) Uani 1 1 d . . . . .
F21 F 0.9722(8) 1.0089(13) 0.0598(5) 0.071(4) Uani 0.3623 1 d . . P A 1
F19 F 0.9528(9) 1.0652(8) 0.1351(6) 0.077(4) Uani 0.3623 1 d . . P A 1
C51 C 0.9094(4) 0.7063(4) -0.0791(2) 0.0692(14) Uani 1 1 d . . . . .
F20 F 0.8482(13) 1.0901(7) 0.0866(8) 0.073(4) Uani 0.3623 1 d . . P A 1
F18 F 0.8687(5) 0.6978(6) -0.1221(3) 0.105(2) Uani 0.7026 1 d . . P B 1
F16 F 0.9924(5) 0.7366(6) -0.1036(4) 0.122(3) Uani 0.7026 1 d . . P B 1
Br1 Br 0.18799(4) 0.24843(4) 0.41508(3) 0.06510(16) Uani 1 1 d D . . . .
C81 C 0.3533(3) 0.8529(2) 0.39189(17) 0.0330(8) Uani 1 1 d . . . . .
C82 C 0.4072(3) 0.8342(3) 0.4346(2) 0.0455(10) Uani 1 1 d . . . . .
C83 C 0.4767(3) 0.7672(3) 0.4340(2) 0.0488(11) Uani 1 1 d . . . . .
C84 C 0.4910(3) 0.7193(3) 0.3922(2) 0.0424(9) Uani 1 1 d . . . . .
C85 C 0.4342(3) 0.7379(2) 0.35103(17) 0.0323(8) Uani 1 1 d . . . . .
C80 C 0.3627(2) 0.8050(2) 0.34893(15) 0.0265(7) Uani 1 1 d . . . . .
C91 C 0.3369(4) 0.1357(3) 0.3634(2) 0.0546(11) Uani 1 1 d . . . . .
H91 H 0.3015 0.1421 0.3338 0.065 Uiso 1 1 calc R . . . .
C86 C 0.3042(3) 0.1768(3) 0.4099(2) 0.0504(11) Uani 1 1 d D . . . .
C87 C 0.3513(5) 0.1664(5) 0.4547(4) 0.088(2) Uani 1 1 d . . . . .
H87 H 0.3262 0.1931 0.4881 0.106 Uiso 1 1 calc R . . . .
C88 C 0.4370(7) 0.1153(6) 0.4493(4) 0.112(3) Uani 1 1 d . . . . .
H88 H 0.4722 0.1077 0.4792 0.134 Uiso 1 1 calc R . . . .
C89 C 0.4722(5) 0.0755(4) 0.4019(3) 0.0796(18) Uani 1 1 d . . . . .
H89 H 0.5317 0.0416 0.3986 0.096 Uiso 1 1 calc R . . . .
C90 C 0.4223(4) 0.0845(3) 0.3597(3) 0.0585(12) Uani 1 1 d . . . . .
H90 H 0.4459 0.0557 0.3274 0.070 Uiso 1 1 calc R . . . .
C61 C 0.6239(2) 0.6940(2) 0.17802(15) 0.0233(6) Uani 1 1 d . . . . .
H61A H 0.5887 0.7034 0.2191 0.028 Uiso 1 1 calc R . . . .
H61B H 0.5894 0.7247 0.1466 0.028 Uiso 1 1 calc R . . . .
C4 C 1.0907(3) 0.3874(3) 0.2694(3) 0.0548(13) Uani 1 1 d . . . . .
H4A H 1.0728 0.3332 0.3021 0.082 Uiso 1 1 calc GR . . . .
H4B H 1.1335 0.4199 0.2804 0.082 Uiso 1 1 calc GR . . . .
H4C H 1.1245 0.3728 0.2302 0.082 Uiso 1 1 calc GR . . . .
F9 F 0.4907(3) 0.6546(3) -0.0508(2) 0.1019(14) Uani 1 1 d . . . . .
F7 F 0.6106(3) 0.7332(3) -0.08316(14) 0.0839(11) Uani 1 1 d . . . . .
F8 F 0.5000(3) 0.7516(3) -0.00502(15) 0.1071(16) Uani 1 1 d . . . . .
C44 C 0.5480(4) 0.6913(4) -0.0310(2) 0.0659(15) Uani 1 1 d . . . . .
F23 F 0.6731(2) 0.8464(2) 0.35875(12) 0.0608(7) Uani 1 1 d . . . . .
F24 F 0.57447(18) 0.92862(19) 0.31374(13) 0.0563(7) Uani 1 1 d . . . . .
F22 F 0.6951(2) 0.9838(2) 0.32513(16) 0.0810(11) Uani 1 1 d . . . . .
C59 C 0.9065(3) 1.0259(2) 0.10889(15) 0.0511(10) Uani 1 1 d . . . . .
F5 F 0.30185(17) 0.32259(18) 0.25981(12) 0.0509(6) Uani 1 1 d . . . . .
F4 F 0.4432(2) 0.2843(2) 0.21149(18) 0.0745(10) Uani 1 1 d . . . . .
F6 F 0.3680(3) 0.3957(2) 0.16852(14) 0.0751(10) Uani 1 1 d . . . . .
C36 C 0.3864(3) 0.3520(3) 0.2223(2) 0.0390(9) Uani 1 1 d . . . . .
F11 F 0.8459(10) 0.3971(12) 0.0176(7) 0.066(3) Uani 0.52(2) 1 d . . P C 1
F10 F 0.8201(9) 0.4675(9) -0.0687(3) 0.077(3) Uani 0.52(2) 1 d . . P C 1
F12 F 0.7248(7) 0.3710(10) -0.0099(10) 0.098(4) Uani 0.52(2) 1 d . . P C 1
Br2 Br 0.97299(10) 0.38680(8) 0.42795(6) 0.0530(3) Uani 0.403 1 d D . P D -1
F15 F 0.6288(11) 0.9487(6) -0.0759(7) 0.085(3) Uani 0.5408 1 d . . P E 1
C92 C 0.9942(10) 0.4616(7) 0.4710(6) 0.068(2) Uani 0.403 1 d D . P D -1
C93 C 0.9157(9) 0.4890(7) 0.5139(6) 0.068(2) Uani 0.403 1 d G . P D -1
H93 H 0.8526 0.4692 0.5209 0.082 Uiso 0.403 1 calc R . P D -1
C94 C 0.9295(9) 0.5452(7) 0.5465(5) 0.068(2) Uani 0.403 1 d G . P D -1
H94 H 0.8758 0.5639 0.5758 0.082 Uiso 0.403 1 calc R . P D -1
C95 C 1.0217(10) 0.5741(7) 0.5362(6) 0.068(2) Uani 0.403 1 d G . P D -1
H95 H 1.0312 0.6126 0.5585 0.082 Uiso 0.403 1 calc R . P D -1
C96 C 1.1002(8) 0.5468(8) 0.4934(6) 0.068(2) Uani 0.403 1 d G . P D -1
H96 H 1.1633 0.5665 0.4863 0.082 Uiso 0.403 1 calc R . P D -1
C97 C 1.0865(9) 0.4905(8) 0.4608(6) 0.068(2) Uani 0.403 1 d G . P D -1
H97 H 1.1401 0.4718 0.4315 0.082 Uiso 0.403 1 calc R . P D -1
F14 F 0.6033(13) 0.9757(11) 0.0065(4) 0.110(4) Uani 0.5408 1 d . . P E 1
F17 F 0.9236(6) 0.6200(4) -0.0520(3) 0.109(2) Uani 0.7026 1 d . . P B 1
F13 F 0.7291(8) 1.0200(6) -0.0633(10) 0.122(5) Uani 0.5408 1 d . . P E 1
C12 C 1.0329(4) 0.7722(3) 0.17886(19) 0.0457(10) Uani 1 1 d . . . . .
H12 H 1.0138 0.7748 0.2208 0.055 Uiso 1 1 calc R . . . .
C15 C 1.0863(3) 0.7685(3) 0.05610(19) 0.0412(9) Uani 1 1 d . . . . .
H15 H 1.1039 0.7674 0.0138 0.049 Uiso 1 1 calc R . . . .
C16 C 1.0295(3) 0.7037(2) 0.10056(17) 0.0341(8) Uani 1 1 d . . . . .
H16 H 1.0079 0.6587 0.0885 0.041 Uiso 1 1 calc R . . . .
C13 C 1.0899(4) 0.8364(3) 0.1340(2) 0.0571(13) Uani 1 1 d . . . . .
H13 H 1.1102 0.8825 0.1455 0.069 Uiso 1 1 calc R . . . .
F2 F 0.3697(10) 0.5257(5) 0.4110(3) 0.093(4) Uani 0.5096 1 d . . P F 1
F1 F 0.4887(5) 0.4466(10) 0.4255(3) 0.085(3) Uani 0.5096 1 d . . P F 1
C35 C 0.4175(3) 0.4528(2) 0.40050(17) 0.0352(8) Uani 1 1 d . . . . .
F3 F 0.3634(8) 0.3889(5) 0.4359(3) 0.068(3) Uani 0.5096 1 d . . P F 1
F1A F 0.4442(9) 0.5174(6) 0.4124(3) 0.066(2) Uani 0.4904 1 d . . P F 2
F3A F 0.4622(11) 0.3856(6) 0.4296(3) 0.098(4) Uani 0.4904 1 d . . P F 2
F2A F 0.3263(6) 0.4425(12) 0.4232(4) 0.108(5) Uani 0.4904 1 d . . P F 2
F15A F 0.7013(18) 0.9791(11) -0.0990(4) 0.133(6) Uani 0.4592 1 d . . P E 2
F14A F 0.5836(9) 0.9357(8) -0.0280(15) 0.146(7) Uani 0.4592 1 d . . P E 2
F13A F 0.6755(17) 1.0113(7) -0.0145(9) 0.101(5) Uani 0.4592 1 d . . P E 2
F18A F 0.9387(11) 0.7618(8) -0.1365(4) 0.088(4) Uani 0.2974 1 d . . P B 2
F16A F 0.9941(9) 0.6854(12) -0.0649(6) 0.097(4) Uani 0.2974 1 d . . P B 2
F17A F 0.8785(11) 0.6406(10) -0.0840(8) 0.102(4) Uani 0.2974 1 d . . P B 2
F21A F 0.9814(5) 1.0336(5) 0.1291(5) 0.085(2) Uani 0.6377 1 d . . P A 2
F19A F 0.8603(8) 1.1041(4) 0.0990(5) 0.085(3) Uani 0.6377 1 d . . P A 2
F20A F 0.9438(6) 1.0088(7) 0.0540(2) 0.061(2) Uani 0.6377 1 d . . P A 2
F11A F 0.7384(9) 0.3495(6) 0.0244(7) 0.083(3) Uani 0.48(2) 1 d . . P C 2
F12A F 0.7875(14) 0.4355(11) -0.0644(5) 0.092(4) Uani 0.48(2) 1 d . . P C 2
F10A F 0.8621(9) 0.4217(13) 0.0035(9) 0.067(3) Uani 0.48(2) 1 d . . P C 2
Br3 Br 0.9258(3) 0.14171(12) 0.27306(11) 0.1281(12) Uani 0.397 1 d D . P G 1
C101 C 0.8987(10) 0.0443(7) 0.4834(4) 0.0870(18) Uani 0.397 1 d . . P G 1
H101 H 0.8903 0.0254 0.5269 0.104 Uiso 0.397 1 calc R . P G 1
C102 C 0.9905(8) 0.0649(6) 0.4436(6) 0.0870(18) Uani 0.397 1 d G . P G 1
H102 H 1.0447 0.0600 0.4598 0.104 Uiso 0.397 1 calc R . P G 1
C103 C 1.0028(8) 0.0926(7) 0.3800(5) 0.0870(18) Uani 0.397 1 d G . P G 1
H103 H 1.0655 0.1066 0.3528 0.104 Uiso 0.397 1 calc R . P G 1
C98 C 0.9234(10) 0.0997(7) 0.3562(4) 0.0870(18) Uani 0.397 1 d DG . P G 1
C99 C 0.8316(8) 0.0792(7) 0.3961(6) 0.0870(18) Uani 0.397 1 d G . P G 1
H99 H 0.7774 0.0841 0.3798 0.104 Uiso 0.397 1 calc R . P G 1
C100 C 0.8193(8) 0.0515(8) 0.4597(5) 0.0870(18) Uani 0.397 1 d G . P G 1
H100 H 0.7566 0.0375 0.4869 0.104 Uiso 0.397 1 calc R . P G 1
Br3A Br 1.0156(2) 0.15752(13) 0.24260(12) 0.1112(8) Uani 0.375 1 d D . P H 2
C104 C 0.9470(10) 0.1283(7) 0.3272(4) 0.0870(18) Uani 0.375 1 d D . P H 2
C105 C 0.8481(10) 0.1146(7) 0.3435(5) 0.0870(18) Uani 0.375 1 d G . P H 2
H105 H 0.8165 0.1187 0.3123 0.104 Uiso 0.375 1 calc R . P H 2
C106 C 0.7953(7) 0.0950(7) 0.4054(6) 0.0870(18) Uani 0.375 1 d G . P H 2
H106 H 0.7277 0.0857 0.4166 0.104 Uiso 0.375 1 calc R . P H 2
C107 C 0.8415(9) 0.0891(7) 0.4511(4) 0.0870(18) Uani 0.375 1 d G . P H 2
H107 H 0.8054 0.0757 0.4934 0.104 Uiso 0.375 1 calc R . P H 2
C108 C 0.9405(9) 0.1027(7) 0.4348(5) 0.0870(18) Uani 0.375 1 d G . P H 2
H108 H 0.9720 0.0986 0.4659 0.104 Uiso 0.375 1 calc R . P H 2
C109 C 0.9932(7) 0.1223(7) 0.3728(6) 0.0870(18) Uani 0.375 1 d G . P H 2
H109 H 1.0609 0.1316 0.3617 0.104 Uiso 0.375 1 calc R . P H 2
Br1B Br 0.8336(7) 0.0441(4) 0.4776(4) 0.1112(8) Uani 0.126 1 d D . P I 3
C1R C 0.8658(12) 0.0958(15) 0.3474(9) 0.035(3) Uiso 0.126 1 d . . P I 3
H1R H 0.8031 0.0766 0.3530 0.042 Uiso 0.126 1 calc R . P I 3
C11 C 0.9274(16) 0.1233(18) 0.2882(7) 0.035(3) Uiso 0.126 1 d G . P I 3
H11 H 0.9067 0.1229 0.2532 0.042 Uiso 0.126 1 calc R . P I 3
C1A C 1.0192(15) 0.1515(18) 0.2801(7) 0.035(3) Uiso 0.126 1 d G . P I 3
H1A H 1.0613 0.1703 0.2396 0.042 Uiso 0.126 1 calc R . P I 3
C1B C 1.0494(11) 0.1522(15) 0.3312(10) 0.035(3) Uiso 0.126 1 d G . P I 3
H1B H 1.1121 0.1715 0.3257 0.042 Uiso 0.126 1 calc R . P I 3
C1C C 0.9878(15) 0.1247(15) 0.3905(8) 0.035(3) Uiso 0.126 1 d G . P I 3
H1C H 1.0085 0.1252 0.4254 0.042 Uiso 0.126 1 calc R . P I 3
C1D C 0.8960(13) 0.0965(14) 0.3986(6) 0.035(3) Uiso 0.126 1 d DG . P I 3
C1E C 1.0036(2) 0.7039(2) 0.16275(16) 0.0284(7) Uani 1 1 d . . . . .
Br4 Br -0.0742(12) 0.6335(10) 0.5876(4) 0.189(8) Uani 0.097 1 d D . P J -2
H H 0.733(3) 0.608(2) 0.2576(16) 0.020(8) Uiso 1 1 d . . . . .
C91G C 0.0931(16) 0.564(2) 0.5151(14) 0.068(2) Uani 0.097 1 d . . P J -2
H91G H 0.1262 0.6003 0.5280 0.082 Uiso 0.097 1 calc R . P J -2
C92G C 0.145(2) 0.513(2) 0.4759(17) 0.068(2) Uani 0.097 1 d G . P J -2
H92G H 0.2144 0.5141 0.4621 0.082 Uiso 0.097 1 calc R . P J -2
C93G C 0.097(3) 0.459(2) 0.4570(17) 0.068(2) Uani 0.097 1 d G . P J -2
H93G H 0.1328 0.4243 0.4303 0.082 Uiso 0.097 1 calc R . P J -2
C94G C -0.004(3) 0.457(3) 0.477(2) 0.068(2) Uani 0.097 1 d G . P J -2
H94G H -0.0369 0.4208 0.4644 0.082 Uiso 0.097 1 calc R . P J -2
C95G C -0.056(2) 0.508(2) 0.5164(17) 0.068(2) Uani 0.097 1 d G . P J -2
H95G H -0.1251 0.5070 0.5303 0.082 Uiso 0.097 1 calc R . P J -2
C90G C -0.0077(16) 0.5618(13) 0.5353(8) 0.068(2) Uani 0.097 1 d DG . P J -2
Br7 Br 0.7699(10) 0.0641(4) 0.4460(4) 0.1281(12) Uani 0.102 1 d D . P K 4
C1J C 1.0398(11) 0.1275(14) 0.3413(11) 0.035(4) Uiso 0.102 1 d . . P K 4
H1J H 1.1013 0.1283 0.3484 0.042 Uiso 0.102 1 calc R . P K 4
C1K C 0.9590(12) 0.1009(10) 0.3909(9) 0.035(4) Uiso 0.102 1 d G . P K 4
H1K H 0.9653 0.0835 0.4320 0.042 Uiso 0.102 1 calc R . P K 4
C1F C 0.8690(11) 0.0997(11) 0.3805(7) 0.035(4) Uiso 0.102 1 d DG . P K 4
C1G C 0.8598(14) 0.1252(14) 0.3204(7) 0.035(4) Uiso 0.102 1 d G . P K 4
H1G H 0.7983 0.1244 0.3132 0.042 Uiso 0.102 1 calc R . P K 4
C1H C 0.9405(17) 0.1518(18) 0.2707(7) 0.035(4) Uiso 0.102 1 d G . P K 4
H1H H 0.9342 0.1692 0.2297 0.042 Uiso 0.102 1 calc R . P K 4
C1I C 1.0306(15) 0.1530(19) 0.2812(10) 0.035(4) Uiso 0.102 1 d G . P K 4
H1I H 1.0858 0.1712 0.2472 0.042 Uiso 0.102 1 calc R . P K 4


_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 P3 2.2453(9) . ?
Mn1 P4 2.2548(9) . ?
Mn1 P2 2.2229(9) . ?
Mn1 P1 2.2199(10) . ?
Mn1 C1 1.768(3) . ?
P3 C37 1.836(3) . ?
P3 C29 1.830(3) . ?
P3 C61 1.848(3) . ?
P4 C45 1.843(3) . ?
P4 C53 1.840(3) . ?
P4 C61 1.851(3) . ?
P2 C23 1.834(3) . ?
P2 C17 1.838(4) . ?
P2 C2 1.865(4) . ?
P1 C5 1.834(4) . ?
P1 C3 1.858(4) . ?
P1 C1E 1.841(3) . ?
O16 C1 1.178(4) . ?
C58 C53 1.385(5) . ?
C58 C57 1.396(5) . ?
C45 C50 1.402(5) . ?
C45 C46 1.381(5) . ?
C37 C38 1.393(5) . ?
C37 C42 1.394(5) . ?
N1 C2 1.506(5) . ?
N1 C3 1.501(5) . ?
N1 C4 1.496(5) . ?
C56 C55 1.384(5) . ?
C56 C57 1.383(5) . ?
C54 C55 1.390(5) . ?
C54 C53 1.404(5) . ?
C5 C10 1.402(6) . ?
C5 C6 1.380(5) . ?
C10 C9 1.389(6) . ?
C9 C8 1.363(7) . ?
C8 C7 1.344(7) . ?
C7 C6 1.399(7) . ?
C55 C59 1.490(5) . ?
C34 C29 1.397(5) . ?
C34 C33 1.383(5) . ?
C29 C30 1.393(5) . ?
C30 C31 1.388(5) . ?
C31 C32 1.394(5) . ?
C31 C35 1.507(5) . ?
C32 C33 1.383(5) . ?
C33 C36 1.507(5) . ?
C14 C15 1.376(6) . ?
C14 C13 1.379(7) . ?
C28 C23 1.393(5) . ?
C28 C27 1.392(6) . ?
C23 C24 1.395(5) . ?
C24 C25 1.385(6) . ?
C25 C26 1.367(8) . ?
C26 C27 1.365(8) . ?
C38 C39 1.386(5) . ?
C42 C41 1.387(5) . ?
C49 C48 1.385(6) . ?
C49 C52 1.498(6) . ?
C49 C50 1.384(5) . ?
C17 C22 1.381(6) . ?
C17 C18 1.392(6) . ?
C22 C21 1.391(6) . ?
C21 C20 1.366(7) . ?
C20 C19 1.369(8) . ?
C19 C18 1.381(7) . ?
C57 C60 1.494(5) . ?
C48 C47 1.377(6) . ?
C52 F15 1.246(7) . ?
C52 F14 1.330(9) . ?
C52 F13 1.313(8) . ?
C52 F15A 1.312(8) . ?
C52 F14A 1.292(10) . ?
C52 F13A 1.226(8) . ?
C39 C40 1.372(6) . ?
C39 C43 1.500(6) . ?
C47 C46 1.388(5) . ?
C47 C51 1.490(6) . ?
C60 F23 1.330(5) . ?
C60 F24 1.337(5) . ?
C60 F22 1.329(5) . ?
C40 C41 1.385(6) . ?
C43 F11 1.296(10) . ?
C43 F10 1.378(8) . ?
C43 F12 1.285(8) . ?
C43 F11A 1.372(9) . ?
C43 F12A 1.277(8) . ?
C43 F10A 1.326(10) . ?
C41 C44 1.507(6) . ?
F40 C85 1.346(4) . ?
F39 C79 1.354(4) . ?
F34 C73 1.348(4) . ?
F30 C69 1.357(4) . ?
F25 C63 1.356(5) . ?
F37 C77 1.337(4) . ?
F29 C67 1.348(4) . ?
F43 C82 1.343(5) . ?
F36 C76 1.345(4) . ?
F35 C75 1.358(4) . ?
F38 C78 1.343(4) . ?
C76 C77 1.370(5) . ?
C76 C75 1.378(5) . ?
C77 C78 1.379(5) . ?
C78 C79 1.381(5) . ?
C79 C74 1.380(5) . ?
C74 C75 1.384(5) . ?
C74 B1 1.655(5) . ?
F33 C72 1.339(5) . ?
F41 C84 1.346(5) . ?
F42 C83 1.348(5) . ?
F31 C70 1.355(5) . ?
F27 C65 1.346(5) . ?
F28 C66 1.347(5) . ?
B1 C68 1.665(5) . ?
B1 C62 1.643(5) . ?
B1 C80 1.653(5) . ?
F26 C64 1.347(5) . ?
F32 C71 1.342(4) . ?
C68 C69 1.389(5) . ?
C68 C73 1.384(5) . ?
C69 C70 1.374(5) . ?
C70 C71 1.372(6) . ?
C71 C72 1.371(7) . ?
C72 C73 1.382(5) . ?
C67 C62 1.390(5) . ?
C67 C66 1.384(5) . ?
C62 C63 1.384(5) . ?
C63 C64 1.383(5) . ?
C64 C65 1.354(7) . ?
C65 C66 1.373(7) . ?
F44 C81 1.346(4) . ?
F21 C59 1.328(3) . ?
F19 C59 1.328(3) . ?
C51 F18 1.345(7) . ?
C51 F16 1.255(7) . ?
C51 F17 1.357(7) . ?
C51 F18A 1.360(9) . ?
C51 F16A 1.335(11) . ?
C51 F17A 1.228(11) . ?
F20 C59 1.328(3) . ?
Br1 C86 1.898(5) . ?
C81 C82 1.384(5) . ?
C81 C80 1.389(5) . ?
C82 C83 1.369(7) . ?
C83 C84 1.355(7) . ?
C84 C85 1.387(5) . ?
C85 C80 1.388(5) . ?
C91 C86 1.362(7) . ?
C91 C90 1.383(7) . ?
C86 C87 1.369(8) . ?
C87 C88 1.385(10) . ?
C88 C89 1.370(10) . ?
C89 C90 1.347(8) . ?
F9 C44 1.314(7) . ?
F7 C44 1.338(7) . ?
F8 C44 1.296(6) . ?
C59 F21A 1.328(3) . ?
C59 F19A 1.328(3) . ?
C59 F20A 1.328(3) . ?
F5 C36 1.323(5) . ?
F4 C36 1.306(5) . ?
F6 C36 1.339(5) . ?
Br2 C92 1.860(7) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C12 C13 1.383(6) . ?
C12 C1E 1.389(5) . ?
C15 C16 1.383(5) . ?
C16 C1E 1.392(5) . ?
F2 C35 1.319(7) . ?
F1 C35 1.302(7) . ?
C35 F3 1.290(7) . ?
C35 F1A 1.263(7) . ?
C35 F3A 1.302(8) . ?
C35 F2A 1.276(8) . ?
Br3 C98 1.861(8) . ?
C101 C102 1.3900 . ?
C101 C100 1.3900 . ?
C102 C103 1.3900 . ?
C103 C98 1.3900 . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
Br3A C104 1.885(9) . ?
C104 C105 1.3900 . ?
C104 C109 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C108 C109 1.3900 . ?
Br1B C1D 1.805(13) . ?
C1R C11 1.3900 . ?
C1R C1D 1.3900 . ?
C11 C1A 1.3900 . ?
C1A C1B 1.3900 . ?
C1B C1C 1.3900 . ?
C1C C1D 1.3900 . ?
Br4 Br1 2.33(2) 2_566 ?
Br4 C90G 1.881(10) . ?
C91G C92G 1.3900 . ?
C91G C90G 1.3900 . ?
C92G C93G 1.3900 . ?
C93G C94G 1.3900 . ?
C94G C95G 1.3900 . ?
C95G C90G 1.3900 . ?
Br7 C1F 1.771(15) . ?
C1J C1K 1.3900 . ?
C1J C1I 1.3900 . ?
C1K C1F 1.3900 . ?
C1F C1G 1.3900 . ?
C1G C1H 1.3900 . ?
C1H C1I 1.3900 . ?

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
P3 Mn1 P4 70.77(3) . . ?
P2 Mn1 P3 99.62(3) . . ?
P2 Mn1 P4 165.38(4) . . ?
P1 Mn1 P3 164.31(4) . . ?
P1 Mn1 P4 95.65(3) . . ?
P1 Mn1 P2 92.05(4) . . ?
C1 Mn1 P3 99.63(11) . . ?
C1 Mn1 P4 103.85(11) . . ?
C1 Mn1 P2 88.37(11) . . ?
C1 Mn1 P1 91.11(11) . . ?
C37 P3 Mn1 119.55(11) . . ?
C37 P3 C61 103.76(15) . . ?
C29 P3 Mn1 126.71(11) . . ?
C29 P3 C37 101.22(15) . . ?
C29 P3 C61 108.04(14) . . ?
C61 P3 Mn1 94.73(10) . . ?
C45 P4 Mn1 123.67(11) . . ?
C45 P4 C61 99.83(15) . . ?
C53 P4 Mn1 126.28(11) . . ?
C53 P4 C45 100.03(15) . . ?
C53 P4 C61 108.45(14) . . ?
C61 P4 Mn1 94.34(10) . . ?
C23 P2 Mn1 119.59(12) . . ?
C23 P2 C17 101.23(17) . . ?
C23 P2 C2 96.37(16) . . ?
C17 P2 Mn1 123.71(12) . . ?
C17 P2 C2 98.67(18) . . ?
C2 P2 Mn1 112.21(12) . . ?
C5 P1 Mn1 121.91(12) . . ?
C5 P1 C3 100.78(18) . . ?
C5 P1 C1E 103.00(16) . . ?
C3 P1 Mn1 112.80(12) . . ?
C1E P1 Mn1 118.79(12) . . ?
C1E P1 C3 95.00(16) . . ?
C53 C58 C57 120.0(3) . . ?
C50 C45 P4 120.1(3) . . ?
C46 C45 P4 121.0(3) . . ?
C46 C45 C50 118.8(3) . . ?
C38 C37 P3 118.4(3) . . ?
C38 C37 C42 118.6(3) . . ?
C42 C37 P3 123.0(3) . . ?
O16 C1 Mn1 177.0(3) . . ?
C3 N1 C2 112.8(3) . . ?
C4 N1 C2 109.8(3) . . ?
C4 N1 C3 109.6(3) . . ?
C57 C56 C55 118.9(3) . . ?
C55 C54 C53 119.8(3) . . ?
C10 C5 P1 119.4(3) . . ?
C6 C5 P1 123.6(3) . . ?
C6 C5 C10 117.0(4) . . ?
C9 C10 C5 120.9(4) . . ?
C8 C9 C10 120.2(5) . . ?
C7 C8 C9 120.2(4) . . ?
C8 C7 C6 120.6(4) . . ?
C5 C6 C7 121.1(4) . . ?
C56 C55 C54 121.0(3) . . ?
C56 C55 C59 118.0(3) . . ?
C54 C55 C59 121.0(3) . . ?
C33 C34 C29 120.2(3) . . ?
C34 C29 P3 121.6(3) . . ?
C30 C29 P3 119.4(2) . . ?
C30 C29 C34 118.9(3) . . ?
C31 C30 C29 120.3(3) . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 C35 120.3(3) . . ?
C32 C31 C35 119.1(3) . . ?
C33 C32 C31 118.7(3) . . ?
C34 C33 C36 118.0(3) . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 C36 120.7(3) . . ?
C58 C53 P4 120.6(2) . . ?
C58 C53 C54 119.2(3) . . ?
C54 C53 P4 120.2(3) . . ?
C15 C14 C13 119.5(4) . . ?
C27 C28 C23 119.6(4) . . ?
C28 C23 P2 121.4(3) . . ?
C28 C23 C24 118.5(3) . . ?
C24 C23 P2 120.0(3) . . ?
C25 C24 C23 120.6(4) . . ?
C26 C25 C24 120.3(5) . . ?
C27 C26 C25 120.0(4) . . ?
C26 C27 C28 121.0(5) . . ?
C39 C38 C37 120.5(3) . . ?
C41 C42 C37 120.0(3) . . ?
C48 C49 C52 119.5(4) . . ?
C50 C49 C48 120.6(4) . . ?
C50 C49 C52 119.9(4) . . ?
C22 C17 P2 120.4(3) . . ?
C22 C17 C18 118.3(4) . . ?
C18 C17 P2 121.2(3) . . ?
C17 C22 C21 120.6(4) . . ?
C20 C21 C22 120.2(5) . . ?
C21 C20 C19 119.9(4) . . ?
C20 C19 C18 120.4(5) . . ?
C19 C18 C17 120.5(5) . . ?
C58 C57 C60 118.7(3) . . ?
C56 C57 C58 121.0(3) . . ?
C56 C57 C60 120.2(3) . . ?
C47 C48 C49 119.0(4) . . ?
F15 C52 C49 116.3(5) . . ?
F15 C52 F14 102.5(8) . . ?
F15 C52 F13 108.0(8) . . ?
F14 C52 C49 112.6(5) . . ?
F13 C52 C49 111.8(5) . . ?
F13 C52 F14 104.6(10) . . ?
F15A C52 C49 111.5(6) . . ?
F14A C52 C49 110.1(6) . . ?
F14A C52 F15A 102.1(12) . . ?
F13A C52 C49 113.4(6) . . ?
F13A C52 F15A 111.4(10) . . ?
F13A C52 F14A 107.7(12) . . ?
C38 C39 C43 119.7(4) . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 C43 119.6(3) . . ?
N1 C2 P2 112.6(2) . . ?
C48 C47 C46 121.0(4) . . ?
C48 C47 C51 119.2(4) . . ?
C46 C47 C51 119.8(4) . . ?
F23 C60 C57 113.0(3) . . ?
F23 C60 F24 105.0(3) . . ?
F24 C60 C57 111.6(3) . . ?
F22 C60 C57 112.8(3) . . ?
F22 C60 F23 106.4(4) . . ?
F22 C60 F24 107.6(3) . . ?
N1 C3 P1 114.1(2) . . ?
C39 C40 C41 119.2(4) . . ?
C49 C50 C45 120.2(3) . . ?
F11 C43 C39 115.2(9) . . ?
F11 C43 F10 105.2(8) . . ?
F10 C43 C39 107.7(6) . . ?
F12 C43 C39 112.3(6) . . ?
F12 C43 F11 112.4(9) . . ?
F12 C43 F10 102.9(6) . . ?
F11A C43 C39 110.4(5) . . ?
F12A C43 C39 117.7(7) . . ?
F12A C43 F11A 105.6(7) . . ?
F12A C43 F10A 108.5(10) . . ?
F10A C43 C39 111.3(10) . . ?
F10A C43 F11A 102.1(8) . . ?
C45 C46 C47 120.3(3) . . ?
C42 C41 C44 120.7(4) . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 C44 118.4(4) . . ?
F36 C76 C77 119.8(3) . . ?
F36 C76 C75 120.8(3) . . ?
C77 C76 C75 119.4(3) . . ?
F37 C77 C76 120.1(3) . . ?
F37 C77 C78 121.6(3) . . ?
C76 C77 C78 118.3(3) . . ?
F38 C78 C77 120.4(3) . . ?
F38 C78 C79 119.6(3) . . ?
C77 C78 C79 119.9(3) . . ?
F39 C79 C78 114.3(3) . . ?
F39 C79 C74 121.4(3) . . ?
C74 C79 C78 124.4(3) . . ?
C79 C74 C75 112.8(3) . . ?
C79 C74 B1 126.8(3) . . ?
C75 C74 B1 120.3(3) . . ?
F35 C75 C76 115.6(3) . . ?
F35 C75 C74 119.2(3) . . ?
C76 C75 C74 125.3(3) . . ?
C74 B1 C68 113.7(3) . . ?
C62 B1 C74 113.0(3) . . ?
C62 B1 C68 101.8(3) . . ?
C62 B1 C80 114.6(3) . . ?
C80 B1 C74 102.1(3) . . ?
C80 B1 C68 112.2(3) . . ?
C69 C68 B1 118.5(3) . . ?
C73 C68 B1 127.9(3) . . ?
C73 C68 C69 113.2(3) . . ?
F30 C69 C68 119.5(3) . . ?
F30 C69 C70 115.9(3) . . ?
C70 C69 C68 124.5(4) . . ?
F31 C70 C69 120.9(4) . . ?
F31 C70 C71 119.4(3) . . ?
C71 C70 C69 119.6(4) . . ?
F32 C71 C70 120.0(4) . . ?
F32 C71 C72 121.3(4) . . ?
C72 C71 C70 118.6(4) . . ?
F33 C72 C71 119.4(4) . . ?
F33 C72 C73 120.6(4) . . ?
C71 C72 C73 119.9(4) . . ?
F34 C73 C68 120.9(3) . . ?
F34 C73 C72 115.0(3) . . ?
C72 C73 C68 124.0(4) . . ?
F29 C67 C62 119.2(3) . . ?
F29 C67 C66 116.4(3) . . ?
C66 C67 C62 124.4(4) . . ?
C67 C62 B1 118.9(3) . . ?
C63 C62 B1 127.9(3) . . ?
C63 C62 C67 113.1(3) . . ?
F25 C63 C62 121.1(3) . . ?
F25 C63 C64 115.0(3) . . ?
C64 C63 C62 123.9(4) . . ?
F26 C64 C63 119.6(4) . . ?
F26 C64 C65 120.0(4) . . ?
C65 C64 C63 120.4(4) . . ?
F27 C65 C64 121.0(5) . . ?
F27 C65 C66 120.1(5) . . ?
C64 C65 C66 118.9(4) . . ?
F28 C66 C67 120.2(4) . . ?
F28 C66 C65 120.5(4) . . ?
C65 C66 C67 119.3(4) . . ?
F18 C51 C47 112.5(5) . . ?
F18 C51 F17 98.9(6) . . ?
F16 C51 C47 115.1(6) . . ?
F16 C51 F18 111.2(6) . . ?
F16 C51 F17 106.1(6) . . ?
F17 C51 C47 111.7(4) . . ?
F18A C51 C47 111.3(6) . . ?
F16A C51 C47 109.6(7) . . ?
F16A C51 F18A 100.7(8) . . ?
F17A C51 C47 116.3(8) . . ?
F17A C51 F18A 108.5(9) . . ?
F17A C51 F16A 109.3(9) . . ?
F44 C81 C82 117.0(3) . . ?
F44 C81 C80 119.3(3) . . ?
C82 C81 C80 123.7(4) . . ?
F43 C82 C81 120.3(4) . . ?
F43 C82 C83 120.2(4) . . ?
C83 C82 C81 119.5(4) . . ?
F42 C83 C82 120.2(4) . . ?
F42 C83 C84 120.1(4) . . ?
C84 C83 C82 119.7(4) . . ?
F41 C84 C83 120.1(4) . . ?
F41 C84 C85 120.3(4) . . ?
C83 C84 C85 119.6(4) . . ?
F40 C85 C84 114.9(3) . . ?
F40 C85 C80 121.3(3) . . ?
C84 C85 C80 123.8(4) . . ?
C81 C80 B1 119.8(3) . . ?
C85 C80 B1 126.1(3) . . ?
C85 C80 C81 113.8(3) . . ?
C86 C91 C90 119.2(5) . . ?
C91 C86 Br1 119.8(4) . . ?
C91 C86 C87 122.0(5) . . ?
C87 C86 Br1 118.1(4) . . ?
C86 C87 C88 117.2(6) . . ?
C89 C88 C87 121.3(6) . . ?
C90 C89 C88 120.0(6) . . ?
C89 C90 C91 120.1(5) . . ?
P3 C61 P4 89.58(14) . . ?
F9 C44 C41 111.8(5) . . ?
F9 C44 F7 103.6(4) . . ?
F7 C44 C41 110.4(4) . . ?
F8 C44 C41 113.7(4) . . ?
F8 C44 F9 110.4(5) . . ?
F8 C44 F7 106.3(5) . . ?
F21 C59 C55 119.0(9) . . ?
F21 C59 F19 106.3(8) . . ?
F21 C59 F20 105.7(10) . . ?
F19 C59 C55 114.6(7) . . ?
F19 C59 F20 102.9(8) . . ?
F20 C59 C55 106.9(10) . . ?
F21A C59 C55 111.2(5) . . ?
F19A C59 C55 113.5(6) . . ?
F19A C59 F21A 107.5(6) . . ?
F20A C59 C55 111.0(5) . . ?
F20A C59 F21A 106.4(6) . . ?
F20A C59 F19A 106.8(6) . . ?
F5 C36 C33 112.5(3) . . ?
F5 C36 F6 105.6(3) . . ?
F4 C36 C33 111.6(3) . . ?
F4 C36 F5 108.0(3) . . ?
F4 C36 F6 106.3(4) . . ?
F6 C36 C33 112.4(3) . . ?
C93 C92 Br2 118.8(7) . . ?
C93 C92 C97 120.0 . . ?
C97 C92 Br2 121.2(7) . . ?
C94 C93 C92 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C96 C97 C92 120.0 . . ?
C13 C12 C1E 120.2(4) . . ?
C14 C15 C16 120.4(4) . . ?
C15 C16 C1E 120.5(3) . . ?
C14 C13 C12 120.7(4) . . ?
F2 C35 C31 112.2(4) . . ?
F1 C35 C31 114.3(4) . . ?
F1 C35 F2 102.8(8) . . ?
F3 C35 C31 115.8(4) . . ?
F3 C35 F2 106.5(7) . . ?
F3 C35 F1 104.0(7) . . ?
F1A C35 C31 113.2(4) . . ?
F1A C35 F3A 103.5(7) . . ?
F1A C35 F2A 112.0(8) . . ?
F3A C35 C31 108.3(5) . . ?
F2A C35 C31 111.7(5) . . ?
F2A C35 F3A 107.6(9) . . ?
C102 C101 C100 120.0 . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C98 120.0 . . ?
C103 C98 Br3 125.5(8) . . ?
C99 C98 Br3 114.5(8) . . ?
C99 C98 C103 120.0 . . ?
C100 C99 C98 120.0 . . ?
C99 C100 C101 120.0 . . ?
C105 C104 Br3A 118.8(8) . . ?
C105 C104 C109 120.0 . . ?
C109 C104 Br3A 121.1(8) . . ?
C104 C105 C106 120.0 . . ?
C107 C106 C105 120.0 . . ?
C108 C107 C106 120.0 . . ?
C107 C108 C109 120.0 . . ?
C108 C109 C104 120.0 . . ?
C11 C1R C1D 120.0 . . ?
C1R C11 C1A 120.0 . . ?
C11 C1A C1B 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1R C1D Br1B 124.2(12) . . ?
C1C C1D Br1B 114.8(12) . . ?
C1C C1D C1R 120.0 . . ?
C12 C1E P1 123.2(3) . . ?
C12 C1E C16 118.6(3) . . ?
C16 C1E P1 118.1(3) . . ?
C90G Br4 Br1 137.4(8) . 2_566 ?
C92G C91G C90G 120.0 . . ?
C91G C92G C93G 120.0 . . ?
C94G C93G C92G 120.0 . . ?
C93G C94G C95G 120.0 . . ?
C90G C95G C94G 120.0 . . ?
C91G C90G Br4 117.8(7) . . ?
C95G C90G Br4 122.2(7) . . ?
C95G C90G C91G 120.0 . . ?
C1K C1J C1I 120.0 . . ?
C1F C1K C1J 120.0 . . ?
C1K C1F Br7 117.3(7) . . ?
C1K C1F C1G 120.0 . . ?
C1G C1F Br7 122.7(7) . . ?
C1F C1G C1H 120.0 . . ?
C1I C1H C1G 120.0 . . ?
C1H C1I C1J 120.0 . . ?

_database_code_depnum_ccdc_archive 'CCDC 1008340'
