#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:49:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178979 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/02/4120277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4120277
loop_
_publ_author_name
'Elliott B. Hulley'
'Kevin D. Welch'
'Aaron M. Appel'
'Daniel L. DuBois'
'R. Morris Bullock'
_publ_section_title
;
 Rapid, Reversible Heterolytic Cleavage of Bound H2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11736
_journal_page_last               11739
_journal_paper_doi               10.1021/ja405755j
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
;
C64 H48 F24 Mn N2 O P4, C32 H12 B F24, 1.35(C H2 Cl2), 
C0.64 H1.27 Cl1.31, C0.17 Cl0.34
;
_chemical_formula_sum            'C98.15 H63.96 B Cl4.34 F48 Mn N2 O P4'
_chemical_formula_weight         2542.98
_chemical_name_systematic        endo-(P2N2H)MnH(CO)(bppm)[BArF]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2013-06-06
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3703(4)
_cell_length_b                   15.5253(4)
_cell_length_c                   41.7760(10)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.38
_cell_volume                     10429.4(4)
_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
;
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.985
_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_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            45805
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         1.749
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             5083
_exptl_crystal_preparation       'placed in oil'
_exptl_crystal_recrystallization_method 'from CH2Cl2/pentane at 1.4 atm H2'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1547
_refine_ls_number_reflns         18188
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0743
_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)+(0.0563P)²+45.1190P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14002
_reflns_number_total             18188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja405755j_si_004.cif
_cod_data_source_block           eh010_0m_weak
_cod_database_code               4120277
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. others
 Fixed Sof: F29(0.6952) F30(0.6952) F(0.6952) H75A(0.3462) H75(0.6538)
 C45B(0.3462) H45A(0.3462) H45B(0.3462) C46A(0.6538) C47A(0.6538) H47A(0.6538)
 C48A(0.6538) H48A(0.6538) C49A(0.6538) H49A(0.6538) C50A(0.6538) H50A(0.6538)
 C51A(0.6538) H51A(0.6538) Cl1(0.3462) Cl3(0.3462) C52B(0.3462) H52C(0.3462)
 H52D(0.3462) C50B(0.3462) H50B(0.3462) C51B(0.3462) H51B(0.3462) C46B(0.3462)
 C47B(0.3462) H47B(0.3462) C48B(0.3462) H48B(0.3462) C49B(0.3462) H49B(0.3462)
 Cl(0.6538) C52A(0.6357) H52A(0.6357) H52B(0.6357) C45A(0.6538) H45C(0.6538)
 H45D(0.6538) Cl0A(0.6538) F2AA(0.3048) F1AA(0.3048) F0AA(0.3048)
 Fixed Uiso: H55(0.062) H97A(0.1) H97B(0.1) H86(0.036) H66(0.042) H76(0.032)
 H74(0.036) H82(0.036) H84(0.043) H90(0.043) H92(0.044) H94(0.033) H68(0.047)
 H70(0.039) H78(0.031) H31(0.03) H29(0.051) H27(0.045) H2A(0.022) H2B(0.022)
 H45(0.027) H6(0.033) H4(0.026) H11(0.028) H13(0.04) H15(0.027) H23(0.042)
 H21(0.04) H19(0.03) H60(0.037) H61(0.05) H62(0.049) H63(0.047) H64(0.038)
 H37A(0.035) H37B(0.035) H75A(0.034) H75(0.034) H45A(0.042) H45B(0.042)
 H36A(0.032) H36B(0.032) H35A(0.027) H35B(0.027) H34A(0.027) H34B(0.027)
 H38A(0.034) H38B(0.034) H44(0.036) H43(0.042) H42(0.052) H41(0.058) H40(0.047)
 H58(0.043) H57(0.062) H56(0.064) H54(0.045) H47A(0.053) H48A(0.089)
 H49A(0.073) H50A(0.089) H51A(0.051) H52C(0.095) H52D(0.095) H50B(0.073)
 H51B(0.065) H47B(0.056) H48B(0.073) H49B(0.095) H52A(0.073) H52B(0.073)
 H45C(0.042) H45D(0.042)
 Fixed X: H55(0.7252) H97A(0.1341) H97B(0.142) H86(-0.0091) H66(0.1785) H76(-
 0.0222) H74(0.141) H82(0.0242) H84(-0.0711) H90(0.1406) H92(-0.0431) H94(-
 0.0944) H68(0.3889) H70(0.1702) H78(-0.0849) H31(0.4278) H29(0.6481)
 H27(0.6301) H2A(0.3602) H2B(0.3379) H45(0.1241) H6(-0.0217) H4(0.2288)
 H11(0.2411) H13(0.2354) H15(0.3018) H23(0.5206) H21(0.6161) H19(0.5054)
 H60(0.2156) H61(0.0715) H62(-0.0197) H63(0.0292) H64(0.1712) H37A(0.3279)
 H37B(0.3716) H75A(0.4434) H75(0.4396) H45A(0.4379) H45B(0.5316) H36A(0.5147)
 H36B(0.569) H35A(0.4479) H35B(0.5206) H34A(0.2826) H34B(0.3083) H38A(0.4618)
 H38B(0.3783) H44(0.2661) H43(0.1921) H42(0.2381) H41(0.3572) H40(0.4311)
 H58(0.6254) H57(0.7565) H56(0.8049) H54(0.5958) H47A(0.4952) H48A(0.6164)
 H49A(0.7439) H50A(0.7501) H51A(0.6288) H52C(0.7258) H52D(0.7312) H50B(0.3902)
 H51B(0.3749) H47B(0.6107) H48B(0.626) H49B(0.5158) H52A(0.5682) H52B(0.5171)
 H45C(0.4278) H45D(0.483)
 Fixed Y: H55(0.2061) H97A(0.3445) H97B(0.3104) H86(0.5086) H66(0.4833)
 H76(0.6366) H74(0.6336) H82(0.3912) H84(0.2579) H90(0.6995) H92(0.8286)
 H94(0.6094) H68(0.485) H70(0.5627) H78(0.5265) H31(0.6357) H29(0.7612)
 H27(0.528) H2A(0.5922) H2B(0.5051) H45(0.5329) H6(0.4138) H4(0.3924)
 H11(0.6649) H13(0.7843) H15(0.5337) H23(0.5701) H21(0.3922) H19(0.3172)
 H60(0.4293) H61(0.4516) H62(0.3703) H63(0.2686) H64(0.2457) H37A(0.3575)
 H37B(0.2655) H75A(0.4234) H75(0.4154) H45A(0.4205) H45B(0.4126) H36A(0.2553)
 H36B(0.3401) H35A(0.1727) H35B(0.1545) H34A(0.1702) H34B(0.1822) H38A(0.045)
 H38B(0.0433) H44(-0.0253) H43(-0.0736) H42(-0.0372) H41(0.045) H40(0.0922)
 H58(0.425) H57(0.4369) H56(0.3264) H54(0.1908) H47A(0.5622) H48A(0.6426)
 H49A(0.5919) H50A(0.4607) H51A(0.3803) H52C(0.6077) H52D(0.5151) H50B(0.1873)
 H51B(0.3096) H47B(0.2797) H48B(0.1574) H49B(0.1111) H52A(0.1741) H52B(0.0981)
 H45C(0.4502) H45D(0.3685)
 Fixed Z: H55(0.8235) H97A(0.5446) H97B(0.5812) H86(0.5512) H66(0.6652)
 H76(0.7318) H74(0.6703) H82(0.6386) H84(0.5567) H90(0.597) H92(0.5381)
 H94(0.5824) H68(0.6276) H70(0.5731) H78(0.6425) H31(0.8504) H29(0.8678)
 H27(0.8248) H2A(0.795) H2B(0.7735) H45(0.8309) H6(0.7553) H4(0.7678)
 H11(0.8079) H13(0.8937) H15(0.8924) H23(0.7686) H21(0.7154) H19(0.7898)
 H60(0.9103) H61(0.9044) H62(0.8674) H63(0.8356) H64(0.8406) H37A(0.9341)
 H37B(0.9326) H75A(0.9156) H75(0.9112) H45A(0.9704) H45B(0.9656) H36A(0.9261)
 H36B(0.9236) H35A(0.8444) H35B(0.875) H34A(0.8853) H34B(0.8504) H38A(0.8949)
 H38B(0.8679) H44(0.8838) H43(0.923) H42(0.9773) H41(0.9925) H40(0.9535)
 H58(0.8814) H57(0.8671) H56(0.838) H54(0.8387) H47A(0.9327) H48A(0.9335)
 H49A(0.9622) H50A(0.9902) H51A(0.9894) H52C(0.953) H52D(0.9364) H50B(1.0304)
 H51B(0.9972) H47B(0.9821) H48B(1.0154) H49B(1.0395) H52A(1.0458) H52B(1.0251)
 H45C(0.9636) H45D(0.9776)
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.859
_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
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.39068(4) 0.39045(4) 0.84771(2) 0.01780(16) Uani 1 1 d D . . . .
P1 P 0.45469(7) 0.47818(7) 0.81720(3) 0.0179(2) Uani 1 1 d . . . . .
P2 P 0.29528(7) 0.48902(7) 0.82552(3) 0.0166(2) Uani 1 1 d . . . . .
P3 P 0.31960(7) 0.31555(8) 0.87841(3) 0.0198(3) Uani 1 1 d . . . . .
P4 P 0.49226(7) 0.30370(8) 0.87078(3) 0.0196(3) Uani 1 1 d . . . . .
F9AA F 0.2918(8) 0.406(2) 0.7007(4) 0.111(10) Uani 0.58(4) 1 d . . P A 1
F8AA F 0.3979(11) 0.3951(9) 0.6806(3) 0.066(5) Uani 0.58(4) 1 d . . P A 1
F3AA F 0.1021(3) 0.8674(4) 0.52967(11) 0.109(2) Uani 1 1 d . . . . .
F4AA F 0.1964(3) 0.8120(3) 0.56587(13) 0.0874(15) Uani 1 1 d . . . . .
F6 F -0.0705(2) 0.1714(3) 0.60614(11) 0.0688(11) Uani 1 1 d . . . . .
F7 F -0.0984(2) 0.4542(3) 0.49953(8) 0.0556(10) Uani 1 1 d . . . . .
F8 F -0.1240(3) 0.3207(3) 0.50198(9) 0.0810(14) Uani 1 1 d . . . . .
F9 F -0.22240(18) 0.7008(2) 0.56190(8) 0.0437(8) Uani 1 1 d . . . . .
F10 F -0.1943(2) 0.8037(2) 0.53156(9) 0.0561(9) Uani 1 1 d . . . . .
F11 F -0.1877(2) 0.6728(2) 0.51601(7) 0.0472(9) Uani 1 1 d . . . . .
F12 F 0.1170(3) 0.9089(3) 0.57903(11) 0.0747(12) Uani 1 1 d . . . . .
F13 F 0.2796(2) 0.5427(4) 0.54024(8) 0.0804(15) Uani 1 1 d . . . . .
F14 F 0.3927(2) 0.4962(3) 0.56769(10) 0.0814(14) Uani 1 1 d . . . . .
F15 F 0.3599(3) 0.6258(3) 0.57143(11) 0.0881(15) Uani 1 1 d . . . . .
F16 F 0.1466(4) 0.7590(3) 0.72375(13) 0.138(3) Uani 1 1 d . . . . .
F17 F 0.1176(3) 0.6746(3) 0.75940(9) 0.0821(15) Uani 1 1 d . . . . .
F18 F 0.2074(3) 0.6438(4) 0.73338(13) 0.111(2) Uani 1 1 d . . . . .
F19 F -0.17796(19) 0.6297(2) 0.71032(8) 0.0460(9) Uani 1 1 d . . . . .
C73 C 0.0328(3) 0.5734(3) 0.65076(11) 0.0263(11) Uani 1 1 d . . . . .
F20 F 0.7727(2) 0.7242(3) 0.84621(18) 0.118(2) Uani 1 1 d . . . . .
F21 F 0.7642(3) 0.6026(5) 0.8242(2) 0.157(3) Uani 1 1 d . . . . .
F22 F 0.7854(3) 0.6085(4) 0.87393(19) 0.127(2) Uani 1 1 d . . . . .
F23 F 0.5444(2) 0.8339(3) 0.89366(11) 0.0723(13) Uani 1 1 d . . . . .
F24 F 0.4393(3) 0.7556(3) 0.89367(13) 0.0968(18) Uani 1 1 d . . . . .
F25 F 0.4477(3) 0.8300(3) 0.85258(12) 0.1005(18) Uani 1 1 d . . . . .
F26 F -0.02136(19) 0.5445(2) 0.83478(8) 0.0447(8) Uani 1 1 d . . . . .
F27 F -0.0944(2) 0.4531(3) 0.80407(10) 0.0629(11) Uani 1 1 d . . . . .
F28 F -0.0696(2) 0.5758(3) 0.78513(9) 0.0657(12) Uani 1 1 d . . . . .
F29 F 0.0306(6) 0.2848(7) 0.7253(2) 0.073(3) Uani 0.6952 1 d . . P B 1
F30 F 0.0837(10) 0.3831(5) 0.70121(15) 0.082(3) Uani 0.6952 1 d . . P B 1
F31 F 0.3563(3) 0.6367(4) 0.94769(9) 0.112(2) Uani 1 1 d . . . . .
F32 F 0.2578(3) 0.7230(3) 0.94776(9) 0.0866(15) Uani 1 1 d . . . . .
F33 F 0.2333(5) 0.5924(4) 0.94290(10) 0.127(3) Uani 1 1 d . . . . .
F34 F 0.1689(4) 0.8073(2) 0.80131(10) 0.112(2) Uani 1 1 d . . . . .
F35 F 0.2780(2) 0.8669(2) 0.82823(11) 0.0662(12) Uani 1 1 d . . . . .
F36 F 0.1659(2) 0.8695(2) 0.84572(10) 0.0549(10) Uani 1 1 d . . . . .
F37 F 0.5535(3) 0.6259(2) 0.71466(10) 0.0696(12) Uani 1 1 d . . . . .
F38 F 0.6726(4) 0.6078(4) 0.74314(16) 0.124(2) Uani 1 1 d . . . . .
F39 F 0.6417(3) 0.5428(3) 0.69907(11) 0.0753(13) Uani 1 1 d . . . . .
F40 F 0.5893(2) 0.1981(2) 0.76703(9) 0.0565(10) Uani 1 1 d . . . . .
F41 F 0.5071(3) 0.2209(3) 0.72277(10) 0.0870(15) Uani 1 1 d . . . . .
F42 F 0.6361(4) 0.2428(3) 0.72594(15) 0.116(2) Uani 1 1 d . . . . .
C55 C 0.7050(4) 0.2505(5) 0.83557(16) 0.0516(17) Uani 1 1 d . . . . .
H55 H 0.7252 0.2061 0.8235 0.062 Uiso 1 1 calc R U . . .
O O 0.3350(2) 0.2742(2) 0.79240(9) 0.0344(8) Uani 1 1 d . . . . .
Cl2S Cl 0.11743(13) 0.19973(17) 0.54538(6) 0.0912(7) Uani 1 1 d . . . . .
C97 C 0.1584(5) 0.2987(6) 0.5600(2) 0.083(3) Uani 1 1 d . . . . .
H97A H 0.1341 0.3445 0.5446 0.100 Uiso 1 1 calc R U . . .
H97B H 0.1420 0.3104 0.5812 0.100 Uiso 1 1 calc R U . . .
C86 C -0.0131(3) 0.4593(4) 0.56426(12) 0.0302(12) Uani 1 1 d . . . . .
H86 H -0.0091 0.5086 0.5512 0.036 Uiso 1 1 calc R U . . .
F F 0.1601(5) 0.2891(8) 0.7274(3) 0.078(3) Uani 0.6952 1 d . . P B 1
C67 C 0.2901(3) 0.4803(4) 0.65062(13) 0.0365(13) Uani 1 1 d . . . . .
C66 C 0.2052(3) 0.4967(4) 0.64751(13) 0.0350(13) Uani 1 1 d . . . . .
H66 H 0.1785 0.4833 0.6652 0.042 Uiso 1 1 calc R U . . .
C65 C 0.1579(3) 0.5321(3) 0.61914(12) 0.0307(12) Uani 1 1 d . . . . .
C81 C 0.0123(3) 0.4655(3) 0.59783(12) 0.0275(11) Uani 1 1 d . . . . .
C85 C -0.0441(3) 0.3827(4) 0.54918(12) 0.0317(12) Uani 1 1 d . . . . .
C88 C -0.0676(4) 0.3801(4) 0.51259(14) 0.0443(15) Uani 1 1 d . . . . .
C79 C -0.1503(3) 0.5628(3) 0.69514(12) 0.0274(11) Uani 1 1 d . . . . .
C77 C -0.0658(3) 0.5803(3) 0.68789(11) 0.0237(10) Uani 1 1 d . . . . .
C76 C -0.0084(3) 0.6208(3) 0.71152(12) 0.0263(11) Uani 1 1 d . . . . .
H76 H -0.0222 0.6366 0.7318 0.032 Uiso 1 1 calc R U . . .
C75 C 0.0693(3) 0.6378(3) 0.70482(12) 0.0291(11) Uani 1 1 d . . . . .
C74 C 0.0883(3) 0.6173(4) 0.67479(12) 0.0300(12) Uani 1 1 d . . . . .
H74 H 0.1410 0.6336 0.6703 0.036 Uiso 1 1 calc R U . . .
C82 C 0.0072(3) 0.3901(3) 0.61556(13) 0.0299(12) Uani 1 1 d . . . . .
H82 H 0.0242 0.3912 0.6386 0.036 Uiso 1 1 calc R U . . .
C83 C -0.0223(3) 0.3127(3) 0.60039(13) 0.0323(12) Uani 1 1 d . . . . .
C87 C -0.0183(3) 0.2322(4) 0.62019(15) 0.0410(14) Uani 1 1 d . . . . .
C84 C -0.0493(3) 0.3097(4) 0.56707(13) 0.0354(13) Uani 1 1 d . . . . .
H84 H -0.0711 0.2579 0.5567 0.043 Uiso 1 1 calc R U . . .
C89 C 0.0296(3) 0.6376(3) 0.59270(11) 0.0283(11) Uani 1 1 d . . . . .
C90 C 0.0837(3) 0.7028(4) 0.58684(13) 0.0360(13) Uani 1 1 d . . . . .
H90 H 0.1406 0.6995 0.5970 0.043 Uiso 1 1 calc R U . . .
C91 C 0.0567(4) 0.7726(4) 0.56649(13) 0.0394(14) Uani 1 1 d . . . . .
C92 C -0.0251(4) 0.7814(4) 0.55206(13) 0.0369(13) Uani 1 1 d . . . . .
H92 H -0.0431 0.8286 0.5381 0.044 Uiso 1 1 calc R U . . .
C93 C -0.0812(3) 0.7193(3) 0.55839(12) 0.0315(12) Uani 1 1 d . . . . .
C94 C -0.0545(3) 0.6503(3) 0.57824(12) 0.0277(11) Uani 1 1 d . . . . .
H94 H -0.0944 0.6094 0.5824 0.033 Uiso 1 1 calc R U . . .
C96 C -0.1705(3) 0.7242(4) 0.54200(13) 0.0360(13) Uani 1 1 d . . . . .
C95 C 0.1178(5) 0.8395(5) 0.56037(17) 0.063(2) Uani 1 1 d . . . . .
C68 C 0.3309(3) 0.4957(4) 0.62533(13) 0.0391(14) Uani 1 1 d . . . . .
H68 H 0.3889 0.4850 0.6276 0.047 Uiso 1 1 calc R U . . .
F4 F -0.0379(3) 0.2439(3) 0.64932(10) 0.0668(11) Uani 1 1 d . . . . .
F5 F 0.0558(2) 0.1971(3) 0.62445(13) 0.0838(15) Uani 1 1 d . . . . .
C69 C 0.2851(3) 0.5274(4) 0.59634(13) 0.0348(13) Uani 1 1 d . . . . .
C72 C 0.3274(3) 0.5466(5) 0.56871(15) 0.0499(17) Uani 1 1 d . . . . .
C70 C 0.2005(3) 0.5433(4) 0.59345(12) 0.0321(12) Uani 1 1 d . . . . .
H70 H 0.1702 0.5627 0.5731 0.039 Uiso 1 1 calc R U . . .
C78 C -0.0448(3) 0.5558(3) 0.65807(11) 0.0256(11) Uani 1 1 d . . . . .
H78 H -0.0849 0.5265 0.6425 0.031 Uiso 1 1 calc R U . . .
F3 F -0.15127(19) 0.4946(2) 0.71465(8) 0.0425(8) Uani 1 1 d . . . . .
C80 C 0.1331(3) 0.6805(4) 0.73006(13) 0.0406(14) Uani 1 1 d . . . . .
B B 0.0580(3) 0.5534(4) 0.61526(13) 0.0280(13) Uani 1 1 d . . . . .
C26 C 0.5197(3) 0.5694(3) 0.83438(11) 0.0247(10) Uani 1 1 d . . . . .
C31 C 0.4850(3) 0.6376(3) 0.84892(11) 0.0254(11) Uani 1 1 d . . . . .
H31 H 0.4278 0.6357 0.8504 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5327(3) 0.7080(3) 0.86124(12) 0.0316(12) Uani 1 1 d . . . . .
C29 C 0.6159(3) 0.7122(4) 0.85976(15) 0.0426(14) Uani 1 1 d . . . . .
H29 H 0.6481 0.7612 0.8678 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6515(3) 0.6445(4) 0.84652(17) 0.0468(16) Uani 1 1 d . . . . .
C32 C 0.7427(4) 0.6458(6) 0.8462(3) 0.084(3) Uani 1 1 d . . . . .
C27 C 0.6041(3) 0.5742(4) 0.83393(14) 0.0373(13) Uani 1 1 d . . . . .
H27 H 0.6301 0.5280 0.8248 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4919(4) 0.7815(4) 0.87517(16) 0.0451(15) Uani 1 1 d . . . . .
C2 C 0.3570(3) 0.5286(3) 0.79568(11) 0.0179(9) Uani 1 1 d . . . . .
H2A H 0.3602 0.5922 0.7950 0.022 Uiso 1 1 calc R U . . .
H2B H 0.3379 0.5051 0.7735 0.022 Uiso 1 1 calc R U . . .
C3 C 0.1903(3) 0.4668(3) 0.80220(11) 0.0195(10) Uani 1 1 d . . . . .
C45 C 0.1190(3) 0.4977(3) 0.81209(11) 0.0225(10) Uani 1 1 d . . . . .
H45 H 0.1241 0.5329 0.8309 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0411(3) 0.4774(3) 0.79474(12) 0.0239(10) Uani 1 1 d . . . . .
C8 C -0.0358(3) 0.5133(4) 0.80475(13) 0.0327(12) Uani 1 1 d . . . . .
C6 C 0.0321(3) 0.4268(3) 0.76736(12) 0.0277(11) Uani 1 1 d . . . . .
H6 H -0.0217 0.4138 0.7553 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1028(3) 0.3949(3) 0.75746(12) 0.0273(11) Uani 1 1 d . . . . .
C9 C 0.0935(3) 0.3390(4) 0.72764(14) 0.0386(14) Uani 1 1 d . . . . .
C4 C 0.1810(3) 0.4146(3) 0.77472(11) 0.0215(10) Uani 1 1 d . . . . .
H4 H 0.2288 0.3924 0.7678 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2745(3) 0.5873(3) 0.84739(11) 0.0180(9) Uani 1 1 d . . . . .
C11 C 0.2491(3) 0.6632(3) 0.83099(12) 0.0230(10) Uani 1 1 d . . . . .
H11 H 0.2411 0.6649 0.8079 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2354(3) 0.7367(3) 0.84808(12) 0.0287(11) Uani 1 1 d . . . . .
C13 C 0.2452(3) 0.7343(3) 0.88188(13) 0.0332(12) Uani 1 1 d . . . . .
H13 H 0.2354 0.7843 0.8937 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2692(3) 0.6588(3) 0.89777(12) 0.0292(11) Uani 1 1 d . . . . .
C16 C 0.2794(4) 0.6536(4) 0.93416(15) 0.0482(16) Uani 1 1 d . . . . .
C15 C 0.2845(3) 0.5853(3) 0.88084(11) 0.0229(10) Uani 1 1 d . . . . .
H15 H 0.3018 0.5337 0.8924 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2117(4) 0.8193(4) 0.83015(14) 0.0401(14) Uani 1 1 d . . . . .
C18 C 0.5078(3) 0.4468(3) 0.78397(11) 0.0204(10) Uani 1 1 d . . . . .
C23 C 0.5325(3) 0.5116(3) 0.76461(14) 0.0353(13) Uani 1 1 d . . . . .
H23 H 0.5206 0.5701 0.7686 0.042 Uiso 1 1 calc R U . . .
C22 C 0.5740(4) 0.4912(4) 0.73982(14) 0.0396(14) Uani 1 1 d . . . . .
C24 C 0.6033(6) 0.5626(5) 0.7206(2) 0.087(3) Uani 1 1 d . . . . .
C21 C 0.5885(3) 0.4062(4) 0.73277(13) 0.0337(12) Uani 1 1 d . . . . .
H21 H 0.6161 0.3922 0.7154 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5624(3) 0.3424(3) 0.75128(12) 0.0269(11) Uani 1 1 d . . . . .
C25 C 0.5746(4) 0.2513(4) 0.74244(15) 0.0467(16) Uani 1 1 d . . . . .
C19 C 0.5225(3) 0.3621(3) 0.77702(12) 0.0251(11) Uani 1 1 d . . . . .
H19 H 0.5054 0.3172 0.7898 0.030 Uiso 1 1 calc R U . . .
C59 C 0.2089(3) 0.3332(3) 0.87674(12) 0.0239(10) Uani 1 1 d . . . . .
C60 C 0.1782(3) 0.3957(3) 0.89518(13) 0.0307(12) Uani 1 1 d . . . . .
H60 H 0.2156 0.4293 0.9103 0.037 Uiso 1 1 calc R U . . .
C61 C 0.0923(4) 0.4093(4) 0.89161(15) 0.0419(15) Uani 1 1 d . . . . .
H61 H 0.0715 0.4516 0.9044 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0385(3) 0.3614(4) 0.86960(15) 0.0405(14) Uani 1 1 d . . . . .
H62 H -0.0197 0.3703 0.8674 0.049 Uiso 1 1 calc R U . . .
C63 C 0.0672(3) 0.3012(4) 0.85092(15) 0.0388(14) Uani 1 1 d . . . . .
H63 H 0.0292 0.2686 0.8356 0.047 Uiso 1 1 calc R U . . .
C64 C 0.1517(3) 0.2873(3) 0.85409(13) 0.0315(12) Uani 1 1 d . . . . .
H64 H 0.1712 0.2457 0.8406 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3654(3) 0.3238(4) 0.92287(12) 0.0292(11) Uani 1 1 d . . . . .
H37A H 0.3279 0.3575 0.9341 0.035 Uiso 1 1 calc R U . . .
H37B H 0.3716 0.2655 0.9326 0.035 Uiso 1 1 calc R U . . .
N75 N 0.4487(2) 0.3669(3) 0.92728(10) 0.0283(9) Uani 1 1 d . . . . .
H75A H 0.4434 0.4234 0.9156 0.034 Uiso 0.3462 1 calc R U P C 2
H75 H 0.4396 0.4154 0.9112 0.034 Uiso 0.6538 1 calc R U P C 1
C45B C 0.478(3) 0.3812(17) 0.9630(10) 0.035(3) Uani 0.3462 1 d . . P D 2
H45A H 0.4379 0.4205 0.9704 0.042 Uiso 0.3462 1 calc R U P D 2
H45B H 0.5316 0.4126 0.9656 0.042 Uiso 0.3462 1 calc R U P D 2
C36 C 0.5137(3) 0.3134(3) 0.91623(11) 0.0263(11) Uani 1 1 d . . . . .
H36A H 0.5147 0.2553 0.9261 0.032 Uiso 1 1 calc R U . . .
H36B H 0.5690 0.3401 0.9236 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4689(3) 0.1876(3) 0.86752(11) 0.0229(10) Uani 1 1 d . . . . .
H35A H 0.4479 0.1727 0.8444 0.027 Uiso 1 1 calc R U . . .
H35B H 0.5206 0.1545 0.8750 0.027 Uiso 1 1 calc R U . . .
N81 N 0.4068(2) 0.1631(2) 0.88696(9) 0.0235(9) Uani 1 1 d . . . . .
C34 C 0.3237(3) 0.1973(3) 0.87378(12) 0.0229(10) Uani 1 1 d . . . . .
H34A H 0.2826 0.1702 0.8853 0.027 Uiso 1 1 calc R U . . .
H34B H 0.3083 0.1822 0.8504 0.027 Uiso 1 1 calc R U . . .
C38 C 0.4042(3) 0.0674(3) 0.88938(12) 0.0287(11) Uani 1 1 d . . . . .
H38A H 0.4618 0.0450 0.8949 0.034 Uiso 1 1 calc R U . . .
H38B H 0.3783 0.0433 0.8679 0.034 Uiso 1 1 calc R U . . .
C39 C 0.3562(3) 0.0379(3) 0.91471(11) 0.0240(10) Uani 1 1 d . . . . .
C44 C 0.2850(3) -0.0110(3) 0.90601(13) 0.0301(11) Uani 1 1 d . . . . .
H44 H 0.2661 -0.0253 0.8838 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2407(3) -0.0396(3) 0.92925(14) 0.0351(13) Uani 1 1 d . . . . .
H43 H 0.1921 -0.0736 0.9230 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2681(4) -0.0182(4) 0.96119(14) 0.0436(14) Uani 1 1 d . . . . .
H42 H 0.2381 -0.0372 0.9773 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3386(4) 0.0305(4) 0.97025(14) 0.0484(16) Uani 1 1 d . . . . .
H41 H 0.3572 0.0450 0.9925 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3824(4) 0.0585(4) 0.94708(13) 0.0395(14) Uani 1 1 d . . . . .
H40 H 0.4311 0.0922 0.9535 0.047 Uiso 1 1 calc R U . . .
C53 C 0.5973(3) 0.3068(3) 0.86153(12) 0.0259(11) Uani 1 1 d . . . . .
C58 C 0.6457(3) 0.3796(3) 0.86975(14) 0.0356(13) Uani 1 1 d . . . . .
H58 H 0.6254 0.4250 0.8814 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7234(3) 0.3871(4) 0.86118(17) 0.0519(17) Uani 1 1 d . . . . .
H57 H 0.7565 0.4369 0.8671 0.062 Uiso 1 1 calc R U . . .
C56 C 0.7519(4) 0.3216(5) 0.84397(17) 0.0530(17) Uani 1 1 d . . . . .
H56 H 0.8049 0.3264 0.8380 0.064 Uiso 1 1 calc R U . . .
C54 C 0.6277(3) 0.2415(4) 0.84438(14) 0.0375(13) Uani 1 1 d . . . . .
H54 H 0.5958 0.1908 0.8387 0.045 Uiso 1 1 calc R U . . .
C1 C 0.3576(3) 0.3198(3) 0.81423(12) 0.0214(10) Uani 1 1 d . . . . .
C71 C 0.3382(4) 0.4504(5) 0.68242(17) 0.0546(17) Uani 1 1 d . . . . .
F1 F -0.0017(2) 0.3651(3) 0.49868(8) 0.0673(12) Uani 1 1 d . . . . .
F2 F -0.20746(16) 0.5479(2) 0.66856(7) 0.0336(7) Uani 1 1 d . . . . .
Cl1S Cl 0.26580(12) 0.30313(17) 0.56501(5) 0.0867(7) Uani 1 1 d . . . . .
F0BA F 0.3662(18) 0.5179(12) 0.7018(5) 0.117(10) Uani 0.58(4) 1 d . . P A 1
C46A C 0.5506(3) 0.4637(3) 0.96102(14) 0.0308(18) Uani 0.6538 1 d G . P D 1
C47A C 0.5469(3) 0.5416(4) 0.94441(16) 0.044(2) Uani 0.6538 1 d G . P D 1
H47A H 0.4952 0.5622 0.9327 0.053 Uiso 0.6538 1 calc R U P D 1
C48A C 0.6189(5) 0.5894(4) 0.94486(19) 0.074(4) Uani 0.6538 1 d G . P D 1
H48A H 0.6164 0.6426 0.9335 0.089 Uiso 0.6538 1 calc R U P D 1
C49A C 0.6946(4) 0.5592(5) 0.9619(2) 0.061(4) Uani 0.6538 1 d G . P D 1
H49A H 0.7439 0.5919 0.9622 0.073 Uiso 0.6538 1 calc R U P D 1
C50A C 0.6983(3) 0.4813(5) 0.9785(2) 0.074(4) Uani 0.6538 1 d G . P D 1
H50A H 0.7501 0.4607 0.9902 0.089 Uiso 0.6538 1 calc R U P D 1
C51A C 0.6263(4) 0.4336(4) 0.97807(16) 0.042(2) Uani 0.6538 1 d G . P D 1
H51A H 0.6288 0.3803 0.9894 0.051 Uiso 0.6538 1 calc R U P D 1
Cl1 Cl 0.5983(7) 0.5624(6) 0.9283(2) 0.115(3) Uani 0.3462 1 d D . P E 2
Cl3 Cl 0.6976(6) 0.5011(8) 0.9865(3) 0.127(4) Uani 0.3462 1 d D . P E 2
C52B C 0.6988(12) 0.551(2) 0.9494(4) 0.079(7) Uani 0.3462 1 d D . P E 2
H52C H 0.7258 0.6077 0.9530 0.095 Uiso 0.3462 1 calc R U P E 2
H52D H 0.7312 0.5151 0.9364 0.095 Uiso 0.3462 1 calc R U P E 2
C50B C 0.4350(11) 0.2060(13) 1.0206(5) 0.061(5) Uani 0.3462 1 d G U P D 2
H50B H 0.3902 0.1873 1.0304 0.073 Uiso 0.3462 1 calc R U P D 2
C51B C 0.4259(7) 0.2787(10) 1.0009(3) 0.054(5) Uani 0.3462 1 d G U P D 2
H51B H 0.3749 0.3096 0.9972 0.065 Uiso 0.3462 1 calc R U P D 2
C46B C 0.4913(7) 0.3062(7) 0.9865(3) 0.048(5) Uani 0.3462 1 d G U P D 2
C47B C 0.5659(7) 0.2610(9) 0.9919(3) 0.047(4) Uani 0.3462 1 d G U P D 2
H47B H 0.6107 0.2797 0.9821 0.056 Uiso 0.3462 1 calc R U P D 2
C48B C 0.5751(10) 0.1883(9) 1.0117(4) 0.061(5) Uani 0.3462 1 d G U P D 2
H48B H 0.6260 0.1574 1.0154 0.073 Uiso 0.3462 1 calc R U P D 2
C49B C 0.5096(13) 0.1608(11) 1.0260(5) 0.079(7) Uani 0.3462 1 d G U P D 2
H49B H 0.5158 0.1111 1.0395 0.095 Uiso 0.3462 1 calc R U P D 2
Cl Cl 0.58282(18) 0.18019(19) 0.99315(7) 0.0565(7) Uani 0.6538 1 d D . P F 1
C52A C 0.5311(8) 0.1601(10) 1.0248(3) 0.061(4) Uani 0.6357 1 d D . P F 1
H52A H 0.5682 0.1741 1.0458 0.073 Uiso 0.6357 1 calc R U P F 1
H52B H 0.5171 0.0981 1.0251 0.073 Uiso 0.6357 1 calc R U P F 1
C45A C 0.4736(12) 0.4120(7) 0.9599(5) 0.035(3) Uani 0.6538 1 d . . P D 1
H45C H 0.4278 0.4502 0.9636 0.042 Uiso 0.6538 1 calc R U P D 1
H45D H 0.4830 0.3685 0.9776 0.042 Uiso 0.6538 1 calc R U P D 1
Cl0A Cl 0.4408(3) 0.2205(3) 1.02121(13) 0.0938(15) Uani 0.6538 1 d D . P F 1
F2AA F 0.1525(16) 0.353(2) 0.7114(6) 0.094(7) Uani 0.3048 1 d . . P B 2
F1AA F 0.089(3) 0.2649(10) 0.7330(5) 0.106(10) Uani 0.3048 1 d . . P B 2
F0AA F 0.0248(15) 0.365(2) 0.7061(5) 0.103(9) Uani 0.3048 1 d . . P B 2
F7AA F 0.4202(10) 0.452(4) 0.6828(6) 0.15(2) Uani 0.42(4) 1 d . . P A 2
F5AA F 0.319(3) 0.3722(15) 0.6876(8) 0.136(16) Uani 0.42(4) 1 d . . P A 2
F6AA F 0.330(3) 0.486(2) 0.7065(5) 0.104(12) Uani 0.42(4) 1 d . . P A 2
Cl1A Cl 0.0591(9) 0.5032(8) 0.9775(3) 0.183(8) Uani 0.345(10) 1 d D . P . .
C98 C 0.029(3) 0.465(3) 1.0113(10) 0.085(15) Uiso 0.172(5) 1 d D . P . .
H1 H 0.424(2) 0.459(2) 0.8794(8) 0.014(11) Uiso 1 1 d D . . G 1
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'
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
P1 Mn1 P2 73.58(4) . .
P3 Mn1 P1 174.15(5) . .
P3 Mn1 P2 101.28(5) . .
P4 Mn1 P1 102.87(5) . .
P4 Mn1 P2 174.74(6) . .
P4 Mn1 P3 82.06(5) . .
C1 Mn1 P1 91.92(15) . .
C1 Mn1 P2 90.57(15) . .
C1 Mn1 P3 90.89(15) . .
C1 Mn1 P4 93.45(15) . .
C26 P1 Mn1 122.84(16) . .
C26 P1 C2 104.4(2) . .
C26 P1 C18 100.3(2) . .
C2 P1 Mn1 94.54(14) . .
C18 P1 Mn1 127.12(16) . .
C18 P1 C2 103.5(2) . .
C2 P2 Mn1 94.51(14) . .
C3 P2 Mn1 126.53(15) . .
C3 P2 C2 106.2(2) . .
C10 P2 Mn1 122.37(15) . .
C10 P2 C2 103.5(2) . .
C10 P2 C3 100.2(2) . .
C59 P3 Mn1 121.70(15) . .
C59 P3 C37 103.8(2) . .
C59 P3 C34 101.6(2) . .
C37 P3 Mn1 112.45(16) . .
C34 P3 Mn1 115.30(16) . .
C34 P3 C37 99.0(2) . .
C36 P4 Mn1 112.06(16) . .
C35 P4 Mn1 115.71(16) . .
C35 P4 C36 98.7(2) . .
C53 P4 Mn1 123.37(16) . .
C53 P4 C36 101.9(2) . .
C53 P4 C35 101.5(2) . .
C74 C73 B 120.0(4) . .
C78 C73 C74 115.9(4) . .
C78 C73 B 123.9(4) . .
C56 C55 C54 120.9(6) . .
Cl1S C97 Cl2S 113.1(5) . .
C81 C86 C85 122.0(5) . .
C66 C67 C71 119.5(5) . .
C68 C67 C66 121.1(5) . .
C68 C67 C71 119.3(5) . .
C67 C66 C65 122.2(5) . .
C66 C65 B 122.9(4) . .
C70 C65 C66 115.1(5) . .
C70 C65 B 121.9(5) . .
C86 C81 C82 116.1(5) . .
C86 C81 B 121.7(5) . .
C82 C81 B 121.6(4) . .
C86 C85 C88 118.9(5) . .
C84 C85 C86 120.9(5) . .
C84 C85 C88 120.1(5) . .
F7 C88 C85 113.5(5) . .
F7 C88 F1 104.3(5) . .
F8 C88 F7 106.2(5) . .
F8 C88 C85 112.9(5) . .
F8 C88 F1 107.5(5) . .
F1 C88 C85 111.8(5) . .
F19 C79 C77 111.3(4) . .
F3 C79 F19 106.3(4) . .
F3 C79 C77 112.6(4) . .
F2 C79 F19 106.4(4) . .
F2 C79 C77 113.3(4) . .
F2 C79 F3 106.5(4) . .
C76 C77 C79 118.0(4) . .
C76 C77 C78 120.8(4) . .
C78 C77 C79 121.3(4) . .
C75 C76 C77 118.1(4) . .
C76 C75 C74 120.8(4) . .
C76 C75 C80 119.4(5) . .
C74 C75 C80 119.8(4) . .
C75 C74 C73 122.4(4) . .
C81 C82 C83 121.9(5) . .
C82 C83 C87 119.4(5) . .
C84 C83 C82 120.2(5) . .
C84 C83 C87 120.2(5) . .
F6 C87 C83 113.0(5) . .
F4 C87 F6 104.7(5) . .
F4 C87 C83 113.6(5) . .
F5 C87 F6 105.4(5) . .
F5 C87 C83 111.5(5) . .
F5 C87 F4 108.0(5) . .
C85 C84 C83 118.8(5) . .
C90 C89 C94 115.2(5) . .
C90 C89 B 124.2(5) . .
C94 C89 B 120.7(4) . .
C89 C90 C91 122.0(5) . .
C90 C91 C95 119.8(6) . .
C92 C91 C90 121.2(5) . .
C92 C91 C95 119.1(6) . .
C91 C92 C93 118.3(5) . .
C92 C93 C96 120.1(5) . .
C94 C93 C92 120.5(5) . .
C94 C93 C96 119.2(5) . .
C93 C94 C89 122.8(5) . .
F9 C96 C93 112.3(4) . .
F10 C96 F9 105.7(4) . .
F10 C96 C93 113.2(5) . .
F11 C96 F9 106.2(5) . .
F11 C96 F10 106.3(4) . .
F11 C96 C93 112.5(4) . .
F3AA C95 F4AA 106.0(6) . .
F3AA C95 C91 112.0(6) . .
F4AA C95 C91 113.7(7) . .
F12 C95 F3AA 106.2(7) . .
F12 C95 F4AA 105.9(6) . .
F12 C95 C91 112.4(6) . .
C67 C68 C69 118.1(5) . .
C68 C69 C72 119.6(5) . .
C70 C69 C68 120.4(5) . .
C70 C69 C72 120.0(5) . .
F13 C72 F14 107.1(5) . .
F13 C72 F15 106.4(6) . .
F13 C72 C69 114.5(5) . .
F14 C72 F15 103.6(5) . .
F14 C72 C69 113.7(6) . .
F15 C72 C69 110.8(5) . .
C69 C70 C65 122.9(5) . .
C73 C78 C77 121.9(4) . .
F16 C80 F17 109.5(6) . .
F16 C80 F18 103.9(6) . .
F16 C80 C75 113.8(5) . .
F17 C80 F18 102.0(5) . .
F17 C80 C75 113.6(5) . .
F18 C80 C75 112.9(5) . .
C73 B C65 111.2(4) . .
C73 B C81 112.5(4) . .
C65 B C81 103.7(4) . .
C89 B C73 106.1(4) . .
C89 B C65 112.9(4) . .
C89 B C81 110.5(4) . .
C31 C26 P1 120.2(3) . .
C27 C26 P1 122.8(4) . .
C27 C26 C31 117.0(5) . .
C30 C31 C26 121.0(4) . .
C31 C30 C33 119.1(5) . .
C29 C30 C31 120.9(5) . .
C29 C30 C33 120.0(5) . .
C28 C29 C30 118.8(5) . .
C29 C28 C32 119.7(6) . .
C29 C28 C27 120.6(5) . .
C27 C28 C32 119.7(6) . .
F20 C32 F22 105.1(7) . .
F20 C32 C28 112.7(7) . .
F21 C32 F20 110.1(9) . .
F21 C32 F22 103.1(8) . .
F21 C32 C28 115.0(7) . .
F22 C32 C28 109.9(8) . .
C28 C27 C26 121.7(5) . .
F23 C33 F24 105.6(5) . .
F23 C33 C30 114.1(5) . .
F24 C33 C30 112.4(5) . .
F25 C33 F23 106.1(5) . .
F25 C33 F24 105.2(6) . .
F25 C33 C30 112.6(5) . .
P2 C2 P1 93.6(2) . .
C45 C3 P2 121.9(3) . .
C4 C3 P2 119.5(3) . .
C4 C3 C45 118.5(4) . .
C7 C45 C3 120.6(4) . .
C45 C7 C8 120.5(4) . .
C6 C7 C45 120.9(4) . .
C6 C7 C8 118.5(4) . .
F26 C8 F27 106.0(4) . .
F26 C8 C7 112.8(4) . .
F27 C8 C7 111.7(4) . .
F28 C8 F26 107.3(5) . .
F28 C8 F27 106.6(4) . .
F28 C8 C7 111.9(4) . .
C7 C6 C5 119.1(4) . .
C6 C5 C9 119.4(4) . .
C4 C5 C6 120.5(5) . .
C4 C5 C9 120.1(4) . .
F29 C9 F 104.9(8) . .
F29 C9 C5 112.7(6) . .
F30 C9 F29 107.9(8) . .
F30 C9 F 105.8(8) . .
F30 C9 C5 112.4(6) . .
F C9 C5 112.6(5) . .
F2AA C9 C5 111.4(8) . .
F2AA C9 F0AA 102.1(17) . .
F1AA C9 C5 114.0(10) . .
F1AA C9 F2AA 109.9(19) . .
F1AA C9 F0AA 110(2) . .
F0AA C9 C5 108.8(8) . .
C5 C4 C3 120.6(4) . .
C11 C10 P2 121.7(3) . .
C15 C10 P2 119.2(3) . .
C15 C10 C11 119.2(4) . .
C12 C11 C10 120.5(5) . .
C11 C12 C13 120.1(5) . .
C11 C12 C17 119.9(5) . .
C13 C12 C17 120.0(5) . .
C14 C13 C12 118.9(5) . .
C13 C14 C16 120.3(5) . .
C13 C14 C15 121.3(5) . .
C15 C14 C16 118.4(5) . .
F31 C16 F33 107.1(7) . .
F31 C16 C14 111.3(5) . .
F32 C16 F31 107.3(6) . .
F32 C16 F33 105.2(6) . .
F32 C16 C14 114.3(5) . .
F33 C16 C14 111.2(5) . .
C10 C15 C14 120.0(5) . .
F34 C17 F35 109.3(6) . .
F34 C17 F36 106.5(5) . .
F34 C17 C12 112.9(5) . .
F35 C17 F36 104.2(4) . .
F35 C17 C12 111.6(5) . .
F36 C17 C12 111.9(5) . .
C23 C18 P1 118.5(4) . .
C19 C18 P1 122.6(3) . .
C19 C18 C23 118.9(4) . .
C22 C23 C18 120.5(5) . .
C23 C22 C24 119.1(5) . .
C23 C22 C21 120.5(5) . .
C21 C22 C24 120.4(5) . .
F37 C24 F38 98.2(7) . .
F37 C24 C22 114.7(6) . .
F39 C24 F37 116.6(7) . .
F39 C24 F38 98.4(7) . .
F39 C24 C22 117.8(6) . .
C22 C24 F38 106.8(7) . .
C20 C21 C22 119.0(5) . .
C21 C20 C25 118.5(5) . .
C21 C20 C19 121.1(5) . .
C19 C20 C25 120.4(5) . .
F40 C25 F41 105.6(5) . .
F40 C25 F42 107.4(6) . .
F40 C25 C20 114.9(5) . .
F41 C25 C20 110.9(6) . .
F42 C25 F41 105.4(5) . .
F42 C25 C20 112.0(5) . .
C18 C19 C20 119.9(4) . .
C60 C59 P3 123.0(4) . .
C60 C59 C64 117.7(5) . .
C64 C59 P3 119.1(4) . .
C59 C60 C61 120.4(5) . .
C62 C61 C60 119.7(5) . .
C63 C62 C61 120.8(5) . .
C62 C63 C64 120.1(6) . .
C63 C64 C59 121.2(5) . .
N75 C37 P3 109.8(3) . .
C37 N75 C45A 113.6(8) . .
C45B N75 C37 107.8(17) . .
C36 N75 C37 113.5(4) . .
C36 N75 C45B 106.0(15) . .
C36 N75 C45A 116.6(8) . .
N75 C45B C46B 121(2) . .
N75 C36 P4 110.5(3) . .
N81 C35 P4 111.7(3) . .
C35 N81 C34 112.9(4) . .
C35 N81 C38 109.2(4) . .
C34 N81 C38 110.5(4) . .
N81 C34 P3 111.7(3) . .
N81 C38 C39 112.1(4) . .
C44 C39 C38 120.6(4) . .
C40 C39 C38 120.8(5) . .
C40 C39 C44 118.6(5) . .
C39 C44 C43 121.1(5) . .
C42 C43 C44 119.1(5) . .
C43 C42 C41 120.6(5) . .
C42 C41 C40 120.1(5) . .
C39 C40 C41 120.6(5) . .
C58 C53 P4 118.9(4) . .
C54 C53 P4 122.2(4) . .
C54 C53 C58 118.7(5) . .
C53 C58 C57 120.8(5) . .
C56 C57 C58 119.3(6) . .
C55 C56 C57 120.4(5) . .
C53 C54 C55 119.8(6) . .
O C1 Mn1 179.1(4) . .
F9AA C71 C67 113.6(8) . .
F8AA C71 F9AA 101.6(11) . .
F8AA C71 C67 115.3(7) . .
F8AA C71 F0BA 111.6(13) . .
F0BA C71 F9AA 102.6(13) . .
F0BA C71 C67 111.0(11) . .
F7AA C71 C67 111.5(10) . .
F5AA C71 C67 109.9(12) . .
F5AA C71 F7AA 107(2) . .
F6AA C71 C67 119.2(13) . .
F6AA C71 F7AA 105(2) . .
F6AA C71 F5AA 103.6(17) . .
C47A C46A C51A 120.0 . .
C47A C46A C45A 119.8(7) . .
C51A C46A C45A 120.2(7) . .
C48A C47A C46A 120.0 . .
C49A C48A C47A 120.0 . .
C48A C49A C50A 120.0 . .
C51A C50A C49A 120.0 . .
C50A C51A C46A 120.0 . .
Cl1 C52B Cl3 109.4(12) . .
C51B C50B C49B 120.0 . .
C50B C51B C46B 120.0 . .
C51B C46B C45B 119.3(19) . .
C47B C46B C45B 120.6(19) . .
C47B C46B C51B 120.0 . .
C46B C47B C48B 120.0 . .
C49B C48B C47B 120.0 . .
C48B C49B C50B 120.0 . .
Cl C52A Cl0A 111.6(7) . .
C46A C45A N75 111.0(12) . .
C98 Cl1A C98 58(3) 3_567 .
Cl1A C98 Cl1A 122(3) 3_567 .
C98 C98 Cl1A 60.7(17) 3_567 .
C98 C98 Cl1A 61.3(17) 3_567 3_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 P1 2.2536(13) .
Mn1 P2 2.2578(13) .
Mn1 P3 2.2160(13) .
Mn1 P4 2.2154(13) .
Mn1 C1 1.780(5) .
P1 C26 1.835(5) .
P1 C2 1.854(4) .
P1 C18 1.836(4) .
P2 C2 1.850(4) .
P2 C3 1.842(5) .
P2 C10 1.842(4) .
P3 C59 1.820(5) .
P3 C37 1.873(5) .
P3 C34 1.849(5) .
P4 C36 1.871(5) .
P4 C35 1.842(5) .
P4 C53 1.832(5) .
F9AA C71 1.359(16) .
F8AA C71 1.314(12) .
F3AA C95 1.332(8) .
F4AA C95 1.334(9) .
F6 C87 1.334(7) .
F7 C88 1.331(7) .
F8 C88 1.321(7) .
F9 C96 1.346(6) .
F10 C96 1.343(6) .
F11 C96 1.334(6) .
F12 C95 1.332(8) .
F13 C72 1.297(7) .
F14 C72 1.331(7) .
F15 C72 1.337(8) .
F16 C80 1.275(8) .
F17 C80 1.300(7) .
F18 C80 1.327(7) .
F19 C79 1.340(6) .
C73 C74 1.399(7) .
C73 C78 1.388(7) .
C73 B 1.642(7) .
F20 C32 1.313(9) .
F21 C32 1.240(10) .
F22 C32 1.365(12) .
F23 C33 1.321(6) .
F24 C33 1.323(7) .
F25 C33 1.313(8) .
F26 C8 1.325(6) .
F27 C8 1.335(6) .
F28 C8 1.323(6) .
F29 C9 1.319(10) .
F30 C9 1.284(9) .
F31 C16 1.307(8) .
F32 C16 1.298(7) .
F33 C16 1.308(8) .
F34 C17 1.289(7) .
F35 C17 1.328(7) .
F36 C17 1.333(6) .
F37 C24 1.270(8) .
F38 C24 1.504(12) .
F39 C24 1.229(7) .
F40 C25 1.305(7) .
F41 C25 1.334(8) .
F42 C25 1.329(7) .
C55 C56 1.353(10) .
C55 C54 1.390(8) .
O C1 1.158(6) .
Cl2S C97 1.741(9) .
C97 Cl1S 1.732(8) .
C86 C81 1.389(7) .
C86 C85 1.395(7) .
F C9 1.339(9) .
C67 C66 1.394(7) .
C67 C68 1.373(8) .
C67 C71 1.486(8) .
C66 C65 1.401(8) .
C65 C70 1.396(7) .
C65 B 1.647(7) .
C81 C82 1.397(7) .
C81 B 1.658(8) .
C85 C88 1.505(8) .
C85 C84 1.370(8) .
C88 F1 1.339(7) .
C79 C77 1.495(7) .
C79 F3 1.338(6) .
C79 F2 1.331(6) .
C77 C76 1.380(7) .
C77 C78 1.405(7) .
C76 C75 1.380(7) .
C75 C74 1.385(7) .
C75 C80 1.492(7) .
C82 C83 1.401(7) .
C83 C87 1.493(8) .
C83 C84 1.380(8) .
C87 F4 1.328(7) .
C87 F5 1.312(6) .
C89 C90 1.396(8) .
C89 C94 1.409(7) .
C89 B 1.629(8) .
C90 C91 1.397(8) .
C91 C92 1.368(8) .
C91 C95 1.497(9) .
C92 C93 1.390(8) .
C93 C94 1.376(7) .
C93 C96 1.495(8) .
C68 C69 1.390(8) .
C69 C72 1.484(8) .
C69 C70 1.389(7) .
C26 C31 1.393(7) .
C26 C27 1.387(7) .
C31 C30 1.386(7) .
C30 C29 1.378(7) .
C30 C33 1.494(8) .
C29 C28 1.366(9) .
C28 C32 1.496(9) .
C28 C27 1.385(8) .
C3 C45 1.394(6) .
C3 C4 1.390(6) .
C45 C7 1.379(6) .
C7 C8 1.507(7) .
C7 C6 1.372(7) .
C6 C5 1.392(7) .
C5 C9 1.502(7) .
C5 C4 1.380(7) .
C9 F2AA 1.298(16) .
C9 F1AA 1.177(17) .
C9 F0AA 1.360(17) .
C10 C11 1.388(6) .
C10 C15 1.377(6) .
C11 C12 1.386(7) .
C12 C13 1.391(7) .
C12 C17 1.500(8) .
C13 C14 1.368(8) .
C14 C16 1.500(8) .
C14 C15 1.390(7) .
C18 C23 1.397(7) .
C18 C19 1.379(7) .
C23 C22 1.377(7) .
C22 C24 1.499(8) .
C22 C21 1.383(8) .
C21 C20 1.373(7) .
C20 C25 1.484(7) .
C20 C19 1.393(7) .
C59 C60 1.390(7) .
C59 C64 1.396(7) .
C60 C61 1.402(7) .
C61 C62 1.368(9) .
C62 C63 1.357(8) .
C63 C64 1.381(7) .
C37 N75 1.498(6) .
N75 C45B 1.50(4) .
N75 C36 1.491(6) .
N75 C45A 1.519(19) .
C45B C46B 1.51(3) .
C35 N81 1.465(6) .
N81 C34 1.469(6) .
N81 C38 1.490(6) .
C38 C39 1.504(7) .
C39 C44 1.380(7) .
C39 C40 1.377(7) .
C44 C43 1.390(7) .
C43 C42 1.366(8) .
C42 C41 1.372(8) .
C41 C40 1.378(8) .
C53 C58 1.387(7) .
C53 C54 1.386(7) .
C58 C57 1.390(8) .
C57 C56 1.376(10) .
C71 F0BA 1.351(18) .
C71 F7AA 1.340(18) .
C71 F5AA 1.28(3) .
C71 F6AA 1.179(19) .
C46A C47A 1.3900 .
C46A C51A 1.3900 .
C46A C45A 1.489(18) .
C47A C48A 1.3900 .
C48A C49A 1.3900 .
C49A C50A 1.3900 .
C50A C51A 1.3900 .
Cl1 C52B 1.724(16) .
Cl3 C52B 1.735(15) .
C50B C51B 1.3900 .
C50B C49B 1.3900 .
C51B C46B 1.3900 .
C46B C47B 1.3900 .
C47B C48B 1.3900 .
C48B C49B 1.3900 .
Cl C52A 1.728(10) .
C52A Cl0A 1.733(11) .
Cl1A C98 1.69(3) .
Cl1A C98 1.68(3) 3_567
C98 Cl1A 1.68(3) 3_567
C98 C98 1.63(11) 3_567
