#------------------------------------------------------------------------------
#$Date: 2019-11-06 04:21:56 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/44/7124446.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_7124446
loop_
_publ_author_name
'Cook, Brian J.'
'Johnson, Samantha I.'
'Chambers, Geoffrey M.'
'Kaminsky, Werner'
'Bullock, R. Morris'
_publ_section_title
;
 Triple Hydrogen Atom Abstraction from Mn-NH3 Complexes Results in
 Cyclophosphazenium Cations
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06915A
_journal_year                    2019
_chemical_formula_moiety
'C53 H51 Mn N O P4, C32 H12 B F24, 2(C H2 Cl2)'
_chemical_formula_sum            'C87 H67 B Cl4 F24 Mn N O P4'
_chemical_formula_weight         1929.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-05-31T15:46:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-06-28 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.069(12)
_cell_angle_beta                 92.463(14)
_cell_angle_gamma                99.009(15)
_cell_formula_units_Z            2
_cell_length_a                   13.128(5)
_cell_length_b                   18.154(6)
_cell_length_c                   18.203(6)
_cell_measurement_reflns_used    9477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.06
_cell_measurement_wavelength     0.71076
_cell_volume                     4253(3)
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.062603
_diffrn_orient_matrix_UB_12      -0.033712
_diffrn_orient_matrix_UB_13      0.013405
_diffrn_orient_matrix_UB_21      0.032442
_diffrn_orient_matrix_UB_22      0.000749
_diffrn_orient_matrix_UB_23      0.050792
_diffrn_orient_matrix_UB_31      -0.031571
_diffrn_orient_matrix_UB_32      0.04495
_diffrn_orient_matrix_UB_33      0.017215
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            153570
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.268
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         18945
_refine_ls_number_restraints     357
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0547P)²+9.4737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0
_reflns_number_gt                15989
_reflns_number_total             18945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06915a3.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        4253(2)
_cod_database_code               7124446
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.08598(19) 0.41789(13) 0.47461(13) 0.0195(5) Uani 1 1 d . . . . .
H1A H 0.1446 0.4599 0.4829 0.023 Uiso 1 1 calc R U . . .
H1B H 0.0255 0.4344 0.4981 0.023 Uiso 1 1 calc R U . . .
C1O C 0.27139(17) 0.42627(12) 0.37542(12) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.11386(19) 0.34998(14) 0.50880(13) 0.0209(5) Uani 1 1 d . . . . .
H2A H 0.0498 0.3176 0.5202 0.025 Uiso 1 1 calc R U . . .
H2B H 0.1557 0.3671 0.5558 0.025 Uiso 1 1 calc R U . . .
C3 C 0.33217(18) 0.29540(13) 0.18544(13) 0.0184(4) Uani 1 1 d . . . . .
H3A H 0.3987 0.2873 0.1649 0.022 Uiso 1 1 calc R U . . .
H3B H 0.2779 0.2537 0.1637 0.022 Uiso 1 1 calc R U . . .
C4 C 0.30524(18) 0.37009(13) 0.16651(13) 0.0189(5) Uani 1 1 d . . . . .
H4A H 0.2895 0.3674 0.1125 0.023 Uiso 1 1 calc R U . . .
H4B H 0.3649 0.4105 0.1806 0.023 Uiso 1 1 calc R U . . .
C5 C 0.02084(17) 0.47949(13) 0.34780(13) 0.0166(4) Uani 1 1 d . . . . .
C6 C 0.09287(19) 0.54553(14) 0.36060(14) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.1585 0.5449 0.3844 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0687(2) 0.61212(14) 0.33865(17) 0.0297(6) Uani 1 1 d . . . . .
H7 H 0.1179 0.6569 0.3475 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0267(2) 0.61361(15) 0.30393(16) 0.0295(6) Uani 1 1 d . . . . .
H8 H -0.0426 0.6591 0.2886 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0986(2) 0.54907(16) 0.29167(16) 0.0298(6) Uani 1 1 d . . . . .
H9 H -0.1643 0.5501 0.2681 0.036 Uiso 1 1 calc R U . . .
C10 C -0.07516(19) 0.48222(14) 0.31370(15) 0.0230(5) Uani 1 1 d . . . . .
H10 H -0.1253 0.438 0.3053 0.028 Uiso 1 1 calc R U . . .
C11 C -0.07132(17) 0.33108(13) 0.37067(14) 0.0203(5) Uani 1 1 d . . . . .
C12 C -0.10895(19) 0.28784(14) 0.30480(17) 0.0269(6) Uani 1 1 d . . . . .
H12 H -0.0684 0.2899 0.2629 0.032 Uiso 1 1 calc R U . . .
C13 C -0.2052(2) 0.24126(16) 0.2987(2) 0.0389(7) Uani 1 1 d . . . . .
H13 H -0.2298 0.2123 0.2531 0.047 Uiso 1 1 calc R U . . .
C14 C -0.2641(2) 0.23778(18) 0.3596(2) 0.0452(9) Uani 1 1 d . . . . .
H14 H -0.3291 0.2058 0.3561 0.054 Uiso 1 1 calc R U . . .
C15 C -0.2289(2) 0.2804(2) 0.4250(2) 0.0433(9) Uani 1 1 d . . . . .
H15 H -0.2702 0.2779 0.4665 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1331(2) 0.32767(17) 0.43167(17) 0.0315(6) Uani 1 1 d . . . . .
H16 H -0.11 0.3573 0.4773 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1184(9) 0.1975(6) 0.4398(9) 0.0180(5) Uani 0.445(6) 1 d G . P A 1
C18 C 0.0150(9) 0.1825(3) 0.4554(5) 0.0264(16) Uani 0.445(6) 1 d G . P A 1
H18 H -0.0179 0.2216 0.4775 0.032 Uiso 0.445(6) 1 calc R U P A 1
C19 C -0.0403(5) 0.1104(4) 0.4387(4) 0.0361(13) Uani 0.445(6) 1 d G . P A 1
H19 H -0.111 0.1002 0.4494 0.043 Uiso 0.445(6) 1 calc R U P A 1
C20 C 0.0079(6) 0.0532(4) 0.4064(4) 0.0325(12) Uani 0.445(6) 1 d G . P A 1
H20 H -0.0299 0.004 0.3949 0.039 Uiso 0.445(6) 1 calc R U P A 1
C21 C 0.1113(7) 0.0682(7) 0.3908(6) 0.0257(10) Uani 0.445(6) 1 d G . P A 1
H21 H 0.1442 0.0291 0.3687 0.031 Uiso 0.445(6) 1 calc R U P A 1
C22 C 0.1666(6) 0.1403(8) 0.4075(9) 0.0198(5) Uani 0.445(6) 1 d G . P A 1
H22 H 0.2373 0.1505 0.3968 0.024 Uiso 0.445(6) 1 calc R U P A 1
C23 C 0.30525(17) 0.29834(13) 0.50504(12) 0.0174(4) Uani 1 1 d . . . . .
C24 C 0.3516(2) 0.23631(15) 0.51688(15) 0.0251(5) Uani 1 1 d . . . . .
H24 H 0.3192 0.1874 0.4968 0.03 Uiso 1 1 calc R U . . .
C25 C 0.4455(2) 0.24587(17) 0.55817(17) 0.0343(6) Uani 1 1 d . . . . .
H25 H 0.477 0.2033 0.5655 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4935(2) 0.31655(18) 0.58863(16) 0.0332(6) Uani 1 1 d . . . . .
H26 H 0.5583 0.3226 0.6158 0.04 Uiso 1 1 calc R U . . .
C27 C 0.4465(2) 0.37862(16) 0.57919(14) 0.0282(6) Uani 1 1 d . . . . .
H27 H 0.478 0.4271 0.601 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3536(2) 0.36952(14) 0.53785(13) 0.0228(5) Uani 1 1 d . . . . .
H28 H 0.3219 0.4122 0.5315 0.027 Uiso 1 1 calc R U . . .
C29 C 0.36474(18) 0.20127(13) 0.29541(14) 0.0207(5) Uani 1 1 d . . . . .
C30 C 0.3099(2) 0.13998(14) 0.24905(16) 0.0287(6) Uani 1 1 d . . . . .
H30 H 0.2651 0.1483 0.2095 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3208(3) 0.06692(16) 0.2606(2) 0.0402(8) Uani 1 1 d . . . . .
H31 H 0.2834 0.0257 0.229 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3855(2) 0.05421(16) 0.3178(2) 0.0449(9) Uani 1 1 d . . . . .
H32 H 0.3915 0.0043 0.3263 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4420(2) 0.11426(17) 0.3631(2) 0.0405(8) Uani 1 1 d . . . . .
H33 H 0.4877 0.1054 0.4018 0.049 Uiso 1 1 calc R U . . .
C34 C 0.43197(19) 0.18753(15) 0.35183(17) 0.0275(6) Uani 1 1 d . . . . .
H34 H 0.4712 0.2284 0.3829 0.033 Uiso 1 1 calc R U . . .
C35 C 0.47039(16) 0.35162(12) 0.31370(13) 0.0151(4) Uani 1 1 d . . . . .
C36 C 0.49259(18) 0.38113(14) 0.38731(14) 0.0213(5) Uani 1 1 d . . . . .
H36 H 0.4404 0.3741 0.4216 0.026 Uiso 1 1 calc R U . . .
C37 C 0.58964(19) 0.42079(14) 0.41174(15) 0.0233(5) Uani 1 1 d . . . . .
H37 H 0.6035 0.44 0.4624 0.028 Uiso 1 1 calc R U . . .
C38 C 0.66578(19) 0.43218(14) 0.36217(15) 0.0244(5) Uani 1 1 d . . . . .
H38 H 0.7318 0.46 0.3784 0.029 Uiso 1 1 calc R U . . .
C39 C 0.64525(19) 0.40282(15) 0.28871(15) 0.0255(5) Uani 1 1 d . . . . .
H39 H 0.6975 0.4105 0.2545 0.031 Uiso 1 1 calc R U . . .
C40 C 0.54853(18) 0.36206(14) 0.26448(14) 0.0218(5) Uani 1 1 d . . . . .
H40 H 0.5358 0.3413 0.2142 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2049(6) 0.4929(4) 0.2061(4) 0.0195(6) Uani 0.585(13) 1 d G U P B 1
C42 C 0.2879(6) 0.5400(6) 0.2448(4) 0.0177(13) Uani 0.585(13) 1 d G U P B 1
H42 H 0.3313 0.5206 0.2785 0.021 Uiso 0.585(13) 1 calc R U P B 1
C43 C 0.3075(6) 0.6155(5) 0.2342(4) 0.0235(13) Uani 0.585(13) 1 d G U P B 1
H43 H 0.3643 0.6478 0.2606 0.028 Uiso 0.585(13) 1 calc R U P B 1
C44 C 0.2440(6) 0.6439(3) 0.1849(5) 0.0335(11) Uani 0.585(13) 1 d G U P B 1
H44 H 0.2574 0.6955 0.1776 0.04 Uiso 0.585(13) 1 calc R U P B 1
C45 C 0.1610(5) 0.5967(4) 0.1462(5) 0.0402(17) Uani 0.585(13) 1 d G U P B 1
H45 H 0.1176 0.6161 0.1125 0.048 Uiso 0.585(13) 1 calc R U P B 1
C46 C 0.1414(5) 0.5212(4) 0.1568(5) 0.0318(16) Uani 0.585(13) 1 d G U P B 1
H46 H 0.0847 0.489 0.1303 0.038 Uiso 0.585(13) 1 calc R U P B 1
C47 C 0.08265(18) 0.34806(13) 0.15196(13) 0.0180(4) Uani 1 1 d . . . . .
C48 C -0.0126(2) 0.37213(17) 0.15865(16) 0.0303(6) Uani 1 1 d . . . . .
H48 H -0.0192 0.4118 0.1957 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0984(2) 0.33931(19) 0.11223(18) 0.0376(7) Uani 1 1 d . . . . .
H49 H -0.1622 0.3573 0.1171 0.045 Uiso 1 1 calc R U . . .
C50 C -0.0908(2) 0.28068(17) 0.05912(16) 0.0342(6) Uani 1 1 d . . . . .
H50 H -0.1495 0.2576 0.0279 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0028(2) 0.25579(17) 0.05159(16) 0.0340(6) Uani 1 1 d . . . . .
H51 H 0.0083 0.2155 0.0149 0.041 Uiso 1 1 calc R U . . .
C52 C 0.0890(2) 0.28919(15) 0.09723(14) 0.0252(5) Uani 1 1 d . . . . .
H52 H 0.1529 0.2717 0.0911 0.03 Uiso 1 1 calc R U . . .
C53 C 0.37816(17) 0.13313(13) 0.74034(13) 0.0165(4) Uani 1 1 d . . . . .
C54 C 0.28511(18) 0.16247(13) 0.74086(13) 0.0183(4) Uani 1 1 d . . . . .
H54 H 0.2732 0.196 0.7822 0.022 Uiso 1 1 calc R U . . .
C55 C 0.21019(18) 0.14405(13) 0.68299(14) 0.0194(5) Uani 1 1 d . . . . .
C56 C 0.22282(18) 0.09499(13) 0.62157(13) 0.0191(5) Uani 1 1 d . . . . .
H56 H 0.1729 0.0844 0.5809 0.023 Uiso 1 1 calc R U . . .
C57 C 0.31130(18) 0.06202(13) 0.62178(13) 0.0193(5) Uani 1 1 d . . . . .
C58 C 0.38652(17) 0.08055(13) 0.68003(13) 0.0182(4) Uani 1 1 d . . . . .
H58 H 0.4458 0.0565 0.6786 0.022 Uiso 1 1 calc R U . . .
C61 C 0.58288(17) 0.14962(12) 0.78311(12) 0.0155(4) Uani 1 1 d . . . . .
C62 C 0.61182(18) 0.16632(12) 0.71287(13) 0.0169(4) Uani 1 1 d . . . . .
H62 H 0.5608 0.1769 0.6787 0.02 Uiso 1 1 calc R U . . .
C63 C 0.71225(18) 0.16803(13) 0.69129(13) 0.0177(4) Uani 1 1 d . . . . .
C64 C 0.79032(18) 0.15593(13) 0.73986(13) 0.0187(5) Uani 1 1 d . . . . .
H64 H 0.8591 0.1572 0.7252 0.022 Uiso 1 1 calc R U . . .
C65 C 0.76442(18) 0.14185(12) 0.81090(13) 0.0180(4) Uani 1 1 d . . . . .
C66 C 0.66315(18) 0.13735(12) 0.83168(13) 0.0175(4) Uani 1 1 d . . . . .
H66 H 0.6478 0.1257 0.8801 0.021 Uiso 1 1 calc R U . . .
C67 C 0.73363(19) 0.18472(15) 0.61433(14) 0.0233(5) Uani 1 1 d . . . . .
C68 C 0.85066(19) 0.13251(15) 0.86403(14) 0.0253(5) Uani 1 1 d D . . . .
C69 C 0.42665(18) 0.09639(13) 0.86840(13) 0.0176(4) Uani 1 1 d . . . . .
C70 C 0.3563(2) 0.11419(14) 0.92055(13) 0.0229(5) Uani 1 1 d . . . . .
H70 H 0.3388 0.1632 0.9256 0.027 Uiso 1 1 calc R U . . .
C71 C 0.3116(2) 0.06206(15) 0.96512(14) 0.0290(6) Uani 1 1 d . . . . .
C72 C 0.3350(2) -0.01001(15) 0.95951(15) 0.0304(6) Uani 1 1 d . . . . .
H72 H 0.3043 -0.0456 0.99 0.036 Uiso 1 1 calc R U . . .
C73 C 0.4042(2) -0.02879(14) 0.90831(14) 0.0253(5) Uani 1 1 d . . . . .
C74 C 0.44923(19) 0.02342(13) 0.86374(13) 0.0201(5) Uani 1 1 d . . . . .
H74 H 0.4967 0.0091 0.8291 0.024 Uiso 1 1 calc R U . . .
C75 C 0.4276(3) -0.10727(16) 0.89843(18) 0.0358(7) Uani 1 1 d . . . . .
C76 C 0.2335(3) 0.08427(19) 1.01749(19) 0.0459(9) Uani 1 1 d . . . . .
C77 C 0.47496(18) 0.24286(13) 0.84502(13) 0.0179(4) Uani 1 1 d . . . . .
C78 C 0.52001(18) 0.26641(13) 0.91671(14) 0.0210(5) Uani 1 1 d . . . . .
H78 H 0.5413 0.2302 0.9455 0.025 Uiso 1 1 calc R U . . .
C79 C 0.5343(2) 0.34130(14) 0.94681(15) 0.0261(5) Uani 1 1 d . . . . .
C80 C 0.5014(2) 0.39563(14) 0.90760(16) 0.0291(6) Uani 1 1 d . . . . .
H80 H 0.5094 0.4465 0.9287 0.035 Uiso 1 1 calc R U . . .
C81 C 0.4567(2) 0.37360(14) 0.83705(15) 0.0263(5) Uani 1 1 d . . . . .
C82 C 0.44609(19) 0.29919(13) 0.80558(14) 0.0217(5) Uani 1 1 d . . . . .
H82 H 0.4185 0.2864 0.756 0.026 Uiso 1 1 calc R U . . .
N1 N 0.10722(15) 0.23928(11) 0.28097(11) 0.0179(4) Uani 1 1 d . . . . .
H1C H 0.1458 0.2019 0.2826 0.027 Uiso 1 1 calc R U . . .
H1D H 0.089 0.2436 0.233 0.027 Uiso 1 1 calc R U . . .
H1E H 0.0493 0.2282 0.306 0.027 Uiso 1 1 calc R U . . .
O1 O 0.31973(13) 0.48139(9) 0.40698(9) 0.0207(3) Uani 1 1 d . . . . .
B1 B 0.4659(2) 0.15494(14) 0.80921(14) 0.0156(5) Uani 1 1 d . . . . .
F1 F 0.0966(3) 0.2116(2) 0.75008(16) 0.0399(8) Uani 0.866(6) 1 d D . P C 1
F2 F 0.1200(2) 0.23496(17) 0.63895(14) 0.0496(9) Uani 0.866(6) 1 d D . P C 1
F3 F 0.02970(16) 0.13236(15) 0.6590(2) 0.0608(11) Uani 0.866(6) 1 d D . P C 1
C59 C 0.1147(2) 0.17946(15) 0.68438(15) 0.0288(6) Uani 1 1 d D . . . .
F1B F 0.1184(18) 0.2291(10) 0.7431(9) 0.027(5) Uani 0.134(6) 1 d D U P C 2
F2B F 0.0743(13) 0.1935(11) 0.6258(7) 0.049(5) Uani 0.134(6) 1 d D U P C 2
F3B F 0.0386(11) 0.1236(7) 0.7065(11) 0.046(4) Uani 0.134(6) 1 d D U P C 2
F4 F 0.42167(16) 0.0147(2) 0.53811(17) 0.0608(12) Uani 0.866(6) 1 d D . P C 1
F5 F 0.2621(3) 0.0017(3) 0.5015(3) 0.0318(10) Uani 0.866(6) 1 d D . P C 1
F6 F 0.3127(3) -0.06543(14) 0.58161(13) 0.0528(9) Uani 0.866(6) 1 d D . P C 1
C60 C 0.32728(19) 0.00567(16) 0.55944(15) 0.0279(6) Uani 1 1 d D . . . .
F4B F 0.3714(10) -0.0459(6) 0.5688(6) 0.018(3) Uani 0.134(6) 1 d D U P C 2
F5B F 0.3992(10) 0.0490(7) 0.5130(7) 0.027(3) Uani 0.134(6) 1 d D U P C 2
F6B F 0.2493(18) -0.011(2) 0.5088(17) 0.020(6) Uani 0.134(6) 1 d D U P C 2
F7 F 0.82930(13) 0.17828(13) 0.59619(10) 0.0481(5) Uani 1 1 d . . . . .
F8 F 0.72124(14) 0.25509(9) 0.60389(9) 0.0336(4) Uani 1 1 d . . . . .
F9 F 0.66787(14) 0.14041(10) 0.56349(9) 0.0382(4) Uani 1 1 d . . . . .
F10 F 0.89462(15) 0.07264(12) 0.84258(11) 0.0478(5) Uani 1 1 d D . . . .
F11 F 0.82089(12) 0.12435(10) 0.93234(9) 0.0320(4) Uani 1 1 d D . . . .
F12 F 0.92661(14) 0.19201(11) 0.87078(10) 0.0458(5) Uani 1 1 d D . . . .
F13 F 0.3814(3) -0.14653(13) 0.83934(18) 0.0975(11) Uani 1 1 d . U . . .
F14 F 0.4058(3) -0.14353(15) 0.95676(17) 0.0887(10) Uani 1 1 d . . . . .
F15 F 0.52770(18) -0.10981(12) 0.89160(15) 0.0611(6) Uani 1 1 d . . . . .
F16 F 0.14069(19) 0.0794(2) 0.98488(17) 0.1061(13) Uani 1 1 d . U . . .
F17 F 0.2252(3) 0.04337(13) 1.07407(15) 0.0932(11) Uani 1 1 d . U . . .
F18 F 0.25870(18) 0.15450(11) 1.04926(11) 0.0518(5) Uani 1 1 d . U . . .
F19 F 0.6560(3) 0.3240(2) 1.0374(2) 0.0830(12) Uani 0.722(2) 1 d D U P D 1
F20 F 0.5171(3) 0.3622(3) 1.07191(17) 0.0801(12) Uani 0.722(2) 1 d D U P D 1
F21 F 0.6344(3) 0.43396(18) 1.02971(18) 0.0620(9) Uani 0.722(2) 1 d D U P D 1
C83 C 0.5820(2) 0.36359(17) 1.02337(18) 0.0400(7) Uani 1 1 d D . . . .
F19B F 0.5792(8) 0.3059(4) 1.0679(4) 0.0620(9) Uani 0.278(2) 1 d D . P D 2
F20B F 0.5161(8) 0.4041(6) 1.0686(6) 0.0830(12) Uani 0.278(2) 1 d D . P D 2
F21B F 0.6681(7) 0.4054(8) 1.0385(5) 0.0801(12) Uani 0.278(2) 1 d D . P D 2
F22 F 0.3744(3) 0.48049(18) 0.83214(14) 0.0664(12) Uani 0.722(2) 1 d D . P D 1
F23 F 0.4868(2) 0.46556(18) 0.75225(19) 0.0490(7) Uani 0.722(2) 1 d D . P D 1
F24 F 0.33895(19) 0.39825(13) 0.74025(15) 0.0398(6) Uani 0.722(2) 1 d D . P D 1
C84 C 0.4187(2) 0.43071(15) 0.79378(17) 0.0351(7) Uani 1 1 d D . . . .
F22B F 0.4651(5) 0.5022(3) 0.8337(4) 0.0398(6) Uani 0.278(2) 1 d D . P D 2
F23B F 0.4654(10) 0.4341(5) 0.7367(4) 0.0664(12) Uani 0.278(2) 1 d D . P D 2
F24B F 0.3277(5) 0.4279(4) 0.7975(5) 0.0490(7) Uani 0.278(2) 1 d D . P D 2
P1 P 0.05577(4) 0.39180(3) 0.37457(3) 0.01400(12) Uani 1 1 d . . . . .
P2 P 0.18817(4) 0.29456(3) 0.44483(3) 0.01423(12) Uani 1 1 d . . . . .
P3 P 0.34200(4) 0.29742(3) 0.28669(3) 0.01392(12) Uani 1 1 d . . . . .
P4 P 0.19219(4) 0.39163(3) 0.21657(3) 0.01427(12) Uani 1 1 d . . . . .
Mn1 Mn 0.19598(2) 0.34341(2) 0.33121(2) 0.01191(9) Uani 1 1 d . . . . .
Cl1 Cl 0.8728(2) 0.55178(15) 1.06893(18) 0.1397(9) Uani 0.840(2) 1 d D . P E 1
C85 C 0.8744(7) 0.6452(5) 1.1020(6) 0.1397(9) Uani 0.840(2) 1 d D U P E 1
H85A H 0.9413 0.6736 1.0904 0.168 Uiso 0.840(2) 1 calc R U P E 1
H85B H 0.8738 0.6482 1.1567 0.168 Uiso 0.840(2) 1 calc R U P E 1
Cl2 Cl 0.77510(17) 0.69332(14) 1.07079(12) 0.1158(8) Uani 0.840(2) 1 d D . P E
1
Cl3 Cl 0.8980(3) 0.11447(15) 0.13612(14) 0.0734(9) Uani 0.508(3) 1 d D . P F 1
C86 C 0.8670(9) 0.0314(5) 0.1812(4) 0.078(4) Uani 0.508(3) 1 d D . P F 1
H86A H 0.791 0.0167 0.1809 0.094 Uiso 0.508(3) 1 calc R U P F 1
H86B H 0.8958 -0.0105 0.1549 0.094 Uiso 0.508(3) 1 calc R U P F 1
Cl4 Cl 0.9193(3) 0.05026(14) 0.27103(13) 0.0951(13) Uani 0.508(3) 1 d D U P F 1
Cl1B Cl 0.9190(9) 0.5060(7) 1.0295(9) 0.1397(9) Uani 0.160(2) 1 d D . P E 2
C85B C 0.889(3) 0.587(2) 1.079(2) 0.1397(9) Uani 0.160(2) 1 d D . P E 2
H85C H 0.9493 0.6272 1.0789 0.168 Uiso 0.160(2) 1 calc R U P E 2
H85D H 0.8809 0.5767 1.1309 0.168 Uiso 0.160(2) 1 calc R U P E 2
Cl2B Cl 0.7768(8) 0.6218(7) 1.0476(6) 0.1158(8) Uani 0.160(2) 1 d D . P E 2
Cl3B Cl 0.9688(4) 0.0933(2) 0.14378(19) 0.1151(18) Uani 0.492(3) 1 d D U P F 2
C86B C 0.9214(6) 0.0189(4) 0.1974(5) 0.084(4) Uani 0.492(3) 1 d D . P F 2
H86C H 0.9014 -0.0287 0.1645 0.101 Uiso 0.492(3) 1 calc R U P F 2
H86D H 0.9763 0.012 0.2339 0.101 Uiso 0.492(3) 1 calc R U P F 2
Cl4B Cl 0.81566(19) 0.04147(16) 0.24285(16) 0.0795(10) Uani 0.492(3) 1 d D . P
F 2
C17B C 0.1219(7) 0.1950(4) 0.4411(7) 0.0180(5) Uani 0.555(6) 1 d G . P A 2
C18B C 0.0292(6) 0.1755(3) 0.4738(4) 0.0264(16) Uani 0.555(6) 1 d G . P A 2
H18B H -0.0031 0.2133 0.4989 0.032 Uiso 0.555(6) 1 calc R U P A 2
C19B C -0.0163(4) 0.1006(3) 0.4697(3) 0.0361(13) Uani 0.555(6) 1 d G . P A 2
H19B H -0.0797 0.0872 0.492 0.043 Uiso 0.555(6) 1 calc R U P A 2
C20B C 0.0310(5) 0.0452(3) 0.4329(3) 0.0325(12) Uani 0.555(6) 1 d G . P A 2
H20B H -0.0001 -0.006 0.4301 0.039 Uiso 0.555(6) 1 calc R U P A 2
C21B C 0.1237(5) 0.0647(6) 0.4003(4) 0.0257(10) Uani 0.555(6) 1 d G . P A 2
H21B H 0.156 0.0269 0.3752 0.031 Uiso 0.555(6) 1 calc R U P A 2
C22B C 0.1692(5) 0.1396(7) 0.4044(7) 0.0198(5) Uani 0.555(6) 1 d G . P A 2
H22B H 0.2325 0.153 0.3821 0.024 Uiso 0.555(6) 1 calc R U P A 2
C41B C 0.2040(10) 0.4924(6) 0.1996(6) 0.0195(6) Uani 0.415(13) 1 d G . P B 2
C42B C 0.2667(10) 0.5459(8) 0.2489(6) 0.0177(13) Uani 0.415(13) 1 d G . P B 2
H42B H 0.2964 0.5318 0.2928 0.021 Uiso 0.415(13) 1 calc R U P B 2
C43B C 0.2861(9) 0.6203(8) 0.2342(6) 0.0235(13) Uani 0.415(13) 1 d G . P B 2
H43B H 0.329 0.6569 0.2679 0.028 Uiso 0.415(13) 1 calc R U P B 2
C44B C 0.2426(9) 0.6410(5) 0.1700(7) 0.0335(11) Uani 0.415(13) 1 d G . P B 2
H44B H 0.2559 0.6918 0.1599 0.04 Uiso 0.415(13) 1 calc R U P B 2
C45B C 0.1799(9) 0.5874(6) 0.1207(6) 0.0402(17) Uani 0.415(13) 1 d G . P B 2
H45B H 0.1502 0.6016 0.0769 0.048 Uiso 0.415(13) 1 calc R U P B 2
C46B C 0.1605(8) 0.5131(5) 0.1355(6) 0.0318(16) Uani 0.415(13) 1 d G . P B 2
H46B H 0.1176 0.4765 0.1018 0.038 Uiso 0.415(13) 1 calc R U P B 2
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 0 '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 0.006 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_3
C2 C1 P1 108.92(16) .
C2 C1 H1A 109.9 .
P1 C1 H1A 109.9 .
C2 C1 H1B 109.9 .
P1 C1 H1B 109.9 .
H1A C1 H1B 108.3 .
O1 C1O Mn1 177.7(2) .
C1 C2 P2 111.13(16) .
C1 C2 H2A 109.4 .
P2 C2 H2A 109.4 .
C1 C2 H2B 109.4 .
P2 C2 H2B 109.4 .
H2A C2 H2B 108 .
C4 C3 P3 108.52(15) .
C4 C3 H3A 110 .
P3 C3 H3A 110 .
C4 C3 H3B 110 .
P3 C3 H3B 110 .
H3A C3 H3B 108.4 .
C3 C4 P4 109.81(16) .
C3 C4 H4A 109.7 .
P4 C4 H4A 109.7 .
C3 C4 H4B 109.7 .
P4 C4 H4B 109.7 .
H4A C4 H4B 108.2 .
C10 C5 C6 118.7(2) .
C10 C5 P1 121.88(18) .
C6 C5 P1 119.45(18) .
C7 C6 C5 120.2(2) .
C7 C6 H6 119.9 .
C5 C6 H6 119.9 .
C8 C7 C6 120.4(2) .
C8 C7 H7 119.8 .
C6 C7 H7 119.8 .
C9 C8 C7 119.9(2) .
C9 C8 H8 120 .
C7 C8 H8 120 .
C8 C9 C10 120.1(3) .
C8 C9 H9 120 .
C10 C9 H9 120 .
C5 C10 C9 120.8(2) .
C5 C10 H10 119.6 .
C9 C10 H10 119.6 .
C12 C11 C16 118.2(2) .
C12 C11 P1 119.26(19) .
C16 C11 P1 122.5(2) .
C11 C12 C13 121.5(3) .
C11 C12 H12 119.2 .
C13 C12 H12 119.2 .
C14 C13 C12 119.4(3) .
C14 C13 H13 120.3 .
C12 C13 H13 120.3 .
C15 C14 C13 120.1(3) .
C15 C14 H14 120 .
C13 C14 H14 120 .
C14 C15 C16 121.1(3) .
C14 C15 H15 119.4 .
C16 C15 H15 119.4 .
C15 C16 C11 119.7(3) .
C15 C16 H16 120.2 .
C11 C16 H16 120.2 .
C18 C17 C22 120 .
C18 C17 P2 121.4(8) .
C22 C17 P2 117.6(8) .
C17 C18 C19 120 .
C17 C18 H18 120 .
C19 C18 H18 120 .
C20 C19 C18 120 .
C20 C19 H19 120 .
C18 C19 H19 120 .
C19 C20 C21 120 .
C19 C20 H20 120 .
C21 C20 H20 120 .
C20 C21 C22 120 .
C20 C21 H21 120 .
C22 C21 H21 120 .
C21 C22 C17 120 .
C21 C22 H22 120 .
C17 C22 H22 120 .
C24 C23 C28 118.4(2) .
C24 C23 P2 124.39(19) .
C28 C23 P2 117.12(18) .
C25 C24 C23 120.1(2) .
C25 C24 H24 120 .
C23 C24 H24 120 .
C26 C25 C24 120.9(3) .
C26 C25 H25 119.6 .
C24 C25 H25 119.6 .
C25 C26 C27 119.6(2) .
C25 C26 H26 120.2 .
C27 C26 H26 120.2 .
C28 C27 C26 119.7(3) .
C28 C27 H27 120.1 .
C26 C27 H27 120.1 .
C27 C28 C23 121.2(2) .
C27 C28 H28 119.4 .
C23 C28 H28 119.4 .
C34 C29 C30 118.6(2) .
C34 C29 P3 120.22(19) .
C30 C29 P3 121.0(2) .
C31 C30 C29 120.4(3) .
C31 C30 H30 119.8 .
C29 C30 H30 119.8 .
C32 C31 C30 120.2(3) .
C32 C31 H31 119.9 .
C30 C31 H31 119.9 .
C31 C32 C33 120.0(3) .
C31 C32 H32 120 .
C33 C32 H32 120 .
C32 C33 C34 120.2(3) .
C32 C33 H33 119.9 .
C34 C33 H33 119.9 .
C33 C34 C29 120.5(3) .
C33 C34 H34 119.8 .
C29 C34 H34 119.8 .
C36 C35 C40 118.3(2) .
C36 C35 P3 118.62(17) .
C40 C35 P3 123.04(18) .
C35 C36 C37 121.4(2) .
C35 C36 H36 119.3 .
C37 C36 H36 119.3 .
C38 C37 C36 119.8(2) .
C38 C37 H37 120.1 .
C36 C37 H37 120.1 .
C37 C38 C39 119.6(2) .
C37 C38 H38 120.2 .
C39 C38 H38 120.2 .
C38 C39 C40 120.6(2) .
C38 C39 H39 119.7 .
C40 C39 H39 119.7 .
C39 C40 C35 120.3(2) .
C39 C40 H40 119.8 .
C35 C40 H40 119.8 .
C42 C41 C46 120 .
C42 C41 P4 117.0(5) .
C46 C41 P4 122.7(5) .
C43 C42 C41 120 .
C43 C42 H42 120 .
C41 C42 H42 120 .
C42 C43 C44 120 .
C42 C43 H43 120 .
C44 C43 H43 120 .
C43 C44 C45 120 .
C43 C44 H44 120 .
C45 C44 H44 120 .
C46 C45 C44 120 .
C46 C45 H45 120 .
C44 C45 H45 120 .
C45 C46 C41 120 .
C45 C46 H46 120 .
C41 C46 H46 120 .
C48 C47 C52 117.6(2) .
C48 C47 P4 119.51(18) .
C52 C47 P4 122.88(19) .
C49 C48 C47 121.5(3) .
C49 C48 H48 119.3 .
C47 C48 H48 119.3 .
C50 C49 C48 120.0(3) .
C50 C49 H49 120 .
C48 C49 H49 120 .
C49 C50 C51 119.5(3) .
C49 C50 H50 120.2 .
C51 C50 H50 120.2 .
C50 C51 C52 120.6(3) .
C50 C51 H51 119.7 .
C52 C51 H51 119.7 .
C51 C52 C47 120.9(2) .
C51 C52 H52 119.6 .
C47 C52 H52 119.6 .
C58 C53 C54 115.3(2) .
C58 C53 B1 122.9(2) .
C54 C53 B1 121.7(2) .
C55 C54 C53 122.1(2) .
C55 C54 H54 119 .
C53 C54 H54 119 .
C56 C55 C54 121.5(2) .
C56 C55 C59 118.3(2) .
C54 C55 C59 120.1(2) .
C55 C56 C57 117.4(2) .
C55 C56 H56 121.3 .
C57 C56 H56 121.3 .
C56 C57 C58 121.0(2) .
C56 C57 C60 120.3(2) .
C58 C57 C60 118.8(2) .
C57 C58 C53 122.5(2) .
C57 C58 H58 118.7 .
C53 C58 H58 118.7 .
C62 C61 C66 115.6(2) .
C62 C61 B1 121.2(2) .
C66 C61 B1 122.8(2) .
C63 C62 C61 122.5(2) .
C63 C62 H62 118.8 .
C61 C62 H62 118.8 .
C64 C63 C62 121.1(2) .
C64 C63 C67 121.1(2) .
C62 C63 C67 117.8(2) .
C63 C64 C65 117.6(2) .
C63 C64 H64 121.2 .
C65 C64 H64 121.2 .
C66 C65 C64 121.3(2) .
C66 C65 C68 121.7(2) .
C64 C65 C68 117.0(2) .
C65 C66 C61 121.8(2) .
C65 C66 H66 119.1 .
C61 C66 H66 119.1 .
F7 C67 F9 107.7(2) .
F7 C67 F8 106.0(2) .
F9 C67 F8 104.9(2) .
F7 C67 C63 113.7(2) .
F9 C67 C63 112.2(2) .
F8 C67 C63 111.8(2) .
F11 C68 F10 106.4(2) .
F11 C68 F12 106.2(2) .
F10 C68 F12 106.2(2) .
F11 C68 C65 113.4(2) .
F10 C68 C65 112.5(2) .
F12 C68 C65 111.7(2) .
C74 C69 C70 116.3(2) .
C74 C69 B1 122.6(2) .
C70 C69 B1 120.5(2) .
C71 C70 C69 121.7(2) .
C71 C70 H70 119.1 .
C69 C70 H70 119.1 .
C72 C71 C70 120.9(2) .
C72 C71 C76 120.3(3) .
C70 C71 C76 118.7(3) .
C73 C72 C71 118.3(2) .
C73 C72 H72 120.9 .
C71 C72 H72 120.9 .
C72 C73 C74 120.8(2) .
C72 C73 C75 119.6(2) .
C74 C73 C75 119.5(3) .
C73 C74 C69 121.9(2) .
C73 C74 H74 119.1 .
C69 C74 H74 119.1 .
F13 C75 F14 109.6(3) .
F13 C75 F15 104.9(3) .
F14 C75 F15 103.3(3) .
F13 C75 C73 112.9(2) .
F14 C75 C73 112.5(3) .
F15 C75 C73 112.9(2) .
F16 C76 F18 106.1(3) .
F16 C76 F17 108.0(3) .
F18 C76 F17 104.2(3) .
F16 C76 C71 112.8(3) .
F18 C76 C71 112.7(3) .
F17 C76 C71 112.4(3) .
C82 C77 C78 116.0(2) .
C82 C77 B1 123.2(2) .
C78 C77 B1 120.6(2) .
C79 C78 C77 121.9(2) .
C79 C78 H78 119.1 .
C77 C78 H78 119.1 .
C80 C79 C78 121.0(3) .
C80 C79 C83 119.1(2) .
C78 C79 C83 119.9(3) .
C81 C80 C79 118.1(2) .
C81 C80 H80 121 .
C79 C80 H80 121 .
C80 C81 C82 121.1(2) .
C80 C81 C84 119.3(2) .
C82 C81 C84 119.5(3) .
C81 C82 C77 121.9(2) .
C81 C82 H82 119.1 .
C77 C82 H82 119.1 .
Mn1 N1 H1C 109.5 .
Mn1 N1 H1D 109.5 .
H1C N1 H1D 109.5 .
Mn1 N1 H1E 109.5 .
H1C N1 H1E 109.5 .
H1D N1 H1E 109.5 .
C69 B1 C53 103.60(18) .
C69 B1 C61 113.67(18) .
C53 B1 C61 112.55(19) .
C69 B1 C77 111.99(19) .
C53 B1 C77 112.10(18) .
C61 B1 C77 103.24(18) .
F2B C59 F1B 117.9(13) .
F1 C59 F3 107.5(3) .
F1 C59 F2 105.3(3) .
F3 C59 F2 103.9(3) .
F2B C59 F3B 102.1(10) .
F1B C59 F3B 98.1(10) .
F2B C59 C55 119.8(8) .
F1B C59 C55 110.8(11) .
F1 C59 C55 114.6(3) .
F3 C59 C55 113.5(2) .
F2 C59 C55 111.2(2) .
F3B C59 C55 104.0(7) .
F4 C60 F5 109.3(4) .
F4B C60 F6B 114.3(17) .
F4 C60 F6 104.0(3) .
F5 C60 F6 105.2(3) .
F4B C60 F5B 101.4(8) .
F6B C60 F5B 95.8(14) .
F4B C60 C57 121.9(6) .
F4 C60 C57 113.2(2) .
F5 C60 C57 114.1(3) .
F6B C60 C57 114.0(19) .
F6 C60 C57 110.2(2) .
F5B C60 C57 104.0(5) .
F20 C83 F19 112.5(4) .
F20 C83 F21 106.7(3) .
F19 C83 F21 102.2(3) .
F21B C83 F19B 106.5(7) .
F21B C83 F20B 100.6(7) .
F19B C83 F20B 94.3(7) .
F20 C83 C79 113.2(3) .
F21B C83 C79 124.1(5) .
F19 C83 C79 111.1(3) .
F21 C83 C79 110.5(3) .
F19B C83 C79 115.4(4) .
F20B C83 C79 110.9(4) .
F24B C84 F23B 125.4(7) .
F22 C84 F23 109.1(3) .
F22 C84 F24 101.5(3) .
F23 C84 F24 101.2(3) .
F24B C84 F22B 105.7(5) .
F23B C84 F22B 99.2(6) .
F24B C84 C81 110.7(4) .
F23B C84 C81 108.9(4) .
F22 C84 C81 115.3(3) .
F23 C84 C81 115.6(3) .
F24 C84 C81 112.4(2) .
F22B C84 C81 104.3(3) .
C5 P1 C1 100.55(11) .
C5 P1 C11 101.95(11) .
C1 P1 C11 103.15(12) .
C5 P1 Mn1 122.67(8) .
C1 P1 Mn1 105.46(8) .
C11 P1 Mn1 119.86(8) .
C23 P2 C17 106.1(4) .
C23 P2 C2 99.10(11) .
C17 P2 C2 104.2(5) .
C23 P2 C17B 104.1(3) .
C2 P2 C17B 105.2(4) .
C23 P2 Mn1 121.15(8) .
C17 P2 Mn1 114.2(5) .
C2 P2 Mn1 109.84(8) .
C17B P2 Mn1 115.3(4) .
C35 P3 C3 103.75(11) .
C35 P3 C29 101.39(11) .
C3 P3 C29 100.49(11) .
C35 P3 Mn1 118.92(8) .
C3 P3 Mn1 106.86(8) .
C29 P3 Mn1 122.58(8) .
C47 P4 C4 103.00(11) .
C47 P4 C41 104.0(3) .
C4 P4 C41 98.9(2) .
C47 P4 C41B 101.5(4) .
C4 P4 C41B 97.2(3) .
C47 P4 Mn1 115.04(8) .
C4 P4 Mn1 108.96(8) .
C41 P4 Mn1 124.0(2) .
C41B P4 Mn1 127.5(3) .
C1O Mn1 N1 177.25(9) .
C1O Mn1 P1 86.28(7) .
N1 Mn1 P1 94.80(6) .
C1O Mn1 P2 89.26(8) .
N1 Mn1 P2 88.41(6) .
P1 Mn1 P2 80.88(3) .
C1O Mn1 P4 92.60(8) .
N1 Mn1 P4 89.80(6) .
P1 Mn1 P4 96.07(3) .
P2 Mn1 P4 176.32(2) .
C1O Mn1 P3 92.28(7) .
N1 Mn1 P3 86.68(6) .
P1 Mn1 P3 178.34(2) .
P2 Mn1 P3 99.94(3) .
P4 Mn1 P3 83.16(3) .
Cl1 C85 Cl2 119.8(5) .
Cl1 C85 H85A 107.4 .
Cl2 C85 H85A 107.4 .
Cl1 C85 H85B 107.4 .
Cl2 C85 H85B 107.4 .
H85A C85 H85B 106.9 .
Cl4 C86 Cl3 108.2(4) .
Cl4 C86 H86A 110.1 .
Cl3 C86 H86A 110.1 .
Cl4 C86 H86B 110.1 .
Cl3 C86 H86B 110.1 .
H86A C86 H86B 108.4 .
C85B Cl1B Cl1B 126(2) 2_767
Cl1B C85B Cl2B 117.7(8) .
Cl1B C85B H85C 107.9 .
Cl2B C85B H85C 107.9 .
Cl1B C85B H85D 107.9 .
Cl2B C85B H85D 107.9 .
H85C C85B H85D 107.2 .
Cl4B C86B Cl3B 109.2(4) .
Cl4B C86B H86C 109.8 .
Cl3B C86B H86C 109.8 .
Cl4B C86B H86D 109.8 .
Cl3B C86B H86D 109.8 .
H86C C86B H86D 108.3 .
C18B C17B C22B 120 .
C18B C17B P2 122.5(6) .
C22B C17B P2 117.5(6) .
C19B C18B C17B 120 .
C19B C18B H18B 120 .
C17B C18B H18B 120 .
C20B C19B C18B 120 .
C20B C19B H19B 120 .
C18B C19B H19B 120 .
C19B C20B C21B 120 .
C19B C20B H20B 120 .
C21B C20B H20B 120 .
C22B C21B C20B 120 .
C22B C21B H21B 120 .
C20B C21B H21B 120 .
C21B C22B C17B 120 .
C21B C22B H22B 120 .
C17B C22B H22B 120 .
C42B C41B C46B 120 .
C42B C41B P4 118.3(7) .
C46B C41B P4 121.4(7) .
C41B C42B C43B 120 .
C41B C42B H42B 120 .
C43B C42B H42B 120 .
C42B C43B C44B 120 .
C42B C43B H43B 120 .
C44B C43B H43B 120 .
C45B C44B C43B 120 .
C45B C44B H44B 120 .
C43B C44B H44B 120 .
C44B C45B C46B 120 .
C44B C45B H45B 120 .
C46B C45B H45B 120 .
C45B C46B C41B 120 .
C45B C46B H46B 120 .
C41B C46B H46B 120 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.525(3) .
C1 P1 1.842(2) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C1O O1 1.176(3) .
C1O Mn1 1.761(2) .
C2 P2 1.865(2) .
C2 H2A 0.99 .
C2 H2B 0.99 .
C3 C4 1.523(3) .
C3 P3 1.838(2) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 P4 1.846(2) .
C4 H4A 0.99 .
C4 H4B 0.99 .
C5 C10 1.391(3) .
C5 C6 1.397(3) .
C5 P1 1.832(2) .
C6 C7 1.391(4) .
C6 H6 0.95 .
C7 C8 1.384(4) .
C7 H7 0.95 .
C8 C9 1.376(4) .
C8 H8 0.95 .
C9 C10 1.392(3) .
C9 H9 0.95 .
C10 H10 0.95 .
C11 C12 1.388(4) .
C11 C16 1.404(4) .
C11 P1 1.844(2) .
C12 C13 1.399(4) .
C12 H12 0.95 .
C13 C14 1.378(5) .
C13 H13 0.95 .
C14 C15 1.370(6) .
C14 H14 0.95 .
C15 C16 1.399(4) .
C15 H15 0.95 .
C16 H16 0.95 .
C17 C18 1.39 .
C17 C22 1.39 .
C17 P2 1.846(7) .
C18 C19 1.39 .
C18 H18 0.95 .
C19 C20 1.39 .
C19 H19 0.95 .
C20 C21 1.39 .
C20 H20 0.95 .
C21 C22 1.39 .
C21 H21 0.95 .
C22 H22 0.95 .
C23 C24 1.393(3) .
C23 C28 1.406(3) .
C23 P2 1.837(2) .
C24 C25 1.392(4) .
C24 H24 0.95 .
C25 C26 1.385(4) .
C25 H25 0.95 .
C26 C27 1.389(4) .
C26 H26 0.95 .
C27 C28 1.383(4) .
C27 H27 0.95 .
C28 H28 0.95 .
C29 C34 1.393(4) .
C29 C30 1.402(4) .
C29 P3 1.838(2) .
C30 C31 1.393(4) .
C30 H30 0.95 .
C31 C32 1.377(5) .
C31 H31 0.95 .
C32 C33 1.386(5) .
C32 H32 0.95 .
C33 C34 1.392(4) .
C33 H33 0.95 .
C34 H34 0.95 .
C35 C36 1.390(3) .
C35 C40 1.395(3) .
C35 P3 1.832(2) .
C36 C37 1.391(3) .
C36 H36 0.95 .
C37 C38 1.381(4) .
C37 H37 0.95 .
C38 C39 1.385(4) .
C38 H38 0.95 .
C39 C40 1.394(3) .
C39 H39 0.95 .
C40 H40 0.95 .
C41 C42 1.39 .
C41 C46 1.39 .
C41 P4 1.850(6) .
C42 C43 1.39 .
C42 H42 0.95 .
C43 C44 1.39 .
C43 H43 0.95 .
C44 C45 1.39 .
C44 H44 0.95 .
C45 C46 1.39 .
C45 H45 0.95 .
C46 H46 0.95 .
C47 C48 1.394(4) .
C47 C52 1.397(3) .
C47 P4 1.838(2) .
C48 C49 1.392(4) .
C48 H48 0.95 .
C49 C50 1.379(4) .
C49 H49 0.95 .
C50 C51 1.381(4) .
C50 H50 0.95 .
C51 C52 1.391(4) .
C51 H51 0.95 .
C52 H52 0.95 .
C53 C58 1.396(3) .
C53 C54 1.407(3) .
C53 B1 1.638(3) .
C54 C55 1.387(3) .
C54 H54 0.95 .
C55 C56 1.386(3) .
C55 C59 1.496(3) .
C56 C57 1.388(3) .
C56 H56 0.95 .
C57 C58 1.394(3) .
C57 C60 1.490(3) .
C58 H58 0.95 .
C61 C62 1.399(3) .
C61 C66 1.406(3) .
C61 B1 1.641(3) .
C62 C63 1.388(3) .
C62 H62 0.95 .
C63 C64 1.383(3) .
C63 C67 1.493(3) .
C64 C65 1.391(3) .
C64 H64 0.95 .
C65 C66 1.390(3) .
C65 C68 1.499(3) .
C66 H66 0.95 .
C67 F7 1.332(3) .
C67 F9 1.344(3) .
C67 F8 1.345(3) .
C68 F11 1.335(3) .
C68 F10 1.339(3) .
C68 F12 1.342(3) .
C69 C74 1.397(3) .
C69 C70 1.401(3) .
C69 B1 1.635(3) .
C70 C71 1.389(4) .
C70 H70 0.95 .
C71 C72 1.385(4) .
C71 C76 1.502(4) .
C72 C73 1.383(4) .
C72 H72 0.95 .
C73 C74 1.391(4) .
C73 C75 1.498(4) .
C74 H74 0.95 .
C75 F13 1.296(4) .
C75 F14 1.325(4) .
C75 F15 1.333(4) .
C76 F16 1.318(5) .
C76 F18 1.329(4) .
C76 F17 1.330(4) .
C77 C82 1.399(3) .
C77 C78 1.404(3) .
C77 B1 1.643(3) .
C78 C79 1.392(3) .
C78 H78 0.95 .
C79 C80 1.387(4) .
C79 C83 1.491(4) .
C80 C81 1.381(4) .
C80 H80 0.95 .
C81 C82 1.394(3) .
C81 C84 1.499(4) .
C82 H82 0.95 .
N1 Mn1 2.149(2) .
N1 H1C 0.91 .
N1 H1D 0.91 .
N1 H1E 0.91 .
F1 C59 1.322(4) .
F2 C59 1.365(4) .
F3 C59 1.328(3) .
C59 F2B 1.239(11) .
C59 F1B 1.317(12) .
C59 F3B 1.412(11) .
F4 C60 1.306(3) .
F5 C60 1.318(4) .
F6 C60 1.380(4) .
C60 F4B 1.198(9) .
C60 F6B 1.324(14) .
C60 F5B 1.485(10) .
F19 C83 1.327(4) .
F20 C83 1.253(5) .
F21 C83 1.343(4) .
C83 F21B 1.260(9) .
C83 F19B 1.387(8) .
C83 F20B 1.449(9) .
F22 C84 1.307(4) .
F23 C84 1.324(4) .
F24 C84 1.410(4) .
C84 F24B 1.192(7) .
C84 F23B 1.231(8) .
C84 F22B 1.449(6) .
P1 Mn1 2.2951(9) .
P2 C17B 1.872(5) .
P2 Mn1 2.3349(9) .
P3 Mn1 2.3494(9) .
P4 C41B 1.871(10) .
P4 Mn1 2.3483(9) .
Cl1 C85 1.735(9) .
C85 Cl2 1.784(10) .
C85 H85A 0.99 .
C85 H85B 0.99 .
Cl3 C86 1.792(7) .
C86 Cl4 1.725(6) .
C86 H86A 0.99 .
C86 H86B 0.99 .
Cl1B C85B 1.745(10) .
Cl1B Cl1B 2.45(3) 2_767
C85B Cl2B 1.789(11) .
C85B H85C 0.99 .
C85B H85D 0.99 .
Cl3B C86B 1.798(7) .
C86B Cl4B 1.727(6) .
C86B H86C 0.99 .
C86B H86D 0.99 .
C17B C18B 1.39 .
C17B C22B 1.39 .
C18B C19B 1.39 .
C18B H18B 0.95 .
C19B C20B 1.39 .
C19B H19B 0.95 .
C20B C21B 1.39 .
C20B H20B 0.95 .
C21B C22B 1.39 .
C21B H21B 0.95 .
C22B H22B 0.95 .
C41B C42B 1.39 .
C41B C46B 1.39 .
C42B C43B 1.39 .
C42B H42B 0.95 .
C43B C44B 1.39 .
C43B H43B 0.95 .
C44B C45B 1.39 .
C44B H44B 0.95 .
C45B C46B 1.39 .
C45B H45B 0.95 .
C46B H46B 0.95 .
