#------------------------------------------------------------------------------
#$Date: 2019-11-06 04:21:56 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223386 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/44/7124445.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_7124445
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         'C54 H48 Mn O2 P4, C32 H12 B F24'
_chemical_formula_sum            'C86 H60 B F24 Mn O2 P4'
_chemical_formula_weight         1770.97
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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             2019-04-02T16:29:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-01 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1290(11)
_cell_length_b                   18.6974(17)
_cell_length_c                   36.581(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      2.23
_cell_measurement_wavelength     0.71073
_cell_volume                     8295.9(13)
_computing_cell_refinement       'SAINT V8.34A 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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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      -0.025036
_diffrn_orient_matrix_UB_12      -0.016537
_diffrn_orient_matrix_UB_13      -0.024636
_diffrn_orient_matrix_UB_21      0.030349
_diffrn_orient_matrix_UB_22      0.044624
_diffrn_orient_matrix_UB_23      -0.011216
_diffrn_orient_matrix_UB_31      0.072454
_diffrn_orient_matrix_UB_32      -0.024406
_diffrn_orient_matrix_UB_33      -0.003815
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            14403
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     540
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0686
_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)+(0.0779P)²+22.0432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0
_reflns_number_gt                5136
_reflns_number_total             7645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc06915a3.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7124445
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, z+1/2'
'-x, -y, -z'
'-x, y-1/2, z'
'x, -y-1/2, z-1/2'
'x, y, -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
C36 C 0.0220(5) 0.2268(3) 0.75 0.0209(13) Uani 1 2 d S T P
Mn1 Mn 0.36709(7) 0.25 1 0.0172(2) Uani 1 2 d S T P
C42 C -0.0014(4) 0.3968(2) 0.71806(12) 0.0326(11) Uani 1 1 d . . .
H42 H 0.0202 0.3766 0.6953 0.039 Uiso 1 1 calc R U .
P1 P 0.24122(9) 0.33839(5) 0.98293(3) 0.0198(3) Uani 1 1 d . . .
P2 P 0.49786(9) 0.16126(5) 1.01201(3) 0.0196(3) Uani 1 1 d . . .
F8 F -0.0940(3) 0.1397(2) 0.65306(8) 0.0729(12) Uani 1 1 d . . .
F9 F -0.1516(5) 0.0477(3) 0.68099(10) 0.115(2) Uani 1 1 d . . .
F7 F -0.2523(4) 0.1369(4) 0.67701(12) 0.140(3) Uani 1 1 d . . .
F10 F -0.2212(4) 0.4715(2) 0.67764(13) 0.1052(17) Uani 1 1 d . . .
F12 F -0.0627(5) 0.4631(2) 0.65418(9) 0.128(2) Uani 1 1 d . . .
F11 F -0.1057(3) 0.55984(15) 0.68181(8) 0.0554(9) Uani 1 1 d . . .
F4 F 0.2951(3) 0.11590(14) 0.63956(8) 0.0459(8) Uani 1 1 d . . .
F5 F 0.4612(3) 0.15087(16) 0.64792(9) 0.0526(8) Uani 1 1 d . . .
F6 F 0.3705(3) 0.10161(17) 0.69205(8) 0.0607(10) Uani 1 1 d . . .
F3 F 0.4423(3) 0.40729(17) 0.63234(10) 0.0682(11) Uani 1 1 d . . .
F2 F 0.2800(3) 0.44658(17) 0.63402(9) 0.0610(9) Uani 1 1 d . . .
F1 F 0.3823(3) 0.46584(16) 0.67945(9) 0.0609(9) Uani 1 1 d . . .
O1 O 0.3536(3) 0.20276(16) 0.92223(8) 0.0300(7) Uani 1 1 d . . .
C37 C -0.0222(4) 0.1996(2) 0.71778(12) 0.0307(11) Uani 1 1 d . . .
H37 H 0.0049 0.217 0.6951 0.037 Uiso 1 1 calc R U .
C33 C 0.2370(4) 0.2235(2) 0.70199(12) 0.0269(10) Uani 1 1 d . . .
H33 H 0.2078 0.1803 0.7116 0.032 Uiso 1 1 calc R U .
C31 C 0.3630(4) 0.2818(2) 0.66011(12) 0.0302(11) Uani 1 1 d . . .
H31 H 0.4188 0.2798 0.6419 0.036 Uiso 1 1 calc R U .
C29 C 0.2406(4) 0.3500(2) 0.69920(12) 0.0291(10) Uani 1 1 d . . .
H29 H 0.2151 0.3955 0.7071 0.035 Uiso 1 1 calc R U .
C41 C 0.0363(5) 0.3654(3) 0.75 0.0258(14) Uani 1 2 d S T P
C27 C 0.3608(3) 0.2205(2) 0.95221(12) 0.0210(9) Uani 1 1 d . . .
C38 C -0.1052(4) 0.1477(3) 0.71761(12) 0.0329(11) Uani 1 1 d . . .
C40 C -0.1517(6) 0.1208(4) 0.68234(16) 0.071(2) Uani 1 1 d . . .
C39 C -0.1484(6) 0.1216(3) 0.75 0.0307(15) Uani 1 2 d S T P
H39 H -0.2057 0.087 0.75 0.037 Uiso 1 2 calc R U P
C43 C -0.0695(5) 0.4569(3) 0.71779(14) 0.0398(13) Uani 1 1 d . . .
C45 C -0.1102(6) 0.4876(3) 0.68263(18) 0.067(2) Uani 1 1 d . . .
C44 C -0.1008(6) 0.4887(4) 0.75 0.0373(17) Uani 1 2 d S T P
H44 H -0.143 0.5315 0.75 0.045 Uiso 1 2 calc R U P
C28 C 0.1950(4) 0.2884(2) 0.71504(11) 0.0232(10) Uani 1 1 d . . .
C32 C 0.3198(4) 0.2191(2) 0.67549(12) 0.0299(10) Uani 1 1 d . . .
C35 C 0.3617(4) 0.1477(3) 0.66372(13) 0.0392(13) Uani 1 1 d . . .
C30 C 0.3220(4) 0.3468(3) 0.67230(12) 0.0334(11) Uani 1 1 d . . .
C34 C 0.3614(5) 0.4146(3) 0.65577(16) 0.0504(15) Uani 1 1 d . . .
C13 C 0.3225(4) 0.4043(2) 0.95739(12) 0.0254(10) Uani 1 1 d . . .
H13A H 0.3477 0.3839 0.9339 0.03 Uiso 1 1 calc R U .
H13B H 0.2779 0.4475 0.9523 0.03 Uiso 1 1 calc R U .
C14 C 0.4212(4) 0.4230(2) 0.98164(13) 0.0276(10) Uani 1 1 d . . .
H14A H 0.396 0.442 1.0055 0.033 Uiso 1 1 calc R U .
H14B H 0.4683 0.4593 0.9697 0.033 Uiso 1 1 calc R U .
C21 C 0.5823(4) 0.1599(2) 1.05382(11) 0.0244(9) Uani 1 1 d . . .
C26 C 0.5890(4) 0.2179(2) 1.07731(11) 0.0243(9) Uani 1 1 d . . .
H26 H 0.5536 0.2615 1.0708 0.029 Uiso 1 1 calc R U .
C25 C 0.6465(4) 0.2137(2) 1.11028(12) 0.0284(10) Uani 1 1 d . . .
H25 H 0.6503 0.254 1.126 0.034 Uiso 1 1 calc R U .
C24 C 0.6982(4) 0.1501(2) 1.11994(12) 0.0305(11) Uani 1 1 d . . .
H24 H 0.7359 0.1464 1.1426 0.037 Uiso 1 1 calc R U .
C23 C 0.6943(4) 0.0918(3) 1.09614(13) 0.0341(11) Uani 1 1 d . . .
H23 H 0.7303 0.0484 1.1025 0.041 Uiso 1 1 calc R U .
C22 C 0.6382(4) 0.0971(2) 1.06349(12) 0.0297(10) Uani 1 1 d . . .
H22 H 0.6374 0.0574 1.0473 0.036 Uiso 1 1 calc R U .
C15 C 0.5977(3) 0.1350(2) 0.97683(11) 0.0224(9) Uani 1 1 d . . .
C16 C 0.5622(4) 0.1011(2) 0.94475(12) 0.0251(10) Uani 1 1 d . . .
H16 H 0.4861 0.0905 0.9417 0.03 Uiso 1 1 calc R U .
C17 C 0.6357(4) 0.0829(2) 0.91746(12) 0.0296(11) Uani 1 1 d . . .
H17 H 0.6101 0.0605 0.8958 0.036 Uiso 1 1 calc R U .
C18 C 0.7475(4) 0.0976(2) 0.92194(13) 0.0329(11) Uani 1 1 d . . .
H18 H 0.7987 0.0849 0.9034 0.04 Uiso 1 1 calc R U .
C19 C 0.7835(4) 0.1307(2) 0.95342(13) 0.0327(11) Uani 1 1 d . . .
H19 H 0.8598 0.1404 0.9566 0.039 Uiso 1 1 calc R U .
C20 C 0.7093(4) 0.1499(2) 0.98054(12) 0.0268(10) Uani 1 1 d . . .
H20 H 0.7352 0.1735 1.0019 0.032 Uiso 1 1 calc R U .
C1 C 0.1296(3) 0.3196(2) 0.95057(11) 0.0206(9) Uani 1 1 d . . .
C2 C 0.0218(3) 0.3110(2) 0.96219(12) 0.0248(10) Uani 1 1 d . . .
H2 H 0.0038 0.3173 0.9873 0.03 Uiso 1 1 calc R U .
C3 C -0.0599(4) 0.2933(2) 0.93722(13) 0.0297(11) Uani 1 1 d . . .
H3 H -0.1336 0.2871 0.9455 0.036 Uiso 1 1 calc R U .
C4 C -0.0359(4) 0.2844(2) 0.90074(13) 0.0335(11) Uani 1 1 d . . .
H4 H -0.0925 0.2723 0.8839 0.04 Uiso 1 1 calc R U .
C5 C 0.0713(4) 0.2933(2) 0.88890(12) 0.0298(11) Uani 1 1 d . . .
H5 H 0.0889 0.2869 0.8638 0.036 Uiso 1 1 calc R U .
C6 C 0.1527(4) 0.3115(2) 0.91335(12) 0.0272(10) Uani 1 1 d . . .
H6 H 0.2258 0.3186 0.9048 0.033 Uiso 1 1 calc R U .
C7 C 0.1720(3) 0.3949(2) 1.01712(11) 0.0235(9) Uani 1 1 d . . .
C8 C 0.1346(3) 0.3660(2) 1.04986(12) 0.0274(10) Uani 1 1 d . . .
H8 H 0.146 0.3167 1.0549 0.033 Uiso 1 1 calc R U .
C9 C 0.0803(4) 0.4090(2) 1.07550(13) 0.0336(11) Uani 1 1 d . . .
H9 H 0.0561 0.3888 1.0979 0.04 Uiso 1 1 calc R U .
C10 C 0.0616(4) 0.4808(3) 1.06842(14) 0.0362(12) Uani 1 1 d . . .
H10 H 0.0239 0.5099 1.0857 0.043 Uiso 1 1 calc R U .
C11 C 0.0989(5) 0.5092(3) 1.03570(15) 0.0517(15) Uani 1 1 d . . .
H11 H 0.0878 0.5586 1.0307 0.062 Uiso 1 1 calc R U .
C12 C 0.1519(5) 0.4669(2) 1.01025(14) 0.0418(13) Uani 1 1 d . . .
H12 H 0.175 0.4873 0.9877 0.05 Uiso 1 1 calc R U .
B1 B 0.1117(6) 0.2926(4) 0.75 0.0228(15) Uani 1 2 d S T P
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'
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'
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
C37 C36 C37 115.8(6) 8_557 .
C37 C36 B1 121.9(3) 8_557 .
C37 C36 B1 121.9(3) . .
C27 Mn1 C27 175.3(3) 2_557 .
C27 Mn1 P1 90.87(13) 2_557 .
C27 Mn1 P1 86.02(13) . .
C27 Mn1 P1 86.02(13) 2_557 2_557
C27 Mn1 P1 90.87(13) . 2_557
P1 Mn1 P1 98.34(6) . 2_557
C27 Mn1 P2 89.65(13) 2_557 2_557
C27 Mn1 P2 93.57(13) . 2_557
P1 Mn1 P2 83.74(4) . 2_557
P1 Mn1 P2 175.22(4) 2_557 2_557
C27 Mn1 P2 93.57(13) 2_557 .
C27 Mn1 P2 89.66(13) . .
P1 Mn1 P2 175.22(4) . .
P1 Mn1 P2 83.74(4) 2_557 .
P2 Mn1 P2 94.51(6) 2_557 .
C41 C42 C43 122.9(5) . .
C41 C42 H42 118.5 . .
C43 C42 H42 118.5 . .
C1 P1 C13 101.36(19) . .
C1 P1 C7 102.26(19) . .
C13 P1 C7 101.9(2) . .
C1 P1 Mn1 121.33(13) . .
C13 P1 Mn1 105.11(14) . .
C7 P1 Mn1 121.53(14) . .
C15 P2 C21 102.22(19) . .
C15 P2 C14 101.13(19) . 2_557
C21 P2 C14 99.5(2) . 2_557
C15 P2 Mn1 120.41(13) . .
C21 P2 Mn1 122.92(14) . .
C14 P2 Mn1 106.73(14) 2_557 .
C36 C37 C38 122.3(4) . .
C36 C37 H37 118.8 . .
C38 C37 H37 118.8 . .
C32 C33 C28 123.3(4) . .
C32 C33 H33 118.3 . .
C28 C33 H33 118.3 . .
C30 C31 C32 118.0(4) . .
C30 C31 H31 121 . .
C32 C31 H31 121 . .
C30 C29 C28 122.4(4) . .
C30 C29 H29 118.8 . .
C28 C29 H29 118.8 . .
C42 C41 C42 115.0(6) . 8_557
C42 C41 B1 122.4(3) . .
C42 C41 B1 122.4(3) 8_557 .
O1 C27 Mn1 177.9(4) . .
C39 C38 C37 120.8(4) . .
C39 C38 C40 118.6(5) . .
C37 C38 C40 120.6(4) . .
F7 C40 F8 108.6(6) . .
F7 C40 F9 103.4(6) . .
F8 C40 F9 103.7(6) . .
F7 C40 C38 114.5(7) . .
F8 C40 C38 114.1(5) . .
F9 C40 C38 111.6(5) . .
C38 C39 C38 117.8(6) . 8_557
C38 C39 H39 121.1 . .
C38 C39 H39 121.1 8_557 .
C44 C43 C42 120.5(5) . .
C44 C43 C45 118.7(5) . .
C42 C43 C45 120.8(5) . .
F12 C45 F11 108.8(6) . .
F12 C45 F10 104.7(6) . .
F11 C45 F10 104.5(5) . .
F12 C45 C43 114.6(5) . .
F11 C45 C43 113.0(5) . .
F10 C45 C43 110.5(6) . .
C43 C44 C43 118.1(6) 8_557 .
C43 C44 H44 121 8_557 .
C43 C44 H44 121 . .
C33 C28 C29 115.3(4) . .
C33 C28 B1 122.3(4) . .
C29 C28 B1 122.0(4) . .
C33 C32 C31 119.8(4) . .
C33 C32 C35 119.9(4) . .
C31 C32 C35 120.3(4) . .
F4 C35 F5 106.2(4) . .
F4 C35 F6 105.8(4) . .
F5 C35 F6 106.8(4) . .
F4 C35 C32 112.5(4) . .
F5 C35 C32 113.0(4) . .
F6 C35 C32 112.1(4) . .
C31 C30 C29 121.2(4) . .
C31 C30 C34 120.1(4) . .
C29 C30 C34 118.6(4) . .
F3 C34 F1 111.2(5) . .
F3 C34 F2 101.6(4) . .
F1 C34 F2 101.5(4) . .
F3 C34 C30 114.8(4) . .
F1 C34 C30 114.6(5) . .
F2 C34 C30 111.7(5) . .
C14 C13 P1 106.2(3) . .
C14 C13 H13A 110.5 . .
P1 C13 H13A 110.5 . .
C14 C13 H13B 110.5 . .
P1 C13 H13B 110.5 . .
H13A C13 H13B 108.7 . .
C13 C14 P2 105.8(3) . 2_557
C13 C14 H14A 110.6 . .
P2 C14 H14A 110.6 2_557 .
C13 C14 H14B 110.6 . .
P2 C14 H14B 110.6 2_557 .
H14A C14 H14B 108.7 . .
C26 C21 C22 118.1(4) . .
C26 C21 P2 122.5(3) . .
C22 C21 P2 119.3(3) . .
C21 C26 C25 121.4(4) . .
C21 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C24 C25 C26 119.6(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C24 C23 119.6(4) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C22 C23 C24 120.1(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C22 C21 121.1(4) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C20 C15 C16 118.2(4) . .
C20 C15 P2 121.5(3) . .
C16 C15 P2 120.3(3) . .
C17 C16 C15 121.2(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 119.6(4) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 119.7(4) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 120.6(5) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C15 120.7(4) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
C2 C1 C6 118.4(4) . .
C2 C1 P1 121.4(3) . .
C6 C1 P1 120.1(3) . .
C1 C2 C3 120.0(4) . .
C1 C2 H2 120 . .
C3 C2 H2 120 . .
C4 C3 C2 121.0(4) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 120.1(4) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 121.1(4) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C8 C7 C12 118.4(4) . .
C8 C7 P1 120.7(3) . .
C12 C7 P1 120.9(4) . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 118.7(4) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C12 C11 C10 121.0(5) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C7 120.9(5) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
C28 B1 C28 103.2(5) . 8_557
C28 B1 C41 112.6(3) . .
C28 B1 C41 112.6(3) 8_557 .
C28 B1 C36 112.0(3) . .
C28 B1 C36 112.0(3) 8_557 .
C41 B1 C36 104.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C36 C37 1.391(5) 8_557
C36 C37 1.391(5) .
C36 B1 1.642(9) .
Mn1 C27 1.834(4) 2_557
Mn1 C27 1.834(4) .
Mn1 P1 2.3350(12) .
Mn1 P1 2.3350(12) 2_557
Mn1 P2 2.3370(12) 2_557
Mn1 P2 2.3371(12) .
C42 C41 1.385(6) .
C42 C43 1.394(7) .
C42 H42 0.95 .
P1 C1 1.832(4) .
P1 C13 1.834(4) .
P1 C7 1.840(4) .
P2 C15 1.834(4) .
P2 C21 1.841(4) .
P2 C14 1.844(4) 2_557
F8 C40 1.327(7) .
F9 C40 1.367(9) .
F7 C40 1.272(9) .
F10 C45 1.392(9) .
F12 C45 1.274(7) .
F11 C45 1.353(7) .
F4 C35 1.337(6) .
F5 C35 1.339(6) .
F6 C35 1.352(5) .
F3 C34 1.310(6) .
F2 C34 1.402(7) .
F1 C34 1.316(6) .
O1 C27 1.149(5) .
C37 C38 1.399(6) .
C37 H37 0.95 .
C33 C32 1.398(6) .
C33 C28 1.401(6) .
C33 H33 0.95 .
C31 C30 1.387(7) .
C31 C32 1.403(6) .
C31 H31 0.95 .
C29 C30 1.395(6) .
C29 C28 1.402(6) .
C29 H29 0.95 .
C41 C42 1.385(6) 8_557
C41 B1 1.639(9) .
C38 C39 1.384(6) .
C38 C40 1.495(7) .
C39 C38 1.384(6) 8_557
C39 H39 0.95 .
C43 C44 1.374(6) .
C43 C45 1.493(7) .
C44 C43 1.374(6) 8_557
C44 H44 0.95 .
C28 B1 1.632(6) .
C32 C35 1.492(7) .
C30 C34 1.483(7) .
C13 C14 1.530(6) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 P2 1.844(4) 2_557
C14 H14A 0.99 .
C14 H14B 0.99 .
C21 C26 1.386(6) .
C21 C22 1.402(6) .
C26 C25 1.396(6) .
C26 H26 0.95 .
C25 C24 1.389(6) .
C25 H25 0.95 .
C24 C23 1.396(7) .
C24 H24 0.95 .
C23 C22 1.378(6) .
C23 H23 0.95 .
C22 H22 0.95 .
C15 C20 1.388(6) .
C15 C16 1.402(6) .
C16 C17 1.381(6) .
C16 H16 0.95 .
C17 C18 1.394(7) .
C17 H17 0.95 .
C18 C19 1.378(7) .
C18 H18 0.95 .
C19 C20 1.386(6) .
C19 H19 0.95 .
C20 H20 0.95 .
C1 C2 1.384(6) .
C1 C6 1.398(6) .
C2 C3 1.389(6) .
C2 H2 0.95 .
C3 C4 1.376(7) .
C3 H3 0.95 .
C4 C5 1.381(7) .
C4 H4 0.95 .
C5 C6 1.375(6) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 C8 1.390(6) .
C7 C12 1.391(6) .
C8 C9 1.400(6) .
C8 H8 0.95 .
C9 C10 1.386(7) .
C9 H9 0.95 .
C10 C11 1.386(7) .
C10 H10 0.95 .
C11 C12 1.381(7) .
C11 H11 0.95 .
C12 H12 0.95 .
B1 C28 1.632(6) 8_557
