#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/68/4066822.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_4066822
loop_
_publ_author_name
'Welch, Kevin D.'
'Dougherty, William G.'
'Kassel, W. Scott'
'DuBois, Daniel L.'
'Bullock, R. Morris'
_publ_section_title
;
 Synthesis, Structures, and Reactions of Manganese Complexes Containing
 Diphosphine Ligands with Pendant Amines
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4532
_journal_paper_doi               10.1021/om100668e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C62 H56.5 Br F1.5 Mn N O P4'
_chemical_formula_weight         1118.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.992(2)
_cell_angle_beta                 102.014(2)
_cell_angle_gamma                112.728(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8796(5)
_cell_length_b                   13.5776(5)
_cell_length_c                   17.9331(10)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.27
_cell_measurement_theta_min      2.22
_cell_volume                     2662.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.34
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         19930
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0528P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                13181
_reflns_number_total             19930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100668e_si_002.cif
_cod_data_source_block           pnl030b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62 H56.50 Br F1.50 Mn N O P4'
_cod_database_code               4066822
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.28765(3) 0.48538(3) 0.237356(18) 0.01050(7) Uani 1 1 d . . .
Br1 Br 0.434644(19) 0.426365(19) 0.312578(13) 0.01652(6) Uani 1 1 d . . .
F1 F 0.6812(3) 1.1289(2) 0.12900(17) 0.1279(13) Uani 1 1 d . . .
F2 F 0.1778(4) 1.0141(3) 0.6135(3) 0.0621(12) Uani 0.50 1 d PD A -1
N1 N 0.59130(16) 0.64886(16) 0.20483(11) 0.0159(4) Uani 1 1 d . . .
O1 O 0.14816(12) 0.56621(12) 0.14676(8) 0.0109(3) Uani 1 1 d . . .
P1 P 0.44086(5) 0.66577(5) 0.29547(3) 0.01223(11) Uani 1 1 d . . .
P2 P 0.36459(5) 0.45425(5) 0.13581(3) 0.01245(11) Uani 1 1 d . . .
P3 P 0.17421(5) 0.49088(5) 0.32217(3) 0.01228(11) Uani 1 1 d . . .
P4 P 0.11354(5) 0.31423(5) 0.18912(3) 0.01266(11) Uani 1 1 d . . .
C1 C 0.4815(2) 0.67341(19) 0.45688(13) 0.0169(4) Uani 1 1 d . . .
H1A H 0.4526 0.5938 0.4340 0.020 Uiso 1 1 calc R . .
C2 C 0.5127(2) 0.7225(2) 0.54014(14) 0.0201(5) Uani 1 1 d . . .
H2A H 0.5063 0.6769 0.5737 0.024 Uiso 1 1 calc R . .
C3 C 0.5532(2) 0.8385(2) 0.57405(14) 0.0217(5) Uani 1 1 d . . .
H3A H 0.5715 0.8720 0.6306 0.026 Uiso 1 1 calc R . .
C4 C 0.5669(2) 0.9051(2) 0.52507(14) 0.0225(5) Uani 1 1 d . . .
H4A H 0.5966 0.9848 0.5484 0.027 Uiso 1 1 calc R . .
C5 C 0.5373(2) 0.85573(19) 0.44196(14) 0.0196(5) Uani 1 1 d . . .
H5A H 0.5483 0.9022 0.4090 0.024 Uiso 1 1 calc R . .
C6 C 0.49154(19) 0.73822(18) 0.40643(13) 0.0139(4) Uani 1 1 d . . .
C7 C 0.3395(2) 0.80989(19) 0.27796(13) 0.0181(4) Uani 1 1 d . . .
H7A H 0.2881 0.7700 0.3035 0.022 Uiso 1 1 calc R . .
C8 C 0.3291(2) 0.8995(2) 0.25878(15) 0.0247(5) Uani 1 1 d . . .
H8A H 0.2733 0.9229 0.2732 0.030 Uiso 1 1 calc R . .
C9 C 0.4005(3) 0.9554(2) 0.21834(15) 0.0298(6) Uani 1 1 d . . .
H9A H 0.3934 1.0169 0.2050 0.036 Uiso 1 1 calc R . .
C10 C 0.4816(3) 0.9212(2) 0.19760(16) 0.0303(6) Uani 1 1 d . . .
H10A H 0.5284 0.9577 0.1683 0.036 Uiso 1 1 calc R . .
C11 C 0.4952(2) 0.8339(2) 0.21931(14) 0.0227(5) Uani 1 1 d . . .
H11A H 0.5530 0.8126 0.2062 0.027 Uiso 1 1 calc R . .
C12 C 0.4245(2) 0.77702(18) 0.26031(13) 0.0161(4) Uani 1 1 d . . .
C13 C 0.58788(18) 0.68348(19) 0.28776(13) 0.0150(4) Uani 1 1 d . . .
H13A H 0.6464 0.7643 0.3157 0.018 Uiso 1 1 calc R . .
H13B H 0.6138 0.6389 0.3171 0.018 Uiso 1 1 calc R . .
C14 C 0.7169(2) 0.6917(2) 0.20918(15) 0.0253(5) Uani 1 1 d . . .
H14A H 0.7583 0.7743 0.2357 0.038 Uiso 1 1 calc R . .
H14B H 0.7215 0.6725 0.1543 0.038 Uiso 1 1 calc R . .
H14C H 0.7547 0.6568 0.2405 0.038 Uiso 1 1 calc R . .
C15 C 0.52976(19) 0.52576(19) 0.16272(13) 0.0157(4) Uani 1 1 d . . .
H15A H 0.5627 0.4902 0.1972 0.019 Uiso 1 1 calc R . .
H15B H 0.5494 0.5102 0.1122 0.019 Uiso 1 1 calc R . .
C16 C 0.3640(2) 0.2860(2) 0.00943(14) 0.0228(5) Uani 1 1 d . . .
H16A H 0.3848 0.3426 -0.0153 0.027 Uiso 1 1 calc R . .
C17 C 0.3530(2) 0.1800(2) -0.02918(16) 0.0306(6) Uani 1 1 d . . .
H17A H 0.3656 0.1643 -0.0800 0.037 Uiso 1 1 calc R . .
C18 C 0.3235(2) 0.0971(2) 0.00664(16) 0.0287(6) Uani 1 1 d . . .
H18A H 0.3152 0.0241 -0.0197 0.034 Uiso 1 1 calc R . .
C19 C 0.3061(2) 0.1211(2) 0.08087(16) 0.0251(5) Uani 1 1 d . . .
H19A H 0.2863 0.0645 0.1057 0.030 Uiso 1 1 calc R . .
C20 C 0.3174(2) 0.2273(2) 0.11934(14) 0.0194(5) Uani 1 1 d . . .
H20A H 0.3059 0.2430 0.1705 0.023 Uiso 1 1 calc R . .
C21 C 0.34522(19) 0.31131(18) 0.08379(13) 0.0152(4) Uani 1 1 d . . .
C22 C 0.3797(2) 0.5991(2) 0.04293(14) 0.0215(5) Uani 1 1 d . . .
H22A H 0.4549 0.6505 0.0829 0.026 Uiso 1 1 calc R . .
C23 C 0.3356(2) 0.6291(2) -0.02138(15) 0.0266(5) Uani 1 1 d . . .
H23A H 0.3811 0.7010 -0.0251 0.032 Uiso 1 1 calc R . .
C24 C 0.2262(2) 0.5553(2) -0.07992(15) 0.0249(5) Uani 1 1 d . . .
H24A H 0.1970 0.5758 -0.1241 0.030 Uiso 1 1 calc R . .
C25 C 0.1596(2) 0.4516(2) -0.07384(15) 0.0253(5) Uani 1 1 d . . .
H25A H 0.0838 0.4013 -0.1134 0.030 Uiso 1 1 calc R . .
C26 C 0.2027(2) 0.4206(2) -0.01032(14) 0.0215(5) Uani 1 1 d . . .
H26A H 0.1562 0.3489 -0.0069 0.026 Uiso 1 1 calc R . .
C27 C 0.31417(19) 0.49379(19) 0.04903(13) 0.0148(4) Uani 1 1 d . . .
C28 C 0.2595(2) 0.41946(19) 0.44812(13) 0.0175(4) Uani 1 1 d . . .
H28A H 0.3238 0.4268 0.4280 0.021 Uiso 1 1 calc R . .
C29 C 0.2545(2) 0.3851(2) 0.51535(14) 0.0217(5) Uani 1 1 d . . .
H29A H 0.3163 0.3704 0.5415 0.026 Uiso 1 1 calc R . .
C30 C 0.1605(2) 0.3722(2) 0.54424(14) 0.0227(5) Uani 1 1 d . . .
H30A H 0.1582 0.3497 0.5906 0.027 Uiso 1 1 calc R . .
C31 C 0.0695(2) 0.3921(2) 0.50566(15) 0.0241(5) Uani 1 1 d . . .
H31A H 0.0036 0.3811 0.5246 0.029 Uiso 1 1 calc R . .
C32 C 0.0746(2) 0.4281(2) 0.43920(14) 0.0206(5) Uani 1 1 d . . .
H32A H 0.0126 0.4427 0.4133 0.025 Uiso 1 1 calc R . .
C33 C 0.17039(19) 0.44313(18) 0.41027(13) 0.0146(4) Uani 1 1 d . . .
C34 C 0.0589(2) 0.62858(19) 0.30205(14) 0.0193(5) Uani 1 1 d . . .
H34A H 0.0082 0.5708 0.2514 0.023 Uiso 1 1 calc R . .
C35 C 0.0468(2) 0.7274(2) 0.32445(16) 0.0240(5) Uani 1 1 d . . .
H35A H -0.0119 0.7367 0.2889 0.029 Uiso 1 1 calc R . .
C36 C 0.1194(2) 0.8124(2) 0.39788(16) 0.0241(5) Uani 1 1 d . . .
H36A H 0.1112 0.8801 0.4127 0.029 Uiso 1 1 calc R . .
C37 C 0.2044(2) 0.7979(2) 0.44987(15) 0.0218(5) Uani 1 1 d . . .
H37A H 0.2544 0.8557 0.5006 0.026 Uiso 1 1 calc R . .
C38 C 0.2167(2) 0.69925(19) 0.42799(13) 0.0170(4) Uani 1 1 d . . .
H38A H 0.2747 0.6899 0.4641 0.020 Uiso 1 1 calc R . .
C39 C 0.14483(19) 0.61343(18) 0.35340(13) 0.0135(4) Uani 1 1 d . . .
C40 C 0.03508(19) 0.37729(18) 0.24374(13) 0.0150(4) Uani 1 1 d . . .
H40A H -0.0098 0.4066 0.2109 0.018 Uiso 1 1 calc R . .
H40B H -0.0173 0.3253 0.2659 0.018 Uiso 1 1 calc R . .
C41 C 0.1662(2) 0.17484(19) 0.27177(14) 0.0188(5) Uani 1 1 d . . .
H41A H 0.2459 0.2334 0.2934 0.023 Uiso 1 1 calc R . .
C42 C 0.1358(2) 0.0787(2) 0.29482(15) 0.0237(5) Uani 1 1 d . . .
H42A H 0.1949 0.0722 0.3322 0.028 Uiso 1 1 calc R . .
C43 C 0.0201(2) -0.0073(2) 0.26342(15) 0.0246(5) Uani 1 1 d . . .
H43A H 0.0000 -0.0731 0.2787 0.029 Uiso 1 1 calc R . .
C44 C -0.0666(2) 0.0027(2) 0.20954(16) 0.0249(5) Uani 1 1 d . . .
H44A H -0.1464 -0.0558 0.1885 0.030 Uiso 1 1 calc R . .
C45 C -0.0369(2) 0.0982(2) 0.18639(15) 0.0217(5) Uani 1 1 d . . .
H45A H -0.0965 0.1044 0.1493 0.026 Uiso 1 1 calc R . .
C46 C 0.0803(2) 0.18564(18) 0.21716(13) 0.0152(4) Uani 1 1 d . . .
C47 C -0.0446(2) 0.2987(2) 0.04626(14) 0.0202(5) Uani 1 1 d . . .
H47A H -0.0515 0.3597 0.0792 0.024 Uiso 1 1 calc R . .
C48 C -0.1018(2) 0.2570(2) -0.03678(15) 0.0242(5) Uani 1 1 d . . .
H48A H -0.1483 0.2888 -0.0604 0.029 Uiso 1 1 calc R . .
C49 C -0.0911(2) 0.1689(2) -0.08520(15) 0.0270(6) Uani 1 1 d . . .
H49A H -0.1290 0.1413 -0.1422 0.032 Uiso 1 1 calc R . .
C50 C -0.0252(2) 0.1210(2) -0.05072(15) 0.0251(5) Uani 1 1 d . . .
H50A H -0.0183 0.0603 -0.0841 0.030 Uiso 1 1 calc R . .
C51 C 0.0306(2) 0.16141(19) 0.03245(14) 0.0199(5) Uani 1 1 d . . .
H51A H 0.0743 0.1270 0.0559 0.024 Uiso 1 1 calc R . .
C52 C 0.02335(19) 0.25207(18) 0.08207(13) 0.0150(4) Uani 1 1 d . . .
C53 C 0.2011(2) 0.53545(18) 0.18087(14) 0.0176(5) Uani 1 1 d . . .
C54 C 0.6933(3) 1.1906(3) 0.2032(2) 0.0523(10) Uani 1 1 d . . .
C55 C 0.6446(3) 1.2656(3) 0.2101(2) 0.0540(10) Uani 1 1 d . . .
H55A H 0.6017 1.2740 0.1640 0.065 Uiso 1 1 calc R . .
C56 C 0.6618(4) 1.3272(3) 0.2877(3) 0.0587(11) Uani 1 1 d . . .
H56A H 0.6309 1.3804 0.2959 0.070 Uiso 1 1 calc R . .
C57 C 0.7219(4) 1.3131(3) 0.3521(2) 0.0603(11) Uani 1 1 d . . .
H57A H 0.7332 1.3572 0.4051 0.072 Uiso 1 1 calc R . .
C58 C 0.7656(3) 1.2393(4) 0.3430(2) 0.0572(11) Uani 1 1 d . . .
H58A H 0.8065 1.2301 0.3895 0.069 Uiso 1 1 calc R . .
C59 C 0.7527(3) 1.1770(3) 0.2688(3) 0.0549(10) Uani 1 1 d . . .
H59A H 0.7848 1.1244 0.2624 0.066 Uiso 1 1 calc R . .
C60 C 0.0927(4) 1.0087(3) 0.5583(2) 0.0522(9) Uani 1 1 d D . .
H60A H 0.1570 1.0143 0.5991 0.063 Uiso 0.50 1 calc PR A 1
C61 C 0.1145(4) 1.0860(3) 0.5181(2) 0.0509(9) Uani 1 1 d . . .
H61A H 0.1929 1.1442 0.5308 0.061 Uiso 1 1 calc R . .
C62 C -0.0213(4) 0.9226(3) 0.5405(2) 0.0507(9) Uani 1 1 d . . .
H62A H -0.0343 0.8701 0.5689 0.061 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C53 Mn1 P2 90.29(7) .
C53 Mn1 P1 89.96(7) .
P2 Mn1 P1 89.54(2) .
C53 Mn1 P3 84.68(7) .
P2 Mn1 P3 168.92(2) .
P1 Mn1 P3 100.30(2) .
C53 Mn1 P4 85.66(7) .
P2 Mn1 P4 99.15(2) .
P1 Mn1 P4 170.27(2) .
P3 Mn1 P4 70.67(2) .
C53 Mn1 Br1 172.63(7) .
P2 Mn1 Br1 84.010(18) .
P1 Mn1 Br1 85.343(18) .
P3 Mn1 Br1 101.733(18) .
P4 Mn1 Br1 99.823(18) .
C15 N1 C13 114.10(17) .
C15 N1 C14 108.79(18) .
C13 N1 C14 108.01(17) .
C12 P1 C6 99.69(10) .
C12 P1 C13 102.10(10) .
C6 P1 C13 97.11(10) .
C12 P1 Mn1 118.12(7) .
C6 P1 Mn1 119.95(7) .
C13 P1 Mn1 116.19(7) .
C27 P2 C21 100.84(10) .
C27 P2 C15 103.10(10) .
C21 P2 C15 95.40(10) .
C27 P2 Mn1 115.49(7) .
C21 P2 Mn1 121.28(7) .
C15 P2 Mn1 117.25(7) .
C33 P3 C39 100.52(10) .
C33 P3 C40 101.80(10) .
C39 P3 C40 105.92(10) .
C33 P3 Mn1 130.02(7) .
C39 P3 Mn1 120.81(7) .
C40 P3 Mn1 93.14(7) .
C33 P3 P4 109.81(7) .
C39 P3 P4 139.77(7) .
C40 P3 P4 43.21(7) .
Mn1 P3 P4 54.764(18) .
C52 P4 C46 100.73(10) .
C52 P4 C40 106.98(10) .
C46 P4 C40 100.67(10) .
C52 P4 Mn1 120.81(7) .
C46 P4 Mn1 130.08(8) .
C40 P4 Mn1 92.88(7) .
C52 P4 P3 140.66(8) .
C46 P4 P3 108.84(7) .
C40 P4 P3 43.14(7) .
Mn1 P4 P3 54.564(18) .
C6 C1 C2 121.4(2) .
C6 C1 H1A 119.3 .
C2 C1 H1A 119.3 .
C3 C2 C1 119.8(2) .
C3 C2 H2A 120.1 .
C1 C2 H2A 120.1 .
C2 C3 C4 119.7(2) .
C2 C3 H3A 120.1 .
C4 C3 H3A 120.1 .
C5 C4 C3 120.2(2) .
C5 C4 H4A 119.9 .
C3 C4 H4A 119.9 .
C4 C5 C6 120.7(2) .
C4 C5 H5A 119.7 .
C6 C5 H5A 119.7 .
C1 C6 C5 118.1(2) .
C1 C6 P1 118.94(16) .
C5 C6 P1 122.93(16) .
C8 C7 C12 121.0(2) .
C8 C7 H7A 119.5 .
C12 C7 H7A 119.5 .
C7 C8 C9 119.9(2) .
C7 C8 H8A 120.0 .
C9 C8 H8A 120.0 .
C10 C9 C8 119.8(2) .
C10 C9 H9A 120.1 .
C8 C9 H9A 120.1 .
C9 C10 C11 120.3(2) .
C9 C10 H10A 119.8 .
C11 C10 H10A 119.8 .
C10 C11 C12 120.6(2) .
C10 C11 H11A 119.7 .
C12 C11 H11A 119.7 .
C7 C12 C11 118.2(2) .
C7 C12 P1 118.16(17) .
C11 C12 P1 123.64(18) .
N1 C13 P1 115.40(15) .
N1 C13 H13A 108.4 .
P1 C13 H13A 108.4 .
N1 C13 H13B 108.4 .
P1 C13 H13B 108.4 .
H13A C13 H13B 107.5 .
N1 C14 H14A 109.5 .
N1 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
N1 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
N1 C15 P2 117.05(15) .
N1 C15 H15A 108.0 .
P2 C15 H15A 108.0 .
N1 C15 H15B 108.0 .
P2 C15 H15B 108.0 .
H15A C15 H15B 107.3 .
C17 C16 C21 121.4(2) .
C17 C16 H16A 119.3 .
C21 C16 H16A 119.3 .
C18 C17 C16 119.7(2) .
C18 C17 H17A 120.1 .
C16 C17 H17A 120.1 .
C17 C18 C19 119.7(2) .
C17 C18 H18A 120.1 .
C19 C18 H18A 120.1 .
C18 C19 C20 120.4(2) .
C18 C19 H19A 119.8 .
C20 C19 H19A 119.8 .
C19 C20 C21 120.8(2) .
C19 C20 H20A 119.6 .
C21 C20 H20A 119.6 .
C20 C21 C16 117.9(2) .
C20 C21 P2 121.15(17) .
C16 C21 P2 120.87(17) .
C23 C22 C27 120.4(2) .
C23 C22 H22A 119.8 .
C27 C22 H22A 119.8 .
C24 C23 C22 120.5(2) .
C24 C23 H23A 119.7 .
C22 C23 H23A 119.7 .
C25 C24 C23 119.6(2) .
C25 C24 H24A 120.2 .
C23 C24 H24A 120.2 .
C24 C25 C26 120.3(2) .
C24 C25 H25A 119.8 .
C26 C25 H25A 119.8 .
C25 C26 C27 120.8(2) .
C25 C26 H26A 119.6 .
C27 C26 H26A 119.6 .
C22 C27 C26 118.3(2) .
C22 C27 P2 121.76(17) .
C26 C27 P2 119.77(17) .
C29 C28 C33 120.1(2) .
C29 C28 H28A 120.0 .
C33 C28 H28A 120.0 .
C30 C29 C28 120.5(2) .
C30 C29 H29A 119.7 .
C28 C29 H29A 119.7 .
C29 C30 C31 120.0(2) .
C29 C30 H30A 120.0 .
C31 C30 H30A 120.0 .
C30 C31 C32 119.9(2) .
C30 C31 H31A 120.0 .
C32 C31 H31A 120.0 .
C31 C32 C33 120.5(2) .
C31 C32 H32A 119.7 .
C33 C32 H32A 119.7 .
C28 C33 C32 119.0(2) .
C28 C33 P3 121.72(16) .
C32 C33 P3 119.30(17) .
C35 C34 C39 120.5(2) .
C35 C34 H34A 119.7 .
C39 C34 H34A 119.7 .
C36 C35 C34 120.7(2) .
C36 C35 H35A 119.7 .
C34 C35 H35A 119.7 .
C37 C36 C35 119.4(2) .
C37 C36 H36A 120.3 .
C35 C36 H36A 120.3 .
C36 C37 C38 120.3(2) .
C36 C37 H37A 119.9 .
C38 C37 H37A 119.9 .
C37 C38 C39 120.8(2) .
C37 C38 H38A 119.6 .
C39 C38 H38A 119.6 .
C38 C39 C34 118.4(2) .
C38 C39 P3 119.42(17) .
C34 C39 P3 122.02(16) .
P3 C40 P4 93.65(10) .
P3 C40 H40A 113.0 .
P4 C40 H40A 113.0 .
P3 C40 H40B 113.0 .
P4 C40 H40B 113.0 .
H40A C40 H40B 110.4 .
C46 C41 C42 120.5(2) .
C46 C41 H41A 119.8 .
C42 C41 H41A 119.8 .
C43 C42 C41 120.3(2) .
C43 C42 H42A 119.9 .
C41 C42 H42A 119.9 .
C42 C43 C44 119.9(2) .
C42 C43 H43A 120.0 .
C44 C43 H43A 120.0 .
C43 C44 C45 120.0(2) .
C43 C44 H44A 120.0 .
C45 C44 H44A 120.0 .
C44 C45 C46 120.7(2) .
C44 C45 H45A 119.7 .
C46 C45 H45A 119.7 .
C41 C46 C45 118.6(2) .
C41 C46 P4 122.26(17) .
C45 C46 P4 119.02(17) .
C48 C47 C52 120.7(2) .
C48 C47 H47A 119.6 .
C52 C47 H47A 119.6 .
C49 C48 C47 120.0(2) .
C49 C48 H48A 120.0 .
C47 C48 H48A 120.0 .
C50 C49 C48 120.1(2) .
C50 C49 H49A 120.0 .
C48 C49 H49A 120.0 .
C49 C50 C51 120.1(2) .
C49 C50 H50A 120.0 .
C51 C50 H50A 120.0 .
C50 C51 C52 120.7(2) .
C50 C51 H51A 119.7 .
C52 C51 H51A 119.7 .
C51 C52 C47 118.4(2) .
C51 C52 P4 119.09(17) .
C47 C52 P4 122.20(17) .
O1 C53 Mn1 179.6(2) .
F1 C54 C59 118.7(4) .
F1 C54 C55 119.1(4) .
C59 C54 C55 122.2(3) .
C56 C55 C54 116.0(3) .
C56 C55 H55A 122.0 .
C54 C55 H55A 122.0 .
C57 C56 C55 120.9(3) .
C57 C56 H56A 119.5 .
C55 C56 H56A 119.5 .
C58 C57 C56 121.4(4) .
C58 C57 H57A 119.3 .
C56 C57 H57A 119.3 .
C57 C58 C59 120.7(4) .
C57 C58 H58A 119.6 .
C59 C58 H58A 119.6 .
C58 C59 C54 118.7(3) .
C58 C59 H59A 120.6 .
C54 C59 H59A 120.6 .
F2 C60 C61 120.5(4) .
F2 C60 C62 117.9(4) .
C61 C60 C62 121.6(4) .
F2 C60 H60A 1.3 .
C61 C60 H60A 119.2 .
C62 C60 H60A 119.2 .
C62 C61 C60 118.8(4) 2_576
C62 C61 H61A 120.6 2_576
C60 C61 H61A 120.6 .
C61 C62 C60 119.7(3) 2_576
C61 C62 H62A 120.2 2_576
C60 C62 H62A 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C53 1.776(3) .
Mn1 P2 2.2816(6) .
Mn1 P1 2.2892(6) .
Mn1 P3 2.3264(6) .
Mn1 P4 2.3321(6) .
Mn1 Br1 2.5770(4) .
F1 C54 1.346(4) .
F2 C60 1.281(5) .
N1 C15 1.467(3) .
N1 C13 1.471(3) .
N1 C14 1.471(3) .
O1 C53 1.084(3) .
P1 C12 1.828(2) .
P1 C6 1.854(2) .
P1 C13 1.853(2) .
P2 C27 1.832(2) .
P2 C21 1.848(2) .
P2 C15 1.862(2) .
P3 C33 1.840(2) .
P3 C39 1.839(2) .
P3 C40 1.846(2) .
P3 P4 2.6943(8) .
P4 C52 1.825(2) .
P4 C46 1.842(2) .
P4 C40 1.849(2) .
C1 C6 1.389(3) .
C1 C2 1.390(3) .
C1 H1A 0.9500 .
C2 C3 1.386(3) .
C2 H2A 0.9500 .
C3 C4 1.386(3) .
C3 H3A 0.9500 .
C4 C5 1.390(3) .
C4 H4A 0.9500 .
C5 C6 1.400(3) .
C5 H5A 0.9500 .
C7 C8 1.383(3) .
C7 C12 1.399(3) .
C7 H7A 0.9500 .
C8 C9 1.390(4) .
C8 H8A 0.9500 .
C9 C10 1.380(4) .
C9 H9A 0.9500 .
C10 C11 1.388(3) .
C10 H10A 0.9500 .
C11 C12 1.399(3) .
C11 H11A 0.9500 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.387(3) .
C16 C21 1.396(3) .
C16 H16A 0.9500 .
C17 C18 1.385(4) .
C17 H17A 0.9500 .
C18 C19 1.383(4) .
C18 H18A 0.9500 .
C19 C20 1.388(3) .
C19 H19A 0.9500 .
C20 C21 1.393(3) .
C20 H20A 0.9500 .
C22 C23 1.392(3) .
C22 C27 1.394(3) .
C22 H22A 0.9500 .
C23 C24 1.383(4) .
C23 H23A 0.9500 .
C24 C25 1.380(4) .
C24 H24A 0.9500 .
C25 C26 1.384(3) .
C25 H25A 0.9500 .
C26 C27 1.402(3) .
C26 H26A 0.9500 .
C28 C29 1.392(3) .
C28 C33 1.393(3) .
C28 H28A 0.9500 .
C29 C30 1.379(3) .
C29 H29A 0.9500 .
C30 C31 1.385(4) .
C30 H30A 0.9500 .
C31 C32 1.391(3) .
C31 H31A 0.9500 .
C32 C33 1.397(3) .
C32 H32A 0.9500 .
C34 C35 1.390(3) .
C34 C39 1.398(3) .
C34 H34A 0.9500 .
C35 C36 1.382(4) .
C35 H35A 0.9500 .
C36 C37 1.390(4) .
C36 H36A 0.9500 .
C37 C38 1.388(3) .
C37 H37A 0.9500 .
C38 C39 1.398(3) .
C38 H38A 0.9500 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C46 1.393(3) .
C41 C42 1.394(3) .
C41 H41A 0.9500 .
C42 C43 1.383(4) .
C42 H42A 0.9500 .
C43 C44 1.388(4) .
C43 H43A 0.9500 .
C44 C45 1.387(3) .
C44 H44A 0.9500 .
C45 C46 1.402(3) .
C45 H45A 0.9500 .
C47 C48 1.387(3) .
C47 C52 1.399(3) .
C47 H47A 0.9500 .
C48 C49 1.383(4) .
C48 H48A 0.9500 .
C49 C50 1.384(4) .
C49 H49A 0.9500 .
C50 C51 1.387(3) .
C50 H50A 0.9500 .
C51 C52 1.395(3) .
C51 H51A 0.9500 .
C54 C59 1.355(5) .
C54 C55 1.384(5) .
C55 C56 1.374(5) .
C55 H55A 0.9500 .
C56 C57 1.345(5) .
C56 H56A 0.9500 .
C57 C58 1.323(6) .
C57 H57A 0.9500 .
C58 C59 1.345(5) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.377(5) .
C60 C62 1.390(5) .
C60 H60A 0.9500 .
C61 C62 1.368(5) 2_576
C61 H61A 0.9500 .
C62 C61 1.368(5) 2_576
C62 H62A 0.9500 .
