#------------------------------------------------------------------------------
#$Date: 2023-08-08 00:55:30 +0300 (Tue, 08 Aug 2023) $
#$Revision: 285571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/20/7132001.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_7132001
loop_
_publ_author_name
'Goodall, Joe C.'
'Sajjad, Muhammad Arif'
'Thompson, Emily A.'
'Page, Samuel J.'
'Kerrigan, Adam M.'
'Jenkins, Huw T.'
'Lynam, Jason Martin'
'Macgregor, Stuart Alan'
'Weller, Andrew S.'
_publ_section_title
;
 In Crystallo Lattice Adaptivity Triggered by Solid-Gas Reactions of
 Cationic Group 7 Pincer Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03201A
_journal_year                    2023
_chemical_formula_sum            'C52 H43 B F24 Mn N O5 P2'
_chemical_formula_weight         1345.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.823(5)
_cell_angle_beta                 106.400(5)
_cell_angle_gamma                97.542(5)
_cell_formula_units_Z            2
_cell_length_a                   13.0245(6)
_cell_length_b                   14.1722(9)
_cell_length_c                   17.0849(12)
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      0.824
_cell_measurement_theta_min      0.046
_cell_volume                     2835.6(3)
_computing_cell_refinement       'DIALS (Winter et al., 2018)'
_computing_data_collection       EPU-D
_computing_data_reduction        'DIALS (Winter et al., 2018)'
_computing_molecular_graphics    'ShelXle (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      80(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 35.7
_diffrn_detector_type            'Thermo Scientific Ceta-D'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'electron microscope'
_diffrn_measurement_device_type  'Thermo Scientific Glacios'
_diffrn_measurement_method       'profile fitting from continuous rotation'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1748
_diffrn_reflns_av_unetI/netI     0.1347
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43604
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         0.866
_diffrn_reflns_theta_min         0.046
_diffrn_source                   'electron microscope'
_diffrn_source_type              'Thermo Scientific Glacios'
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'electron diffraction, unknown absorption'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       'nano crystals'
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.0010
_exptl_crystal_size_mid          0.0005
_exptl_crystal_size_min          0.0001
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       1920(23)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1993
_refine_ls_R_factor_gt           0.1514
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1956P)²+1.4174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3830
_refine_ls_wR_factor_ref         0.4084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5780
_reflns_number_total             9903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03201a2.cif
_cod_data_source_block           JG064_a
_cod_database_code               7132001
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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
C3 C 0.7833(7) 1.0041(7) 0.2178(5) 0.035(2) Uani 1 1 d . . . . .
F4 F 0.0430(7) 0.5862(7) -0.0452(5) 0.055(2) Uani 1 1 d . . . . .
O4 O 0.6193(7) 0.8569(6) 0.2993(5) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.6056(8) 1.0543(7) 0.3283(6) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.534294 1.053975 0.352668 0.063 Uiso 1 1 calc R U . . .
F5 F 0.0974(8) 0.7450(7) 0.0303(6) 0.068(3) Uani 1 1 d . . . . .
O5 O 0.7909(6) 0.7419(6) 0.1000(5) 0.0422(18) Uani 1 1 d . . . . .
C5 C 0.7056(9) 1.0690(8) 0.4045(7) 0.063(3) Uani 1 1 d . . . . .
H5A H 0.777971 1.076195 0.385683 0.094 Uiso 1 1 calc R U . . .
H5B H 0.698543 1.004943 0.426906 0.094 Uiso 1 1 calc R U . . .
H5C H 0.712093 1.136442 0.455696 0.094 Uiso 1 1 calc R U . . .
F6 F -0.0269(7) 0.6499(9) 0.0508(6) 0.069(3) Uani 1 1 d . . . . .
C6 C 0.6113(9) 1.1414(8) 0.2931(7) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.677265 1.143454 0.266553 0.090 Uiso 1 1 calc R U . . .
H6B H 0.626207 1.211142 0.344596 0.090 Uiso 1 1 calc R U . . .
H6C H 0.534436 1.131716 0.243200 0.090 Uiso 1 1 calc R U . . .
F7 F 0.6685(10) 0.7816(13) 0.5213(16) 0.063(6) Uani 0.50(4) 1 d D U P A 1
F7A F 0.5255(14) 0.8889(12) 0.4999(14) 0.059(5) Uani 0.50(4) 1 d D U P A 2
C7 C 0.4242(7) 0.8853(8) 0.2081(6) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.405147 0.807872 0.160508 0.058 Uiso 1 1 calc R U . . .
F8 F 0.6044(15) 0.8760(12) 0.6043(8) 0.033(4) Uani 0.50(4) 1 d D U P A 1
F8A F 0.6397(19) 0.8023(16) 0.4790(17) 0.087(7) Uani 0.50(4) 1 d D U P A 2
C8 C 0.3837(9) 0.8745(9) 0.2813(8) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.301397 0.827914 0.254731 0.100 Uiso 1 1 calc R U . . .
H8B H 0.383383 0.947942 0.321394 0.100 Uiso 1 1 calc R U . . .
H8C H 0.437540 0.839962 0.319684 0.100 Uiso 1 1 calc R U . . .
F9 F 0.559(2) 0.8654(16) 0.4712(13) 0.084(8) Uani 0.50(4) 1 d D U P A 1
F9A F 0.6299(16) 0.8599(14) 0.6055(9) 0.041(5) Uani 0.50(4) 1 d D U P A 2
C9 C 0.3643(8) 0.9483(9) 0.1607(8) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.403587 0.962596 0.115852 0.091 Uiso 1 1 calc R U . . .
H9B H 0.366711 1.018916 0.206462 0.091 Uiso 1 1 calc R U . . .
H9C H 0.279954 0.908368 0.125714 0.091 Uiso 1 1 calc R U . . .
F10 F 0.3749(10) 0.4377(8) 0.5785(6) 0.078(3) Uani 1 1 d . . . . .
C10 C 0.8777(7) 0.8944(6) 0.0520(5) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.894903 0.844517 -0.003871 0.044 Uiso 1 1 calc R U . . .
F11 F 0.3659(12) 0.5710(10) 0.6656(8) 0.095(4) Uani 1 1 d . . . . .
Mn1 Mn 0.6601(2) 0.9053(2) 0.14370(18) 0.0321(7) Uani 1 1 d . . . . .
P1 P 0.5755(4) 0.9337(3) 0.2438(3) 0.0389(11) Uani 1 1 d . . . . .
F1 F 0.4056(6) 0.4986(6) 0.0470(5) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.9772(7) 0.9135(8) 0.1330(6) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.984195 0.843422 0.145290 0.073 Uiso 1 1 calc R U . . .
H11B H 0.966314 0.965998 0.187590 0.073 Uiso 1 1 calc R U . . .
H11C H 1.050920 0.944617 0.123108 0.073 Uiso 1 1 calc R U . . .
F12 F 0.5183(8) 0.5437(9) 0.6603(7) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.8615(8) 0.9933(7) 0.0325(6) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.936485 1.030700 0.028124 0.070 Uiso 1 1 calc R U . . .
H12B H 0.841015 1.042192 0.083727 0.070 Uiso 1 1 calc R U . . .
H12C H 0.795712 0.975919 -0.027923 0.070 Uiso 1 1 calc R U . . .
F13 F -0.0359(9) 0.9362(8) 0.3472(7) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.6709(7) 0.7449(7) -0.0511(5) 0.039(2) Uani 1 1 d . . . . .
H13 H 0.604845 0.691629 -0.044443 0.047 Uiso 1 1 calc R U . . .
F14 F 0.1234(9) 0.9467(7) 0.3374(6) 0.066(3) Uani 1 1 d . . . . .
C14 C 0.7377(8) 0.6795(7) -0.0951(6) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.683870 0.627633 -0.156721 0.074 Uiso 1 1 calc R U . . .
H14B H 0.774377 0.637722 -0.054632 0.074 Uiso 1 1 calc R U . . .
H14C H 0.801503 0.727299 -0.104646 0.074 Uiso 1 1 calc R U . . .
F15 F 0.1052(9) 1.0084(7) 0.4603(7) 0.072(3) Uani 1 1 d . . . . .
C15 C 0.6117(7) 0.8009(6) -0.1106(5) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.553189 0.746662 -0.169008 0.060 Uiso 1 1 calc R U . . .
H15B H 0.671488 0.845506 -0.126616 0.060 Uiso 1 1 calc R U . . .
H15C H 0.569174 0.849606 -0.077441 0.060 Uiso 1 1 calc R U . . .
F16 F 0.0258(13) 0.664(3) 0.5879(13) 0.110(10) Uani 0.73(4) 1 d D U P B 1
F16A F -0.141(2) 0.695(5) 0.505(3) 0.083(18) Uani 0.27(4) 1 d D . P B 2
C16 C 0.6808(7) 0.7954(7) 0.2718(5) 0.040(2) Uani 1 1 d . . . . .
F17 F -0.1140(19) 0.5982(15) 0.4827(12) 0.097(8) Uani 0.73(4) 1 d D U P B 1
F17A F 0.005(4) 0.734(4) 0.6041(11) 0.11(2) Uani 0.27(4) 1 d D U P B 2
C17 C 0.7126(8) 0.7255(8) 0.3122(6) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.690371 0.722865 0.369205 0.062 Uiso 1 1 calc R U . . .
F18 F -0.090(2) 0.7450(14) 0.5563(18) 0.115(10) Uani 0.73(4) 1 d D U P B 1
F18A F -0.049(5) 0.5900(19) 0.520(4) 0.098(18) Uani 0.27(4) 1 d D U P B 2
C18 C 0.7718(8) 0.6598(8) 0.2806(7) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.797503 0.604870 0.312505 0.063 Uiso 1 1 calc R U . . .
F19 F 0.1309(6) 0.1397(6) 0.1634(5) 0.0462(18) Uani 1 1 d . . . . .
C19 C 0.7990(8) 0.6635(7) 0.2078(6) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.847531 0.612633 0.182550 0.053 Uiso 1 1 calc R U . . .
F20 F 0.1344(7) 0.1447(6) 0.2898(5) 0.053(2) Uani 1 1 d . . . . .
C20 C 0.7638(7) 0.7322(7) 0.1678(6) 0.039(2) Uani 1 1 d . . . . .
F21 F 0.2725(7) 0.2288(6) 0.2705(5) 0.052(2) Uani 1 1 d . . . . .
N1 N 0.7073(6) 0.8004(6) 0.2024(5) 0.0366(18) Uani 1 1 d . . . . .
C1 C 0.5307(7) 0.8144(7) 0.0641(6) 0.037(2) Uani 1 1 d . . . . .
P2 P 0.7504(3) 0.8289(3) 0.0578(3) 0.0333(10) Uani 1 1 d . . . . .
F2 F 0.4854(6) 0.5190(6) 0.1798(5) 0.0455(18) Uani 1 1 d . . . . .
O2 O 0.6023(6) 1.0617(6) 0.0647(5) 0.0427(18) Uani 1 1 d . . . . .
B1 B 0.1915(8) 0.5877(7) 0.3280(6) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.4496(7) 0.7669(7) 0.0154(6) 0.051(2) Uani 1 1 d . . . . .
C21 C 0.2171(6) 0.6053(6) 0.2421(5) 0.0260(17) Uani 1 1 d . . . . .
F22 F -0.2284(15) 0.2361(11) 0.148(2) 0.094(9) Uani 0.42(3) 1 d D U P C 1
F22A F -0.2181(13) 0.4063(12) 0.1619(15) 0.071(6) Uani 0.58(3) 1 d D U P C 2
C22 C 0.3153(7) 0.5880(7) 0.2257(5) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.381699 0.575641 0.275644 0.041 Uiso 1 1 calc R U . . .
F23 F -0.2166(16) 0.380(2) 0.1281(16) 0.062(6) Uani 0.42(3) 1 d D U P C 1
F23A F -0.2311(12) 0.296(2) 0.2258(14) 0.086(6) Uani 0.58(3) 1 d D U P C 2
C23 C 0.3288(7) 0.5864(7) 0.1460(5) 0.039(2) Uani 1 1 d . . . . .
F24 F -0.2181(14) 0.368(3) 0.2487(12) 0.075(7) Uani 0.42(3) 1 d D U P C 1
F24A F -0.2137(12) 0.2558(14) 0.1023(11) 0.077(6) Uani 0.58(3) 1 d D U P C 2
C24 C 0.2481(7) 0.6088(6) 0.0845(5) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.260549 0.613640 0.024524 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1503(7) 0.6250(7) 0.1009(5) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.1384(7) 0.6274(7) 0.1802(5) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.064883 0.647273 0.193726 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4306(7) 0.5634(7) 0.1266(6) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.0653(8) 0.6508(8) 0.0341(6) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.3055(6) 0.6107(6) 0.4115(5) 0.0324(19) Uani 1 1 d . . . . .
C30 C 0.3925(7) 0.6959(6) 0.4316(5) 0.036(2) Uani 1 1 d . . . . .
H30 H 0.386097 0.739678 0.386895 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4842(7) 0.7250(7) 0.5049(5) 0.041(2) Uani 1 1 d D . . . .
C32 C 0.4952(7) 0.6691(7) 0.5629(6) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.568903 0.689803 0.620425 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4106(7) 0.5874(7) 0.5452(5) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.3171(6) 0.5587(7) 0.4715(5) 0.034(2) Uani 1 1 d . . . . .
H34 H 0.251571 0.494180 0.460398 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5740(7) 0.8144(8) 0.5241(5) 0.056(2) Uani 1 1 d D . . . .
C36 C 0.4165(8) 0.5344(7) 0.6115(6) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.1217(6) 0.6665(6) 0.3687(5) 0.0321(19) Uani 1 1 d . . . . .
C38 C 0.1208(7) 0.7621(6) 0.3579(5) 0.035(2) Uani 1 1 d . . . . .
H38 H 0.164004 0.784079 0.316647 0.042 Uiso 1 1 calc R U . . .
C39 C 0.0665(7) 0.8302(6) 0.3982(6) 0.041(2) Uani 1 1 d . . . . .
C40 C 0.0123(8) 0.8042(7) 0.4539(6) 0.045(2) Uani 1 1 d . . . . .
H40 H -0.031272 0.855525 0.485483 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0166(7) 0.7125(6) 0.4667(5) 0.039(2) Uani 1 1 d D . . . .
C42 C 0.0700(7) 0.6461(7) 0.4241(6) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.070366 0.573550 0.435890 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0633(8) 0.9291(7) 0.3854(6) 0.043(2) Uani 1 1 d . . . . .
C44 C -0.0412(7) 0.6819(7) 0.5243(6) 0.053(2) Uani 1 1 d D . . . .
C45 C 0.1197(6) 0.4717(6) 0.2932(5) 0.0291(18) Uani 1 1 d . . . . .
C46 C 0.1711(7) 0.3901(6) 0.2877(5) 0.0337(19) Uani 1 1 d . . . . .
H46 H 0.261156 0.404283 0.313817 0.040 Uiso 1 1 calc R U . . .
C47 C 0.1087(7) 0.2908(6) 0.2494(6) 0.039(2) Uani 1 1 d . . . . .
C48 C -0.0054(7) 0.2700(7) 0.2160(6) 0.042(2) Uani 1 1 d . . . . .
H48 H -0.054370 0.192102 0.188901 0.050 Uiso 1 1 calc R U . . .
C49 C -0.0561(7) 0.3519(7) 0.2181(5) 0.041(2) Uani 1 1 d D . . . .
C50 C 0.0078(6) 0.4506(6) 0.2567(5) 0.037(2) Uani 1 1 d . . . . .
H50 H -0.033691 0.513560 0.257839 0.045 Uiso 1 1 calc R U . . .
C51 C 0.1643(7) 0.2014(7) 0.2433(6) 0.041(2) Uani 1 1 d . . . . .
C52 C -0.1783(7) 0.3322(6) 0.1824(5) 0.050(2) Uani 1 1 d D . . . .
C2 C 0.6222(7) 0.9993(7) 0.0951(5) 0.036(2) Uani 1 1 d . . . . .
F3 F 0.4995(6) 0.6454(6) 0.1317(6) 0.0503(19) Uani 1 1 d . . . . .
O3 O 0.8581(7) 1.0714(6) 0.2600(5) 0.0457(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
B B 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
F F 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
P P 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
Mn Mn 0.0000 0.0000 'International Tables Vol C Tables 4.3.1.1 and 4.3.2.2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C3 Mn1 174.1(8) . . ?
C16 O4 P1 118.8(6) . . ?
C5 C4 C6 112.0(9) . . ?
C5 C4 P1 113.2(7) . . ?
C6 C4 P1 111.7(7) . . ?
C5 C4 H4 106.5 . . ?
C6 C4 H4 106.5 . . ?
P1 C4 H4 106.5 . . ?
C20 O5 P2 119.2(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 112.4(8) . . ?
C9 C7 P1 110.6(7) . . ?
C8 C7 P1 113.0(7) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
P1 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 111.8(7) . . ?
C11 C10 P2 112.8(6) . . ?
C12 C10 P2 110.0(6) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
P2 C10 H10 107.3 . . ?
C2 Mn1 C3 85.9(4) . . ?
C2 Mn1 C1 88.7(4) . . ?
C3 Mn1 C1 174.6(4) . . ?
C2 Mn1 N1 178.4(4) . . ?
C3 Mn1 N1 92.5(3) . . ?
C1 Mn1 N1 92.9(4) . . ?
C2 Mn1 P1 99.5(3) . . ?
C3 Mn1 P1 91.3(3) . . ?
C1 Mn1 P1 89.2(3) . . ?
N1 Mn1 P1 80.3(2) . . ?
C2 Mn1 P2 100.1(3) . . ?
C3 Mn1 P2 94.0(3) . . ?
C1 Mn1 P2 87.3(3) . . ?
N1 Mn1 P2 80.2(3) . . ?
P1 Mn1 P2 160.0(2) . . ?
O4 P1 C4 103.0(5) . . ?
O4 P1 C7 100.3(5) . . ?
C4 P1 C7 105.8(5) . . ?
O4 P1 Mn1 102.0(3) . . ?
C4 P1 Mn1 123.2(4) . . ?
C7 P1 Mn1 118.5(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.4(7) . . ?
C14 C13 P2 113.8(6) . . ?
C15 C13 P2 112.8(6) . . ?
C14 C13 H13 106.4 . . ?
C15 C13 H13 106.4 . . ?
P2 C13 H13 106.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 N1 118.0(7) . . ?
O4 C16 C17 120.8(8) . . ?
N1 C16 C17 121.1(8) . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.5(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O5 C20 C19 121.8(7) . . ?
O5 C20 N1 117.5(7) . . ?
C19 C20 N1 120.5(8) . . ?
C16 N1 C20 119.7(7) . . ?
C16 N1 Mn1 120.6(6) . . ?
C20 N1 Mn1 119.7(6) . . ?
O1 C1 Mn1 174.0(8) . . ?
O5 P2 C13 97.7(4) . . ?
O5 P2 C10 102.8(4) . . ?
C13 P2 C10 106.9(4) . . ?
O5 P2 Mn1 103.2(3) . . ?
C13 P2 Mn1 118.9(3) . . ?
C10 P2 Mn1 122.7(4) . . ?
C45 B1 C37 110.1(7) . . ?
C45 B1 C29 113.7(7) . . ?
C37 B1 C29 102.4(6) . . ?
C45 B1 C21 104.7(6) . . ?
C37 B1 C21 113.5(7) . . ?
C29 B1 C21 112.6(6) . . ?
C26 C21 C22 117.9(7) . . ?
C26 C21 B1 120.8(6) . . ?
C22 C21 B1 121.0(6) . . ?
C23 C22 C21 120.9(7) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 C27 118.8(7) . . ?
C22 C23 C27 121.2(7) . . ?
C23 C24 C25 118.7(7) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 C28 121.4(7) . . ?
C24 C25 C28 117.7(7) . . ?
C21 C26 C25 121.5(7) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
F3 C27 F1 106.8(8) . . ?
F3 C27 F2 108.4(8) . . ?
F1 C27 F2 105.5(8) . . ?
F3 C27 C23 112.8(7) . . ?
F1 C27 C23 111.6(8) . . ?
F2 C27 C23 111.4(7) . . ?
F6 C28 F4 108.0(10) . . ?
F6 C28 F5 105.7(9) . . ?
F4 C28 F5 106.6(9) . . ?
F6 C28 C25 111.5(8) . . ?
F4 C28 C25 111.7(8) . . ?
F5 C28 C25 113.0(9) . . ?
C34 C29 C30 116.3(7) . . ?
C34 C29 B1 123.5(7) . . ?
C30 C29 B1 119.7(7) . . ?
C31 C30 C29 122.4(8) . . ?
C31 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C30 C31 C32 119.9(8) . . ?
C30 C31 C35 121.2(7) . . ?
C32 C31 C35 118.8(7) . . ?
C33 C32 C31 118.3(8) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 C36 118.4(8) . . ?
C34 C33 C36 119.6(8) . . ?
C33 C34 C29 121.2(8) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
F8A C35 F9A 110.5(11) . . ?
F9 C35 F8 109.8(11) . . ?
F9 C35 F7 104.7(11) . . ?
F8 C35 F7 102.2(9) . . ?
F8A C35 F7A 101.8(11) . . ?
F9A C35 F7A 102.5(10) . . ?
F9 C35 C31 117.0(10) . . ?
F8A C35 C31 116.6(10) . . ?
F9A C35 C31 115.4(11) . . ?
F8 C35 C31 113.1(10) . . ?
F7 C35 C31 108.7(9) . . ?
F7A C35 C31 108.1(9) . . ?
F10 C36 F11 106.8(10) . . ?
F10 C36 F12 105.2(9) . . ?
F11 C36 F12 105.2(10) . . ?
F10 C36 C33 114.0(8) . . ?
F11 C36 C33 112.4(8) . . ?
F12 C36 C33 112.6(8) . . ?
C42 C37 C38 115.3(7) . . ?
C42 C37 B1 120.3(7) . . ?
C38 C37 B1 123.9(7) . . ?
C39 C38 C37 122.6(8) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 C43 122.6(8) . . ?
C40 C39 C43 117.8(7) . . ?
C41 C40 C39 117.8(7) . . ?
C41 C40 H40 121.1 . . ?
C39 C40 H40 121.1 . . ?
C40 C41 C42 120.8(8) . . ?
C40 C41 C44 119.2(7) . . ?
C42 C41 C44 120.0(7) . . ?
C37 C42 C41 123.9(8) . . ?
C37 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
F13 C43 F14 107.1(9) . . ?
F13 C43 F15 106.7(9) . . ?
F14 C43 F15 105.0(10) . . ?
F13 C43 C39 112.6(9) . . ?
F14 C43 C39 111.5(8) . . ?
F15 C43 C39 113.5(8) . . ?
F18A C44 F17A 106.6(13) . . ?
F18A C44 F16A 105.6(13) . . ?
F17A C44 F16A 105.3(13) . . ?
F18 C44 F16 106.9(10) . . ?
F18 C44 F17 106.7(11) . . ?
F16 C44 F17 104.9(11) . . ?
F18 C44 C41 114.7(9) . . ?
F18A C44 C41 114.3(12) . . ?
F17A C44 C41 112.9(13) . . ?
F16A C44 C41 111.4(12) . . ?
F16 C44 C41 111.9(9) . . ?
F17 C44 C41 111.1(8) . . ?
C50 C45 C46 117.6(8) . . ?
C50 C45 B1 120.5(7) . . ?
C46 C45 B1 121.2(7) . . ?
C47 C46 C45 120.7(7) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 121.3(8) . . ?
C48 C47 C51 117.8(8) . . ?
C46 C47 C51 120.9(8) . . ?
C47 C48 C49 117.8(9) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 C52 120.7(7) . . ?
C48 C49 C52 119.2(8) . . ?
C45 C50 C49 122.5(8) . . ?
C45 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
F19 C51 F21 108.4(8) . . ?
F19 C51 F20 105.0(9) . . ?
F21 C51 F20 108.5(8) . . ?
F19 C51 C47 110.7(8) . . ?
F21 C51 C47 113.2(8) . . ?
F20 C51 C47 110.7(7) . . ?
F23A C52 F22A 110.7(10) . . ?
F23 C52 F22 109.1(11) . . ?
F23 C52 F24 103.7(11) . . ?
F22 C52 F24 104.2(11) . . ?
F23A C52 F24A 103.0(10) . . ?
F22A C52 F24A 102.1(10) . . ?
F23A C52 C49 115.6(9) . . ?
F22A C52 C49 115.6(10) . . ?
F23 C52 C49 115.1(11) . . ?
F22 C52 C49 114.6(10) . . ?
F24 C52 C49 109.1(9) . . ?
F24A C52 C49 108.1(8) . . ?
O2 C2 Mn1 177.2(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3 O3 1.168(11) . ?
C3 Mn1 1.852(9) . ?
F4 C28 1.338(12) . ?
O4 C16 1.340(11) . ?
O4 P1 1.683(8) . ?
C4 C5 1.502(14) . ?
C4 C6 1.515(14) . ?
C4 P1 1.821(11) . ?
C4 H4 1.1200 . ?
F5 C28 1.370(14) . ?
O5 C20 1.338(11) . ?
O5 P2 1.661(8) . ?
C5 H5A 1.0801 . ?
C5 H5B 1.0801 . ?
C5 H5C 1.0801 . ?
F6 C28 1.309(12) . ?
C6 H6A 1.0801 . ?
C6 H6B 1.0801 . ?
C6 H6C 1.0801 . ?
F7 C35 1.379(12) . ?
F7A C35 1.397(12) . ?
C7 C9 1.512(13) . ?
C7 C8 1.523(13) . ?
C7 P1 1.862(10) . ?
C7 H7 1.1200 . ?
F8 C35 1.323(12) . ?
F8A C35 1.301(12) . ?
C8 H8A 1.0801 . ?
C8 H8B 1.0801 . ?
C8 H8C 1.0801 . ?
F9 C35 1.291(12) . ?
F9A C35 1.303(12) . ?
C9 H9A 1.0801 . ?
C9 H9B 1.0801 . ?
C9 H9C 1.0801 . ?
F10 C36 1.305(14) . ?
C10 C11 1.536(12) . ?
C10 C12 1.554(12) . ?
C10 P2 1.833(9) . ?
C10 H10 1.1200 . ?
F11 C36 1.315(13) . ?
Mn1 C2 1.804(8) . ?
Mn1 C1 1.879(10) . ?
Mn1 N1 2.073(8) . ?
Mn1 P1 2.260(5) . ?
Mn1 P2 2.270(5) . ?
F1 C27 1.338(12) . ?
C11 H11A 1.0801 . ?
C11 H11B 1.0801 . ?
C11 H11C 1.0801 . ?
F12 C36 1.319(12) . ?
C12 H12A 1.0801 . ?
C12 H12B 1.0801 . ?
C12 H12C 1.0801 . ?
F13 C43 1.304(13) . ?
C13 C14 1.543(11) . ?
C13 C15 1.556(11) . ?
C13 P2 1.824(10) . ?
C13 H13 1.1200 . ?
F14 C43 1.329(13) . ?
C14 H14A 1.0801 . ?
C14 H14B 1.0801 . ?
C14 H14C 1.0801 . ?
F15 C43 1.363(13) . ?
C15 H15A 1.0801 . ?
C15 H15B 1.0801 . ?
C15 H15C 1.0801 . ?
F16 C44 1.293(12) . ?
F16A C44 1.293(14) . ?
C16 N1 1.341(11) . ?
C16 C17 1.395(12) . ?
F17 C44 1.293(13) . ?
F17A C44 1.281(15) . ?
C17 C18 1.380(13) . ?
C17 H17 1.1000 . ?
F18 C44 1.257(12) . ?
F18A C44 1.272(14) . ?
C18 C19 1.398(12) . ?
C18 H18 1.1000 . ?
F19 C51 1.317(11) . ?
C19 C20 1.390(11) . ?
C19 H19 1.1000 . ?
F20 C51 1.367(12) . ?
C20 N1 1.395(11) . ?
F21 C51 1.319(12) . ?
C1 O1 1.129(11) . ?
F2 C27 1.342(11) . ?
O2 C2 1.164(10) . ?
B1 C45 1.637(12) . ?
B1 C37 1.660(11) . ?
B1 C29 1.664(12) . ?
B1 C21 1.668(12) . ?
C21 C26 1.386(10) . ?
C21 C22 1.423(10) . ?
F22 C52 1.320(13) . ?
F22A C52 1.316(12) . ?
C22 C23 1.417(11) . ?
C22 H22 1.1000 . ?
F23 C52 1.317(13) . ?
F23A C52 1.301(12) . ?
C23 C24 1.398(11) . ?
C23 C27 1.508(11) . ?
F24 C52 1.377(13) . ?
F24A C52 1.401(12) . ?
C24 C25 1.413(11) . ?
C24 H24 1.1000 . ?
C25 C26 1.399(11) . ?
C25 C28 1.511(11) . ?
C26 H26 1.1000 . ?
C27 F3 1.338(12) . ?
C29 C34 1.404(11) . ?
C29 C30 1.434(11) . ?
C30 C31 1.381(11) . ?
C30 H30 1.1000 . ?
C31 C32 1.417(12) . ?
C31 C35 1.500(13) . ?
C32 C33 1.390(13) . ?
C32 H32 1.1000 . ?
C33 C34 1.399(11) . ?
C33 C36 1.512(12) . ?
C34 H34 1.1000 . ?
C37 C42 1.376(11) . ?
C37 C38 1.417(11) . ?
C38 C39 1.414(11) . ?
C38 H38 1.1000 . ?
C39 C40 1.428(12) . ?
C39 C43 1.481(12) . ?
C40 C41 1.382(12) . ?
C40 H40 1.1000 . ?
C41 C42 1.409(11) . ?
C41 C44 1.512(13) . ?
C42 H42 1.1000 . ?
C45 C50 1.369(10) . ?
C45 C46 1.404(11) . ?
C46 C47 1.403(12) . ?
C46 H46 1.1000 . ?
C47 C48 1.391(12) . ?
C47 C51 1.534(11) . ?
C48 C49 1.404(12) . ?
C48 H48 1.1000 . ?
C49 C50 1.403(12) . ?
C49 C52 1.492(12) . ?
C50 H50 1.1000 . ?
