#------------------------------------------------------------------------------
#$Date: 2026-04-04 21:26:14 +0200 (Sat 04 de Apr de 2026) $
#$Revision: 305268 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720818.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_7720818
loop_
_publ_author_name
'Kramer, Wesley W.'
'Sheridan, Thomas R.'
'Pérez-Vázquez, Jorge'
'Boivin, Christophe A.'
'Browne, Amanda M.'
'Logan, Catherine G.'
'Sanders, Brian C.'
_publ_section_title
;
 Pendant-cation assisted spontaneous axial halide substitution in group 7
 M(L)(CO)₃X complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5197
_journal_page_last               5209
_journal_paper_doi               10.1039/d5dt02433a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C21H28BrMnN4O32+ 2(F6P-) 0.3(H2O)'
_chemical_formula_sum            'C21 H28.67 Br F12 Mn N4 O3.33 P2'
_chemical_formula_weight         815.26
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.982(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0875(14)
_cell_length_b                   13.3416(11)
_cell_length_c                   12.7322(9)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.26
_cell_measurement_theta_min      2.45
_cell_volume                     3060.9(4)
_computing_cell_refinement       'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker-AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.496
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.024
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1629
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl Ether/acetonitrile'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.127
_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     412
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+21.5707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3942
_reflns_number_total             6147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02433a2.cif
_cod_data_source_block           P17424
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720818
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.54845(5) 0.78560(8) 0.54608(7) 0.0453(3) Uani 1 1 d . . . . .
Mn1 Mn 0.61399(6) 0.70191(10) 0.70686(9) 0.0321(3) Uani 1 1 d . . . . .
N1 N 0.6187(3) 0.5708(5) 0.6232(5) 0.0314(14) Uani 1 1 d . . . . .
C1 C 0.5727(4) 0.4932(6) 0.6251(6) 0.0350(17) Uani 1 1 d . . . . .
H1 H 0.532344 0.497349 0.667956 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5809(4) 0.4075(6) 0.5680(6) 0.0340(17) Uani 1 1 d . . . . .
H2 H 0.546362 0.354106 0.571324 0.041 Uiso 1 1 calc R U . . .
C3 C 0.6397(4) 0.3986(5) 0.5052(5) 0.0267(14) Uani 1 1 d . . . . .
C11 C 0.6502(4) 0.3067(5) 0.4381(5) 0.0283(15) Uani 1 1 d . . . . .
H11A H 0.600820 0.278125 0.415647 0.034 Uiso 1 1 calc R U . . .
H11B H 0.673131 0.327681 0.373754 0.034 Uiso 1 1 calc R U . . .
N3 N 0.6975(3) 0.2263(5) 0.4926(5) 0.0294(13) Uani 1 1 d . . . . .
C12 C 0.7074(6) 0.1461(7) 0.4115(7) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.732529 0.174703 0.353249 0.078 Uiso 1 1 calc R U . . .
H12B H 0.658735 0.120226 0.384554 0.078 Uiso 1 1 calc R U . . .
H12C H 0.737447 0.091420 0.444045 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6595(4) 0.1808(7) 0.5816(6) 0.0406(19) Uani 1 1 d . . . . .
H13A H 0.688283 0.123144 0.610083 0.061 Uiso 1 1 calc R U . . .
H13B H 0.609619 0.158734 0.555505 0.061 Uiso 1 1 calc R U . . .
H13C H 0.655979 0.230843 0.637279 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7717(4) 0.2651(7) 0.5337(7) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.800506 0.211025 0.569710 0.067 Uiso 1 1 calc R U . . .
H14B H 0.765382 0.319830 0.583504 0.067 Uiso 1 1 calc R U . . .
H14C H 0.798113 0.290071 0.474936 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8862(4) 0.7611(5) 0.4329(5) 0.0268(14) Uani 1 1 d . . . . .
H15A H 0.886724 0.832435 0.411463 0.032 Uiso 1 1 calc R U . . .
H15B H 0.873312 0.720816 0.368652 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6866(4) 0.4784(5) 0.5036(5) 0.0244(14) Uani 1 1 d . . . . .
H4 H 0.727073 0.475594 0.460863 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6764(4) 0.5633(5) 0.5628(5) 0.0227(13) Uani 1 1 d . . . . .
C6 C 0.7248(3) 0.6501(5) 0.5645(5) 0.0233(14) Uani 1 1 d . . . . .
C7 C 0.7836(4) 0.6607(5) 0.5008(5) 0.0228(13) Uani 1 1 d . . . . .
H7 H 0.794056 0.608545 0.453487 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8270(4) 0.7471(5) 0.5061(5) 0.0247(14) Uani 1 1 d . . . . .
C16 C 1.0140(5) 0.7445(8) 0.3905(7) 0.055(3) Uani 1 1 d . . . . .
H16A H 1.063783 0.720443 0.414392 0.083 Uiso 1 1 calc R U . . .
H16B H 1.016439 0.815518 0.371351 0.083 Uiso 1 1 calc R U . . .
H16C H 0.994343 0.705662 0.329008 0.083 Uiso 1 1 calc R U . . .
N4 N 0.9637(3) 0.7322(4) 0.4780(4) 0.0254(12) Uani 1 1 d . . . . .
C17 C 0.9903(5) 0.7976(8) 0.5670(7) 0.052(2) Uani 1 1 d . . . . .
H17A H 0.959686 0.787103 0.625862 0.078 Uiso 1 1 calc R U . . .
H17B H 0.986924 0.867872 0.544669 0.078 Uiso 1 1 calc R U . . .
H17C H 1.042110 0.781228 0.589629 0.078 Uiso 1 1 calc R U . . .
C18 C 0.9655(4) 0.6260(6) 0.5109(7) 0.0402(19) Uani 1 1 d . . . . .
H18A H 1.016818 0.606405 0.532550 0.060 Uiso 1 1 calc R U . . .
H18B H 0.945939 0.583951 0.451814 0.060 Uiso 1 1 calc R U . . .
H18C H 0.935065 0.617215 0.570250 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6122(4) 0.8237(8) 0.7737(6) 0.042(2) Uani 1 1 d . . . . .
C9 C 0.8096(4) 0.8196(6) 0.5772(6) 0.0335(16) Uani 1 1 d . . . . .
H9 H 0.838251 0.879257 0.584279 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7506(4) 0.8059(6) 0.6386(6) 0.0343(17) Uani 1 1 d . . . . .
H10 H 0.739381 0.857214 0.686353 0.041 Uiso 1 1 calc R U . . .
N2 N 0.7092(3) 0.7232(5) 0.6327(5) 0.0330(14) Uani 1 1 d . . . . .
O1 O 0.6899(3) 0.6075(5) 0.8955(5) 0.0504(16) Uani 1 1 d . . . . .
C22 C 0.5224(6) 0.6763(7) 0.7543(6) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.6074(3) 0.8967(5) 0.8139(5) 0.0501(16) Uani 1 1 d . . . . .
C23 C 0.6620(4) 0.6437(7) 0.8237(7) 0.0397(19) Uani 1 1 d . . . . .
O3 O 0.4692(3) 0.6621(5) 0.7776(4) 0.0486(16) Uani 1 1 d . . . . .
P1 P 0.86667(12) 0.02349(15) 0.25515(15) 0.0341(4) Uani 1 1 d . . . . .
F11 F 0.8672(4) -0.0939(4) 0.2359(4) 0.077(2) Uani 1 1 d . . . . .
F12 F 0.8667(3) 0.0391(4) 0.1301(3) 0.0453(12) Uani 1 1 d . . . . .
F13 F 0.8663(3) 0.1404(3) 0.2735(4) 0.0463(12) Uani 1 1 d . . . . .
F14 F 0.8652(4) 0.0066(4) 0.3783(3) 0.0683(18) Uani 1 1 d . . . . .
F15 F 0.7782(3) 0.0252(5) 0.2400(4) 0.0557(14) Uani 1 1 d . . . . .
F16 F 0.9537(3) 0.0247(6) 0.2663(5) 0.087(2) Uani 1 1 d . . . . .
P2 P 0.84003(11) 0.44114(14) 0.27224(14) 0.0289(4) Uani 1 1 d . . . . .
F21 F 0.7960(3) 0.3379(4) 0.2733(4) 0.0516(13) Uani 1 1 d . . . . .
F22 F 0.7632(3) 0.4965(4) 0.2808(4) 0.0517(13) Uani 1 1 d . . . . .
F23 F 0.8803(3) 0.5465(4) 0.2736(4) 0.0472(12) Uani 1 1 d . . . . .
F24 F 0.9156(3) 0.3833(4) 0.2655(4) 0.0535(13) Uani 1 1 d . . . . .
F25 F 0.8289(3) 0.4446(4) 0.1466(3) 0.0510(13) Uani 1 1 d . . . . .
F26 F 0.8532(3) 0.4375(4) 0.3982(3) 0.0397(10) Uani 1 1 d . . . . .
O1S O 0.5444(13) 0.0223(17) 0.3902(18) 0.070(6) Uani 0.3333 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
_geom_angle_publ_flag
C23 Mn1 C21 91.4(4) . . ?
C23 Mn1 C22 91.8(4) . . ?
C21 Mn1 C22 87.7(4) . . ?
C23 Mn1 N1 91.3(3) . . ?
C21 Mn1 N1 176.0(3) . . ?
C22 Mn1 N1 95.2(3) . . ?
C23 Mn1 N2 94.3(3) . . ?
C21 Mn1 N2 98.0(3) . . ?
C22 Mn1 N2 171.5(3) . . ?
N1 Mn1 N2 78.8(2) . . ?
C23 Mn1 Br1 179.0(3) . . ?
C21 Mn1 Br1 87.6(3) . . ?
C22 Mn1 Br1 88.6(3) . . ?
N1 Mn1 Br1 89.63(19) . . ?
N2 Mn1 Br1 85.39(18) . . ?
C1 N1 C5 117.9(6) . . ?
C1 N1 Mn1 126.9(5) . . ?
C5 N1 Mn1 115.2(5) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.0(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.8(7) . . ?
C4 C3 C11 121.0(6) . . ?
C2 C3 C11 122.2(7) . . ?
N3 C11 C3 114.3(6) . . ?
N3 C11 H11A 108.7 . . ?
C3 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C14 N3 C13 109.4(6) . . ?
C14 N3 C11 111.9(6) . . ?
C13 N3 C11 110.9(5) . . ?
C14 N3 C12 109.3(6) . . ?
C13 N3 C12 108.6(6) . . ?
C11 N3 C12 106.7(6) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 N4 114.9(5) . . ?
C8 C15 H15A 108.5 . . ?
N4 C15 H15A 108.5 . . ?
C8 C15 H15B 108.5 . . ?
N4 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C6 115.3(6) . . ?
C4 C5 C6 123.6(6) . . ?
N2 C6 C7 120.7(6) . . ?
N2 C6 C5 115.2(6) . . ?
C7 C6 C5 124.1(6) . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 116.9(7) . . ?
C9 C8 C15 122.6(7) . . ?
C7 C8 C15 120.4(6) . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 N4 C17 110.5(6) . . ?
C18 N4 C16 108.3(7) . . ?
C17 N4 C16 109.0(7) . . ?
C18 N4 C15 110.4(5) . . ?
C17 N4 C15 111.7(6) . . ?
C16 N4 C15 106.9(6) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C21 Mn1 176.5(7) . . ?
C8 C9 C10 120.5(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 122.3(7) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 N2 C6 119.1(6) . . ?
C10 N2 Mn1 125.4(5) . . ?
C6 N2 Mn1 115.2(5) . . ?
O3 C22 Mn1 177.4(8) . . ?
O1 C23 Mn1 178.6(8) . . ?
F16 P1 F13 89.6(3) . . ?
F16 P1 F11 90.2(4) . . ?
F13 P1 F11 179.6(3) . . ?
F16 P1 F14 90.9(4) . . ?
F13 P1 F14 89.7(3) . . ?
F11 P1 F14 90.7(3) . . ?
F16 P1 F15 177.8(4) . . ?
F13 P1 F15 89.3(3) . . ?
F11 P1 F15 90.9(4) . . ?
F14 P1 F15 91.1(3) . . ?
F16 P1 F12 90.1(3) . . ?
F13 P1 F12 91.1(3) . . ?
F11 P1 F12 88.5(3) . . ?
F14 P1 F12 178.8(4) . . ?
F15 P1 F12 88.0(3) . . ?
F24 P2 F23 92.0(3) . . ?
F24 P2 F22 178.3(3) . . ?
F23 P2 F22 89.5(3) . . ?
F24 P2 F21 90.8(3) . . ?
F23 P2 F21 177.1(3) . . ?
F22 P2 F21 87.7(3) . . ?
F24 P2 F25 89.7(3) . . ?
F23 P2 F25 90.2(3) . . ?
F22 P2 F25 91.2(3) . . ?
F21 P2 F25 90.8(3) . . ?
F24 P2 F26 89.2(3) . . ?
F23 P2 F26 89.3(3) . . ?
F22 P2 F26 90.0(3) . . ?
F21 P2 F26 89.8(3) . . ?
F25 P2 F26 178.7(3) . . ?
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
Br1 Mn1 2.5340(16) . ?
Mn1 C23 1.829(9) . ?
Mn1 C21 1.835(10) . ?
Mn1 C22 1.844(11) . ?
Mn1 N1 2.053(6) . ?
Mn1 N2 2.054(6) . ?
N1 C1 1.330(10) . ?
N1 C5 1.353(8) . ?
C1 C2 1.370(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(10) . ?
C3 C11 1.515(10) . ?
C11 N3 1.505(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N3 C14 1.491(9) . ?
N3 C13 1.503(9) . ?
N3 C12 1.508(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C8 1.491(10) . ?
C15 N4 1.517(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.451(9) . ?
C6 N2 1.352(8) . ?
C6 C7 1.400(9) . ?
C7 C8 1.392(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(10) . ?
C16 N4 1.506(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N4 C18 1.478(9) . ?
N4 C17 1.478(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 O2 1.108(11) . ?
C9 C10 1.388(10) . ?
C9 H9 0.9500 . ?
C10 N2 1.331(10) . ?
C10 H10 0.9500 . ?
O1 C23 1.114(10) . ?
C22 O3 1.048(11) . ?
P1 F16 1.569(6) . ?
P1 F13 1.577(5) . ?
P1 F11 1.586(5) . ?
P1 F14 1.587(5) . ?
P1 F15 1.595(5) . ?
P1 F12 1.606(5) . ?
P2 F24 1.578(5) . ?
P2 F23 1.583(5) . ?
P2 F22 1.586(5) . ?
P2 F21 1.592(5) . ?
P2 F25 1.595(4) . ?
P2 F26 1.601(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.8(12) . . . . ?
Mn1 N1 C1 C2 -178.6(6) . . . . ?
N1 C1 C2 C3 0.6(13) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C1 C2 C3 C11 -178.2(7) . . . . ?
C4 C3 C11 N3 91.7(8) . . . . ?
C2 C3 C11 N3 -90.7(8) . . . . ?
C3 C11 N3 C14 -55.5(8) . . . . ?
C3 C11 N3 C13 66.9(8) . . . . ?
C3 C11 N3 C12 -174.9(6) . . . . ?
C2 C3 C4 C5 0.8(10) . . . . ?
C11 C3 C4 C5 178.5(6) . . . . ?
C1 N1 C5 C4 1.1(10) . . . . ?
Mn1 N1 C5 C4 179.1(5) . . . . ?
C1 N1 C5 C6 -179.6(6) . . . . ?
Mn1 N1 C5 C6 -1.5(8) . . . . ?
C3 C4 C5 N1 -1.1(10) . . . . ?
C3 C4 C5 C6 179.6(6) . . . . ?
N1 C5 C6 N2 5.1(9) . . . . ?
C4 C5 C6 N2 -175.6(6) . . . . ?
N1 C5 C6 C7 -174.3(6) . . . . ?
C4 C5 C6 C7 5.1(11) . . . . ?
N2 C6 C7 C8 -0.2(10) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C6 C7 C8 C9 0.7(10) . . . . ?
C6 C7 C8 C15 -175.8(6) . . . . ?
N4 C15 C8 C9 86.9(8) . . . . ?
N4 C15 C8 C7 -96.8(7) . . . . ?
C8 C15 N4 C18 58.4(8) . . . . ?
C8 C15 N4 C17 -65.0(8) . . . . ?
C8 C15 N4 C16 176.0(7) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C15 C8 C9 C10 175.4(7) . . . . ?
C8 C9 C10 N2 0.7(12) . . . . ?
C9 C10 N2 C6 -0.2(11) . . . . ?
C9 C10 N2 Mn1 -172.7(6) . . . . ?
C7 C6 N2 C10 0.0(10) . . . . ?
C5 C6 N2 C10 -179.4(6) . . . . ?
C7 C6 N2 Mn1 173.2(5) . . . . ?
C5 C6 N2 Mn1 -6.2(8) . . . . ?
