# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Mn(bimPh)2](PF6)2
_audit_block_doi                 10.5517/ccdc.csd.cc2m80gd
_database_code_depnum_ccdc_archive 'CCDC 2420773'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2024-r2qq0 2024
loop_
_audit_author_name
_audit_author_address
'Alexander N. Ruhren '
;BINGHAMTON UNIVERSITY
United States of America
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_audit_creation_date             2025-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
Maxwell.Rhames21@kzoo.edu
aruhren1@binghamton.edu
cbesson@binghamton.edu
jswierk@binghamton.edu
Daniela.Arias-Rotondo@kzoo.edu
_chemical_name_common            ?
_chemical_name_systematic        
'di(2,6-bis[3-phenylimidazol-2-35ylidene]pyridine)manganese(II) hexafluorophosphate'
_chemical_formula_moiety         'C46 H34 Mn N10, 2(F6 P)'
_chemical_formula_sum            'C46 H34 F12 Mn N10 P2'
_chemical_formula_weight         1071.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H34F12MnN10P2
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.3216(12)
_cell_length_b                   13.6024(8)
_cell_length_c                   20.9657(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.313(6)
_cell_angle_gamma                90
_cell_volume                     4650.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3540
_cell_measurement_temperature    296.8(10)
_cell_measurement_theta_max      22.7600
_cell_measurement_theta_min      2.1830
_cell_oxdiff_angle_alpha         89.985(4)
_cell_oxdiff_angle_beta          129.311(8)
_cell_oxdiff_angle_gamma         89.991(5)
_cell_oxdiff_length_a            16.3186(12)
_cell_oxdiff_length_b            13.6016(7)
_cell_oxdiff_length_c            27.0808(15)
_cell_oxdiff_measurement_reflns_used 3539
_cell_oxdiff_volume              4650.7(5)
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.120a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 3 0.0189
0 2 -3 0.0204
0 -1 -1 0.0143
0 1 1 0.0204
-1 0 0 0.2004
1 0 0 0.1879
-1 3 3 0.0627
3 -1 -1 0.1692

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Slow diffusion of diethyl ether into acetonitrile solution'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0030 -2.0010 3.0011 -0.0086 -0.0228 0.1436
-0.0030 2.0010 -3.0011 0.0086 0.0228 -0.1436
0.0010 -0.9993 -1.0020 -0.0610 0.0051 0.0110
-0.0010 0.9993 1.0020 0.0610 -0.0051 -0.0110
-0.9992 0.0000 0.0000 0.0037 0.0429 0.0058
0.9992 -0.0000 -0.0000 -0.0037 -0.0429 -0.0058
-1.0022 2.9979 3.0061 0.1866 0.0276 -0.0273
2.9987 -0.9993 -1.0022 -0.0721 -0.1236 -0.0062

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      296.8(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 110.00   0.50   40.00    --   20.00  54.00-150.00  368
  2  ω    -74.00  50.00   0.50   40.00    --   20.00  54.00   0.00  248
  3  ω      7.00  74.00   0.50   40.00    --   20.00  54.00   0.00  134
  4  ω     78.00 106.00   0.50   40.00    --   20.00  54.00   0.00   56
  5  ω    -72.00  20.00   0.50   40.00    --   20.00  54.00  90.00  184
  6  ω     70.00 109.00   0.50   40.00    --   20.00  54.00  90.00   78
  7  ω    -73.00  17.00   0.50   40.00    --   20.00  54.00 -60.00  180
  8  ω     80.00 105.00   0.50   40.00    --   20.00  54.00 -60.00   50
  9  ω     41.00  73.00   0.50   40.00    --   20.00  54.00 150.00   64
 10  ω     85.00 110.00   0.50   40.00    --   20.00  54.00 150.00   50
 11  ω    -74.00  64.00   0.50   40.00    --   20.00  54.00 -90.00  276
 12  ω    -72.00  -5.00   0.50   40.00    --   20.00  54.00-150.00  134
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037139000
_diffrn_orient_matrix_UB_12      0.0382812000
_diffrn_orient_matrix_UB_13      0.0226591000
_diffrn_orient_matrix_UB_21      -0.0429553000
_diffrn_orient_matrix_UB_22      0.0014366000
_diffrn_orient_matrix_UB_23      -0.0065878000
_diffrn_orient_matrix_UB_31      -0.0057605000
_diffrn_orient_matrix_UB_32      -0.0353825000
_diffrn_orient_matrix_UB_33      0.0242727000
_diffrn_oxdiff_digest_hkl        
;
43d72a22b80d6c660cd922515c85086dbfbc63
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3896
_reflns_number_total             8532
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.108a 64-bit (release 25-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     1722
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      0.959
_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)+(0.0759P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1778
_refine_special_details          
'2-fold disorder PF6- anions were modelled as identical octahedra with all P-F and F-F distances the same (e.s.d. 0.02 and 0,.04 respectively). Rigid body restrains were also applied for those anions.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F1A-F3A \\sim F1A-F4A \\sim F1A-F6A \\sim F1A-F5A \\sim F2A-F3A \\sim F2A-F4A
\\sim F2A-F6A \\sim F2A-F5A
 \\sim F3A-F6A \\sim F3A-F5A \\sim F4A-F6A \\sim F4A-F5A \\sim F4C-F6C \\sim
F4C-F5C \\sim F4C-F1C \\sim F4C-
 F2C \\sim F6C-F1C \\sim F6C-F2C \\sim F6C-F3C \\sim F5C-F1C \\sim F5C-F2C
\\sim F5C-F3C \\sim F1C-F3C ~
 F2C-F3C \\sim F1B-F3B \\sim F1B-F4B \\sim F1B-F6B \\sim F1B-F5B \\sim F2B-F3B
\\sim F2B-F4B \\sim F2B-F6B
 \\sim F2B-F5B \\sim F3B-F6B \\sim F3B-F5B \\sim F4B-F6B \\sim F4B-F5B \\sim
F2D-F5D \\sim F2D-F3D \\sim F2D-
 F4D \\sim F2D-F6D \\sim F1D-F5D \\sim F1D-F3D \\sim F1D-F4D \\sim F1D-F6D
\\sim F5D-F3D \\sim F5D-F4D ~
 F3D-F6D \\sim F4D-F6D
 with sigma of 0.04
 P1A-F1A \\sim P1A-F2A \\sim P1A-F3A \\sim P1A-F4A \\sim P1A-F6A \\sim P1A-F5A
\\sim P1C-F4C \\sim P1C-F6C
 \\sim P1C-F5C \\sim P1C-F1C \\sim P1C-F2C \\sim P1C-F3C \\sim P1B-F1B \\sim
P1B-F2B \\sim P1B-F3B \\sim P1B-
 F4B \\sim P1B-F6B \\sim P1B-F5B \\sim P1D-F2D \\sim P1D-F1D \\sim P1D-F5D
\\sim P1D-F3D \\sim P1D-F4D ~
 P1D-F6D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.9A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 0.9A
4. Rigid body (RIGU) restrains
 F1D, F2D, F3D, F4D, F5D, F6D, P1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1A, F2A, F3A, F4A, F5A, F6A, P1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1B, F2B, F3B, F4B, F5B, F6B, P1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1C, F2C, F3C, F4C, F5C, F6C, P1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(P1B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(P1A)=FVAR(1)
 Sof(F1D)=Sof(F2D)=Sof(F3D)=Sof(F4D)=Sof(F5D)=Sof(F6D)=Sof(P1D)=1-FVAR(2)
 Sof(F1C)=Sof(F2C)=Sof(F3C)=Sof(F4C)=Sof(F5C)=Sof(F6C)=Sof(P1C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.4140(3) 0.5778(4) 0.3951(3) 0.0544(14) Uani 1 1 d . . . . .
C2 C 0.4004(3) 0.5999(5) 0.3320(3) 0.0784(17) Uani 1 1 d . . . . .
H2 H 0.387109 0.550590 0.302691 0.094 Uiso 1 1 calc R U . . .
C3 C 0.4066(4) 0.6959(6) 0.3124(3) 0.102(2) Uani 1 1 d . . . . .
H3 H 0.397088 0.711111 0.269456 0.122 Uiso 1 1 calc R U . . .
C4 C 0.4266(4) 0.7694(5) 0.3546(5) 0.102(2) Uani 1 1 d . . . . .
H4 H 0.430235 0.834144 0.340775 0.122 Uiso 1 1 calc R U . . .
C5 C 0.4411(4) 0.7460(5) 0.4177(4) 0.088(2) Uani 1 1 d . . . . .
H5 H 0.455579 0.795373 0.446767 0.105 Uiso 1 1 calc R U . . .
C6 C 0.4345(3) 0.6498(4) 0.4388(3) 0.0675(15) Uani 1 1 d . . . . .
H6 H 0.443831 0.634267 0.481694 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4538(3) 0.4016(5) 0.3944(3) 0.0697(16) Uani 1 1 d . . . . .
H7 H 0.495454 0.406540 0.365562 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4292(3) 0.3197(4) 0.4216(3) 0.0714(17) Uani 1 1 d . . . . .
H8 H 0.449730 0.256737 0.415730 0.086 Uiso 1 1 calc R U . . .
C9 C 0.3507(3) 0.4469(3) 0.4570(2) 0.0454(12) Uani 1 1 d . . . . .
C10 C 0.3091(4) 0.2905(4) 0.4918(2) 0.0591(15) Uani 1 1 d . . . . .
C11 C 0.3136(4) 0.1906(4) 0.5013(3) 0.0844(19) Uani 1 1 d . . . . .
H11 H 0.356998 0.153487 0.486955 0.101 Uiso 1 1 calc R U . . .
C12 C 0.2500(5) 0.1484(4) 0.5334(3) 0.094(2) Uani 1 1 d . . . . .
H12 H 0.250701 0.080865 0.540482 0.113 Uiso 1 1 calc R U . . .
C13 C 0.1854(4) 0.2032(4) 0.5553(3) 0.0838(19) Uani 1 1 d . . . . .
H13 H 0.142480 0.174529 0.576464 0.101 Uiso 1 1 calc R U . . .
C14 C 0.1885(4) 0.3036(4) 0.5437(2) 0.0586(15) Uani 1 1 d . . . . .
C15 C 0.1486(3) 0.4697(4) 0.5477(2) 0.0494(13) Uani 1 1 d . . . . .
C16 C 0.0720(4) 0.3651(5) 0.6073(3) 0.0755(18) Uani 1 1 d . . . . .
H16 H 0.052106 0.307625 0.625051 0.091 Uiso 1 1 calc R U . . .
C17 C 0.0480(3) 0.4561(5) 0.6188(3) 0.0784(18) Uani 1 1 d . . . . .
H17 H 0.007660 0.474368 0.646537 0.094 Uiso 1 1 calc R U . . .
C18 C 0.0956(4) 0.6738(5) 0.6403(3) 0.0862(19) Uani 1 1 d . . . . .
H18 H 0.107325 0.639356 0.677923 0.103 Uiso 1 1 calc R U . . .
C19 C 0.0881(4) 0.7746(6) 0.6416(4) 0.105(2) Uani 1 1 d . . . . .
H19 H 0.096065 0.808418 0.679899 0.126 Uiso 1 1 calc R U . . .
C20 C 0.0689(4) 0.8249(5) 0.5866(4) 0.097(2) Uani 1 1 d . . . . .
H20 H 0.063261 0.892960 0.587310 0.116 Uiso 1 1 calc R U . . .
C21 C 0.0582(4) 0.7745(6) 0.5305(3) 0.093(2) Uani 1 1 d . . . . .
H21 H 0.044933 0.808779 0.493133 0.111 Uiso 1 1 calc R U . . .
C22 C 0.0668(3) 0.6735(5) 0.5282(3) 0.0728(17) Uani 1 1 d . . . . .
H22 H 0.059925 0.639723 0.489770 0.087 Uiso 1 1 calc R U . . .
C23 C 0.0856(3) 0.6244(4) 0.5837(3) 0.0586(14) Uani 1 1 d . . . . .
C24 C 0.3122(3) 0.4099(4) 0.6635(2) 0.0512(13) Uani 1 1 d . . . . .
C25 C 0.2474(4) 0.3880(4) 0.7000(2) 0.0780(18) Uani 1 1 d . . . . .
H25 H 0.211263 0.437193 0.711455 0.094 Uiso 1 1 calc R U . . .
C26 C 0.2355(4) 0.2927(6) 0.7197(3) 0.100(2) Uani 1 1 d . . . . .
H26 H 0.190357 0.277021 0.743409 0.120 Uiso 1 1 calc R U . . .
C27 C 0.2900(5) 0.2215(5) 0.7044(3) 0.096(2) Uani 1 1 d . . . . .
H27 H 0.282436 0.157419 0.718463 0.115 Uiso 1 1 calc R U . . .
C28 C 0.3559(4) 0.2435(5) 0.6686(3) 0.0860(19) Uani 1 1 d . . . . .
H28 H 0.392936 0.194815 0.657988 0.103 Uiso 1 1 calc R U . . .
C29 C 0.3663(3) 0.3395(4) 0.6484(2) 0.0688(16) Uani 1 1 d . . . . .
H29 H 0.410902 0.355518 0.624181 0.083 Uiso 1 1 calc R U . . .
C30 C 0.3451(3) 0.5869(4) 0.6797(2) 0.0596(15) Uani 1 1 d . . . . .
H30 H 0.362151 0.583673 0.722508 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3397(3) 0.6679(4) 0.6441(3) 0.0629(15) Uani 1 1 d . . . . .
H31 H 0.352300 0.731770 0.656924 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3000(3) 0.5379(3) 0.5816(2) 0.0447(12) Uani 1 1 d . . . . .
C33 C 0.2831(3) 0.6922(4) 0.5312(3) 0.0504(13) Uani 1 1 d . . . . .
C34 C 0.2854(3) 0.7926(4) 0.5251(3) 0.0677(16) Uani 1 1 d . . . . .
H34 H 0.306800 0.832519 0.557719 0.081 Uiso 1 1 calc R U . . .
C35 C 0.2542(3) 0.8318(4) 0.4682(3) 0.0775(17) Uani 1 1 d . . . . .
H35 H 0.256097 0.899367 0.461792 0.093 Uiso 1 1 calc R U . . .
C36 C 0.2204(3) 0.7719(4) 0.4207(3) 0.0675(16) Uani 1 1 d . . . . .
H36 H 0.199277 0.798033 0.382523 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2193(3) 0.6727(4) 0.4321(3) 0.0516(13) Uani 1 1 d . . . . .
C38 C 0.2010(3) 0.5030(4) 0.4114(2) 0.0476(12) Uani 1 1 d . . . . .
C39 C 0.1606(3) 0.6043(5) 0.3282(2) 0.0664(16) Uani 1 1 d . . . . .
H39 H 0.147754 0.660727 0.304799 0.080 Uiso 1 1 calc R U . . .
C40 C 0.1556(3) 0.5114(5) 0.3084(2) 0.0696(16) Uani 1 1 d . . . . .
H40 H 0.138820 0.491113 0.267608 0.084 Uiso 1 1 calc R U . . .
C41 C 0.1364(3) 0.2818(4) 0.3797(2) 0.0709(16) Uani 1 1 d . . . . .
H41 H 0.090783 0.305022 0.400180 0.085 Uiso 1 1 calc R U . . .
C42 C 0.1503(4) 0.1822(5) 0.3745(3) 0.093(2) Uani 1 1 d . . . . .
H42 H 0.112929 0.138363 0.391084 0.111 Uiso 1 1 calc R U . . .
C43 C 0.2168(5) 0.1469(5) 0.3459(3) 0.103(2) Uani 1 1 d . . . . .
H43 H 0.225063 0.079419 0.342919 0.124 Uiso 1 1 calc R U . . .
C44 C 0.2726(4) 0.2117(6) 0.3211(3) 0.099(2) Uani 1 1 d . . . . .
H44 H 0.319479 0.188012 0.302482 0.119 Uiso 1 1 calc R U . . .
C45 C 0.2583(4) 0.3119(5) 0.3240(3) 0.0811(18) Uani 1 1 d . . . . .
H45 H 0.294154 0.355866 0.305679 0.097 Uiso 1 1 calc R U . . .
C46 C 0.1906(3) 0.3457(4) 0.3543(2) 0.0580(14) Uani 1 1 d . . . . .
Mn1 Mn 0.24969(4) 0.48923(5) 0.49917(3) 0.0419(2) Uani 1 1 d . . . . .
N1 N 0.4067(2) 0.4790(3) 0.41607(18) 0.0548(11) Uani 1 1 d . . . . .
N2 N 0.3659(3) 0.3472(3) 0.46087(18) 0.0551(11) Uani 1 1 d . . . . .
N3 N 0.2490(3) 0.3468(3) 0.51243(17) 0.0496(10) Uani 1 1 d . . . . .
N4 N 0.1328(3) 0.3731(3) 0.56354(18) 0.0574(11) Uani 1 1 d . . . . .
N5 N 0.0938(2) 0.5199(3) 0.58197(18) 0.0565(11) Uani 1 1 d . . . . .
N6 N 0.3208(2) 0.5080(3) 0.64128(18) 0.0481(10) Uani 1 1 d . . . . .
N7 N 0.3115(2) 0.6378(3) 0.58408(19) 0.0489(10) Uani 1 1 d . . . . .
N8 N 0.2502(2) 0.6318(3) 0.48627(18) 0.0434(10) Uani 1 1 d . . . . .
N9 N 0.1891(2) 0.5984(3) 0.39129(18) 0.0499(10) Uani 1 1 d . . . . .
N10 N 0.1793(2) 0.4497(3) 0.35864(18) 0.0530(11) Uani 1 1 d . . . . .
F1A F 0.0510(10) 0.7980(8) 0.3435(8) 0.132(5) Uani 0.60(2) 1 d D U P A 1
F2A F 0.0048(12) 1.0113(8) 0.3021(8) 0.141(5) Uani 0.60(2) 1 d D U P A 1
F3A F -0.0633(5) 0.8739(11) 0.3216(7) 0.129(6) Uani 0.60(2) 1 d D . P A 1
F4A F 0.1209(6) 0.9291(9) 0.3204(9) 0.144(6) Uani 0.60(2) 1 d D U P A 1
F5A F 0.0269(14) 0.9371(12) 0.3921(4) 0.187(7) Uani 0.60(2) 1 d D U P A 1
F6A F 0.0285(10) 0.8759(12) 0.2515(4) 0.154(5) Uani 0.60(2) 1 d D . P A 1
P1A P 0.0284(4) 0.9048(6) 0.3221(3) 0.080(3) Uani 0.60(2) 1 d D U P A 1
F1B F 0.0437(13) 0.8091(12) 0.3645(10) 0.108(6) Uani 0.40(2) 1 d D U P A 2
F2B F 0.0118(16) 0.9955(15) 0.2820(12) 0.163(9) Uani 0.40(2) 1 d D U P A 2
F3B F -0.0541(12) 0.9158(16) 0.3569(14) 0.172(10) Uani 0.40(2) 1 d D . P A 2
F4B F 0.1091(12) 0.887(2) 0.2909(11) 0.165(10) Uani 0.40(2) 1 d D U P A 2
F5B F 0.0719(17) 0.9639(14) 0.3760(11) 0.169(10) Uani 0.40(2) 1 d D U P A 2
F6B F -0.0179(18) 0.8412(14) 0.2714(12) 0.172(11) Uani 0.40(2) 1 d D . P A 2
P1B P 0.0276(6) 0.9027(8) 0.3234(5) 0.065(4) Uani 0.40(2) 1 d D U P A 2
F1C F 0.3643(8) 0.9494(17) 0.6609(11) 0.182(7) Uani 0.53(3) 1 d D U P B 1
F2C F 0.5541(8) 0.9509(15) 0.6681(9) 0.145(6) Uani 0.53(3) 1 d D U P B 1
F3C F 0.4579(14) 0.8711(11) 0.7189(7) 0.161(6) Uani 0.53(3) 1 d D . P B 1
F4C F 0.4594(13) 1.0320(10) 0.6149(7) 0.130(6) Uani 0.53(3) 1 d D U P B 1
F5C F 0.4565(15) 1.0313(11) 0.7176(6) 0.161(6) Uani 0.53(3) 1 d D U P B 1
F6C F 0.4583(13) 0.8687(12) 0.6133(8) 0.135(5) Uani 0.53(3) 1 d D U P B 1
P1C P 0.4597(7) 0.9498(7) 0.6663(4) 0.071(3) Uani 0.53(3) 1 d D U P B 1
F1D F 0.3792(12) 0.9139(18) 0.6614(13) 0.200(9) Uani 0.47(3) 1 d D U P B 2
F2D F 0.5570(11) 0.9710(19) 0.6347(19) 0.212(10) Uani 0.47(3) 1 d D U P B 2
F3D F 0.5010(18) 0.8575(11) 0.6918(13) 0.193(8) Uani 0.47(3) 1 d D . P B 2
F4D F 0.4347(17) 1.0296(14) 0.6081(10) 0.167(8) Uani 0.47(3) 1 d D U P B 2
F5D F 0.4725(16) 1.0121(14) 0.7082(11) 0.174(8) Uani 0.47(3) 1 d D U P B 2
F6D F 0.4698(17) 0.8751(16) 0.5903(13) 0.187(9) Uani 0.47(3) 1 d D U P B 2
P1D P 0.4681(10) 0.9439(9) 0.6492(10) 0.113(4) Uani 0.47(3) 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.365(6) . ?
C1 C6 1.373(6) . ?
C1 N1 1.420(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.320(7) . ?
C7 N1 1.391(6) . ?
C8 H8 0.9300 . ?
C8 N2 1.397(6) . ?
C9 Mn1 1.987(5) . ?
C9 N1 1.352(5) . ?
C9 N2 1.381(5) . ?
C10 C11 1.375(7) . ?
C10 N2 1.386(6) . ?
C10 N3 1.331(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(6) . ?
C14 N3 1.343(6) . ?
C14 N4 1.386(6) . ?
C15 Mn1 1.990(5) . ?
C15 N4 1.383(5) . ?
C15 N5 1.355(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.323(7) . ?
C16 N4 1.383(6) . ?
C17 H17 0.9300 . ?
C17 N5 1.398(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(8) . ?
C18 C23 1.368(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.366(6) . ?
C23 N5 1.428(6) . ?
C24 C25 1.364(6) . ?
C24 C29 1.349(6) . ?
C24 N6 1.422(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.332(6) . ?
C30 N6 1.390(5) . ?
C31 H31 0.9300 . ?
C31 N7 1.384(5) . ?
C32 Mn1 1.997(5) . ?
C32 N6 1.346(5) . ?
C32 N7 1.372(5) . ?
C33 C34 1.372(6) . ?
C33 N7 1.396(6) . ?
C33 N8 1.346(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.383(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(6) . ?
C37 N8 1.345(5) . ?
C37 N9 1.399(6) . ?
C38 Mn1 1.982(5) . ?
C38 N9 1.377(5) . ?
C38 N10 1.358(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.331(6) . ?
C39 N9 1.387(5) . ?
C40 H40 0.9300 . ?
C40 N10 1.389(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(7) . ?
C41 C46 1.364(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.350(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.377(6) . ?
C46 N10 1.429(6) . ?
Mn1 N3 1.957(4) . ?
Mn1 N8 1.958(4) . ?
F1A P1A 1.560(8) . ?
F2A P1A 1.553(9) . ?
F3A P1A 1.553(8) . ?
F4A P1A 1.548(9) . ?
F5A P1A 1.533(9) . ?
F6A P1A 1.532(8) . ?
F1B P1B 1.554(11) . ?
F2B P1B 1.547(11) . ?
F3B P1B 1.543(11) . ?
F4B P1B 1.534(10) . ?
F5B P1B 1.539(11) . ?
F6B P1B 1.540(11) . ?
F1C P1C 1.556(10) . ?
F2C P1C 1.540(10) . ?
F3C P1C 1.539(9) . ?
F4C P1C 1.552(9) . ?
F5C P1C 1.547(9) . ?
F6C P1C 1.564(9) . ?
F1D P1D 1.538(11) . ?
F2D P1D 1.539(11) . ?
F3D P1D 1.559(11) . ?
F4D P1D 1.537(11) . ?
F5D P1D 1.546(11) . ?
F6D P1D 1.550(11) . ?

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
C2 C1 C6 121.0(5) . . ?
C2 C1 N1 119.7(5) . . ?
C6 C1 N1 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.3(6) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(7) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.7(6) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 H7 125.8 . . ?
C8 C7 N1 108.4(5) . . ?
N1 C7 H7 125.8 . . ?
C7 C8 H8 127.0 . . ?
C7 C8 N2 105.9(5) . . ?
N2 C8 H8 127.0 . . ?
N1 C9 Mn1 141.6(4) . . ?
N1 C9 N2 103.3(4) . . ?
N2 C9 Mn1 114.2(3) . . ?
C11 C10 N2 125.7(6) . . ?
N3 C10 C11 123.8(6) . . ?
N3 C10 N2 110.4(5) . . ?
C10 C11 H11 121.8 . . ?
C10 C11 C12 116.4(6) . . ?
C12 C11 H11 121.8 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(6) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 H13 122.0 . . ?
C12 C13 C14 116.0(6) . . ?
C14 C13 H13 122.0 . . ?
N3 C14 C13 123.3(5) . . ?
N3 C14 N4 110.6(4) . . ?
N4 C14 C13 126.1(6) . . ?
N4 C15 Mn1 114.6(3) . . ?
N5 C15 Mn1 141.5(4) . . ?
N5 C15 N4 102.6(4) . . ?
C17 C16 H16 127.1 . . ?
C17 C16 N4 105.9(5) . . ?
N4 C16 H16 127.1 . . ?
C16 C17 H17 125.9 . . ?
C16 C17 N5 108.2(5) . . ?
N5 C17 H17 125.9 . . ?
C19 C18 H18 120.0 . . ?
C23 C18 H18 120.0 . . ?
C23 C18 C19 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(6) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(6) . . ?
C23 C22 H22 120.8 . . ?
C18 C23 N5 120.2(5) . . ?
C22 C23 C18 120.9(6) . . ?
C22 C23 N5 118.8(5) . . ?
C25 C24 N6 118.6(5) . . ?
C29 C24 C25 120.4(5) . . ?
C29 C24 N6 121.0(5) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(6) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.9(6) . . ?
C29 C28 H28 120.6 . . ?
C24 C29 C28 120.5(5) . . ?
C24 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 H30 126.2 . . ?
C31 C30 N6 107.6(5) . . ?
N6 C30 H30 126.2 . . ?
C30 C31 H31 127.0 . . ?
C30 C31 N7 106.1(5) . . ?
N7 C31 H31 127.0 . . ?
N6 C32 Mn1 141.6(4) . . ?
N6 C32 N7 103.6(4) . . ?
N7 C32 Mn1 114.3(3) . . ?
C34 C33 N7 126.4(5) . . ?
N8 C33 C34 123.6(5) . . ?
N8 C33 N7 110.0(4) . . ?
C33 C34 H34 121.5 . . ?
C33 C34 C35 117.0(5) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 117.5(5) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 N9 127.7(5) . . ?
N8 C37 C36 123.1(5) . . ?
N8 C37 N9 109.2(4) . . ?
N9 C38 Mn1 114.8(3) . . ?
N10 C38 Mn1 142.0(4) . . ?
N10 C38 N9 103.0(4) . . ?
C40 C39 H39 127.6 . . ?
C40 C39 N9 104.8(5) . . ?
N9 C39 H39 127.6 . . ?
C39 C40 H40 125.5 . . ?
C39 C40 N10 109.0(5) . . ?
N10 C40 H40 125.5 . . ?
C42 C41 H41 120.5 . . ?
C46 C41 H41 120.5 . . ?
C46 C41 C42 119.0(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.6(7) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.3(6) . . ?
C46 C45 H45 120.4 . . ?
C41 C46 C45 120.8(6) . . ?
C41 C46 N10 121.3(5) . . ?
C45 C46 N10 117.9(5) . . ?
C9 Mn1 C15 155.3(2) . . ?
C9 Mn1 C32 99.29(17) . . ?
C15 Mn1 C32 85.53(18) . . ?
C38 Mn1 C9 85.59(18) . . ?
C38 Mn1 C15 100.23(18) . . ?
C38 Mn1 C32 155.1(2) . . ?
N3 Mn1 C9 77.65(19) . . ?
N3 Mn1 C15 77.63(19) . . ?
N3 Mn1 C32 102.12(17) . . ?
N3 Mn1 C38 102.75(18) . . ?
N3 Mn1 N8 179.76(17) . . ?
N8 Mn1 C9 102.54(17) . . ?
N8 Mn1 C15 102.19(17) . . ?
N8 Mn1 C32 77.70(17) . . ?
N8 Mn1 C38 77.43(18) . . ?
C7 N1 C1 124.2(5) . . ?
C9 N1 C1 124.7(4) . . ?
C9 N1 C7 111.1(4) . . ?
C9 N2 C8 111.3(4) . . ?
C9 N2 C10 116.8(4) . . ?
C10 N2 C8 130.7(5) . . ?
C10 N3 C14 118.3(5) . . ?
C10 N3 Mn1 121.0(4) . . ?
C14 N3 Mn1 120.8(4) . . ?
C15 N4 C14 116.5(4) . . ?
C15 N4 C16 112.3(5) . . ?
C16 N4 C14 129.9(5) . . ?
C15 N5 C17 111.0(5) . . ?
C15 N5 C23 125.4(4) . . ?
C17 N5 C23 123.5(5) . . ?
C30 N6 C24 124.3(4) . . ?
C32 N6 C24 124.4(4) . . ?
C32 N6 C30 111.1(4) . . ?
C31 N7 C33 130.7(4) . . ?
C32 N7 C31 111.6(4) . . ?
C32 N7 C33 117.1(4) . . ?
C33 N8 Mn1 120.8(3) . . ?
C37 N8 C33 117.7(4) . . ?
C37 N8 Mn1 121.5(3) . . ?
C38 N9 C37 116.8(4) . . ?
C38 N9 C39 112.6(4) . . ?
C39 N9 C37 129.6(5) . . ?
C38 N10 C40 110.5(5) . . ?
C38 N10 C46 123.4(4) . . ?
C40 N10 C46 125.6(4) . . ?
F2A P1A F1A 178.8(9) . . ?
F2A P1A F3A 91.3(7) . . ?
F3A P1A F1A 88.1(7) . . ?
F4A P1A F1A 89.2(7) . . ?
F4A P1A F2A 91.5(8) . . ?
F4A P1A F3A 176.2(8) . . ?
F5A P1A F1A 90.3(7) . . ?
F5A P1A F2A 88.7(7) . . ?
F5A P1A F3A 91.8(7) . . ?
F5A P1A F4A 90.8(7) . . ?
F6A P1A F1A 91.7(8) . . ?
F6A P1A F2A 89.3(7) . . ?
F6A P1A F3A 87.9(6) . . ?
F6A P1A F4A 89.6(7) . . ?
F6A P1A F5A 178.0(9) . . ?
F2B P1B F1B 179.6(13) . . ?
F3B P1B F1B 88.4(10) . . ?
F3B P1B F2B 91.9(11) . . ?
F4B P1B F1B 89.9(10) . . ?
F4B P1B F2B 89.8(10) . . ?
F4B P1B F3B 178.3(11) . . ?
F4B P1B F5B 90.3(9) . . ?
F4B P1B F6B 90.6(9) . . ?
F5B P1B F1B 89.0(10) . . ?
F5B P1B F2B 91.3(11) . . ?
F5B P1B F3B 90.1(10) . . ?
F5B P1B F6B 179.1(11) . . ?
F6B P1B F1B 90.8(9) . . ?
F6B P1B F2B 89.0(10) . . ?
F6B P1B F3B 89.0(9) . . ?
F1C P1C F6C 87.7(8) . . ?
F2C P1C F1C 177.2(10) . . ?
F2C P1C F4C 89.1(8) . . ?
F2C P1C F5C 92.1(8) . . ?
F2C P1C F6C 90.6(8) . . ?
F3C P1C F1C 90.1(8) . . ?
F3C P1C F2C 92.1(8) . . ?
F3C P1C F4C 177.7(9) . . ?
F3C P1C F5C 89.9(7) . . ?
F3C P1C F6C 91.0(8) . . ?
F4C P1C F1C 88.7(8) . . ?
F4C P1C F6C 90.9(8) . . ?
F5C P1C F1C 89.5(9) . . ?
F5C P1C F4C 88.1(8) . . ?
F5C P1C F6C 177.1(10) . . ?
F1D P1D F2D 177.7(12) . . ?
F1D P1D F3D 90.6(10) . . ?
F1D P1D F5D 92.3(10) . . ?
F1D P1D F6D 91.1(10) . . ?
F2D P1D F3D 89.3(9) . . ?
F2D P1D F5D 90.0(10) . . ?
F2D P1D F6D 86.6(10) . . ?
F4D P1D F1D 88.8(11) . . ?
F4D P1D F2D 91.3(10) . . ?
F4D P1D F3D 179.0(12) . . ?
F4D P1D F5D 89.9(10) . . ?
F4D P1D F6D 91.7(10) . . ?
F5D P1D F3D 89.4(10) . . ?
F5D P1D F6D 176.3(12) . . ?
F6D P1D F3D 89.1(9) . . ?

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
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
C2 C1 N1 C7 60.1(7) . . . . ?
C2 C1 N1 C9 -116.3(5) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C4 C5 C6 -1.0(10) . . . . ?
C4 C5 C6 C1 0.7(9) . . . . ?
C6 C1 C2 C3 -0.7(8) . . . . ?
C6 C1 N1 C7 -120.0(5) . . . . ?
C6 C1 N1 C9 63.7(7) . . . . ?
C7 C8 N2 C9 0.9(6) . . . . ?
C7 C8 N2 C10 167.5(5) . . . . ?
C8 C7 N1 C1 -177.5(5) . . . . ?
C8 C7 N1 C9 -0.7(6) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C10 N2 C8 14.9(8) . . . . ?
C11 C10 N2 C9 -179.2(5) . . . . ?
C11 C10 N3 C14 -0.9(7) . . . . ?
C11 C10 N3 Mn1 177.9(4) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C12 C13 C14 N3 1.0(8) . . . . ?
C12 C13 C14 N4 -177.0(5) . . . . ?
C13 C14 N3 C10 -0.3(7) . . . . ?
C13 C14 N3 Mn1 -179.1(4) . . . . ?
C13 C14 N4 C15 178.8(5) . . . . ?
C13 C14 N4 C16 13.0(8) . . . . ?
C16 C17 N5 C15 -1.3(6) . . . . ?
C16 C17 N5 C23 -178.2(5) . . . . ?
C17 C16 N4 C14 167.3(5) . . . . ?
C17 C16 N4 C15 0.9(6) . . . . ?
C18 C19 C20 C21 -0.7(11) . . . . ?
C18 C23 N5 C15 -120.6(6) . . . . ?
C18 C23 N5 C17 55.9(7) . . . . ?
C19 C18 C23 C22 -1.2(9) . . . . ?
C19 C18 C23 N5 179.6(5) . . . . ?
C19 C20 C21 C22 -0.3(10) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C21 C22 C23 C18 0.2(8) . . . . ?
C21 C22 C23 N5 179.4(5) . . . . ?
C22 C23 N5 C15 60.2(7) . . . . ?
C22 C23 N5 C17 -123.3(5) . . . . ?
C23 C18 C19 C20 1.5(10) . . . . ?
C24 C25 C26 C27 2.1(10) . . . . ?
C25 C24 C29 C28 1.2(8) . . . . ?
C25 C24 N6 C30 72.8(6) . . . . ?
C25 C24 N6 C32 -101.6(6) . . . . ?
C25 C26 C27 C28 -1.2(11) . . . . ?
C26 C27 C28 C29 0.3(10) . . . . ?
C27 C28 C29 C24 -0.3(9) . . . . ?
C29 C24 C25 C26 -2.1(8) . . . . ?
C29 C24 N6 C30 -108.1(6) . . . . ?
C29 C24 N6 C32 77.6(6) . . . . ?
C30 C31 N7 C32 -0.7(6) . . . . ?
C30 C31 N7 C33 169.2(5) . . . . ?
C31 C30 N6 C24 -174.9(4) . . . . ?
C31 C30 N6 C32 0.1(6) . . . . ?
C33 C34 C35 C36 1.8(8) . . . . ?
C34 C33 N7 C31 7.6(8) . . . . ?
C34 C33 N7 C32 177.1(4) . . . . ?
C34 C33 N8 C37 1.2(7) . . . . ?
C34 C33 N8 Mn1 -179.9(4) . . . . ?
C34 C35 C36 C37 -0.3(8) . . . . ?
C35 C36 C37 N8 -0.9(8) . . . . ?
C35 C36 C37 N9 -179.4(5) . . . . ?
C36 C37 N8 C33 0.5(7) . . . . ?
C36 C37 N8 Mn1 -178.3(4) . . . . ?
C36 C37 N9 C38 174.8(5) . . . . ?
C36 C37 N9 C39 6.8(8) . . . . ?
C39 C40 N10 C38 -0.7(6) . . . . ?
C39 C40 N10 C46 -172.8(5) . . . . ?
C40 C39 N9 C37 167.6(5) . . . . ?
C40 C39 N9 C38 -0.8(6) . . . . ?
C41 C42 C43 C44 0.0(10) . . . . ?
C41 C46 N10 C38 81.0(6) . . . . ?
C41 C46 N10 C40 -107.9(6) . . . . ?
C42 C41 C46 C45 -0.2(8) . . . . ?
C42 C41 C46 N10 -179.6(5) . . . . ?
C42 C43 C44 C45 -2.0(10) . . . . ?
C43 C44 C45 C46 3.0(9) . . . . ?
C44 C45 C46 C41 -1.9(8) . . . . ?
C44 C45 C46 N10 177.6(5) . . . . ?
C45 C46 N10 C38 -98.5(6) . . . . ?
C45 C46 N10 C40 72.6(7) . . . . ?
C46 C41 C42 C43 1.1(9) . . . . ?
Mn1 C9 N1 C1 10.9(8) . . . . ?
Mn1 C9 N1 C7 -165.8(4) . . . . ?
Mn1 C9 N2 C8 169.9(3) . . . . ?
Mn1 C9 N2 C10 1.3(5) . . . . ?
Mn1 C15 N4 C14 -0.1(5) . . . . ?
Mn1 C15 N4 C16 168.2(3) . . . . ?
Mn1 C15 N5 C17 -163.3(4) . . . . ?
Mn1 C15 N5 C23 13.5(8) . . . . ?
Mn1 C32 N6 C24 3.4(8) . . . . ?
Mn1 C32 N6 C30 -171.6(4) . . . . ?
Mn1 C32 N7 C31 174.7(3) . . . . ?
Mn1 C32 N7 C33 3.3(5) . . . . ?
Mn1 C38 N9 C37 5.7(5) . . . . ?
Mn1 C38 N9 C39 175.6(3) . . . . ?
Mn1 C38 N10 C40 -172.8(4) . . . . ?
Mn1 C38 N10 C46 -0.6(8) . . . . ?
N1 C1 C2 C3 179.2(5) . . . . ?
N1 C1 C6 C5 -179.8(4) . . . . ?
N1 C7 C8 N2 -0.1(6) . . . . ?
N1 C9 N2 C8 -1.3(5) . . . . ?
N1 C9 N2 C10 -169.9(4) . . . . ?
N2 C9 N1 C1 178.0(4) . . . . ?
N2 C9 N1 C7 1.2(5) . . . . ?
N2 C10 C11 C12 -179.9(5) . . . . ?
N2 C10 N3 C14 -179.9(4) . . . . ?
N2 C10 N3 Mn1 -1.1(5) . . . . ?
N3 C10 C11 C12 1.2(8) . . . . ?
N3 C10 N2 C8 -166.1(4) . . . . ?
N3 C10 N2 C9 -0.2(6) . . . . ?
N3 C14 N4 C15 0.6(6) . . . . ?
N3 C14 N4 C16 -165.3(5) . . . . ?
N4 C14 N3 C10 178.0(4) . . . . ?
N4 C14 N3 Mn1 -0.8(5) . . . . ?
N4 C15 N5 C17 1.7(5) . . . . ?
N4 C15 N5 C23 178.6(4) . . . . ?
N4 C16 C17 N5 0.2(6) . . . . ?
N5 C15 N4 C14 -170.0(4) . . . . ?
N5 C15 N4 C16 -1.6(5) . . . . ?
N6 C24 C25 C26 177.0(5) . . . . ?
N6 C24 C29 C28 -177.9(5) . . . . ?
N6 C30 C31 N7 0.4(5) . . . . ?
N6 C32 N7 C31 0.7(5) . . . . ?
N6 C32 N7 C33 -170.7(4) . . . . ?
N7 C32 N6 C24 174.5(4) . . . . ?
N7 C32 N6 C30 -0.5(5) . . . . ?
N7 C33 C34 C35 179.6(5) . . . . ?
N7 C33 N8 C37 179.5(4) . . . . ?
N7 C33 N8 Mn1 -1.6(5) . . . . ?
N8 C33 C34 C35 -2.3(8) . . . . ?
N8 C33 N7 C31 -170.6(4) . . . . ?
N8 C33 N7 C32 -1.2(6) . . . . ?
N8 C37 N9 C38 -3.9(5) . . . . ?
N8 C37 N9 C39 -171.8(4) . . . . ?
N9 C37 N8 C33 179.2(4) . . . . ?
N9 C37 N8 Mn1 0.4(5) . . . . ?
N9 C38 N10 C40 0.2(5) . . . . ?
N9 C38 N10 C46 172.5(4) . . . . ?
N9 C39 C40 N10 0.9(6) . . . . ?
N10 C38 N9 C37 -169.6(4) . . . . ?
N10 C38 N9 C39 0.3(5) . . . . ?

_olex2_date_sample_completion    2025-06-11
_olex2_date_sample_data_collection 2025-06-10
_olex2_date_sample_submission    2024-07-29
_olex2_exptl_crystal_mounting_method '150 um Mitegen loop'
_olex2_submission_original_sample_id MCR_05_036
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.038
_oxdiff_exptl_absorpt_empirical_full_min 0.957
