# 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_jz57_0m_02122020_a
_database_code_depnum_ccdc_archive 'CCDC 2215553'
loop_
_audit_author_name
_audit_author_address
'Joseph Zadrozny'
;Colorado State University
United States of America
;
_audit_update_record             
;
2023-11-11 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H42 Mn N8, 2(F6 P)'
_chemical_formula_sum            'C18 H42 F12 Mn N8 P2'
_chemical_formula_weight         715.48
_chemical_melting_point          ?
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'
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'
H H 0.0000 0.0000 '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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   9.7469(4)
_cell_length_b                   9.7469(4)
_cell_length_c                   16.8886(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1389.50(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8994.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            154430
_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         31.494
_diffrn_reflns_theta_min         2.412
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1433
_reflns_number_total             1560
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.3513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N007(H007)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C009(H00C,H00D), C00A(H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn01 Mn 0.333333 0.666667 0.250000 0.01226(8) Uani 1 6 d S T P . .
P002 P 1.000000 1.000000 0.500000 0.01359(11) Uani 1 6 d S T P . .
P003 P 0.666667 1.333333 0.250000 0.01737(12) Uani 1 6 d S T P . .
F004 F 0.88747(7) 0.85068(7) 0.44546(3) 0.02379(13) Uani 1 1 d . . . . .
F005 F 0.53171(7) 1.19907(7) 0.30441(4) 0.02918(15) Uani 1 1 d . . . . .
N006 N 0.333333 0.666667 0.41873(7) 0.0146(2) Uani 1 3 d S T P . .
N007 N 0.56760(8) 0.88992(8) 0.30885(4) 0.01566(14) Uani 1 1 d . . . . .
H007 H 0.585140 0.984510 0.277609 0.019 Uiso 1 1 calc R U . . .
C008 C 0.49246(10) 0.78626(10) 0.44512(5) 0.01743(15) Uani 1 1 d . . . . .
H00A H 0.563191 0.740632 0.443854 0.021 Uiso 1 1 calc R U . . .
H00B H 0.487265 0.817151 0.500398 0.021 Uiso 1 1 calc R U . . .
C009 C 0.55978(10) 0.93146(10) 0.39248(5) 0.01845(16) Uani 1 1 d . . . . .
H00C H 0.492464 0.980716 0.396314 0.022 Uiso 1 1 calc R U . . .
H00D H 0.667413 1.009777 0.410976 0.022 Uiso 1 1 calc R U . . .
C00A C 0.70824(10) 0.87456(11) 0.29313(5) 0.01900(16) Uani 1 1 d . . . . .
H00E H 0.705638 0.790300 0.326932 0.023 Uiso 1 1 calc R U . . .
H00F H 0.805788 0.975403 0.305620 0.023 Uiso 1 1 calc R U . . .


_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
Mn01 N007 2.4429(7) . ?
Mn01 N007 2.4429(7) 6_565 ?
Mn01 N007 2.4429(7) 4_665 ?
Mn01 N007 2.4430(7) 5 ?
Mn01 N007 2.4430(7) 2_665 ?
Mn01 N007 2.4429(7) 3_565 ?
P002 F004 1.6042(5) . ?
P002 F004 1.6042(5) 8_566 ?
P002 F004 1.6042(5) 2_765 ?
P002 F004 1.6042(5) 7_776 ?
P002 F004 1.6042(5) 3_675 ?
P002 F004 1.6042(5) 9_656 ?
P003 F005 1.6018(6) . ?
P003 F005 1.6019(6) 3_575 ?
P003 F005 1.6019(6) 6_575 ?
P003 F005 1.6019(6) 5 ?
P003 F005 1.6019(6) 2_775 ?
P003 F005 1.6019(6) 4_775 ?
N006 C008 1.4680(9) 2_665 ?
N006 C008 1.4679(9) . ?
N006 C008 1.4680(9) 3_565 ?
N007 H007 1.0000 . ?
N007 C009 1.4817(11) . ?
N007 C00A 1.4756(11) . ?
C008 H00A 0.9900 . ?
C008 H00B 0.9900 . ?
C008 C009 1.5151(12) . ?
C009 H00C 0.9900 . ?
C009 H00D 0.9900 . ?
C00A C00A 1.5104(17) 6_565 ?
C00A H00E 0.9900 . ?
C00A H00F 0.9900 . ?

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
N007 Mn01 N007 79.04(3) . 5 ?
N007 Mn01 N007 175.64(3) 2_665 6_565 ?
N007 Mn01 N007 104.578(19) 2_665 3_565 ?
N007 Mn01 N007 104.579(19) . 2_665 ?
N007 Mn01 N007 104.579(19) . 3_565 ?
N007 Mn01 N007 71.92(3) 5 2_665 ?
N007 Mn01 N007 104.578(19) 5 6_565 ?
N007 Mn01 N007 175.64(3) . 4_665 ?
N007 Mn01 N007 104.579(19) 4_665 6_565 ?
N007 Mn01 N007 104.577(19) 5 4_665 ?
N007 Mn01 N007 175.64(3) 5 3_565 ?
N007 Mn01 N007 79.04(3) 2_665 4_665 ?
N007 Mn01 N007 71.92(3) 4_665 3_565 ?
N007 Mn01 N007 71.92(3) . 6_565 ?
N007 Mn01 N007 79.04(3) 6_565 3_565 ?
F004 P002 F004 180.00(3) . 7_776 ?
F004 P002 F004 90.31(3) 3_675 2_765 ?
F004 P002 F004 89.69(3) 3_675 8_566 ?
F004 P002 F004 89.69(3) . 9_656 ?
F004 P002 F004 90.31(3) 7_776 8_566 ?
F004 P002 F004 90.31(3) 7_776 9_656 ?
F004 P002 F004 89.69(3) 9_656 2_765 ?
F004 P002 F004 90.31(3) . 3_675 ?
F004 P002 F004 89.69(3) . 8_566 ?
F004 P002 F004 89.69(3) 7_776 3_675 ?
F004 P002 F004 90.31(3) 9_656 8_566 ?
F004 P002 F004 180.00(3) 9_656 3_675 ?
F004 P002 F004 180.0 2_765 8_566 ?
F004 P002 F004 89.69(3) 7_776 2_765 ?
F004 P002 F004 90.31(3) . 2_765 ?
F005 P003 F005 89.93(5) . 5 ?
F005 P003 F005 90.37(4) 4_775 6_575 ?
F005 P003 F005 89.34(5) 4_775 3_575 ?
F005 P003 F005 90.37(4) . 2_775 ?
F005 P003 F005 179.58(5) 5 3_575 ?
F005 P003 F005 89.34(5) 5 2_775 ?
F005 P003 F005 179.58(5) 2_775 6_575 ?
F005 P003 F005 179.58(5) . 4_775 ?
F005 P003 F005 90.37(4) . 3_575 ?
F005 P003 F005 90.37(4) 5 4_775 ?
F005 P003 F005 90.37(4) 2_775 3_575 ?
F005 P003 F005 89.34(5) . 6_575 ?
F005 P003 F005 89.93(5) 6_575 3_575 ?
F005 P003 F005 90.37(4) 5 6_575 ?
F005 P003 F005 89.93(5) 2_775 4_775 ?
C008 N006 C008 111.21(5) 2_665 . ?
C008 N006 C008 111.21(5) 2_665 3_565 ?
C008 N006 C008 111.21(5) . 3_565 ?
Mn01 N007 H007 105.0 . . ?
C009 N007 Mn01 118.58(5) . . ?
C009 N007 H007 105.0 . . ?
C00A N007 Mn01 109.78(5) . . ?
C00A N007 H007 105.0 . . ?
C00A N007 C009 112.12(7) . . ?
N006 C008 H00A 109.5 . . ?
N006 C008 H00B 109.5 . . ?
N006 C008 C009 110.84(7) . . ?
H00A C008 H00B 108.1 . . ?
C009 C008 H00A 109.5 . . ?
C009 C008 H00B 109.5 . . ?
N007 C009 C008 111.19(7) . . ?
N007 C009 H00C 109.4 . . ?
N007 C009 H00D 109.4 . . ?
C008 C009 H00C 109.4 . . ?
C008 C009 H00D 109.4 . . ?
H00C C009 H00D 108.0 . . ?
N007 C00A C00A 108.83(6) . 6_565 ?
N007 C00A H00E 109.9 . . ?
N007 C00A H00F 109.9 . . ?
C00A C00A H00E 109.9 6_565 . ?
C00A C00A H00F 109.9 6_565 . ?
H00E C00A H00F 108.3 . . ?

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
Mn01 N007 C009 C008 48.59(8) . . . . ?
Mn01 N007 C00A C00A 46.47(9) . . . 6_565 ?
N006 C008 C009 N007 -58.39(9) . . . . ?
C008 N006 C008 C009 156.45(8) 3_565 . . . ?
C008 N006 C008 C009 -79.02(11) 2_665 . . . ?
C009 N007 C00A C00A -179.51(8) . . . 6_565 ?
C00A N007 C009 C008 -81.01(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Zadrozny_SD-1-37
_database_code_depnum_ccdc_archive 'CCDC 2380186'
loop_
_audit_author_name
_audit_author_address
'Srikanth Dasari'
;The Ohio State University 
United States of America
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H34 Mn N4 O4, 2(F6 P)'
_chemical_formula_sum            'C24 H34 F12 Mn N4 O4 P2'
_chemical_formula_weight         787.43
_chemical_melting_point          ?
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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7907(8)
_cell_length_b                   16.4512(13)
_cell_length_c                   19.0904(17)
_cell_angle_alpha                87.804(3)
_cell_angle_beta                 89.891(3)
_cell_angle_gamma                89.806(2)
_cell_volume                     3072.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.128
_cell_measurement_theta_min      2.425
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.7393.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.0210
-1.00 1.00 0.00 0.0280
0.00 1.00 -1.00 0.0310
0.00 -1.00 1.00 0.0270
0.00 -1.00 0.00 0.0180
0.00 1.00 0.00 0.0410
0.00 1.00 1.00 0.0410
0.00 0.00 -1.00 0.0140
0.00 0.00 1.00 0.0270
1.00 0.00 0.00 0.0190

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11300
_reflns_number_total             12616
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+2.6902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0857
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6823(6)
 0.3177(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F23C) = Uanis(F20C)
Uanis(F22C) = Uanis(F19C)
4. Rigid body (RIGU) restrains
 P4, P4B, F19, F19B, F19C, F20, F20B, F20C, F21, F21B, F22, F22B, F22C, F23,
 F23B, F23C, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(P4)+Sof(P4B)+Sof(F19)+Sof(F20)+Sof(F21)+Sof(F21B)+Sof(F22)+Sof(F23)]+1*
 [Sof(F19B)+Sof(F20B)+Sof(F22B)+Sof(F23B)]+1*[Sof(F19C)+Sof(F20C)+Sof(F22C)+
 Sof(F23C)]=1 with esd of 0
 Sof(P4B)=Sof(F21B)=1-FVAR(1)
 Sof(P4)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=FVAR(1)
 Sof(F19B)=Sof(F20B)=Sof(F22B)=Sof(F23B)=FVAR(2)
 Sof(F19C)=Sof(F20C)=Sof(F22C)=Sof(F23C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C1'(H1'A,
 H1'B), C12'(H12C,H12D), C13'(H13C,H13D), C14'(H14C,H14D), C15'(H15C,H15D),
 C16'(H16C,H16D), C17'(H17C,H17D), C18'(H18C,H18D), C19'(H19C,H19D), C20'(H20C,
 H20D), C21'(H21C,H21D), C22'(H22C,H22D), C23'(H23C,H23D), C24'(H24C,H24D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C3'(H3'), C4'(H4'),
 C5'(H5'), C8'(H8'), C9'(H9'), C10'(H10')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Mn1 Mn 0.81591(4) 0.45746(2) 0.73875(2) 0.01821(9) Uani 1 1 d . . . . .
O1 O 0.9027(2) 0.58156(12) 0.68333(10) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.8199(2) 0.32287(11) 0.70405(10) 0.0240(4) Uani 1 1 d . . . . .
O3 O 1.0654(2) 0.45662(12) 0.72455(11) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.6440(2) 0.37989(12) 0.79927(10) 0.0246(4) Uani 1 1 d . . . . .
N1 N 0.7672(2) 0.45490(14) 0.61112(12) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.6296(2) 0.53788(14) 0.71451(12) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.7638(2) 0.52781(14) 0.83480(12) 0.0203(5) Uani 1 1 d . . . . .
N4 N 0.9257(2) 0.39074(14) 0.83686(12) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.6295(3) 0.48947(18) 0.59592(15) 0.0245(6) Uani 1 1 d . . . . .
H1A H 0.563867 0.444153 0.592388 0.029 Uiso 1 1 calc R U . . .
H1B H 0.632208 0.519025 0.549784 0.029 Uiso 1 1 calc R U . . .
C2 C 0.5777(3) 0.54654(17) 0.64993(15) 0.0211(6) Uani 1 1 d . . . . .
C3 C 0.4754(3) 0.60349(18) 0.63357(16) 0.0249(6) Uani 1 1 d . . . . .
H3 H 0.440991 0.609559 0.587168 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4250(3) 0.65110(17) 0.68636(16) 0.0265(6) Uani 1 1 d . . . . .
H4 H 0.354450 0.689623 0.676543 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4779(3) 0.64213(17) 0.75304(16) 0.0256(6) Uani 1 1 d . . . . .
H5 H 0.444279 0.673926 0.789877 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5820(3) 0.58521(16) 0.76516(15) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.6491(3) 0.57377(16) 0.83475(15) 0.0219(6) Uani 1 1 d . . . . .
C8 C 0.5978(3) 0.60535(19) 0.89596(17) 0.0309(7) Uani 1 1 d . . . . .
H8 H 0.518190 0.638530 0.895034 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6655(4) 0.5873(2) 0.95856(16) 0.0341(7) Uani 1 1 d . . . . .
H9 H 0.634015 0.609284 1.000996 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7785(3) 0.53748(19) 0.95860(16) 0.0291(7) Uani 1 1 d . . . . .
H10 H 0.824198 0.523335 1.001227 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8251(3) 0.50800(17) 0.89560(14) 0.0233(6) Uani 1 1 d . . . . .
C12 C 0.9471(3) 0.45236(17) 0.89012(14) 0.0234(6) Uani 1 1 d . . . . .
H12A H 1.028875 0.485045 0.877502 0.028 Uiso 1 1 calc R U . . .
H12B H 0.964039 0.424606 0.936237 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8738(3) 0.50630(18) 0.57713(15) 0.0251(6) Uani 1 1 d . . . . .
H13A H 0.853379 0.513148 0.526471 0.030 Uiso 1 1 calc R U . . .
H13B H 0.963173 0.478322 0.581974 0.030 Uiso 1 1 calc R U . . .
C14 C 0.8837(3) 0.58898(18) 0.60813(14) 0.0247(6) Uani 1 1 d . . . . .
H14A H 0.961454 0.619080 0.586578 0.030 Uiso 1 1 calc R U . . .
H14B H 0.799165 0.620277 0.597579 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7798(3) 0.37147(17) 0.58515(15) 0.0259(6) Uani 1 1 d . . . . .
H15A H 0.818473 0.373817 0.537156 0.031 Uiso 1 1 calc R U . . .
H15B H 0.688352 0.346205 0.583201 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8713(3) 0.32068(18) 0.63303(15) 0.0258(6) Uani 1 1 d . . . . .
H16A H 0.873358 0.263845 0.617773 0.031 Uiso 1 1 calc R U . . .
H16B H 0.965522 0.342250 0.630927 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0392(3) 0.59861(18) 0.70612(16) 0.0265(6) Uani 1 1 d . . . . .
H17A H 1.038254 0.609937 0.756680 0.032 Uiso 1 1 calc R U . . .
H17B H 1.074032 0.647508 0.680145 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1314(3) 0.52772(19) 0.69368(17) 0.0299(7) Uani 1 1 d . . . . .
H18A H 1.145309 0.521428 0.642789 0.036 Uiso 1 1 calc R U . . .
H18B H 1.221434 0.535878 0.715798 0.036 Uiso 1 1 calc R U . . .
C19 C 0.7015(3) 0.27319(17) 0.71832(16) 0.0266(6) Uani 1 1 d . . . . .
H19A H 0.725682 0.227590 0.751384 0.032 Uiso 1 1 calc R U . . .
H19B H 0.668296 0.250145 0.674362 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5903(3) 0.32513(17) 0.74998(15) 0.0246(6) Uani 1 1 d . . . . .
H20A H 0.543095 0.356708 0.712001 0.030 Uiso 1 1 calc R U . . .
H20B H 0.522191 0.289234 0.773721 0.030 Uiso 1 1 calc R U . . .
C21 C 1.1481(3) 0.41569(18) 0.77714(15) 0.0266(6) Uani 1 1 d . . . . .
H21A H 1.184307 0.455244 0.810147 0.032 Uiso 1 1 calc R U . . .
H21B H 1.226021 0.387931 0.755058 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0585(3) 0.35487(18) 0.81518(16) 0.0276(6) Uani 1 1 d . . . . .
H22A H 1.040764 0.308992 0.784411 0.033 Uiso 1 1 calc R U . . .
H22B H 1.106987 0.332998 0.857326 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6882(3) 0.34373(18) 0.86543(15) 0.0283(6) Uani 1 1 d . . . . .
H23A H 0.635181 0.293578 0.875854 0.034 Uiso 1 1 calc R U . . .
H23B H 0.669801 0.382003 0.903117 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8387(3) 0.32313(17) 0.86471(15) 0.0283(6) Uani 1 1 d . . . . .
H24A H 0.868034 0.308111 0.913102 0.034 Uiso 1 1 calc R U . . .
H24B H 0.852996 0.275142 0.835796 0.034 Uiso 1 1 calc R U . . .
Mn1' Mn 0.66705(4) 0.95732(2) 0.73745(2) 0.01886(9) Uani 1 1 d . . . . .
O1' O 0.8197(2) 0.87548(12) 0.80875(10) 0.0272(4) Uani 1 1 d . . . . .
O2' O 0.4362(2) 0.93981(12) 0.70819(11) 0.0254(4) Uani 1 1 d . . . . .
O3' O 0.7005(2) 0.82089(12) 0.69317(11) 0.0297(5) Uani 1 1 d . . . . .
O4' O 0.5691(2) 1.08218(12) 0.69535(10) 0.0234(4) Uani 1 1 d . . . . .
N1' N 0.6801(3) 0.95802(14) 0.60935(12) 0.0231(5) Uani 1 1 d . . . . .
N2' N 0.8569(2) 1.02497(14) 0.70340(12) 0.0213(5) Uani 1 1 d . . . . .
N3' N 0.7410(2) 1.03224(14) 0.82824(12) 0.0218(5) Uani 1 1 d . . . . .
N4' N 0.5419(2) 0.91441(14) 0.84318(12) 0.0235(5) Uani 1 1 d . . . . .
C1' C 0.8251(3) 0.96796(18) 0.59007(15) 0.0265(6) Uani 1 1 d . . . . .
H1'A H 0.831427 0.988017 0.540619 0.032 Uiso 1 1 calc R U . . .
H1'B H 0.871205 0.914348 0.593972 0.032 Uiso 1 1 calc R U . . .
C2' C 0.8971(3) 1.02604(17) 0.63563(15) 0.0232(6) Uani 1 1 d . . . . .
C3' C 0.9993(3) 1.07717(18) 0.61049(16) 0.0270(6) Uani 1 1 d . . . . .
H3' H 1.025947 1.077375 0.562616 0.032 Uiso 1 1 calc R U . . .
C4' C 1.0615(3) 1.12780(18) 0.65647(17) 0.0291(7) Uani 1 1 d . . . . .
H4' H 1.132748 1.162965 0.640544 0.035 Uiso 1 1 calc R U . . .
C5' C 1.0202(3) 1.12748(18) 0.72592(17) 0.0281(6) Uani 1 1 d . . . . .
H5' H 1.062751 1.162202 0.757911 0.034 Uiso 1 1 calc R U . . .
C6' C 0.9159(3) 1.07581(16) 0.74812(16) 0.0224(6) Uani 1 1 d . . . . .
C7' C 0.8598(3) 1.07291(17) 0.82035(16) 0.0241(6) Uani 1 1 d . . . . .
C8' C 0.9253(3) 1.10649(19) 0.87629(17) 0.0319(7) Uani 1 1 d . . . . .
H8' H 1.009330 1.134489 0.869740 0.038 Uiso 1 1 calc R U . . .
C9' C 0.8661(4) 1.0986(2) 0.94208(18) 0.0370(8) Uani 1 1 d . . . . .
H9' H 0.907457 1.123064 0.980956 0.044 Uiso 1 1 calc R U . . .
C10' C 0.7468(4) 1.0549(2) 0.95100(17) 0.0343(7) Uani 1 1 d . . . . .
H10' H 0.706557 1.047599 0.996101 0.041 Uiso 1 1 calc R U . . .
C11' C 0.6868(3) 1.02200(17) 0.89265(15) 0.0254(6) Uani 1 1 d . . . . .
C12' C 0.5566(3) 0.97461(18) 0.89809(15) 0.0268(6) Uani 1 1 d . . . . .
H12C H 0.552706 0.945958 0.944603 0.032 Uiso 1 1 calc R U . . .
H12D H 0.478548 1.012985 0.895005 0.032 Uiso 1 1 calc R U . . .
C13' C 0.6254(3) 0.88014(18) 0.58430(16) 0.0302(7) Uani 1 1 d . . . . .
H13C H 0.638972 0.878453 0.532968 0.036 Uiso 1 1 calc R U . . .
H13D H 0.526019 0.877748 0.593697 0.036 Uiso 1 1 calc R U . . .
C14' C 0.7599(3) 0.84080(19) 0.87206(17) 0.0314(7) Uani 1 1 d . . . . .
H14C H 0.783058 0.874852 0.911975 0.038 Uiso 1 1 calc R U . . .
H14D H 0.798154 0.785734 0.881715 0.038 Uiso 1 1 calc R U . . .
C15' C 0.5961(3) 1.02498(18) 0.57944(15) 0.0267(6) Uani 1 1 d . . . . .
H15C H 0.500553 1.006126 0.575594 0.032 Uiso 1 1 calc R U . . .
H15D H 0.629229 1.039247 0.531530 0.032 Uiso 1 1 calc R U . . .
C16' C 0.3771(3) 0.87707(18) 0.75391(16) 0.0292(7) Uani 1 1 d . . . . .
H16C H 0.423648 0.824480 0.746895 0.035 Uiso 1 1 calc R U . . .
H16D H 0.279002 0.870687 0.743017 0.035 Uiso 1 1 calc R U . . .
C17' C 0.8940(3) 0.81898(19) 0.76737(17) 0.0319(7) Uani 1 1 d . . . . .
H17C H 0.952596 0.784056 0.798284 0.038 Uiso 1 1 calc R U . . .
H17D H 0.953753 0.849178 0.733611 0.038 Uiso 1 1 calc R U . . .
C18' C 0.7973(4) 0.76736(19) 0.72869(18) 0.0336(7) Uani 1 1 d . . . . .
H18C H 0.847454 0.735002 0.694275 0.040 Uiso 1 1 calc R U . . .
H18D H 0.749149 0.729477 0.761769 0.040 Uiso 1 1 calc R U . . .
C19' C 0.3514(3) 1.01048(18) 0.69532(16) 0.0280(6) Uani 1 1 d . . . . .
H19C H 0.266152 1.005210 0.723043 0.034 Uiso 1 1 calc R U . . .
H19D H 0.326781 1.015200 0.645057 0.034 Uiso 1 1 calc R U . . .
C20' C 0.4276(3) 1.08488(19) 0.71564(16) 0.0279(6) Uani 1 1 d . . . . .
H20C H 0.384078 1.133584 0.693136 0.033 Uiso 1 1 calc R U . . .
H20D H 0.421430 1.089997 0.767057 0.033 Uiso 1 1 calc R U . . .
C21' C 0.6932(3) 0.80751(18) 0.61901(16) 0.0310(7) Uani 1 1 d . . . . .
H21C H 0.639725 0.757838 0.610658 0.037 Uiso 1 1 calc R U . . .
H21D H 0.786067 0.800317 0.599604 0.037 Uiso 1 1 calc R U . . .
C22' C 0.6063(3) 0.83545(18) 0.86525(17) 0.0295(7) Uani 1 1 d . . . . .
H22C H 0.583776 0.794409 0.830511 0.035 Uiso 1 1 calc R U . . .
H22D H 0.567145 0.816735 0.910909 0.035 Uiso 1 1 calc R U . . .
C23' C 0.5984(3) 1.10048(18) 0.62243(14) 0.0239(6) Uani 1 1 d . . . . .
H23C H 0.689567 1.126119 0.618249 0.029 Uiso 1 1 calc R U . . .
H23D H 0.530110 1.139957 0.603481 0.029 Uiso 1 1 calc R U . . .
C24' C 0.3939(3) 0.90136(19) 0.82865(16) 0.0283(6) Uani 1 1 d . . . . .
H24C H 0.342104 0.952023 0.836351 0.034 Uiso 1 1 calc R U . . .
H24D H 0.357633 0.858090 0.860936 0.034 Uiso 1 1 calc R U . . .
P1 P 0.69599(8) 0.68274(5) 0.42149(4) 0.02412(16) Uani 1 1 d . . . . .
F1 F 0.54979(19) 0.70889(12) 0.39128(11) 0.0403(5) Uani 1 1 d . . . . .
F2 F 0.7661(2) 0.70560(11) 0.34757(9) 0.0367(4) Uani 1 1 d . . . . .
F3 F 0.6727(2) 0.59253(11) 0.39677(14) 0.0584(7) Uani 1 1 d . . . . .
F4 F 0.8416(2) 0.65605(15) 0.45202(11) 0.0527(6) Uani 1 1 d . . . . .
F5 F 0.6259(2) 0.65967(13) 0.49514(11) 0.0489(6) Uani 1 1 d . . . . .
F6 F 0.7180(2) 0.77295(12) 0.44566(10) 0.0421(5) Uani 1 1 d . . . . .
P2 P 1.16778(8) 0.68661(5) 0.89284(4) 0.02451(16) Uani 1 1 d . . . . .
F7 F 1.1124(2) 0.77202(12) 0.91713(11) 0.0434(5) Uani 1 1 d . . . . .
F8 F 1.01561(19) 0.66162(12) 0.87160(10) 0.0368(4) Uani 1 1 d . . . . .
F9 F 1.1913(2) 0.72484(11) 0.81543(9) 0.0369(4) Uani 1 1 d . . . . .
F10 F 1.2239(2) 0.60089(11) 0.86687(11) 0.0397(5) Uani 1 1 d . . . . .
F11 F 1.3199(2) 0.71217(12) 0.91247(11) 0.0420(5) Uani 1 1 d . . . . .
F12 F 1.1463(3) 0.64726(15) 0.96897(10) 0.0583(6) Uani 1 1 d . . . . .
P3 P 0.16563(8) 0.80865(5) 0.56557(4) 0.02394(16) Uani 1 1 d . . . . .
F13 F 0.1440(2) 0.90528(11) 0.55974(11) 0.0452(5) Uani 1 1 d . . . . .
F14 F 0.0193(2) 0.79658(15) 0.53225(14) 0.0625(7) Uani 1 1 d . . . . .
F15 F 0.2319(3) 0.81050(12) 0.48973(10) 0.0509(6) Uani 1 1 d . . . . .
F16 F 0.1863(2) 0.71180(10) 0.57185(9) 0.0339(4) Uani 1 1 d . . . . .
F17 F 0.3097(2) 0.82059(13) 0.59992(13) 0.0545(6) Uani 1 1 d . . . . .
F18 F 0.0963(3) 0.80655(14) 0.64130(12) 0.0632(7) Uani 1 1 d . . . . .
P4 P 0.6652(12) 0.7990(5) 1.0924(5) 0.0248(10) Uani 0.574(3) 1 d . . P A 1
P4B P 0.6687(17) 0.8126(7) 1.0990(7) 0.0278(15) Uani 0.426(3) 1 d . . P A 2
F19 F 0.6806(7) 0.8895(5) 1.0568(4) 0.054(2) Uani 0.574(3) 1 d . . P A 1
F19B F 0.6157(10) 0.8410(8) 1.0274(4) 0.062(2) Uani 0.310(3) 1 d . . P A 3
F19C F 0.651(4) 0.884(3) 1.042(2) 0.029(3) Uani 0.116(3) 1 d . . P A 4
F20 F 0.5738(6) 0.7744(4) 1.0261(2) 0.0548(16) Uani 0.574(3) 1 d . . P A 1
F20B F 0.6251(9) 0.7221(5) 1.0879(6) 0.042(2) Uani 0.310(3) 1 d . . P A 3
F20C F 0.598(2) 0.7512(13) 1.0429(15) 0.027(3) Uani 0.116(3) 1 d . . P A 4
F21 F 0.8004(8) 0.7723(4) 1.0529(4) 0.0411(16) Uani 0.574(3) 1 d . . P A 1
F21B F 0.8188(11) 0.7927(6) 1.0687(6) 0.0356(18) Uani 0.426(3) 1 d . . P A 2
F22 F 0.6463(4) 0.7093(3) 1.1237(3) 0.0340(10) Uani 0.574(3) 1 d . . P A 1
F22B F 0.7232(8) 0.7814(6) 1.1783(4) 0.0363(17) Uani 0.310(3) 1 d . . P A 3
F22C F 0.675(2) 0.7361(12) 1.1494(10) 0.029(3) Uani 0.116(3) 1 d . . P A 4
F23 F 0.7510(4) 0.8231(4) 1.1577(2) 0.0426(11) Uani 0.574(3) 1 d . . P A 1
F23B F 0.7187(8) 0.9032(4) 1.1177(7) 0.047(2) Uani 0.310(3) 1 d . . P A 3
F23C F 0.7370(19) 0.8730(16) 1.1481(11) 0.027(3) Uani 0.116(3) 1 d . . P A 4
F24 F 0.52552(18) 0.82951(11) 1.13159(10) 0.0316(4) Uani 1 1 d . . . . .


_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
Mn1 O1 2.419(2) . ?
Mn1 O2 2.3355(19) . ?
Mn1 O3 2.457(2) . ?
Mn1 O4 2.386(2) . ?
Mn1 N1 2.485(2) . ?
Mn1 N2 2.287(2) . ?
Mn1 N3 2.262(2) . ?
Mn1 N4 2.389(2) . ?
O1 C14 1.448(3) . ?
O1 C17 1.438(3) . ?
O2 C16 1.447(3) . ?
O2 C19 1.440(3) . ?
O3 C18 1.444(3) . ?
O3 C21 1.437(3) . ?
O4 C20 1.429(3) . ?
O4 C23 1.442(3) . ?
N1 C1 1.487(4) . ?
N1 C13 1.479(4) . ?
N1 C15 1.482(4) . ?
N2 C2 1.337(4) . ?
N2 C6 1.346(4) . ?
N3 C7 1.352(4) . ?
N3 C11 1.337(4) . ?
N4 C12 1.479(4) . ?
N4 C22 1.491(4) . ?
N4 C24 1.485(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(4) . ?
C2 C3 1.396(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 C7 1.488(4) . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 C12 1.508(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.508(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.498(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.498(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.510(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Mn1' O1' 2.399(2) . ?
Mn1' O2' 2.350(2) . ?
Mn1' O3' 2.449(2) . ?
Mn1' O4' 2.377(2) . ?
Mn1' N1' 2.448(2) . ?
Mn1' N2' 2.252(2) . ?
Mn1' N3' 2.285(2) . ?
Mn1' N4' 2.441(2) . ?
O1' C14' 1.441(4) . ?
O1' C17' 1.438(4) . ?
O2' C16' 1.447(3) . ?
O2' C19' 1.440(3) . ?
O3' C18' 1.443(4) . ?
O3' C21' 1.443(4) . ?
O4' C20' 1.439(4) . ?
O4' C23' 1.441(3) . ?
N1' C1' 1.474(4) . ?
N1' C13' 1.486(3) . ?
N1' C15' 1.471(4) . ?
N2' C2' 1.351(4) . ?
N2' C6' 1.350(4) . ?
N3' C7' 1.349(4) . ?
N3' C11' 1.343(4) . ?
N4' C12' 1.477(4) . ?
N4' C22' 1.488(4) . ?
N4' C24' 1.494(4) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' C2' 1.496(4) . ?
C2' C3' 1.382(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.377(4) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.385(4) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.386(4) . ?
C6' C7' 1.482(4) . ?
C7' C8' 1.381(4) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.384(5) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.379(5) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.389(4) . ?
C11' C12' 1.498(4) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C13' C21' 1.497(4) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C14' C22' 1.513(5) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C15' C23' 1.515(4) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C16' C24' 1.506(4) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C17' C18' 1.490(5) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C19' C20' 1.500(4) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
P1 F1 1.596(2) . ?
P1 F2 1.6003(19) . ?
P1 F3 1.592(2) . ?
P1 F4 1.595(2) . ?
P1 F5 1.596(2) . ?
P1 F6 1.5864(19) . ?
P2 F7 1.590(2) . ?
P2 F8 1.604(2) . ?
P2 F9 1.6002(18) . ?
P2 F10 1.607(2) . ?
P2 F11 1.598(2) . ?
P2 F12 1.582(2) . ?
P3 F13 1.603(2) . ?
P3 F14 1.585(2) . ?
P3 F15 1.585(2) . ?
P3 F16 1.6054(18) . ?
P3 F17 1.573(2) . ?
P3 F18 1.595(2) . ?
P4 F19 1.619(12) . ?
P4 F20 1.617(10) . ?
P4 F21 1.590(12) . ?
P4 F22 1.582(9) . ?
P4 F23 1.569(10) . ?
P4 F24 1.644(11) . ?
P4B F19B 1.519(17) . ?
P4B F19C 1.58(4) . ?
P4B F20B 1.572(13) . ?
P4B F20C 1.66(2) . ?
P4B F21B 1.616(18) . ?
P4B F22B 1.667(16) . ?
P4B F22C 1.55(2) . ?
P4B F23B 1.623(13) . ?
P4B F23C 1.55(2) . ?
P4B F24 1.561(16) . ?

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
O1 Mn1 O3 66.98(7) . . ?
O1 Mn1 N1 71.66(7) . . ?
O2 Mn1 O1 131.67(7) . . ?
O2 Mn1 O3 86.94(7) . . ?
O2 Mn1 O4 69.58(7) . . ?
O2 Mn1 N1 70.89(7) . . ?
O2 Mn1 N4 78.73(8) . . ?
O3 Mn1 N1 94.81(7) . . ?
O4 Mn1 O1 152.64(7) . . ?
O4 Mn1 O3 138.63(7) . . ?
O4 Mn1 N1 108.00(7) . . ?
O4 Mn1 N4 73.56(8) . . ?
N2 Mn1 O1 73.78(8) . . ?
N2 Mn1 O2 120.01(8) . . ?
N2 Mn1 O3 140.74(8) . . ?
N2 Mn1 O4 80.23(8) . . ?
N2 Mn1 N1 71.27(8) . . ?
N2 Mn1 N4 139.57(9) . . ?
N3 Mn1 O1 89.06(7) . . ?
N3 Mn1 O2 138.83(8) . . ?
N3 Mn1 O3 108.39(8) . . ?
N3 Mn1 O4 74.41(8) . . ?
N3 Mn1 N1 141.26(8) . . ?
N3 Mn1 N2 71.16(9) . . ?
N3 Mn1 N4 72.45(8) . . ?
N4 Mn1 O1 122.59(8) . . ?
N4 Mn1 O3 68.61(8) . . ?
N4 Mn1 N1 146.19(8) . . ?
C14 O1 Mn1 115.17(15) . . ?
C17 O1 Mn1 111.56(16) . . ?
C17 O1 C14 114.3(2) . . ?
C16 O2 Mn1 109.15(15) . . ?
C19 O2 Mn1 118.26(16) . . ?
C19 O2 C16 115.0(2) . . ?
C18 O3 Mn1 118.96(17) . . ?
C21 O3 Mn1 119.15(17) . . ?
C21 O3 C18 112.5(2) . . ?
C20 O4 Mn1 106.39(16) . . ?
C20 O4 C23 116.0(2) . . ?
C23 O4 Mn1 114.00(16) . . ?
C1 N1 Mn1 110.25(16) . . ?
C13 N1 Mn1 105.22(16) . . ?
C13 N1 C1 110.3(2) . . ?
C13 N1 C15 108.6(2) . . ?
C15 N1 Mn1 111.31(17) . . ?
C15 N1 C1 111.0(2) . . ?
C2 N2 Mn1 122.07(19) . . ?
C2 N2 C6 119.2(2) . . ?
C6 N2 Mn1 118.28(18) . . ?
C7 N3 Mn1 119.16(18) . . ?
C11 N3 Mn1 119.26(19) . . ?
C11 N3 C7 119.4(2) . . ?
C12 N4 Mn1 107.34(16) . . ?
C12 N4 C22 110.7(2) . . ?
C12 N4 C24 111.2(2) . . ?
C22 N4 Mn1 110.41(17) . . ?
C24 N4 Mn1 109.71(17) . . ?
C24 N4 C22 107.5(2) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.3(2) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N2 C2 C1 117.2(2) . . ?
N2 C2 C3 121.8(3) . . ?
C3 C2 C1 121.0(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 122.3(3) . . ?
N2 C6 C7 115.6(2) . . ?
C5 C6 C7 122.1(3) . . ?
N3 C7 C6 114.8(2) . . ?
N3 C7 C8 121.6(3) . . ?
C8 C7 C6 123.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
N3 C11 C10 121.6(3) . . ?
N3 C11 C12 115.1(2) . . ?
C10 C11 C12 123.4(3) . . ?
N4 C12 C11 111.5(2) . . ?
N4 C12 H12A 109.3 . . ?
N4 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
N1 C13 C14 112.6(2) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
O1 C14 C13 110.8(2) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
N1 C15 C16 110.1(2) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
O2 C16 C15 109.2(2) . . ?
O2 C16 H16A 109.8 . . ?
O2 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
O1 C17 H17A 109.6 . . ?
O1 C17 H17B 109.6 . . ?
O1 C17 C18 110.4(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
O3 C18 C17 106.8(2) . . ?
O3 C18 H18A 110.4 . . ?
O3 C18 H18B 110.4 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O2 C19 H19A 109.9 . . ?
O2 C19 H19B 109.9 . . ?
O2 C19 C20 109.1(2) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
O4 C20 C19 112.0(2) . . ?
O4 C20 H20A 109.2 . . ?
O4 C20 H20B 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
O3 C21 H21A 110.3 . . ?
O3 C21 H21B 110.3 . . ?
O3 C21 C22 107.1(2) . . ?
H21A C21 H21B 108.5 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
N4 C22 C21 112.4(2) . . ?
N4 C22 H22A 109.1 . . ?
N4 C22 H22B 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
O4 C23 H23A 109.3 . . ?
O4 C23 H23B 109.3 . . ?
O4 C23 C24 111.7(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N4 C24 C23 113.5(2) . . ?
N4 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O1' Mn1' O3' 67.23(7) . . ?
O1' Mn1' N1' 121.11(8) . . ?
O1' Mn1' N4' 72.81(8) . . ?
O2' Mn1' O1' 131.50(7) . . ?
O2' Mn1' O3' 85.47(7) . . ?
O2' Mn1' O4' 69.25(7) . . ?
O2' Mn1' N1' 78.86(8) . . ?
O2' Mn1' N4' 71.34(8) . . ?
O4' Mn1' O1' 154.25(7) . . ?
O4' Mn1' O3' 136.64(7) . . ?
O4' Mn1' N1' 73.22(7) . . ?
O4' Mn1' N4' 107.30(8) . . ?
N1' Mn1' O3' 67.54(7) . . ?
N2' Mn1' O1' 84.82(8) . . ?
N2' Mn1' O2' 142.25(8) . . ?
N2' Mn1' O3' 104.01(8) . . ?
N2' Mn1' O4' 79.79(8) . . ?
N2' Mn1' N1' 71.75(8) . . ?
N2' Mn1' N3' 71.30(9) . . ?
N2' Mn1' N4' 140.98(8) . . ?
N3' Mn1' O1' 71.20(8) . . ?
N3' Mn1' O2' 124.25(8) . . ?
N3' Mn1' O3' 138.43(8) . . ?
N3' Mn1' O4' 84.29(7) . . ?
N3' Mn1' N1' 139.42(8) . . ?
N3' Mn1' N4' 71.37(8) . . ?
N4' Mn1' O3' 96.36(8) . . ?
N4' Mn1' N1' 147.27(8) . . ?
C14' O1' Mn1' 114.75(17) . . ?
C17' O1' Mn1' 111.21(17) . . ?
C17' O1' C14' 114.9(2) . . ?
C16' O2' Mn1' 109.50(16) . . ?
C19' O2' Mn1' 119.19(17) . . ?
C19' O2' C16' 115.1(2) . . ?
C18' O3' Mn1' 118.28(17) . . ?
C21' O3' Mn1' 120.53(17) . . ?
C21' O3' C18' 112.5(2) . . ?
C20' O4' Mn1' 109.28(17) . . ?
C20' O4' C23' 116.3(2) . . ?
C23' O4' Mn1' 113.14(16) . . ?
C1' N1' Mn1' 107.10(16) . . ?
C1' N1' C13' 111.0(2) . . ?
C13' N1' Mn1' 109.39(17) . . ?
C15' N1' Mn1' 109.55(16) . . ?
C15' N1' C1' 111.4(2) . . ?
C15' N1' C13' 108.3(2) . . ?
C2' N2' Mn1' 120.27(19) . . ?
C6' N2' Mn1' 119.03(19) . . ?
C6' N2' C2' 119.7(2) . . ?
C7' N3' Mn1' 118.12(19) . . ?
C11' N3' Mn1' 121.08(19) . . ?
C11' N3' C7' 119.1(3) . . ?
C12' N4' Mn1' 110.84(17) . . ?
C12' N4' C22' 111.0(2) . . ?
C12' N4' C24' 109.6(2) . . ?
C22' N4' Mn1' 104.18(17) . . ?
C22' N4' C24' 109.3(2) . . ?
C24' N4' Mn1' 111.85(17) . . ?
N1' C1' H1'A 109.1 . . ?
N1' C1' H1'B 109.1 . . ?
N1' C1' C2' 112.3(2) . . ?
H1'A C1' H1'B 107.9 . . ?
C2' C1' H1'A 109.1 . . ?
C2' C1' H1'B 109.1 . . ?
N2' C2' C1' 115.7(2) . . ?
N2' C2' C3' 121.9(3) . . ?
C3' C2' C1' 122.4(3) . . ?
C2' C3' H3' 120.8 . . ?
C4' C3' C2' 118.5(3) . . ?
C4' C3' H3' 120.8 . . ?
C3' C4' H4' 120.0 . . ?
C3' C4' C5' 120.0(3) . . ?
C5' C4' H4' 120.0 . . ?
C4' C5' H5' 120.4 . . ?
C4' C5' C6' 119.1(3) . . ?
C6' C5' H5' 120.4 . . ?
N2' C6' C5' 120.8(3) . . ?
N2' C6' C7' 115.5(2) . . ?
C5' C6' C7' 123.6(3) . . ?
N3' C7' C6' 114.9(2) . . ?
N3' C7' C8' 121.9(3) . . ?
C8' C7' C6' 123.2(3) . . ?
C7' C8' H8' 120.7 . . ?
C7' C8' C9' 118.7(3) . . ?
C9' C8' H8' 120.7 . . ?
C8' C9' H9' 120.1 . . ?
C10' C9' C8' 119.8(3) . . ?
C10' C9' H9' 120.1 . . ?
C9' C10' H10' 120.7 . . ?
C9' C10' C11' 118.6(3) . . ?
C11' C10' H10' 120.7 . . ?
N3' C11' C10' 121.8(3) . . ?
N3' C11' C12' 116.5(3) . . ?
C10' C11' C12' 121.7(3) . . ?
N4' C12' C11' 113.5(2) . . ?
N4' C12' H12C 108.9 . . ?
N4' C12' H12D 108.9 . . ?
C11' C12' H12C 108.9 . . ?
C11' C12' H12D 108.9 . . ?
H12C C12' H12D 107.7 . . ?
N1' C13' H13C 109.1 . . ?
N1' C13' H13D 109.1 . . ?
N1' C13' C21' 112.4(3) . . ?
H13C C13' H13D 107.9 . . ?
C21' C13' H13C 109.1 . . ?
C21' C13' H13D 109.1 . . ?
O1' C14' H14C 109.5 . . ?
O1' C14' H14D 109.5 . . ?
O1' C14' C22' 110.8(3) . . ?
H14C C14' H14D 108.1 . . ?
C22' C14' H14C 109.5 . . ?
C22' C14' H14D 109.5 . . ?
N1' C15' H15C 108.9 . . ?
N1' C15' H15D 108.9 . . ?
N1' C15' C23' 113.4(2) . . ?
H15C C15' H15D 107.7 . . ?
C23' C15' H15C 108.9 . . ?
C23' C15' H15D 108.9 . . ?
O2' C16' H16C 110.0 . . ?
O2' C16' H16D 110.0 . . ?
O2' C16' C24' 108.5(2) . . ?
H16C C16' H16D 108.4 . . ?
C24' C16' H16C 110.0 . . ?
C24' C16' H16D 110.0 . . ?
O1' C17' H17C 109.6 . . ?
O1' C17' H17D 109.6 . . ?
O1' C17' C18' 110.1(3) . . ?
H17C C17' H17D 108.2 . . ?
C18' C17' H17C 109.6 . . ?
C18' C17' H17D 109.6 . . ?
O3' C18' C17' 107.6(2) . . ?
O3' C18' H18C 110.2 . . ?
O3' C18' H18D 110.2 . . ?
C17' C18' H18C 110.2 . . ?
C17' C18' H18D 110.2 . . ?
H18C C18' H18D 108.5 . . ?
O2' C19' H19C 109.8 . . ?
O2' C19' H19D 109.8 . . ?
O2' C19' C20' 109.3(2) . . ?
H19C C19' H19D 108.3 . . ?
C20' C19' H19C 109.8 . . ?
C20' C19' H19D 109.8 . . ?
O4' C20' C19' 112.2(2) . . ?
O4' C20' H20C 109.2 . . ?
O4' C20' H20D 109.2 . . ?
C19' C20' H20C 109.2 . . ?
C19' C20' H20D 109.2 . . ?
H20C C20' H20D 107.9 . . ?
O3' C21' C13' 108.0(2) . . ?
O3' C21' H21C 110.1 . . ?
O3' C21' H21D 110.1 . . ?
C13' C21' H21C 110.1 . . ?
C13' C21' H21D 110.1 . . ?
H21C C21' H21D 108.4 . . ?
N4' C22' C14' 112.9(3) . . ?
N4' C22' H22C 109.0 . . ?
N4' C22' H22D 109.0 . . ?
C14' C22' H22C 109.0 . . ?
C14' C22' H22D 109.0 . . ?
H22C C22' H22D 107.8 . . ?
O4' C23' C15' 112.0(2) . . ?
O4' C23' H23C 109.2 . . ?
O4' C23' H23D 109.2 . . ?
C15' C23' H23C 109.2 . . ?
C15' C23' H23D 109.2 . . ?
H23C C23' H23D 107.9 . . ?
N4' C24' C16' 109.3(2) . . ?
N4' C24' H24C 109.8 . . ?
N4' C24' H24D 109.8 . . ?
C16' C24' H24C 109.8 . . ?
C16' C24' H24D 109.8 . . ?
H24C C24' H24D 108.3 . . ?
F1 P1 F2 90.80(11) . . ?
F1 P1 F5 89.16(12) . . ?
F3 P1 F1 90.13(12) . . ?
F3 P1 F2 89.53(12) . . ?
F3 P1 F4 89.61(14) . . ?
F3 P1 F5 90.29(13) . . ?
F4 P1 F1 179.56(13) . . ?
F4 P1 F2 89.55(11) . . ?
F4 P1 F5 90.49(11) . . ?
F5 P1 F2 179.81(13) . . ?
F6 P1 F1 89.32(11) . . ?
F6 P1 F2 90.34(10) . . ?
F6 P1 F3 179.43(14) . . ?
F6 P1 F4 90.94(13) . . ?
F6 P1 F5 89.85(12) . . ?
F7 P2 F8 89.87(11) . . ?
F7 P2 F9 89.85(11) . . ?
F7 P2 F10 178.98(12) . . ?
F7 P2 F11 90.20(11) . . ?
F8 P2 F10 90.00(11) . . ?
F9 P2 F8 89.74(11) . . ?
F9 P2 F10 89.14(11) . . ?
F11 P2 F8 178.88(12) . . ?
F11 P2 F9 89.14(11) . . ?
F11 P2 F10 89.92(11) . . ?
F12 P2 F7 91.29(13) . . ?
F12 P2 F8 90.52(13) . . ?
F12 P2 F9 178.83(13) . . ?
F12 P2 F10 89.72(12) . . ?
F12 P2 F11 90.59(13) . . ?
F13 P3 F16 179.54(13) . . ?
F14 P3 F13 89.69(13) . . ?
F14 P3 F16 90.12(12) . . ?
F14 P3 F18 88.93(16) . . ?
F15 P3 F13 90.28(11) . . ?
F15 P3 F14 90.02(15) . . ?
F15 P3 F16 90.13(10) . . ?
F15 P3 F18 178.95(16) . . ?
F17 P3 F13 90.32(12) . . ?
F17 P3 F14 179.03(15) . . ?
F17 P3 F15 90.95(14) . . ?
F17 P3 F16 89.87(11) . . ?
F17 P3 F18 90.10(15) . . ?
F18 P3 F13 89.73(12) . . ?
F18 P3 F16 89.86(11) . . ?
F19 P4 F24 88.8(5) . . ?
F20 P4 F19 88.8(6) . . ?
F20 P4 F24 89.1(6) . . ?
F21 P4 F19 89.3(7) . . ?
F21 P4 F20 90.5(6) . . ?
F21 P4 F24 178.1(7) . . ?
F22 P4 F19 177.1(7) . . ?
F22 P4 F20 88.4(5) . . ?
F22 P4 F21 90.4(6) . . ?
F22 P4 F24 91.4(6) . . ?
F23 P4 F19 91.5(5) . . ?
F23 P4 F20 178.7(8) . . ?
F23 P4 F21 90.7(6) . . ?
F23 P4 F22 91.4(6) . . ?
F23 P4 F24 89.6(5) . . ?
F19B P4B F20B 92.5(9) . . ?
F19B P4B F21B 92.8(9) . . ?
F19B P4B F22B 178.7(13) . . ?
F19B P4B F23B 92.8(10) . . ?
F19B P4B F24 89.9(9) . . ?
F19C P4B F20C 87.8(17) . . ?
F19C P4B F21B 90.4(18) . . ?
F20B P4B F21B 89.7(8) . . ?
F20B P4B F22B 87.2(9) . . ?
F20B P4B F23B 174.7(12) . . ?
F21B P4B F20C 90.9(10) . . ?
F21B P4B F22B 88.5(9) . . ?
F21B P4B F23B 90.1(8) . . ?
F22C P4B F19C 172.9(18) . . ?
F22C P4B F20C 85.2(13) . . ?
F22C P4B F21B 91.0(11) . . ?
F22C P4B F24 86.5(10) . . ?
F23B P4B F22B 87.5(8) . . ?
F23C P4B F19C 89.4(17) . . ?
F23C P4B F20C 177.0(17) . . ?
F23C P4B F21B 88.0(11) . . ?
F23C P4B F22C 97.6(14) . . ?
F23C P4B F24 91.2(10) . . ?
F24 P4B F19C 92.2(17) . . ?
F24 P4B F20B 89.5(8) . . ?
F24 P4B F20C 90.0(11) . . ?
F24 P4B F21B 177.3(12) . . ?
F24 P4B F22B 88.8(8) . . ?
F24 P4B F23B 90.4(7) . . ?

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
Mn1 O1 C14 C13 -25.7(3) . . . . ?
Mn1 O1 C17 C18 55.4(3) . . . . ?
Mn1 O2 C16 C15 -59.5(2) . . . . ?
Mn1 O2 C19 C20 4.4(3) . . . . ?
Mn1 O3 C18 C17 24.7(3) . . . . ?
Mn1 O3 C21 C22 22.1(3) . . . . ?
Mn1 O4 C20 C19 55.5(2) . . . . ?
Mn1 O4 C23 C24 -31.0(3) . . . . ?
Mn1 N1 C1 C2 23.6(3) . . . . ?
Mn1 N1 C13 C14 -52.0(3) . . . . ?
Mn1 N1 C15 C16 -23.3(3) . . . . ?
Mn1 N2 C2 C1 11.1(3) . . . . ?
Mn1 N2 C2 C3 -171.6(2) . . . . ?
Mn1 N2 C6 C5 173.4(2) . . . . ?
Mn1 N2 C6 C7 -5.7(3) . . . . ?
Mn1 N3 C7 C6 -11.0(3) . . . . ?
Mn1 N3 C7 C8 167.3(2) . . . . ?
Mn1 N3 C11 C10 -167.0(2) . . . . ?
Mn1 N3 C11 C12 13.2(3) . . . . ?
Mn1 N4 C12 C11 40.9(3) . . . . ?
Mn1 N4 C22 C21 52.5(3) . . . . ?
Mn1 N4 C24 C23 -39.9(3) . . . . ?
O1 C17 C18 O3 -51.4(3) . . . . ?
O2 C19 C20 O4 -40.7(3) . . . . ?
O3 C21 C22 N4 -48.2(3) . . . . ?
O4 C23 C24 N4 48.3(3) . . . . ?
N1 C1 C2 N2 -24.0(3) . . . . ?
N1 C1 C2 C3 158.7(2) . . . . ?
N1 C13 C14 O1 54.2(3) . . . . ?
N1 C15 C16 O2 54.8(3) . . . . ?
N2 C2 C3 C4 -1.3(4) . . . . ?
N2 C6 C7 N3 10.8(4) . . . . ?
N2 C6 C7 C8 -167.5(3) . . . . ?
N3 C7 C8 C9 -1.4(4) . . . . ?
N3 C11 C12 N4 -37.7(3) . . . . ?
C1 N1 C13 C14 66.9(3) . . . . ?
C1 N1 C15 C16 -146.5(2) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
C2 N2 C6 C5 1.4(4) . . . . ?
C2 N2 C6 C7 -177.8(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 N2 -1.6(4) . . . . ?
C4 C5 C6 C7 177.5(3) . . . . ?
C5 C6 C7 N3 -168.3(2) . . . . ?
C5 C6 C7 C8 13.4(4) . . . . ?
C6 N2 C2 C1 -177.1(2) . . . . ?
C6 N2 C2 C3 0.1(4) . . . . ?
C6 C7 C8 C9 176.8(3) . . . . ?
C7 N3 C11 C10 -3.9(4) . . . . ?
C7 N3 C11 C12 176.4(2) . . . . ?
C7 C8 C9 C10 -1.6(5) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C9 C10 C11 N3 0.9(4) . . . . ?
C9 C10 C11 C12 -179.4(3) . . . . ?
C10 C11 C12 N4 142.6(3) . . . . ?
C11 N3 C7 C6 -174.2(2) . . . . ?
C11 N3 C7 C8 4.1(4) . . . . ?
C12 N4 C22 C21 -66.2(3) . . . . ?
C12 N4 C24 C23 78.7(3) . . . . ?
C13 N1 C1 C2 -92.1(3) . . . . ?
C13 N1 C15 C16 92.1(3) . . . . ?
C14 O1 C17 C18 -77.5(3) . . . . ?
C15 N1 C1 C2 147.5(2) . . . . ?
C15 N1 C13 C14 -171.2(2) . . . . ?
C16 O2 C19 C20 -127.0(2) . . . . ?
C17 O1 C14 C13 105.3(3) . . . . ?
C18 O3 C21 C22 168.3(2) . . . . ?
C19 O2 C16 C15 76.1(3) . . . . ?
C20 O4 C23 C24 93.1(3) . . . . ?
C21 O3 C18 C17 -121.6(3) . . . . ?
C22 N4 C12 C11 161.4(2) . . . . ?
C22 N4 C24 C23 -160.1(2) . . . . ?
C23 O4 C20 C19 -72.5(3) . . . . ?
C24 N4 C12 C11 -79.1(3) . . . . ?
C24 N4 C22 C21 172.2(2) . . . . ?
Mn1' O1' C14' C22' 22.8(3) . . . . ?
Mn1' O1' C17' C18' -56.3(3) . . . . ?
Mn1' O2' C16' C24' 57.6(3) . . . . ?
Mn1' O2' C19' C20' -9.4(3) . . . . ?
Mn1' O3' C18' C17' -22.0(3) . . . . ?
Mn1' O3' C21' C13' -16.1(3) . . . . ?
Mn1' O4' C20' C19' -51.8(3) . . . . ?
Mn1' O4' C23' C15' 38.0(3) . . . . ?
Mn1' N1' C1' C2' -38.7(3) . . . . ?
Mn1' N1' C13' C21' -53.5(3) . . . . ?
Mn1' N1' C15' C23' 36.0(3) . . . . ?
Mn1' N2' C2' C1' -11.3(3) . . . . ?
Mn1' N2' C2' C3' 169.3(2) . . . . ?
Mn1' N2' C6' C5' -170.4(2) . . . . ?
Mn1' N2' C6' C7' 8.6(3) . . . . ?
Mn1' N3' C7' C6' 10.6(3) . . . . ?
Mn1' N3' C7' C8' -167.3(2) . . . . ?
Mn1' N3' C11' C10' 167.5(2) . . . . ?
Mn1' N3' C11' C12' -13.8(3) . . . . ?
Mn1' N4' C12' C11' -27.6(3) . . . . ?
Mn1' N4' C22' C14' 52.9(3) . . . . ?
Mn1' N4' C24' C16' 28.3(3) . . . . ?
O1' C14' C22' N4' -53.0(4) . . . . ?
O1' C17' C18' O3' 50.4(3) . . . . ?
O2' C16' C24' N4' -57.1(3) . . . . ?
O2' C19' C20' O4' 40.5(3) . . . . ?
N1' C1' C2' N2' 35.3(4) . . . . ?
N1' C1' C2' C3' -145.2(3) . . . . ?
N1' C13' C21' O3' 45.4(3) . . . . ?
N1' C15' C23' O4' -50.8(3) . . . . ?
N2' C2' C3' C4' 0.4(4) . . . . ?
N2' C6' C7' N3' -12.5(4) . . . . ?
N2' C6' C7' C8' 165.4(3) . . . . ?
N3' C7' C8' C9' -0.6(5) . . . . ?
N3' C11' C12' N4' 28.2(4) . . . . ?
C1' N1' C13' C21' 64.5(3) . . . . ?
C1' N1' C15' C23' -82.4(3) . . . . ?
C1' C2' C3' C4' -179.0(3) . . . . ?
C2' N2' C6' C5' -2.0(4) . . . . ?
C2' N2' C6' C7' 177.0(2) . . . . ?
C2' C3' C4' C5' -0.8(4) . . . . ?
C3' C4' C5' C6' -0.1(4) . . . . ?
C4' C5' C6' N2' 1.5(4) . . . . ?
C4' C5' C6' C7' -177.4(3) . . . . ?
C5' C6' C7' N3' 166.5(3) . . . . ?
C5' C6' C7' C8' -15.7(4) . . . . ?
C6' N2' C2' C1' -179.5(2) . . . . ?
C6' N2' C2' C3' 1.0(4) . . . . ?
C6' C7' C8' C9' -178.2(3) . . . . ?
C7' N3' C11' C10' 2.7(4) . . . . ?
C7' N3' C11' C12' -178.6(3) . . . . ?
C7' C8' C9' C10' 2.5(5) . . . . ?
C8' C9' C10' C11' -1.9(5) . . . . ?
C9' C10' C11' N3' -0.7(5) . . . . ?
C9' C10' C11' C12' -179.4(3) . . . . ?
C10' C11' C12' N4' -153.0(3) . . . . ?
C11' N3' C7' C6' 175.8(2) . . . . ?
C11' N3' C7' C8' -2.0(4) . . . . ?
C12' N4' C22' C14' -66.4(3) . . . . ?
C12' N4' C24' C16' 151.6(2) . . . . ?
C13' N1' C1' C2' -158.1(2) . . . . ?
C13' N1' C15' C23' 155.2(2) . . . . ?
C14' O1' C17' C18' 76.2(3) . . . . ?
C15' N1' C1' C2' 81.1(3) . . . . ?
C15' N1' C13' C21' -172.8(2) . . . . ?
C16' O2' C19' C20' 123.8(3) . . . . ?
C17' O1' C14' C22' -108.0(3) . . . . ?
C18' O3' C21' C13' -163.1(3) . . . . ?
C19' O2' C16' C24' -79.9(3) . . . . ?
C20' O4' C23' C15' -89.7(3) . . . . ?
C21' O3' C18' C17' 125.8(3) . . . . ?
C22' N4' C12' C11' 87.6(3) . . . . ?
C22' N4' C24' C16' -86.5(3) . . . . ?
C23' O4' C20' C19' 77.8(3) . . . . ?
C24' N4' C12' C11' -151.6(2) . . . . ?
C24' N4' C22' C14' 172.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6823(6)
2 0.3177(6)

####################################################################### 
# 
# 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_jz56_0m_0211_a
_database_code_depnum_ccdc_archive 'CCDC 2215554'
loop_
_audit_author_name
_audit_author_address
'Srikanth Dasari'
;The Ohio State University 
United States of America
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H30 Mn N8, 2(F6 P)'
_chemical_formula_sum            'C18 H30 F12 Mn N8 P2'
_chemical_formula_weight         703.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   9.5381(2)
_cell_length_b                   9.5381(2)
_cell_length_c                   17.2367(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1358.03(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      29.252
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8668.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       diamond
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.997
_exptl_crystal_size_mid          0.793
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85645
_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         25.673
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1663
_reflns_number_total             1726
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.419
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.112
_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)+(0.0352P)²+0.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00C(H00C,H00D), C00D(H00E,H00F), C00G(H00I,H00J)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00F(H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mn01 Mn 0.333333 0.666667 0.57266(5) 0.0152(2) Uani 1 3 d S T P . .
P002 P 1.000000 1.000000 0.28182(12) 0.0269(4) Uani 1 3 d S T P . .
P003 P 0.666667 0.333333 0.52983(10) 0.0229(4) Uani 1 3 d S T P . .
F004 F 0.6791(3) 0.4763(3) 0.47732(17) 0.0444(7) Uani 1 1 d . . . . .
F005 F 0.8732(3) 0.8559(3) 0.33660(18) 0.0446(7) Uani 1 1 d . . . . .
F006 F 0.8550(4) 0.9835(4) 0.22983(19) 0.0517(8) Uani 1 1 d . . . . .
F007 F 0.5342(4) 0.3435(3) 0.58218(18) 0.0486(7) Uani 1 1 d . . . . .
N008 N 0.333333 0.666667 0.7503(3) 0.0224(12) Uani 1 3 d S T P . .
N009 N 0.5325(4) 0.6469(4) 0.63515(17) 0.0221(6) Uani 1 1 d . . . . .
N00A N 0.5728(4) 0.8157(4) 0.50403(17) 0.0206(6) Uani 1 1 d . . . . .
C00B C 0.5906(4) 0.8983(4) 0.4299(2) 0.0227(7) Uani 1 1 d . . . . .
H00A H 0.706609 0.965874 0.416516 0.027 Uiso 1 1 calc R U . . .
H00B H 0.542710 0.969252 0.433465 0.027 Uiso 1 1 calc R U . . .
C00C C 0.5040(4) 0.7701(4) 0.3685(2) 0.0221(8) Uani 1 1 d . . . . .
H00C H 0.512869 0.822826 0.317814 0.026 Uiso 1 1 calc R U . . .
H00D H 0.556150 0.703134 0.363605 0.026 Uiso 1 1 calc R U . . .
C00D C 0.5106(5) 0.5634(5) 0.7093(2) 0.0271(8) Uani 1 1 d . . . . .
H00E H 0.609857 0.560336 0.722833 0.033 Uiso 1 1 calc R U . . .
H00F H 0.419522 0.450715 0.705587 0.033 Uiso 1 1 calc R U . . .
C00E C 0.6918(4) 0.8075(5) 0.5308(2) 0.0265(8) Uani 1 1 d . . . . .
H00G H 0.792920 0.858342 0.504521 0.032 Uiso 1 1 calc R U . . .
C00F C 0.6708(5) 0.7172(5) 0.6038(2) 0.0258(8) Uani 1 1 d . . . . .
H00H H 0.758974 0.712283 0.626525 0.031 Uiso 1 1 calc R U . . .
C00G C 0.4749(5) 0.6555(5) 0.7715(2) 0.0270(9) Uani 1 1 d . . . . .
H00I H 0.455743 0.598896 0.821831 0.032 Uiso 1 1 calc R U . . .
H00J H 0.569498 0.765641 0.777322 0.032 Uiso 1 1 calc R U . . .
N00H N 0.333333 0.666667 0.3884(3) 0.0185(11) Uani 1 3 d S T P . .


_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
Mn01 N009 2.272(3) 2_665 ?
Mn01 N009 2.272(3) 3_565 ?
Mn01 N009 2.272(3) . ?
Mn01 N00A 2.322(3) . ?
Mn01 N00A 2.322(3) 3_565 ?
Mn01 N00A 2.322(3) 2_665 ?
P002 F005 1.607(3) 3_675 ?
P002 F005 1.607(3) . ?
P002 F005 1.607(3) 2_765 ?
P002 F006 1.589(3) . ?
P002 F006 1.589(3) 3_675 ?
P002 F006 1.589(3) 2_765 ?
P003 F004 1.590(3) 2_655 ?
P003 F004 1.590(3) 3_665 ?
P003 F004 1.590(3) . ?
P003 F007 1.594(3) 2_655 ?
P003 F007 1.594(3) 3_665 ?
P003 F007 1.594(3) . ?
N008 C00G 1.453(4) 2_665 ?
N008 C00G 1.453(4) . ?
N008 C00G 1.453(4) 3_565 ?
N009 C00D 1.465(5) . ?
N009 C00F 1.264(5) . ?
N00A C00B 1.466(5) . ?
N00A C00E 1.263(5) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00C 1.512(5) . ?
C00C H00C 0.9900 . ?
C00C H00D 0.9900 . ?
C00C N00H 1.461(4) . ?
C00D H00E 0.9900 . ?
C00D H00F 0.9900 . ?
C00D C00G 1.528(5) . ?
C00E H00G 0.9500 . ?
C00E C00F 1.482(5) . ?
C00F H00H 0.9500 . ?
C00G H00I 0.9900 . ?
C00G H00J 0.9900 . ?

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
N009 Mn01 N009 99.37(10) 2_665 3_565 ?
N009 Mn01 N009 99.37(10) 2_665 . ?
N009 Mn01 N009 99.37(10) 3_565 . ?
N009 Mn01 N00A 94.29(10) 2_665 . ?
N009 Mn01 N00A 71.63(11) 3_565 3_565 ?
N009 Mn01 N00A 71.63(11) . . ?
N009 Mn01 N00A 164.78(11) 3_565 . ?
N009 Mn01 N00A 71.63(11) 2_665 2_665 ?
N009 Mn01 N00A 164.79(11) 2_665 3_565 ?
N009 Mn01 N00A 94.29(10) 3_565 2_665 ?
N009 Mn01 N00A 164.79(11) . 2_665 ?
N009 Mn01 N00A 94.29(10) . 3_565 ?
N00A Mn01 N00A 96.35(10) 2_665 3_565 ?
N00A Mn01 N00A 96.35(10) . 3_565 ?
N00A Mn01 N00A 96.35(10) 2_665 . ?
F005 P002 F005 88.97(17) 2_765 . ?
F005 P002 F005 88.97(17) 3_675 . ?
F005 P002 F005 88.97(17) 2_765 3_675 ?
F006 P002 F005 90.06(15) 2_765 2_765 ?
F006 P002 F005 90.06(15) 3_675 3_675 ?
F006 P002 F005 89.64(14) 2_765 . ?
F006 P002 F005 90.06(15) . . ?
F006 P002 F005 178.3(2) 3_675 . ?
F006 P002 F005 89.64(14) 3_675 2_765 ?
F006 P002 F005 178.3(2) . 2_765 ?
F006 P002 F005 178.3(2) 2_765 3_675 ?
F006 P002 F005 89.64(14) . 3_675 ?
F006 P002 F006 91.31(19) . 3_675 ?
F006 P002 F006 91.31(19) 2_765 3_675 ?
F006 P002 F006 91.31(19) . 2_765 ?
F004 P003 F004 90.82(18) 3_665 . ?
F004 P003 F004 90.82(18) 3_665 2_655 ?
F004 P003 F004 90.82(18) 2_655 . ?
F004 P003 F007 179.26(15) 2_655 3_665 ?
F004 P003 F007 89.55(15) 3_665 3_665 ?
F004 P003 F007 88.53(14) 3_665 2_655 ?
F004 P003 F007 88.53(14) . 3_665 ?
F004 P003 F007 88.53(14) 2_655 . ?
F004 P003 F007 179.25(15) 3_665 . ?
F004 P003 F007 89.55(15) . . ?
F004 P003 F007 89.55(15) 2_655 2_655 ?
F004 P003 F007 179.26(15) . 2_655 ?
F007 P003 F007 91.10(19) 3_665 . ?
F007 P003 F007 91.10(19) 2_655 3_665 ?
F007 P003 F007 91.11(19) 2_655 . ?
C00G N008 C00G 113.9(2) 2_665 3_565 ?
C00G N008 C00G 113.9(2) 2_665 . ?
C00G N008 C00G 113.9(2) 3_565 . ?
C00D N009 Mn01 124.1(2) . . ?
C00F N009 Mn01 116.6(3) . . ?
C00F N009 C00D 119.3(3) . . ?
C00B N00A Mn01 126.0(2) . . ?
C00E N00A Mn01 114.6(3) . . ?
C00E N00A C00B 119.0(3) . . ?
N00A C00B H00A 110.1 . . ?
N00A C00B H00B 110.1 . . ?
N00A C00B C00C 107.8(3) . . ?
H00A C00B H00B 108.5 . . ?
C00C C00B H00A 110.1 . . ?
C00C C00B H00B 110.1 . . ?
C00B C00C H00C 109.5 . . ?
C00B C00C H00D 109.5 . . ?
H00C C00C H00D 108.1 . . ?
N00H C00C C00B 110.8(3) . . ?
N00H C00C H00C 109.5 . . ?
N00H C00C H00D 109.5 . . ?
N009 C00D H00E 110.1 . . ?
N009 C00D H00F 110.1 . . ?
N009 C00D C00G 108.2(3) . . ?
H00E C00D H00F 108.4 . . ?
C00G C00D H00E 110.1 . . ?
C00G C00D H00F 110.1 . . ?
N00A C00E H00G 120.6 . . ?
N00A C00E C00F 118.8(3) . . ?
C00F C00E H00G 120.6 . . ?
N009 C00F C00E 118.3(3) . . ?
N009 C00F H00H 120.9 . . ?
C00E C00F H00H 120.9 . . ?
N008 C00G C00D 110.4(3) . . ?
N008 C00G H00I 109.6 . . ?
N008 C00G H00J 109.6 . . ?
C00D C00G H00I 109.6 . . ?
C00D C00G H00J 109.6 . . ?
H00I C00G H00J 108.1 . . ?
C00C N00H C00C 114.65(18) . 3_565 ?
C00C N00H C00C 114.65(18) 2_665 3_565 ?
C00C N00H C00C 114.65(18) 2_665 . ?

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
Mn01 N009 C00D C00G -65.5(4) . . . . ?
Mn01 N009 C00F C00E 1.0(5) . . . . ?
Mn01 N00A C00B C00C -67.9(4) . . . . ?
Mn01 N00A C00E C00F -4.4(4) . . . . ?
N009 C00D C00G N008 57.2(4) . . . . ?
N00A C00B C00C N00H 58.4(4) . . . . ?
N00A C00E C00F N009 2.4(6) . . . . ?
C00B N00A C00E C00F -177.1(3) . . . . ?
C00B C00C N00H C00C -142.6(4) . . . 3_565 ?
C00B C00C N00H C00C 81.7(5) . . . 2_665 ?
C00D N009 C00F C00E -177.1(3) . . . . ?
C00E N00A C00B C00C 104.0(4) . . . . ?
C00F N009 C00D C00G 112.4(4) . . . . ?
C00G N008 C00G C00D 83.9(5) 3_565 . . . ?
C00G N008 C00G C00D -143.1(4) 2_665 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(3)
2 0.49(3)

