#------------------------------------------------------------------------------
#$Date: 2026-04-01 01:00:07 +0200 (Wed 01 de Apr de 2026) $
#$Revision: 305231 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720791.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720791
loop_
_publ_author_name
'Campanella, Anthony J.'
'Gin, Amanda'
'Sung, Siyoung'
'Jackson, Cassidy E.'
'Martinez, Roxanna'
'Üngör, Ökten'
'Dasari, Srikanth'
'Ozarowski, Andrew'
'Bhowmick, Indrani'
'Zadrozny, Joseph M.'
_publ_section_title
;
 Amplified electron-spin thermal sensitivity in Mn(II) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5139
_journal_page_last               5150
_journal_paper_doi               10.1039/d5dt02920a
_journal_volume                  55
_journal_year                    2026
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-26
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                87.804(3)
_cell_angle_beta                 89.891(3)
_cell_angle_gamma                89.806(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7907(8)
_cell_length_b                   16.4512(13)
_cell_length_c                   19.0904(17)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.128
_cell_measurement_theta_min      2.425
_cell_volume                     3072.6(4)
_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)'
_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_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_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
_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_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_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_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0362
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11300
_reflns_number_total             12616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02920a2.cif
_cod_data_source_block           Zadrozny_SD-1-37
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7720791
_shelx_shelxl_version_number     2019/1
_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.
;
_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')
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6823(6)
2 0.3177(6)
