#------------------------------------------------------------------------------
#$Date: 2020-07-14 06:11:00 +0300 (Tue, 14 Jul 2020) $
#$Revision: 254271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240855.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_7240855
loop_
_publ_author_name
'Kappler-Gratias, Sandrine'
'Bucher, Léo'
'Desbois, Nicolas'
'Rousselin, Yoann'
'Bystricky, Kerstin'
'Gros, Claude P.'
'Gallardo, Franck'
_publ_section_title
;
 A3- and A2B-fluorocorroles: synthesis, X-ray characterization and
 antiviral activity evaluation against human cytomegalovirus infection
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D0MD00127A
_journal_year                    2020
_chemical_formula_moiety         'C39 H17 F12 Mn N4 O, C2 H6 O'
_chemical_formula_sum            'C41 H23 F12 Mn N4 O2'
_chemical_formula_weight         886.57
_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
_audit_creation_date             2018-10-10
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-16 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.3050(16)
_cell_angle_beta                 90.3264(16)
_cell_angle_gamma                97.8043(17)
_cell_formula_units_Z            4
_cell_length_a                   7.5565(3)
_cell_length_b                   17.8342(7)
_cell_length_c                   26.0523(10)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.67
_cell_measurement_theta_min      3.17
_cell_volume                     3462.9(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture (Cu)'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'QUAZAR MX multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21719
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.680
_diffrn_reflns_theta_max         66.680
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'high brilliance microfocus sealed tube, Cu'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.109
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 46918 reflections, Rint = 0.0568
 (35482 with I > 3sig(I), Rint = 0.0531)
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: mixture of ethanol and ethyl acetate'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.072
_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     1090
_refine_ls_number_reflns         21719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0523
_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)+(0.0526P)²+3.3290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18498
_reflns_number_total             21719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0md00127a2.cif
_cod_data_source_block           Compound_15
_cod_database_code               7240855
_publcif_datablock.id            {53378663-1ceb-4946-9d78-8a10e966723d}
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.233
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7122(6)
 0.2878(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C39A(H39A,H39B), C39(H39C,H39D), C40A(H40A,H40B), C40(H40C,H40D)
3.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C23(H23), C5A(H5A), C29(H29), C9(H9), C5(H5), C35A(H35A),
 C18A(H18A), C15A(H15A), C23A(H23A), C19(H19), C19A(H19A), C10A(H10A), C35(H35),
  C29A(H29A), C10(H10), C4(H4), C18(H18), C14(H14), C9A(H9A), C14A(H14A),
 C15(H15)
3.c Idealised Me refined as rotating group:
 C38A(H38A,H38B,H38C), C41(H41D,H41E,H41F), C41A(H41A,H41B,H41C), C38(H38D,
 H38E,H38F)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1A(H1A), O2A(H2A), O2(H2)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_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
Mn1A Mn 0.92735(7) 0.74527(3) 0.86229(2) 0.01949(14) Uani 1 1 d . . . . .
Mn1 Mn 0.43427(7) 0.78589(3) 0.64187(2) 0.02078(14) Uani 1 1 d . . . . .
F9A F 0.5727(3) 0.46717(12) 0.79213(8) 0.0273(5) Uani 1 1 d . . . . .
F5 F -0.0516(3) 0.81857(14) 0.48089(8) 0.0342(5) Uani 1 1 d . . . . .
F12 F 0.6489(3) 1.06085(12) 0.74056(9) 0.0305(5) Uani 1 1 d . . . . .
F8A F 1.0232(3) 0.65540(13) 1.03873(8) 0.0298(5) Uani 1 1 d . . . . .
F9 F 0.0365(3) 1.03190(11) 0.69101(8) 0.0253(4) Uani 1 1 d . . . . .
F1A F 0.5317(3) 0.99674(12) 0.89935(8) 0.0280(5) Uani 1 1 d . . . . .
F10 F 0.0087(3) 1.16623(12) 0.74158(9) 0.0315(5) Uani 1 1 d . . . . .
F4A F 1.1576(3) 1.03913(12) 0.87754(9) 0.0311(5) Uani 1 1 d . . . . .
F6A F 0.3667(3) 0.66970(13) 1.11891(8) 0.0316(5) Uani 1 1 d . . . . .
F12A F 1.2008(3) 0.48508(13) 0.77884(9) 0.0315(5) Uani 1 1 d . . . . .
F2 F 0.0238(3) 0.34715(13) 0.60455(10) 0.0396(6) Uani 1 1 d . . . . .
F2A F 0.5217(3) 1.14592(12) 0.89871(9) 0.0321(5) Uani 1 1 d . . . . .
F6 F -0.0927(3) 0.84149(14) 0.38152(9) 0.0349(5) Uani 1 1 d . . . . .
F7A F 0.9602(3) 0.61951(14) 1.13431(9) 0.0379(6) Uani 1 1 d . . . . .
F1 F 0.0654(3) 0.49843(13) 0.60735(9) 0.0337(5) Uani 1 1 d . . . . .
F11A F 1.1648(3) 0.34567(13) 0.73005(9) 0.0364(5) Uani 1 1 d . . . . .
F4 F 0.6899(3) 0.50463(13) 0.62862(10) 0.0350(5) Uani 1 1 d . . . . .
F8 F 0.5648(3) 0.81211(14) 0.45562(8) 0.0329(5) Uani 1 1 d . . . . .
F5A F 0.4287(3) 0.70719(12) 1.02290(8) 0.0285(5) Uani 1 1 d . . . . .
F3 F 0.6451(3) 0.35306(13) 0.62630(9) 0.0336(5) Uani 1 1 d . . . . .
F3A F 1.1450(3) 1.18727(12) 0.87737(9) 0.0316(5) Uani 1 1 d . . . . .
F7 F 0.5221(3) 0.83153(14) 0.35639(8) 0.0355(5) Uani 1 1 d . . . . .
F11 F 0.6180(3) 1.19561(12) 0.78980(9) 0.0338(5) Uani 1 1 d . . . . .
F10A F 0.5381(3) 0.32941(13) 0.74131(10) 0.0366(6) Uani 1 1 d . . . . .
O1 O 0.6919(3) 0.82683(15) 0.61352(11) 0.0312(6) Uani 1 1 d . . . . .
H1 H 0.765211 0.796407 0.605617 0.047 Uiso 1 1 calc GR . . . .
O1A O 1.1869(3) 0.76952(14) 0.89853(10) 0.0282(6) Uani 1 1 d . . . . .
H1A H 1.260731 0.738256 0.895344 0.042 Uiso 1 1 calc GR . . . .
O2A O 0.4247(4) 0.67453(16) 0.89043(11) 0.0333(6) Uani 1 1 d . . . . .
H2A H 0.506644 0.681643 0.912985 0.050 Uiso 1 1 calc GR . . . .
O2 O 0.9306(4) 0.73702(15) 0.58950(11) 0.0333(6) Uani 1 1 d . . . . .
H2 H 1.001608 0.750816 0.566399 0.050 Uiso 1 1 calc GR . . . .
N1A N 0.9403(4) 0.82894(16) 0.82119(11) 0.0229(6) Uani 1 1 d . . . . .
N3A N 0.8546(4) 0.64780(16) 0.88784(11) 0.0198(6) Uani 1 1 d . . . . .
N3 N 0.3289(4) 0.86748(17) 0.61524(11) 0.0221(6) Uani 1 1 d . . . . .
N4 N 0.4489(4) 0.84053(17) 0.70856(11) 0.0240(6) Uani 1 1 d . . . . .
N2A N 0.8180(4) 0.80444(16) 0.91624(11) 0.0206(6) Uani 1 1 d . . . . .
N2 N 0.3619(4) 0.71056(17) 0.58477(11) 0.0230(6) Uani 1 1 d . . . . .
N1 N 0.4718(4) 0.70503(17) 0.68263(11) 0.0244(6) Uani 1 1 d . . . . .
N4A N 0.9676(4) 0.69409(17) 0.79636(11) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.3594(5) 0.6323(2) 0.58201(14) 0.0230(7) Uani 1 1 d . . . . .
C21A C 0.6867(5) 1.0426(2) 0.89422(14) 0.0237(7) Uani 1 1 d . . . . .
C34A C 0.5302(5) 0.6656(2) 1.09941(14) 0.0257(8) Uani 1 1 d . . . . .
C13A C 0.9561(5) 0.6192(2) 0.77811(14) 0.0229(7) Uani 1 1 d . . . . .
C31A C 1.0343(5) 0.4481(2) 0.76917(14) 0.0234(7) Uani 1 1 d . . . . .
C32 C 0.2589(5) 0.81639(19) 0.47184(13) 0.0216(7) Uani 1 1 d . . . . .
C36A C 0.8250(5) 0.6391(2) 1.10666(14) 0.0270(8) Uani 1 1 d . . . . .
C37A C 0.8580(5) 0.6580(2) 1.05727(14) 0.0241(8) Uani 1 1 d . . . . .
C4A C 0.7631(5) 0.9042(2) 0.97202(14) 0.0232(7) Uani 1 1 d . . . . .
H4A H 0.748313 0.954146 0.985688 0.028 Uiso 1 1 calc R . . . .
C27A C 0.7221(5) 0.4385(2) 0.77677(14) 0.0225(7) Uani 1 1 d . . . . .
C7 C 0.2862(5) 0.8040(2) 0.52703(13) 0.0219(7) Uani 1 1 d . . . . .
C26A C 0.8882(5) 0.4820(2) 0.78648(13) 0.0202(7) Uani 1 1 d . . . . .
C33 C 0.0929(5) 0.8239(2) 0.45077(14) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.3121(5) 0.7298(2) 0.53726(13) 0.0230(7) Uani 1 1 d . . . . .
C24A C 0.9906(5) 1.1409(2) 0.88307(14) 0.0251(8) Uani 1 1 d . . . . .
C11 C 0.3227(5) 0.9402(2) 0.63937(14) 0.0225(7) Uani 1 1 d . . . . .
C23 C 0.3338(5) 0.3465(2) 0.61482(14) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.318530 0.292593 0.613910 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2898(5) 0.8679(2) 0.56355(13) 0.0223(7) Uani 1 1 d . . . . .
C32A C 0.7271(5) 0.68151(19) 1.02697(13) 0.0210(7) Uani 1 1 d . . . . .
C5A C 0.7396(5) 0.8411(2) 0.99791(14) 0.0230(7) Uani 1 1 d . . . . .
H5A H 0.705904 0.839311 1.032907 0.028 Uiso 1 1 calc R . . . .
C17A C 0.9766(5) 0.8149(2) 0.76983(13) 0.0240(7) Uani 1 1 d . . . . .
C30A C 1.0161(5) 0.3760(2) 0.74399(14) 0.0268(8) Uani 1 1 d . . . . .
C16A C 0.9927(5) 0.7381(2) 0.75578(14) 0.0243(7) Uani 1 1 d . . . . .
C29 C 0.3120(5) 1.1840(2) 0.76702(14) 0.0262(8) Uani 1 1 d . . . . .
H29 H 0.301351 1.232244 0.784514 0.031 Uiso 1 1 calc R . . . .
C28A C 0.7037(5) 0.3673(2) 0.75080(15) 0.0266(8) Uani 1 1 d . . . . .
C27 C 0.1831(5) 1.0705(2) 0.71536(13) 0.0226(7) Uani 1 1 d . . . . .
C37 C 0.3999(5) 0.8198(2) 0.43834(14) 0.0249(8) Uani 1 1 d . . . . .
C9 C 0.2569(5) 0.9433(2) 0.55460(14) 0.0249(8) Uani 1 1 d . . . . .
H9 H 0.226775 0.959756 0.522427 0.030 Uiso 1 1 calc R . . . .
C3A C 0.8139(4) 0.88235(19) 0.92055(14) 0.0217(7) Uani 1 1 d . . . . .
C20 C 0.3790(5) 0.5074(2) 0.61750(14) 0.0237(8) Uani 1 1 d . . . . .
C25A C 0.9977(5) 1.0639(2) 0.88291(14) 0.0250(8) Uani 1 1 d . . . . .
C33A C 0.5632(5) 0.68519(19) 1.04971(14) 0.0234(7) Uani 1 1 d . . . . .
C28 C 0.1690(5) 1.1404(2) 0.74139(14) 0.0251(8) Uani 1 1 d . . . . .
C5 C 0.2820(5) 0.6617(2) 0.50294(14) 0.0251(8) Uani 1 1 d . . . . .
H5 H 0.249540 0.658267 0.467435 0.030 Uiso 1 1 calc R . . . .
C35A C 0.6610(5) 0.6420(2) 1.12867(14) 0.0269(8) Uani 1 1 d . . . . .
H35A H 0.638794 0.628389 1.162663 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3427(5) 1.0395(2) 0.71526(13) 0.0236(7) Uani 1 1 d . . . . .
C16 C 0.4840(5) 0.8012(2) 0.74958(14) 0.0251(8) Uani 1 1 d . . . . .
C18A C 0.9685(5) 0.8829(2) 0.74617(14) 0.0263(8) Uani 1 1 d . . . . .
H18A H 0.987410 0.889886 0.710815 0.032 Uiso 1 1 calc R . . . .
C1A C 0.9081(5) 0.90205(19) 0.83125(14) 0.0227(7) Uani 1 1 d . . . . .
C21 C 0.2122(5) 0.4639(2) 0.61120(14) 0.0261(8) Uani 1 1 d . . . . .
C1 C 0.4539(5) 0.6279(2) 0.67291(14) 0.0238(7) Uani 1 1 d . . . . .
C11A C 0.8575(4) 0.57565(19) 0.86254(13) 0.0203(7) Uani 1 1 d . . . . .
C12 C 0.3611(5) 0.9615(2) 0.69210(14) 0.0235(7) Uani 1 1 d . . . . .
C36 C 0.3786(5) 0.8306(2) 0.38708(14) 0.0272(8) Uani 1 1 d . . . . .
C13 C 0.4140(5) 0.9114(2) 0.72625(14) 0.0236(7) Uani 1 1 d . . . . .
C2 C 0.4013(5) 0.5926(2) 0.62351(14) 0.0241(7) Uani 1 1 d . . . . .
C7A C 0.7676(4) 0.7011(2) 0.97339(13) 0.0215(7) Uani 1 1 d . . . . .
C12A C 0.9055(5) 0.5617(2) 0.81067(13) 0.0219(7) Uani 1 1 d . . . . .
C20A C 0.8450(5) 1.0122(2) 0.88770(13) 0.0220(7) Uani 1 1 d . . . . .
C34 C 0.0728(5) 0.8356(2) 0.39954(14) 0.0260(8) Uani 1 1 d . . . . .
C22 C 0.1905(5) 0.3858(2) 0.60996(15) 0.0279(8) Uani 1 1 d . . . . .
C31 C 0.4866(5) 1.0845(2) 0.74095(14) 0.0247(8) Uani 1 1 d . . . . .
C17 C 0.4980(5) 0.7242(2) 0.73492(14) 0.0264(8) Uani 1 1 d . . . . .
C15A C 1.0088(5) 0.6894(2) 0.71010(14) 0.0267(8) Uani 1 1 d . . . . .
H15A H 1.030789 0.704609 0.676450 0.032 Uiso 1 1 calc R . . . .
C22A C 0.6799(5) 1.1199(2) 0.89402(14) 0.0245(8) Uani 1 1 d . . . . .
C23A C 0.8326(5) 1.1703(2) 0.88854(14) 0.0262(8) Uani 1 1 d . . . . .
H23A H 0.828401 1.223317 0.888551 0.031 Uiso 1 1 calc R . . . .
C24 C 0.4996(5) 0.3888(2) 0.62104(14) 0.0271(8) Uani 1 1 d . . . . .
C8A C 0.7988(4) 0.6395(2) 0.93764(13) 0.0208(7) Uani 1 1 d . . . . .
C19 C 0.4817(5) 0.5975(2) 0.72060(15) 0.0273(8) Uani 1 1 d . . . . .
H19 H 0.481698 0.545267 0.725158 0.033 Uiso 1 1 calc R . . . .
C19A C 0.9280(5) 0.9368(2) 0.78395(14) 0.0242(8) Uani 1 1 d . . . . .
H19A H 0.915576 0.988091 0.779384 0.029 Uiso 1 1 calc R . . . .
C39A C 1.2778(5) 0.8433(2) 0.91829(15) 0.0291(8) Uani 1 1 d . . . . .
H39A H 1.233153 0.883080 0.899641 0.035 Uiso 1 1 calc R . . . .
H39B H 1.407385 0.845354 0.911949 0.035 Uiso 1 1 calc R . . . .
C10A C 0.8050(5) 0.5217(2) 0.89832(14) 0.0229(7) Uani 1 1 d . . . . .
H10A H 0.795638 0.467997 0.891500 0.027 Uiso 1 1 calc R . . . .
C35 C 0.2146(5) 0.8400(2) 0.36713(14) 0.0268(8) Uani 1 1 d . . . . .
H35 H 0.200633 0.849299 0.332103 0.032 Uiso 1 1 calc R . . . .
C6A C 0.7741(5) 0.7776(2) 0.96353(13) 0.0222(7) Uani 1 1 d . . . . .
C2A C 0.8549(5) 0.9290(2) 0.88031(14) 0.0226(7) Uani 1 1 d . . . . .
C39 C 0.7838(5) 0.9037(2) 0.61835(15) 0.0304(8) Uani 1 1 d . . . . .
H39C H 0.912811 0.902602 0.624397 0.036 Uiso 1 1 calc R . . . .
H39D H 0.738092 0.932421 0.648616 0.036 Uiso 1 1 calc R . . . .
C29A C 0.8504(5) 0.3344(2) 0.73405(15) 0.0282(8) Uani 1 1 d . . . . .
H29A H 0.837676 0.284948 0.716325 0.034 Uiso 1 1 calc R . . . .
C38A C 1.2493(5) 0.8592(2) 0.97485(15) 0.0338(9) Uani 1 1 d . . . . .
H38A H 1.121527 0.859190 0.981089 0.051 Uiso 1 1 calc GR . . . .
H38B H 1.314565 0.908998 0.987083 0.051 Uiso 1 1 calc GR . . . .
H38C H 1.293123 0.819826 0.993395 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.2769(5) 0.9868(2) 0.60083(14) 0.0237(7) Uani 1 1 d . . . . .
H10 H 0.262880 1.039065 0.606389 0.028 Uiso 1 1 calc R . . . .
C4 C 0.3083(5) 0.6024(2) 0.53048(14) 0.0256(8) Uani 1 1 d . . . . .
H4 H 0.294854 0.550330 0.517588 0.031 Uiso 1 1 calc R . . . .
C18 C 0.5085(5) 0.6564(2) 0.75870(15) 0.0276(8) Uani 1 1 d . . . . .
H18 H 0.529920 0.652575 0.794272 0.033 Uiso 1 1 calc R . . . .
C30 C 0.4723(5) 1.1545(2) 0.76625(14) 0.0270(8) Uani 1 1 d . . . . .
C25 C 0.5225(5) 0.4668(2) 0.62229(14) 0.0260(8) Uani 1 1 d . . . . .
C41 C 0.7893(7) 0.6400(3) 0.52501(19) 0.0540(13) Uani 1 1 d . . . . .
H41D H 0.884265 0.651127 0.500255 0.081 Uiso 1 1 calc GR . . . .
H41E H 0.694356 0.671065 0.519901 0.081 Uiso 1 1 calc GR . . . .
H41F H 0.740201 0.586031 0.519692 0.081 Uiso 1 1 calc GR . . . .
C40A C 0.3504(6) 0.5957(2) 0.88492(16) 0.0348(9) Uani 1 1 d . . . . .
H40A H 0.444628 0.564845 0.873262 0.042 Uiso 1 1 calc R . . . .
H40B H 0.254796 0.587606 0.858056 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4331(5) 0.9177(2) 0.78118(14) 0.0260(8) Uani 1 1 d . . . . .
H14 H 0.418400 0.961189 0.803898 0.031 Uiso 1 1 calc R . . . .
C41A C 0.2750(6) 0.5691(2) 0.93414(17) 0.0393(10) Uani 1 1 d . . . . .
H41A H 0.218170 0.516270 0.927869 0.059 Uiso 1 1 calc GR . . . .
H41B H 0.186075 0.601224 0.946828 0.059 Uiso 1 1 calc GR . . . .
H41C H 0.371334 0.572473 0.959932 0.059 Uiso 1 1 calc GR . . . .
C9A C 0.7703(5) 0.5602(2) 0.94432(14) 0.0235(7) Uani 1 1 d . . . . .
H9A H 0.733894 0.538112 0.975053 0.028 Uiso 1 1 calc R . . . .
C14A C 0.9865(5) 0.6162(2) 0.72400(14) 0.0255(8) Uani 1 1 d . . . . .
H14A H 0.990492 0.571460 0.701474 0.031 Uiso 1 1 calc R . . . .
C40 C 0.8644(6) 0.6579(2) 0.57879(16) 0.0354(9) Uani 1 1 d . . . . .
H40C H 0.770164 0.643295 0.603637 0.042 Uiso 1 1 calc R . . . .
H40D H 0.962662 0.627526 0.583472 0.042 Uiso 1 1 calc R . . . .
C38 C 0.7594(6) 0.9438(2) 0.57114(16) 0.0348(9) Uani 1 1 d . . . . .
H38D H 0.804933 0.915714 0.541092 0.052 Uiso 1 1 calc GR . . . .
H38E H 0.825176 0.995342 0.575834 0.052 Uiso 1 1 calc GR . . . .
H38F H 0.632110 0.946661 0.565704 0.052 Uiso 1 1 calc GR . . . .
C15 C 0.4764(5) 0.8501(2) 0.79542(14) 0.0267(8) Uani 1 1 d . . . . .
H15 H 0.497369 0.838268 0.829556 0.032 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1A Mn1A O1A 99.19(12) . . ?
N1A Mn1A N3A 161.57(13) . . ?
N1A Mn1A N2A 89.27(12) . . ?
N1A Mn1A N4A 80.44(12) . . ?
N3A Mn1A O1A 98.13(11) . . ?
N3A Mn1A N2A 96.03(12) . . ?
N2A Mn1A O1A 93.16(11) . . ?
N4A Mn1A O1A 104.51(12) . . ?
N4A Mn1A N3A 89.17(12) . . ?
N4A Mn1A N2A 160.71(13) . . ?
N3 Mn1 O1 91.82(12) . . ?
N3 Mn1 N2 96.45(13) . . ?
N4 Mn1 O1 99.78(12) . . ?
N4 Mn1 N3 89.30(12) . . ?
N4 Mn1 N2 161.95(13) . . ?
N4 Mn1 N1 80.75(13) . . ?
N2 Mn1 O1 97.13(12) . . ?
N1 Mn1 O1 105.69(12) . . ?
N1 Mn1 N3 161.04(13) . . ?
N1 Mn1 N2 88.67(13) . . ?
Mn1 O1 H1 120.1 . . ?
C39 O1 Mn1 128.2(2) . . ?
C39 O1 H1 109.5 . . ?
Mn1A O1A H1A 121.5 . . ?
C39A O1A Mn1A 127.0(2) . . ?
C39A O1A H1A 109.5 . . ?
C40A O2A H2A 109.5 . . ?
C40 O2 H2 109.5 . . ?
C17A N1A Mn1A 117.1(2) . . ?
C1A N1A Mn1A 132.8(2) . . ?
C1A N1A C17A 109.9(3) . . ?
C11A N3A Mn1A 128.3(2) . . ?
C8A N3A Mn1A 123.3(2) . . ?
C8A N3A C11A 108.3(3) . . ?
C11 N3 Mn1 127.5(2) . . ?
C8 N3 Mn1 122.1(2) . . ?
C8 N3 C11 108.5(3) . . ?
C16 N4 Mn1 117.0(2) . . ?
C13 N4 Mn1 133.1(2) . . ?
C13 N4 C16 109.6(3) . . ?
C3A N2A Mn1A 127.1(2) . . ?
C3A N2A C6A 108.4(3) . . ?
C6A N2A Mn1A 122.5(2) . . ?
C3 N2 Mn1 128.8(2) . . ?
C6 N2 Mn1 122.4(2) . . ?
C6 N2 C3 108.7(3) . . ?
C1 N1 Mn1 133.6(3) . . ?
C1 N1 C17 109.1(3) . . ?
C17 N1 Mn1 116.5(2) . . ?
C13A N4A Mn1A 133.5(3) . . ?
C13A N4A C16A 109.1(3) . . ?
C16A N4A Mn1A 116.9(2) . . ?
N2 C3 C2 124.3(3) . . ?
N2 C3 C4 107.5(3) . . ?
C2 C3 C4 128.2(3) . . ?
F1A C21A C20A 120.3(3) . . ?
F1A C21A C22A 117.8(3) . . ?
C20A C21A C22A 121.9(3) . . ?
F6A C34A C33A 118.8(3) . . ?
F6A C34A C35A 120.0(3) . . ?
C35A C34A C33A 121.2(3) . . ?
N4A C13A C12A 120.6(3) . . ?
N4A C13A C14A 107.4(3) . . ?
C12A C13A C14A 131.7(3) . . ?
F12A C31A C26A 119.6(3) . . ?
F12A C31A C30A 118.2(3) . . ?
C30A C31A C26A 122.1(3) . . ?
C33 C32 C7 123.1(3) . . ?
C37 C32 C7 120.7(3) . . ?
C37 C32 C33 116.1(3) . . ?
F7A C36A C37A 118.4(3) . . ?
F7A C36A C35A 119.8(3) . . ?
C35A C36A C37A 121.8(4) . . ?
F8A C37A C36A 118.4(3) . . ?
F8A C37A C32A 119.8(3) . . ?
C36A C37A C32A 121.8(3) . . ?
C5A C4A H4A 125.9 . . ?
C5A C4A C3A 108.1(3) . . ?
C3A C4A H4A 125.9 . . ?
F9A C27A C26A 119.7(3) . . ?
F9A C27A C28A 118.2(3) . . ?
C28A C27A C26A 122.1(3) . . ?
C6 C7 C32 116.4(3) . . ?
C8 C7 C32 117.1(3) . . ?
C8 C7 C6 126.5(3) . . ?
C31A C26A C27A 115.7(3) . . ?
C31A C26A C12A 122.5(3) . . ?
C27A C26A C12A 121.6(3) . . ?
F5 C33 C32 119.3(3) . . ?
F5 C33 C34 119.2(3) . . ?
C34 C33 C32 121.5(3) . . ?
N2 C6 C7 124.2(3) . . ?
N2 C6 C5 107.9(3) . . ?
C7 C6 C5 127.8(3) . . ?
F3A C24A C25A 118.1(3) . . ?
F3A C24A C23A 120.2(3) . . ?
C23A C24A C25A 121.7(3) . . ?
N3 C11 C12 124.2(3) . . ?
N3 C11 C10 107.6(3) . . ?
C12 C11 C10 128.2(3) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C24 C23 C22 116.8(3) . . ?
N3 C8 C7 124.1(3) . . ?
N3 C8 C9 108.1(3) . . ?
C7 C8 C9 127.7(3) . . ?
C37A C32A C7A 120.2(3) . . ?
C33A C32A C37A 116.0(3) . . ?
C33A C32A C7A 123.8(3) . . ?
C4A C5A H5A 125.8 . . ?
C4A C5A C6A 108.4(3) . . ?
C6A C5A H5A 125.8 . . ?
N1A C17A C16A 112.7(3) . . ?
N1A C17A C18A 107.7(3) . . ?
C16A C17A C18A 139.2(3) . . ?
F11A C30A C31A 118.7(3) . . ?
F11A C30A C29A 120.0(3) . . ?
C29A C30A C31A 121.2(3) . . ?
N4A C16A C17A 112.8(3) . . ?
N4A C16A C15A 108.3(3) . . ?
C17A C16A C15A 138.4(4) . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117.1(3) . . ?
C30 C29 H29 121.4 . . ?
F10A C28A C27A 118.9(3) . . ?
F10A C28A C29A 119.8(3) . . ?
C27A C28A C29A 121.3(3) . . ?
F9 C27 C28 118.0(3) . . ?
F9 C27 C26 120.5(3) . . ?
C28 C27 C26 121.4(3) . . ?
F8 C37 C32 119.8(3) . . ?
F8 C37 C36 118.1(3) . . ?
C36 C37 C32 122.1(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 H9 126.2 . . ?
N2A C3A C4A 107.6(3) . . ?
N2A C3A C2A 124.2(3) . . ?
C2A C3A C4A 128.1(3) . . ?
C21 C20 C2 122.0(3) . . ?
C21 C20 C25 115.6(3) . . ?
C25 C20 C2 122.1(3) . . ?
F4A C25A C24A 118.4(3) . . ?
F4A C25A C20A 119.9(3) . . ?
C24A C25A C20A 121.7(3) . . ?
F5A C33A C34A 118.2(3) . . ?
F5A C33A C32A 119.8(3) . . ?
C32A C33A C34A 122.0(3) . . ?
F10 C28 C29 119.4(3) . . ?
F10 C28 C27 118.6(3) . . ?
C29 C28 C27 122.0(3) . . ?
C6 C5 H5 126.2 . . ?
C4 C5 C6 107.7(3) . . ?
C4 C5 H5 126.2 . . ?
C34A C35A H35A 121.4 . . ?
C36A C35A C34A 117.2(3) . . ?
C36A C35A H35A 121.4 . . ?
C27 C26 C12 123.7(3) . . ?
C31 C26 C27 115.9(3) . . ?
C31 C26 C12 120.4(3) . . ?
N4 C16 C17 112.9(3) . . ?
N4 C16 C15 108.0(3) . . ?
C17 C16 C15 138.7(4) . . ?
C17A C18A H18A 126.4 . . ?
C19A C18A C17A 107.3(3) . . ?
C19A C18A H18A 126.4 . . ?
N1A C1A C19A 107.2(3) . . ?
N1A C1A C2A 121.0(3) . . ?
C2A C1A C19A 131.7(3) . . ?
F1 C21 C20 119.7(3) . . ?
F1 C21 C22 118.3(3) . . ?
C22 C21 C20 122.0(3) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 C19 107.3(3) . . ?
C2 C1 C19 131.8(3) . . ?
N3A C11A C12A 124.4(3) . . ?
N3A C11A C10A 107.6(3) . . ?
C12A C11A C10A 128.0(3) . . ?
C11 C12 C26 120.7(3) . . ?
C11 C12 C13 123.3(3) . . ?
C13 C12 C26 116.0(3) . . ?
F7 C36 C37 118.7(3) . . ?
F7 C36 C35 120.2(3) . . ?
C35 C36 C37 121.1(4) . . ?
N4 C13 C12 121.0(3) . . ?
N4 C13 C14 107.1(3) . . ?
C12 C13 C14 131.8(3) . . ?
C3 C2 C20 119.8(3) . . ?
C3 C2 C1 123.7(3) . . ?
C1 C2 C20 116.4(3) . . ?
C8A C7A C32A 115.6(3) . . ?
C6A C7A C32A 117.7(3) . . ?
C6A C7A C8A 126.7(3) . . ?
C13A C12A C26A 116.4(3) . . ?
C13A C12A C11A 123.9(3) . . ?
C11A C12A C26A 119.5(3) . . ?
C21A C20A C25A 116.2(3) . . ?
C21A C20A C2A 123.6(3) . . ?
C25A C20A C2A 119.9(3) . . ?
F6 C34 C33 118.4(3) . . ?
F6 C34 C35 120.1(3) . . ?
C35 C34 C33 121.5(4) . . ?
F2 C22 C23 119.4(3) . . ?
F2 C22 C21 118.9(3) . . ?
C21 C22 C23 121.7(4) . . ?
F12 C31 C26 120.0(3) . . ?
F12 C31 C30 117.5(3) . . ?
C30 C31 C26 122.4(3) . . ?
N1 C17 C16 112.8(3) . . ?
N1 C17 C18 108.0(3) . . ?
C16 C17 C18 138.6(4) . . ?
C16A C15A H15A 126.6 . . ?
C14A C15A C16A 106.8(3) . . ?
C14A C15A H15A 126.6 . . ?
F2A C22A C21A 119.3(3) . . ?
F2A C22A C23A 119.5(3) . . ?
C23A C22A C21A 121.1(3) . . ?
C24A C23A C22A 117.3(3) . . ?
C24A C23A H23A 121.3 . . ?
C22A C23A H23A 121.3 . . ?
F3 C24 C23 119.3(3) . . ?
F3 C24 C25 118.9(3) . . ?
C23 C24 C25 121.8(3) . . ?
N3A C8A C7A 123.8(3) . . ?
N3A C8A C9A 108.1(3) . . ?
C7A C8A C9A 128.0(3) . . ?
C1 C19 H19 125.8 . . ?
C18 C19 C1 108.4(3) . . ?
C18 C19 H19 125.8 . . ?
C18A C19A C1A 107.9(3) . . ?
C18A C19A H19A 126.0 . . ?
C1A C19A H19A 126.0 . . ?
O1A C39A H39A 109.3 . . ?
O1A C39A H39B 109.3 . . ?
O1A C39A C38A 111.6(3) . . ?
H39A C39A H39B 108.0 . . ?
C38A C39A H39A 109.3 . . ?
C38A C39A H39B 109.3 . . ?
C11A C10A H10A 125.8 . . ?
C9A C10A C11A 108.4(3) . . ?
C9A C10A H10A 125.8 . . ?
C36 C35 H35 121.2 . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 H35 121.2 . . ?
N2A C6A C5A 107.5(3) . . ?
N2A C6A C7A 123.9(3) . . ?
C7A C6A C5A 128.6(3) . . ?
C3A C2A C20A 121.1(3) . . ?
C1A C2A C3A 123.6(3) . . ?
C1A C2A C20A 115.3(3) . . ?
O1 C39 H39C 109.2 . . ?
O1 C39 H39D 109.2 . . ?
O1 C39 C38 112.2(3) . . ?
H39C C39 H39D 107.9 . . ?
C38 C39 H39C 109.2 . . ?
C38 C39 H39D 109.2 . . ?
C30A C29A C28A 117.5(3) . . ?
C30A C29A H29A 121.3 . . ?
C28A C29A H29A 121.3 . . ?
C39A C38A H38A 109.5 . . ?
C39A C38A H38B 109.5 . . ?
C39A C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C11 C10 H10 125.8 . . ?
C9 C10 C11 108.3(3) . . ?
C9 C10 H10 125.8 . . ?
C3 C4 H4 125.9 . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 H4 125.9 . . ?
C17 C18 H18 126.5 . . ?
C19 C18 C17 107.0(3) . . ?
C19 C18 H18 126.5 . . ?
F11 C30 C29 119.6(3) . . ?
F11 C30 C31 119.3(3) . . ?
C31 C30 C29 121.1(3) . . ?
F4 C25 C20 119.6(3) . . ?
F4 C25 C24 118.4(3) . . ?
C24 C25 C20 122.0(3) . . ?
H41D C41 H41E 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C40 C41 H41D 109.5 . . ?
C40 C41 H41E 109.5 . . ?
C40 C41 H41F 109.5 . . ?
O2A C40A H40A 109.1 . . ?
O2A C40A H40B 109.1 . . ?
O2A C40A C41A 112.5(3) . . ?
H40A C40A H40B 107.8 . . ?
C41A C40A H40A 109.1 . . ?
C41A C40A H40B 109.1 . . ?
C13 C14 H14 125.9 . . ?
C15 C14 C13 108.1(3) . . ?
C15 C14 H14 125.9 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C8A C9A H9A 126.2 . . ?
C10A C9A C8A 107.5(3) . . ?
C10A C9A H9A 126.2 . . ?
C13A C14A H14A 125.9 . . ?
C15A C14A C13A 108.1(3) . . ?
C15A C14A H14A 125.9 . . ?
O2 C40 C41 111.9(4) . . ?
O2 C40 H40C 109.2 . . ?
O2 C40 H40D 109.2 . . ?
C41 C40 H40C 109.2 . . ?
C41 C40 H40D 109.2 . . ?
H40C C40 H40D 107.9 . . ?
C39 C38 H38D 109.5 . . ?
C39 C38 H38E 109.5 . . ?
C39 C38 H38F 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C16 C15 H15 126.4 . . ?
C14 C15 C16 107.2(3) . . ?
C14 C15 H15 126.4 . . ?
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
Mn1A O1A 2.144(3) . ?
Mn1A N1A 1.908(3) . ?
Mn1A N3A 1.930(3) . ?
Mn1A N2A 1.936(3) . ?
Mn1A N4A 1.915(3) . ?
Mn1 O1 2.145(3) . ?
Mn1 N3 1.931(3) . ?
Mn1 N4 1.907(3) . ?
Mn1 N2 1.934(3) . ?
Mn1 N1 1.918(3) . ?
F9A C27A 1.349(4) . ?
F5 C33 1.347(4) . ?
F12 C31 1.350(4) . ?
F8A C37A 1.346(4) . ?
F9 C27 1.345(4) . ?
F1A C21A 1.349(4) . ?
F10 C28 1.353(4) . ?
F4A C25A 1.346(4) . ?
F6A C34A 1.348(4) . ?
F12A C31A 1.350(4) . ?
F2 C22 1.351(4) . ?
F2A C22A 1.342(4) . ?
F6 C34 1.354(4) . ?
F7A C36A 1.350(4) . ?
F1 C21 1.347(4) . ?
F11A C30A 1.349(4) . ?
F4 C25 1.352(4) . ?
F8 C37 1.352(4) . ?
F5A C33A 1.351(4) . ?
F3 C24 1.357(4) . ?
F3A C24A 1.353(4) . ?
F7 C36 1.350(4) . ?
F11 C30 1.347(4) . ?
F10A C28A 1.349(4) . ?
O1 H1 0.8400 . ?
O1 C39 1.444(5) . ?
O1A H1A 0.8400 . ?
O1A C39A 1.447(4) . ?
O2A H2A 0.8400 . ?
O2A C40A 1.435(5) . ?
O2 H2 0.8400 . ?
O2 C40 1.433(5) . ?
N1A C17A 1.374(5) . ?
N1A C1A 1.361(5) . ?
N3A C11A 1.393(4) . ?
N3A C8A 1.381(4) . ?
N3 C11 1.395(4) . ?
N3 C8 1.378(5) . ?
N4 C16 1.375(5) . ?
N4 C13 1.364(5) . ?
N2A C3A 1.388(4) . ?
N2A C6A 1.388(5) . ?
N2 C3 1.388(5) . ?
N2 C6 1.379(5) . ?
N1 C1 1.363(5) . ?
N1 C17 1.380(5) . ?
N4A C13A 1.367(5) . ?
N4A C16A 1.373(5) . ?
C3 C2 1.403(5) . ?
C3 C4 1.429(5) . ?
C21A C20A 1.383(5) . ?
C21A C22A 1.387(5) . ?
C34A C33A 1.387(5) . ?
C34A C35A 1.377(6) . ?
C13A C12A 1.406(5) . ?
C13A C14A 1.427(5) . ?
C31A C26A 1.387(5) . ?
C31A C30A 1.378(5) . ?
C32 C7 1.492(5) . ?
C32 C33 1.394(5) . ?
C32 C37 1.379(5) . ?
C36A C37A 1.375(5) . ?
C36A C35A 1.373(6) . ?
C37A C32A 1.393(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.357(5) . ?
C4A C3A 1.431(5) . ?
C27A C26A 1.392(5) . ?
C27A C28A 1.372(5) . ?
C7 C6 1.413(5) . ?
C7 C8 1.412(5) . ?
C26A C12A 1.489(5) . ?
C33 C34 1.380(5) . ?
C6 C5 1.432(5) . ?
C24A C25A 1.380(5) . ?
C24A C23A 1.371(5) . ?
C11 C12 1.409(5) . ?
C11 C10 1.431(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(6) . ?
C23 C24 1.372(6) . ?
C8 C9 1.439(5) . ?
C32A C33A 1.383(5) . ?
C32A C7A 1.493(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.431(5) . ?
C17A C16A 1.407(5) . ?
C17A C18A 1.418(5) . ?
C30A C29A 1.376(6) . ?
C16A C15A 1.422(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.373(5) . ?
C29 C30 1.384(5) . ?
C28A C29A 1.378(6) . ?
C27 C28 1.381(5) . ?
C27 C26 1.394(5) . ?
C37 C36 1.379(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(5) . ?
C3A C2A 1.408(5) . ?
C20 C21 1.387(5) . ?
C20 C2 1.499(5) . ?
C20 C25 1.394(5) . ?
C25A C20A 1.389(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(5) . ?
C35A H35A 0.9500 . ?
C26 C12 1.488(5) . ?
C26 C31 1.389(5) . ?
C16 C17 1.408(5) . ?
C16 C15 1.418(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.377(5) . ?
C1A C19A 1.430(5) . ?
C1A C2A 1.404(5) . ?
C21 C22 1.378(5) . ?
C1 C2 1.410(5) . ?
C1 C19 1.426(5) . ?
C11A C12A 1.410(5) . ?
C11A C10A 1.421(5) . ?
C12 C13 1.411(5) . ?
C36 C35 1.378(6) . ?
C13 C14 1.430(5) . ?
C7A C8A 1.418(5) . ?
C7A C6A 1.407(5) . ?
C20A C2A 1.491(5) . ?
C34 C35 1.366(6) . ?
C31 C30 1.374(5) . ?
C17 C18 1.421(5) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.376(5) . ?
C22A C23A 1.379(5) . ?
C23A H23A 0.9500 . ?
C24 C25 1.376(5) . ?
C8A C9A 1.430(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.370(5) . ?
C19A H19A 0.9500 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C39A C38A 1.497(5) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.370(5) . ?
C35 H35 0.9500 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 C38 1.502(6) . ?
C29A H29A 0.9500 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C41 C40 1.499(6) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40A C41A 1.497(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C9A H9A 0.9500 . ?
C14A H14A 0.9500 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C15 H15 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O2 0.84 1.77 2.612(4) 176.5 . yes
O1A H1A O2A 0.84 1.79 2.628(4) 177.5 1_655 yes
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
Mn1A O1A C39A C38A 95.2(3) . . . . ?
Mn1A N1A C17A C16A 2.0(4) . . . . ?
Mn1A N1A C17A C18A 176.3(2) . . . . ?
Mn1A N1A C1A C19A -175.9(3) . . . . ?
Mn1A N1A C1A C2A 0.5(5) . . . . ?
Mn1A N3A C11A C12A -4.5(5) . . . . ?
Mn1A N3A C11A C10A 175.3(2) . . . . ?
Mn1A N3A C8A C7A 8.1(5) . . . . ?
Mn1A N3A C8A C9A -175.1(2) . . . . ?
Mn1A N2A C3A C4A -164.9(2) . . . . ?
Mn1A N2A C3A C2A 14.7(5) . . . . ?
Mn1A N2A C6A C5A 165.7(2) . . . . ?
Mn1A N2A C6A C7A -14.2(5) . . . . ?
Mn1A N4A C13A C12A 0.0(5) . . . . ?
Mn1A N4A C13A C14A 174.7(3) . . . . ?
Mn1A N4A C16A C17A -2.6(4) . . . . ?
Mn1A N4A C16A C15A -176.3(2) . . . . ?
Mn1 O1 C39 C38 -97.2(4) . . . . ?
Mn1 N3 C11 C12 -13.7(5) . . . . ?
Mn1 N3 C11 C10 164.6(2) . . . . ?
Mn1 N3 C8 C7 13.8(5) . . . . ?
Mn1 N3 C8 C9 -165.5(2) . . . . ?
Mn1 N4 C16 C17 -1.9(4) . . . . ?
Mn1 N4 C16 C15 -175.8(2) . . . . ?
Mn1 N4 C13 C12 -2.7(5) . . . . ?
Mn1 N4 C13 C14 174.4(3) . . . . ?
Mn1 N2 C3 C2 4.2(5) . . . . ?
Mn1 N2 C3 C4 -175.6(2) . . . . ?
Mn1 N2 C6 C7 -8.6(5) . . . . ?
Mn1 N2 C6 C5 175.1(2) . . . . ?
Mn1 N1 C1 C2 1.8(5) . . . . ?
Mn1 N1 C1 C19 -173.3(3) . . . . ?
Mn1 N1 C17 C16 2.8(4) . . . . ?
Mn1 N1 C17 C18 175.3(2) . . . . ?
F9A C27A C26A C31A -179.8(3) . . . . ?
F9A C27A C26A C12A -3.8(5) . . . . ?
F9A C27A C28A F10A 0.6(5) . . . . ?
F9A C27A C28A C29A -179.9(3) . . . . ?
F5 C33 C34 F6 0.3(5) . . . . ?
F5 C33 C34 C35 -178.8(3) . . . . ?
F12 C31 C30 F11 -0.8(5) . . . . ?
F12 C31 C30 C29 177.9(3) . . . . ?
F8A C37A C32A C33A -177.7(3) . . . . ?
F8A C37A C32A C7A 2.2(5) . . . . ?
F9 C27 C28 F10 0.6(5) . . . . ?
F9 C27 C28 C29 -179.5(3) . . . . ?
F9 C27 C26 C12 -4.2(5) . . . . ?
F9 C27 C26 C31 179.1(3) . . . . ?
F1A C21A C20A C25A -179.8(3) . . . . ?
F1A C21A C20A C2A 6.7(5) . . . . ?
F1A C21A C22A F2A -0.2(5) . . . . ?
F1A C21A C22A C23A -179.5(3) . . . . ?
F4A C25A C20A C21A 178.6(3) . . . . ?
F4A C25A C20A C2A -7.6(5) . . . . ?
F6A C34A C33A F5A -0.4(5) . . . . ?
F6A C34A C33A C32A -179.2(3) . . . . ?
F6A C34A C35A C36A -179.9(3) . . . . ?
F12A C31A C26A C27A -177.3(3) . . . . ?
F12A C31A C26A C12A 6.8(5) . . . . ?
F12A C31A C30A F11A -0.1(5) . . . . ?
F12A C31A C30A C29A 178.4(3) . . . . ?
F2A C22A C23A C24A -179.0(3) . . . . ?
F6 C34 C35 C36 -177.5(3) . . . . ?
F7A C36A C37A F8A 0.6(5) . . . . ?
F7A C36A C37A C32A -177.7(3) . . . . ?
F7A C36A C35A C34A 177.3(3) . . . . ?
F1 C21 C22 F2 0.5(5) . . . . ?
F1 C21 C22 C23 -178.5(3) . . . . ?
F11A C30A C29A C28A 177.7(3) . . . . ?
F8 C37 C36 F7 1.3(5) . . . . ?
F8 C37 C36 C35 -179.0(3) . . . . ?
F3 C24 C25 F4 0.2(5) . . . . ?
F3 C24 C25 C20 -179.5(3) . . . . ?
F3A C24A C25A F4A 0.5(5) . . . . ?
F3A C24A C25A C20A -178.9(3) . . . . ?
F3A C24A C23A C22A 179.8(3) . . . . ?
F7 C36 C35 C34 177.4(3) . . . . ?
F10A C28A C29A C30A 179.0(3) . . . . ?
N1A C17A C16A N4A 0.4(5) . . . . ?
N1A C17A C16A C15A 171.4(4) . . . . ?
N1A C17A C18A C19A 0.3(4) . . . . ?
N1A C1A C19A C18A 1.2(4) . . . . ?
N1A C1A C2A C3A -6.5(5) . . . . ?
N1A C1A C2A C20A 173.1(3) . . . . ?
N3A C11A C12A C13A -0.1(6) . . . . ?
N3A C11A C12A C26A -174.7(3) . . . . ?
N3A C11A C10A C9A 0.2(4) . . . . ?
N3A C8A C9A C10A -1.4(4) . . . . ?
N3 C11 C12 C26 -177.0(3) . . . . ?
N3 C11 C12 C13 1.3(6) . . . . ?
N3 C11 C10 C9 -0.3(4) . . . . ?
N3 C8 C9 C10 0.1(4) . . . . ?
N4 C16 C17 N1 -0.6(5) . . . . ?
N4 C16 C17 C18 -169.8(4) . . . . ?
N4 C16 C15 C14 1.2(4) . . . . ?
N4 C13 C14 C15 -0.9(4) . . . . ?
N2A C3A C2A C1A -1.2(6) . . . . ?
N2A C3A C2A C20A 179.2(3) . . . . ?
N2 C3 C2 C20 174.7(3) . . . . ?
N2 C3 C2 C1 -1.1(6) . . . . ?
N2 C3 C4 C5 0.4(4) . . . . ?
N2 C6 C5 C4 1.9(4) . . . . ?
N1 C1 C2 C3 -1.8(6) . . . . ?
N1 C1 C2 C20 -177.8(3) . . . . ?
N1 C1 C19 C18 2.5(4) . . . . ?
N1 C17 C18 C19 -2.2(4) . . . . ?
N4A C13A C12A C26A 177.0(3) . . . . ?
N4A C13A C12A C11A 2.3(5) . . . . ?
N4A C13A C14A C15A -2.3(4) . . . . ?
N4A C16A C15A C14A 2.1(4) . . . . ?
C3 N2 C6 C7 174.7(3) . . . . ?
C3 N2 C6 C5 -1.6(4) . . . . ?
C21A C20A C2A C3A -68.5(5) . . . . ?
C21A C20A C2A C1A 111.9(4) . . . . ?
C21A C22A C23A C24A 0.3(6) . . . . ?
C13A N4A C16A C17A 170.2(3) . . . . ?
C13A N4A C16A C15A -3.6(4) . . . . ?
C31A C26A C12A C13A 68.8(5) . . . . ?
C31A C26A C12A C11A -116.2(4) . . . . ?
C31A C30A C29A C28A -0.8(6) . . . . ?
C32 C7 C6 N2 171.3(3) . . . . ?
C32 C7 C6 C5 -13.1(5) . . . . ?
C32 C7 C8 N3 -174.2(3) . . . . ?
C32 C7 C8 C9 5.1(5) . . . . ?
C32 C33 C34 F6 179.2(3) . . . . ?
C32 C33 C34 C35 0.2(6) . . . . ?
C32 C37 C36 F7 -178.4(3) . . . . ?
C32 C37 C36 C35 1.3(6) . . . . ?
C36A C37A C32A C33A 0.5(5) . . . . ?
C36A C37A C32A C7A -179.6(3) . . . . ?
C37A C36A C35A C34A -0.7(6) . . . . ?
C37A C32A C33A F5A -179.8(3) . . . . ?
C37A C32A C33A C34A -0.9(5) . . . . ?
C37A C32A C7A C8A 67.2(4) . . . . ?
C37A C32A C7A C6A -111.8(4) . . . . ?
C4A C5A C6A N2A -0.3(4) . . . . ?
C4A C5A C6A C7A 179.5(3) . . . . ?
C4A C3A C2A C1A 178.3(3) . . . . ?
C4A C3A C2A C20A -1.3(6) . . . . ?
C27A C26A C12A C13A -106.8(4) . . . . ?
C27A C26A C12A C11A 68.1(5) . . . . ?
C27A C28A C29A C30A -0.5(6) . . . . ?
C7 C32 C33 F5 -1.3(5) . . . . ?
C7 C32 C33 C34 179.8(3) . . . . ?
C7 C32 C37 F8 -0.1(5) . . . . ?
C7 C32 C37 C36 179.6(3) . . . . ?
C7 C6 C5 C4 -174.3(4) . . . . ?
C7 C8 C9 C10 -179.2(3) . . . . ?
C26A C31A C30A F11A -177.5(3) . . . . ?
C26A C31A C30A C29A 1.1(6) . . . . ?
C26A C27A C28A F10A -177.9(3) . . . . ?
C26A C27A C28A C29A 1.6(6) . . . . ?
C33 C32 C7 C6 105.2(4) . . . . ?
C33 C32 C7 C8 -76.9(5) . . . . ?
C33 C32 C37 F8 -179.2(3) . . . . ?
C33 C32 C37 C36 0.5(6) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C6 N2 C3 C2 -179.4(3) . . . . ?
C6 N2 C3 C4 0.8(4) . . . . ?
C6 C7 C8 N3 3.4(6) . . . . ?
C6 C7 C8 C9 -177.3(4) . . . . ?
C6 C5 C4 C3 -1.4(4) . . . . ?
C24A C25A C20A C21A -1.9(5) . . . . ?
C24A C25A C20A C2A 171.8(3) . . . . ?
C11 N3 C8 C7 179.1(3) . . . . ?
C11 N3 C8 C9 -0.3(4) . . . . ?
C11 C12 C13 N4 6.9(6) . . . . ?
C11 C12 C13 C14 -169.4(4) . . . . ?
C23 C24 C25 F4 179.9(3) . . . . ?
C23 C24 C25 C20 0.2(6) . . . . ?
C8 N3 C11 C12 -177.9(3) . . . . ?
C8 N3 C11 C10 0.3(4) . . . . ?
C8 C7 C6 N2 -6.4(6) . . . . ?
C8 C7 C6 C5 169.3(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C32A C7A C8A N3A -173.6(3) . . . . ?
C32A C7A C8A C9A 10.3(5) . . . . ?
C32A C7A C6A N2A 177.0(3) . . . . ?
C32A C7A C6A C5A -2.8(5) . . . . ?
C5A C4A C3A N2A 0.7(4) . . . . ?
C5A C4A C3A C2A -178.9(3) . . . . ?
C17A N1A C1A C19A -1.0(4) . . . . ?
C17A N1A C1A C2A 175.4(3) . . . . ?
C17A C16A C15A C14A -169.2(4) . . . . ?
C17A C18A C19A C1A -0.9(4) . . . . ?
C30A C31A C26A C27A 0.0(5) . . . . ?
C30A C31A C26A C12A -175.9(3) . . . . ?
C16A N4A C13A C12A -171.0(3) . . . . ?
C16A N4A C13A C14A 3.7(4) . . . . ?
C16A C17A C18A C19A 172.1(5) . . . . ?
C16A C15A C14A C13A 0.1(4) . . . . ?
C28A C27A C26A C31A -1.3(5) . . . . ?
C28A C27A C26A C12A 174.6(3) . . . . ?
C27 C26 C12 C11 59.5(5) . . . . ?
C27 C26 C12 C13 -119.0(4) . . . . ?
C27 C26 C31 F12 -176.5(3) . . . . ?
C27 C26 C31 C30 1.8(5) . . . . ?
C37 C32 C7 C6 -73.8(4) . . . . ?
C37 C32 C7 C8 104.1(4) . . . . ?
C37 C32 C33 F5 177.8(3) . . . . ?
C37 C32 C33 C34 -1.2(5) . . . . ?
C37 C36 C35 C34 -2.3(6) . . . . ?
C3A N2A C6A C5A 0.8(4) . . . . ?
C3A N2A C6A C7A -179.1(3) . . . . ?
C3A C4A C5A C6A -0.2(4) . . . . ?
C20 C21 C22 F2 178.9(3) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C25A C24A C23A C22A 0.1(6) . . . . ?
C25A C20A C2A C3A 118.3(4) . . . . ?
C25A C20A C2A C1A -61.4(5) . . . . ?
C33A C34A C35A C36A 0.2(5) . . . . ?
C33A C32A C7A C8A -112.9(4) . . . . ?
C33A C32A C7A C6A 68.1(5) . . . . ?
C28 C29 C30 F11 178.5(3) . . . . ?
C28 C29 C30 C31 -0.2(6) . . . . ?
C28 C27 C26 C12 174.1(3) . . . . ?
C28 C27 C26 C31 -2.6(5) . . . . ?
C35A C34A C33A F5A 179.4(3) . . . . ?
C35A C34A C33A C32A 0.6(6) . . . . ?
C35A C36A C37A F8A 178.6(3) . . . . ?
C35A C36A C37A C32A 0.3(6) . . . . ?
C26 C27 C28 F10 -177.7(3) . . . . ?
C26 C27 C28 C29 2.2(6) . . . . ?
C26 C12 C13 N4 -174.7(3) . . . . ?
C26 C12 C13 C14 9.0(6) . . . . ?
C26 C31 C30 F11 -179.1(3) . . . . ?
C26 C31 C30 C29 -0.4(6) . . . . ?
C16 N4 C13 C12 -175.4(3) . . . . ?
C16 N4 C13 C14 1.7(4) . . . . ?
C16 C17 C18 C19 167.4(5) . . . . ?
C18A C17A C16A N4A -171.2(4) . . . . ?
C18A C17A C16A C15A -0.2(9) . . . . ?
C1A N1A C17A C16A -173.8(3) . . . . ?
C1A N1A C17A C18A 0.5(4) . . . . ?
C21 C20 C2 C3 -67.3(5) . . . . ?
C21 C20 C2 C1 108.8(4) . . . . ?
C21 C20 C25 F4 -179.9(3) . . . . ?
C21 C20 C25 C24 -0.2(6) . . . . ?
C1 N1 C17 C16 -168.7(3) . . . . ?
C1 N1 C17 C18 3.9(4) . . . . ?
C1 C19 C18 C17 -0.2(4) . . . . ?
C11A N3A C8A C7A -175.2(3) . . . . ?
C11A N3A C8A C9A 1.6(4) . . . . ?
C11A C10A C9A C8A 0.7(4) . . . . ?
C12 C11 C10 C9 177.9(4) . . . . ?
C12 C26 C31 F12 6.7(5) . . . . ?
C12 C26 C31 C30 -175.0(3) . . . . ?
C12 C13 C14 C15 175.7(4) . . . . ?
C13 N4 C16 C17 172.1(3) . . . . ?
C13 N4 C16 C15 -1.9(4) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C2 C20 C21 F1 3.9(5) . . . . ?
C2 C20 C21 C22 -174.5(3) . . . . ?
C2 C20 C25 F4 -5.2(6) . . . . ?
C2 C20 C25 C24 174.5(3) . . . . ?
C2 C1 C19 C18 -171.8(4) . . . . ?
C7A C32A C33A F5A 0.3(5) . . . . ?
C7A C32A C33A C34A 179.1(3) . . . . ?
C7A C8A C9A C10A 175.2(3) . . . . ?
C12A C13A C14A C15A 171.5(4) . . . . ?
C12A C11A C10A C9A -180.0(3) . . . . ?
C20A C21A C22A F2A 177.7(3) . . . . ?
C20A C21A C22A C23A -1.6(6) . . . . ?
C22 C23 C24 F3 179.6(3) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C31 C26 C12 C11 -124.0(4) . . . . ?
C31 C26 C12 C13 57.5(5) . . . . ?
C17 N1 C1 C2 171.2(3) . . . . ?
C17 N1 C1 C19 -3.9(4) . . . . ?
C17 C16 C15 C14 -170.3(5) . . . . ?
C22A C21A C20A C25A 2.4(5) . . . . ?
C22A C21A C20A C2A -171.1(3) . . . . ?
C23A C24A C25A F4A -179.8(3) . . . . ?
C23A C24A C25A C20A 0.7(6) . . . . ?
C24 C23 C22 F2 -179.0(3) . . . . ?
C24 C23 C22 C21 0.1(6) . . . . ?
C8A N3A C11A C12A 179.1(3) . . . . ?
C8A N3A C11A C10A -1.1(4) . . . . ?
C8A C7A C6A N2A -1.8(6) . . . . ?
C8A C7A C6A C5A 178.3(3) . . . . ?
C19 C1 C2 C3 171.9(4) . . . . ?
C19 C1 C2 C20 -4.0(6) . . . . ?
C19A C1A C2A C3A 168.9(4) . . . . ?
C19A C1A C2A C20A -11.5(6) . . . . ?
C10A C11A C12A C13A -179.9(3) . . . . ?
C10A C11A C12A C26A 5.6(5) . . . . ?
C6A N2A C3A C4A -0.9(4) . . . . ?
C6A N2A C3A C2A 178.7(3) . . . . ?
C6A C7A C8A N3A 5.3(6) . . . . ?
C6A C7A C8A C9A -170.9(3) . . . . ?
C2A C1A C19A C18A -174.7(4) . . . . ?
C10 C11 C12 C26 5.1(6) . . . . ?
C10 C11 C12 C13 -176.6(4) . . . . ?
C4 C3 C2 C20 -5.5(6) . . . . ?
C4 C3 C2 C1 178.7(4) . . . . ?
C30 C29 C28 F10 179.1(3) . . . . ?
C30 C29 C28 C27 -0.7(6) . . . . ?
C25 C20 C21 F1 178.6(3) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C25 C20 C2 C3 118.3(4) . . . . ?
C25 C20 C2 C1 -65.6(5) . . . . ?
C14A C13A C12A C26A 3.8(6) . . . . ?
C14A C13A C12A C11A -170.9(4) . . . . ?
C15 C16 C17 N1 170.7(4) . . . . ?
C15 C16 C17 C18 1.4(9) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7122(6)
2 0.2878(6)
