# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_mn_plus1
_database_code_depnum_ccdc_archive 'CCDC 2410581'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C79 H42 Br F39 Mn N5, C3.5 H4'
_chemical_formula_sum            'C82.50 H46 Br F39 Mn N5'
_chemical_formula_weight         1983.09
_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 0.0181 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'
Br Br -0.6763 1.2805 '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'

_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                   12.7013(3)
_cell_length_b                   13.2387(3)
_cell_length_c                   24.4356(6)
_cell_angle_alpha                87.5900(10)
_cell_angle_beta                 88.9030(10)
_cell_angle_gamma                83.9410(10)
_cell_volume                     4081.80(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    126
_cell_measurement_theta_max      77.28
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.5368
_exptl_absorpt_correction_T_min  0.4065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0873 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.7573.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1974
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 -1.00 0.0660
-2.00 -1.00 0.00 0.0710
-2.00 0.00 1.00 0.0470
-1.00 2.00 1.00 0.0750
-1.00 0.00 -1.00 0.0730
-1.00 2.00 0.00 0.0820
-1.00 -2.00 1.00 0.1150
-1.00 0.00 0.00 0.0570
-1.00 0.00 1.00 0.0480
-1.00 0.00 2.00 0.0520
-1.00 -1.00 -2.00 0.0610
0.00 2.00 1.00 0.0720
0.00 -2.00 -1.00 0.1050
0.00 1.00 0.00 0.0740
0.00 2.00 -1.00 0.0880
0.00 -1.00 2.00 0.1030
0.00 1.00 -2.00 0.1040
0.00 0.00 -1.00 0.0830
0.00 0.00 1.00 0.0640
0.00 -1.00 -2.00 0.0560
0.00 1.00 2.00 0.0670
1.00 -2.00 -1.00 0.1020
1.00 0.00 1.00 0.0580
1.00 2.00 -1.00 0.0820
1.00 0.00 0.00 0.0410
1.00 1.00 -2.00 0.0810
1.00 0.00 -1.00 0.0460
1.00 0.00 -2.00 0.0640
1.00 1.00 2.00 0.0660
2.00 1.00 1.00 0.0630
2.00 0.00 1.00 0.0480
2.00 0.00 -1.00 0.0390

_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47210
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.420
_diffrn_reflns_theta_min         1.810
_diffrn_ambient_temperature      126.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14480
_reflns_number_total             16626
_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 (Bruker AXS LLC, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         16626
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.134
_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)+(0.0827P)²+2.8798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F31B-C97 \\sim F31A-C97 \\sim F32B-C97 \\sim F15-C97 \\sim F33A-C97 \\sim
F33B-C97
 with sigma of 0.02
 F18B-C58 \\sim F18A-C58 \\sim F16B-C58 \\sim F16A-C58 \\sim F17B-C58 \\sim
F17A-C58
 with sigma of 0.02
 C48B-C40 \\sim C48A-C40 \\sim C49A-C40 \\sim C49B-C40 \\sim C47A-C40 \\sim
C47B-C40
 with sigma of 0.02
 F26A-C68 \\sim F25A-C68 \\sim F27A-C68
 with sigma of 0.02
 F26A-C68 \\sim F26B-C68 \\sim F25A-C68 \\sim F25B-C68 \\sim F27B-C68 \\sim
F27A-C68
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F27B) = Uanis(F26B)
4. Rigid body (RIGU) restrains
 C65, C68, F25A, F25B, F27B, F27A, F26A, F26B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C58, F17A, F17B, F16A, F16B, F18A, F18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C40, C49A, C49B, C47A, C47B, C48A, C48B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N5, C10, C19B, C19A, C18B, C17, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, F26A, F26B, F25A, F25B, F27B, F27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(1)
 Sof(C48B)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C47B)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=Sof(C49B)=Sof(H49A)=Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C18B)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=1-FVAR(2)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(2)
 Sof(F32B)=Sof(F31B)=Sof(F33A)=1-FVAR(3)
 Sof(F33B)=Sof(F31A)=Sof(F15)=FVAR(3)
 Sof(F18B)=Sof(F17B)=Sof(F16B)=1-FVAR(4)
 Sof(F18A)=Sof(F17A)=Sof(F16A)=FVAR(4)
 Sof(F27B)=Sof(F26B)=Sof(F25B)=1-FVAR(5)
 Sof(F27A)=Sof(F26A)=Sof(F25A)=FVAR(5)
 Sof(F7B)=Sof(C37B)=Sof(F9B)=Sof(F8B)=1-FVAR(6)
 Sof(F9A)=Sof(F8A)=Sof(F7A)=Sof(C37A)=FVAR(6)
 Sof(F14B)=Sof(F13B)=Sof(F15B)=1-FVAR(7)
 Sof(F14A)=Sof(F15A)=Sof(F13A)=FVAR(7)
 Sof(F12A)=Sof(F11A)=Sof(F10A)=1-FVAR(8)
 Sof(F10B)=Sof(F11B)=Sof(F12B)=FVAR(8)
 Sof(F21B)=Sof(F19B)=Sof(F20B)=1-FVAR(9)
 Sof(F21A)=Sof(F19A)=Sof(F20A)=FVAR(9)
 Fixed Sof: H102(0.5) C103(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C52(H52), C13(H13), C73(H73), C15(H15), C22(H22), C62(H62),
 C75(H75), C54(H54), C26(H26), C34(H34), C92(H92), C96(H96), C86(H86), C82(H82),
  C56(H56), C24(H24), C43(H43), C94(H94), C84(H84), C45(H45), C64(H64),
 C32(H32), C66(H66), C102(H102), C101(H101), C100(H100)
6.b Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C17(H17A,H17B,H17C), C48B(H48A,H48B,H48C), C18A(H18A,
 H18B,H18C), C47B(H47A,H47B,H47C), C49B(H49A,H49B,H49C), C48A(H48D,H48E,H48F),
 C47A(H47D,H47E,H47F), C49A(H49D,H49E,H49F), C19B(H19D,H19E,H19F), C18B(H18D,
 H18E,H18F), C103(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.75656(2) 0.35510(2) 0.37102(2) 0.04804(10) Uani 1 1 d . . . . .
Mn1 Mn 0.66372(3) 0.33623(3) 0.28179(2) 0.02806(10) Uani 1 1 d . . . . .
F4 F 0.63711(14) 0.37534(12) 0.50511(7) 0.0471(4) Uani 1 1 d . . . . .
F3 F 1.06118(12) -0.21662(11) 0.27068(8) 0.0471(4) Uani 1 1 d . . . . .
F6 F 0.67953(16) 0.48108(14) 0.56227(6) 0.0542(4) Uani 1 1 d . . . . .
F1 F 0.29016(15) 0.88002(12) 0.36846(7) 0.0520(4) Uani 1 1 d . . . . .
F5 F 0.80101(14) 0.39619(14) 0.51575(8) 0.0568(5) Uani 1 1 d . . . . .
F21A F 0.6725(9) 0.0312(12) 0.2961(8) 0.045(3) Uani 0.49(7) 1 d . . P A 1
F23 F 0.54543(18) 0.64857(15) 0.21495(7) 0.0613(5) Uani 1 1 d . . . . .
F35 F 0.74304(16) -0.11782(15) 0.04658(9) 0.0618(5) Uani 1 1 d . . . . .
F36 F 0.60562(15) -0.04125(15) 0.08373(8) 0.0595(5) Uani 1 1 d . . . . .
F19A F 0.685(3) -0.102(2) 0.2528(13) 0.081(5) Uani 0.49(7) 1 d . . P A 1
F22 F 0.45755(18) 0.73792(16) 0.15336(9) 0.0697(5) Uani 1 1 d . . . . .
F24 F 0.61309(19) 0.77016(16) 0.17022(9) 0.0713(6) Uani 1 1 d . . . . .
N1 N 0.51369(16) 0.51789(15) 0.31861(8) 0.0322(4) Uani 1 1 d . . . . .
F38 F 0.8485(2) 0.31311(17) 0.02439(8) 0.0769(6) Uani 1 1 d . . . . .
N3 N 0.83742(15) 0.16051(15) 0.26621(8) 0.0317(4) Uani 1 1 d . . . . .
F10B F 0.323(3) 0.2653(16) 0.2528(11) 0.106(7) Uani 0.36(4) 1 d . . P B 1
F7 F 0.8338(2) 0.36468(15) 0.10677(8) 0.0766(7) Uani 1 1 d . . . . .
N2 N 0.56481(17) 0.31758(16) 0.17332(8) 0.0348(4) Uani 1 1 d . . . . .
F34 F 0.66480(19) 0.01546(17) 0.00635(8) 0.0685(5) Uani 1 1 d . . . . .
F2 F 0.4887(2) 0.20322(17) -0.03410(8) 0.0832(8) Uani 1 1 d . . . . .
F37 F 0.9809(2) 0.29573(18) 0.07801(10) 0.0810(7) Uani 1 1 d . . . . .
F20A F 0.575(2) -0.085(3) 0.3186(9) 0.074(5) Uani 0.49(7) 1 d . . P A 1
F28 F 1.01592(19) 0.3981(2) 0.44332(12) 0.0894(8) Uani 1 1 d . . . . .
N5 N 0.52002(18) 0.20917(17) 0.35320(9) 0.0403(5) Uani 1 1 d . . . . .
F30 F 1.15784(17) 0.3047(2) 0.42931(13) 0.0927(8) Uani 1 1 d . . . . .
F33B F 0.7524(8) 0.1581(9) 0.5175(5) 0.078(3) Uani 0.64(3) 1 d D . P C 1
N4 N 0.8123(2) 0.48690(19) 0.23418(11) 0.0491(6) Uani 1 1 d . . . . .
C71 C 0.90187(17) 0.06869(17) 0.26628(10) 0.0308(5) Uani 1 1 d . . . . .
C3 C 0.76956(18) 0.22606(18) 0.27144(9) 0.0302(5) Uani 1 1 d . . . . .
F9A F 0.9492(13) 0.6842(15) 0.4189(7) 0.132(6) Uani 0.63(2) 1 d . . P D 1
C2 C 0.60263(18) 0.32308(16) 0.21671(10) 0.0301(5) Uani 1 1 d . . . . .
C35 C 0.6957(2) 0.52899(18) 0.46904(9) 0.0341(5) Uani 1 1 d . . . . .
C38 C 0.7037(2) 0.4444(2) 0.51242(11) 0.0396(6) Uani 1 1 d . . . . .
C36 C 0.6031(2) 0.55165(18) 0.44002(10) 0.0325(5) Uani 1 1 d . . . . .
H36 H 0.546537 0.510594 0.445519 0.039 Uiso 1 1 calc R U . . .
C1 C 0.56978(19) 0.44889(18) 0.30305(9) 0.0306(5) Uani 1 1 d . . . . .
C72 C 0.91135(18) 0.01331(18) 0.21834(11) 0.0331(5) Uani 1 1 d . . . . .
C16 C 0.4918(2) 0.66532(18) 0.37339(9) 0.0329(5) Uani 1 1 d . . . . .
F14A F 0.145(2) 0.5921(18) 0.0941(6) 0.106(6) Uani 0.46(5) 1 d . . P E 1
C11 C 0.45343(19) 0.60595(17) 0.33386(9) 0.0313(5) Uani 1 1 d . . . . .
C31 C 0.5927(2) 0.63430(18) 0.40285(9) 0.0334(5) Uani 1 1 d . . . . .
C46 C 0.5041(2) 0.1972(2) 0.11350(11) 0.0385(5) Uani 1 1 d . . . . .
C52 C 0.5574(2) 0.08546(18) 0.19739(10) 0.0343(5) Uani 1 1 d . . . . .
H52 H 0.624599 0.110827 0.197182 0.041 Uiso 1 1 calc R U . . .
C51 C 0.4825(2) 0.12340(18) 0.15928(10) 0.0357(5) Uani 1 1 d . . . . .
C21 C 0.31622(19) 0.5793(2) 0.26300(11) 0.0361(5) Uani 1 1 d . . . . .
C41 C 0.5417(2) 0.29135(19) 0.12127(10) 0.0370(5) Uani 1 1 d . . . . .
C13 C 0.3024(2) 0.72986(19) 0.32012(11) 0.0376(5) Uani 1 1 d . . . . .
H13 H 0.237121 0.752518 0.303046 0.045 Uiso 1 1 calc R U . . .
F11B F 0.253(2) 0.2815(14) 0.1776(7) 0.083(6) Uani 0.36(4) 1 d . . P B 1
C73 C 0.96557(19) -0.08421(19) 0.22090(12) 0.0364(5) Uani 1 1 d . . . . .
H73 H 0.972161 -0.123977 0.189307 0.044 Uiso 1 1 calc R U . . .
C81 C 0.8657(2) 0.0552(2) 0.16624(11) 0.0376(5) Uani 1 1 d . . . . .
C5 C 0.5746(2) 0.25227(18) 0.32397(10) 0.0347(5) Uani 1 1 d . . . . .
C91 C 0.9473(2) 0.0927(2) 0.36441(10) 0.0385(5) Uani 1 1 d . . . . .
F8A F 0.8488(9) 0.8071(7) 0.4597(5) 0.084(2) Uani 0.63(2) 1 d . . P D 1
C76 C 0.95030(18) 0.03068(19) 0.31487(10) 0.0332(5) Uani 1 1 d . . . . .
C74 C 1.00890(18) -0.12177(18) 0.26913(12) 0.0371(5) Uani 1 1 d . . . . .
C12 C 0.3576(2) 0.63698(18) 0.30693(10) 0.0333(5) Uani 1 1 d . . . . .
C14 C 0.3435(2) 0.78838(19) 0.35807(11) 0.0395(6) Uani 1 1 d . . . . .
C15 C 0.4357(2) 0.75849(19) 0.38545(10) 0.0378(5) Uani 1 1 d . . . . .
H15 H 0.460795 0.800217 0.411987 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2816(2) 0.6320(2) 0.21472(11) 0.0418(6) Uani 1 1 d . . . . .
H22 H 0.285638 0.703175 0.210921 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7558(2) 0.42874(19) 0.25080(11) 0.0374(5) Uani 1 1 d . . . . .
C57 C 0.6182(2) -0.0375(2) 0.27379(11) 0.0405(6) Uani 1 1 d . . . . .
C62 C 0.5602(2) 0.5265(2) 0.12176(11) 0.0417(6) Uani 1 1 d . . . . .
H62 H 0.510291 0.506957 0.148555 0.050 Uiso 1 1 calc R U . . .
C53 C 0.5343(2) 0.00997(19) 0.23616(11) 0.0366(5) Uani 1 1 d . . . . .
F18A F 0.2410(5) -0.1039(3) 0.2165(3) 0.074(2) Uani 0.529(10) 1 d D . P F 1
C75 C 1.00417(19) -0.06706(19) 0.31612(11) 0.0370(5) Uani 1 1 d . . . . .
H75 H 1.036928 -0.095323 0.348728 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4347(2) -0.0239(2) 0.23875(12) 0.0425(6) Uani 1 1 d . . . . .
H54 H 0.418594 -0.074179 0.265620 0.051 Uiso 1 1 calc R U . . .
F31A F 0.8879(9) 0.0804(16) 0.5538(3) 0.127(5) Uani 0.64(3) 1 d D . P C 1
F29 F 1.0695(3) 0.3706(2) 0.36181(11) 0.1224(13) Uani 1 1 d . . . . .
C26 C 0.3082(2) 0.4751(2) 0.26784(12) 0.0423(6) Uani 1 1 d . . . . .
H26 H 0.330160 0.437657 0.300391 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7799(2) 0.5856(2) 0.46084(11) 0.0446(6) Uani 1 1 d . . . . .
H34 H 0.843800 0.568751 0.480297 0.053 Uiso 1 1 calc R U . . .
C92 C 0.8947(2) 0.0627(2) 0.41199(11) 0.0465(7) Uani 1 1 d . . . . .
H92 H 0.858608 0.003332 0.412954 0.056 Uiso 1 1 calc R U . . .
C96 C 1.0003(2) 0.1786(2) 0.36406(11) 0.0410(6) Uani 1 1 d . . . . .
H96 H 1.036420 0.199114 0.331736 0.049 Uiso 1 1 calc R U . . .
C86 C 0.8875(2) 0.1514(2) 0.14626(11) 0.0409(6) Uani 1 1 d . . . . .
H86 H 0.928965 0.191144 0.167018 0.049 Uiso 1 1 calc R U . . .
F15A F 0.280(2) 0.663(3) 0.0900(10) 0.148(10) Uani 0.46(5) 1 d . . P E 1
C82 C 0.8036(2) -0.0013(2) 0.13527(12) 0.0417(6) Uani 1 1 d . . . . .
H82 H 0.789319 -0.067205 0.148239 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5977(2) 0.6207(2) 0.12333(11) 0.0440(6) Uani 1 1 d . . . . .
C42 C 0.5569(3) 0.3590(2) 0.07594(11) 0.0447(6) Uani 1 1 d . . . . .
C56 C 0.3833(2) 0.0879(2) 0.16123(12) 0.0422(6) Uani 1 1 d . . . . .
H56 H 0.331666 0.112415 0.134900 0.051 Uiso 1 1 calc R U . . .
C61 C 0.5955(3) 0.4606(2) 0.08114(12) 0.0463(6) Uani 1 1 d . . . . .
F13A F 0.1428(16) 0.7293(12) 0.1315(6) 0.080(4) Uani 0.46(5) 1 d . . P E 1
C95 C 1.0012(2) 0.2353(2) 0.41080(12) 0.0492(7) Uani 1 1 d . . . . .
F27A F 0.8692(5) 0.5459(5) -0.0002(3) 0.105(2) Uani 0.647(10) 1 d D . P G 1
C25 C 0.2678(2) 0.4261(2) 0.22479(15) 0.0506(7) Uani 1 1 d . . . . .
C83 C 0.7629(2) 0.0379(2) 0.08590(12) 0.0446(6) Uani 1 1 d . . . . .
C10 C 0.4618(3) 0.1705(2) 0.39969(12) 0.0509(7) Uani 1 1 d . . . . .
C24 C 0.2351(3) 0.4786(3) 0.17695(14) 0.0543(7) Uani 1 1 d . . . . .
H24 H 0.208549 0.444188 0.147676 0.065 Uiso 1 1 calc R U . . .
F12B F 0.1656(17) 0.2958(14) 0.2479(14) 0.098(5) Uani 0.36(4) 1 d . . P B 1
C55 C 0.3594(2) 0.0163(2) 0.20178(14) 0.0462(6) Uani 1 1 d . . . . .
C43 C 0.5377(3) 0.3281(2) 0.02348(12) 0.0563(8) Uani 1 1 d . . . . .
H43 H 0.548194 0.371533 -0.007639 0.068 Uiso 1 1 calc R U . . .
C94 C 0.9480(3) 0.2062(3) 0.45800(12) 0.0530(8) Uani 1 1 d . . . . .
H94 H 0.947855 0.244951 0.489840 0.064 Uiso 1 1 calc R U . . .
C85 C 0.8483(3) 0.1883(2) 0.09596(12) 0.0475(6) Uani 1 1 d . . . . .
F7A F 0.8414(9) 0.8010(10) 0.3738(4) 0.095(4) Uani 0.63(2) 1 d . . P D 1
C84 C 0.7851(3) 0.1323(2) 0.06512(12) 0.0492(7) Uani 1 1 d . . . . .
H84 H 0.758073 0.158371 0.030790 0.059 Uiso 1 1 calc R U . . .
C67 C 0.5544(3) 0.6937(2) 0.16548(13) 0.0487(7) Uani 1 1 d . . . . .
C45 C 0.4837(3) 0.1698(2) 0.06074(12) 0.0496(7) Uani 1 1 d . . . . .
H45 H 0.456252 0.107101 0.054962 0.060 Uiso 1 1 calc R U . . .
C64 C 0.6728(3) 0.6505(2) 0.08571(13) 0.0543(8) Uani 1 1 d . . . . .
H64 H 0.699411 0.714569 0.087892 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2418(3) 0.5821(3) 0.17255(12) 0.0517(7) Uani 1 1 d . . . . .
C32 C 0.6766(3) 0.6927(2) 0.39516(12) 0.0490(7) Uani 1 1 d . . . . .
H32 H 0.670359 0.750061 0.370271 0.059 Uiso 1 1 calc R U . . .
C98 C 1.0598(3) 0.3267(3) 0.41111(15) 0.0612(9) Uani 1 1 d . . . . .
C93 C 0.8958(3) 0.1211(3) 0.45821(11) 0.0542(8) Uani 1 1 d . . . . .
C87 C 0.6946(2) -0.0274(2) 0.05493(13) 0.0496(7) Uani 1 1 d . . . . .
C33 C 0.7694(3) 0.6677(3) 0.42364(13) 0.0571(9) Uani 1 1 d . . . . .
F15 F 0.7911(17) 0.0042(8) 0.5049(5) 0.121(5) Uani 0.64(3) 1 d D . P C 1
C88 C 0.8772(3) 0.2901(3) 0.07583(14) 0.0591(8) Uani 1 1 d . . . . .
C40 C 0.8886(3) 0.5602(3) 0.23169(17) 0.0633(9) Uani 1 1 d D . . . .
C44 C 0.5034(3) 0.2339(3) 0.01716(12) 0.0600(9) Uani 1 1 d . . . . .
C65 C 0.7079(3) 0.5858(2) 0.04534(15) 0.0650(10) Uani 1 1 d . . . . .
C66 C 0.6695(3) 0.4922(2) 0.04245(14) 0.0612(9) Uani 1 1 d . . . . .
H66 H 0.693517 0.448721 0.013829 0.073 Uiso 1 1 calc R U . . .
C97 C 0.8371(3) 0.0927(3) 0.50908(14) 0.0700(11) Uani 1 1 d D . . . .
C58 C 0.2493(3) -0.0140(3) 0.20588(18) 0.0687(10) Uani 1 1 d D . . . .
C28 C 0.2563(3) 0.3149(3) 0.2322(2) 0.0690(11) Uani 1 1 d . . . . .
F26A F 0.8595(4) 0.6777(4) 0.0284(2) 0.107(2) Uani 0.647(10) 1 d D . P G 1
C27 C 0.2077(4) 0.6424(4) 0.12057(15) 0.0727(11) Uani 1 1 d . . . . .
F17A F 0.1922(6) 0.0388(7) 0.2458(4) 0.108(3) Uani 0.529(10) 1 d D . P F 1
C37A C 0.8528(10) 0.7429(12) 0.4173(6) 0.064(3) Uani 0.63(2) 1 d . . P D 1
F16A F 0.1873(5) 0.0223(7) 0.1627(3) 0.106(3) Uani 0.529(10) 1 d D . P F 1
F25A F 0.7578(6) 0.6687(9) -0.0352(3) 0.163(5) Uani 0.647(10) 1 d D . P G 1
C19A C 0.385(2) 0.111(2) 0.3850(10) 0.066(4) Uani 0.42(4) 1 d . . P H 1
H19A H 0.355325 0.079710 0.417928 0.099 Uiso 0.42(4) 1 calc R U P H 1
H19B H 0.416715 0.058134 0.361125 0.099 Uiso 0.42(4) 1 calc R U P H 1
H19C H 0.329003 0.153680 0.365381 0.099 Uiso 0.42(4) 1 calc R U P H 1
C17 C 0.4272(4) 0.2595(4) 0.43531(18) 0.0835(14) Uani 1 1 d . . . . .
H17A H 0.387591 0.313628 0.413221 0.125 Uiso 1 1 calc R U . . .
H17B H 0.489795 0.285217 0.450305 0.125 Uiso 1 1 calc R U . . .
H17C H 0.382008 0.237116 0.465421 0.125 Uiso 1 1 calc R U . . .
C68 C 0.7916(4) 0.6162(3) 0.00410(19) 0.0955(15) Uani 1 1 d D . . . .
C102 C 1.0632(3) 0.0535(5) 0.0304(2) 0.0894(16) Uani 1 1 d . . . . .
H102 H 1.106710 0.091300 0.051138 0.107 Uiso 0.5 1 calc R U P I 2
C101 C 1.0480(4) -0.0435(5) 0.0468(2) 0.0917(15) Uani 1 1 d . . . . .
H101 H 1.080916 -0.073824 0.078950 0.110 Uiso 1 1 calc R U . . .
C100 C 0.9846(4) -0.0972(4) 0.0167(3) 0.0945(16) Uani 1 1 d . . . . .
H100 H 0.973520 -0.164786 0.028079 0.113 Uiso 1 1 calc R U . . .
C48B C 0.9886(11) 0.493(2) 0.2463(16) 0.146(12) Uani 0.363(18) 1 d D . P J 1
H48A H 0.979412 0.459362 0.282288 0.219 Uiso 0.363(18) 1 calc R U P J 1
H48B H 1.047965 0.534536 0.247334 0.219 Uiso 0.363(18) 1 calc R U P J 1
H48C H 1.003332 0.441574 0.218682 0.219 Uiso 0.363(18) 1 calc R U P J 1
C18A C 0.5564(17) 0.1100(18) 0.4343(7) 0.086(5) Uani 0.42(4) 1 d . . P H 1
H18A H 0.531525 0.096113 0.471830 0.130 Uiso 0.42(4) 1 calc R U P H 1
H18B H 0.615952 0.151308 0.435142 0.130 Uiso 0.42(4) 1 calc R U P H 1
H18C H 0.579480 0.045646 0.417144 0.130 Uiso 0.42(4) 1 calc R U P H 1
C47B C 0.8550(17) 0.6282(18) 0.2811(9) 0.116(9) Uani 0.363(18) 1 d D . P J 1
H47A H 0.809625 0.592202 0.306366 0.174 Uiso 0.363(18) 1 calc R U P J 1
H47B H 0.815896 0.691922 0.267591 0.174 Uiso 0.363(18) 1 calc R U P J 1
H47C H 0.918224 0.643201 0.300236 0.174 Uiso 0.363(18) 1 calc R U P J 1
C49B C 0.8903(15) 0.6183(12) 0.1788(6) 0.087(5) Uani 0.363(18) 1 d D . P J 1
H49A H 0.899923 0.571018 0.148901 0.130 Uiso 0.363(18) 1 calc R U P J 1
H49B H 0.948831 0.660950 0.178207 0.130 Uiso 0.363(18) 1 calc R U P J 1
H49C H 0.823150 0.661393 0.174316 0.130 Uiso 0.363(18) 1 calc R U P J 1
C48A C 0.9777(8) 0.5321(7) 0.2705(5) 0.080(3) Uani 0.637(18) 1 d D . P J 2
H48D H 0.949346 0.527167 0.308039 0.119 Uiso 0.637(18) 1 calc R U P J 2
H48E H 1.027066 0.584229 0.267990 0.119 Uiso 0.637(18) 1 calc R U P J 2
H48F H 1.014975 0.466364 0.261042 0.119 Uiso 0.637(18) 1 calc R U P J 2
C47A C 0.8272(7) 0.6609(5) 0.2412(8) 0.128(6) Uani 0.637(18) 1 d D . P J 2
H47D H 0.774098 0.676091 0.212654 0.192 Uiso 0.637(18) 1 calc R U P J 2
H47E H 0.875524 0.714029 0.240142 0.192 Uiso 0.637(18) 1 calc R U P J 2
H47F H 0.791717 0.658674 0.277176 0.192 Uiso 0.637(18) 1 calc R U P J 2
C49A C 0.9361(9) 0.5575(15) 0.1723(4) 0.130(5) Uani 0.637(18) 1 d D . P J 2
H49D H 0.972714 0.489927 0.166232 0.195 Uiso 0.637(18) 1 calc R U P J 2
H49E H 0.986435 0.608572 0.167606 0.195 Uiso 0.637(18) 1 calc R U P J 2
H49F H 0.878962 0.572442 0.145875 0.195 Uiso 0.637(18) 1 calc R U P J 2
C19B C 0.3522(15) 0.1375(15) 0.3749(9) 0.069(3) Uani 0.58(4) 1 d . . P H 2
H19D H 0.369303 0.084769 0.348205 0.103 Uiso 0.58(4) 1 calc R U P H 2
H19E H 0.312702 0.196909 0.356880 0.103 Uiso 0.58(4) 1 calc R U P H 2
H19F H 0.308961 0.111018 0.404753 0.103 Uiso 0.58(4) 1 calc R U P H 2
C18B C 0.519(2) 0.075(2) 0.4237(11) 0.131(10) Uani 0.58(4) 1 d . . P H 2
H18D H 0.473967 0.044857 0.451743 0.196 Uiso 0.58(4) 1 calc R U P H 2
H18E H 0.584735 0.089935 0.440370 0.196 Uiso 0.58(4) 1 calc R U P H 2
H18F H 0.535667 0.026140 0.394753 0.196 Uiso 0.58(4) 1 calc R U P H 2
F32B F 0.851(2) -0.0053(9) 0.5198(7) 0.102(6) Uani 0.36(3) 1 d D . P C 2
F31B F 0.8867(17) 0.130(2) 0.5523(5) 0.101(6) Uani 0.36(3) 1 d D . P C 2
F33A F 0.7362(10) 0.121(2) 0.5108(10) 0.087(6) Uani 0.36(3) 1 d D . P C 2
F18B F 0.2362(6) -0.0708(11) 0.2526(6) 0.174(7) Uani 0.471(10) 1 d D . P F 2
F17B F 0.1783(4) 0.0508(5) 0.2045(6) 0.099(4) Uani 0.471(10) 1 d D . P F 2
F16B F 0.2404(6) -0.0857(9) 0.1687(7) 0.178(6) Uani 0.471(10) 1 d D . P F 2
F27B F 0.8359(19) 0.5457(7) -0.0251(8) 0.144(5) Uani 0.353(10) 1 d D . P G 2
F26B F 0.7704(17) 0.7122(6) -0.0111(6) 0.144(5) Uani 0.353(10) 1 d D . P G 2
F25B F 0.7412(11) 0.6016(8) -0.0496(3) 0.142(4) Uani 0.353(10) 1 d D . P G 2
F7B F 0.8883(12) 0.7386(18) 0.3561(4) 0.084(5) Uani 0.37(2) 1 d . . P D 2
C37B C 0.877(3) 0.7079(17) 0.4108(13) 0.076(8) Uani 0.37(2) 1 d . . P D 2
F9B F 0.9621(18) 0.6753(18) 0.4259(7) 0.078(4) Uani 0.37(2) 1 d . . P D 2
F8B F 0.8706(12) 0.7956(11) 0.4344(9) 0.082(4) Uani 0.37(2) 1 d . . P D 2
F14B F 0.1263(13) 0.6076(14) 0.0956(5) 0.083(3) Uani 0.54(5) 1 d . . P E 2
F13B F 0.196(4) 0.7381(10) 0.1262(8) 0.125(9) Uani 0.54(5) 1 d . . P E 2
F15B F 0.2920(15) 0.6303(19) 0.0834(6) 0.111(5) Uani 0.54(5) 1 d . . P E 2
F12A F 0.1885(14) 0.2970(8) 0.2771(12) 0.120(6) Uani 0.64(4) 1 d . . P B 2
F11A F 0.2241(14) 0.2705(10) 0.1910(9) 0.118(5) Uani 0.64(4) 1 d . . P B 2
F10A F 0.3486(7) 0.2591(8) 0.2506(4) 0.054(2) Uani 0.64(4) 1 d . . P B 2
F21B F 0.6641(15) 0.0255(14) 0.3025(9) 0.062(4) Uani 0.51(7) 1 d . . P A 2
F19B F 0.7017(9) -0.0873(10) 0.2433(6) 0.050(2) Uani 0.51(7) 1 d . . P A 2
F20B F 0.5892(18) -0.113(2) 0.3048(14) 0.080(5) Uani 0.51(7) 1 d . . P A 2
C103 C 1.1321(12) 0.0994(16) 0.0721(7) 0.150(6) Uani 0.5 1 d . . P K 1
H10A H 1.086885 0.128712 0.101595 0.225 Uiso 0.5 1 calc R U P K 1
H10B H 1.169575 0.152622 0.053769 0.225 Uiso 0.5 1 calc R U P K 1
H10C H 1.183675 0.045951 0.087527 0.225 Uiso 0.5 1 calc R U P K 1


_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
Br1 Mn1 2.5324(4) . ?
Mn1 C3 1.898(2) . ?
Mn1 C2 1.806(2) . ?
Mn1 C1 1.893(2) . ?
Mn1 C5 1.924(3) . ?
Mn1 C4 1.906(3) . ?
F4 C38 1.330(3) . ?
F3 C74 1.357(3) . ?
F6 C38 1.348(3) . ?
F1 C14 1.357(3) . ?
F5 C38 1.332(3) . ?
F21A C57 1.336(14) . ?
F23 C67 1.334(3) . ?
F35 C87 1.309(4) . ?
F36 C87 1.345(4) . ?
F19A C57 1.26(2) . ?
F22 C67 1.339(4) . ?
F24 C67 1.329(4) . ?
N1 C1 1.170(3) . ?
N1 C11 1.386(3) . ?
F38 C88 1.330(4) . ?
N3 C71 1.392(3) . ?
N3 C3 1.166(3) . ?
F10B C28 1.13(3) . ?
F7 C88 1.335(4) . ?
N2 C2 1.180(3) . ?
N2 C41 1.378(3) . ?
F34 C87 1.338(4) . ?
F2 C44 1.355(4) . ?
F37 C88 1.329(5) . ?
F20A C57 1.37(2) . ?
F28 C98 1.326(4) . ?
N5 C5 1.161(3) . ?
N5 C10 1.449(3) . ?
F30 C98 1.330(4) . ?
F33B C97 1.326(7) . ?
N4 C4 1.162(4) . ?
N4 C40 1.441(4) . ?
C71 C72 1.405(3) . ?
C71 C76 1.398(3) . ?
F9A C37A 1.38(2) . ?
C35 C38 1.506(3) . ?
C35 C36 1.384(4) . ?
C35 C34 1.377(4) . ?
C36 H36 0.9500 . ?
C36 C31 1.389(3) . ?
C72 C73 1.397(3) . ?
C72 C81 1.471(4) . ?
C16 C11 1.397(4) . ?
C16 C31 1.493(4) . ?
C16 C15 1.397(3) . ?
F14A C27 1.294(15) . ?
C11 C12 1.410(3) . ?
C31 C32 1.387(4) . ?
C46 C51 1.495(3) . ?
C46 C41 1.403(4) . ?
C46 C45 1.390(4) . ?
C52 H52 0.9500 . ?
C52 C51 1.385(4) . ?
C52 C53 1.397(3) . ?
C51 C56 1.390(4) . ?
C21 C12 1.478(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.394(4) . ?
C41 C42 1.419(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.396(3) . ?
C13 C14 1.377(4) . ?
F11B C28 1.425(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.363(4) . ?
C81 C86 1.398(4) . ?
C81 C82 1.396(4) . ?
C91 C76 1.488(4) . ?
C91 C92 1.394(4) . ?
C91 C96 1.381(4) . ?
F8A C37A 1.364(16) . ?
C76 C75 1.398(3) . ?
C74 C75 1.380(4) . ?
C14 C15 1.373(4) . ?
C15 H15 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.379(4) . ?
C57 C53 1.491(4) . ?
C57 F21B 1.301(15) . ?
C57 F19B 1.407(13) . ?
C57 F20B 1.31(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(4) . ?
C62 C61 1.386(4) . ?
C53 C54 1.386(4) . ?
F18A C58 1.223(6) . ?
C75 H75 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
F31A C97 1.276(8) . ?
F29 C98 1.325(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.396(5) . ?
C96 H96 0.9500 . ?
C96 C95 1.395(4) . ?
C86 H86 0.9500 . ?
C86 C85 1.385(4) . ?
F15A C27 1.22(2) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(4) . ?
C63 C67 1.499(4) . ?
C63 C64 1.387(4) . ?
C42 C61 1.490(4) . ?
C42 C43 1.396(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.394(4) . ?
C61 C66 1.402(4) . ?
F13A C27 1.375(15) . ?
C95 C94 1.387(5) . ?
C95 C98 1.486(5) . ?
F27A C68 1.288(7) . ?
C25 C24 1.382(5) . ?
C25 C28 1.498(5) . ?
C83 C84 1.383(4) . ?
C83 C87 1.520(4) . ?
C10 C19A 1.37(2) . ?
C10 C17 1.517(5) . ?
C10 C18A 1.606(17) . ?
C10 C19B 1.636(17) . ?
C10 C18B 1.498(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(5) . ?
F12B C28 1.25(2) . ?
C55 C58 1.495(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(5) . ?
C94 H94 0.9500 . ?
C94 C93 1.366(5) . ?
C85 C84 1.400(4) . ?
C85 C88 1.496(4) . ?
F7A C37A 1.288(14) . ?
C84 H84 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.370(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.370(5) . ?
C23 C27 1.517(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C93 C97 1.492(5) . ?
C33 C37A 1.529(11) . ?
C33 C37B 1.53(3) . ?
F15 C97 1.372(9) . ?
C40 C48B 1.511(12) . ?
C40 C47B 1.562(11) . ?
C40 C49B 1.476(11) . ?
C40 C48A 1.498(8) . ?
C40 C47A 1.497(8) . ?
C40 C49A 1.561(10) . ?
C65 C66 1.384(5) . ?
C65 C68 1.524(5) . ?
C66 H66 0.9500 . ?
C97 F32B 1.308(11) . ?
C97 F31B 1.375(11) . ?
C97 F33A 1.297(12) . ?
C58 F17A 1.375(7) . ?
C58 F16A 1.368(6) . ?
C58 F18B 1.358(8) . ?
C58 F17B 1.178(6) . ?
C58 F16B 1.357(9) . ?
C28 F12A 1.410(16) . ?
C28 F11A 1.282(15) . ?
C28 F10A 1.390(11) . ?
F26A C68 1.402(6) . ?
C27 F14B 1.342(13) . ?
C27 F13B 1.274(13) . ?
C27 F15B 1.39(2) . ?
F25A C68 1.220(8) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C68 F27B 1.276(10) . ?
C68 F26B 1.310(10) . ?
C68 F25B 1.499(11) . ?
C102 H102 0.9500 . ?
C102 C101 1.363(8) . ?
C102 C100 1.386(8) 2_755 ?
C102 C103 1.540(15) . ?
C101 H101 0.9500 . ?
C101 C100 1.372(8) . ?
C100 H100 0.9500 . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C49B H49A 0.9800 . ?
C49B H49B 0.9800 . ?
C49B H49C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
F27B F25B 1.47(3) . ?
F7B C37B 1.39(3) . ?
C37B F9B 1.19(4) . ?
C37B F8B 1.31(2) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?

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
C3 Mn1 Br1 84.78(7) . . ?
C3 Mn1 C5 92.57(10) . . ?
C3 Mn1 C4 90.33(10) . . ?
C2 Mn1 Br1 177.66(7) . . ?
C2 Mn1 C3 93.85(10) . . ?
C2 Mn1 C1 95.62(10) . . ?
C2 Mn1 C5 96.10(10) . . ?
C2 Mn1 C4 92.31(11) . . ?
C1 Mn1 Br1 85.73(7) . . ?
C1 Mn1 C3 170.51(10) . . ?
C1 Mn1 C5 86.92(10) . . ?
C1 Mn1 C4 88.80(10) . . ?
C5 Mn1 Br1 85.86(8) . . ?
C4 Mn1 Br1 85.81(8) . . ?
C4 Mn1 C5 170.90(11) . . ?
C1 N1 C11 174.2(2) . . ?
C3 N3 C71 166.6(2) . . ?
C2 N2 C41 165.2(3) . . ?
C5 N5 C10 165.9(3) . . ?
C4 N4 C40 161.9(3) . . ?
N3 C71 C72 119.1(2) . . ?
N3 C71 C76 119.3(2) . . ?
C76 C71 C72 121.5(2) . . ?
N3 C3 Mn1 177.2(2) . . ?
N2 C2 Mn1 177.4(2) . . ?
C36 C35 C38 120.1(2) . . ?
C34 C35 C38 118.7(2) . . ?
C34 C35 C36 121.1(2) . . ?
F4 C38 F6 105.7(2) . . ?
F4 C38 F5 107.8(2) . . ?
F4 C38 C35 113.2(2) . . ?
F6 C38 C35 110.7(2) . . ?
F5 C38 F6 106.5(2) . . ?
F5 C38 C35 112.5(2) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C31 120.1(2) . . ?
C31 C36 H36 119.9 . . ?
N1 C1 Mn1 176.8(2) . . ?
C71 C72 C81 121.8(2) . . ?
C73 C72 C71 118.4(2) . . ?
C73 C72 C81 119.8(2) . . ?
C11 C16 C31 122.5(2) . . ?
C11 C16 C15 119.5(2) . . ?
C15 C16 C31 118.0(2) . . ?
N1 C11 C16 119.3(2) . . ?
N1 C11 C12 119.4(2) . . ?
C16 C11 C12 121.2(2) . . ?
C36 C31 C16 121.8(2) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 C16 119.1(2) . . ?
C41 C46 C51 123.6(2) . . ?
C45 C46 C51 117.0(2) . . ?
C45 C46 C41 119.4(2) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C51 C46 123.5(2) . . ?
C52 C51 C56 119.2(2) . . ?
C56 C51 C46 117.2(2) . . ?
C22 C21 C12 118.6(2) . . ?
C26 C21 C12 123.0(2) . . ?
C26 C21 C22 118.4(3) . . ?
N2 C41 C46 119.6(2) . . ?
N2 C41 C42 119.9(2) . . ?
C46 C41 C42 120.5(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.5(2) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 C72 119.4(2) . . ?
C74 C73 H73 120.3 . . ?
C86 C81 C72 119.8(2) . . ?
C82 C81 C72 120.9(2) . . ?
C82 C81 C86 119.2(3) . . ?
N5 C5 Mn1 173.2(2) . . ?
C92 C91 C76 120.5(3) . . ?
C96 C91 C76 119.9(2) . . ?
C96 C91 C92 119.5(3) . . ?
C71 C76 C91 121.4(2) . . ?
C71 C76 C75 118.7(2) . . ?
C75 C76 C91 119.8(2) . . ?
F3 C74 C73 118.4(2) . . ?
F3 C74 C75 118.4(2) . . ?
C73 C74 C75 123.1(2) . . ?
C11 C12 C21 123.2(2) . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C21 118.4(2) . . ?
F1 C14 C13 118.1(2) . . ?
F1 C14 C15 118.8(3) . . ?
C15 C14 C13 123.1(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 H15 120.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
N4 C4 Mn1 177.0(3) . . ?
F21A C57 F20A 103.2(12) . . ?
F21A C57 C53 112.6(7) . . ?
F19A C57 F21A 107.2(15) . . ?
F19A C57 F20A 106.8(12) . . ?
F19A C57 C53 115.3(9) . . ?
F20A C57 C53 111.0(10) . . ?
F21B C57 C53 115.5(8) . . ?
F21B C57 F19B 104.0(10) . . ?
F21B C57 F20B 110.9(13) . . ?
F19B C57 C53 109.8(6) . . ?
F20B C57 C53 114.0(10) . . ?
F20B C57 F19B 101.1(14) . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C52 C53 C57 120.1(2) . . ?
C54 C53 C52 120.5(2) . . ?
C54 C53 C57 119.4(2) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 C76 118.8(2) . . ?
C74 C75 H75 120.6 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.1(2) . . ?
C55 C54 H54 120.5 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C91 C92 H92 120.4 . . ?
C91 C92 C93 119.1(3) . . ?
C93 C92 H92 120.4 . . ?
C91 C96 H96 119.8 . . ?
C91 C96 C95 120.5(3) . . ?
C95 C96 H96 119.8 . . ?
C81 C86 H86 120.3 . . ?
C85 C86 C81 119.5(3) . . ?
C85 C86 H86 120.3 . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.8 . . ?
C62 C63 C67 119.6(2) . . ?
C62 C63 C64 121.4(3) . . ?
C64 C63 C67 119.0(3) . . ?
C41 C42 C61 123.4(2) . . ?
C43 C42 C41 118.5(3) . . ?
C43 C42 C61 118.0(2) . . ?
C51 C56 H56 120.0 . . ?
C51 C56 C55 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C62 C61 C42 123.2(3) . . ?
C62 C61 C66 118.2(3) . . ?
C66 C61 C42 118.6(3) . . ?
C96 C95 C98 120.8(3) . . ?
C94 C95 C96 120.1(3) . . ?
C94 C95 C98 119.1(3) . . ?
C26 C25 C28 118.4(3) . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 C28 120.2(3) . . ?
C82 C83 C84 121.1(3) . . ?
C82 C83 C87 117.4(3) . . ?
C84 C83 C87 121.5(3) . . ?
N5 C10 C17 107.4(3) . . ?
N5 C10 C18A 100.8(8) . . ?
N5 C10 C19B 105.8(7) . . ?
N5 C10 C18B 110.9(6) . . ?
C19A C10 N5 113.1(10) . . ?
C19A C10 C17 117.3(12) . . ?
C19A C10 C18A 114.1(11) . . ?
C17 C10 C18A 102.4(9) . . ?
C17 C10 C19B 105.1(8) . . ?
C18B C10 C17 120.8(14) . . ?
C18B C10 C19B 105.7(13) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.6 . . ?
C54 C55 C56 120.9(2) . . ?
C54 C55 C58 120.2(3) . . ?
C56 C55 C58 118.9(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 H43 120.3 . . ?
C95 C94 H94 120.3 . . ?
C93 C94 C95 119.3(3) . . ?
C93 C94 H94 120.3 . . ?
C86 C85 C84 121.4(3) . . ?
C86 C85 C88 117.1(3) . . ?
C84 C85 C88 121.5(3) . . ?
C83 C84 C85 118.3(3) . . ?
C83 C84 H84 120.9 . . ?
C85 C84 H84 120.9 . . ?
F23 C67 F22 105.8(2) . . ?
F23 C67 C63 112.4(2) . . ?
F22 C67 C63 112.6(3) . . ?
F24 C67 F23 107.8(3) . . ?
F24 C67 F22 105.0(3) . . ?
F24 C67 C63 112.6(2) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45 120.3 . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.9(3) . . ?
C65 C64 H64 120.6 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 C27 118.8(3) . . ?
C24 C23 C27 120.4(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
F28 C98 F30 105.0(3) . . ?
F28 C98 C95 113.7(3) . . ?
F30 C98 C95 112.1(3) . . ?
F29 C98 F28 106.7(4) . . ?
F29 C98 F30 105.8(4) . . ?
F29 C98 C95 113.0(3) . . ?
C92 C93 C97 120.2(4) . . ?
C94 C93 C92 121.5(3) . . ?
C94 C93 C97 118.2(3) . . ?
F35 C87 F36 106.8(3) . . ?
F35 C87 F34 108.1(3) . . ?
F35 C87 C83 112.1(2) . . ?
F36 C87 C83 110.3(2) . . ?
F34 C87 F36 107.0(3) . . ?
F34 C87 C83 112.2(3) . . ?
C34 C33 C37A 122.2(5) . . ?
C34 C33 C37B 111.3(10) . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 C37A 116.3(5) . . ?
C32 C33 C37B 126.4(10) . . ?
F38 C88 F7 107.6(3) . . ?
F38 C88 C85 112.8(3) . . ?
F7 C88 C85 112.0(3) . . ?
F37 C88 F38 107.1(3) . . ?
F37 C88 F7 104.9(3) . . ?
F37 C88 C85 111.8(3) . . ?
N4 C40 C48B 100.8(10) . . ?
N4 C40 C47B 102.9(5) . . ?
N4 C40 C49B 113.5(7) . . ?
N4 C40 C48A 112.1(5) . . ?
N4 C40 C47A 105.9(4) . . ?
N4 C40 C49A 105.8(5) . . ?
C48B C40 C47B 108.7(16) . . ?
C49B C40 C48B 116.3(12) . . ?
C49B C40 C47B 113.2(12) . . ?
C48A C40 C49A 107.6(7) . . ?
C47A C40 C48A 114.4(6) . . ?
C47A C40 C49A 110.7(8) . . ?
F2 C44 C43 118.9(3) . . ?
F2 C44 C45 118.5(3) . . ?
C45 C44 C43 122.6(3) . . ?
C64 C65 C66 120.4(3) . . ?
C64 C65 C68 119.8(3) . . ?
C66 C65 C68 119.8(3) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.0(3) . . ?
C65 C66 H66 119.5 . . ?
F33B C97 C93 111.3(6) . . ?
F33B C97 F15 100.8(6) . . ?
F31A C97 F33B 107.7(8) . . ?
F31A C97 C93 118.3(7) . . ?
F31A C97 F15 104.4(6) . . ?
F15 C97 C93 112.7(4) . . ?
F32B C97 C93 111.3(6) . . ?
F32B C97 F31B 102.3(9) . . ?
F31B C97 C93 107.0(8) . . ?
F33A C97 C93 117.0(10) . . ?
F33A C97 F32B 107.6(11) . . ?
F33A C97 F31B 110.7(13) . . ?
F18A C58 C55 116.5(4) . . ?
F18A C58 F17A 106.0(5) . . ?
F18A C58 F16A 111.4(6) . . ?
F17A C58 C55 110.5(4) . . ?
F16A C58 C55 113.4(4) . . ?
F16A C58 F17A 97.0(7) . . ?
F18B C58 C55 110.6(5) . . ?
F17B C58 C55 118.1(4) . . ?
F17B C58 F18B 106.5(8) . . ?
F17B C58 F16B 112.8(8) . . ?
F16B C58 C55 108.1(5) . . ?
F16B C58 F18B 99.2(10) . . ?
F10B C28 F11B 106.0(15) . . ?
F10B C28 C25 117.3(13) . . ?
F10B C28 F12B 114.2(16) . . ?
F11B C28 C25 103.8(9) . . ?
F12B C28 F11B 98.7(11) . . ?
F12B C28 C25 113.9(9) . . ?
F12A C28 C25 110.4(5) . . ?
F11A C28 C25 117.2(10) . . ?
F11A C28 F12A 108.0(8) . . ?
F11A C28 F10A 107.8(8) . . ?
F10A C28 C25 112.5(5) . . ?
F10A C28 F12A 99.5(11) . . ?
F14A C27 F13A 101.4(12) . . ?
F14A C27 C23 109.0(9) . . ?
F15A C27 F14A 108.8(16) . . ?
F15A C27 F13A 110.0(18) . . ?
F15A C27 C23 114.8(11) . . ?
F13A C27 C23 112.0(7) . . ?
F14B C27 C23 113.9(6) . . ?
F14B C27 F15B 105.1(8) . . ?
F13B C27 C23 113.5(6) . . ?
F13B C27 F14B 113.5(15) . . ?
F13B C27 F15B 102.6(19) . . ?
F15B C27 C23 107.1(9) . . ?
F9A C37A C33 105.5(12) . . ?
F8A C37A F9A 107.8(11) . . ?
F8A C37A C33 111.9(10) . . ?
F7A C37A F9A 113.0(13) . . ?
F7A C37A F8A 105.3(10) . . ?
F7A C37A C33 113.3(8) . . ?
C10 C19A H19A 109.5 . . ?
C10 C19A H19B 109.5 . . ?
C10 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F27A C68 C65 111.9(4) . . ?
F27A C68 F26A 89.6(5) . . ?
F26A C68 C65 110.4(4) . . ?
F25A C68 F27A 122.2(7) . . ?
F25A C68 C65 115.3(6) . . ?
F25A C68 F26A 103.0(6) . . ?
F27B C68 C65 116.4(6) . . ?
F27B C68 F26B 126.5(8) . . ?
F27B C68 F25B 63.3(13) . . ?
F26B C68 C65 109.5(7) . . ?
F26B C68 F25B 81.9(9) . . ?
F25B C68 C65 102.3(5) . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C100 120.0(5) . 2_755 ?
C101 C102 C103 109.8(9) . . ?
C100 C102 H102 120.0 2_755 . ?
C100 C102 C103 130.1(10) 2_755 . ?
C102 C101 H101 120.3 . . ?
C102 C101 C100 119.5(6) . . ?
C100 C101 H101 120.3 . . ?
C102 C100 H100 119.8 2_755 . ?
C101 C100 C102 120.5(5) . 2_755 ?
C101 C100 H100 119.8 . . ?
C40 C48B H48A 109.5 . . ?
C40 C48B H48B 109.5 . . ?
C40 C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C10 C18A H18A 109.5 . . ?
C10 C18A H18B 109.5 . . ?
C10 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C40 C47B H47A 109.5 . . ?
C40 C47B H47B 109.5 . . ?
C40 C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C40 C49B H49A 109.5 . . ?
C40 C49B H49B 109.5 . . ?
C40 C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
C40 C48A H48D 109.5 . . ?
C40 C48A H48E 109.5 . . ?
C40 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C40 C47A H47D 109.5 . . ?
C40 C47A H47E 109.5 . . ?
C40 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C40 C49A H49D 109.5 . . ?
C40 C49A H49E 109.5 . . ?
C40 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C10 C19B H19D 109.5 . . ?
C10 C19B H19E 109.5 . . ?
C10 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C10 C18B H18D 109.5 . . ?
C10 C18B H18E 109.5 . . ?
C10 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C68 F27B F25B 65.8(10) . . ?
F27B F25B C68 51.0(6) . . ?
F7B C37B C33 113(2) . . ?
F9B C37B C33 129(2) . . ?
F9B C37B F7B 106(3) . . ?
F9B C37B F8B 98(2) . . ?
F8B C37B C33 105(2) . . ?
F8B C37B F7B 100.9(17) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?

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
F3 C74 C75 C76 -179.9(2) . . . . ?
F1 C14 C15 C16 -178.2(2) . . . . ?
F21A C57 C53 C52 46.3(9) . . . . ?
F21A C57 C53 C54 -135.9(9) . . . . ?
F19A C57 C53 C52 -77(2) . . . . ?
F19A C57 C53 C54 101(2) . . . . ?
N1 C11 C12 C21 0.7(3) . . . . ?
N1 C11 C12 C13 -175.2(2) . . . . ?
N3 C71 C72 C73 -172.2(2) . . . . ?
N3 C71 C72 C81 7.5(3) . . . . ?
N3 C71 C76 C91 -8.9(3) . . . . ?
N3 C71 C76 C75 172.3(2) . . . . ?
N2 C41 C42 C61 -1.2(5) . . . . ?
N2 C41 C42 C43 176.8(3) . . . . ?
F20A C57 C53 C52 161.4(16) . . . . ?
F20A C57 C53 C54 -20.8(17) . . . . ?
C71 C72 C73 C74 -1.1(3) . . . . ?
C71 C72 C81 C86 51.4(3) . . . . ?
C71 C72 C81 C82 -130.9(3) . . . . ?
C71 C76 C75 C74 1.0(3) . . . . ?
C3 N3 C71 C72 101.3(10) . . . . ?
C3 N3 C71 C76 -74.7(11) . . . . ?
C2 N2 C41 C46 68.7(10) . . . . ?
C2 N2 C41 C42 -110.6(9) . . . . ?
C35 C36 C31 C16 -176.0(2) . . . . ?
C35 C36 C31 C32 0.5(4) . . . . ?
C35 C34 C33 C32 0.0(5) . . . . ?
C35 C34 C33 C37A 171.9(9) . . . . ?
C35 C34 C33 C37B -168.1(12) . . . . ?
C38 C35 C36 C31 175.3(2) . . . . ?
C38 C35 C34 C33 -175.6(3) . . . . ?
C36 C35 C38 F4 23.9(3) . . . . ?
C36 C35 C38 F6 -94.5(3) . . . . ?
C36 C35 C38 F5 146.5(2) . . . . ?
C36 C35 C34 C33 1.4(4) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
C72 C71 C76 C91 175.1(2) . . . . ?
C72 C71 C76 C75 -3.6(3) . . . . ?
C72 C73 C74 F3 180.0(2) . . . . ?
C72 C73 C74 C75 -1.5(4) . . . . ?
C72 C81 C86 C85 177.0(3) . . . . ?
C72 C81 C82 C83 -178.7(2) . . . . ?
C16 C11 C12 C21 177.0(2) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
C16 C31 C32 C33 177.5(3) . . . . ?
C11 C16 C31 C36 -68.2(3) . . . . ?
C11 C16 C31 C32 115.3(3) . . . . ?
C11 C16 C15 C14 0.5(3) . . . . ?
C31 C16 C11 N1 -4.1(3) . . . . ?
C31 C16 C11 C12 179.7(2) . . . . ?
C31 C16 C15 C14 179.1(2) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C31 C32 C33 C37A -173.5(8) . . . . ?
C31 C32 C33 C37B 165.0(14) . . . . ?
C46 C51 C56 C55 177.8(3) . . . . ?
C46 C41 C42 C61 179.4(3) . . . . ?
C46 C41 C42 C43 -2.5(5) . . . . ?
C46 C45 C44 F2 176.3(3) . . . . ?
C46 C45 C44 C43 -3.6(6) . . . . ?
C52 C51 C56 C55 1.1(4) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
C51 C46 C41 N2 2.8(4) . . . . ?
C51 C46 C41 C42 -177.8(3) . . . . ?
C51 C46 C45 C44 -179.1(3) . . . . ?
C51 C52 C53 C57 174.4(2) . . . . ?
C51 C52 C53 C54 -3.4(4) . . . . ?
C51 C56 C55 C54 -3.1(5) . . . . ?
C51 C56 C55 C58 174.8(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C21 C22 C23 C27 -178.6(3) . . . . ?
C21 C26 C25 C24 0.0(4) . . . . ?
C21 C26 C25 C28 -177.7(3) . . . . ?
C41 C46 C51 C52 -56.0(4) . . . . ?
C41 C46 C51 C56 127.6(3) . . . . ?
C41 C46 C45 C44 1.8(5) . . . . ?
C41 C42 C61 C62 -42.6(5) . . . . ?
C41 C42 C61 C66 138.9(3) . . . . ?
C41 C42 C43 C44 0.9(5) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C73 C72 C81 C86 -128.8(3) . . . . ?
C73 C72 C81 C82 48.9(4) . . . . ?
C73 C74 C75 C76 1.6(4) . . . . ?
C81 C72 C73 C74 179.1(2) . . . . ?
C81 C86 C85 C84 1.5(4) . . . . ?
C81 C86 C85 C88 -178.0(3) . . . . ?
C81 C82 C83 C84 2.1(4) . . . . ?
C81 C82 C83 C87 -179.1(2) . . . . ?
C5 N5 C10 C19A 169.4(17) . . . . ?
C5 N5 C10 C17 38.5(12) . . . . ?
C5 N5 C10 C18A -68.3(14) . . . . ?
C5 N5 C10 C19B 150.4(13) . . . . ?
C5 N5 C10 C18B -95(2) . . . . ?
C91 C76 C75 C74 -177.8(2) . . . . ?
C91 C92 C93 C94 -0.7(4) . . . . ?
C91 C92 C93 C97 178.0(3) . . . . ?
C91 C96 C95 C94 -0.5(4) . . . . ?
C91 C96 C95 C98 178.8(3) . . . . ?
C76 C71 C72 C73 3.7(3) . . . . ?
C76 C71 C72 C81 -176.5(2) . . . . ?
C76 C91 C92 C93 178.3(2) . . . . ?
C76 C91 C96 C95 -177.8(2) . . . . ?
C12 C21 C22 C23 -179.6(2) . . . . ?
C12 C21 C26 C25 179.6(2) . . . . ?
C12 C13 C14 F1 177.5(2) . . . . ?
C12 C13 C14 C15 -2.1(4) . . . . ?
C14 C13 C12 C11 0.8(3) . . . . ?
C14 C13 C12 C21 -175.3(2) . . . . ?
C15 C16 C11 N1 174.5(2) . . . . ?
C15 C16 C11 C12 -1.8(3) . . . . ?
C15 C16 C31 C36 113.2(3) . . . . ?
C15 C16 C31 C32 -63.3(3) . . . . ?
C22 C21 C12 C11 -131.8(3) . . . . ?
C22 C21 C12 C13 44.1(3) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
C22 C23 C27 F14A -160.5(14) . . . . ?
C22 C23 C27 F15A 77(3) . . . . ?
C22 C23 C27 F13A -49.2(11) . . . . ?
C22 C23 C27 F14B -147.8(9) . . . . ?
C22 C23 C27 F13B -16(3) . . . . ?
C22 C23 C27 F15B 96.5(9) . . . . ?
C4 N4 C40 C48B 71.1(19) . . . . ?
C4 N4 C40 C47B -41.2(16) . . . . ?
C4 N4 C40 C49B -163.9(12) . . . . ?
C4 N4 C40 C48A 40.9(12) . . . . ?
C4 N4 C40 C47A -84.5(12) . . . . ?
C4 N4 C40 C49A 157.9(11) . . . . ?
C57 C53 C54 C55 -176.4(3) . . . . ?
C62 C63 C67 F23 43.8(4) . . . . ?
C62 C63 C67 F22 -75.7(3) . . . . ?
C62 C63 C67 F24 165.8(3) . . . . ?
C62 C63 C64 C65 1.9(5) . . . . ?
C62 C61 C66 C65 1.3(6) . . . . ?
C53 C52 C51 C46 -174.4(2) . . . . ?
C53 C52 C51 C56 2.1(4) . . . . ?
C53 C54 C55 C56 1.9(5) . . . . ?
C53 C54 C55 C58 -176.1(3) . . . . ?
C54 C55 C58 F18A -41.2(7) . . . . ?
C54 C55 C58 F17A 79.8(7) . . . . ?
C54 C55 C58 F16A -172.5(6) . . . . ?
C54 C55 C58 F18B 8.0(10) . . . . ?
C54 C55 C58 F17B 130.9(8) . . . . ?
C54 C55 C58 F16B -99.6(9) . . . . ?
C26 C21 C12 C11 49.5(3) . . . . ?
C26 C21 C12 C13 -134.6(3) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C26 C25 C24 C23 -0.8(5) . . . . ?
C26 C25 C28 F10B -42.1(19) . . . . ?
C26 C25 C28 F11B -158.6(13) . . . . ?
C26 C25 C28 F12B 95.2(19) . . . . ?
C26 C25 C28 F12A 59.4(14) . . . . ?
C26 C25 C28 F11A -176.5(10) . . . . ?
C26 C25 C28 F10A -50.7(5) . . . . ?
C34 C35 C38 F4 -159.0(2) . . . . ?
C34 C35 C38 F6 82.6(3) . . . . ?
C34 C35 C38 F5 -36.5(4) . . . . ?
C34 C35 C36 C31 -1.7(4) . . . . ?
C34 C33 C37A F9A 42.3(16) . . . . ?
C34 C33 C37A F8A -74.7(12) . . . . ?
C34 C33 C37A F7A 166.4(9) . . . . ?
C34 C33 C37B F7B 141.9(12) . . . . ?
C34 C33 C37B F9B 4(3) . . . . ?
C34 C33 C37B F8B -109.2(19) . . . . ?
C92 C91 C76 C71 115.5(3) . . . . ?
C92 C91 C76 C75 -65.8(3) . . . . ?
C92 C91 C96 C95 -0.2(4) . . . . ?
C92 C93 C97 F33B -109.0(9) . . . . ?
C92 C93 C97 F31A 125.5(10) . . . . ?
C92 C93 C97 F15 3.4(12) . . . . ?
C92 C93 C97 F32B 42.9(15) . . . . ?
C92 C93 C97 F31B 153.9(14) . . . . ?
C92 C93 C97 F33A -81.3(17) . . . . ?
C96 C91 C76 C71 -66.9(3) . . . . ?
C96 C91 C76 C75 111.9(3) . . . . ?
C96 C91 C92 C93 0.7(4) . . . . ?
C96 C95 C94 C93 0.5(4) . . . . ?
C96 C95 C98 F28 148.4(3) . . . . ?
C96 C95 C98 F30 -92.8(4) . . . . ?
C96 C95 C98 F29 26.7(5) . . . . ?
C86 C81 C82 C83 -1.0(4) . . . . ?
C86 C85 C84 C83 -0.5(5) . . . . ?
C86 C85 C88 F38 171.4(3) . . . . ?
C86 C85 C88 F7 -66.9(4) . . . . ?
C86 C85 C88 F37 50.6(4) . . . . ?
C82 C81 C86 C85 -0.7(4) . . . . ?
C82 C83 C84 C85 -1.3(4) . . . . ?
C82 C83 C87 F35 -54.4(4) . . . . ?
C82 C83 C87 F36 64.5(3) . . . . ?
C82 C83 C87 F34 -176.3(3) . . . . ?
C63 C62 C61 C42 -178.4(3) . . . . ?
C63 C62 C61 C66 0.1(5) . . . . ?
C63 C64 C65 C66 -0.4(6) . . . . ?
C63 C64 C65 C68 -179.1(4) . . . . ?
C42 C61 C66 C65 180.0(4) . . . . ?
C42 C43 C44 F2 -177.7(3) . . . . ?
C42 C43 C44 C45 2.2(6) . . . . ?
C56 C55 C58 F18A 140.8(5) . . . . ?
C56 C55 C58 F17A -98.2(6) . . . . ?
C56 C55 C58 F16A 9.5(7) . . . . ?
C56 C55 C58 F18B -170.0(9) . . . . ?
C56 C55 C58 F17B -47.1(9) . . . . ?
C56 C55 C58 F16B 82.4(9) . . . . ?
C61 C62 C63 C67 176.5(3) . . . . ?
C61 C62 C63 C64 -1.7(5) . . . . ?
C61 C42 C43 C44 179.0(3) . . . . ?
C95 C94 C93 C92 0.0(4) . . . . ?
C95 C94 C93 C97 -178.6(3) . . . . ?
C25 C24 C23 C22 0.9(5) . . . . ?
C25 C24 C23 C27 179.5(3) . . . . ?
C24 C25 C28 F10B 140.2(19) . . . . ?
C24 C25 C28 F11B 23.7(13) . . . . ?
C24 C25 C28 F12B -82.5(19) . . . . ?
C24 C25 C28 F12A -118.3(14) . . . . ?
C24 C25 C28 F11A 5.8(11) . . . . ?
C24 C25 C28 F10A 131.6(5) . . . . ?
C24 C23 C27 F14A 20.9(15) . . . . ?
C24 C23 C27 F15A -101(3) . . . . ?
C24 C23 C27 F13A 132.2(11) . . . . ?
C24 C23 C27 F14B 33.6(10) . . . . ?
C24 C23 C27 F13B 165(3) . . . . ?
C24 C23 C27 F15B -82.1(9) . . . . ?
C43 C42 C61 C62 139.4(3) . . . . ?
C43 C42 C61 C66 -39.2(5) . . . . ?
C94 C95 C98 F28 -32.3(4) . . . . ?
C94 C95 C98 F30 86.5(4) . . . . ?
C94 C95 C98 F29 -154.1(3) . . . . ?
C94 C93 C97 F33B 69.7(9) . . . . ?
C94 C93 C97 F31A -55.9(11) . . . . ?
C94 C93 C97 F15 -177.9(11) . . . . ?
C94 C93 C97 F32B -138.4(14) . . . . ?
C94 C93 C97 F31B -27.4(14) . . . . ?
C94 C93 C97 F33A 97.4(18) . . . . ?
C84 C83 C87 F35 124.4(3) . . . . ?
C84 C83 C87 F36 -116.6(3) . . . . ?
C84 C83 C87 F34 2.6(4) . . . . ?
C84 C85 C88 F38 -8.1(5) . . . . ?
C84 C85 C88 F7 113.6(4) . . . . ?
C84 C85 C88 F37 -129.0(3) . . . . ?
C67 C63 C64 C65 -176.4(3) . . . . ?
C45 C46 C51 C52 125.0(3) . . . . ?
C45 C46 C51 C56 -51.5(4) . . . . ?
C45 C46 C41 N2 -178.2(3) . . . . ?
C45 C46 C41 C42 1.2(4) . . . . ?
C64 C63 C67 F23 -137.9(3) . . . . ?
C64 C63 C67 F22 102.6(3) . . . . ?
C64 C63 C67 F24 -15.9(4) . . . . ?
C64 C65 C66 C61 -1.2(6) . . . . ?
C64 C65 C68 F27A 129.4(5) . . . . ?
C64 C65 C68 F26A 31.3(6) . . . . ?
C64 C65 C68 F25A -84.9(9) . . . . ?
C64 C65 C68 F27B 166.4(15) . . . . ?
C64 C65 C68 F26B -41.9(12) . . . . ?
C64 C65 C68 F25B -127.5(6) . . . . ?
C32 C33 C37A F9A -145.4(10) . . . . ?
C32 C33 C37A F8A 97.6(9) . . . . ?
C32 C33 C37A F7A -21.3(15) . . . . ?
C32 C33 C37B F7B -25(2) . . . . ?
C32 C33 C37B F9B -163(2) . . . . ?
C32 C33 C37B F8B 83(2) . . . . ?
C98 C95 C94 C93 -178.7(3) . . . . ?
C87 C83 C84 C85 179.9(3) . . . . ?
C88 C85 C84 C83 179.0(3) . . . . ?
C65 C68 F27B F25B 90.9(8) . . . . ?
C65 C68 F25B F27B -113.5(7) . . . . ?
C66 C65 C68 F27A -49.3(7) . . . . ?
C66 C65 C68 F26A -147.4(5) . . . . ?
C66 C65 C68 F25A 96.4(8) . . . . ?
C66 C65 C68 F27B -12.3(16) . . . . ?
C66 C65 C68 F26B 139.4(11) . . . . ?
C66 C65 C68 F25B 53.8(7) . . . . ?
C28 C25 C24 C23 176.7(3) . . . . ?
C68 C65 C66 C61 177.5(4) . . . . ?
C102 C101 C100 C102 0.3(7) . . . 2_755 ?
C100 C102 C101 C100 -0.3(7) 2_755 . . . ?
F26B C68 F27B F25B -55.3(18) . . . . ?
F26B C68 F25B F27B 138.1(10) . . . . ?
F21B C57 C53 C52 55.3(12) . . . . ?
F21B C57 C53 C54 -126.9(12) . . . . ?
F19B C57 C53 C52 -61.9(6) . . . . ?
F19B C57 C53 C54 115.9(6) . . . . ?
F20B C57 C53 C52 -174.5(19) . . . . ?
F20B C57 C53 C54 3(2) . . . . ?
C103 C102 C101 C100 177.2(7) . . . . ?

_olex2_date_sample_data_collection 2023-04-13
_olex2_date_sample_submission    2023-04-13
_olex2_exptl_crystal_mounting_method 
'The crystal picked from perfluoro-oil and mounted on a MiTeGen MicroLoop. '
_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_mn_minus1
_database_code_depnum_ccdc_archive 'CCDC 2410582'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_audit_creation_date             2024-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C91 H63 F39 K Mn N5 O6, 0.5(C7 H8), 0.5(C6 H6)'
_chemical_formula_sum            'C97.50 H70 F39 K Mn N5 O6'
_chemical_formula_weight         2242.62
_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 0.0181 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'
K K 0.3868 1.0657 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.2926(11)
_cell_length_b                   22.9330(12)
_cell_length_c                   21.0751(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.430(3)
_cell_angle_gamma                90
_cell_volume                     9645.7(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      59.62
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1289 before and 0.0770 after correction.
 
For component 2:
 wR2(int) was 0.1342 before and 0.0791 after correction.
 The Ratio of minimum to maximum transmission is 0.73.

Final HKLF 4 output contains 284523 reflections, Rint = 0.1313
 (77425 with I > 3sig(I), Rint = 0.0756)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4532
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            16142
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        64.597
_diffrn_reflns_theta_max         64.596
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Rigaku MicroMax-007HF'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12245
_reflns_number_total             16142
_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 (Bruker, 2019)'
_computing_data_collection       'APEX4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1444
_refine_ls_number_reflns         16142
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+8.0656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1617
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Rigid body (RIGU) restrains
 C102, C103, C104, C105, C106, C101, C107
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C116, C115, C114, C113, C112, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(F35A)=Sof(F36A)=Sof(F34A)=1-FVAR(1)
 Sof(F36)=Sof(F35)=Sof(F34)=FVAR(1)
 Sof(F20B)=Sof(F21B)=Sof(F19B)=1-FVAR(2)
 Sof(F21A)=Sof(F19A)=Sof(F20A)=FVAR(2)
 Fixed Sof: C102(0.5) H102(0.5) C103(0.5) H103(0.5) C104(0.5) H104(0.5)
 C105(0.5) H105(0.5) C106(0.5) H106(0.5) C101(0.5) C107(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C112(0.5) H112(0.5) C111(0.5) H111(0.5) C116(0.5)
 H116(0.5) C115(0.5) H115(0.5) C114(0.5) H114(0.5) C113(0.5) H113(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C125(H12A,H12B), C127(H12C,H12D), C124(H12E,H12F), C126(H12G,H12H), C131(H13A,
 H13B), C123(H12I,H12J), C128(H12K,H12L), C122(H12M,H12N), C121(H12O,H12P)
4.b Aromatic/amide H refined with riding coordinates:
 C75(H75), C82(H82), C86(H86), C73(H73), C45(H45), C22(H22), C26(H26),
 C32(H32), C52(H52), C96(H96), C36(H36), C43(H43), C56(H56), C34(H34), C84(H84),
  C24(H24), C94(H94), C15(H15), C66(H66), C62(H62), C13(H13), C64(H64),
 C92(H92), C54(H54), C102(H102), C103(H103), C104(H104), C105(H105), C106(H106),
  C129(H129), C130(H130), C132(H132), C112(H112), C111(H111), C116(H116),
 C115(H115), C114(H114), C113(H113)
4.c Fitted hexagon refined as free rotating group:
 C102(C103,C104,C105,C106,C101), C112(C111,C116,C115,C114,C113)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C17(H17A,H17B,
 H17C), C49(H49A,H49B,H49C), C18(H18A,H18B,H18C), C107(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58943(3) 0.22396(2) 0.23989(3) 0.03018(15) Uani 1 1 d . . . . .
K1 K 0.22298(5) 0.32541(4) 0.41942(5) 0.0526(2) Uani 1 1 d . . . . .
F3 F 0.94634(10) 0.37819(9) 0.15674(11) 0.0477(5) Uani 1 1 d . . . . .
F15 F 0.51840(12) 0.53815(9) 0.34561(11) 0.0519(6) Uani 1 1 d . . . . .
F5 F 0.67174(11) -0.02741(10) 0.49145(11) 0.0511(6) Uani 1 1 d . . . . .
F38 F 0.59927(12) 0.22467(10) -0.02558(12) 0.0602(7) Uani 1 1 d . . . . .
F2 F 0.23991(12) 0.07632(11) 0.01047(12) 0.0578(6) Uani 1 1 d . . . . .
F6 F 0.57891(12) -0.07268(9) 0.48808(13) 0.0606(7) Uani 1 1 d . . . . .
F28 F 0.93695(13) 0.06254(11) 0.27462(12) 0.0635(7) Uani 1 1 d . . . . .
F39 F 0.53273(12) 0.24023(10) 0.04050(12) 0.0577(6) Uani 1 1 d . . . . .
F1 F 0.51881(15) 0.26189(10) 0.62201(11) 0.0624(7) Uani 1 1 d . . . . .
F37 F 0.51598(13) 0.28255(10) -0.05149(13) 0.0649(7) Uani 1 1 d . . . . .
F9 F 0.41929(13) 0.01294(11) 0.30078(13) 0.0683(7) Uani 1 1 d . . . . .
F14 F 0.50215(14) 0.52288(10) 0.44166(12) 0.0646(7) Uani 1 1 d . . . . .
F11 F 0.74213(12) 0.45427(10) 0.34915(15) 0.0653(7) Uani 1 1 d . . . . .
F4 F 0.61299(14) -0.01203(11) 0.56432(12) 0.0681(8) Uani 1 1 d . . . . .
F13 F 0.44066(12) 0.48010(11) 0.36253(14) 0.0669(7) Uani 1 1 d . . . . .
F25 F 0.66063(13) 0.14724(12) 0.08885(14) 0.0692(7) Uani 1 1 d . . . . .
F27 F 0.65828(13) 0.09491(12) 0.00550(13) 0.0671(7) Uani 1 1 d . . . . .
F33 F 0.81349(16) 0.15854(12) 0.47931(12) 0.0735(8) Uani 1 1 d . . . . .
F18 F 0.33736(14) 0.30407(14) 0.35700(13) 0.0761(8) Uani 1 1 d . . . . .
F30 F 0.97959(15) 0.07021(11) 0.37354(13) 0.0763(9) Uani 1 1 d . . . . .
N3 N 0.72148(15) 0.26670(12) 0.20739(14) 0.0341(7) Uani 1 1 d . . . . .
F31 F 0.74880(17) 0.22409(16) 0.43353(14) 0.0925(11) Uani 1 1 d . . . . .
F23 F 0.48325(16) -0.11814(11) 0.08520(17) 0.0877(10) Uani 1 1 d . . . . .
O4 O 0.13179(15) 0.28795(13) 0.31013(15) 0.0570(8) Uani 1 1 d . . . . .
F26 F 0.71273(13) 0.06648(14) 0.09716(17) 0.0886(10) Uani 1 1 d . . . . .
N1 N 0.57992(15) 0.23195(12) 0.38102(16) 0.0378(7) Uani 1 1 d . . . . .
N2 N 0.46610(15) 0.17355(13) 0.15490(15) 0.0370(7) Uani 1 1 d . . . . .
F7 F 0.44071(19) 0.09488(13) 0.26621(14) 0.0977(12) Uani 1 1 d . . . . .
F17 F 0.41414(17) 0.24643(17) 0.34726(13) 0.0989(12) Uani 1 1 d . . . . .
F21A F 0.2755(8) 0.4099(6) 0.0909(7) 0.053(3) Uani 0.51(2) 1 d . . P A 1
O3 O 0.22137(18) 0.20948(13) 0.38310(16) 0.0632(9) Uani 1 1 d . . . . .
F12 F 0.75823(14) 0.36416(13) 0.3656(2) 0.0980(12) Uani 1 1 d . . . . .
N5 N 0.65032(16) 0.10182(14) 0.25592(17) 0.0461(8) Uani 1 1 d . . . . .
F10 F 0.70084(15) 0.39299(18) 0.27770(17) 0.1027(12) Uani 1 1 d . . . . .
O5 O 0.18762(17) 0.40050(14) 0.31287(16) 0.0664(9) Uani 1 1 d . . . . .
O2 O 0.30114(17) 0.24405(15) 0.50090(18) 0.0723(10) Uani 1 1 d . . . . .
F22 F 0.5534(2) -0.10596(13) 0.16899(15) 0.1090(13) Uani 1 1 d . . . . .
N4 N 0.52163(16) 0.34357(14) 0.21767(17) 0.0461(8) Uani 1 1 d . . . . .
O6 O 0.27305(17) 0.44107(15) 0.42240(18) 0.0713(9) Uani 1 1 d . . . . .
C76 C 0.84099(17) 0.27778(14) 0.22677(16) 0.0304(8) Uani 1 1 d . . . . .
F19A F 0.1985(9) 0.3968(8) 0.1502(9) 0.088(6) Uani 0.51(2) 1 d . . P A 1
F32 F 0.8472(2) 0.24570(16) 0.48175(15) 0.1090(13) Uani 1 1 d . . . . .
C71 C 0.77645(17) 0.29310(14) 0.19226(16) 0.0298(8) Uani 1 1 d . . . . .
C81 C 0.70753(17) 0.34837(15) 0.09812(17) 0.0312(8) Uani 1 1 d . . . . .
C72 C 0.77138(17) 0.33575(14) 0.14268(16) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.66825(18) 0.25071(14) 0.21920(16) 0.0311(8) Uani 1 1 d . . . . .
F24 F 0.5842(2) -0.11949(13) 0.0792(2) 0.1276(16) Uani 1 1 d . . . . .
C91 C 0.85159(17) 0.23291(14) 0.27835(16) 0.0303(8) Uani 1 1 d . . . . .
C1 C 0.58474(17) 0.22850(14) 0.32475(19) 0.0334(8) Uani 1 1 d . . . . .
C31 C 0.54705(17) 0.13048(15) 0.44854(17) 0.0335(8) Uani 1 1 d . . . . .
F8 F 0.50432(16) 0.0235(2) 0.25859(16) 0.1380(19) Uani 1 1 d . . . . .
C75 C 0.89771(18) 0.30640(15) 0.21367(17) 0.0338(8) Uani 1 1 d . . . . .
H75 H 0.941032 0.295913 0.236013 0.041 Uiso 1 1 calc R U . . .
C82 C 0.66222(17) 0.30410(15) 0.07385(17) 0.0320(8) Uani 1 1 d . . . . .
H82 H 0.669066 0.265601 0.090381 0.038 Uiso 1 1 calc R U . . .
C51 C 0.33818(17) 0.23132(15) 0.15184(17) 0.0332(8) Uani 1 1 d . . . . .
C42 C 0.34686(17) 0.17756(15) 0.11556(16) 0.0334(8) Uani 1 1 d . . . . .
C74 C 0.89026(17) 0.34990(15) 0.16813(18) 0.0345(8) Uani 1 1 d . . . . .
C86 C 0.69437(18) 0.40511(15) 0.07338(17) 0.0331(8) Uani 1 1 d . . . . .
H86 H 0.724011 0.435997 0.089225 0.040 Uiso 1 1 calc R U . . .
C73 C 0.82908(18) 0.36480(15) 0.13271(17) 0.0346(8) Uani 1 1 d . . . . .
H73 H 0.825957 0.394915 0.101365 0.042 Uiso 1 1 calc R U . . .
C2 C 0.51552(19) 0.19366(15) 0.18781(18) 0.0335(8) Uani 1 1 d . . . . .
F29 F 1.01816(15) 0.12053(13) 0.3039(3) 0.1270(17) Uani 1 1 d . . . . .
C83 C 0.60743(18) 0.31610(15) 0.02584(17) 0.0352(8) Uani 1 1 d . . . . .
C11 C 0.56426(18) 0.23929(15) 0.44027(17) 0.0340(8) Uani 1 1 d . . . . .
C16 C 0.54929(17) 0.19027(15) 0.47632(17) 0.0339(8) Uani 1 1 d . . . . .
C46 C 0.41384(18) 0.09473(15) 0.08821(16) 0.0344(8) Uani 1 1 d . . . . .
C5 C 0.62710(18) 0.14921(17) 0.25015(17) 0.0365(8) Uani 1 1 d . . . . .
C12 C 0.56360(18) 0.29614(15) 0.46702(18) 0.0367(8) Uani 1 1 d . . . . .
C45 C 0.35548(19) 0.07073(16) 0.05285(18) 0.0399(9) Uani 1 1 d . . . . .
H45 H 0.356936 0.033779 0.032761 0.048 Uiso 1 1 calc R U . . .
C41 C 0.40978(18) 0.14912(15) 0.11994(17) 0.0346(8) Uani 1 1 d . . . . .
C95 C 0.91375(18) 0.14902(15) 0.32648(18) 0.0361(9) Uani 1 1 d . . . . .
C40 C 0.49854(19) 0.39070(15) 0.17354(19) 0.0388(9) Uani 1 1 d . . . . .
C21 C 0.57891(18) 0.34838(15) 0.43022(18) 0.0359(8) Uani 1 1 d . . . . .
C22 C 0.53764(19) 0.39689(15) 0.42551(17) 0.0358(8) Uani 1 1 d . . . . .
H22 H 0.499296 0.396539 0.445528 0.043 Uiso 1 1 calc R U . . .
C26 C 0.63551(18) 0.35028(15) 0.40104(18) 0.0375(9) Uani 1 1 d . . . . .
H26 H 0.663959 0.317176 0.403029 0.045 Uiso 1 1 calc R U . . .
C33 C 0.50899(18) 0.06223(16) 0.36275(18) 0.0368(8) Uani 1 1 d . . . . .
C32 C 0.51324(17) 0.11867(16) 0.38594(17) 0.0355(8) Uani 1 1 d . . . . .
H32 H 0.493126 0.149600 0.359280 0.043 Uiso 1 1 calc R U . . .
F16 F 0.4261(2) 0.3361(2) 0.33210(15) 0.1390(19) Uani 1 1 d . . . . .
C52 C 0.36818(17) 0.23862(15) 0.21675(17) 0.0343(8) Uani 1 1 d . . . . .
H52 H 0.399063 0.210349 0.237297 0.041 Uiso 1 1 calc R U . . .
C23 C 0.55180(18) 0.44631(15) 0.39163(18) 0.0361(8) Uani 1 1 d . . . . .
C96 C 0.89829(17) 0.18878(15) 0.27598(17) 0.0342(8) Uani 1 1 d . . . . .
H96 H 0.919776 0.185786 0.239629 0.041 Uiso 1 1 calc R U . . .
C85 C 0.63893(18) 0.41645(15) 0.02636(18) 0.0362(8) Uani 1 1 d . . . . .
C35 C 0.57218(18) 0.02757(15) 0.46133(18) 0.0361(8) Uani 1 1 d . . . . .
C10 C 0.69744(18) 0.05968(16) 0.28893(19) 0.0387(9) Uani 1 1 d . . . . .
C36 C 0.57634(18) 0.08391(15) 0.48618(18) 0.0362(8) Uani 1 1 d . . . . .
H36 H 0.599217 0.090769 0.528990 0.043 Uiso 1 1 calc R U . . .
C43 C 0.29044(19) 0.15288(17) 0.07681(18) 0.0392(9) Uani 1 1 d . . . . .
H43 H 0.248444 0.172325 0.071108 0.047 Uiso 1 1 calc R U . . .
F36 F 0.5610(4) 0.4901(3) -0.0082(5) 0.070(2) Uani 0.570(16) 1 d . . P B 1
C25 C 0.65037(19) 0.40007(16) 0.36928(19) 0.0392(9) Uani 1 1 d . . . . .
C56 C 0.29429(18) 0.27500(16) 0.12297(19) 0.0394(9) Uani 1 1 d . . . . .
H56 H 0.273388 0.271205 0.079042 0.047 Uiso 1 1 calc R U . . .
C34 C 0.53872(19) 0.01583(16) 0.39984(18) 0.0392(9) Uani 1 1 d . . . . .
H34 H 0.536012 -0.022773 0.383225 0.047 Uiso 1 1 calc R U . . .
C4 C 0.54958(18) 0.29776(17) 0.22535(18) 0.0380(9) Uani 1 1 d . . . . .
C44 C 0.29634(19) 0.10010(18) 0.04700(18) 0.0424(9) Uani 1 1 d . . . . .
C53 C 0.35295(18) 0.28704(17) 0.25123(19) 0.0402(9) Uani 1 1 d . . . . .
C84 C 0.59489(19) 0.37240(16) 0.00177(18) 0.0370(8) Uani 1 1 d . . . . .
H84 H 0.557025 0.380395 -0.030728 0.044 Uiso 1 1 calc R U . . .
C61 C 0.47831(18) 0.06327(16) 0.09046(17) 0.0364(8) Uani 1 1 d . . . . .
C88 C 0.6272(2) 0.47753(17) 0.0005(2) 0.0468(10) Uani 1 1 d . . . . .
C24 C 0.60828(19) 0.44840(16) 0.36365(18) 0.0381(9) Uani 1 1 d . . . . .
H24 H 0.618173 0.482169 0.341017 0.046 Uiso 1 1 calc R U . . .
C94 C 0.88477(19) 0.15337(16) 0.38024(18) 0.0407(9) Uani 1 1 d . . . . .
H94 H 0.896133 0.126721 0.415012 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5040(2) 0.49649(16) 0.38559(19) 0.0427(9) Uani 1 1 d . . . . .
C15 C 0.5350(2) 0.19872(17) 0.53798(19) 0.0430(9) Uani 1 1 d . . . . .
H15 H 0.525667 0.166296 0.562999 0.052 Uiso 1 1 calc R U . . .
C38 C 0.6085(2) -0.02088(17) 0.5013(2) 0.0448(10) Uani 1 1 d . . . . .
C63 C 0.5391(2) -0.02808(16) 0.09707(18) 0.0418(9) Uani 1 1 d . . . . .
C66 C 0.53646(19) 0.09216(17) 0.08235(17) 0.0388(9) Uani 1 1 d . . . . .
H66 H 0.536129 0.133349 0.077549 0.047 Uiso 1 1 calc R U . . .
C62 C 0.4806(2) 0.00282(16) 0.09796(18) 0.0406(9) Uani 1 1 d . . . . .
H62 H 0.441317 -0.017521 0.103783 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5344(2) 0.25418(17) 0.56217(19) 0.0459(10) Uani 1 1 d . . . . .
C93 C 0.8382(2) 0.19779(16) 0.38284(18) 0.0402(9) Uani 1 1 d . . . . .
C13 C 0.5472(2) 0.30254(17) 0.52756(19) 0.0436(9) Uani 1 1 d . . . . .
H13 H 0.544877 0.340382 0.545337 0.052 Uiso 1 1 calc R U . . .
C64 C 0.5970(2) 0.00078(17) 0.08927(19) 0.0439(9) Uani 1 1 d . . . . .
H64 H 0.637424 -0.020198 0.089391 0.053 Uiso 1 1 calc R U . . .
C55 C 0.28114(19) 0.32321(16) 0.1574(2) 0.0429(9) Uani 1 1 d . . . . .
C65 C 0.5951(2) 0.06110(17) 0.08123(19) 0.0427(9) Uani 1 1 d . . . . .
C92 C 0.82060(19) 0.23596(15) 0.33214(18) 0.0371(9) Uani 1 1 d . . . . .
H92 H 0.787113 0.264572 0.333842 0.045 Uiso 1 1 calc R U . . .
O1 O 0.3327(2) 0.36160(19) 0.5097(2) 0.1065(15) Uani 1 1 d . . . . .
C87 C 0.5634(2) 0.26631(17) -0.00237(19) 0.0437(10) Uani 1 1 d . . . . .
F35 F 0.6565(7) 0.5168(3) 0.0348(6) 0.102(6) Uani 0.570(16) 1 d . . P B 1
C54 C 0.30958(19) 0.32999(18) 0.2217(2) 0.0461(10) Uani 1 1 d . . . . .
H54 H 0.299722 0.363238 0.245215 0.055 Uiso 1 1 calc R U . . .
C98 C 0.9620(2) 0.10116(17) 0.3197(2) 0.0491(10) Uani 1 1 d . . . . .
C37 C 0.4695(2) 0.04883(18) 0.2966(2) 0.0479(10) Uani 1 1 d . . . . .
C19 C 0.6699(2) -0.00143(16) 0.2719(2) 0.0487(10) Uani 1 1 d . . . . .
H19A H 0.629021 -0.007230 0.289712 0.073 Uiso 1 1 calc R U . . .
H19B H 0.703447 -0.030495 0.290118 0.073 Uiso 1 1 calc R U . . .
H19C H 0.659601 -0.005784 0.224864 0.073 Uiso 1 1 calc R U . . .
C48 C 0.4570(2) 0.43259(18) 0.2062(2) 0.0504(10) Uani 1 1 d . . . . .
H48A H 0.484839 0.448676 0.245125 0.076 Uiso 1 1 calc R U . . .
H48B H 0.418881 0.411661 0.218052 0.076 Uiso 1 1 calc R U . . .
H48C H 0.440495 0.464384 0.176480 0.076 Uiso 1 1 calc R U . . .
C67 C 0.5408(2) -0.09249(18) 0.1079(2) 0.0525(11) Uani 1 1 d . . . . .
C57 C 0.3830(2) 0.29371(19) 0.3208(2) 0.0491(10) Uani 1 1 d . . . . .
C28 C 0.7121(2) 0.40258(17) 0.3404(2) 0.0479(10) Uani 1 1 d . . . . .
C68 C 0.6561(2) 0.0924(2) 0.0690(2) 0.0526(11) Uani 1 1 d . . . . .
C47 C 0.5600(2) 0.42246(18) 0.1589(2) 0.0552(11) Uani 1 1 d . . . . .
H47A H 0.545774 0.454014 0.128081 0.083 Uiso 1 1 calc R U . . .
H47B H 0.588255 0.394992 0.140280 0.083 Uiso 1 1 calc R U . . .
H47C H 0.585532 0.438810 0.198847 0.083 Uiso 1 1 calc R U . . .
C102 C 0.1529(3) 0.0530(5) 0.2488(5) 0.035(3) Uani 0.5 1 d G . P C 1
H102 H 0.108284 0.039586 0.235252 0.042 Uiso 0.5 1 calc R U P C 1
C103 C 0.1934(4) 0.0278(4) 0.3020(5) 0.047(3) Uani 0.5 1 d G . P C 1
H103 H 0.176546 -0.002828 0.324736 0.056 Uiso 0.5 1 calc R U P C 1
C104 C 0.2587(3) 0.0475(4) 0.3218(4) 0.048(2) Uani 0.5 1 d G . P C 1
H104 H 0.286414 0.030322 0.358109 0.058 Uiso 0.5 1 calc R U P C 1
C105 C 0.2834(2) 0.0924(3) 0.2885(4) 0.046(2) Uani 0.5 1 d G . P C 1
H105 H 0.328021 0.105884 0.301999 0.055 Uiso 0.5 1 calc R U P C 1
C106 C 0.2429(3) 0.1176(3) 0.2353(3) 0.039(2) Uani 0.5 1 d G . P C 1
H106 H 0.259760 0.148298 0.212516 0.047 Uiso 0.5 1 calc R U P C 1
C101 C 0.1776(3) 0.0979(3) 0.2155(3) 0.036(2) Uani 0.5 1 d G . P C 1
C17 C 0.7634(2) 0.0676(2) 0.2655(2) 0.0580(12) Uani 1 1 d . . . . .
H17A H 0.757103 0.058530 0.219370 0.087 Uiso 1 1 calc R U . . .
H17B H 0.797113 0.041428 0.289466 0.087 Uiso 1 1 calc R U . . .
H17C H 0.778413 0.108117 0.272555 0.087 Uiso 1 1 calc R U . . .
C49 C 0.4567(2) 0.36519(19) 0.1128(2) 0.0547(11) Uani 1 1 d . . . . .
H49A H 0.418040 0.344645 0.123964 0.082 Uiso 1 1 calc R U . . .
H49B H 0.484061 0.337782 0.093026 0.082 Uiso 1 1 calc R U . . .
H49C H 0.441157 0.396663 0.082354 0.082 Uiso 1 1 calc R U . . .
C97 C 0.8111(3) 0.20641(19) 0.4434(2) 0.0555(12) Uani 1 1 d . . . . .
C58 C 0.2360(3) 0.3702(2) 0.1231(3) 0.0618(13) Uani 1 1 d . . . . .
C18 C 0.7052(2) 0.0719(2) 0.3611(2) 0.0604(12) Uani 1 1 d . . . . .
H18A H 0.722211 0.111598 0.370169 0.091 Uiso 1 1 calc R U . . .
H18B H 0.736824 0.043932 0.385089 0.091 Uiso 1 1 calc R U . . .
H18C H 0.661601 0.067997 0.374466 0.091 Uiso 1 1 calc R U . . .
C125 C 0.1576(3) 0.1914(2) 0.3487(2) 0.0677(14) Uani 1 1 d . . . . .
H12A H 0.123385 0.195173 0.376526 0.081 Uiso 1 1 calc R U . . .
H12B H 0.159469 0.150105 0.335542 0.081 Uiso 1 1 calc R U . . .
F34 F 0.6373(7) 0.4804(3) -0.0601(4) 0.086(4) Uani 0.570(16) 1 d . . P B 1
C127 C 0.1192(2) 0.3262(2) 0.2565(2) 0.0619(12) Uani 1 1 d . . . . .
H12C H 0.074627 0.317506 0.230367 0.074 Uiso 1 1 calc R U . . .
H12D H 0.153313 0.320144 0.229066 0.074 Uiso 1 1 calc R U . . .
C124 C 0.2485(3) 0.1692(2) 0.4323(3) 0.0754(16) Uani 1 1 d . . . . .
H12E H 0.255701 0.130957 0.412855 0.090 Uiso 1 1 calc R U . . .
H12F H 0.216733 0.163631 0.462382 0.090 Uiso 1 1 calc R U . . .
C126 C 0.1398(3) 0.2293(2) 0.2906(2) 0.0674(14) Uani 1 1 d . . . . .
H12G H 0.175554 0.227345 0.264401 0.081 Uiso 1 1 calc R U . . .
H12H H 0.097551 0.215414 0.263757 0.081 Uiso 1 1 calc R U . . .
F20A F 0.2002(6) 0.3497(3) 0.0619(7) 0.076(4) Uani 0.51(2) 1 d . . P A 1
C129 C 0.1968(3) 0.4592(2) 0.3259(3) 0.0718(15) Uani 1 1 d . . . . .
H129 H 0.164271 0.488595 0.312539 0.086 Uiso 1 1 calc R U . . .
C130 C 0.2645(3) 0.4699(2) 0.3636(3) 0.0760(15) Uani 1 1 d . . . . .
H130 H 0.297707 0.493388 0.349526 0.091 Uiso 1 1 calc R U . . .
C131 C 0.3349(3) 0.4510(2) 0.4633(3) 0.0751(15) Uani 1 1 d . . . . .
H13A H 0.338999 0.493042 0.473866 0.090 Uiso 1 1 calc R U . . .
H13B H 0.371522 0.440543 0.440175 0.090 Uiso 1 1 calc R U . . .
C123 C 0.3134(3) 0.1922(3) 0.4681(3) 0.0805(18) Uani 1 1 d . . . . .
H12I H 0.334979 0.162828 0.499484 0.097 Uiso 1 1 calc R U . . .
H12J H 0.343923 0.200624 0.437521 0.097 Uiso 1 1 calc R U . . .
C128 C 0.1211(3) 0.3875(2) 0.2786(3) 0.0754(15) Uani 1 1 d . . . . .
H12K H 0.109407 0.413862 0.241019 0.090 Uiso 1 1 calc R U . . .
H12L H 0.088061 0.393449 0.307288 0.090 Uiso 1 1 calc R U . . .
C122 C 0.3599(3) 0.2665(3) 0.5401(4) 0.107(3) Uani 1 1 d . . . . .
H12M H 0.395953 0.269868 0.514326 0.129 Uiso 1 1 calc R U . . .
H12N H 0.375236 0.239496 0.576361 0.129 Uiso 1 1 calc R U . . .
C132 C 0.3425(3) 0.4181(3) 0.5223(3) 0.097(2) Uani 1 1 d . . . . .
H132 H 0.353043 0.434407 0.564306 0.116 Uiso 1 1 calc R U . . .
C121 C 0.3465(4) 0.3238(3) 0.5653(3) 0.125(3) Uani 1 1 d . . . . .
H12O H 0.307436 0.322035 0.587428 0.150 Uiso 1 1 calc R U . . .
H12P H 0.385838 0.337912 0.596266 0.150 Uiso 1 1 calc R U . . .
C107 C 0.1324(4) 0.1230(3) 0.1579(4) 0.0438(18) Uani 0.5 1 d . . P C 1
H10A H 0.134131 0.098643 0.120002 0.066 Uiso 0.5 1 calc R U P C 1
H10B H 0.147025 0.162642 0.149948 0.066 Uiso 0.5 1 calc R U P C 1
H10C H 0.086303 0.124152 0.165927 0.066 Uiso 0.5 1 calc R U P C 1
F35A F 0.6833(5) 0.5003(4) -0.0164(10) 0.089(6) Uani 0.430(16) 1 d . . P B 2
F36A F 0.6207(10) 0.5152(5) 0.0479(6) 0.099(6) Uani 0.430(16) 1 d . . P B 2
F34A F 0.5788(9) 0.4856(4) -0.0438(9) 0.105(8) Uani 0.430(16) 1 d . . P B 2
F20B F 0.2545(11) 0.3979(9) 0.0883(10) 0.104(7) Uani 0.49(2) 1 d . . P A 2
F21B F 0.2203(9) 0.4096(8) 0.1715(8) 0.074(4) Uani 0.49(2) 1 d . . P A 2
F19B F 0.1741(6) 0.3470(3) 0.1056(12) 0.100(7) Uani 0.49(2) 1 d . . P A 2
C112 C 0.2046(6) 0.1234(4) 0.2033(5) 0.078(3) Uani 0.5 1 d G . P D 2
H112 H 0.206435 0.152642 0.171800 0.094 Uiso 0.5 1 calc R U P D 2
C111 C 0.1439(5) 0.0969(5) 0.2074(5) 0.069(3) Uani 0.5 1 d G . P D 2
H111 H 0.104286 0.107984 0.178683 0.082 Uiso 0.5 1 calc R U P D 2
C116 C 0.1412(5) 0.0541(6) 0.2536(7) 0.074(5) Uani 0.5 1 d G . P D 2
H116 H 0.099746 0.035927 0.256386 0.088 Uiso 0.5 1 calc R U P D 2
C115 C 0.1992(6) 0.0378(6) 0.2957(7) 0.073(5) Uani 0.5 1 d G . P D 2
H115 H 0.197355 0.008528 0.327208 0.088 Uiso 0.5 1 calc R U P D 2
C114 C 0.2599(4) 0.0643(5) 0.2916(6) 0.083(4) Uani 0.5 1 d G . P D 2
H114 H 0.299505 0.053185 0.320327 0.100 Uiso 0.5 1 calc R U P D 2
C113 C 0.2626(4) 0.1071(4) 0.2454(6) 0.084(5) Uani 0.5 1 d G . P D 2
H113 H 0.304046 0.125242 0.242624 0.101 Uiso 0.5 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C3 1.838(4) . ?
Mn1 C1 1.811(4) . ?
Mn1 C2 1.828(4) . ?
Mn1 C5 1.873(4) . ?
Mn1 C4 1.877(4) . ?
K1 F38 3.165(3) 4_566 ?
K1 F27 3.036(3) 4_566 ?
K1 F18 2.909(3) . ?
K1 O4 2.815(3) . ?
K1 O3 2.765(3) . ?
K1 O5 2.818(3) . ?
K1 O2 2.821(3) . ?
K1 O6 2.837(3) . ?
K1 O1 2.781(4) . ?
F3 C74 1.368(4) . ?
F15 C27 1.341(4) . ?
F5 C38 1.344(4) . ?
F38 C87 1.345(5) . ?
F2 C44 1.372(4) . ?
F6 C38 1.338(5) . ?
F28 C98 1.330(5) . ?
F39 C87 1.329(5) . ?
F1 C14 1.366(4) . ?
F37 C87 1.333(4) . ?
F9 C37 1.325(5) . ?
F14 C27 1.334(4) . ?
F11 C28 1.330(4) . ?
F4 C38 1.331(5) . ?
F13 C27 1.343(5) . ?
F25 C68 1.322(5) . ?
F27 C68 1.348(5) . ?
F33 C97 1.329(5) . ?
F18 C57 1.323(5) . ?
F30 C98 1.332(5) . ?
N3 C71 1.357(4) . ?
N3 C3 1.209(4) . ?
F31 C97 1.307(6) . ?
F23 C67 1.318(5) . ?
O4 C127 1.416(5) . ?
O4 C126 1.424(5) . ?
F26 C68 1.334(5) . ?
N1 C1 1.210(5) . ?
N1 C11 1.354(5) . ?
N2 C2 1.203(5) . ?
N2 C41 1.363(5) . ?
F7 C37 1.316(5) . ?
F17 C57 1.326(5) . ?
F21A C58 1.458(15) . ?
O3 C125 1.425(6) . ?
O3 C124 1.423(6) . ?
F12 C28 1.324(5) . ?
N5 C5 1.182(5) . ?
N5 C10 1.446(5) . ?
F10 C28 1.318(5) . ?
O5 C129 1.380(6) . ?
O5 C128 1.443(6) . ?
O2 C123 1.419(7) . ?
O2 C122 1.419(7) . ?
F22 C67 1.303(5) . ?
N4 C40 1.447(5) . ?
N4 C4 1.191(5) . ?
O6 C130 1.388(6) . ?
O6 C131 1.406(6) . ?
C76 C71 1.422(5) . ?
C76 C91 1.484(5) . ?
C76 C75 1.395(5) . ?
F19A C58 1.196(15) . ?
F32 C97 1.337(5) . ?
C71 C72 1.421(5) . ?
C81 C72 1.485(5) . ?
C81 C82 1.403(5) . ?
C81 C86 1.409(5) . ?
C72 C73 1.396(5) . ?
F24 C67 1.311(5) . ?
C91 C96 1.394(5) . ?
C91 C92 1.394(5) . ?
C31 C16 1.488(5) . ?
C31 C32 1.399(5) . ?
C31 C36 1.397(5) . ?
F8 C37 1.298(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.373(5) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(5) . ?
C51 C42 1.478(5) . ?
C51 C52 1.403(5) . ?
C51 C56 1.404(5) . ?
C42 C41 1.422(5) . ?
C42 C43 1.400(5) . ?
C74 C73 1.371(5) . ?
C86 H86 0.9500 . ?
C86 C85 1.383(5) . ?
C73 H73 0.9500 . ?
F29 C98 1.321(5) . ?
C83 C84 1.394(5) . ?
C83 C87 1.504(5) . ?
C11 C16 1.420(5) . ?
C11 C12 1.421(5) . ?
C16 C15 1.396(5) . ?
C46 C45 1.393(5) . ?
C46 C41 1.425(5) . ?
C46 C61 1.487(5) . ?
C12 C21 1.490(5) . ?
C12 C13 1.383(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.362(5) . ?
C95 C96 1.394(5) . ?
C95 C94 1.371(5) . ?
C95 C98 1.495(5) . ?
C40 C48 1.523(5) . ?
C40 C47 1.524(5) . ?
C40 C49 1.518(6) . ?
C21 C22 1.385(5) . ?
C21 C26 1.398(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(5) . ?
C33 C32 1.381(5) . ?
C33 C34 1.392(5) . ?
C33 C37 1.509(5) . ?
C32 H32 0.9500 . ?
F16 C57 1.301(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(5) . ?
C23 C24 1.381(5) . ?
C23 C27 1.496(5) . ?
C96 H96 0.9500 . ?
C85 C84 1.386(5) . ?
C85 C88 1.506(5) . ?
C35 C36 1.391(5) . ?
C35 C34 1.376(5) . ?
C35 C38 1.504(5) . ?
C10 C19 1.527(5) . ?
C10 C17 1.518(5) . ?
C10 C18 1.527(6) . ?
C36 H36 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
F36 C88 1.354(9) . ?
C25 C24 1.391(5) . ?
C25 C28 1.490(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.375(5) . ?
C34 H34 0.9500 . ?
C53 C54 1.390(6) . ?
C53 C57 1.491(6) . ?
C84 H84 0.9500 . ?
C61 C66 1.390(5) . ?
C61 C62 1.395(5) . ?
C88 F35 1.238(8) . ?
C88 F34 1.330(7) . ?
C88 F35A 1.357(9) . ?
C88 F36A 1.345(12) . ?
C88 F34A 1.239(10) . ?
C24 H24 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(6) . ?
C63 C62 1.386(5) . ?
C63 C64 1.385(6) . ?
C63 C67 1.494(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(5) . ?
C62 H62 0.9500 . ?
C14 C13 1.378(6) . ?
C93 C92 1.377(5) . ?
C93 C97 1.492(6) . ?
C13 H13 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.393(6) . ?
C55 C54 1.382(6) . ?
C55 C58 1.512(6) . ?
C65 C68 1.494(6) . ?
C92 H92 0.9500 . ?
O1 C132 1.330(8) . ?
O1 C121 1.444(7) . ?
C54 H54 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C102 C101 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C101 1.3900 . ?
C101 C107 1.498(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C58 F20A 1.438(10) . ?
C58 F20B 1.086(19) . ?
C58 F21B 1.440(17) . ?
C58 F19B 1.352(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.492(7) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C127 C128 1.479(7) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C124 C123 1.491(8) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C129 H129 0.9500 . ?
C129 C130 1.478(8) . ?
C130 H130 0.9500 . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C131 C132 1.438(8) . ?
C123 H12I 0.9900 . ?
C123 H12J 0.9900 . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C122 H12M 0.9900 . ?
C122 H12N 0.9900 . ?
C122 C121 1.460(11) . ?
C132 H132 0.9500 . ?
C121 H12O 0.9900 . ?
C121 H12P 0.9900 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C111 1.3900 . ?
C112 C113 1.3900 . ?
C111 H111 0.9500 . ?
C111 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C113 1.3900 . ?
C113 H113 0.9500 . ?

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
C3 Mn1 C5 88.76(15) . . ?
C3 Mn1 C4 91.61(15) . . ?
C1 Mn1 C3 114.76(15) . . ?
C1 Mn1 C2 115.51(15) . . ?
C1 Mn1 C5 91.83(15) . . ?
C1 Mn1 C4 90.65(16) . . ?
C2 Mn1 C3 129.74(15) . . ?
C2 Mn1 C5 89.70(15) . . ?
C2 Mn1 C4 87.84(15) . . ?
C5 Mn1 C4 177.08(17) . . ?
F27 K1 F38 62.75(7) 4_566 4_566 ?
F18 K1 F38 148.78(9) . 4_566 ?
F18 K1 F27 146.96(9) . 4_566 ?
O4 K1 F38 75.01(8) . 4_566 ?
O4 K1 F27 112.41(9) . 4_566 ?
O4 K1 F18 92.22(9) . . ?
O4 K1 O5 59.97(9) . . ?
O4 K1 O2 120.66(10) . . ?
O4 K1 O6 118.89(10) . . ?
O3 K1 F38 77.42(8) . 4_566 ?
O3 K1 F27 139.41(9) . 4_566 ?
O3 K1 F18 71.55(10) . . ?
O3 K1 O4 60.46(10) . . ?
O3 K1 O5 112.23(10) . . ?
O3 K1 O2 60.65(11) . . ?
O3 K1 O6 153.03(10) . . ?
O3 K1 O1 116.38(13) . . ?
O5 K1 F38 114.15(9) . 4_566 ?
O5 K1 F27 91.90(9) . 4_566 ?
O5 K1 F18 81.45(9) . . ?
O5 K1 O2 157.40(11) . . ?
O5 K1 O6 58.99(10) . . ?
O2 K1 F38 86.15(8) . 4_566 ?
O2 K1 F27 106.90(10) . 4_566 ?
O2 K1 F18 75.96(10) . . ?
O2 K1 O6 116.44(11) . . ?
O6 K1 F38 129.47(9) . 4_566 ?
O6 K1 F27 67.41(9) . 4_566 ?
O6 K1 F18 81.69(10) . . ?
O1 K1 F38 116.60(12) . 4_566 ?
O1 K1 F27 77.93(13) . 4_566 ?
O1 K1 F18 75.76(13) . . ?
O1 K1 O4 167.75(13) . . ?
O1 K1 O5 114.81(11) . . ?
O1 K1 O2 59.25(12) . . ?
O1 K1 O6 57.77(11) . . ?
C87 F38 K1 155.2(2) . 4_665 ?
C68 F27 K1 135.6(3) . 4_665 ?
C57 F18 K1 171.7(3) . . ?
C3 N3 C71 170.8(3) . . ?
C127 O4 K1 117.4(3) . . ?
C127 O4 C126 111.6(4) . . ?
C126 O4 K1 115.6(3) . . ?
C1 N1 C11 170.5(4) . . ?
C2 N2 C41 177.3(4) . . ?
C125 O3 K1 112.6(3) . . ?
C124 O3 K1 116.0(3) . . ?
C124 O3 C125 112.2(4) . . ?
C5 N5 C10 151.7(4) . . ?
C129 O5 K1 115.6(3) . . ?
C129 O5 C128 112.5(4) . . ?
C128 O5 K1 110.7(3) . . ?
C123 O2 K1 112.7(3) . . ?
C122 O2 K1 115.7(3) . . ?
C122 O2 C123 112.7(5) . . ?
C4 N4 C40 146.8(4) . . ?
C130 O6 K1 116.1(3) . . ?
C130 O6 C131 115.0(4) . . ?
C131 O6 K1 116.2(3) . . ?
C71 C76 C91 122.9(3) . . ?
C75 C76 C71 119.9(3) . . ?
C75 C76 C91 117.1(3) . . ?
N3 C71 C76 119.3(3) . . ?
N3 C71 C72 121.8(3) . . ?
C72 C71 C76 118.9(3) . . ?
C82 C81 C72 121.9(3) . . ?
C82 C81 C86 117.7(3) . . ?
C86 C81 C72 120.0(3) . . ?
C71 C72 C81 122.5(3) . . ?
C73 C72 C71 119.2(3) . . ?
C73 C72 C81 118.1(3) . . ?
N3 C3 Mn1 177.3(3) . . ?
C96 C91 C76 119.1(3) . . ?
C96 C91 C92 118.4(3) . . ?
C92 C91 C76 122.3(3) . . ?
N1 C1 Mn1 178.3(3) . . ?
C32 C31 C16 121.6(3) . . ?
C36 C31 C16 120.1(3) . . ?
C36 C31 C32 118.2(3) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 C76 119.3(3) . . ?
C74 C75 H75 120.3 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.7 . . ?
C52 C51 C42 122.2(3) . . ?
C52 C51 C56 117.8(3) . . ?
C56 C51 C42 119.8(3) . . ?
C41 C42 C51 122.6(3) . . ?
C43 C42 C51 118.5(3) . . ?
C43 C42 C41 118.8(3) . . ?
F3 C74 C75 118.5(3) . . ?
F3 C74 C73 119.1(3) . . ?
C73 C74 C75 122.4(3) . . ?
C81 C86 H86 119.5 . . ?
C85 C86 C81 120.9(3) . . ?
C85 C86 H86 119.5 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73 120.0 . . ?
N2 C2 Mn1 178.3(3) . . ?
C82 C83 C84 121.2(3) . . ?
C82 C83 C87 118.5(3) . . ?
C84 C83 C87 120.2(3) . . ?
N1 C11 C16 120.3(3) . . ?
N1 C11 C12 120.0(3) . . ?
C16 C11 C12 119.7(3) . . ?
C11 C16 C31 120.9(3) . . ?
C15 C16 C31 119.8(3) . . ?
C15 C16 C11 119.3(3) . . ?
C45 C46 C41 118.8(3) . . ?
C45 C46 C61 118.9(3) . . ?
C41 C46 C61 122.3(3) . . ?
N5 C5 Mn1 179.2(4) . . ?
C11 C12 C21 120.9(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C21 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
N2 C41 C42 120.1(3) . . ?
N2 C41 C46 120.0(3) . . ?
C42 C41 C46 119.9(3) . . ?
C96 C95 C98 117.9(4) . . ?
C94 C95 C96 120.8(3) . . ?
C94 C95 C98 121.3(3) . . ?
N4 C40 C48 108.8(3) . . ?
N4 C40 C47 107.8(3) . . ?
N4 C40 C49 108.7(3) . . ?
C47 C40 C48 109.3(3) . . ?
C49 C40 C48 110.7(3) . . ?
C49 C40 C47 111.5(3) . . ?
C22 C21 C12 120.2(3) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 C12 121.3(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 C37 120.4(3) . . ?
C34 C33 C37 117.9(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C22 C23 C27 118.5(3) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 C27 120.8(3) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 C91 120.5(3) . . ?
C95 C96 H96 119.7 . . ?
C86 C85 C84 121.1(3) . . ?
C86 C85 C88 119.3(3) . . ?
C84 C85 C88 119.6(3) . . ?
C36 C35 C38 119.0(3) . . ?
C34 C35 C36 121.5(3) . . ?
C34 C35 C38 119.4(3) . . ?
N5 C10 C19 108.6(3) . . ?
N5 C10 C17 107.9(3) . . ?
N5 C10 C18 107.3(3) . . ?
C17 C10 C19 109.9(3) . . ?
C17 C10 C18 111.3(3) . . ?
C18 C10 C19 111.7(3) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43 120.3 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 C28 120.2(3) . . ?
C24 C25 C28 118.9(3) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 120.9(4) . . ?
C55 C56 H56 119.5 . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 H34 121.0 . . ?
N4 C4 Mn1 176.5(3) . . ?
F2 C44 C43 118.2(3) . . ?
C45 C44 F2 119.1(3) . . ?
C45 C44 C43 122.7(3) . . ?
C52 C53 C57 120.4(4) . . ?
C54 C53 C52 120.9(4) . . ?
C54 C53 C57 118.7(4) . . ?
C83 C84 H84 120.8 . . ?
C85 C84 C83 118.4(3) . . ?
C85 C84 H84 120.8 . . ?
C66 C61 C46 121.8(3) . . ?
C66 C61 C62 118.4(3) . . ?
C62 C61 C46 119.8(3) . . ?
F36 C88 C85 109.6(5) . . ?
F35 C88 C85 115.9(5) . . ?
F35 C88 F36 106.5(7) . . ?
F35 C88 F34 112.6(7) . . ?
F34 C88 C85 110.6(4) . . ?
F34 C88 F36 100.4(6) . . ?
F35A C88 C85 111.6(4) . . ?
F36A C88 C85 111.0(6) . . ?
F36A C88 F35A 98.4(8) . . ?
F34A C88 C85 117.6(5) . . ?
F34A C88 F35A 109.4(9) . . ?
F34A C88 F36A 107.0(10) . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C95 C94 H94 120.7 . . ?
C95 C94 C93 118.7(3) . . ?
C93 C94 H94 120.7 . . ?
F15 C27 F13 106.0(3) . . ?
F15 C27 C23 113.0(3) . . ?
F14 C27 F15 106.1(3) . . ?
F14 C27 F13 105.6(3) . . ?
F14 C27 C23 113.3(3) . . ?
F13 C27 C23 112.3(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
F5 C38 C35 112.4(3) . . ?
F6 C38 F5 105.9(3) . . ?
F6 C38 C35 112.6(3) . . ?
F4 C38 F5 106.0(3) . . ?
F4 C38 F6 106.8(3) . . ?
F4 C38 C35 112.6(3) . . ?
C62 C63 C67 120.0(4) . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 C67 119.6(4) . . ?
C61 C66 H66 119.8 . . ?
C61 C66 C65 120.4(4) . . ?
C65 C66 H66 119.8 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
F1 C14 C15 118.8(3) . . ?
F1 C14 C13 118.8(3) . . ?
C15 C14 C13 122.3(4) . . ?
C94 C93 C97 119.1(3) . . ?
C92 C93 C94 121.0(4) . . ?
C92 C93 C97 119.7(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.9(4) . . ?
C65 C64 H64 120.6 . . ?
C56 C55 C54 121.4(4) . . ?
C56 C55 C58 118.6(4) . . ?
C54 C55 C58 119.9(4) . . ?
C66 C65 C64 120.8(4) . . ?
C66 C65 C68 119.7(4) . . ?
C64 C65 C68 119.5(4) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.5(3) . . ?
C93 C92 H92 119.8 . . ?
C132 O1 K1 119.9(4) . . ?
C132 O1 C121 115.0(5) . . ?
C121 O1 K1 112.9(4) . . ?
F38 C87 C83 111.2(3) . . ?
F39 C87 F38 106.2(3) . . ?
F39 C87 F37 107.0(3) . . ?
F39 C87 C83 113.0(3) . . ?
F37 C87 F38 106.1(3) . . ?
F37 C87 C83 112.9(3) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 H54 120.8 . . ?
F28 C98 F30 105.2(3) . . ?
F28 C98 C95 112.6(3) . . ?
F30 C98 C95 112.8(4) . . ?
F29 C98 F28 106.3(4) . . ?
F29 C98 F30 106.5(4) . . ?
F29 C98 C95 112.8(3) . . ?
F9 C37 C33 110.6(3) . . ?
F7 C37 F9 104.6(3) . . ?
F7 C37 C33 113.7(3) . . ?
F8 C37 F9 105.9(4) . . ?
F8 C37 F7 107.6(4) . . ?
F8 C37 C33 113.8(4) . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F23 C67 C63 113.0(4) . . ?
F22 C67 F23 104.8(4) . . ?
F22 C67 F24 108.4(4) . . ?
F22 C67 C63 112.4(4) . . ?
F24 C67 F23 104.3(4) . . ?
F24 C67 C63 113.3(4) . . ?
F18 C57 F17 103.6(4) . . ?
F18 C57 C53 112.4(4) . . ?
F17 C57 C53 114.1(3) . . ?
F16 C57 F18 106.1(4) . . ?
F16 C57 F17 106.3(4) . . ?
F16 C57 C53 113.4(4) . . ?
F11 C28 C25 112.0(3) . . ?
F12 C28 F11 105.3(3) . . ?
F12 C28 C25 113.3(4) . . ?
F10 C28 F11 106.3(4) . . ?
F10 C28 F12 105.8(4) . . ?
F10 C28 C25 113.4(4) . . ?
F25 C68 F27 105.2(3) . . ?
F25 C68 F26 106.2(4) . . ?
F25 C68 C65 114.5(3) . . ?
F27 C68 C65 111.7(4) . . ?
F26 C68 F27 106.3(3) . . ?
F26 C68 C65 112.5(3) . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C103 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 C105 120.0 . . ?
C101 C106 H106 120.0 . . ?
C102 C101 C107 118.0(5) . . ?
C106 C101 C102 120.0 . . ?
C106 C101 C107 122.0(5) . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C40 C49 H49A 109.5 . . ?
C40 C49 H49B 109.5 . . ?
C40 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F33 C97 F32 104.7(4) . . ?
F33 C97 C93 113.3(4) . . ?
F31 C97 F33 106.4(4) . . ?
F31 C97 F32 107.2(4) . . ?
F31 C97 C93 113.6(4) . . ?
F32 C97 C93 111.1(4) . . ?
F21A C58 C55 109.3(8) . . ?
F19A C58 F21A 110.8(11) . . ?
F19A C58 C55 121.0(9) . . ?
F19A C58 F20A 109.5(9) . . ?
F20A C58 F21A 91.0(9) . . ?
F20A C58 C55 111.1(4) . . ?
F20B C58 C55 119.1(11) . . ?
F20B C58 F21B 105.0(14) . . ?
F20B C58 F19B 117.6(13) . . ?
F21B C58 C55 107.5(8) . . ?
F19B C58 C55 107.6(5) . . ?
F19B C58 F21B 97.2(10) . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C125 H12A 110.1 . . ?
O3 C125 H12B 110.1 . . ?
O3 C125 C126 108.1(4) . . ?
H12A C125 H12B 108.4 . . ?
C126 C125 H12A 110.1 . . ?
C126 C125 H12B 110.1 . . ?
O4 C127 H12C 109.6 . . ?
O4 C127 H12D 109.6 . . ?
O4 C127 C128 110.3(4) . . ?
H12C C127 H12D 108.1 . . ?
C128 C127 H12C 109.6 . . ?
C128 C127 H12D 109.6 . . ?
O3 C124 H12E 109.9 . . ?
O3 C124 H12F 109.9 . . ?
O3 C124 C123 109.1(4) . . ?
H12E C124 H12F 108.3 . . ?
C123 C124 H12E 109.9 . . ?
C123 C124 H12F 109.9 . . ?
O4 C126 C125 109.7(4) . . ?
O4 C126 H12G 109.7 . . ?
O4 C126 H12H 109.7 . . ?
C125 C126 H12G 109.7 . . ?
C125 C126 H12H 109.7 . . ?
H12G C126 H12H 108.2 . . ?
O5 C129 H129 124.8 . . ?
O5 C129 C130 110.4(4) . . ?
C130 C129 H129 124.8 . . ?
O6 C130 C129 110.7(4) . . ?
O6 C130 H130 124.6 . . ?
C129 C130 H130 124.6 . . ?
O6 C131 H13A 109.0 . . ?
O6 C131 H13B 109.0 . . ?
O6 C131 C132 112.9(5) . . ?
H13A C131 H13B 107.8 . . ?
C132 C131 H13A 109.0 . . ?
C132 C131 H13B 109.0 . . ?
O2 C123 C124 109.1(4) . . ?
O2 C123 H12I 109.9 . . ?
O2 C123 H12J 109.9 . . ?
C124 C123 H12I 109.9 . . ?
C124 C123 H12J 109.9 . . ?
H12I C123 H12J 108.3 . . ?
O5 C128 C127 108.8(4) . . ?
O5 C128 H12K 109.9 . . ?
O5 C128 H12L 109.9 . . ?
C127 C128 H12K 109.9 . . ?
C127 C128 H12L 109.9 . . ?
H12K C128 H12L 108.3 . . ?
O2 C122 H12M 109.6 . . ?
O2 C122 H12N 109.6 . . ?
O2 C122 C121 110.3(6) . . ?
H12M C122 H12N 108.1 . . ?
C121 C122 H12M 109.6 . . ?
C121 C122 H12N 109.6 . . ?
O1 C132 C131 110.5(5) . . ?
O1 C132 H132 124.8 . . ?
C131 C132 H132 124.8 . . ?
O1 C121 C122 105.4(6) . . ?
O1 C121 H12O 110.7 . . ?
O1 C121 H12P 110.7 . . ?
C122 C121 H12O 110.7 . . ?
C122 C121 H12P 110.7 . . ?
H12O C121 H12P 108.8 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C111 H111 120.0 . . ?
C112 C111 C116 120.0 . . ?
C116 C111 H111 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?

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
K1 F38 C87 F39 -145.8(4) 4_665 . . . ?
K1 F38 C87 F37 100.5(5) 4_665 . . . ?
K1 F38 C87 C83 -22.5(7) 4_665 . . . ?
K1 F27 C68 F25 30.5(5) 4_665 . . . ?
K1 F27 C68 F26 -81.8(4) 4_665 . . . ?
K1 F27 C68 C65 155.3(3) 4_665 . . . ?
K1 O4 C127 C128 -34.8(5) . . . . ?
K1 O4 C126 C125 38.4(5) . . . . ?
K1 O3 C125 C126 58.1(4) . . . . ?
K1 O3 C124 C123 -46.0(5) . . . . ?
K1 O5 C129 C130 48.9(5) . . . . ?
K1 O5 C128 C127 -59.0(5) . . . . ?
K1 O2 C123 C124 -51.2(4) . . . . ?
K1 O2 C122 C121 40.3(7) . . . . ?
K1 O6 C130 C129 42.7(5) . . . . ?
K1 O6 C131 C132 -36.9(6) . . . . ?
K1 O1 C132 C131 -46.7(7) . . . . ?
K1 O1 C121 C122 60.2(7) . . . . ?
F3 C74 C73 C72 178.8(3) . . . . ?
F1 C14 C13 C12 179.6(4) . . . . ?
N3 C71 C72 C81 -8.8(5) . . . . ?
N3 C71 C72 C73 174.9(3) . . . . ?
O4 C127 C128 O5 63.1(5) . . . . ?
N1 C11 C16 C31 -3.2(5) . . . . ?
N1 C11 C16 C15 178.4(3) . . . . ?
N1 C11 C12 C21 1.0(5) . . . . ?
N1 C11 C12 C13 179.8(3) . . . . ?
O3 C125 C126 O4 -64.5(5) . . . . ?
O3 C124 C123 O2 65.2(5) . . . . ?
O5 C129 C130 O6 -61.3(6) . . . . ?
O2 C122 C121 O1 -66.2(7) . . . . ?
O6 C131 C132 O1 54.5(7) . . . . ?
C76 C71 C72 C81 171.1(3) . . . . ?
C76 C71 C72 C73 -5.2(5) . . . . ?
C76 C91 C96 C95 174.3(3) . . . . ?
C76 C91 C92 C93 -171.6(3) . . . . ?
C76 C75 C74 F3 178.9(3) . . . . ?
C76 C75 C74 C73 -2.9(5) . . . . ?
C71 C76 C91 C96 129.4(4) . . . . ?
C71 C76 C91 C92 -56.1(5) . . . . ?
C71 C76 C75 C74 1.1(5) . . . . ?
C71 C72 C73 C74 3.5(5) . . . . ?
C81 C72 C73 C74 -172.9(3) . . . . ?
C81 C82 C83 C84 -1.8(5) . . . . ?
C81 C82 C83 C87 175.1(3) . . . . ?
C81 C86 C85 C84 -0.5(5) . . . . ?
C81 C86 C85 C88 -179.1(3) . . . . ?
C72 C81 C82 C83 -171.4(3) . . . . ?
C72 C81 C86 C85 172.7(3) . . . . ?
C91 C76 C71 N3 1.3(5) . . . . ?
C91 C76 C71 C72 -178.7(3) . . . . ?
C91 C76 C75 C74 -177.4(3) . . . . ?
C31 C16 C15 C14 -177.3(4) . . . . ?
C75 C76 C71 N3 -177.2(3) . . . . ?
C75 C76 C71 C72 2.9(5) . . . . ?
C75 C76 C91 C96 -52.1(4) . . . . ?
C75 C76 C91 C92 122.4(4) . . . . ?
C75 C74 C73 C72 0.5(5) . . . . ?
C82 C81 C72 C71 -38.6(5) . . . . ?
C82 C81 C72 C73 137.7(3) . . . . ?
C82 C81 C86 C85 -0.6(5) . . . . ?
C82 C83 C84 C85 0.7(5) . . . . ?
C82 C83 C87 F38 -55.6(5) . . . . ?
C82 C83 C87 F39 63.7(5) . . . . ?
C82 C83 C87 F37 -174.8(3) . . . . ?
C51 C42 C41 N2 -4.9(5) . . . . ?
C51 C42 C41 C46 174.5(3) . . . . ?
C51 C42 C43 C44 -174.4(3) . . . . ?
C51 C52 C53 C54 -2.1(5) . . . . ?
C51 C52 C53 C57 177.8(3) . . . . ?
C51 C56 C55 C54 -1.1(6) . . . . ?
C51 C56 C55 C58 177.2(4) . . . . ?
C42 C51 C52 C53 -172.9(3) . . . . ?
C42 C51 C56 C55 174.6(3) . . . . ?
C42 C43 C44 F2 178.6(3) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C86 C81 C72 C71 148.5(3) . . . . ?
C86 C81 C72 C73 -35.2(5) . . . . ?
C86 C81 C82 C83 1.7(5) . . . . ?
C86 C85 C84 C83 0.4(5) . . . . ?
C86 C85 C88 F36 -140.3(6) . . . . ?
C86 C85 C88 F35 -19.8(11) . . . . ?
C86 C85 C88 F34 109.9(8) . . . . ?
C86 C85 C88 F35A 49.0(11) . . . . ?
C86 C85 C88 F36A -59.7(10) . . . . ?
C86 C85 C88 F34A 176.6(15) . . . . ?
C11 C16 C15 C14 1.2(6) . . . . ?
C11 C12 C21 C22 132.3(4) . . . . ?
C11 C12 C21 C26 -49.1(5) . . . . ?
C11 C12 C13 C14 2.5(6) . . . . ?
C16 C31 C32 C33 -176.5(3) . . . . ?
C16 C31 C36 C35 177.5(3) . . . . ?
C16 C11 C12 C21 -179.8(3) . . . . ?
C16 C11 C12 C13 -1.0(5) . . . . ?
C16 C15 C14 F1 178.6(4) . . . . ?
C16 C15 C14 C13 0.3(6) . . . . ?
C46 C45 C44 F2 178.2(3) . . . . ?
C46 C45 C44 C43 -2.3(6) . . . . ?
C46 C61 C66 C65 -176.5(3) . . . . ?
C46 C61 C62 C63 176.8(3) . . . . ?
C5 N5 C10 C19 158.2(7) . . . . ?
C5 N5 C10 C17 -82.7(8) . . . . ?
C5 N5 C10 C18 37.3(9) . . . . ?
C12 C11 C16 C31 177.6(3) . . . . ?
C12 C11 C16 C15 -0.8(5) . . . . ?
C12 C21 C22 C23 179.4(3) . . . . ?
C12 C21 C26 C25 -177.4(3) . . . . ?
C45 C46 C41 N2 179.9(3) . . . . ?
C45 C46 C41 C42 0.5(5) . . . . ?
C45 C46 C61 C66 135.0(4) . . . . ?
C45 C46 C61 C62 -42.1(5) . . . . ?
C41 C42 C43 C44 3.8(5) . . . . ?
C41 C46 C45 C44 2.4(5) . . . . ?
C41 C46 C61 C66 -43.8(5) . . . . ?
C41 C46 C61 C62 139.1(4) . . . . ?
C95 C94 C93 C92 1.1(6) . . . . ?
C95 C94 C93 C97 -174.4(4) . . . . ?
C21 C12 C13 C14 -178.7(4) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C21 C22 C23 C27 177.4(3) . . . . ?
C21 C26 C25 C24 -2.3(6) . . . . ?
C21 C26 C25 C28 177.7(4) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C22 C23 C27 F15 -172.3(3) . . . . ?
C22 C23 C27 F14 67.0(5) . . . . ?
C22 C23 C27 F13 -52.5(5) . . . . ?
C26 C21 C22 C23 0.8(5) . . . . ?
C26 C25 C24 C23 1.4(6) . . . . ?
C26 C25 C28 F11 -140.0(4) . . . . ?
C26 C25 C28 F12 -20.9(5) . . . . ?
C26 C25 C28 F10 99.7(5) . . . . ?
C32 C31 C16 C11 -46.4(5) . . . . ?
C32 C31 C16 C15 132.1(4) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
C32 C33 C34 C35 0.8(5) . . . . ?
C32 C33 C37 F9 -118.1(4) . . . . ?
C32 C33 C37 F7 -0.8(5) . . . . ?
C32 C33 C37 F8 122.8(5) . . . . ?
C52 C51 C42 C41 -43.0(5) . . . . ?
C52 C51 C42 C43 135.2(4) . . . . ?
C52 C51 C56 C55 -0.2(5) . . . . ?
C52 C53 C54 C55 0.8(6) . . . . ?
C52 C53 C57 F18 -128.4(4) . . . . ?
C52 C53 C57 F17 -10.8(5) . . . . ?
C52 C53 C57 F16 111.1(5) . . . . ?
C96 C91 C92 C93 2.9(5) . . . . ?
C96 C95 C94 C93 1.4(5) . . . . ?
C96 C95 C98 F28 -68.9(5) . . . . ?
C96 C95 C98 F30 172.1(3) . . . . ?
C96 C95 C98 F29 51.4(5) . . . . ?
C36 C31 C16 C11 136.8(4) . . . . ?
C36 C31 C16 C15 -44.8(5) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
C36 C35 C34 C33 0.1(5) . . . . ?
C36 C35 C38 F5 -88.7(4) . . . . ?
C36 C35 C38 F6 151.8(3) . . . . ?
C36 C35 C38 F4 30.9(5) . . . . ?
C43 C42 C41 N2 177.0(3) . . . . ?
C43 C42 C41 C46 -3.6(5) . . . . ?
C56 C51 C42 C41 142.5(3) . . . . ?
C56 C51 C42 C43 -39.4(5) . . . . ?
C56 C51 C52 C53 1.7(5) . . . . ?
C56 C55 C54 C53 0.8(6) . . . . ?
C56 C55 C58 F21A -84.7(7) . . . . ?
C56 C55 C58 F19A 144.9(13) . . . . ?
C56 C55 C58 F20A 14.3(10) . . . . ?
C56 C55 C58 F20B -71.6(16) . . . . ?
C56 C55 C58 F21B 169.4(9) . . . . ?
C56 C55 C58 F19B 65.6(14) . . . . ?
C34 C33 C32 C31 -1.1(5) . . . . ?
C34 C33 C37 F9 59.8(5) . . . . ?
C34 C33 C37 F7 177.1(4) . . . . ?
C34 C33 C37 F8 -59.2(5) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C34 C35 C38 F5 87.7(4) . . . . ?
C34 C35 C38 F6 -31.8(5) . . . . ?
C34 C35 C38 F4 -152.6(4) . . . . ?
C4 N4 C40 C48 173.4(6) . . . . ?
C4 N4 C40 C47 -68.2(7) . . . . ?
C4 N4 C40 C49 52.8(7) . . . . ?
C84 C83 C87 F38 121.3(4) . . . . ?
C84 C83 C87 F39 -119.4(4) . . . . ?
C84 C83 C87 F37 2.2(5) . . . . ?
C84 C85 C88 F36 41.1(7) . . . . ?
C84 C85 C88 F35 161.6(10) . . . . ?
C84 C85 C88 F34 -68.7(9) . . . . ?
C84 C85 C88 F35A -129.7(11) . . . . ?
C84 C85 C88 F36A 121.6(10) . . . . ?
C84 C85 C88 F34A -2.0(15) . . . . ?
C61 C46 C45 C44 -176.4(3) . . . . ?
C61 C46 C41 N2 -1.3(5) . . . . ?
C61 C46 C41 C42 179.3(3) . . . . ?
C61 C66 C65 C64 -1.1(6) . . . . ?
C61 C66 C65 C68 176.8(4) . . . . ?
C88 C85 C84 C83 179.0(3) . . . . ?
C24 C23 C27 F15 6.9(5) . . . . ?
C24 C23 C27 F14 -113.8(4) . . . . ?
C24 C23 C27 F13 126.7(4) . . . . ?
C24 C25 C28 F11 40.1(5) . . . . ?
C24 C25 C28 F12 159.1(4) . . . . ?
C24 C25 C28 F10 -80.2(5) . . . . ?
C94 C95 C96 C91 -1.8(5) . . . . ?
C94 C95 C98 F28 110.2(4) . . . . ?
C94 C95 C98 F30 -8.8(5) . . . . ?
C94 C95 C98 F29 -129.5(4) . . . . ?
C94 C93 C92 C91 -3.3(6) . . . . ?
C94 C93 C97 F33 -24.7(6) . . . . ?
C94 C93 C97 F31 -146.3(4) . . . . ?
C94 C93 C97 F32 92.7(5) . . . . ?
C27 C23 C24 C25 -178.5(3) . . . . ?
C15 C14 C13 C12 -2.2(7) . . . . ?
C38 C35 C36 C31 175.5(3) . . . . ?
C38 C35 C34 C33 -176.2(3) . . . . ?
C63 C64 C65 C66 1.3(6) . . . . ?
C63 C64 C65 C68 -176.5(4) . . . . ?
C66 C61 C62 C63 -0.3(6) . . . . ?
C66 C65 C68 F25 29.7(6) . . . . ?
C66 C65 C68 F27 -89.6(5) . . . . ?
C66 C65 C68 F26 151.0(4) . . . . ?
C62 C61 C66 C65 0.6(5) . . . . ?
C62 C63 C64 C65 -1.1(6) . . . . ?
C62 C63 C67 F23 33.2(6) . . . . ?
C62 C63 C67 F22 -85.2(5) . . . . ?
C62 C63 C67 F24 151.5(4) . . . . ?
C13 C12 C21 C22 -46.5(5) . . . . ?
C13 C12 C21 C26 132.1(4) . . . . ?
C64 C63 C62 C61 0.6(6) . . . . ?
C64 C63 C67 F23 -149.9(4) . . . . ?
C64 C63 C67 F22 91.7(5) . . . . ?
C64 C63 C67 F24 -31.6(6) . . . . ?
C64 C65 C68 F25 -152.4(4) . . . . ?
C64 C65 C68 F27 88.2(5) . . . . ?
C64 C65 C68 F26 -31.1(6) . . . . ?
C92 C91 C96 C95 -0.4(5) . . . . ?
C92 C93 C97 F33 159.7(4) . . . . ?
C92 C93 C97 F31 38.1(6) . . . . ?
C92 C93 C97 F32 -82.8(5) . . . . ?
C87 C83 C84 C85 -176.1(3) . . . . ?
C54 C53 C57 F18 51.5(5) . . . . ?
C54 C53 C57 F17 169.1(4) . . . . ?
C54 C53 C57 F16 -69.0(5) . . . . ?
C54 C55 C58 F21A 93.7(7) . . . . ?
C54 C55 C58 F19A -36.8(14) . . . . ?
C54 C55 C58 F20A -167.3(9) . . . . ?
C54 C55 C58 F20B 106.8(17) . . . . ?
C54 C55 C58 F21B -12.2(10) . . . . ?
C54 C55 C58 F19B -116.0(13) . . . . ?
C98 C95 C96 C91 177.4(3) . . . . ?
C98 C95 C94 C93 -177.7(4) . . . . ?
C37 C33 C32 C31 176.7(3) . . . . ?
C37 C33 C34 C35 -177.0(3) . . . . ?
C67 C63 C62 C61 177.5(4) . . . . ?
C67 C63 C64 C65 -178.0(4) . . . . ?
C57 C53 C54 C55 -179.1(4) . . . . ?
C28 C25 C24 C23 -178.7(4) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C102 C101 C106 0.0 . . . . ?
C103 C102 C101 C107 179.0(8) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C105 C106 C101 C102 0.0 . . . . ?
C105 C106 C101 C107 -179.0(8) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C97 C93 C92 C91 172.2(4) . . . . ?
C58 C55 C54 C53 -177.5(4) . . . . ?
C125 O3 C124 C123 -177.4(4) . . . . ?
C127 O4 C126 C125 176.1(4) . . . . ?
C124 O3 C125 C126 -168.8(4) . . . . ?
C126 O4 C127 C128 -171.7(4) . . . . ?
C129 O5 C128 C127 170.1(4) . . . . ?
C130 O6 C131 C132 -177.3(5) . . . . ?
C131 O6 C130 C129 -176.9(4) . . . . ?
C123 O2 C122 C121 172.0(5) . . . . ?
C128 O5 C129 C130 177.4(5) . . . . ?
C122 O2 C123 C124 175.6(4) . . . . ?
C132 O1 C121 C122 -157.1(6) . . . . ?
C121 O1 C132 C131 173.4(6) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C111 C116 C115 C114 0.0 . . . . ?
C116 C115 C114 C113 0.0 . . . . ?
C115 C114 C113 C112 0.0 . . . . ?
C113 C112 C111 C116 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




############## END ####################


