# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_rm40
_database_code_depnum_ccdc_archive 'CCDC 2167772'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology
Slovakia
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H24 F12 Mn N2 O4'
_chemical_formula_sum            'C34 H24 F12 Mn N2 O4'
_chemical_formula_weight         807.49
_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'
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                   9.1007(3)
_cell_length_b                   18.3155(6)
_cell_length_c                   10.1535(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.269(3)
_cell_angle_gamma                90
_cell_volume                     1670.33(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21166
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.59
_cell_measurement_theta_min      4.83
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    4.216
_exptl_absorpt_correction_T_max  0.3168
_exptl_absorpt_correction_T_min  0.1221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14594
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.886
_diffrn_reflns_theta_min         4.829
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2778
_reflns_number_total             3181
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2014  (Burla et al.,  2007)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.5712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.500000 0.500000 0.500000 0.02442(13) Uani 1 2 d S . P . .
F1 F 0.84212(14) 0.29212(6) 0.49567(13) 0.0397(3) Uani 1 1 d . . . . .
F2 F 0.93404(15) 0.36640(8) 0.65050(12) 0.0471(3) Uani 1 1 d . . . . .
F3 F 1.02351(13) 0.36210(7) 0.46801(13) 0.0434(3) Uani 1 1 d . . . . .
F4 F 0.65543(13) 0.53763(7) 0.06880(11) 0.0380(3) Uani 1 1 d . . . . .
F5 F 0.75064(14) 0.62718(6) 0.19015(13) 0.0400(3) Uani 1 1 d . . . . .
F6 F 0.88927(13) 0.53785(7) 0.14835(12) 0.0365(3) Uani 1 1 d . . . . .
O1 O 0.67018(14) 0.41707(7) 0.51930(12) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.59624(14) 0.53653(7) 0.33118(13) 0.0288(3) Uani 1 1 d . . . . .
N1 N 0.34429(17) 0.42895(9) 0.36029(15) 0.0263(3) Uani 1 1 d . . . . .
C1 C 0.8981(2) 0.35931(11) 0.51827(19) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.7831(2) 0.41732(10) 0.46272(18) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.8142(2) 0.46147(10) 0.35917(19) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.905903 0.454789 0.327439 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7160(2) 0.51537(10) 0.29961(18) 0.0256(4) Uani 1 1 d . . . . .
C5 C 0.7541(2) 0.55472(11) 0.17613(19) 0.0280(4) Uani 1 1 d . . . . .
C6 C 0.3502(2) 0.35565(11) 0.3660(2) 0.0338(5) Uani 1 1 d . . . . .
H6 H 0.418361 0.333639 0.435344 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2630(2) 0.31077(11) 0.2769(2) 0.0332(5) Uani 1 1 d . . . . .
H7 H 0.272019 0.259245 0.285340 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1619(2) 0.34097(11) 0.17492(19) 0.0274(4) Uani 1 1 d . . . . .
C9 C 0.1541(2) 0.41699(11) 0.16915(18) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.085702 0.440238 0.101525 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2456(2) 0.45827(11) 0.26163(18) 0.0271(4) Uani 1 1 d . . . . .
H10 H 0.238799 0.509948 0.255432 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0630(2) 0.29417(11) 0.0746(2) 0.0317(4) Uani 1 1 d . . . . .
H11A H 0.088889 0.302727 -0.015199 0.038 Uiso 1 1 calc R U . . .
H11B H 0.082245 0.242085 0.097117 0.038 Uiso 1 1 calc R U . . .
C12 C -0.1006(2) 0.30991(10) 0.07087(19) 0.0284(4) Uani 1 1 d . . . . .
C13 C -0.1753(2) 0.27846(11) 0.1656(2) 0.0324(4) Uani 1 1 d . . . . .
H13 H -0.123381 0.246742 0.231218 0.039 Uiso 1 1 calc R U . . .
C14 C -0.3247(2) 0.29294(12) 0.1653(2) 0.0370(5) Uani 1 1 d . . . . .
H14 H -0.374554 0.271159 0.230675 0.044 Uiso 1 1 calc R U . . .
C15 C -0.4017(2) 0.33903(12) 0.0702(2) 0.0363(5) Uani 1 1 d . . . . .
H15 H -0.504003 0.349141 0.070572 0.044 Uiso 1 1 calc R U . . .
C16 C -0.3285(2) 0.37042(12) -0.0257(2) 0.0364(5) Uani 1 1 d . . . . .
H16 H -0.380818 0.401690 -0.091842 0.044 Uiso 1 1 calc R U . . .
C17 C -0.1788(2) 0.35588(11) -0.0245(2) 0.0328(4) Uani 1 1 d . . . . .
H17 H -0.128870 0.377680 -0.089791 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1555(13) 3_666 ?
Mn1 O1 2.1555(13) . ?
Mn1 O2 2.1532(13) . ?
Mn1 O2 2.1532(13) 3_666 ?
Mn1 N1 2.2508(16) . ?
Mn1 N1 2.2508(16) 3_666 ?
F1 C1 1.338(2) . ?
F2 C1 1.336(2) . ?
F3 C1 1.324(2) . ?
F4 C5 1.333(2) . ?
F5 C5 1.336(2) . ?
F6 C5 1.342(2) . ?
O1 C2 1.255(2) . ?
O2 C4 1.246(2) . ?
N1 C6 1.344(3) . ?
N1 C10 1.345(2) . ?
C1 C2 1.534(3) . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C4 C5 1.533(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C8 C9 1.395(3) . ?
C8 C11 1.512(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 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
O1 Mn1 O1 180.0 . 3_666 ?
O1 Mn1 N1 91.15(5) 3_666 3_666 ?
O1 Mn1 N1 91.15(5) . . ?
O1 Mn1 N1 88.85(5) . 3_666 ?
O1 Mn1 N1 88.85(5) 3_666 . ?
O2 Mn1 O1 95.00(5) . 3_666 ?
O2 Mn1 O1 85.00(5) 3_666 3_666 ?
O2 Mn1 O1 85.00(5) . . ?
O2 Mn1 O1 95.00(5) 3_666 . ?
O2 Mn1 O2 180.0 . 3_666 ?
O2 Mn1 N1 91.52(5) 3_666 . ?
O2 Mn1 N1 88.48(5) . . ?
O2 Mn1 N1 88.48(5) 3_666 3_666 ?
O2 Mn1 N1 91.52(5) . 3_666 ?
N1 Mn1 N1 180.0 . 3_666 ?
C2 O1 Mn1 125.80(12) . . ?
C4 O2 Mn1 126.36(12) . . ?
C6 N1 Mn1 122.23(13) . . ?
C6 N1 C10 116.62(16) . . ?
C10 N1 Mn1 121.04(13) . . ?
F1 C1 C2 110.84(16) . . ?
F2 C1 F1 106.65(16) . . ?
F2 C1 C2 110.14(16) . . ?
F3 C1 F1 107.31(16) . . ?
F3 C1 F2 107.27(16) . . ?
F3 C1 C2 114.28(16) . . ?
O1 C2 C1 112.94(16) . . ?
O1 C2 C3 128.98(18) . . ?
C3 C2 C1 118.08(16) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.85(17) . . ?
C4 C3 H3 118.6 . . ?
O2 C4 C3 129.12(18) . . ?
O2 C4 C5 112.72(17) . . ?
C3 C4 C5 118.14(17) . . ?
F4 C5 F5 107.24(16) . . ?
F4 C5 F6 107.08(15) . . ?
F4 C5 C4 110.31(16) . . ?
F5 C5 F6 106.81(16) . . ?
F5 C5 C4 111.56(15) . . ?
F6 C5 C4 113.53(16) . . ?
N1 C6 H6 118.2 . . ?
N1 C6 C7 123.60(18) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.76(19) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 116.96(18) . . ?
C7 C8 C11 121.93(18) . . ?
C9 C8 C11 121.11(17) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.89(17) . . ?
C10 C9 H9 120.1 . . ?
N1 C10 C9 123.15(18) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C8 C11 H11A 109.1 . . ?
C8 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C8 112.68(16) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C13 C12 C11 119.59(18) . . ?
C13 C12 C17 118.74(19) . . ?
C17 C12 C11 121.67(18) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.59(19) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17 119.5 . . ?

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
Mn1 O1 C2 C1 168.29(11) . . . . ?
Mn1 O1 C2 C3 -12.5(3) . . . . ?
Mn1 O2 C4 C3 3.3(3) . . . . ?
Mn1 O2 C4 C5 -177.99(11) . . . . ?
Mn1 N1 C6 C7 -175.81(16) . . . . ?
Mn1 N1 C10 C9 176.20(14) . . . . ?
F1 C1 C2 O1 63.8(2) . . . . ?
F1 C1 C2 C3 -115.58(19) . . . . ?
F2 C1 C2 O1 -54.0(2) . . . . ?
F2 C1 C2 C3 126.64(19) . . . . ?
F3 C1 C2 O1 -174.85(16) . . . . ?
F3 C1 C2 C3 5.8(3) . . . . ?
O1 C2 C3 C4 -0.2(3) . . . . ?
O2 C4 C5 F4 -66.0(2) . . . . ?
O2 C4 C5 F5 53.1(2) . . . . ?
O2 C4 C5 F6 173.87(16) . . . . ?
N1 C6 C7 C8 -0.3(3) . . . . ?
C1 C2 C3 C4 178.99(17) . . . . ?
C2 C3 C4 O2 5.5(3) . . . . ?
C2 C3 C4 C5 -173.20(17) . . . . ?
C3 C4 C5 F4 112.92(19) . . . . ?
C3 C4 C5 F5 -128.00(18) . . . . ?
C3 C4 C5 F6 -7.3(2) . . . . ?
C6 N1 C10 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C6 C7 C8 C11 -179.8(2) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C7 C8 C11 C12 122.8(2) . . . . ?
C8 C9 C10 N1 -0.4(3) . . . . ?
C8 C11 C12 C13 -81.6(2) . . . . ?
C8 C11 C12 C17 97.7(2) . . . . ?
C9 C8 C11 C12 -56.7(3) . . . . ?
C10 N1 C6 C7 0.6(3) . . . . ?
C11 C8 C9 C10 -179.87(18) . . . . ?
C11 C12 C13 C14 179.07(19) . . . . ?
C11 C12 C17 C16 -179.30(19) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C12 C17 C16 0.0(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C12 0.4(3) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?

_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_rajnak_crrm82_01_a
_database_code_depnum_ccdc_archive 'CCDC 2167775'
loop_
_audit_author_name
_audit_author_address
'Erika Samolova'
;Czech Academy of Science, UC San Diego
Czech Republic
;
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H22 Cl2 F12 Mn N2 O4'
_chemical_formula_sum            'C34 H22 Cl2 F12 Mn N2 O4'
_chemical_formula_weight         876.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.0957(12)
_cell_length_b                   14.6737(14)
_cell_length_c                   14.2674(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.613(5)
_cell_angle_gamma                90
_cell_volume                     1815.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    973
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.725
_diffrn_reflns_theta_min         2.729
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3026
_reflns_number_total             3443
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.097
_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)+(0.0219P)²+1.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0646
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F3-C13 \\sim F3A-C13A \\sim F2A-C13A \\sim F1-C13 \\sim F1A-C13A \\sim F2-C13
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C16, C17A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C16, C17, F6, F4, F5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14, C13, F1, F2, F3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14, C13A, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F5A)=Sof(F4A)=Sof(F6A)=Sof(C17A)=1-FVAR(1)
 Sof(C17)=Sof(F4)=Sof(F6)=Sof(F5)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C13)=1-FVAR(2)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=Sof(C13A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C12(H12), C1(H1), C11(H11), C8(H8), C9(H9), C15(H15)
;
_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 0.500000 1.000000 0.500000 0.01837(9) Uani 1 2 d S . P . .
Cl1 Cl 0.64342(6) 0.29840(4) 0.63949(4) 0.04598(14) Uani 1 1 d . . . . .
O1 O 0.30481(12) 0.95491(8) 0.38077(8) 0.0235(2) Uani 1 1 d . . . . .
O2 O 0.38448(12) 0.93404(7) 0.59384(7) 0.0212(2) Uani 1 1 d . . . . .
N1 N 0.63000(14) 0.87010(9) 0.49598(9) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.76962(18) 0.77126(11) 0.41936(12) 0.0242(3) Uani 1 1 d . . . . .
H2 H 0.802589 0.758108 0.363676 0.029 Uiso 1 1 calc R U . . .
C3 C 0.80993(17) 0.71383(11) 0.50033(12) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.72522(19) 0.39334(11) 0.60066(12) 0.0260(4) Uani 1 1 d . . . . .
C4 C 0.75438(19) 0.73588(12) 0.57836(12) 0.0259(4) Uani 1 1 d . . . . .
H4 H 0.776923 0.697794 0.634779 0.031 Uiso 1 1 calc R U . . .
C16 C 0.24974(19) 0.90384(11) 0.56745(12) 0.0247(4) Uani 1 1 d . . . . .
C5 C 0.66664(19) 0.81317(11) 0.57322(12) 0.0252(4) Uani 1 1 d . . . . .
H5 H 0.630015 0.826982 0.627283 0.030 Uiso 1 1 calc R U . . .
C12 C 0.91049(18) 0.51321(11) 0.63375(12) 0.0252(4) Uani 1 1 d . . . . .
H12 H 0.995780 0.543546 0.678034 0.030 Uiso 1 1 calc R U . . .
C7 C 0.84951(18) 0.54630(11) 0.53843(12) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.68109(19) 0.84784(11) 0.42008(12) 0.0239(3) Uani 1 1 d . . . . .
H1 H 0.655245 0.886534 0.364074 0.029 Uiso 1 1 calc R U . . .
C14 C 0.18200(19) 0.92468(13) 0.38863(12) 0.0299(4) Uani 1 1 d . . . . .
C11 C 0.84916(19) 0.43683(12) 0.66535(12) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.891903 0.414805 0.730565 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7253(2) 0.50066(12) 0.47498(12) 0.0289(4) Uani 1 1 d . . . . .
H8 H 0.682462 0.522173 0.409559 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6626(2) 0.42423(12) 0.50539(13) 0.0312(4) Uani 1 1 d . . . . .
H9 H 0.577643 0.393464 0.461293 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9125(2) 0.63154(11) 0.50486(13) 0.0283(4) Uani 1 1 d . . . . .
H6A H 0.923744 0.620735 0.438885 0.034 Uiso 1 1 calc R U . . .
H6B H 1.016217 0.644504 0.550647 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1448(2) 0.90021(15) 0.47388(13) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.042774 0.880189 0.467151 0.045 Uiso 1 1 calc R U . . .
F2A F 0.0526(2) 0.9961(3) 0.23382(19) 0.0664(12) Uani 0.647(6) 1 d D . P A 1
F1A F 0.0819(4) 0.8523(3) 0.2365(3) 0.0893(18) Uani 0.647(6) 1 d D U P A 1
F3A F -0.0877(8) 0.9129(6) 0.2934(7) 0.0394(12) Uani 0.647(6) 1 d D . P A 1
C13A C 0.0537(6) 0.9223(3) 0.2868(3) 0.0327(9) Uani 0.647(6) 1 d D . P A 1
C17 C 0.215(3) 0.8428(16) 0.6580(14) 0.036(2) Uani 0.235(16) 1 d . . P B 1
F4 F 0.0774(19) 0.8266(17) 0.6397(7) 0.065(5) Uani 0.235(16) 1 d . . P B 1
F6 F 0.258(6) 0.916(2) 0.733(3) 0.041(4) Uani 0.235(16) 1 d . . P B 1
F5 F 0.314(3) 0.7786(8) 0.6881(14) 0.071(5) Uani 0.235(16) 1 d . . P B 1
F5A F 0.2626(17) 0.9023(7) 0.7371(8) 0.0349(12) Uani 0.765(16) 1 d . . P B 2
F4A F 0.0402(3) 0.8769(4) 0.63498(19) 0.0486(10) Uani 0.765(16) 1 d . . P B 2
F6A F 0.2208(8) 0.7768(2) 0.6595(2) 0.0547(13) Uani 0.765(16) 1 d . . P B 2
C17A C 0.1946(6) 0.8679(4) 0.6504(4) 0.0292(10) Uani 0.765(16) 1 d . . P B 2
F1 F 0.0922(6) 0.9193(7) 0.2179(3) 0.076(3) Uani 0.353(6) 1 d D U P A 2
F2 F 0.0336(5) 0.8007(3) 0.2839(4) 0.0609(16) Uani 0.353(6) 1 d D . P A 2
F3 F -0.0760(14) 0.9264(10) 0.2926(14) 0.047(3) Uani 0.353(6) 1 d D . P A 2
C13 C 0.0583(11) 0.8894(5) 0.2955(6) 0.0399(18) Uani 0.353(6) 1 d D . P A 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 O1 2.1577(11) . ?
Mn1 O1 2.1577(11) 3_676 ?
Mn1 O2 2.1644(10) . ?
Mn1 O2 2.1644(10) 3_676 ?
Mn1 N1 2.2528(13) 3_676 ?
Mn1 N1 2.2529(13) . ?
Cl1 C10 1.7467(17) . ?
O1 C14 1.238(2) . ?
O2 C16 1.2493(19) . ?
N1 C5 1.342(2) . ?
N1 C1 1.342(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(2) . ?
C2 C1 1.384(2) . ?
C3 C4 1.393(2) . ?
C3 C6 1.515(2) . ?
C10 C11 1.378(2) . ?
C10 C9 1.382(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(2) . ?
C16 C15 1.388(2) . ?
C16 C17 1.677(18) . ?
C16 C17A 1.513(6) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C7 1.392(2) . ?
C12 C11 1.387(2) . ?
C7 C8 1.388(2) . ?
C7 C6 1.513(2) . ?
C1 H1 0.9500 . ?
C14 C15 1.404(2) . ?
C14 C13A 1.564(5) . ?
C14 C13 1.548(10) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15 0.9500 . ?
F2A C13A 1.319(4) . ?
F1A C13A 1.321(4) . ?
F3A C13A 1.325(5) . ?
C17 F4 1.23(2) . ?
C17 F6 1.48(4) . ?
C17 F5 1.283(19) . ?
F5A C17A 1.306(13) . ?
F4A C17A 1.361(5) . ?
F6A C17A 1.357(4) . ?
F1 C13 1.311(6) . ?
F2 C13 1.323(6) . ?
F3 C13 1.326(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 180.00(6) . 3_676 ?
O1 Mn1 O2 85.01(4) 3_676 3_676 ?
O1 Mn1 O2 95.00(4) . 3_676 ?
O1 Mn1 O2 95.00(4) 3_676 . ?
O1 Mn1 O2 85.00(4) . . ?
O1 Mn1 N1 88.08(4) . 3_676 ?
O1 Mn1 N1 88.08(4) 3_676 . ?
O1 Mn1 N1 91.92(4) 3_676 3_676 ?
O1 Mn1 N1 91.92(4) . . ?
O2 Mn1 O2 180.0 . 3_676 ?
O2 Mn1 N1 90.33(4) . 3_676 ?
O2 Mn1 N1 89.67(4) . . ?
O2 Mn1 N1 90.33(4) 3_676 . ?
O2 Mn1 N1 89.67(4) 3_676 3_676 ?
N1 Mn1 N1 180.0 3_676 . ?
C14 O1 Mn1 126.03(10) . . ?
C16 O2 Mn1 126.00(10) . . ?
C5 N1 Mn1 120.50(10) . . ?
C1 N1 Mn1 122.63(11) . . ?
C1 N1 C5 116.78(14) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.66(14) . . ?
C2 C3 C4 117.15(15) . . ?
C2 C3 C6 121.60(14) . . ?
C4 C3 C6 121.24(15) . . ?
C11 C10 Cl1 119.83(13) . . ?
C11 C10 C9 121.13(16) . . ?
C9 C10 Cl1 119.03(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.59(15) . . ?
C5 C4 H4 120.2 . . ?
O2 C16 C15 129.07(15) . . ?
O2 C16 C17 110.6(8) . . ?
O2 C16 C17A 114.5(2) . . ?
C15 C16 C17 119.1(8) . . ?
C15 C16 C17A 116.4(2) . . ?
N1 C5 C4 123.56(15) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C7 121.27(15) . . ?
C12 C7 C6 121.38(15) . . ?
C8 C7 C12 118.31(15) . . ?
C8 C7 C6 120.28(15) . . ?
N1 C1 C2 123.23(15) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
O1 C14 C15 129.10(15) . . ?
O1 C14 C13A 111.33(19) . . ?
O1 C14 C13 118.9(3) . . ?
C15 C14 C13A 119.4(2) . . ?
C15 C14 C13 110.8(3) . . ?
C10 C11 C12 118.98(15) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.14(15) . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.16(16) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C3 C6 H6A 109.1 . . ?
C3 C6 H6B 109.1 . . ?
C7 C6 C3 112.66(13) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C16 C15 C14 123.19(16) . . ?
C16 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
F2A C13A C14 112.9(3) . . ?
F2A C13A F1A 107.2(4) . . ?
F2A C13A F3A 106.7(4) . . ?
F1A C13A C14 108.0(3) . . ?
F1A C13A F3A 108.0(5) . . ?
F3A C13A C14 113.8(5) . . ?
F4 C17 C16 110.9(13) . . ?
F4 C17 F6 109(2) . . ?
F4 C17 F5 119.8(18) . . ?
F6 C17 C16 96(2) . . ?
F5 C17 C16 112.1(13) . . ?
F5 C17 F6 107(2) . . ?
F5A C17A C16 115.6(7) . . ?
F5A C17A F4A 106.6(8) . . ?
F5A C17A F6A 105.7(6) . . ?
F4A C17A C16 114.2(3) . . ?
F6A C17A C16 109.1(3) . . ?
F6A C17A F4A 104.7(4) . . ?
F1 C13 C14 108.5(6) . . ?
F1 C13 F2 107.4(7) . . ?
F1 C13 F3 106.6(8) . . ?
F2 C13 C14 119.2(6) . . ?
F2 C13 F3 106.1(9) . . ?
F3 C13 C14 108.3(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C14 C15 -9.7(3) . . . . ?
Mn1 O1 C14 C13A 165.57(18) . . . . ?
Mn1 O1 C14 C13 -175.9(3) . . . . ?
Mn1 O2 C16 C15 3.6(3) . . . . ?
Mn1 O2 C16 C17 170.5(9) . . . . ?
Mn1 O2 C16 C17A -175.3(2) . . . . ?
Mn1 N1 C5 C4 -175.59(13) . . . . ?
Mn1 N1 C1 C2 175.68(12) . . . . ?
Cl1 C10 C11 C12 -178.68(13) . . . . ?
Cl1 C10 C9 C8 178.70(14) . . . . ?
O1 C14 C15 C16 -2.5(4) . . . . ?
O1 C14 C13A F2A -42.2(4) . . . . ?
O1 C14 C13A F1A 76.2(4) . . . . ?
O1 C14 C13A F3A -163.9(5) . . . . ?
O1 C14 C13 F1 -15.8(7) . . . . ?
O1 C14 C13 F2 107.5(5) . . . . ?
O1 C14 C13 F3 -131.2(7) . . . . ?
O2 C16 C15 C14 5.9(3) . . . . ?
O2 C16 C17 F4 168.1(13) . . . . ?
O2 C16 C17 F6 55(2) . . . . ?
O2 C16 C17 F5 -55(2) . . . . ?
O2 C16 C17A F5A 25.2(8) . . . . ?
O2 C16 C17A F4A 149.4(3) . . . . ?
O2 C16 C17A F6A -93.8(5) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C2 C3 C6 C7 -132.83(16) . . . . ?
C3 C2 C1 N1 -0.4(2) . . . . ?
C3 C4 C5 N1 0.1(3) . . . . ?
C4 C3 C6 C7 48.3(2) . . . . ?
C5 N1 C1 C2 -1.0(2) . . . . ?
C12 C7 C8 C9 0.2(2) . . . . ?
C12 C7 C6 C3 -103.00(18) . . . . ?
C7 C12 C11 C10 -0.1(2) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C1 N1 C5 C4 1.2(2) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C1 C2 C3 C6 -177.25(15) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C11 C12 C7 C8 -0.2(2) . . . . ?
C11 C12 C7 C6 177.78(15) . . . . ?
C8 C7 C6 C3 74.96(19) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C6 C3 C4 C5 177.40(15) . . . . ?
C6 C7 C8 C9 -177.79(15) . . . . ?
C15 C16 C17 F4 -23.6(17) . . . . ?
C15 C16 C17 F6 -136(2) . . . . ?
C15 C16 C17 F5 113.2(16) . . . . ?
C15 C16 C17A F5A -153.9(7) . . . . ?
C15 C16 C17A F4A -29.6(4) . . . . ?
C15 C16 C17A F6A 87.2(4) . . . . ?
C15 C14 C13A F2A 133.6(3) . . . . ?
C15 C14 C13A F1A -108.1(4) . . . . ?
C15 C14 C13A F3A 11.9(6) . . . . ?
C15 C14 C13 F1 175.6(5) . . . . ?
C15 C14 C13 F2 -61.1(7) . . . . ?
C15 C14 C13 F3 60.2(8) . . . . ?
C13A C14 C15 C16 -177.4(2) . . . . ?
C17 C16 C15 C14 -160.1(10) . . . . ?
C17A C16 C15 C14 -175.2(3) . . . . ?
C13 C14 C15 C16 164.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
