# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2018_11_14_lsz-435-1_n
_database_code_depnum_ccdc_archive 'CCDC 1952897'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre University of Warsaw
Poland
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 F Fe N3 O4'
_chemical_formula_sum            'C30 H30 F Fe N3 O4'
_chemical_formula_weight         571.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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'
Fe Fe -1.1336 3.1974 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.6129(10)
_cell_length_b                   10.5408(2)
_cell_length_c                   15.8947(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.153(3)
_cell_angle_gamma                90
_cell_volume                     4994.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4040
_cell_measurement_theta_min      2.8230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.278
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19631
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         2.965
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0133807000
_diffrn_orient_matrix_UB_12      -0.0622000000
_diffrn_orient_matrix_UB_13      0.0898989000
_diffrn_orient_matrix_UB_21      0.0499112000
_diffrn_orient_matrix_UB_22      0.0125051000
_diffrn_orient_matrix_UB_23      -0.0019183000
_diffrn_orient_matrix_UB_31      0.0015658000
_diffrn_orient_matrix_UB_32      0.1316673000
_diffrn_orient_matrix_UB_33      0.0426288000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3928
_reflns_number_total             4466
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4466
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.116
_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)+(0.1162P)²+66.5044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H5 of C5, H17 of C17, H30 of C30, H8 of C8, H2 of C2,
  H33 of C33, H31 of C31, H32 of C32, H36 of C36, H35 of C35, H34 of C34, H38
  of C38, H37 of C37
 At 1.5 times of:
  H21 of C32
2. Restrained distances
 O21-H21
 0.82 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C31, C30, C29, C33, C32, Fe39, C37, C36, C35, C34, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Free rotating group:
 C36(C35,C34,C38,C37)
4.b Ternary CH refined with riding coordinates:
 C17(H17), C34(H34)
4.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C15(H15A,H15B), C18(H18A,H18B), C16(H16A,
 H16B), C19(H19A,H19B), C25(H25A,H25B), C26(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C30(H30), C5(H5), C33(H33), C31(H31), C32(H32), C36(H36),
 C35(H35), C38(H38), C37(H37)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe39 Fe 0.26304(4) 0.55445(9) 0.13145(9) 0.0477(4) Uani 1 1 d . U . . .
F24 F 0.40878(11) -0.3748(3) 0.1989(2) 0.0342(8) Uani 1 1 d . . . . .
O21 O 0.57695(13) -0.8209(3) 0.0883(3) 0.0303(9) Uani 1 1 d D . . . .
O23 O 0.51050(13) -0.7123(3) 0.1277(2) 0.0282(8) Uani 1 1 d . . . . .
O22 O 0.63386(13) -0.7044(4) 0.0669(3) 0.0345(9) Uani 1 1 d . . . . .
N1 N 0.56127(14) -0.3717(4) 0.0705(3) 0.0220(9) Uani 1 1 d . . . . .
N14 N 0.39190(15) 0.0955(4) 0.1480(3) 0.0267(10) Uani 1 1 d . . . . .
N11 N 0.43762(15) -0.1440(4) 0.1487(3) 0.0268(10) Uani 1 1 d . . . . .
C3 C 0.56841(18) -0.5961(5) 0.0867(3) 0.0232(11) Uani 1 1 d . . . . .
C9 C 0.52108(17) -0.3718(5) 0.0994(3) 0.0218(10) Uani 1 1 d . . . . .
C2 C 0.58330(17) -0.4801(5) 0.0656(3) 0.0222(11) Uani 1 1 d . . . . .
H2 H 0.6100 -0.4767 0.0469 0.027 Uiso 1 1 calc R . . . .
C13 C 0.43991(19) 0.0807(5) 0.1851(4) 0.0298(12) Uani 1 1 d . . . . .
H13A H 0.4446 0.0604 0.2460 0.036 Uiso 1 1 calc R . . . .
H13B H 0.4551 0.1601 0.1800 0.036 Uiso 1 1 calc R . . . .
O28 O 0.36617(15) 0.4035(4) 0.0829(3) 0.0421(11) Uani 1 1 d . . . . .
C20 C 0.59641(19) -0.7095(5) 0.0795(3) 0.0258(11) Uani 1 1 d . . . . .
C7 C 0.45907(18) -0.2558(5) 0.1360(3) 0.0254(11) Uani 1 1 d . . . . .
C4 C 0.52690(17) -0.6068(5) 0.1128(3) 0.0228(11) Uani 1 1 d . . . . .
C8 C 0.49822(17) -0.2586(5) 0.1044(3) 0.0241(11) Uani 1 1 d . . . . .
H8 H 0.5092 -0.1835 0.0863 0.029 Uiso 1 1 calc R . . . .
C10 C 0.50422(18) -0.4883(5) 0.1209(3) 0.0234(11) Uani 1 1 d . . . . .
C6 C 0.44426(18) -0.3747(5) 0.1606(4) 0.0275(12) Uani 1 1 d . . . . .
C30 C 0.2837(3) 0.5466(6) 0.0167(5) 0.0493(11) Uani 1 1 d . U . . .
H30 H 0.3069 0.5933 0.0030 0.059 Uiso 1 1 calc R . . . .
C12 C 0.45993(19) -0.0242(5) 0.1392(4) 0.0292(12) Uani 1 1 d . . . . .
H12A H 0.4559 -0.0037 0.0784 0.035 Uiso 1 1 calc R . . . .
H12B H 0.4918 -0.0316 0.1641 0.035 Uiso 1 1 calc R . . . .
C17 C 0.57807(19) -0.2534(5) 0.0426(3) 0.0258(11) Uani 1 1 d . . . . .
H17 H 0.5624 -0.2225 -0.0145 0.031 Uiso 1 1 calc R . . . .
C5 C 0.46464(18) -0.4865(5) 0.1519(3) 0.0258(11) Uani 1 1 d . . . . .
H5 H 0.4525 -0.5621 0.1665 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3699(2) -0.0254(5) 0.1572(4) 0.0307(12) Uani 1 1 d . . . . .
H15A H 0.3380 -0.0180 0.1325 0.037 Uiso 1 1 calc R . . . .
H15B H 0.3740 -0.0455 0.2180 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6266(2) -0.2267(5) 0.0673(4) 0.0332(13) Uani 1 1 d . . . . .
H18A H 0.6400 -0.1830 0.0256 0.040 Uiso 1 1 calc R . . . .
H18B H 0.6458 -0.2892 0.1023 0.040 Uiso 1 1 calc R . . . .
C27 C 0.3305(2) 0.3629(5) 0.0950(4) 0.0301(12) Uani 1 1 d . . . . .
C29 C 0.2876(2) 0.4259(6) 0.0588(5) 0.0454(10) Uani 1 1 d . U . . .
C16 C 0.38916(18) -0.1313(5) 0.1124(4) 0.0307(12) Uani 1 1 d . . . . .
H16A H 0.3743 -0.2105 0.1196 0.037 Uiso 1 1 calc R . . . .
H16B H 0.3839 -0.1134 0.0511 0.037 Uiso 1 1 calc R . . . .
C19 C 0.5952(2) -0.1531(5) 0.1085(4) 0.0329(13) Uani 1 1 d . . . . .
H19A H 0.5953 -0.1715 0.1684 0.040 Uiso 1 1 calc R . . . .
H19B H 0.5895 -0.0652 0.0916 0.040 Uiso 1 1 calc R . . . .
C33 C 0.2446(2) 0.3877(7) 0.0688(6) 0.0511(11) Uani 1 1 d . U . . .
H33 H 0.2378 0.3133 0.0946 0.061 Uiso 1 1 calc R . . . .
C31 C 0.2387(3) 0.5811(7) 0.0001(6) 0.0561(11) Uani 1 1 d . U . . .
H31 H 0.2265 0.6552 -0.0273 0.067 Uiso 1 1 calc R . . . .
C25 C 0.3742(2) 0.1954(6) 0.1957(4) 0.0368(14) Uani 1 1 d . . . . .
H25A H 0.3955 0.2650 0.2064 0.044 Uiso 1 1 calc R . . . .
H25B H 0.3719 0.1617 0.2513 0.044 Uiso 1 1 calc R . . . .
C26 C 0.3288(2) 0.2465(6) 0.1496(4) 0.0372(14) Uani 1 1 d . . . . .
H26A H 0.3127 0.1802 0.1129 0.045 Uiso 1 1 calc R . . . .
H26B H 0.3118 0.2668 0.1925 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2143(3) 0.4842(7) 0.0323(6) 0.0571(11) Uani 1 1 d . U . . .
H32 H 0.1836 0.4845 0.0295 0.068 Uiso 1 1 calc R . . . .
H21 H 0.5514(13) -0.815(10) 0.096(6) 0.086 Uiso 1 1 d DR . . . .
C36 C 0.2895(2) 0.5437(6) 0.2605(5) 0.0751(13) Uani 1 1 d . U . A 1
H36 H 0.3064 0.4771 0.2897 0.090 Uiso 1 1 calc R . . A 1
C35 C 0.2421(2) 0.5548(6) 0.2429(5) 0.0764(13) Uani 1 1 d G U . A 1
H35 H 0.2225 0.4968 0.2586 0.092 Uiso 1 1 calc R . . A 1
C34 C 0.22995(19) 0.6698(6) 0.1973(5) 0.0797(13) Uani 1 1 d G U . A 1
H34 H 0.1994 0.7020 0.1766 0.096 Uiso 1 1 calc R . . A 1
C38 C 0.2698(3) 0.7297(5) 0.1866(5) 0.0819(14) Uani 1 1 d G U . A 1
H38 H 0.2715 0.8067 0.1589 0.098 Uiso 1 1 calc R . . A 1
C37 C 0.30663(18) 0.6517(7) 0.2256(5) 0.0796(14) Uani 1 1 d G U . A 1
H37 H 0.3367 0.6685 0.2280 0.096 Uiso 1 1 calc R . . A 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
Fe39 C30 2.063(8) . ?
Fe39 C29 2.033(7) . ?
Fe39 C33 2.035(8) . ?
Fe39 C31 2.069(9) . ?
Fe39 C32 2.047(9) . ?
Fe39 C36 2.030(7) . ?
Fe39 C35 2.016(7) . ?
Fe39 C34 2.021(7) . ?
Fe39 C38 2.035(7) . ?
Fe39 C37 2.041(7) . ?
F24 C6 1.361(6) . ?
O21 C20 1.339(7) . ?
O21 H21 0.819(10) . ?
O23 C4 1.265(6) . ?
O22 C20 1.209(7) . ?
N1 C9 1.408(7) . ?
N1 C2 1.338(7) . ?
N1 C17 1.456(6) . ?
N14 C13 1.462(7) . ?
N14 C15 1.464(7) . ?
N14 C25 1.471(7) . ?
N11 C7 1.386(7) . ?
N11 C12 1.460(7) . ?
N11 C16 1.470(7) . ?
C3 C2 1.373(7) . ?
C3 C20 1.490(7) . ?
C3 C4 1.428(8) . ?
C9 C8 1.395(7) . ?
C9 C10 1.404(7) . ?
C2 H2 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.528(8) . ?
O28 C27 1.229(7) . ?
C7 C8 1.401(8) . ?
C7 C6 1.418(8) . ?
C4 C10 1.448(7) . ?
C8 H8 0.9300 . ?
C10 C5 1.409(8) . ?
C6 C5 1.355(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.430(9) . ?
C30 C31 1.390(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C17 H17 0.9800 . ?
C17 C18 1.476(8) . ?
C17 C19 1.497(7) . ?
C5 H5 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.513(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.497(9) . ?
C27 C29 1.466(9) . ?
C27 C26 1.510(8) . ?
C29 C33 1.420(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C32 1.410(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.427(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.514(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C32 H32 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.4182 . ?
C36 C37 1.4180 . ?
C35 H35 0.9300 . ?
C35 C34 1.4180 . ?
C34 H34 0.9800 . ?
C34 C38 1.4187 . ?
C38 H38 0.9300 . ?
C38 C37 1.4187 . ?
C37 H37 0.9300 . ?

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
C30 Fe39 C31 39.3(3) . . ?
C29 Fe39 C30 40.8(3) . . ?
C29 Fe39 C33 40.8(3) . . ?
C29 Fe39 C31 67.2(3) . . ?
C29 Fe39 C32 67.7(3) . . ?
C29 Fe39 C38 146.6(3) . . ?
C29 Fe39 C37 119.1(3) . . ?
C33 Fe39 C30 68.9(3) . . ?
C33 Fe39 C31 68.2(3) . . ?
C33 Fe39 C32 40.4(3) . . ?
C33 Fe39 C37 148.7(3) . . ?
C32 Fe39 C30 67.7(3) . . ?
C32 Fe39 C31 40.6(3) . . ?
C36 Fe39 C30 139.4(3) . . ?
C36 Fe39 C29 115.0(3) . . ?
C36 Fe39 C33 116.6(3) . . ?
C36 Fe39 C31 174.9(3) . . ?
C36 Fe39 C32 144.2(3) . . ?
C36 Fe39 C38 68.75(16) . . ?
C36 Fe39 C37 40.78(13) . . ?
C35 Fe39 C30 177.7(3) . . ?
C35 Fe39 C29 137.2(3) . . ?
C35 Fe39 C33 108.9(3) . . ?
C35 Fe39 C31 140.6(3) . . ?
C35 Fe39 C32 110.9(3) . . ?
C35 Fe39 C36 41.04(13) . . ?
C35 Fe39 C34 41.13(13) . . ?
C35 Fe39 C38 68.99(16) . . ?
C35 Fe39 C37 68.88(17) . . ?
C34 Fe39 C30 140.6(3) . . ?
C34 Fe39 C29 171.7(3) . . ?
C34 Fe39 C33 131.1(3) . . ?
C34 Fe39 C31 109.5(3) . . ?
C34 Fe39 C32 104.7(3) . . ?
C34 Fe39 C36 69.03(16) . . ?
C34 Fe39 C38 40.94(12) . . ?
C34 Fe39 C37 68.82(16) . . ?
C38 Fe39 C30 113.3(3) . . ?
C38 Fe39 C33 169.9(3) . . ?
C38 Fe39 C31 106.8(3) . . ?
C38 Fe39 C32 130.2(3) . . ?
C38 Fe39 C37 40.74(12) . . ?
C37 Fe39 C30 112.8(3) . . ?
C37 Fe39 C31 134.2(3) . . ?
C37 Fe39 C32 170.8(3) . . ?
C20 O21 H21 114(8) . . ?
C9 N1 C17 119.7(4) . . ?
C2 N1 C9 120.5(4) . . ?
C2 N1 C17 119.7(4) . . ?
C13 N14 C15 108.0(4) . . ?
C13 N14 C25 108.8(4) . . ?
C15 N14 C25 109.9(5) . . ?
C7 N11 C12 118.1(4) . . ?
C7 N11 C16 119.3(4) . . ?
C12 N11 C16 109.5(4) . . ?
C2 C3 C20 117.8(5) . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 C20 121.7(5) . . ?
C8 C9 N1 120.3(5) . . ?
C8 C9 C10 121.2(5) . . ?
C10 C9 N1 118.5(5) . . ?
N1 C2 C3 123.1(5) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
N14 C13 H13A 109.4 . . ?
N14 C13 H13B 109.4 . . ?
N14 C13 C12 111.1(4) . . ?
H13A C13 H13B 108.0 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
O21 C20 C3 114.7(5) . . ?
O22 C20 O21 121.2(5) . . ?
O22 C20 C3 124.1(5) . . ?
N11 C7 C8 122.9(5) . . ?
N11 C7 C6 121.3(5) . . ?
C8 C7 C6 115.7(5) . . ?
O23 C4 C3 122.7(5) . . ?
O23 C4 C10 121.5(5) . . ?
C3 C4 C10 115.7(5) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C9 C10 C4 121.5(5) . . ?
C9 C10 C5 117.8(5) . . ?
C5 C10 C4 120.7(5) . . ?
F24 C6 C7 117.5(5) . . ?
C5 C6 F24 118.5(5) . . ?
C5 C6 C7 123.9(5) . . ?
Fe39 C30 H30 126.2 . . ?
C29 C30 Fe39 68.4(4) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 Fe39 70.6(5) . . ?
C31 C30 H30 126.4 . . ?
C31 C30 C29 107.2(6) . . ?
N11 C12 C13 109.2(5) . . ?
N11 C12 H12A 109.8 . . ?
N11 C12 H12B 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N1 C17 H17 115.7 . . ?
N1 C17 C18 119.1(5) . . ?
N1 C17 C19 118.9(5) . . ?
C18 C17 H17 115.7 . . ?
C18 C17 C19 60.5(4) . . ?
C19 C17 H17 115.7 . . ?
C10 C5 H5 120.0 . . ?
C6 C5 C10 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
N14 C15 H15A 109.4 . . ?
N14 C15 H15B 109.4 . . ?
N14 C15 C16 111.0(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C17 C18 H18A 117.7 . . ?
C17 C18 H18B 117.7 . . ?
C17 C18 C19 60.5(4) . . ?
H18A C18 H18B 114.8 . . ?
C19 C18 H18A 117.7 . . ?
C19 C18 H18B 117.7 . . ?
O28 C27 C29 121.9(6) . . ?
O28 C27 C26 121.3(6) . . ?
C29 C27 C26 116.7(5) . . ?
C30 C29 Fe39 70.7(4) . . ?
C30 C29 C27 124.0(6) . . ?
C27 C29 Fe39 119.5(5) . . ?
C33 C29 Fe39 69.7(4) . . ?
C33 C29 C30 108.9(6) . . ?
C33 C29 C27 126.6(6) . . ?
N11 C16 C15 110.4(5) . . ?
N11 C16 H16A 109.6 . . ?
N11 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C19 C18 59.0(4) . . ?
C17 C19 H19A 117.9 . . ?
C17 C19 H19B 117.9 . . ?
C18 C19 H19A 117.9 . . ?
C18 C19 H19B 117.9 . . ?
H19A C19 H19B 115.0 . . ?
Fe39 C33 H33 125.3 . . ?
C29 C33 Fe39 69.5(4) . . ?
C29 C33 H33 126.6 . . ?
C32 C33 Fe39 70.2(5) . . ?
C32 C33 C29 106.8(6) . . ?
C32 C33 H33 126.6 . . ?
Fe39 C31 H31 127.0 . . ?
C30 C31 Fe39 70.1(5) . . ?
C30 C31 H31 125.6 . . ?
C30 C31 C32 108.7(7) . . ?
C32 C31 Fe39 68.9(5) . . ?
C32 C31 H31 125.6 . . ?
N14 C25 H25A 108.7 . . ?
N14 C25 H25B 108.7 . . ?
N14 C25 C26 114.2(5) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C27 C26 C25 114.9(5) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
Fe39 C32 H32 125.8 . . ?
C33 C32 Fe39 69.4(5) . . ?
C33 C32 C31 108.3(7) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 Fe39 70.6(5) . . ?
C31 C32 H32 125.8 . . ?
Fe39 C36 H36 126.6 . . ?
C35 C36 Fe39 69.0(3) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 Fe39 70.0(3) . . ?
C37 C36 H36 126.0 . . ?
C37 C36 C35 108.0 . . ?
Fe39 C35 H35 126.0 . . ?
C36 C35 Fe39 70.0(3) . . ?
C36 C35 H35 126.0 . . ?
C34 C35 Fe39 69.6(3) . . ?
C34 C35 C36 108.0 . . ?
C34 C35 H35 126.0 . . ?
Fe39 C34 H34 126.0 . . ?
C35 C34 Fe39 69.3(3) . . ?
C35 C34 H34 126.0 . . ?
C35 C34 C38 108.0 . . ?
C38 C34 Fe39 70.1(3) . . ?
C38 C34 H34 126.0 . . ?
Fe39 C38 H38 126.8 . . ?
C34 C38 Fe39 69.0(3) . . ?
C34 C38 H38 126.0 . . ?
C37 C38 Fe39 69.8(3) . . ?
C37 C38 C34 108.0 . . ?
C37 C38 H38 126.0 . . ?
Fe39 C37 H37 126.9 . . ?
C36 C37 Fe39 69.2(3) . . ?
C36 C37 C38 108.0 . . ?
C36 C37 H37 126.0 . . ?
C38 C37 Fe39 69.4(3) . . ?
C38 C37 H37 126.0 . . ?

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
Fe39 C30 C29 C27 -113.1(7) . . . . ?
Fe39 C30 C29 C33 59.4(6) . . . . ?
Fe39 C30 C31 C32 -58.2(6) . . . . ?
Fe39 C29 C33 C32 60.6(6) . . . . ?
Fe39 C33 C32 C31 60.0(6) . . . . ?
Fe39 C31 C32 C33 -59.3(6) . . . . ?
Fe39 C36 C35 C34 -59.4(3) . . . . ?
Fe39 C36 C37 C38 58.8(3) . . . . ?
Fe39 C35 C34 C38 -59.6(3) . . . . ?
Fe39 C34 C38 C37 -59.1(3) . . . . ?
Fe39 C38 C37 C36 -58.6(3) . . . . ?
F24 C6 C5 C10 -173.4(5) . . . . ?
O23 C4 C10 C9 -176.2(5) . . . . ?
O23 C4 C10 C5 4.8(7) . . . . ?
N1 C9 C8 C7 -177.6(5) . . . . ?
N1 C9 C10 C4 -0.8(7) . . . . ?
N1 C9 C10 C5 178.3(4) . . . . ?
N1 C17 C18 C19 -108.7(5) . . . . ?
N1 C17 C19 C18 109.1(6) . . . . ?
N14 C13 C12 N11 -60.4(6) . . . . ?
N14 C15 C16 N11 58.9(6) . . . . ?
N14 C25 C26 C27 -93.3(6) . . . . ?
N11 C7 C8 C9 174.3(5) . . . . ?
N11 C7 C6 F24 -1.4(8) . . . . ?
N11 C7 C6 C5 -178.1(5) . . . . ?
C3 C4 C10 C9 3.5(7) . . . . ?
C3 C4 C10 C5 -175.5(5) . . . . ?
C9 N1 C2 C3 0.8(7) . . . . ?
C9 N1 C17 C18 139.2(5) . . . . ?
C9 N1 C17 C19 68.9(6) . . . . ?
C9 C10 C5 C6 -0.3(7) . . . . ?
C2 N1 C9 C8 -179.9(5) . . . . ?
C2 N1 C9 C10 -1.5(7) . . . . ?
C2 N1 C17 C18 -43.1(7) . . . . ?
C2 N1 C17 C19 -113.5(6) . . . . ?
C2 C3 C20 O21 -170.4(5) . . . . ?
C2 C3 C20 O22 9.7(8) . . . . ?
C2 C3 C4 O23 175.5(5) . . . . ?
C2 C3 C4 C10 -4.2(7) . . . . ?
C13 N14 C15 C16 -58.6(6) . . . . ?
C13 N14 C25 C26 163.5(5) . . . . ?
O28 C27 C29 Fe39 -94.1(7) . . . . ?
O28 C27 C29 C30 -8.5(11) . . . . ?
O28 C27 C29 C33 -179.7(7) . . . . ?
O28 C27 C26 C25 6.9(8) . . . . ?
C20 C3 C2 N1 -179.2(4) . . . . ?
C20 C3 C4 O23 -3.1(8) . . . . ?
C20 C3 C4 C10 177.2(4) . . . . ?
C7 N11 C12 C13 -160.5(5) . . . . ?
C7 N11 C16 C15 161.1(5) . . . . ?
C7 C6 C5 C10 3.3(8) . . . . ?
C4 C3 C2 N1 2.2(8) . . . . ?
C4 C3 C20 O21 8.2(7) . . . . ?
C4 C3 C20 O22 -171.7(5) . . . . ?
C4 C10 C5 C6 178.8(5) . . . . ?
C8 C9 C10 C4 177.6(5) . . . . ?
C8 C9 C10 C5 -3.3(7) . . . . ?
C8 C7 C6 F24 174.1(4) . . . . ?
C8 C7 C6 C5 -2.6(8) . . . . ?
C10 C9 C8 C7 4.0(8) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C30 C29 C33 Fe39 -60.1(5) . . . . ?
C30 C29 C33 C32 0.6(9) . . . . ?
C30 C31 C32 Fe39 58.9(6) . . . . ?
C30 C31 C32 C33 -0.3(10) . . . . ?
C12 N11 C7 C8 -7.9(8) . . . . ?
C12 N11 C7 C6 167.2(5) . . . . ?
C12 N11 C16 C15 -58.3(6) . . . . ?
C17 N1 C9 C8 -2.3(7) . . . . ?
C17 N1 C9 C10 176.1(4) . . . . ?
C17 N1 C2 C3 -176.8(5) . . . . ?
C15 N14 C13 C12 59.5(6) . . . . ?
C15 N14 C25 C26 -78.4(6) . . . . ?
C27 C29 C33 Fe39 112.3(7) . . . . ?
C27 C29 C33 C32 172.9(7) . . . . ?
C29 C30 C31 Fe39 58.9(6) . . . . ?
C29 C30 C31 C32 0.7(10) . . . . ?
C29 C27 C26 C25 -171.9(6) . . . . ?
C29 C33 C32 Fe39 -60.2(6) . . . . ?
C29 C33 C32 C31 -0.1(10) . . . . ?
C16 N11 C7 C8 129.4(6) . . . . ?
C16 N11 C7 C6 -55.5(7) . . . . ?
C16 N11 C12 C13 58.4(6) . . . . ?
C31 C30 C29 Fe39 -60.2(6) . . . . ?
C31 C30 C29 C27 -173.4(7) . . . . ?
C31 C30 C29 C33 -0.8(9) . . . . ?
C25 N14 C13 C12 178.7(5) . . . . ?
C25 N14 C15 C16 -177.2(5) . . . . ?
C26 C27 C29 Fe39 84.7(6) . . . . ?
C26 C27 C29 C30 170.3(7) . . . . ?
C26 C27 C29 C33 -0.9(10) . . . . ?
C36 C35 C34 Fe39 59.7(3) . . . . ?
C36 C35 C34 C38 0.0 . . . . ?
C35 C36 C37 Fe39 -58.7(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C34 C38 Fe39 59.1(3) . . . . ?
C35 C34 C38 C37 0.0 . . . . ?
C34 C38 C37 Fe39 58.6(3) . . . . ?
C34 C38 C37 C36 0.0 . . . . ?
C37 C36 C35 Fe39 59.4(3) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.836
####################################################################### 
# 
# 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_2018_11_26_dt_lzs-447_n
_database_code_depnum_ccdc_archive 'CCDC 1952898'
loop_
_audit_author_name
_audit_author_address
'Damian Trzybinski'
;Biological and Chemical Research Centre University of Warsaw
Poland
;
_audit_update_record             
;
2019-09-11 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 F Mn N3 O7'
_chemical_formula_sum            'C28 H25 F Mn N3 O7'
_chemical_formula_weight         589.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2786(5)
_cell_length_b                   7.2123(3)
_cell_length_c                   34.7213(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.113(3)
_cell_angle_gamma                90
_cell_volume                     2820.24(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6650
_cell_measurement_theta_min      3.8780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.294
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44790
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.002
_diffrn_reflns_theta_min         2.549
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2195
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0242996000
_diffrn_orient_matrix_UB_12      0.1123866000
_diffrn_orient_matrix_UB_13      0.0373311000
_diffrn_orient_matrix_UB_21      0.0933399000
_diffrn_orient_matrix_UB_22      -0.1442009000
_diffrn_orient_matrix_UB_23      0.0141008000
_diffrn_orient_matrix_UB_31      0.0969618000
_diffrn_orient_matrix_UB_32      0.1105333000
_diffrn_orient_matrix_UB_33      -0.0195464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4445
_reflns_number_total             5669
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5669
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0755
_refine_ls_restrained_S_all      1.069
_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)+(0.0956P)²+4.1895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2139
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O21-H21
 0.82 with sigma of 0.01
 N1-C17B \\sim N1-C17A
 with sigma of 0.02
 C19A-C17A \\sim C19B-C17B
 with sigma of 0.02
 C18-C17A \\sim C18-C17B
 with sigma of 0.02
 C19A-C18 \\sim C19B-C18
 with sigma of 0.02
3. Others
 Sof(C17B)=Sof(H17B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C17A(H17A), C17B(H17B)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,
 H18B), C18(H18C,H18D), C19A(H19A,H19B), C19B(H19C,H19D), C25(H25A,H25B),
 C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C8(H8), C30(H30), C31(H31), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C2 C -0.3065(4) 0.0159(7) 0.48457(13) 0.0624(13) Uani 1 1 d . . . . .
H2 H -0.3732 0.0758 0.4737 0.075 Uiso 1 1 calc R . . . .
C3 C -0.2719(4) -0.1433(6) 0.46790(11) 0.0471(9) Uani 1 1 d . . . . .
C4 C -0.1692(4) -0.2390(5) 0.48374(11) 0.0462(9) Uani 1 1 d . . . . .
C5 C -0.0074(4) -0.2390(5) 0.53496(12) 0.0493(10) Uani 1 1 d . . . . .
H5 H 0.0212 -0.3496 0.5253 0.059 Uiso 1 1 calc R . . . .
C6 C 0.0493(4) -0.1576(6) 0.56593(12) 0.0527(10) Uani 1 1 d . . . . .
C7 C 0.0090(4) 0.0055(6) 0.58324(11) 0.0493(10) Uani 1 1 d . . . . .
C8 C -0.0929(4) 0.0845(6) 0.56606(12) 0.0579(12) Uani 1 1 d . . . . .
H8 H -0.1240 0.1908 0.5768 0.069 Uiso 1 1 calc R . . . .
C9 C -0.1499(4) 0.0084(6) 0.53303(11) 0.0493(10) Uani 1 1 d . . . . .
C10 C -0.1095(3) -0.1560(5) 0.51739(10) 0.0432(8) Uani 1 1 d . . . . .
C12 C 0.0369(5) 0.2719(7) 0.62620(14) 0.0693(15) Uani 1 1 d . . . . .
H12A H -0.0350 0.2623 0.6402 0.083 Uiso 1 1 calc R . . . .
H12B H 0.0201 0.3494 0.6037 0.083 Uiso 1 1 calc R . . . .
C13 C 0.1348(5) 0.3599(7) 0.65195(13) 0.0720(15) Uani 1 1 d . . . . .
H13A H 0.2040 0.3796 0.6371 0.086 Uiso 1 1 calc R . . . .
H13B H 0.1081 0.4800 0.6606 0.086 Uiso 1 1 calc R . . . .
C15 C 0.2034(5) 0.0642(7) 0.67172(13) 0.0664(13) Uani 1 1 d . . . . .
H15A H 0.2268 -0.0138 0.6936 0.080 Uiso 1 1 calc R . . . .
H15B H 0.2715 0.0781 0.6560 0.080 Uiso 1 1 calc R . . . .
C16 C 0.1032(5) -0.0285(7) 0.64809(13) 0.0684(14) Uani 1 1 d . . . . .
H16A H 0.1277 -0.1505 0.6399 0.082 Uiso 1 1 calc R . . . .
H16B H 0.0345 -0.0427 0.6635 0.082 Uiso 1 1 calc R . . . .
C17A C -0.3172(8) 0.2290(11) 0.5389(2) 0.059(3) Uani 0.618(13) 1 d D . P A 1
H17A H -0.3532 0.1823 0.5621 0.071 Uiso 0.618(13) 1 calc R . P A 1
C17B C -0.2658(9) 0.2972(14) 0.5241(3) 0.042(3) Uani 0.382(13) 1 d D . P A 2
H17B H -0.1965 0.3769 0.5213 0.050 Uiso 0.382(13) 1 calc R . P A 2
C18 C -0.3773(6) 0.3796(8) 0.51838(16) 0.090(2) Uani 1 1 d D . . . .
H18A H -0.4483 0.4301 0.5290 0.108 Uiso 0.618(13) 1 calc R . P A 1
H18B H -0.3771 0.3798 0.4904 0.108 Uiso 0.618(13) 1 calc R . P A 1
H18C H -0.4402 0.3064 0.5057 0.108 Uiso 0.382(13) 1 calc R . P A 2
H18D H -0.3801 0.5109 0.5124 0.108 Uiso 0.382(13) 1 calc R . P A 2
C19A C -0.2542(9) 0.4093(11) 0.5421(3) 0.076(4) Uani 0.618(13) 1 d D . P A 1
H19A H -0.1833 0.4254 0.5278 0.091 Uiso 0.618(13) 1 calc R . P A 1
H19B H -0.2545 0.4757 0.5664 0.091 Uiso 0.618(13) 1 calc R . P A 1
C19B C -0.3323(11) 0.3212(18) 0.5601(3) 0.054(4) Uani 0.382(13) 1 d D . P A 2
H19C H -0.3066 0.4177 0.5782 0.065 Uiso 0.382(13) 1 calc R . P A 2
H19D H -0.3670 0.2123 0.5715 0.065 Uiso 0.382(13) 1 calc R . P A 2
C20 C -0.3428(4) -0.2180(7) 0.43423(12) 0.0565(11) Uani 1 1 d . . . . .
C25 C 0.2660(5) 0.3360(9) 0.70786(13) 0.0723(14) Uani 1 1 d . . . . .
H25A H 0.2422 0.4611 0.7142 0.087 Uiso 1 1 calc R . . . .
H25B H 0.3340 0.3446 0.6920 0.087 Uiso 1 1 calc R . . . .
C26 C 0.3028(5) 0.2337(8) 0.74508(13) 0.0693(14) Uani 1 1 d . . . . .
H26A H 0.2327 0.2108 0.7594 0.083 Uiso 1 1 calc R . . . .
H26B H 0.3362 0.1144 0.7386 0.083 Uiso 1 1 calc R . . . .
C27 C 0.3918(5) 0.3387(10) 0.77026(13) 0.0775(17) Uani 1 1 d . . . . .
C29 C 0.4410(4) 0.2414(9) 0.80575(13) 0.0696(15) Uani 1 1 d . . . . .
C30 C 0.4167(4) 0.0642(8) 0.81998(12) 0.0632(12) Uani 1 1 d . . . . .
H30 H 0.3628 -0.0202 0.8088 0.076 Uiso 1 1 calc R . . . .
C31 C 0.4887(4) 0.0357(9) 0.85447(13) 0.0704(14) Uani 1 1 d . . . . .
H31 H 0.4892 -0.0693 0.8700 0.084 Uiso 1 1 calc R . . . .
C32 C 0.5581(5) 0.1931(10) 0.86060(15) 0.0855(19) Uani 1 1 d . . . . .
H32 H 0.6144 0.2100 0.8809 0.103 Uiso 1 1 calc R . . . .
C33 C 0.5296(5) 0.3235(12) 0.83120(15) 0.098(2) Uani 1 1 d . . . . .
H33 H 0.5625 0.4410 0.8289 0.118 Uiso 1 1 calc R . . . .
C34 C 0.3301(7) 0.5051(8) 0.85717(14) 0.088(2) Uani 1 1 d . . . . .
C36 C 0.2257(5) 0.1888(6) 0.86285(12) 0.0561(11) Uani 1 1 d . . . . .
C38 C 0.3940(5) 0.2875(6) 0.91307(12) 0.0629(13) Uani 1 1 d . . . . .
F24 F 0.1524(2) -0.2358(3) 0.58057(8) 0.0652(8) Uani 1 1 d . . . . .
Mn40 Mn 0.37555(7) 0.27043(10) 0.86147(2) 0.0559(3) Uani 1 1 d . . . . .
N1 N -0.2508(4) 0.0935(5) 0.51579(11) 0.0641(12) Uani 1 1 d D . . . .
N11 N 0.0729(3) 0.0892(5) 0.61406(10) 0.0569(10) Uani 1 1 d . . . . .
N14 N 0.1680(4) 0.2452(6) 0.68549(11) 0.0610(10) Uani 1 1 d . . . . .
O21 O -0.3139(3) -0.3865(5) 0.42337(10) 0.0663(9) Uani 1 1 d D . . . .
H21 H -0.254(4) -0.411(12) 0.437(2) 0.14(3) Uiso 1 1 d D . . . .
O22 O -0.4255(3) -0.1362(5) 0.41821(9) 0.0712(10) Uani 1 1 d . . . . .
O23 O -0.1332(3) -0.3887(4) 0.46982(9) 0.0628(9) Uani 1 1 d . . . . .
O28 O 0.4254(4) 0.4904(8) 0.76192(10) 0.1016(16) Uani 1 1 d . . . . .
O35 O 0.3018(7) 0.6581(7) 0.85403(14) 0.130(2) Uani 1 1 d . . . . .
O37 O 0.1293(3) 0.1343(6) 0.86436(11) 0.0745(10) Uani 1 1 d . . . . .
O39 O 0.4097(4) 0.2973(5) 0.94591(9) 0.0744(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 H2 0.9300 . ?
C2 C3 1.353(6) . ?
C2 N1 1.345(5) . ?
C3 C4 1.432(5) . ?
C3 C20 1.482(5) . ?
C4 C10 1.447(5) . ?
C4 O23 1.259(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.354(5) . ?
C5 C10 1.407(5) . ?
C6 C7 1.408(6) . ?
C6 F24 1.365(4) . ?
C7 C8 1.388(5) . ?
C7 N11 1.395(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.396(5) . ?
C9 C10 1.392(5) . ?
C9 N1 1.398(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.521(6) . ?
C12 N11 1.448(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 N14 1.460(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.516(6) . ?
C15 N14 1.454(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N11 1.480(5) . ?
C17A H17A 0.9800 . ?
C17A C18 1.448(8) . ?
C17A C19A 1.483(12) . ?
C17A N1 1.492(8) . ?
C17B H17B 0.9800 . ?
C17B C18 1.395(10) . ?
C17B C19B 1.502(13) . ?
C17B N1 1.509(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C19A 1.590(8) . ?
C18 C19B 1.567(10) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20 O21 1.319(5) . ?
C20 O22 1.212(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.526(6) . ?
C25 N14 1.470(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.501(6) . ?
C27 C29 1.498(7) . ?
C27 O28 1.198(8) . ?
C29 C30 1.403(8) . ?
C29 C33 1.427(6) . ?
C29 Mn40 2.118(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.425(6) . ?
C30 Mn40 2.139(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(9) . ?
C31 Mn40 2.142(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.412(9) . ?
C32 Mn40 2.135(6) . ?
C33 H33 0.9300 . ?
C33 Mn40 2.114(6) . ?
C34 Mn40 1.773(7) . ?
C34 O35 1.152(8) . ?
C36 Mn40 1.793(5) . ?
C36 O37 1.160(6) . ?
C38 Mn40 1.797(4) . ?
C38 O39 1.147(5) . ?
O21 H21 0.819(10) . ?

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 C2 H2 117.8 . . ?
N1 C2 H2 117.8 . . ?
N1 C2 C3 124.4(4) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 C20 119.4(3) . . ?
C4 C3 C20 121.2(4) . . ?
C3 C4 C10 116.2(3) . . ?
O23 C4 C3 122.5(3) . . ?
O23 C4 C10 121.3(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C10 120.0(3) . . ?
C10 C5 H5 120.0 . . ?
C5 C6 C7 123.5(3) . . ?
C5 C6 F24 118.2(3) . . ?
F24 C6 C7 118.3(3) . . ?
C8 C7 C6 116.0(3) . . ?
C8 C7 N11 122.2(3) . . ?
N11 C7 C6 121.6(3) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 N1 120.5(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 N1 118.9(3) . . ?
C5 C10 C4 120.6(3) . . ?
C9 C10 C4 121.3(3) . . ?
C9 C10 C5 118.1(3) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N11 C12 H12A 109.6 . . ?
N11 C12 H12B 109.6 . . ?
N11 C12 C13 110.2(4) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N14 C13 C12 112.3(5) . . ?
N14 C13 H13A 109.2 . . ?
N14 C13 H13B 109.2 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
N14 C15 H15A 109.4 . . ?
N14 C15 H15B 109.4 . . ?
N14 C15 C16 111.3(4) . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N11 C16 C15 108.2(4) . . ?
N11 C16 H16A 110.1 . . ?
N11 C16 H16B 110.1 . . ?
C18 C17A H17A 117.3 . . ?
C18 C17A C19A 65.7(5) . . ?
C18 C17A N1 117.4(6) . . ?
C19A C17A H17A 117.3 . . ?
C19A C17A N1 111.2(8) . . ?
N1 C17A H17A 117.3 . . ?
C18 C17B H17B 117.0 . . ?
C18 C17B C19B 65.4(6) . . ?
C18 C17B N1 119.8(8) . . ?
C19B C17B H17B 117.0 . . ?
C19B C17B N1 109.8(9) . . ?
N1 C17B H17B 117.0 . . ?
C17A C18 H18A 117.9 . . ?
C17A C18 H18B 117.9 . . ?
C17A C18 C19A 58.2(4) . . ?
C17B C18 H18C 117.7 . . ?
C17B C18 H18D 117.7 . . ?
C17B C18 C19B 60.6(5) . . ?
H18A C18 H18B 115.1 . . ?
H18C C18 H18D 114.8 . . ?
C19A C18 H18A 117.9 . . ?
C19A C18 H18B 117.9 . . ?
C19B C18 H18C 117.7 . . ?
C19B C18 H18D 117.7 . . ?
C17A C19A C18 56.1(4) . . ?
C17A C19A H19A 118.2 . . ?
C17A C19A H19B 118.2 . . ?
C18 C19A H19A 118.2 . . ?
C18 C19A H19B 118.2 . . ?
H19A C19A H19B 115.4 . . ?
C17B C19B C18 54.0(5) . . ?
C17B C19B H19C 118.3 . . ?
C17B C19B H19D 118.3 . . ?
C18 C19B H19C 118.3 . . ?
C18 C19B H19D 118.3 . . ?
H19C C19B H19D 115.6 . . ?
O21 C20 C3 115.4(4) . . ?
O22 C20 C3 123.6(4) . . ?
O22 C20 O21 120.8(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N14 C25 H25A 108.9 . . ?
N14 C25 H25B 108.9 . . ?
N14 C25 C26 113.2(5) . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.1(5) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C29 C27 C26 116.7(5) . . ?
O28 C27 C26 122.0(5) . . ?
O28 C27 C29 121.3(4) . . ?
C27 C29 Mn40 125.0(4) . . ?
C30 C29 C27 130.2(4) . . ?
C30 C29 C33 107.7(5) . . ?
C30 C29 Mn40 71.6(3) . . ?
C33 C29 C27 122.1(5) . . ?
C33 C29 Mn40 70.1(3) . . ?
C29 C30 H30 125.8 . . ?
C29 C30 C31 108.3(5) . . ?
C29 C30 Mn40 70.0(3) . . ?
C31 C30 H30 125.8 . . ?
C31 C30 Mn40 70.7(3) . . ?
Mn40 C30 H30 125.1 . . ?
C30 C31 H31 126.2 . . ?
C30 C31 Mn40 70.4(3) . . ?
C32 C31 C30 107.5(5) . . ?
C32 C31 H31 126.2 . . ?
C32 C31 Mn40 70.8(4) . . ?
Mn40 C31 H31 124.2 . . ?
C31 C32 H32 125.4 . . ?
C31 C32 C33 109.2(4) . . ?
C31 C32 Mn40 71.3(3) . . ?
C33 C32 H32 125.4 . . ?
C33 C32 Mn40 69.8(4) . . ?
Mn40 C32 H32 125.1 . . ?
C29 C33 H33 126.4 . . ?
C29 C33 Mn40 70.5(3) . . ?
C32 C33 C29 107.2(6) . . ?
C32 C33 H33 126.4 . . ?
C32 C33 Mn40 71.4(3) . . ?
Mn40 C33 H33 123.4 . . ?
O35 C34 Mn40 179.0(8) . . ?
O37 C36 Mn40 178.7(4) . . ?
O39 C38 Mn40 177.7(6) . . ?
C29 Mn40 C30 38.5(2) . . ?
C29 Mn40 C31 65.1(2) . . ?
C29 Mn40 C32 64.99(19) . . ?
C30 Mn40 C31 38.89(16) . . ?
C32 Mn40 C30 64.2(2) . . ?
C32 Mn40 C31 37.9(2) . . ?
C33 Mn40 C29 39.40(18) . . ?
C33 Mn40 C30 65.0(3) . . ?
C33 Mn40 C31 64.9(3) . . ?
C33 Mn40 C32 38.8(2) . . ?
C34 Mn40 C29 97.5(3) . . ?
C34 Mn40 C30 132.8(2) . . ?
C34 Mn40 C31 156.4(3) . . ?
C34 Mn40 C32 121.5(3) . . ?
C34 Mn40 C33 91.5(3) . . ?
C34 Mn40 C36 92.7(3) . . ?
C34 Mn40 C38 92.1(2) . . ?
C36 Mn40 C29 111.58(18) . . ?
C36 Mn40 C30 91.7(2) . . ?
C36 Mn40 C31 108.2(2) . . ?
C36 Mn40 C32 145.7(2) . . ?
C36 Mn40 C33 151.0(2) . . ?
C36 Mn40 C38 93.1(2) . . ?
C38 Mn40 C29 152.9(2) . . ?
C38 Mn40 C30 134.6(2) . . ?
C38 Mn40 C31 97.5(2) . . ?
C38 Mn40 C32 88.4(2) . . ?
C38 Mn40 C33 115.4(2) . . ?
C2 N1 C9 119.7(3) . . ?
C2 N1 C17A 118.8(4) . . ?
C2 N1 C17B 120.5(4) . . ?
C9 N1 C17A 118.5(4) . . ?
C9 N1 C17B 116.2(4) . . ?
C7 N11 C12 118.4(3) . . ?
C7 N11 C16 116.8(4) . . ?
C12 N11 C16 110.2(4) . . ?
C13 N14 C25 108.8(4) . . ?
C15 N14 C13 108.0(4) . . ?
C15 N14 C25 111.2(4) . . ?
C20 O21 H21 104(6) . . ?

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
C2 C3 C4 C10 0.4(7) . . . . ?
C2 C3 C4 O23 179.3(5) . . . . ?
C2 C3 C20 O21 -170.2(5) . . . . ?
C2 C3 C20 O22 6.8(8) . . . . ?
C3 C2 N1 C9 0.1(9) . . . . ?
C3 C2 N1 C17A -159.9(7) . . . . ?
C3 C2 N1 C17B 158.2(7) . . . . ?
C3 C4 C10 C5 -179.6(4) . . . . ?
C3 C4 C10 C9 -0.4(7) . . . . ?
C4 C3 C20 O21 8.1(7) . . . . ?
C4 C3 C20 O22 -174.9(5) . . . . ?
C5 C6 C7 C8 -1.6(8) . . . . ?
C5 C6 C7 N11 -177.1(5) . . . . ?
C6 C5 C10 C4 178.5(4) . . . . ?
C6 C5 C10 C9 -0.7(7) . . . . ?
C6 C7 C8 C9 -1.5(8) . . . . ?
C6 C7 N11 C12 169.9(5) . . . . ?
C6 C7 N11 C16 -54.5(7) . . . . ?
C7 C8 C9 C10 3.5(8) . . . . ?
C7 C8 C9 N1 -178.5(5) . . . . ?
C8 C7 N11 C12 -5.4(8) . . . . ?
C8 C7 N11 C16 130.3(5) . . . . ?
C8 C9 C10 C4 178.5(5) . . . . ?
C8 C9 C10 C5 -2.3(7) . . . . ?
C8 C9 N1 C2 -178.3(5) . . . . ?
C8 C9 N1 C17A -18.2(8) . . . . ?
C8 C9 N1 C17B 22.8(8) . . . . ?
C10 C5 C6 C7 2.7(8) . . . . ?
C10 C5 C6 F24 -175.7(4) . . . . ?
C10 C9 N1 C2 -0.2(8) . . . . ?
C10 C9 N1 C17A 159.9(6) . . . . ?
C10 C9 N1 C17B -159.1(6) . . . . ?
C12 C13 N14 C15 56.8(6) . . . . ?
C12 C13 N14 C25 177.6(5) . . . . ?
C13 C12 N11 C7 -164.6(5) . . . . ?
C13 C12 N11 C16 57.1(6) . . . . ?
C15 C16 N11 C7 161.6(4) . . . . ?
C15 C16 N11 C12 -59.3(6) . . . . ?
C16 C15 N14 C13 -59.8(6) . . . . ?
C16 C15 N14 C25 -179.1(4) . . . . ?
C18 C17A N1 C2 -50.7(10) . . . . ?
C18 C17A N1 C9 149.0(6) . . . . ?
C18 C17B N1 C2 40.6(11) . . . . ?
C18 C17B N1 C9 -160.7(7) . . . . ?
C19A C17A N1 C2 -123.5(6) . . . . ?
C19A C17A N1 C9 76.2(7) . . . . ?
C19B C17B N1 C2 112.9(8) . . . . ?
C19B C17B N1 C9 -88.4(8) . . . . ?
C20 C3 C4 C10 -178.0(4) . . . . ?
C20 C3 C4 O23 0.9(7) . . . . ?
C25 C26 C27 C29 -174.8(5) . . . . ?
C25 C26 C27 O28 2.8(9) . . . . ?
C26 C25 N14 C13 176.4(5) . . . . ?
C26 C25 N14 C15 -64.8(6) . . . . ?
C26 C27 C29 C30 -0.4(9) . . . . ?
C26 C27 C29 C33 177.5(6) . . . . ?
C26 C27 C29 Mn40 -95.4(6) . . . . ?
C27 C29 C30 C31 178.8(6) . . . . ?
C27 C29 C30 Mn40 -120.7(6) . . . . ?
C27 C29 C33 C32 -178.1(6) . . . . ?
C27 C29 C33 Mn40 119.6(6) . . . . ?
C29 C30 C31 C32 -1.3(6) . . . . ?
C29 C30 C31 Mn40 60.1(4) . . . . ?
C30 C29 C33 C32 0.2(8) . . . . ?
C30 C29 C33 Mn40 -62.1(4) . . . . ?
C30 C31 C32 C33 1.4(7) . . . . ?
C30 C31 C32 Mn40 61.2(4) . . . . ?
C31 C32 C33 C29 -1.0(8) . . . . ?
C31 C32 C33 Mn40 60.7(5) . . . . ?
C33 C29 C30 C31 0.6(7) . . . . ?
C33 C29 C30 Mn40 61.2(4) . . . . ?
F24 C6 C7 C8 176.8(5) . . . . ?
F24 C6 C7 N11 1.3(7) . . . . ?
Mn40 C29 C30 C31 -60.5(4) . . . . ?
Mn40 C29 C33 C32 62.3(5) . . . . ?
Mn40 C30 C31 C32 -61.4(4) . . . . ?
Mn40 C31 C32 C33 -59.7(5) . . . . ?
Mn40 C32 C33 C29 -61.7(5) . . . . ?
N1 C2 C3 C4 -0.2(8) . . . . ?
N1 C2 C3 C20 178.1(5) . . . . ?
N1 C9 C10 C4 0.4(7) . . . . ?
N1 C9 C10 C5 179.6(4) . . . . ?
N1 C17A C18 C19A -102.3(9) . . . . ?
N1 C17A C19A C18 111.5(6) . . . . ?
N1 C17B C18 C19B 99.6(11) . . . . ?
N1 C17B C19B C18 -114.6(8) . . . . ?
N11 C7 C8 C9 174.0(5) . . . . ?
N11 C12 C13 N14 -56.6(6) . . . . ?
N14 C15 C16 N11 61.5(6) . . . . ?
N14 C25 C26 C27 -172.7(5) . . . . ?
O23 C4 C10 C5 1.4(7) . . . . ?
O23 C4 C10 C9 -179.4(4) . . . . ?
O28 C27 C29 C30 -178.0(6) . . . . ?
O28 C27 C29 C33 -0.1(10) . . . . ?
O28 C27 C29 Mn40 87.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.646 0.250 174.9 52.6 ?
2 0.000 -0.533 0.750 174.9 52.6 ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2018-11-27
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.616
_oxdiff_exptl_absorpt_empirical_full_min 0.468
