# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_cu_20230722_11_443k_0m_c
_database_code_depnum_ccdc_archive 'CCDC 2368921'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C10 H14 F2 N)'
_chemical_formula_sum            'C20 H28 Br4 F4 Mn N2'
_chemical_formula_weight         747.02
_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      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                   9.0041(19)
_cell_length_b                   13.0052(15)
_cell_length_c                   24.957(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.039(11)
_cell_angle_gamma                90
_cell_volume                     2922.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2966
_cell_measurement_temperature    443.00
_cell_measurement_theta_max      47.148
_cell_measurement_theta_min      3.539
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.396
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1733 before and 0.1038 after correction.
The Ratio of minimum to maximum transmission is 0.4211.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19517
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.738
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      443.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                1970
_reflns_number_total             5307
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     517
_refine_ls_R_factor_all          0.1965
_refine_ls_R_factor_gt           0.1137
_refine_ls_restrained_S_all      1.086
_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)+(0.0187P)²+11.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3254
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.674(8)
 0.326(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C21 = N2-C23 = N2-C5 = N2-C11 = C11-C17
 1.5 with sigma of 0.02
 N1-C8 = N1-C6
 1.5 with sigma of 0.01
 F2-C19
 1.36 with sigma of 0.02
 N1-C26
 1.5 with sigma of 0.02
 C4-C18
 1.5 with sigma of 0.01
 C8-C6
 2.5 with sigma of 0.04
 C25-C13 = C5-C23
 2.3 with sigma of 0.04
 C25-C27
 2.3 with sigma of 0.04
 C18-C8
 2.5 with sigma of 0.04
 C25-C17
 3 with sigma of 0.04
 C21-C11
 2.3 with sigma of 0.04
 C6-C4
 2.5 with sigma of 0.02
 C11-C5
 2.3 with sigma of 0.04
 C28-C26
 2.3 with sigma of 0.04
 C27-C13
 2.3 with sigma of 0.04
 C11-C27
 2.5 with sigma of 0.04
 C18-C28
 2.5 with sigma of 0.04
 F2-C7
 2.5 with sigma of 0.04
 F5-C9
 2.5 with sigma of 0.04
 C3-C7
 2.5 with sigma of 0.04
 C3-F2
 2.3 with sigma of 0.04
 F5-C7
 2.3 with sigma of 0.04
 C26-C4
 2.5 with sigma of 0.04
 F7-C17
 2.3 with sigma of 0.04
 C15-F7
 2.3 with sigma of 0.04
 N2-C5 \\sim N2-C13 \\sim N2-C23 \\sim N2-C21 \\sim N2-C25 \\sim N2-C27
 with sigma of 0.02
 C2-C15 \\sim C15-C7 \\sim C9-C19 \\sim C3-C19 \\sim C9-C17 \\sim C17-C2
 with sigma of 0.02
 F3-C2 \\sim F5-C19 \\sim F2-C19
 with sigma of 0.02
 F3-C2 \\sim F7-C2
 with sigma of 0.02
 C22-C18 \\sim C16-C18 \\sim C14-C22 \\sim C14-C16
 with sigma of 0.02
 F4-C22 \\sim F8-C16 \\sim F6-C10 \\sim F1-C10
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C10 \\sim N1 \\sim C1 \\sim C4 \\sim C6 \\sim C8 \\sim C24 \\sim C26 \\sim C28
\\sim C18 \\sim C16 \\sim C20 \\sim C22 \\sim C14 \\sim F8 \\sim F4 \\sim C12
\\sim F1 \\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C2 \\sim C7 \\sim C15 \\sim C19 \\sim C9 \\sim F2 \\sim C3 \\sim F5 \\sim C17
\\sim F3 \\sim F7 \\sim C11 \\sim N2 \\sim C21 \\sim C23 \\sim C25 \\sim C13
\\sim C27 \\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Uanis(F3) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C27)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(F1)=Sof(H14A)=Sof(C16)=Sof(F8)=Sof(F2)=Sof(C5)=
 Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C3)=Sof(H3)=Sof(F7)=1-FVAR(1)
 Sof(H14)=Sof(F4)=Sof(F6)=Sof(C22)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=
 Sof(C9)=Sof(H9)=Sof(F5)=Sof(F3)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 FVAR(1)
 Sof(Br1B)=Sof(Br4B)=Sof(Br2B)=Sof(Br3B)=1-FVAR(2)
 Sof(Br2A)=Sof(Br1A)=Sof(Br4A)=Sof(Br3A)=FVAR(2)
6.a Riding coordinates:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C),
 C28(H28A,H28B,H28C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
  C25(H25A,H25B,H25C), C13(H13A,H13B,H13C), C27(H27A,H27B,H27C)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B)
6.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14A), C14(H14), C20(H20), C7(H7), C15(H15), C9(H9), C3(H3)
6.d Fitted hexagon refined as free rotating group:
 C10(C12,C14,C16,C18,C20), C7(C15,C2,C17,C9,C19)
6.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_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
Br1B Br 0.769(3) 0.5496(15) 0.5593(10) 0.135(5) Uani 0.34(4) 1 d . . P A 2
Br4B Br 0.726(3) 0.798(2) 0.4559(9) 0.130(5) Uani 0.34(4) 1 d . . P A 2
Br2B Br 0.503(3) 0.820(3) 0.5900(19) 0.147(9) Uani 0.34(4) 1 d . . P A 2
Br3B Br 0.989(3) 0.817(2) 0.5901(18) 0.164(8) Uani 0.34(4) 1 d . . P A 2
Mn1 Mn 0.7493(6) 0.73995(19) 0.56127(11) 0.1095(10) Uani 1 1 d . . . . .
N1 N 0.754(3) 0.6391(13) 0.9376(6) 0.154(5) Uani 1 1 d D U . . .
C1 C 0.707(8) 0.753(5) 0.927(2) 0.156(8) Uani 0.454(12) 1 d . U P B 2
H1A H 0.630699 0.762203 0.900325 0.234 Uiso 0.454(12) 1 d R U P B 2
H1B H 0.794829 0.788743 0.916135 0.234 Uiso 0.454(12) 1 d R U P B 2
H1C H 0.673019 0.778744 0.960655 0.234 Uiso 0.454(12) 1 d R U P B 2
C4 C 0.842(3) 0.600(2) 0.8961(7) 0.181(5) Uani 1 1 d D U . . .
H4A H 0.845904 0.525855 0.898606 0.217 Uiso 1 1 calc R U . . .
H4B H 0.942984 0.625961 0.900222 0.217 Uiso 1 1 calc R U . . .
C6 C 0.806(5) 0.630(4) 0.9943(8) 0.160(8) Uani 0.454(12) 1 d D U P B 2
H6A H 0.821965 0.698368 1.007435 0.240 Uiso 0.454(12) 1 d R U P B 2
H6B H 0.899485 0.593758 0.993595 0.240 Uiso 0.454(12) 1 d R U P B 2
H6C H 0.738555 0.594348 1.017505 0.240 Uiso 0.454(12) 1 d R U P B 2
C8 C 0.625(5) 0.571(4) 0.9248(15) 0.158(8) Uani 0.454(12) 1 d D U P B 2
H8A H 0.535468 0.609932 0.927960 0.237 Uiso 0.454(12) 1 d R U P B 2
H8B H 0.623459 0.515002 0.950130 0.237 Uiso 0.454(12) 1 d R U P B 2
H8C H 0.632928 0.543352 0.889190 0.237 Uiso 0.454(12) 1 d R U P B 2
F1 F 0.584(4) 0.493(3) 0.7328(14) 0.215(10) Uani 0.454(12) 1 d D U P B 2
C10 C 0.726(3) 0.5488(13) 0.7572(7) 0.206(6) Uani 1 1 d DG U . . .
C12 C 0.729(3) 0.6438(17) 0.7317(5) 0.205(6) Uani 1 1 d G U . B .
H12 H 0.711003 0.648208 0.695135 0.246 Uiso 1 1 calc R U . . .
C14 C 0.760(4) 0.7323(12) 0.7610(8) 0.213(6) Uani 1 1 d DG U . B .
H14A H 0.762038 0.795881 0.743941 0.256 Uiso 0.454(12) 1 calc R U P B 2
H14 H 0.728808 0.798715 0.752851 0.256 Uiso 0.546(12) 1 calc R U P B 1
C16 C 0.787(4) 0.7258(13) 0.8157(8) 0.208(6) Uani 0.454(12) 1 d DG U P B 2
C18 C 0.784(3) 0.6308(16) 0.8412(5) 0.198(5) Uani 1 1 d DG U . B .
C20 C 0.753(3) 0.5423(12) 0.8120(7) 0.195(5) Uani 1 1 d G U . B .
H20 H 0.750958 0.478725 0.829000 0.234 Uiso 1 1 calc R U . . .
F4 F 0.895(4) 0.795(2) 0.8445(13) 0.208(8) Uani 0.546(12) 1 d D U P B 1
F6 F 0.807(4) 0.457(2) 0.7272(12) 0.223(10) Uani 0.546(12) 1 d D U P B 1
F8 F 0.614(4) 0.749(3) 0.8275(16) 0.230(11) Uani 0.454(12) 1 d D U P B 2
C22 C 0.847(4) 0.702(3) 0.8053(11) 0.206(6) Uani 0.546(12) 1 d D U P B 1
C24 C 0.782(7) 0.746(4) 0.9454(17) 0.154(8) Uani 0.546(12) 1 d . U P B 1
H24A H 0.757340 0.782700 0.913395 0.231 Uiso 0.546(12) 1 calc R U P B 1
H24B H 0.885768 0.755398 0.953382 0.231 Uiso 0.546(12) 1 calc R U P B 1
H24C H 0.723506 0.770645 0.974684 0.231 Uiso 0.546(12) 1 calc R U P B 1
C26 C 0.689(5) 0.590(3) 0.9858(11) 0.159(8) Uani 0.546(12) 1 d D U P B 1
H26A H 0.607387 0.601881 1.009638 0.239 Uiso 0.546(12) 1 d R U P B 1
H26B H 0.778977 0.615741 1.001878 0.239 Uiso 0.546(12) 1 d R U P B 1
H26C H 0.699307 0.517671 0.979348 0.239 Uiso 0.546(12) 1 d R U P B 1
C28 C 0.594(5) 0.633(4) 0.9066(14) 0.161(8) Uani 0.546(12) 1 d D U P B 1
H28A H 0.527924 0.686732 0.918099 0.242 Uiso 0.546(12) 1 d R U P B 1
H28B H 0.568444 0.570052 0.923999 0.242 Uiso 0.546(12) 1 d R U P B 1
H28C H 0.586104 0.624892 0.868459 0.242 Uiso 0.546(12) 1 d R U P B 1
C7 C 0.273(4) 0.557(2) 0.8274(7) 0.285(8) Uani 1 1 d DG U . . .
H7 H 0.296464 0.557617 0.863733 0.342 Uiso 1 1 calc R U . . .
C15 C 0.240(4) 0.4652(18) 0.8019(10) 0.292(8) Uani 1 1 d DG U . . .
H15 H 0.239896 0.403984 0.821109 0.350 Uiso 1 1 calc R U . . .
C2 C 0.205(4) 0.4647(18) 0.7476(10) 0.296(8) Uani 1 1 d DG U . . .
C17 C 0.205(4) 0.556(2) 0.7188(6) 0.280(7) Uani 1 1 d DG U . . .
C9 C 0.239(4) 0.6483(18) 0.7443(9) 0.284(8) Uani 0.546(12) 1 d DG U P B 1
H9 H 0.238222 0.709490 0.725082 0.341 Uiso 0.546(12) 1 calc R U P B 1
C19 C 0.273(4) 0.6488(18) 0.7986(9) 0.289(8) Uani 1 1 d DG U . . .
F2 F 0.188(7) 0.743(3) 0.8099(18) 0.302(13) Uani 0.454(12) 1 d D U P B 2
C5 C 0.131(7) 0.445(4) 0.629(3) 0.236(11) Uani 0.454(12) 1 d D U P B 2
H5A H 0.087794 0.433582 0.663403 0.354 Uiso 0.454(12) 1 d R U P B 2
H5B H 0.176114 0.382022 0.616423 0.354 Uiso 0.454(12) 1 d R U P B 2
H5C H 0.055084 0.465322 0.603953 0.354 Uiso 0.454(12) 1 d R U P B 2
N2 N 0.240(3) 0.5285(19) 0.6211(8) 0.233(8) Uani 1 1 d D U . . .
C21 C 0.364(6) 0.492(6) 0.655(2) 0.234(11) Uani 0.454(12) 1 d D U P B 2
H21A H 0.443456 0.468734 0.632753 0.351 Uiso 0.454(12) 1 d R U P B 2
H21B H 0.342496 0.440734 0.681763 0.351 Uiso 0.454(12) 1 d R U P B 2
H21C H 0.393086 0.554744 0.672803 0.351 Uiso 0.454(12) 1 d R U P B 2
C11 C 0.164(4) 0.602(2) 0.6606(9) 0.260(8) Uani 1 1 d D U . . .
H11A H 0.057598 0.602910 0.655029 0.312 Uiso 1 1 calc R U . . .
H11B H 0.202213 0.671472 0.656660 0.312 Uiso 1 1 calc R U . . .
C23 C 0.311(8) 0.499(5) 0.5699(18) 0.235(10) Uani 0.454(12) 1 d D U P B 2
H23A H 0.260124 0.438672 0.557145 0.353 Uiso 0.454(12) 1 d R U P B 2
H23B H 0.413124 0.482632 0.576505 0.353 Uiso 0.454(12) 1 d R U P B 2
H23C H 0.304504 0.552202 0.543375 0.353 Uiso 0.454(12) 1 d R U P B 2
C3 C 0.290(12) 0.639(4) 0.7427(11) 0.284(8) Uani 0.454(12) 1 d D U P B 2
H3 H 0.351288 0.682070 0.722785 0.340 Uiso 0.454(12) 1 calc R U P B 2
F5 F 0.411(4) 0.703(3) 0.8220(16) 0.302(12) Uani 0.546(12) 1 d D U P B 1
F3 F 0.320(5) 0.375(3) 0.7388(16) 0.292(12) Uani 0.546(12) 1 d D U P B 1
C25 C 0.196(6) 0.421(2) 0.6193(17) 0.237(10) Uani 0.546(12) 1 d D U P B 1
H25A H 0.185125 0.397468 0.583033 0.356 Uiso 0.546(12) 1 d R U P B 1
H25B H 0.121935 0.389368 0.641413 0.356 Uiso 0.546(12) 1 d R U P B 1
H25C H 0.292955 0.403308 0.632263 0.356 Uiso 0.546(12) 1 d R U P B 1
C13 C 0.210(7) 0.569(3) 0.5679(14) 0.233(11) Uani 0.546(12) 1 d D U P B 1
H13A H 0.147237 0.511890 0.559523 0.350 Uiso 0.546(12) 1 d R U P B 1
H13B H 0.289327 0.573240 0.542353 0.350 Uiso 0.546(12) 1 d R U P B 1
H13C H 0.152817 0.631570 0.566723 0.350 Uiso 0.546(12) 1 d R U P B 1
C27 C 0.399(4) 0.526(4) 0.6310(19) 0.240(10) Uani 0.546(12) 1 d D U P B 1
H27A H 0.409076 0.595858 0.642667 0.359 Uiso 0.546(12) 1 d R U P B 1
H27B H 0.428016 0.520618 0.594067 0.359 Uiso 0.546(12) 1 d R U P B 1
H27C H 0.462326 0.482628 0.652397 0.359 Uiso 0.546(12) 1 d R U P B 1
Br2A Br 0.538(2) 0.8118(13) 0.6120(8) 0.141(5) Uani 0.66(4) 1 d . . P A 1
Br1A Br 0.7383(16) 0.5488(7) 0.5755(7) 0.127(3) Uani 0.66(4) 1 d . . P A 1
Br4A Br 0.766(3) 0.7965(11) 0.4717(7) 0.152(4) Uani 0.66(4) 1 d . . P A 1
Br3A Br 0.965(2) 0.8148(10) 0.6119(8) 0.144(4) Uani 0.66(4) 1 d . . P A 1
F7 F 0.035(4) 0.449(4) 0.7460(19) 0.318(13) Uani 0.454(12) 1 d D U P B 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
Br1B Mn1 2.48(2) . ?
Br4B Mn1 2.74(2) . ?
Br2B Mn1 2.56(3) . ?
Br3B Mn1 2.49(3) . ?
Mn1 Br2A 2.466(16) . ?
Mn1 Br1A 2.513(10) . ?
Mn1 Br4A 2.357(18) . ?
Mn1 Br3A 2.512(16) . ?
N1 C1 1.56(7) . ?
N1 C4 1.40(3) . ?
N1 C6 1.497(10) . ?
N1 C8 1.495(10) . ?
N1 C24 1.42(5) . ?
N1 C26 1.480(18) . ?
N1 C28 1.63(5) . ?
C1 H1A 0.9604 . ?
C1 H1B 0.9598 . ?
C1 H1C 0.9594 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C18 1.521(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9602 . ?
C6 H6C 0.9599 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9598 . ?
C8 H8C 0.9599 . ?
F1 C10 1.59(2) . ?
C10 C12 1.3900 . ?
C10 C20 1.3900 . ?
C10 F6 1.59(2) . ?
C12 H12 0.9300 . ?
C12 C14 1.3900 . ?
C14 H14A 0.9300 . ?
C14 H14 0.9300 . ?
C14 C16 1.3900 . ?
C14 C22 1.410(17) . ?
C16 C18 1.3900 . ?
C16 F8 1.62(2) . ?
C18 C20 1.3900 . ?
C18 C22 1.411(17) . ?
C20 H20 0.9300 . ?
F4 C22 1.61(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9601 . ?
C26 H26C 0.9598 . ?
C28 H28A 0.9598 . ?
C28 H28B 0.9597 . ?
C28 H28C 0.9599 . ?
C7 H7 0.9300 . ?
C7 C15 1.3900 . ?
C7 C19 1.3900 . ?
C15 H15 0.9300 . ?
C15 C2 1.3900 . ?
C2 C17 1.3900 . ?
C2 F3 1.58(2) . ?
C2 F7 1.55(2) . ?
C17 C9 1.3900 . ?
C17 C11 1.611(18) . ?
C17 C3 1.45(9) . ?
C9 H9 0.9300 . ?
C9 C19 1.3900 . ?
C19 F2 1.474(15) . ?
C19 C3 1.410(15) . ?
C19 F5 1.546(19) . ?
C5 H5A 0.9603 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9599 . ?
C5 N2 1.482(13) . ?
N2 C21 1.481(13) . ?
N2 C11 1.535(17) . ?
N2 C23 1.479(13) . ?
N2 C25 1.453(16) . ?
N2 C13 1.455(16) . ?
N2 C27 1.453(16) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9597 . ?
C21 H21C 0.9597 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9599 . ?
C3 H3 0.9300 . ?
C25 H25A 0.9602 . ?
C25 H25B 0.9602 . ?
C25 H25C 0.9596 . ?
C13 H13A 0.9598 . ?
C13 H13B 0.9597 . ?
C13 H13C 0.9601 . ?
C27 H27A 0.9603 . ?
C27 H27B 0.9597 . ?
C27 H27C 0.9602 . ?

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
Br1B Mn1 Br4B 105.1(9) . . ?
Br1B Mn1 Br2B 118.4(12) . . ?
Br1B Mn1 Br3B 110.1(10) . . ?
Br2B Mn1 Br4B 95.1(13) . . ?
Br3B Mn1 Br4B 103.5(10) . . ?
Br3B Mn1 Br2B 120.6(11) . . ?
Br2A Mn1 Br1A 105.8(6) . . ?
Br2A Mn1 Br3A 101.0(9) . . ?
Br4A Mn1 Br2A 114.7(9) . . ?
Br4A Mn1 Br1A 116.4(6) . . ?
Br4A Mn1 Br3A 107.9(4) . . ?
Br3A Mn1 Br1A 110.0(5) . . ?
C4 N1 C1 112(3) . . ?
C4 N1 C6 119(2) . . ?
C4 N1 C8 94(2) . . ?
C4 N1 C24 110(3) . . ?
C4 N1 C26 132(2) . . ?
C4 N1 C28 97.7(19) . . ?
C6 N1 C1 109(3) . . ?
C8 N1 C1 109(4) . . ?
C8 N1 C6 114(2) . . ?
C24 N1 C26 112(3) . . ?
C24 N1 C28 106(3) . . ?
C26 N1 C28 91(2) . . ?
N1 C1 H1A 115.8 . . ?
N1 C1 H1B 106.8 . . ?
N1 C1 H1C 105.6 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
N1 C4 C18 112(2) . . ?
H4A C4 H4B 107.9 . . ?
C18 C4 H4A 109.2 . . ?
C18 C4 H4B 109.2 . . ?
N1 C6 H6A 107.0 . . ?
N1 C6 H6B 107.3 . . ?
N1 C6 H6C 114.0 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.4 . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.7 . . ?
N1 C8 H8C 111.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C10 F1 104(2) . . ?
C12 C10 C20 120.0 . . ?
C12 C10 F6 116.4(18) . . ?
C20 C10 F1 119(2) . . ?
C20 C10 F6 109.7(18) . . ?
C10 C12 H12 120.0 . . ?
C10 C12 C14 120.0 . . ?
C14 C12 H12 120.0 . . ?
C12 C14 H14A 120.0 . . ?
C12 C14 H14 126.5 . . ?
C12 C14 C16 120.0 . . ?
C12 C14 C22 107.0(17) . . ?
C16 C14 H14A 120.0 . . ?
C22 C14 H14 126.5 . . ?
C14 C16 C18 120.0 . . ?
C14 C16 F8 89.9(18) . . ?
C18 C16 F8 93.6(19) . . ?
C16 C18 C4 129.5(17) . . ?
C20 C18 C4 109.0(17) . . ?
C20 C18 C16 120.0 . . ?
C20 C18 C22 107.0(17) . . ?
C22 C18 C4 127(2) . . ?
C10 C20 H20 120.0 . . ?
C18 C20 C10 120.0 . . ?
C18 C20 H20 120.0 . . ?
C14 C22 C18 117.2(18) . . ?
C14 C22 F4 115(3) . . ?
C18 C22 F4 102(2) . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C26 H26A 137.3 . . ?
N1 C26 H26B 81.9 . . ?
N1 C26 H26C 104.4 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C28 H28A 111.8 . . ?
N1 C28 H28B 92.1 . . ?
N1 C28 H28C 122.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.4 . . ?
C15 C7 H7 120.0 . . ?
C15 C7 C19 120.0 . . ?
C19 C7 H7 120.0 . . ?
C7 C15 H15 120.0 . . ?
C2 C15 C7 120.0 . . ?
C2 C15 H15 120.0 . . ?
C15 C2 F3 90(2) . . ?
C15 C2 F7 104(2) . . ?
C17 C2 C15 120.0 . . ?
C17 C2 F3 124(3) . . ?
C17 C2 F7 95.6(19) . . ?
C2 C17 C9 120.0 . . ?
C2 C17 C11 142(2) . . ?
C2 C17 C3 114.9(18) . . ?
C9 C17 C11 98(2) . . ?
C3 C17 C11 102(3) . . ?
C17 C9 H9 120.0 . . ?
C17 C9 C19 120.0 . . ?
C19 C9 H9 120.0 . . ?
C7 C19 F2 128(2) . . ?
C7 C19 C3 116(2) . . ?
C7 C19 F5 101.3(18) . . ?
C9 C19 C7 120.0 . . ?
C9 C19 F5 123(2) . . ?
C3 C19 F2 109(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C5 H5A 119.7 . . ?
N2 C5 H5B 107.6 . . ?
N2 C5 H5C 100.6 . . ?
C5 N2 C11 94.6(19) . . ?
C21 N2 C5 101(5) . . ?
C21 N2 C11 100(2) . . ?
C23 N2 C5 102(2) . . ?
C23 N2 C21 95(4) . . ?
C23 N2 C11 155(4) . . ?
C25 N2 C11 120(3) . . ?
C25 N2 C13 106(2) . . ?
C25 N2 C27 105(2) . . ?
C13 N2 C11 106(3) . . ?
C27 N2 C11 110(2) . . ?
C27 N2 C13 110(3) . . ?
N2 C21 H21A 108.9 . . ?
N2 C21 H21B 117.8 . . ?
N2 C21 H21C 101.3 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C11 H11A 110.9 . . ?
C17 C11 H11B 110.9 . . ?
N2 C11 C17 104.3(17) . . ?
N2 C11 H11A 110.9 . . ?
N2 C11 H11B 110.9 . . ?
H11A C11 H11B 108.9 . . ?
N2 C23 H23A 107.2 . . ?
N2 C23 H23B 108.7 . . ?
N2 C23 H23C 112.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C3 H3 122.7 . . ?
C19 C3 C17 115(5) . . ?
C19 C3 H3 122.7 . . ?
N2 C25 H25A 111.5 . . ?
N2 C25 H25B 125.9 . . ?
N2 C25 H25C 88.4 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.4 . . ?
H25B C25 H25C 109.5 . . ?
N2 C13 H13A 91.5 . . ?
N2 C13 H13B 119.2 . . ?
N2 C13 H13C 115.9 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C27 H27A 96.8 . . ?
N2 C27 H27B 96.0 . . ?
N2 C27 H27C 133.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.4 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A F8 0.96 1.83 2.62(7) 137.0 . yes
C4 H4A Br2B 0.97 3.01 3.91(5) 154.8 2_646 yes
C4 H4A Br2A 0.97 2.98 3.91(3) 159.4 2_646 yes
C4 H4B Br4B 0.97 3.06 3.99(3) 159.1 4_676 yes
C6 H6C Br3B 0.96 3.11 3.79(5) 129.2 4_576 yes
C8 H8A Br4B 0.96 3.12 4.06(6) 167.8 4_576 yes
C8 H8B Br3B 0.96 2.95 3.48(5) 116.1 2_646 yes
C14 H14 F6 0.93 2.14 2.99(4) 152.4 2_656 yes
C24 H24A F4 0.96 2.13 2.79(6) 125.1 . yes
C26 H26A Br3A 0.96 3.06 3.94(4) 153.7 4_576 yes
C28 H28A Br4A 0.96 2.72 3.50(4) 138.1 4_576 yes
C28 H28C F5 0.96 2.21 2.83(6) 121.4 . yes
C7 H7 Br4B 0.93 3.04 3.75(3) 134.0 4_576 yes
C9 H9 F3 0.93 2.39 3.02(5) 125.2 2_556 yes
C5 H5A F7 0.96 2.13 3.05(8) 162.2 . yes
C5 H5B Br4B 0.96 3.09 4.01(5) 162.1 3_666 yes
C5 H5C Br1B 0.96 3.01 3.94(9) 161.6 1_455 yes
C21 H21B F2 0.96 2.59 3.39(9) 140.1 2_546 yes
C11 H11B Br3A 0.97 3.05 3.51(3) 111.0 1_455 yes
C23 H23A Br4B 0.96 3.10 3.93(7) 145.7 3_666 yes
C25 H25A Br4A 0.96 2.90 3.65(4) 135.0 3_666 yes
C25 H25B F5 0.96 2.60 3.33(6) 133.0 2_546 yes
C13 H13C Br3A 0.96 3.13 4.03(5) 156.9 1_455 yes
C27 H27A Br2A 0.96 3.14 3.95(5) 144.0 . yes
C27 H27B Br1A 0.96 2.86 3.37(4) 114.2 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C4 C18 C16 73(3) . . . . ?
N1 C4 C18 C20 -121(2) . . . . ?
N1 C4 C18 C22 109(3) . . . . ?
C1 N1 C4 C18 -43(4) . . . . ?
C4 C18 C20 C10 -167(2) . . . . ?
C4 C18 C22 C14 -169(3) . . . . ?
C4 C18 C22 F4 -42(4) . . . . ?
C6 N1 C4 C18 -171(2) . . . . ?
C8 N1 C4 C18 69(3) . . . . ?
F1 C10 C12 C14 137(2) . . . . ?
F1 C10 C20 C18 -131(3) . . . . ?
C10 C12 C14 C16 0.0 . . . . ?
C10 C12 C14 C22 26.8(15) . . . . ?
C12 C10 C20 C18 0.0 . . . . ?
C12 C14 C16 C18 0.0 . . . . ?
C12 C14 C16 F8 -94(2) . . . . ?
C12 C14 C22 C18 -60(4) . . . . ?
C12 C14 C22 F4 180(2) . . . . ?
C14 C16 C18 C4 165(3) . . . . ?
C14 C16 C18 C20 0.0 . . . . ?
C16 C18 C20 C10 0.0 . . . . ?
C20 C10 C12 C14 0.0 . . . . ?
C20 C18 C22 C14 60(4) . . . . ?
C20 C18 C22 F4 -174(2) . . . . ?
F6 C10 C12 C14 -136(2) . . . . ?
F6 C10 C20 C18 139(2) . . . . ?
F8 C16 C18 C4 -104(3) . . . . ?
F8 C16 C18 C20 91.9(19) . . . . ?
C22 C18 C20 C10 -26.8(15) . . . . ?
C24 N1 C4 C18 -77(4) . . . . ?
C26 N1 C4 C18 132(3) . . . . ?
C28 N1 C4 C18 33(3) . . . . ?
C7 C15 C2 C17 0.0 . . . . ?
C7 C15 C2 F3 130(3) . . . . ?
C7 C15 C2 F7 -105(2) . . . . ?
C7 C19 C3 C17 43(7) . . . . ?
C15 C7 C19 C9 0.0 . . . . ?
C15 C7 C19 F2 124(4) . . . . ?
C15 C7 C19 C3 -22(5) . . . . ?
C15 C7 C19 F5 -140(3) . . . . ?
C15 C2 C17 C9 0.0 . . . . ?
C15 C2 C17 C11 -174(4) . . . . ?
C15 C2 C17 C3 21(4) . . . . ?
C2 C17 C9 C19 0.0 . . . . ?
C2 C17 C11 N2 -49(4) . . . . ?
C2 C17 C3 C19 -42(7) . . . . ?
C17 C9 C19 C7 0.0 . . . . ?
C17 C9 C19 F5 130(3) . . . . ?
C9 C17 C11 N2 137(2) . . . . ?
C19 C7 C15 C2 0.0 . . . . ?
F2 C19 C3 C17 -109(5) . . . . ?
C5 N2 C11 C17 75(4) . . . . ?
C21 N2 C11 C17 -27(5) . . . . ?
C11 C17 C9 C19 176(3) . . . . ?
C11 C17 C3 C19 147(4) . . . . ?
C23 N2 C11 C17 -154(8) . . . . ?
C3 C17 C11 N2 117(4) . . . . ?
F3 C2 C17 C9 -113(3) . . . . ?
F3 C2 C17 C11 74(4) . . . . ?
C25 N2 C11 C17 63(3) . . . . ?
C13 N2 C11 C17 -178(3) . . . . ?
C27 N2 C11 C17 -59(4) . . . . ?
F7 C2 C17 C11 -64(4) . . . . ?
F7 C2 C17 C3 131(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.674(8)
2 0.326(8)

# start Validation Reply Form
_vrf_PLAT026_cu_20230722_11_443k_0m_c 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: Diffraction point data deteriorates after high-temperature phase transition
;
_vrf_PLAT341_cu_20230722_11_443k_0m_c 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: Due to the highly disordered nature of molecules
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_20230722_14_433k_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2368922'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C10 H14 F2 N)'
_chemical_formula_sum            'C20 H28 Cl4 F4 Mn N2'
_chemical_formula_weight         569.18
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8604(13)
_cell_length_b                   12.787(3)
_cell_length_c                   24.679(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2796.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4476
_cell_measurement_temperature    433.00
_cell_measurement_theta_max      42.31
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.684
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.6583.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.496
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      433.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2366
_reflns_number_total             5139
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.1054
_refine_ls_restrained_S_all      1.054
_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)+(0.1900P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.3464
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.51(4)
 0.49(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F2-C21 = F5-C9
 1.36 with sigma of 0.02
 C18-C5 = N2-C18
 1.5 with sigma of 0.02
 N2-C14 = N2-C11 = N2-C16
 1.5 with sigma of 0.02
 N1-C4
 1.5 with sigma of 0.02
 C18-C19
 2.5 with sigma of 0.02
 C23-C14
 2.2 with sigma of 0.02
 C23-C3
 2.3 with sigma of 0.04
 C11-C16
 2.3 with sigma of 0.02
 C16-C25
 2.3 with sigma of 0.02
 F2-C2 = F5-C17
 2.35 with sigma of 0.04
 C17-F3
 2.3 with sigma of 0.04
 N2-C25 \\sim N2-C14 \\sim N2-C11 \\sim N2-C23 \\sim N2-C16 \\sim N2-C3
 with sigma of 0.02
 N1-C7 \\sim N1-C22 \\sim N1-C15 \\sim N1-C26 \\sim N1-C24 \\sim N1-C13
 with sigma of 0.02
 N1-C24 \\sim N1-C26 \\sim N1-C22
 with sigma of 0.02
 F8-C20 \\sim F1-C20
 with sigma of 0.02
 F6-C12 \\sim F4-C12
 with sigma of 0.02
 F2-C21 \\sim F7-C21 \\sim F3-C9 \\sim F5-C9
 with sigma of 0.02
4. Rigid bond restraints
 C21, F2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
F3 \\sim N2 \\sim C14 \\sim C16 \\sim C18 \\sim C11 \\sim C23 \\sim C3 \\sim
C25 \\sim C5 \\sim C19 \\sim C21 \\sim C9 \\sim C2 \\sim F7 \\sim C17 \\sim F5:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C8 \\sim N1 \\sim C4 \\sim C22 \\sim C24 \\sim C26 \\sim C13 \\sim C7 \\sim C15
\\sim C1 \\sim C20 \\sim C12 \\sim F1 \\sim C10 \\sim F8 \\sim C6 \\sim F4
\\sim F6: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(F7) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Others
 Sof(F1)=Sof(F4)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(F2)=Sof(F5)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(F6)=Sof(F8)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(F3)=Sof(F7)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
7.a Riding coordinates:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C13(H13A,H13B,H13C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C11(H11A,
 H11B,H11C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C18(H18A,H18B)
7.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C2(H2), C17(H17), C19(H19)
7.d Fitted hexagon refined as free rotating group:
 C2(C17,C9,C19,C5,C21)
7.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
Mn1 Mn 0.0042(3) 0.50960(19) 0.55924(9) 0.1209(8) Uani 1 1 d . . . . .
Cl1 Cl 0.0040(6) 0.6986(3) 0.56996(15) 0.1279(11) Uani 1 1 d . . . . .
Cl4 Cl -0.1995(5) 0.4327(3) 0.61219(17) 0.1314(13) Uani 1 1 d . . . . .
Cl2 Cl -0.0264(6) 0.4535(4) 0.46688(14) 0.1455(16) Uani 1 1 d . . . . .
Cl3 Cl 0.2416(6) 0.4397(5) 0.5912(3) 0.164(2) Uani 1 1 d . . . . .
N1 N 0.5032(17) 0.3866(10) 0.4402(5) 0.138(3) Uani 1 1 d D U . . .
N2 N 0.527(3) 0.7241(19) 0.6167(7) 0.228(7) Uani 1 1 d D U . . .
C1 C 0.562(3) 0.366(2) 0.3378(8) 0.175(5) Uani 1 1 d . U . . .
F1 F 0.700(4) 0.521(2) 0.3423(9) 0.209(8) Uani 0.607(15) 1 d D U P A 2
C4 C 0.610(2) 0.3491(18) 0.3958(6) 0.153(5) Uani 1 1 d D U . . .
H4A H 0.705983 0.383646 0.400931 0.183 Uiso 1 1 calc R U . . .
H4B H 0.626241 0.274764 0.401037 0.183 Uiso 1 1 calc R U . . .
C6 C 0.499(4) 0.397(2) 0.2308(10) 0.201(6) Uani 1 1 d . U . . .
H6 H 0.480291 0.402226 0.193789 0.241 Uiso 1 1 calc R U . . .
F4 F 0.402(5) 0.221(2) 0.2285(14) 0.231(10) Uani 0.607(15) 1 d D U P A 2
C8 C 0.477(3) 0.2965(19) 0.3091(8) 0.182(5) Uani 1 1 d . U . . .
H8 H 0.435604 0.237868 0.325645 0.218 Uiso 1 1 calc R U . . .
C10 C 0.572(4) 0.473(2) 0.2557(10) 0.203(6) Uani 1 1 d . U . . .
H10 H 0.595783 0.535107 0.237796 0.243 Uiso 1 1 calc R U . . .
C12 C 0.454(4) 0.315(2) 0.2564(10) 0.197(6) Uani 1 1 d D U . . .
C14 C 0.514(9) 0.837(3) 0.637(3) 0.249(12) Uani 0.393(15) 1 d D U P A 1
H14A H 0.617909 0.857235 0.634357 0.374 Uiso 0.393(15) 1 d R U P A 1
H14B H 0.486449 0.833545 0.675067 0.374 Uiso 0.393(15) 1 d R U P A 1
H14C H 0.451719 0.888135 0.619587 0.374 Uiso 0.393(15) 1 d R U P A 1
C16 C 0.445(5) 0.705(4) 0.5618(11) 0.248(11) Uani 0.607(15) 1 d D U P A 2
H16A H 0.512518 0.708710 0.531517 0.372 Uiso 0.607(15) 1 d R U P A 2
H16B H 0.352298 0.740180 0.552987 0.372 Uiso 0.607(15) 1 d R U P A 2
H16C H 0.423668 0.632870 0.569917 0.372 Uiso 0.607(15) 1 d R U P A 2
C18 C 0.626(4) 0.668(3) 0.6564(8) 0.252(7) Uani 1 1 d D U . . .
H18A H 0.730691 0.684767 0.648673 0.302 Uiso 1 1 calc R U . . .
H18B H 0.612874 0.593479 0.652107 0.302 Uiso 1 1 calc R U . . .
C20 C 0.607(4) 0.459(2) 0.3059(10) 0.202(6) Uani 1 1 d D U . . .
C22 C 0.558(6) 0.497(2) 0.442(3) 0.144(10) Uani 0.393(15) 1 d D U P A 1
H22A H 0.636050 0.503300 0.468794 0.216 Uiso 0.393(15) 1 calc R U P A 1
H22B H 0.475763 0.542591 0.451217 0.216 Uiso 0.393(15) 1 calc R U P A 1
H22C H 0.597479 0.516327 0.407168 0.216 Uiso 0.393(15) 1 calc R U P A 1
C24 C 0.349(3) 0.340(3) 0.4405(15) 0.152(8) Uani 0.607(15) 1 d D U P A 2
H24A H 0.307026 0.347981 0.404776 0.227 Uiso 0.607(15) 1 d R U P A 2
H24B H 0.283766 0.373231 0.466376 0.227 Uiso 0.607(15) 1 d R U P A 2
H24C H 0.356576 0.266711 0.448896 0.227 Uiso 0.607(15) 1 d R U P A 2
C26 C 0.575(4) 0.364(3) 0.4933(10) 0.143(8) Uani 0.607(15) 1 d D U P A 2
H26A H 0.604414 0.291696 0.495612 0.214 Uiso 0.607(15) 1 d R U P A 2
H26B H 0.506534 0.379776 0.522352 0.214 Uiso 0.607(15) 1 d R U P A 2
H26C H 0.662494 0.407476 0.496052 0.214 Uiso 0.607(15) 1 d R U P A 2
F6 F 0.315(5) 0.272(4) 0.2300(19) 0.214(11) Uani 0.393(15) 1 d D U P A 1
F8 F 0.720(6) 0.538(4) 0.3151(19) 0.230(11) Uani 0.393(15) 1 d D U P A 1
C13 C 0.347(4) 0.377(5) 0.417(2) 0.144(10) Uani 0.393(15) 1 d D U P A 1
H13A H 0.351484 0.411701 0.382280 0.216 Uiso 0.393(15) 1 d R U P A 1
H13B H 0.275144 0.411471 0.439590 0.216 Uiso 0.393(15) 1 d R U P A 1
H13C H 0.316404 0.305421 0.411350 0.216 Uiso 0.393(15) 1 d R U P A 1
C7 C 0.484(4) 0.5021(16) 0.442(2) 0.149(9) Uani 0.607(15) 1 d D U P A 2
H7A H 0.575594 0.537521 0.452254 0.224 Uiso 0.607(15) 1 d R U P A 2
H7B H 0.407584 0.516721 0.468994 0.224 Uiso 0.607(15) 1 d R U P A 2
H7C H 0.450885 0.526131 0.407604 0.224 Uiso 0.607(15) 1 d R U P A 2
C15 C 0.524(7) 0.321(4) 0.4892(17) 0.156(9) Uani 0.393(15) 1 d D U P A 1
H15A H 0.562331 0.252561 0.479973 0.234 Uiso 0.393(15) 1 d R U P A 1
H15B H 0.435321 0.313161 0.511103 0.234 Uiso 0.393(15) 1 d R U P A 1
H15C H 0.599611 0.358511 0.508963 0.234 Uiso 0.393(15) 1 d R U P A 1
C2 C 0.580(4) 0.794(2) 0.8020(9) 0.296(9) Uani 1 1 d DG U . . .
H2 H 0.605447 0.851939 0.822713 0.355 Uiso 1 1 calc R U . . .
C17 C 0.493(3) 0.714(3) 0.8245(6) 0.297(9) Uani 1 1 d DG U . . .
H17 H 0.460988 0.719168 0.860326 0.357 Uiso 1 1 calc R U . . .
C9 C 0.454(3) 0.628(2) 0.7936(8) 0.300(9) Uani 1 1 d DG U . . .
C19 C 0.502(4) 0.620(2) 0.7401(8) 0.284(8) Uani 1 1 d DG U . . .
H19 H 0.476466 0.562310 0.719347 0.340 Uiso 1 1 calc R U . . .
C5 C 0.589(4) 0.700(2) 0.7175(7) 0.267(7) Uani 1 1 d DG U . . .
C21 C 0.628(3) 0.787(2) 0.7485(10) 0.290(8) Uani 1 1 d DG U . . .
C11 C 0.387(5) 0.741(5) 0.6519(15) 0.249(11) Uani 0.607(15) 1 d D U P A 2
H11A H 0.400145 0.815844 0.651185 0.374 Uiso 0.607(15) 1 d R U P A 2
H11B H 0.354185 0.720104 0.687285 0.374 Uiso 0.607(15) 1 d R U P A 2
H11C H 0.311715 0.721834 0.625615 0.374 Uiso 0.607(15) 1 d R U P A 2
F2 F 0.591(7) 0.891(3) 0.732(2) 0.38(2) Uani 0.607(15) 1 d D U P A 2
F5 F 0.334(5) 0.572(4) 0.8186(13) 0.324(12) Uani 0.607(15) 1 d D U P A 2
F3 F 0.485(9) 0.525(3) 0.814(2) 0.328(14) Uani 0.393(15) 1 d D U P A 1
F7 F 0.764(5) 0.820(5) 0.722(2) 0.282(15) Uani 0.393(15) 1 d D U P A 1
C23 C 0.357(4) 0.722(6) 0.601(3) 0.245(12) Uani 0.393(15) 1 d D U P A 1
H23A H 0.299176 0.771369 0.621988 0.368 Uiso 0.393(15) 1 d R U P A 1
H23B H 0.302896 0.656639 0.599608 0.368 Uiso 0.393(15) 1 d R U P A 1
H23C H 0.372896 0.747999 0.565508 0.368 Uiso 0.393(15) 1 d R U P A 1
C3 C 0.576(9) 0.673(6) 0.5609(17) 0.232(13) Uani 0.393(15) 1 d D U P A 1
H3A H 0.592551 0.729391 0.536004 0.348 Uiso 0.393(15) 1 d R U P A 1
H3B H 0.508441 0.622881 0.544804 0.348 Uiso 0.393(15) 1 d R U P A 1
H3C H 0.669861 0.639751 0.569274 0.348 Uiso 0.393(15) 1 d R U P A 1
C25 C 0.623(6) 0.819(4) 0.5939(18) 0.251(12) Uani 0.607(15) 1 d D U P A 2
H25A H 0.674818 0.766504 0.573170 0.377 Uiso 0.607(15) 1 d R U P A 2
H25B H 0.694448 0.856684 0.615640 0.377 Uiso 0.607(15) 1 d R U P A 2
H25C H 0.573088 0.866594 0.569710 0.377 Uiso 0.607(15) 1 d R U 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 Cl1 2.431(4) . ?
Mn1 Cl4 2.436(5) . ?
Mn1 Cl2 2.405(4) . ?
Mn1 Cl3 2.417(5) . ?
N1 C4 1.523(18) . ?
N1 C22 1.49(2) . ?
N1 C24 1.50(2) . ?
N1 C26 1.49(2) . ?
N1 C13 1.51(2) . ?
N1 C7 1.49(2) . ?
N1 C15 1.49(2) . ?
N2 C14 1.539(19) . ?
N2 C16 1.558(17) . ?
N2 C18 1.50(2) . ?
N2 C11 1.533(18) . ?
N2 C23 1.55(2) . ?
N2 C3 1.58(2) . ?
N2 C25 1.59(2) . ?
C1 C4 1.51(3) . ?
C1 C8 1.36(3) . ?
C1 C20 1.49(3) . ?
F1 C20 1.45(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C10 1.32(3) . ?
C6 C12 1.28(3) . ?
F4 C12 1.47(3) . ?
C8 H8 0.9300 . ?
C8 C12 1.34(3) . ?
C10 H10 0.9300 . ?
C10 C20 1.29(3) . ?
C12 F6 1.50(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9603 . ?
C16 H16B 0.9601 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C5 1.60(2) . ?
C20 F8 1.44(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9598 . ?
C24 H24C 0.9603 . ?
C26 H26A 0.9596 . ?
C26 H26B 0.9595 . ?
C26 H26C 0.9601 . ?
C13 H13A 0.9603 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9603 . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9596 . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9596 . ?
C15 H15C 0.9595 . ?
C2 H2 0.9300 . ?
C2 C17 1.3900 . ?
C2 C21 1.3900 . ?
C17 H17 0.9300 . ?
C17 C9 1.3900 . ?
C9 C19 1.3900 . ?
C9 F5 1.428(18) . ?
C9 F3 1.43(2) . ?
C19 H19 0.9300 . ?
C19 C5 1.3900 . ?
C5 C21 1.3900 . ?
C21 F2 1.437(19) . ?
C21 F7 1.44(3) . ?
C11 H11A 0.9599 . ?
C11 H11B 0.9596 . ?
C11 H11C 0.9607 . ?
C23 H23A 0.9601 . ?
C23 H23B 0.9599 . ?
C23 H23C 0.9604 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9599 . ?
C3 H3C 0.9599 . ?
C25 H25A 0.9601 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?

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
Cl1 Mn1 Cl4 110.02(18) . . ?
Cl2 Mn1 Cl1 113.54(17) . . ?
Cl2 Mn1 Cl4 107.73(19) . . ?
Cl2 Mn1 Cl3 107.3(2) . . ?
Cl3 Mn1 Cl1 109.4(2) . . ?
Cl3 Mn1 Cl4 108.7(2) . . ?
C22 N1 C4 97(3) . . ?
C22 N1 C13 113(3) . . ?
C24 N1 C4 116.4(19) . . ?
C26 N1 C4 108.0(19) . . ?
C26 N1 C24 108(2) . . ?
C26 N1 C7 102(3) . . ?
C13 N1 C4 105(3) . . ?
C7 N1 C4 114(2) . . ?
C7 N1 C24 107(3) . . ?
C15 N1 C4 109(3) . . ?
C15 N1 C22 118(4) . . ?
C15 N1 C13 112(3) . . ?
C14 N2 C23 91.5(19) . . ?
C14 N2 C3 134(4) . . ?
C16 N2 C25 93.7(16) . . ?
C18 N2 C14 106(3) . . ?
C18 N2 C16 140(3) . . ?
C18 N2 C11 100(2) . . ?
C18 N2 C23 136(4) . . ?
C18 N2 C3 102(3) . . ?
C18 N2 C25 106(3) . . ?
C11 N2 C16 97.8(18) . . ?
C11 N2 C25 122(4) . . ?
C23 N2 C3 93(3) . . ?
C8 C1 C4 124(2) . . ?
C8 C1 C20 113(2) . . ?
C20 C1 C4 123(2) . . ?
N1 C4 H4A 107.9 . . ?
N1 C4 H4B 107.9 . . ?
C1 C4 N1 117.7(18) . . ?
C1 C4 H4A 107.9 . . ?
C1 C4 H4B 107.9 . . ?
H4A C4 H4B 107.2 . . ?
C10 C6 H6 119.3 . . ?
C12 C6 H6 119.3 . . ?
C12 C6 C10 121(2) . . ?
C1 C8 H8 120.8 . . ?
C12 C8 C1 118(2) . . ?
C12 C8 H8 120.8 . . ?
C6 C10 H10 121.2 . . ?
C20 C10 C6 118(3) . . ?
C20 C10 H10 121.2 . . ?
C6 C12 F4 122(3) . . ?
C6 C12 C8 125(3) . . ?
C6 C12 F6 110(3) . . ?
C8 C12 F4 111(3) . . ?
C8 C12 F6 119(3) . . ?
N2 C14 H14A 98.7 . . ?
N2 C14 H14B 107.2 . . ?
N2 C14 H14C 121.8 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.4 . . ?
N2 C16 H16A 112.0 . . ?
N2 C16 H16B 121.4 . . ?
N2 C16 H16C 93.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
N2 C18 C5 112(2) . . ?
H18A C18 H18B 107.9 . . ?
C5 C18 H18A 109.2 . . ?
C5 C18 H18B 109.2 . . ?
F1 C20 C1 105(2) . . ?
C10 C20 C1 124(3) . . ?
C10 C20 F1 131(3) . . ?
C10 C20 F8 103(3) . . ?
F8 C20 C1 132(3) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C24 H24A 107.6 . . ?
N1 C24 H24B 111.9 . . ?
N1 C24 H24C 108.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C26 H26A 111.0 . . ?
N1 C26 H26B 110.4 . . ?
N1 C26 H26C 107.0 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C13 H13A 105.2 . . ?
N1 C13 H13B 110.1 . . ?
N1 C13 H13C 113.0 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.4 . . ?
H13B C13 H13C 109.5 . . ?
N1 C7 H7A 112.4 . . ?
N1 C7 H7B 107.4 . . ?
N1 C7 H7C 108.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C15 H15A 111.4 . . ?
N1 C15 H15B 114.3 . . ?
N1 C15 H15C 102.3 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.6 . . ?
C17 C2 H2 120.0 . . ?
C17 C2 C21 120.0 . . ?
C21 C2 H2 120.0 . . ?
C2 C17 H17 120.0 . . ?
C9 C17 C2 120.0 . . ?
C9 C17 H17 120.0 . . ?
C17 C9 C19 120.0 . . ?
C17 C9 F5 110(2) . . ?
C17 C9 F3 119(3) . . ?
C19 C9 F5 127(2) . . ?
C19 C9 F3 103(3) . . ?
C9 C19 H19 120.0 . . ?
C5 C19 C9 120.0 . . ?
C5 C19 H19 120.0 . . ?
C19 C5 C18 107.9(17) . . ?
C19 C5 C21 120.0 . . ?
C21 C5 C18 132.1(17) . . ?
C2 C21 F2 98(2) . . ?
C2 C21 F7 132(3) . . ?
C5 C21 C2 120.0 . . ?
C5 C21 F2 122(3) . . ?
C5 C21 F7 101(3) . . ?
N2 C11 H11A 91.8 . . ?
N2 C11 H11B 135.9 . . ?
N2 C11 H11C 98.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.4 . . ?
H11B C11 H11C 109.5 . . ?
N2 C23 H23A 112.1 . . ?
N2 C23 H23B 120.8 . . ?
N2 C23 H23C 94.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.4 . . ?
N2 C3 H3A 106.8 . . ?
N2 C3 H3B 117.9 . . ?
N2 C3 H3C 103.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C25 H25A 84.9 . . ?
N2 C25 H25B 122.6 . . ?
N2 C25 H25C 117.3 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4B Cl3 0.97 2.93 3.89(2) 167.8 4_556 yes
C8 H8 Cl4 0.93 2.92 3.85(2) 174.0 4_556 yes
C10 H10 F4 0.93 2.51 3.19(4) 130.2 3_655 yes
C14 H14A F7 0.96 2.56 3.05(9) 111.6 . yes
C14 H14C Cl2 0.96 2.95 3.73(6) 139.5 4_566 yes
C16 H16A Cl1 0.96 2.77 3.52(4) 135.1 4_566 yes
C18 H18B Cl4 0.97 2.82 3.56(3) 133.3 1_655 yes
C22 H22C F8 0.96 2.54 3.49(9) 170.9 . yes
C24 H24B Cl2 0.96 2.93 3.68(4) 136.0 . yes
C26 H26C Cl2 0.96 2.91 3.77(4) 150.2 1_655 yes
C13 H13B Cl2 0.96 2.81 3.67(5) 149.4 . yes
C2 H2 Cl3 0.93 2.76 3.60(2) 150.4 3_656 yes
C19 H19 F2 0.93 2.57 3.12(4) 118.6 3_646 yes
C11 H11B F4 0.96 2.60 3.22(5) 122.4 2_565 yes
C23 H23B Cl3 0.96 2.83 3.76(7) 161.1 . yes
C3 H3A Cl1 0.96 2.88 3.68(7) 141.1 4_566 yes
C25 H25C Cl2 0.96 2.62 3.53(5) 157.6 4_566 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C18 C5 C19 101(2) . . . . ?
N2 C18 C5 C21 -79(3) . . . . ?
C1 C8 C12 C6 -4(6) . . . . ?
C1 C8 C12 F4 163(3) . . . . ?
C1 C8 C12 F6 -154(4) . . . . ?
C4 C1 C8 C12 -174(3) . . . . ?
C4 C1 C20 F1 1(4) . . . . ?
C4 C1 C20 C10 178(3) . . . . ?
C4 C1 C20 F8 14(6) . . . . ?
C6 C10 C20 C1 -5(6) . . . . ?
C6 C10 C20 F1 172(4) . . . . ?
C6 C10 C20 F8 163(4) . . . . ?
C8 C1 C4 N1 -88(3) . . . . ?
C8 C1 C20 F1 -178(3) . . . . ?
C8 C1 C20 C10 -1(5) . . . . ?
C8 C1 C20 F8 -165(5) . . . . ?
C10 C6 C12 F4 -167(4) . . . . ?
C10 C6 C12 C8 -2(6) . . . . ?
C10 C6 C12 F6 150(4) . . . . ?
C12 C6 C10 C20 6(6) . . . . ?
C14 N2 C18 C5 41(4) . . . . ?
C16 N2 C18 C5 -143(3) . . . . ?
C18 C5 C21 C2 -180(3) . . . . ?
C18 C5 C21 F2 57(4) . . . . ?
C18 C5 C21 F7 -25(4) . . . . ?
C20 C1 C4 N1 93(3) . . . . ?
C20 C1 C8 C12 5(4) . . . . ?
C22 N1 C4 C1 -86(3) . . . . ?
C24 N1 C4 C1 59(3) . . . . ?
C26 N1 C4 C1 -179(2) . . . . ?
C13 N1 C4 C1 31(3) . . . . ?
C7 N1 C4 C1 -66(3) . . . . ?
C15 N1 C4 C1 151(3) . . . . ?
C2 C17 C9 C19 0.0 . . . . ?
C2 C17 C9 F5 -164(3) . . . . ?
C2 C17 C9 F3 128(4) . . . . ?
C17 C2 C21 C5 0.0 . . . . ?
C17 C2 C21 F2 134(4) . . . . ?
C17 C2 C21 F7 -145(4) . . . . ?
C17 C9 C19 C5 0.0 . . . . ?
C9 C19 C5 C18 180(2) . . . . ?
C9 C19 C5 C21 0.0 . . . . ?
C19 C5 C21 C2 0.0 . . . . ?
C19 C5 C21 F2 -124(4) . . . . ?
C19 C5 C21 F7 154(3) . . . . ?
C21 C2 C17 C9 0.0 . . . . ?
C11 N2 C18 C5 -28(4) . . . . ?
F5 C9 C19 C5 161(4) . . . . ?
F3 C9 C19 C5 -135(4) . . . . ?
C23 N2 C18 C5 -68(5) . . . . ?
C3 N2 C18 C5 -175(4) . . . . ?
C25 N2 C18 C5 99(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(4)
2 0.49(4)

# start Validation Reply Form
_vrf_PLAT341_cu_20230722_14_433k_1_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03571 Ang.  
RESPONSE: This alert is caused by the relatively low quality of diffraction data. 
Despite collecting data multiple times, the results are still not very good.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_cu_20230722_14_302k_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2368923'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl4 Mn), 4(C10 F2 N)'
_chemical_formula_sum            'C40 Cl8 F8 Mn2 N4'
_chemical_formula_weight         1081.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Mn Cl'
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'
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'

_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/c 1'
_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                   27.063(2)
_cell_length_b                   8.6781(3)
_cell_length_c                   25.104(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.085(10)
_cell_angle_gamma                90
_cell_volume                     5295.4(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11547
_cell_measurement_temperature    301.52(10)
_cell_measurement_theta_max      25.0030
_cell_measurement_theta_min      2.2900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47385
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.623
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.52(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  27.22   0.38    1.00    --    4.67 -99.00 -30.00   69
  2  ω    -74.00   4.28   0.38    1.00    --   -5.45 -61.00  84.00  206
  3  ω    -11.00  62.72   0.38    1.00    --   -5.45  38.00   0.00  194
  4  ω    -22.00  66.16   0.38    1.00    --   -5.45  61.00-137.00  232
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039317000
_diffrn_orient_matrix_UB_12      0.0526395000
_diffrn_orient_matrix_UB_13      0.0232070000
_diffrn_orient_matrix_UB_21      0.0274410000
_diffrn_orient_matrix_UB_22      -0.0263256000
_diffrn_orient_matrix_UB_23      0.0160892000
_diffrn_orient_matrix_UB_31      0.0090785000
_diffrn_orient_matrix_UB_32      0.0567045000
_diffrn_orient_matrix_UB_33      -0.0140436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6950
_reflns_number_total             11883
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.770
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11883
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.1807
_refine_ls_R_factor_gt           0.1132
_refine_ls_restrained_S_all      1.027
_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)+(0.1707P)²+16.6405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3012
_refine_ls_wR_factor_ref         0.3378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
;
_atom_sites_solution_hydrogens   .
_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
Mn01 Mn 0.55876(5) 0.74944(15) 0.64714(6) 0.0575(4) Uani 1 1 d . U . . .
Mn02 Mn 0.93881(5) 0.71152(14) 0.58943(6) 0.0585(4) Uani 1 1 d . U . . .
Cl10 Cl 0.56989(8) 0.71058(19) 0.55682(7) 0.0444(4) Uani 1 1 d . U . . .
Cl04 Cl 0.88287(7) 0.49441(18) 0.59349(8) 0.0435(4) Uani 1 1 d . U . . .
Cl05 Cl 0.61298(7) 0.9647(2) 0.70519(9) 0.0483(5) Uani 1 1 d . U . . .
Cl06 Cl 0.46551(7) 0.7942(2) 0.62883(10) 0.0523(5) Uani 1 1 d . U . . .
Cl07 Cl 0.92947(9) 0.7455(2) 0.49103(9) 0.0526(5) Uani 1 1 d . U . . .
Cl08 Cl 0.59052(9) 0.5251(2) 0.70741(10) 0.0611(6) Uani 1 1 d . U . . .
Cl09 Cl 0.91058(11) 0.9446(2) 0.61929(10) 0.0685(7) Uani 1 1 d . U . . .
Cl0A Cl 1.03175(8) 0.6694(3) 0.66048(11) 0.0692(7) Uani 1 1 d . U . . .
N00B N 0.5546(3) -0.2351(7) 0.8454(3) 0.0576(16) Uani 1 1 d . U . . .
N00C N 0.8878(3) 0.2098(8) 0.4607(3) 0.0586(16) Uani 1 1 d . U . . .
F00D F 0.7664(3) -0.0896(9) 0.8732(4) 0.117(2) Uani 1 1 d . U . . .
N00E N 0.9375(3) -0.2884(8) 0.7869(3) 0.0606(17) Uani 1 1 d . U . . .
N00F N 0.6240(3) 0.2073(9) 0.5676(4) 0.0697(19) Uani 1 1 d . U . . .
F00G F 0.6588(3) -0.4149(11) 0.9713(4) 0.130(3) Uani 1 1 d . U . . .
F00H F 0.7862(4) -0.0250(9) 0.3633(4) 0.135(3) Uani 1 1 d . U . . .
F00I F 0.7492(3) 0.1209(13) 0.5614(4) 0.141(3) Uani 1 1 d . U . . .
C00J C 0.6569(4) -0.2929(10) 0.8885(4) 0.062(2) Uani 1 1 d . U . . .
C00K C 0.8354(4) -0.2270(9) 0.7274(5) 0.0611(19) Uani 1 1 d . U . . .
F00L F 0.8326(4) -0.1173(15) 0.8085(4) 0.176(5) Uani 1 1 d . U . . .
C00M C 0.6658(4) 0.0793(10) 0.5974(4) 0.0598(19) Uani 1 1 d . U . . .
F00N F 0.6737(3) 0.3909(12) 0.4258(6) 0.175(4) Uani 1 1 d . U . . .
C00O C 0.7225(4) 0.1353(10) 0.6370(4) 0.0609(19) Uani 1 1 d . U . . .
C00P C 0.6858(4) -0.2110(10) 0.8624(5) 0.068(2) Uani 1 1 d . U . . .
C00Q C 0.8441(4) 0.1264(12) 0.4734(5) 0.073(3) Uani 1 1 d . U . . .
C00R C 0.8931(4) -0.1755(9) 0.7474(4) 0.064(2) Uani 1 1 d . U . . .
C00S C 0.5996(4) -0.3466(10) 0.8501(5) 0.068(2) Uani 1 1 d . U . . .
F00T F 0.7284(4) -0.4104(14) 0.6006(5) 0.175(5) Uani 1 1 d . U . . .
C00U C 0.7859(4) 0.1606(12) 0.4297(5) 0.076(2) Uani 1 1 d . U . . .
C00V C 0.7391(4) -0.1686(13) 0.8989(6) 0.084(3) Uani 1 1 d . U . . .
C00W C 0.7569(5) 0.2711(13) 0.4491(6) 0.093(3) Uani 1 1 d . U . . .
C00X C 0.8085(4) -0.2999(13) 0.6733(5) 0.082(3) Uani 1 1 d . U . . .
C00Y C 0.6844(5) -0.3308(14) 0.9470(5) 0.086(3) Uani 1 1 d . U . . .
C00Z C 0.7547(5) -0.3397(15) 0.6554(7) 0.101(4) Uani 1 1 d . U . . .
C010 C 0.8735(5) 0.3714(11) 0.4436(6) 0.087(3) Uani 1 1 d . U . . .
C011 C 0.7613(4) 0.1508(13) 0.6189(5) 0.082(3) Uani 1 1 d . U . . .
C012 C 0.5603(5) -0.0853(11) 0.8208(6) 0.088(3) Uani 1 1 d . U . . .
C013 C 0.7678(5) -0.2110(15) 0.9578(7) 0.098(3) Uani 1 1 d . U . . .
C014 C 0.5689(5) 0.1232(17) 0.5317(6) 0.110(4) Uani 1 1 d . U . . .
C015 C 0.8948(5) 0.1269(13) 0.4111(5) 0.090(3) Uani 1 1 d . U . . .
C016 C 0.8169(5) 0.1922(14) 0.6564(7) 0.103(3) Uani 1 1 d . U . . .
C017 C 0.9401(4) 0.2011(15) 0.5176(5) 0.090(3) Uani 1 1 d . U . . .
C018 C 0.8075(5) -0.1927(16) 0.7557(6) 0.101(4) Uani 1 1 d . U . . .
C019 C 0.7591(5) 0.0825(15) 0.3783(6) 0.102(3) Uani 1 1 d . U . . .
C01A C 0.7395(5) -0.2922(16) 0.9832(6) 0.101(3) Uani 1 1 d . U . . .
C01B C 0.7365(5) 0.1648(16) 0.6957(5) 0.093(3) Uani 1 1 d . U . . .
C01C C 0.8295(6) 0.2199(16) 0.7145(8) 0.115(4) Uani 1 1 d . U . . .
C01D C 0.6390(5) 0.3013(14) 0.5270(6) 0.098(4) Uani 1 1 d . U . . .
C01E C 0.6185(6) 0.3104(14) 0.6128(6) 0.100(4) Uani 1 1 d . U . . .
C01F C 0.5012(5) -0.3074(13) 0.8027(7) 0.109(4) Uani 1 1 d . U . . .
C01G C 0.7035(5) 0.2901(16) 0.4128(9) 0.128(4) Uani 1 1 d . U . . .
F01H F 0.8034(5) 0.2379(17) 0.7895(5) 0.215(6) Uani 1 1 d . U . . .
C01I C 0.9916(4) -0.2274(13) 0.7962(7) 0.094(3) Uani 1 1 d . U . . .
C01J C 0.9367(6) -0.304(2) 0.8440(6) 0.120(5) Uani 1 1 d . U . . .
C01K C 0.7246(5) -0.3115(17) 0.6836(8) 0.113(4) Uani 1 1 d . U . . .
C01L C 0.9310(6) -0.4402(14) 0.7558(7) 0.133(5) Uani 1 1 d . U . . .
C01M C 0.5539(6) -0.2117(19) 0.9036(6) 0.111(4) Uani 1 1 d . U . . .
C01N C 0.6762(6) 0.211(2) 0.3538(10) 0.155(5) Uani 1 1 d . U . . .
C01O C 0.7881(7) 0.2086(19) 0.7324(7) 0.124(4) Uani 1 1 d . U . . .
C01P C 0.7056(7) 0.1045(19) 0.3392(8) 0.146(5) Uani 1 1 d . U . . .
C01Q C 0.7503(6) -0.234(2) 0.7382(8) 0.123(4) Uani 1 1 d . 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
Mn01 Cl10 2.439(2) . ?
Mn01 Cl05 2.426(2) . ?
Mn01 Cl06 2.390(2) . ?
Mn01 Cl08 2.382(2) . ?
Mn02 Cl04 2.447(2) . ?
Mn02 Cl07 2.388(2) . ?
Mn02 Cl09 2.396(2) . ?
Mn02 Cl0A 2.387(2) . ?
N00B C00S 1.520(11) . ?
N00B C012 1.476(11) . ?
N00B C01F 1.507(13) . ?
N00B C01M 1.483(14) . ?
N00C C00Q 1.536(11) . ?
N00C C010 1.468(12) . ?
N00C C015 1.521(12) . ?
N00C C017 1.507(13) . ?
F00D C00V 1.362(12) . ?
N00E C00R 1.529(11) . ?
N00E C01I 1.474(13) . ?
N00E C01J 1.450(14) . ?
N00E C01L 1.502(13) . ?
N00F C00M 1.525(11) . ?
N00F C014 1.545(14) . ?
N00F C01D 1.493(13) . ?
N00F C01E 1.503(14) . ?
F00G C00Y 1.325(12) . ?
F00H C019 1.339(17) . ?
F00I C011 1.357(13) . ?
C00J C00P 1.411(13) . ?
C00J C00S 1.496(13) . ?
C00J C00Y 1.362(14) . ?
C00K C00R 1.485(12) . ?
C00K C00X 1.380(15) . ?
C00K C018 1.279(14) . ?
F00L C018 1.361(15) . ?
C00M C00O 1.496(12) . ?
F00N C01G 1.324(18) . ?
C00O C011 1.322(14) . ?
C00O C01B 1.375(14) . ?
C00P C00V 1.376(14) . ?
C00Q C00U 1.501(13) . ?
F00T C00Z 1.384(15) . ?
C00U C00W 1.451(17) . ?
C00U C019 1.352(17) . ?
C00V C013 1.383(18) . ?
C00W C01G 1.338(18) . ?
C00X C00Z 1.366(15) . ?
C00Y C01A 1.404(17) . ?
C00Z C01K 1.315(18) . ?
C011 C016 1.426(16) . ?
C013 C01A 1.387(19) . ?
C016 C01C 1.37(2) . ?
C018 C01Q 1.454(18) . ?
C019 C01P 1.359(19) . ?
C01B C01O 1.347(18) . ?
C01C C01O 1.38(2) . ?
C01G C01N 1.50(3) . ?
F01H C01O 1.329(18) . ?
C01K C01Q 1.41(2) . ?
C01N C01P 1.37(3) . ?

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
Cl05 Mn01 Cl10 112.07(8) . . ?
Cl06 Mn01 Cl10 113.29(9) . . ?
Cl06 Mn01 Cl05 107.40(8) . . ?
Cl08 Mn01 Cl10 108.67(8) . . ?
Cl08 Mn01 Cl05 107.08(9) . . ?
Cl08 Mn01 Cl06 108.08(9) . . ?
Cl07 Mn02 Cl04 110.62(8) . . ?
Cl07 Mn02 Cl09 108.43(8) . . ?
Cl09 Mn02 Cl04 110.42(9) . . ?
Cl0A Mn02 Cl04 108.59(8) . . ?
Cl0A Mn02 Cl07 112.91(10) . . ?
Cl0A Mn02 Cl09 105.77(11) . . ?
C012 N00B C00S 111.4(7) . . ?
C012 N00B C01F 108.3(9) . . ?
C012 N00B C01M 109.9(9) . . ?
C01F N00B C00S 106.0(7) . . ?
C01M N00B C00S 111.6(8) . . ?
C01M N00B C01F 109.6(10) . . ?
C010 N00C C00Q 112.5(7) . . ?
C010 N00C C015 108.9(8) . . ?
C010 N00C C017 110.0(8) . . ?
C015 N00C C00Q 109.4(8) . . ?
C017 N00C C00Q 105.5(7) . . ?
C017 N00C C015 110.5(8) . . ?
C01I N00E C00R 108.3(7) . . ?
C01I N00E C01L 106.2(10) . . ?
C01J N00E C00R 110.5(8) . . ?
C01J N00E C01I 108.8(10) . . ?
C01J N00E C01L 112.6(11) . . ?
C01L N00E C00R 110.2(8) . . ?
C00M N00F C014 105.0(8) . . ?
C01D N00F C00M 111.5(8) . . ?
C01D N00F C014 110.0(9) . . ?
C01D N00F C01E 109.7(9) . . ?
C01E N00F C00M 111.2(8) . . ?
C01E N00F C014 109.3(9) . . ?
C00P C00J C00S 119.1(9) . . ?
C00Y C00J C00P 118.1(9) . . ?
C00Y C00J C00S 122.6(9) . . ?
C00X C00K C00R 119.5(9) . . ?
C018 C00K C00R 122.2(10) . . ?
C018 C00K C00X 117.9(10) . . ?
C00O C00M N00F 114.3(7) . . ?
C011 C00O C00M 122.9(9) . . ?
C011 C00O C01B 117.6(10) . . ?
C01B C00O C00M 119.4(9) . . ?
C00V C00P C00J 117.2(10) . . ?
C00U C00Q N00C 114.4(7) . . ?
C00K C00R N00E 115.9(7) . . ?
C00J C00S N00B 114.9(7) . . ?
C00W C00U C00Q 115.7(11) . . ?
C019 C00U C00Q 123.3(11) . . ?
C019 C00U C00W 120.6(11) . . ?
F00D C00V C00P 116.6(11) . . ?
F00D C00V C013 118.2(11) . . ?
C00P C00V C013 124.9(11) . . ?
C01G C00W C00U 115.8(15) . . ?
C00Z C00X C00K 117.7(11) . . ?
F00G C00Y C00J 118.8(10) . . ?
F00G C00Y C01A 117.0(11) . . ?
C00J C00Y C01A 124.2(11) . . ?
C00X C00Z F00T 116.5(12) . . ?
C01K C00Z F00T 116.6(12) . . ?
C01K C00Z C00X 126.8(13) . . ?
F00I C011 C016 116.3(11) . . ?
C00O C011 F00I 119.2(10) . . ?
C00O C011 C016 124.4(12) . . ?
C01A C013 C00V 117.5(11) . . ?
C01C C016 C011 116.4(13) . . ?
C00K C018 F00L 119.3(11) . . ?
C00K C018 C01Q 125.8(13) . . ?
F00L C018 C01Q 114.8(11) . . ?
F00H C019 C00U 119.2(11) . . ?
F00H C019 C01P 115.8(15) . . ?
C01P C019 C00U 125.0(16) . . ?
C013 C01A C00Y 117.8(12) . . ?
C01O C01B C00O 120.0(13) . . ?
C016 C01C C01O 118.6(13) . . ?
F00N C01G C00W 120.5(19) . . ?
F00N C01G C01N 117.1(14) . . ?
C00W C01G C01N 122.1(16) . . ?
C00Z C01K C01Q 117.0(12) . . ?
C01P C01N C01G 118.7(13) . . ?
C01B C01O C01C 122.8(15) . . ?
F01H C01O C01B 122.1(17) . . ?
F01H C01O C01C 115.0(14) . . ?
C019 C01P C01N 117.4(17) . . ?
C01K C01Q C018 114.6(12) . . ?

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
N00C C00Q C00U C00W -101.1(11) . . . . ?
N00C C00Q C00U C019 86.3(13) . . . . ?
F00D C00V C013 C01A -179.6(11) . . . . ?
N00F C00M C00O C011 -94.8(11) . . . . ?
N00F C00M C00O C01B 88.8(11) . . . . ?
F00G C00Y C01A C013 176.8(12) . . . . ?
F00H C019 C01P C01N 178.4(14) . . . . ?
F00I C011 C016 C01C -179.0(12) . . . . ?
C00J C00P C00V F00D -179.9(9) . . . . ?
C00J C00P C00V C013 5.6(16) . . . . ?
C00J C00Y C01A C013 0(2) . . . . ?
C00K C00X C00Z F00T 179.0(12) . . . . ?
C00K C00X C00Z C01K 2(2) . . . . ?
C00K C018 C01Q C01K -3(3) . . . . ?
F00L C018 C01Q C01K 180.0(15) . . . . ?
C00M C00O C011 F00I 2.7(16) . . . . ?
C00M C00O C011 C016 -174.9(10) . . . . ?
C00M C00O C01B C01O 177.0(12) . . . . ?
F00N C01G C01N C01P -179.1(13) . . . . ?
C00O C011 C016 C01C -1.3(19) . . . . ?
C00O C01B C01O C01C -3(2) . . . . ?
C00O C01B C01O F01H -179.8(14) . . . . ?
C00P C00J C00S N00B -92.0(10) . . . . ?
C00P C00J C00Y F00G -176.4(10) . . . . ?
C00P C00J C00Y C01A 0.7(18) . . . . ?
C00P C00V C013 C01A -5.2(19) . . . . ?
C00Q C00U C00W C01G -173.5(9) . . . . ?
C00Q C00U C019 F00H -3.9(17) . . . . ?
C00Q C00U C019 C01P 176.4(12) . . . . ?
C00R C00K C00X C00Z -177.3(10) . . . . ?
C00R C00K C018 F00L -5(2) . . . . ?
C00R C00K C018 C01Q 177.6(13) . . . . ?
C00S C00J C00P C00V -177.7(9) . . . . ?
C00S C00J C00Y F00G -2.0(17) . . . . ?
C00S C00J C00Y C01A 175.1(11) . . . . ?
F00T C00Z C01K C01Q -177.3(15) . . . . ?
C00U C00W C01G F00N -178.5(10) . . . . ?
C00U C00W C01G C01N -4.5(18) . . . . ?
C00U C019 C01P C01N -2(2) . . . . ?
C00V C013 C01A C00Y 2(2) . . . . ?
C00W C00U C019 F00H -176.2(10) . . . . ?
C00W C00U C019 C01P 4.1(19) . . . . ?
C00W C01G C01N C01P 7(2) . . . . ?
C00X C00K C00R N00E -94.0(11) . . . . ?
C00X C00K C018 F00L -178.3(13) . . . . ?
C00X C00K C018 C01Q 5(2) . . . . ?
C00X C00Z C01K C01Q -1(3) . . . . ?
C00Y C00J C00P C00V -3.1(14) . . . . ?
C00Y C00J C00S N00B 93.7(12) . . . . ?
C00Z C01K C01Q C018 1(2) . . . . ?
C010 N00C C00Q C00U 42.8(13) . . . . ?
C011 C00O C01B C01O 0.4(19) . . . . ?
C011 C016 C01C C01O -1(2) . . . . ?
C012 N00B C00S C00J 59.5(11) . . . . ?
C014 N00F C00M C00O -177.6(9) . . . . ?
C015 N00C C00Q C00U -78.4(11) . . . . ?
C016 C01C C01O C01B 3(3) . . . . ?
C016 C01C C01O F01H -179.7(14) . . . . ?
C017 N00C C00Q C00U 162.8(9) . . . . ?
C018 C00K C00R N00E 93.3(13) . . . . ?
C018 C00K C00X C00Z -4.2(17) . . . . ?
C019 C00U C00W C01G -0.6(15) . . . . ?
C01B C00O C011 F00I 179.2(11) . . . . ?
C01B C00O C011 C016 1.6(18) . . . . ?
C01D N00F C00M C00O 63.2(11) . . . . ?
C01E N00F C00M C00O -59.6(11) . . . . ?
C01F N00B C00S C00J 177.1(9) . . . . ?
C01G C01N C01P C019 -3(2) . . . . ?
C01I N00E C00R C00K 173.2(9) . . . . ?
C01J N00E C00R C00K -67.8(12) . . . . ?
C01L N00E C00R C00K 57.3(13) . . . . ?
C01M N00B C00S C00J -63.7(11) . . . . ?

_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 2.457
_oxdiff_exptl_absorpt_empirical_full_min 0.326

# start Validation Reply Form
_vrf_PLAT341_cu_20230722_14_302k_1_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01932 Ang.  
RESPONSE: This alert is caused by the relatively low quality of diffraction data. 
Despite collecting data multiple times, the results are still not very good.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_cu_20230722_11_300k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2368924'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C10 H14 F2 N)'
_chemical_formula_sum            'C20 H28 Br4 F4 Mn N2'
_chemical_formula_weight         747.02
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   27.665(9)
_cell_length_b                   8.864(3)
_cell_length_c                   25.542(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.083(13)
_cell_angle_gamma                90
_cell_volume                     5626(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      67.27
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.801
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4391
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1612 before and 0.0939 after correction.
The Ratio of minimum to maximum transmission is 0.5831.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            62398
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.586
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                7648
_reflns_number_total             10301
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.169
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         10301
_refine_ls_number_restraints     661
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2050P)²+30.5300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3457
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8607(9)
 0.1393(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 F8-C31 \\sim F2-C31 \\sim F12-C10 \\sim F9-C10 \\sim F7-C17 \\sim F5-C17 \\sim
F4-C23 \\sim F11-C23 \\sim F13-
 C41 \\sim F14-C27 \\sim F10-C35 \\sim F3-C35
 with sigma of 0.02
 C29-C31 \\sim C43-C31 \\sim C29-C9 \\sim C43-C21 \\sim C9-C10 \\sim C21-C10
\\sim C11-C26 \\sim C13-C26 ~
 C11-C41 \\sim C13-C27 \\sim C41-C5 \\sim C27-C25 \\sim C5-C33 \\sim C33-C25
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C21 \\sim N1 \\sim C4 \\sim C12 \\sim C40 \\sim C2 \\sim C14 \\sim C24 \\sim
C31 \\sim C10 \\sim C29 \\sim F2 \\sim C43 \\sim F8 \\sim F12 \\sim C9 \\sim
F9: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C7 \\sim F6 \\sim C19 \\sim C18 \\sim C45 \\sim C3 \\sim C32 \\sim C17 \\sim N3
\\sim F7 \\sim F5 \\sim C28 \\sim C38 \\sim C42: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C5 \\sim N2 \\sim C8 \\sim C22 \\sim C15 \\sim C37 \\sim C26 \\sim C13 \\sim
C35 \\sim C11 \\sim C27 \\sim F10 \\sim C33 \\sim F3 \\sim C41 \\sim C25 \\sim
F14 \\sim F13: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C6 \\sim F1 \\sim C20 \\sim C39 \\sim C1 \\sim C30 \\sim C16 \\sim C23 \\sim N4
\\sim F4 \\sim F11 \\sim C34 \\sim C36 \\sim C44: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
5. Others
 Sof(F4)=Sof(F8)=Sof(F10)=Sof(F12)=Sof(F14)=Sof(F7)=Sof(C25)=Sof(H25)=Sof(C13)=
 Sof(H13)=Sof(C27)=Sof(C29)=Sof(H29)=Sof(H33A)=Sof(C9)=Sof(H9)=1-FVAR(1)
 Sof(H33)=Sof(F2)=Sof(F9)=Sof(F5)=Sof(F11)=Sof(F3)=Sof(F13)=Sof(C5)=Sof(H5)=
 Sof(C41)=Sof(C21)=Sof(H21)=Sof(C43)=Sof(H43)=Sof(C11)=Sof(H11)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C16(H16A,H16B), C7(H7A,H7B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C24(H24), C30(H30), C32(H32), C3(H3), C25(H25), C13(H13),
 C29(H29), C33(H33A), C33(H33), C9(H9), C39(H39), C5(H5), C21(H21), C43(H43),
 C11(H11)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C15(H15A,H15B,H15C), C2(H2A,H2B,H2C),
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.42745(3) -0.25403(11) 0.48738(3) 0.0654(2) Uani 1 1 d . . . . .
Br4 Br 0.09151(4) -0.48344(11) 0.70790(3) 0.0680(2) Uani 1 1 d . . . . .
Br6 Br -0.03655(3) -0.21183(11) 0.62824(4) 0.0675(2) Uani 1 1 d . . . . .
Br8 Br 0.11300(3) -0.03255(11) 0.70598(3) 0.0669(2) Uani 1 1 d . . . . .
Br2 Br 0.38248(4) -0.50847(11) 0.59370(3) 0.0692(2) Uani 1 1 d . . . . .
Br5 Br 0.07031(4) -0.28451(13) 0.55568(3) 0.0772(3) Uani 1 1 d . . . . .
Br3 Br 0.53293(4) -0.32758(13) 0.66098(5) 0.0808(3) Uani 1 1 d . . . . .
Br7 Br 0.40748(4) -0.05081(11) 0.61840(4) 0.0816(3) Uani 1 1 d . . . . .
Mn1 Mn 0.43713(4) -0.28829(14) 0.58816(4) 0.0508(3) Uani 1 1 d . . . . .
Mn2 Mn 0.05906(4) -0.25141(15) 0.64642(5) 0.0526(3) Uani 1 1 d . . . . .
N1 N 0.4368(3) -0.2906(8) 0.7870(2) 0.0615(15) Uani 1 1 d . U . . .
F1 F 0.1586(3) -0.4157(9) 0.9710(3) 0.120(2) Uani 1 1 d . U . . .
N4 N 0.0565(2) -0.2405(8) 0.8463(2) 0.0542(16) Uani 1 1 d . U . . .
F4 F 0.2604(3) -0.1049(12) 0.8680(3) 0.089(4) Uani 0.484(5) 1 d D U P A 2
N2 N 0.3840(2) -0.7120(8) 0.9577(2) 0.0577(14) Uani 1 1 d . U . . .
F6 F 0.2503(3) 0.1264(11) 0.5636(3) 0.109(2) Uani 1 1 d . U . . .
N3 N 0.1259(3) 0.2116(9) 0.5676(3) 0.0680(16) Uani 1 1 d . U . . .
C1 C 0.1587(3) -0.2975(9) 0.8907(3) 0.059(2) Uani 1 1 d . U . . .
C4 C 0.3938(3) -0.1821(10) 0.7499(3) 0.0629(16) Uani 1 1 d . U . . .
H4A H 0.399103 -0.159657 0.715584 0.076 Uiso 1 1 calc R U . . .
H4B H 0.398921 -0.088751 0.771500 0.076 Uiso 1 1 calc R U . . .
F8 F 0.3358(5) -0.1584(17) 0.8193(3) 0.101(3) Uani 0.484(5) 1 d D U P A 2
C6 C 0.1873(3) -0.2149(11) 0.8669(4) 0.066(2) Uani 1 1 d . U . . .
H6 H 0.170449 -0.183735 0.828262 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3424(3) -0.6348(10) 0.9733(3) 0.0593(16) Uani 1 1 d . U . . .
H8A H 0.348060 -0.668445 1.011720 0.071 Uiso 1 1 calc R U . . .
H8B H 0.348593 -0.526749 0.975379 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2552(2) -0.3436(9) 0.66007(19) 0.0963(18) Uani 1 1 d D U . . .
F10 F 0.2803(3) -0.4976(11) 0.8562(4) 0.100(4) Uani 0.484(5) 1 d D U P A 2
C12 C 0.4899(4) -0.2266(13) 0.7949(5) 0.082(3) Uani 1 1 d . U . . .
H12A H 0.489181 -0.210203 0.757439 0.123 Uiso 1 1 calc R U . . .
H12B H 0.518171 -0.296274 0.816845 0.123 Uiso 1 1 calc R U . . .
H12C H 0.496218 -0.132569 0.815510 0.123 Uiso 1 1 calc R U . . .
C14 C 0.3366(3) -0.2317(12) 0.7300(4) 0.0707(16) Uani 1 1 d . U . . .
C16 C 0.1025(3) -0.3499(10) 0.8521(3) 0.061(2) Uani 1 1 d . U . . .
H16A H 0.096705 -0.445489 0.866972 0.073 Uiso 1 1 calc R U . . .
H16B H 0.099735 -0.368269 0.813457 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3139(4) 0.1942(15) 0.6569(5) 0.093(2) Uani 1 1 d . U . . .
H18 H 0.340004 0.204828 0.643567 0.111 Uiso 1 1 calc R U . . .
F12 F 0.2320(6) -0.4500(11) 0.6177(4) 0.118(4) Uani 0.484(5) 1 d D U P A 2
C20 C 0.1835(4) -0.3378(13) 0.9475(4) 0.082(3) Uani 1 1 d . U . . .
C22 C 0.3694(4) -0.8732(10) 0.9413(4) 0.073(2) Uani 1 1 d . U . . .
H22A H 0.363809 -0.922984 0.971556 0.109 Uiso 1 1 calc R U . . .
H22B H 0.397978 -0.922213 0.936232 0.109 Uiso 1 1 calc R U . . .
H22C H 0.336919 -0.877943 0.905474 0.109 Uiso 1 1 calc R U . . .
C24 C 0.3092(4) -0.3036(14) 0.6790(5) 0.086(2) Uani 1 1 d . U . . .
H24 H 0.326424 -0.327055 0.655959 0.103 Uiso 1 1 calc R U . . .
C26 C 0.2851(2) -0.6650(8) 0.9311(3) 0.0737(15) Uani 1 1 d D U . . .
C28 C 0.0740(4) 0.1344(15) 0.5315(5) 0.096(3) Uani 1 1 d . U . . .
H28A H 0.062460 0.079526 0.556351 0.143 Uiso 1 1 calc R U . . .
H28B H 0.078815 0.065719 0.505055 0.143 Uiso 1 1 calc R U . . .
H28C H 0.047287 0.208102 0.509653 0.143 Uiso 1 1 calc R U . . .
C30 C 0.2655(5) -0.2120(15) 0.9565(6) 0.099(4) Uani 1 1 d . U . . .
H30 H 0.301043 -0.182638 0.978760 0.119 Uiso 1 1 calc R U . . .
C32 C 0.2351(5) 0.1580(14) 0.6931(4) 0.087(2) Uani 1 1 d . U . . .
H32 H 0.209401 0.143000 0.706774 0.104 Uiso 1 1 calc R U . . .
F14 F 0.1820(3) -0.9153(10) 0.9412(4) 0.090(3) Uani 0.484(5) 1 d D U P A 2
C34 C 0.0553(4) -0.2247(16) 0.9031(4) 0.096(4) Uani 1 1 d . U . . .
H34A H 0.053091 -0.322770 0.917864 0.143 Uiso 1 1 calc R U . . .
H34B H 0.024574 -0.165887 0.898529 0.143 Uiso 1 1 calc R U . . .
H34C H 0.087560 -0.175147 0.930045 0.143 Uiso 1 1 calc R U . . .
C36 C 0.0624(3) -0.0915(11) 0.8232(4) 0.077(3) Uani 1 1 d . U . . .
H36A H 0.095012 -0.044089 0.850398 0.116 Uiso 1 1 calc R U . . .
H36B H 0.032231 -0.028782 0.817516 0.116 Uiso 1 1 calc R U . . .
H36C H 0.063871 -0.105266 0.786593 0.116 Uiso 1 1 calc R U . . .
C38 C 0.1203(5) 0.3066(14) 0.6119(4) 0.089(3) Uani 1 1 d . U . . .
H38A H 0.088600 0.368017 0.593640 0.133 Uiso 1 1 calc R U . . .
H38B H 0.151322 0.370272 0.630099 0.133 Uiso 1 1 calc R U . . .
H38C H 0.117175 0.243501 0.640818 0.133 Uiso 1 1 calc R U . . .
C40 C 0.4366(5) -0.3116(16) 0.8438(4) 0.097(4) Uani 1 1 d . U . . .
H40A H 0.416961 -0.230885 0.850561 0.146 Uiso 1 1 calc R U . . .
H40B H 0.472981 -0.311633 0.873807 0.146 Uiso 1 1 calc R U . . .
H40C H 0.419838 -0.406119 0.844135 0.146 Uiso 1 1 calc R U . . .
C42 C 0.1410(4) 0.3043(12) 0.5289(4) 0.082(3) Uani 1 1 d . U . . .
H42A H 0.142934 0.241386 0.499281 0.124 Uiso 1 1 calc R U . . .
H42B H 0.175348 0.350477 0.551315 0.124 Uiso 1 1 calc R U . . .
H42C H 0.114342 0.381339 0.510850 0.124 Uiso 1 1 calc R U . . .
C44 C 0.0049(4) -0.3074(13) 0.8022(6) 0.087(4) Uani 1 1 d . U . . .
H44A H 0.007061 -0.321701 0.766066 0.131 Uiso 1 1 calc R U . . .
H44B H -0.024376 -0.240516 0.796238 0.131 Uiso 1 1 calc R U . . .
H44C H -0.001093 -0.402919 0.816124 0.131 Uiso 1 1 calc R U . . .
C45 C 0.2227(3) 0.1370(12) 0.6379(3) 0.0681(16) Uani 1 1 d . U . . .
C23 C 0.2408(2) -0.1796(9) 0.9012(3) 0.075(3) Uani 1 1 d D U . . .
C3 C 0.3257(5) 0.2192(16) 0.7123(6) 0.102(2) Uani 1 1 d . U . . .
H3 H 0.360502 0.247649 0.737958 0.122 Uiso 1 1 calc R U . . .
F7 F 0.2991(6) 0.183(2) 0.7892(3) 0.121(4) Uani 0.484(5) 1 d D U P A 2
C25 C 0.1805(4) -0.7158(10) 0.8702(3) 0.0932(19) Uani 0.484(5) 1 d D U P A 2
H25 H 0.143128 -0.719644 0.851909 0.112 Uiso 0.484(5) 1 calc R U P A 2
C13 C 0.2594(2) -0.7746(11) 0.9499(5) 0.0819(19) Uani 0.484(5) 1 d D U P A 2
H13 H 0.279773 -0.825793 0.984431 0.098 Uiso 0.484(5) 1 calc R U P A 2
C27 C 0.2046(3) -0.8106(9) 0.9192(3) 0.0888(16) Uani 0.484(5) 1 d D U P A 2
C7 C 0.1666(3) 0.0858(11) 0.5958(3) 0.0626(17) Uani 1 1 d . U . . .
H7A H 0.152925 0.019889 0.616576 0.075 Uiso 1 1 calc R U . . .
H7B H 0.169258 0.026738 0.565260 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2530(3) -0.2126(15) 0.7375(4) 0.0900(19) Uani 0.484(5) 1 d D U P A 2
H29 H 0.234824 -0.173138 0.757584 0.108 Uiso 0.484(5) 1 calc R U P A 2
C15 C 0.3891(4) -0.6331(12) 0.9095(3) 0.077(2) Uani 1 1 d . U . . .
H15A H 0.354039 -0.618397 0.877897 0.115 Uiso 1 1 calc R U . . .
H15B H 0.410655 -0.692519 0.896381 0.115 Uiso 1 1 calc R U . . .
H15C H 0.405989 -0.536896 0.922959 0.115 Uiso 1 1 calc R U . . .
C31 C 0.3089(2) -0.1923(9) 0.7615(3) 0.0871(17) Uani 1 1 d D U . . .
C2 C 0.4292(5) -0.4393(12) 0.7576(5) 0.101(4) Uani 1 1 d . U . . .
H2A H 0.397789 -0.487669 0.756700 0.152 Uiso 1 1 calc R U . . .
H2B H 0.460165 -0.501458 0.778526 0.152 Uiso 1 1 calc R U . . .
H2C H 0.424649 -0.424812 0.718419 0.152 Uiso 1 1 calc R U . . .
C33 C 0.2031(3) -0.6163(8) 0.8441(3) 0.101(2) Uani 1 1 d D U . . .
H33A H 0.184643 -0.574184 0.807222 0.121 Uiso 0.484(5) 1 calc R U P A 2
H33 H 0.186657 -0.550255 0.812948 0.121 Uiso 0.516(5) 1 calc R U P A 1
C17 C 0.2882(5) 0.2040(13) 0.7321(2) 0.105(2) Uani 1 1 d D U . . .
C35 C 0.2574(3) -0.5896(8) 0.8816(3) 0.089(2) Uani 1 1 d D U . . .
C9 C 0.2228(3) -0.2885(13) 0.6851(3) 0.0928(19) Uani 0.484(5) 1 d D U P A 2
H9 H 0.185658 -0.300815 0.668860 0.111 Uiso 0.484(5) 1 calc R U P A 2
C37 C 0.4365(4) -0.7008(15) 1.0085(5) 0.089(3) Uani 1 1 d . U . . .
H37A H 0.455117 -0.612995 1.004748 0.134 Uiso 1 1 calc R U . . .
H37B H 0.457393 -0.789177 1.010694 0.134 Uiso 1 1 calc R U . . .
H37C H 0.431516 -0.692757 1.043246 0.134 Uiso 1 1 calc R U . . .
C19 C 0.2599(4) 0.1505(14) 0.6177(4) 0.0814(19) Uani 1 1 d . U . . .
C39 C 0.2363(5) -0.2952(18) 0.9827(5) 0.107(4) Uani 1 1 d . U . . .
H39 H 0.252661 -0.319341 1.022123 0.128 Uiso 1 1 calc R U . . .
F2 F 0.3332(5) -0.0874(10) 0.8043(4) 0.095(3) Uani 0.516(5) 1 d D U P A 1
F9 F 0.2290(6) -0.3704(18) 0.6010(3) 0.117(4) Uani 0.516(5) 1 d D U P A 1
F5 F 0.2986(6) 0.2680(14) 0.7846(3) 0.125(4) Uani 0.516(5) 1 d D U P A 1
F11 F 0.2707(3) -0.0850(12) 0.8852(4) 0.112(5) Uani 0.516(5) 1 d D U P A 1
F3 F 0.2844(4) -0.4689(9) 0.8740(4) 0.096(3) Uani 0.516(5) 1 d D U P A 1
F13 F 0.1701(3) -0.8881(11) 0.9152(5) 0.105(3) Uani 0.516(5) 1 d D U P A 1
C5 C 0.1715(4) -0.7325(10) 0.8491(3) 0.0954(19) Uani 0.516(5) 1 d D U P A 1
H5 H 0.138095 -0.766261 0.821644 0.114 Uiso 0.516(5) 1 calc R U P A 1
C41 C 0.2022(3) -0.7857(11) 0.9057(3) 0.0887(16) Uani 0.516(5) 1 d D U P A 1
C21 C 0.2359(4) -0.3424(15) 0.7024(2) 0.0947(19) Uani 0.516(5) 1 d D U P A 1
H21 H 0.205684 -0.399652 0.696066 0.114 Uiso 0.516(5) 1 calc R U P A 1
C43 C 0.2603(3) -0.2585(12) 0.7539(4) 0.0911(19) Uani 0.516(5) 1 d D U P A 1
H43 H 0.245773 -0.247832 0.780306 0.109 Uiso 0.516(5) 1 calc R U P A 1
C11 C 0.2561(3) -0.7712(12) 0.9468(5) 0.0819(19) Uani 0.516(5) 1 d D U P A 1
H11 H 0.271207 -0.826664 0.981180 0.098 Uiso 0.516(5) 1 calc R U P 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
Br1 Mn1 2.4868(15) . ?
Br4 Mn2 2.5024(16) . ?
Br6 Mn2 2.5011(17) . ?
Br8 Mn2 2.5117(16) . ?
Br2 Mn1 2.5107(17) . ?
Br5 Mn2 2.4879(16) . ?
Br3 Mn1 2.5041(15) . ?
Br7 Mn1 2.5015(17) . ?
N1 C4 1.499(10) . ?
N1 C12 1.503(13) . ?
N1 C40 1.463(14) . ?
N1 C2 1.486(13) . ?
F1 C20 1.294(14) . ?
N4 C16 1.554(11) . ?
N4 C34 1.472(12) . ?
N4 C36 1.486(12) . ?
N4 C44 1.498(11) . ?
F4 C23 1.363(10) . ?
N2 C8 1.534(11) . ?
N2 C22 1.494(12) . ?
N2 C15 1.475(12) . ?
N2 C37 1.466(10) . ?
F6 C19 1.305(13) . ?
N3 C28 1.489(12) . ?
N3 C38 1.473(15) . ?
N3 C42 1.480(13) . ?
N3 C7 1.522(11) . ?
C1 C6 1.397(13) . ?
C1 C16 1.502(10) . ?
C1 C20 1.353(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C14 1.500(12) . ?
F8 C31 1.363(8) . ?
C6 H6 0.9300 . ?
C6 C23 1.385(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C26 1.499(8) . ?
C10 F12 1.364(10) . ?
C10 C24 1.399(13) . ?
C10 C9 1.397(10) . ?
C10 F9 1.376(8) . ?
C10 C21 1.400(9) . ?
F10 C35 1.360(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C24 1.345(14) . ?
C14 C31 1.377(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C3 1.32(2) . ?
C18 C19 1.438(13) . ?
C20 C39 1.388(16) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24 0.9300 . ?
C26 C13 1.406(10) . ?
C26 C35 1.335(9) . ?
C26 C11 1.404(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C23 1.302(14) . ?
C30 C39 1.46(2) . ?
C32 H32 0.9300 . ?
C32 C45 1.308(14) . ?
C32 C17 1.425(15) . ?
F14 C27 1.371(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C7 1.517(11) . ?
C45 C19 1.346(15) . ?
C23 F11 1.362(10) . ?
C3 H3 0.9300 . ?
C3 C17 1.34(2) . ?
F7 C17 1.367(9) . ?
C25 H25 0.9300 . ?
C25 C27 1.408(9) . ?
C25 C33 1.407(10) . ?
C13 H13 0.9300 . ?
C13 C27 1.403(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C29 H29 0.9300 . ?
C29 C31 1.404(8) . ?
C29 C9 1.399(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C31 F2 1.365(9) . ?
C31 C43 1.400(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C33 H33A 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.401(9) . ?
C33 C5 1.394(10) . ?
C17 F5 1.365(10) . ?
C35 F3 1.367(10) . ?
C9 H9 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39 0.9300 . ?
F13 C41 1.364(11) . ?
C5 H5 0.9300 . ?
C5 C41 1.396(9) . ?
C41 C11 1.402(8) . ?
C21 H21 0.9300 . ?
C21 C43 1.399(10) . ?
C43 H43 0.9300 . ?
C11 H11 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
Br1 Mn1 Br2 111.09(5) . . ?
Br1 Mn1 Br3 112.52(6) . . ?
Br1 Mn1 Br7 108.43(5) . . ?
Br3 Mn1 Br2 108.48(6) . . ?
Br7 Mn1 Br2 110.45(6) . . ?
Br7 Mn1 Br3 105.74(5) . . ?
Br4 Mn2 Br8 107.52(5) . . ?
Br6 Mn2 Br4 106.86(6) . . ?
Br6 Mn2 Br8 107.59(6) . . ?
Br5 Mn2 Br4 109.29(6) . . ?
Br5 Mn2 Br6 113.51(5) . . ?
Br5 Mn2 Br8 111.78(6) . . ?
C4 N1 C12 107.4(7) . . ?
C40 N1 C4 111.2(8) . . ?
C40 N1 C12 110.1(8) . . ?
C40 N1 C2 109.1(9) . . ?
C2 N1 C4 110.6(6) . . ?
C2 N1 C12 108.4(9) . . ?
C34 N4 C16 109.7(6) . . ?
C34 N4 C36 111.2(8) . . ?
C34 N4 C44 110.6(8) . . ?
C36 N4 C16 111.3(7) . . ?
C36 N4 C44 106.8(7) . . ?
C44 N4 C16 107.1(7) . . ?
C22 N2 C8 111.0(7) . . ?
C15 N2 C8 111.3(7) . . ?
C15 N2 C22 109.5(7) . . ?
C37 N2 C8 107.7(7) . . ?
C37 N2 C22 110.7(7) . . ?
C37 N2 C15 106.5(8) . . ?
C28 N3 C7 105.5(8) . . ?
C38 N3 C28 109.9(9) . . ?
C38 N3 C42 110.6(8) . . ?
C38 N3 C7 111.1(7) . . ?
C42 N3 C28 108.6(7) . . ?
C42 N3 C7 110.9(8) . . ?
C6 C1 C16 119.9(7) . . ?
C20 C1 C6 119.0(8) . . ?
C20 C1 C16 120.9(9) . . ?
N1 C4 H4A 108.1 . . ?
N1 C4 H4B 108.1 . . ?
N1 C4 C14 116.8(8) . . ?
H4A C4 H4B 107.3 . . ?
C14 C4 H4A 108.1 . . ?
C14 C4 H4B 108.1 . . ?
C1 C6 H6 120.1 . . ?
C23 C6 C1 119.8(7) . . ?
C23 C6 H6 120.1 . . ?
N2 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C26 C8 N2 114.2(6) . . ?
C26 C8 H8A 108.7 . . ?
C26 C8 H8B 108.7 . . ?
F12 C10 C24 120.5(10) . . ?
F12 C10 C9 115.6(10) . . ?
C24 C10 C21 116.2(7) . . ?
C9 C10 C24 123.7(8) . . ?
F9 C10 C24 113.0(9) . . ?
F9 C10 C21 130.7(9) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C14 C4 121.9(10) . . ?
C24 C14 C31 117.6(9) . . ?
C31 C14 C4 120.2(7) . . ?
N4 C16 H16A 108.3 . . ?
N4 C16 H16B 108.3 . . ?
C1 C16 N4 115.9(7) . . ?
C1 C16 H16A 108.3 . . ?
C1 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C3 C18 H18 120.5 . . ?
C3 C18 C19 118.9(13) . . ?
C19 C18 H18 120.5 . . ?
F1 C20 C1 121.0(9) . . ?
F1 C20 C39 117.9(9) . . ?
C1 C20 C39 121.1(11) . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C24 H24 119.4 . . ?
C14 C24 C10 121.2(11) . . ?
C14 C24 H24 119.4 . . ?
C13 C26 C8 114.3(6) . . ?
C35 C26 C8 125.2(7) . . ?
C35 C26 C13 120.2(6) . . ?
C35 C26 C11 116.4(6) . . ?
C11 C26 C8 118.1(6) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C30 H30 120.8 . . ?
C23 C30 C39 118.5(10) . . ?
C39 C30 H30 120.8 . . ?
C45 C32 H32 120.1 . . ?
C45 C32 C17 119.7(12) . . ?
C17 C32 H32 120.1 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C44 H44A 109.5 . . ?
N4 C44 H44B 109.5 . . ?
N4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C45 C7 120.6(10) . . ?
C32 C45 C19 121.2(9) . . ?
C19 C45 C7 118.1(8) . . ?
F4 C23 C6 108.8(6) . . ?
C30 C23 F4 128.3(8) . . ?
C30 C23 C6 122.8(9) . . ?
C30 C23 F11 111.3(8) . . ?
F11 C23 C6 124.8(7) . . ?
C18 C3 H3 119.5 . . ?
C18 C3 C17 121.0(11) . . ?
C17 C3 H3 119.5 . . ?
C27 C25 H25 114.4 . . ?
C33 C25 H25 114.4 . . ?
C33 C25 C27 131.3(8) . . ?
C26 C13 H13 118.3 . . ?
C27 C13 C26 123.4(8) . . ?
C27 C13 H13 118.3 . . ?
F14 C27 C25 130.2(7) . . ?
F14 C27 C13 120.0(7) . . ?
C13 C27 C25 109.5(8) . . ?
N3 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
C45 C7 N3 115.4(8) . . ?
C45 C7 H7A 108.4 . . ?
C45 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C31 C29 H29 118.0 . . ?
C9 C29 H29 118.0 . . ?
C9 C29 C31 124.0(9) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F8 C31 C14 120.6(7) . . ?
F8 C31 C29 118.3(9) . . ?
C14 C31 C29 120.1(7) . . ?
C14 C31 C43 124.0(7) . . ?
F2 C31 C14 115.9(8) . . ?
F2 C31 C43 120.0(9) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C33 H33A 124.8 . . ?
C35 C33 C25 110.4(7) . . ?
C35 C33 H33A 124.8 . . ?
C35 C33 H33 116.9 . . ?
C5 C33 H33 116.9 . . ?
C5 C33 C35 126.2(7) . . ?
C3 C17 C32 119.6(9) . . ?
C3 C17 F7 124.8(11) . . ?
C3 C17 F5 117.6(12) . . ?
F7 C17 C32 112.4(12) . . ?
F5 C17 C32 120.8(13) . . ?
F10 C35 C33 111.1(7) . . ?
C26 C35 F10 124.0(7) . . ?
C26 C35 C33 124.0(7) . . ?
C26 C35 F3 113.9(6) . . ?
F3 C35 C33 121.6(7) . . ?
C10 C9 C29 111.9(7) . . ?
C10 C9 H9 124.1 . . ?
C29 C9 H9 124.1 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F6 C19 C18 116.6(11) . . ?
F6 C19 C45 123.9(8) . . ?
C45 C19 C18 119.4(10) . . ?
C20 C39 C30 118.6(10) . . ?
C20 C39 H39 120.7 . . ?
C30 C39 H39 120.7 . . ?
C33 C5 H5 128.6 . . ?
C33 C5 C41 102.9(7) . . ?
C41 C5 H5 128.6 . . ?
F13 C41 C5 105.1(7) . . ?
F13 C41 C11 119.2(8) . . ?
C5 C41 C11 135.1(9) . . ?
C10 C21 H21 118.6 . . ?
C43 C21 C10 122.7(9) . . ?
C43 C21 H21 118.6 . . ?
C31 C43 H43 123.5 . . ?
C21 C43 C31 113.0(9) . . ?
C21 C43 H43 123.5 . . ?
C26 C11 H11 123.2 . . ?
C41 C11 C26 113.6(8) . . ?
C41 C11 H11 123.2 . . ?

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
N1 C4 C14 C24 -91.8(11) . . . . ?
N1 C4 C14 C31 94.2(10) . . . . ?
F1 C20 C39 C30 177.9(12) . . . . ?
N2 C8 C26 C13 101.1(9) . . . . ?
N2 C8 C26 C35 -84.1(10) . . . . ?
N2 C8 C26 C11 102.1(9) . . . . ?
C1 C6 C23 F4 177.5(9) . . . . ?
C1 C6 C23 C30 -4.4(15) . . . . ?
C1 C6 C23 F11 -171.6(10) . . . . ?
C1 C20 C39 C30 -3(2) . . . . ?
C4 C14 C24 C10 -177.4(9) . . . . ?
C4 C14 C31 F8 -24.0(15) . . . . ?
C4 C14 C31 C29 167.5(9) . . . . ?
C4 C14 C31 F2 10.7(12) . . . . ?
C4 C14 C31 C43 -165.8(8) . . . . ?
C6 C1 C16 N4 -90.8(10) . . . . ?
C6 C1 C20 F1 -179.3(10) . . . . ?
C6 C1 C20 C39 1.7(17) . . . . ?
C8 C26 C13 C27 174.7(9) . . . . ?
C8 C26 C35 F10 14.9(14) . . . . ?
C8 C26 C35 C33 -177.3(8) . . . . ?
C8 C26 C35 F3 -5.7(13) . . . . ?
C8 C26 C11 C41 177.1(8) . . . . ?
C10 C21 C43 C31 -7.3(14) . . . . ?
C12 N1 C4 C14 172.7(8) . . . . ?
C14 C31 C43 C21 -14.3(13) . . . . ?
C16 C1 C6 C23 -173.6(8) . . . . ?
C16 C1 C20 F1 -3.8(16) . . . . ?
C16 C1 C20 C39 177.1(11) . . . . ?
C18 C3 C17 C32 1(2) . . . . ?
C18 C3 C17 F7 159.5(15) . . . . ?
C18 C3 C17 F5 -163.2(12) . . . . ?
F12 C10 C24 C14 -162.0(10) . . . . ?
F12 C10 C9 C29 164.1(10) . . . . ?
C20 C1 C6 C23 1.9(14) . . . . ?
C20 C1 C16 N4 93.8(11) . . . . ?
C22 N2 C8 C26 -46.1(9) . . . . ?
C24 C10 C9 C29 -11.3(15) . . . . ?
C24 C10 C21 C43 22.1(15) . . . . ?
C24 C14 C31 F8 161.7(11) . . . . ?
C24 C14 C31 C29 -6.8(15) . . . . ?
C24 C14 C31 F2 -163.6(9) . . . . ?
C24 C14 C31 C43 19.9(14) . . . . ?
C26 C13 C27 F14 -177.8(10) . . . . ?
C26 C13 C27 C25 -3.1(15) . . . . ?
C28 N3 C7 C45 -176.8(9) . . . . ?
C32 C45 C7 N3 88.3(12) . . . . ?
C32 C45 C19 F6 177.8(12) . . . . ?
C32 C45 C19 C18 -2.3(18) . . . . ?
C34 N4 C16 C1 -65.0(10) . . . . ?
C36 N4 C16 C1 58.6(9) . . . . ?
C38 N3 C7 C45 -57.8(11) . . . . ?
C40 N1 C4 C14 -66.8(10) . . . . ?
C42 N3 C7 C45 65.8(9) . . . . ?
C44 N4 C16 C1 174.9(8) . . . . ?
C45 C32 C17 C3 -2.8(18) . . . . ?
C45 C32 C17 F7 -163.8(13) . . . . ?
C45 C32 C17 F5 160.9(11) . . . . ?
C23 C30 C39 C20 1(2) . . . . ?
C3 C18 C19 F6 -179.6(12) . . . . ?
C3 C18 C19 C45 0.5(19) . . . . ?
C25 C33 C35 F10 177.9(8) . . . . ?
C25 C33 C35 C26 8.7(12) . . . . ?
C13 C26 C35 F10 -170.6(10) . . . . ?
C13 C26 C35 C33 -2.7(14) . . . . ?
C27 C25 C33 C35 -14.4(14) . . . . ?
C7 C45 C19 F6 2.0(17) . . . . ?
C7 C45 C19 C18 -178.1(10) . . . . ?
C15 N2 C8 C26 76.1(8) . . . . ?
C31 C14 C24 C10 -3.2(16) . . . . ?
C31 C29 C9 C10 0.9(17) . . . . ?
C2 N1 C4 C14 54.6(11) . . . . ?
C33 C25 C27 F14 -174.3(10) . . . . ?
C33 C25 C27 C13 11.6(15) . . . . ?
C33 C5 C41 F13 173.1(9) . . . . ?
C33 C5 C41 C11 -16.5(17) . . . . ?
C17 C32 C45 C7 179.1(10) . . . . ?
C17 C32 C45 C19 3.4(18) . . . . ?
C35 C26 C13 C27 -0.5(15) . . . . ?
C35 C26 C11 C41 2.7(13) . . . . ?
C35 C33 C5 C41 14.1(14) . . . . ?
C9 C10 C24 C14 13.1(16) . . . . ?
C9 C29 C31 F8 -160.6(12) . . . . ?
C9 C29 C31 C14 8.1(17) . . . . ?
C37 N2 C8 C26 -167.5(8) . . . . ?
C19 C18 C3 C17 0(2) . . . . ?
C19 C45 C7 N3 -95.9(11) . . . . ?
C39 C30 C23 F4 -179.2(12) . . . . ?
C39 C30 C23 C6 3.0(18) . . . . ?
C39 C30 C23 F11 171.8(12) . . . . ?
F2 C31 C43 C21 169.3(9) . . . . ?
F9 C10 C24 C14 160.3(12) . . . . ?
F9 C10 C21 C43 -153.9(12) . . . . ?
F13 C41 C11 C26 178.4(10) . . . . ?
C5 C33 C35 C26 -6.7(15) . . . . ?
C5 C33 C35 F3 -177.7(10) . . . . ?
C5 C41 C11 C26 9.1(18) . . . . ?
C21 C10 C24 C14 -16.5(16) . . . . ?
C11 C26 C35 C33 -3.4(13) . . . . ?
C11 C26 C35 F3 168.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8607(9)
2 0.1393(9)

####################################################################### 
# 
# 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_l9y-20230722-18-111_auto
_database_code_depnum_ccdc_archive 'CCDC 2368925'
loop_
_audit_author_name
_audit_author_address
'Jiuyang Liu'
;Southeast University
China
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(I4 Mn), 8(C10 H14 F2 N)'
_chemical_formula_sum            'C80 H112 F16 I16 Mn4 N8'
_chemical_formula_weight         3739.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F Mn i'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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                   10.5000(4)
_cell_length_b                   18.0029(7)
_cell_length_c                   31.9824(8)
_cell_angle_alpha                101.214(3)
_cell_angle_beta                 92.164(2)
_cell_angle_gamma                93.299(3)
_cell_volume                     5913.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15518
_cell_measurement_temperature    301.43(10)
_cell_measurement_theta_max      29.5080
_cell_measurement_theta_min      2.0830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            80098
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.051
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.43(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  36.00   0.50    1.30    --    4.83 -99.00 -90.00   94
  2  ω    -15.00  37.00   0.50    1.30    --    4.83 -99.00 120.00  104
  3  ω      0.00  78.00   0.50    1.30    --    4.83  38.00  60.00  156
  4  ω    -10.00  77.00   0.50    1.30    --    4.83  57.00 -60.00  174
  5  ω     -8.00  58.00   0.50    1.30    --    4.83  38.00-150.00  132
  6  ω    -34.00  -9.00   0.50    1.30    --   -5.53 -19.00-180.00   50
  7  ω    -32.00  -2.00   0.50    1.30    --   -5.53 -57.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100529000
_diffrn_orient_matrix_UB_12      -0.0086939000
_diffrn_orient_matrix_UB_13      -0.0221774000
_diffrn_orient_matrix_UB_21      -0.0079834000
_diffrn_orient_matrix_UB_22      0.0383452000
_diffrn_orient_matrix_UB_23      -0.0013218000
_diffrn_orient_matrix_UB_31      0.0665218000
_diffrn_orient_matrix_UB_32      0.0086294000
_diffrn_orient_matrix_UB_33      0.0043454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13578
_reflns_number_total             29748
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         29748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.813
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1690
_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.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C38(H38A,H38B), C58(H58A,H58B), C68(H68A,H68B), C75(H75A,
 H75B), C17(H17A,H17B), C45(H45A,H45B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C66(H66), C30(H30), C13(H13), C37(H37), C77(H77), C5(H5), C27(H27), C57(H57),
 C54(H54), C34(H34), C28(H28), C49(H49), C47(H47), C2(H2), C33(H33), C50(H50),
 C62(H62), C79(H79), C53(H53), C16(H16), C1(H1), C63(H63), C11(H11), C80(H80)
2.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C), C61(H61A,H61B,H61C), C19(H19A,H19B,H19C), C74(H74A,H74B,H74C), C23(H23A,
 H23B,H23C), C41(H41A,H41B,H41C), C59(H59A,H59B,H59C), C69(H69A,H69B,H69C),
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
  C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C60(H60A,H60B,H60C), C72(H72A,H72B,
 H72C), C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C73(H73A,H73B,H73C), C44(H44A,
 H44B,H44C), C9(H9A,H9B,H9C)
;
_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
I10 I 0.65136(6) 0.90858(4) 0.46453(2) 0.06142(17) Uani 1 1 d . . . . .
I4 I 1.16890(6) 0.49972(4) 0.13745(2) 0.06160(17) Uani 1 1 d . . . . .
I14 I 0.42951(6) 0.72881(4) 0.88370(2) 0.06291(17) Uani 1 1 d . . . . .
I13 I 0.25086(6) 0.94540(4) 0.90874(2) 0.06478(18) Uani 1 1 d . . . . .
I2 I 1.41407(6) 0.71117(4) 0.16758(2) 0.06224(17) Uani 1 1 d . . . . .
I9 I 0.51739(6) 0.80076(4) 0.33376(2) 0.06505(18) Uani 1 1 d . . . . .
I12 I 0.77688(6) 1.00838(4) 0.35599(2) 0.06390(17) Uani 1 1 d . . . . .
I5 I 0.07327(7) 0.36078(4) 0.28694(2) 0.06455(17) Uani 1 1 d . . . . .
I15 I 0.29731(7) 0.83105(4) 0.77637(2) 0.06978(19) Uani 1 1 d . . . . .
I8 I 0.00873(6) 0.45193(4) 0.42188(2) 0.0711(2) Uani 1 1 d . . . . .
I1 I 1.31866(7) 0.60284(4) 0.03442(2) 0.07130(19) Uani 1 1 d . . . . .
I6 I 0.24142(7) 0.25652(4) 0.38772(2) 0.06931(18) Uani 1 1 d . . . . .
I16 I 0.63113(7) 0.93059(4) 0.85758(2) 0.0800(2) Uani 1 1 d . . . . .
I11 I 0.92728(6) 0.79732(4) 0.37364(3) 0.0854(2) Uani 1 1 d . . . . .
I7 I 0.39432(7) 0.48248(5) 0.37125(3) 0.0875(2) Uani 1 1 d . . . . .
I3 I 1.01342(7) 0.70915(5) 0.11737(3) 0.0925(3) Uani 1 1 d . . . . .
Mn3 Mn 0.72019(11) 0.87826(7) 0.38213(4) 0.0471(3) Uani 1 1 d . . . . .
Mn4 Mn 0.40296(12) 0.85716(7) 0.85581(4) 0.0474(3) Uani 1 1 d . . . . .
Mn2 Mn 0.18403(12) 0.38910(8) 0.36662(4) 0.0497(3) Uani 1 1 d . . . . .
Mn1 Mn 1.22354(12) 0.63129(8) 0.11307(4) 0.0503(3) Uani 1 1 d . . . . .
F11 F 1.4593(5) 0.8078(3) 0.56050(16) 0.0662(14) Uani 1 1 d . . . . .
F6 F 0.8618(5) 0.4681(4) 0.18833(17) 0.0778(17) Uani 1 1 d . . . . .
F16 F 0.9772(6) 1.1136(4) 0.73321(17) 0.0806(17) Uani 1 1 d . . . . .
F12 F 0.9630(5) 0.8401(4) 0.52458(19) 0.0834(17) Uani 1 1 d . . . . .
F10 F 1.4414(5) 0.5888(3) 0.52096(19) 0.0779(16) Uani 1 1 d . . . . .
F3 F -0.1206(5) 0.2688(4) 0.06161(18) 0.092(2) Uani 1 1 d . . . . .
F4 F 0.3511(6) 0.3656(4) 0.0268(2) 0.094(2) Uani 1 1 d . . . . .
N00S N 0.0768(6) 0.2482(4) 0.1499(2) 0.0484(16) Uani 1 1 d . . . . .
N00T N 1.2866(6) 0.7372(4) 0.63931(19) 0.0470(16) Uani 1 1 d . . . . .
F2 F 0.3727(6) 0.4233(4) 0.22829(19) 0.0866(18) Uani 1 1 d . . . . .
N00V N 0.7379(6) 1.0084(4) 0.60718(19) 0.0467(16) Uani 1 1 d . . . . .
F8 F 0.8826(6) 0.6692(4) 0.2299(2) 0.0928(19) Uani 1 1 d . . . . .
F5 F -0.6831(7) 0.2337(4) -0.0638(2) 0.098(2) Uani 1 1 d . . . . .
F9 F 1.2358(7) 0.7491(4) 0.4125(2) 0.105(2) Uani 1 1 d . . . . .
F1 F -0.8517(6) 0.0430(4) 0.0351(2) 0.0934(19) Uani 1 1 d . . . . .
F14 F 0.5529(6) 0.9939(5) 0.6948(2) 0.112(3) Uani 1 1 d . . . . .
F13 F 0.9873(6) 0.8643(5) 0.7244(2) 0.112(3) Uani 1 1 d . . . . .
F15 F 0.8724(7) 1.0689(5) 0.8903(2) 0.110(2) Uani 1 1 d . . . . .
F7 F 0.7259(6) 0.5099(4) 0.3464(2) 0.102(2) Uani 1 1 d . . . . .
N014 N -0.4100(7) 0.1478(4) -0.0339(2) 0.0553(18) Uani 1 1 d . . . . .
N015 N 1.7006(6) 0.6460(4) 0.4657(2) 0.0555(18) Uani 1 1 d . . . . .
N016 N 0.6735(6) 0.5169(4) 0.1046(2) 0.0552(18) Uani 1 1 d . . . . .
N017 N 1.2744(7) 1.1007(4) 0.7869(2) 0.0570(19) Uani 1 1 d . . . . .
C25 C 1.2442(8) 0.7695(4) 0.5661(2) 0.0434(19) Uani 1 1 d . . . . .
N019 N 1.1683(7) 0.6292(4) 0.2807(2) 0.0567(18) Uani 1 1 d . . . . .
C65 C 0.1008(8) 0.2690(5) 0.0742(2) 0.0468(19) Uani 1 1 d . . . . .
C66 C 0.2208(8) 0.2954(5) 0.0644(2) 0.048(2) Uani 1 1 d . . . . .
H66 H 0.294154 0.280405 0.076819 0.057 Uiso 1 1 calc R U . . .
C14 C 0.7691(8) 0.9803(5) 0.6811(2) 0.0467(19) Uani 1 1 d . . . . .
C36 C 1.4721(8) 0.6783(4) 0.4777(2) 0.0451(19) Uani 1 1 d . . . . .
C26 C 1.3327(8) 0.8160(5) 0.5515(2) 0.049(2) Uani 1 1 d . . . . .
C30 C 1.1175(8) 0.7790(5) 0.5564(2) 0.050(2) Uani 1 1 d . . . . .
H30 H 1.053567 0.749206 0.565830 0.060 Uiso 1 1 calc R U . . .
C56 C 0.6476(8) 0.4959(5) 0.1804(2) 0.048(2) Uani 1 1 d . . . . .
C24 C 1.2812(8) 0.7103(5) 0.5909(2) 0.050(2) Uani 1 1 d . . . . .
H24A H 1.364361 0.693742 0.582385 0.060 Uiso 1 1 calc R U . . .
H24B H 1.220302 0.666645 0.583323 0.060 Uiso 1 1 calc R U . . .
C4 C 1.0413(8) 1.0660(5) 0.7931(3) 0.052(2) Uani 1 1 d . . . . .
C46 C 0.9310(8) 0.5863(5) 0.2755(3) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.8802(8) 0.9456(5) 0.6897(3) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.955534 0.955655 0.676840 0.067 Uiso 1 1 calc R U . . .
C38 C 1.6089(8) 0.6952(5) 0.4927(3) 0.049(2) Uani 1 1 d . . . . .
H38A H 1.618443 0.688142 0.521942 0.059 Uiso 1 1 calc R U . . .
H38B H 1.632424 0.748067 0.492586 0.059 Uiso 1 1 calc R U . . .
C3 C 0.9514(9) 1.0988(5) 0.7722(3) 0.060(2) Uani 1 1 d . . . . .
C70 C 0.2008(8) 0.2878(5) 0.1677(3) 0.055(2) Uani 1 1 d . . . . .
H70A H 0.194685 0.307968 0.197541 0.082 Uiso 1 1 calc R U . . .
H70B H 0.221361 0.328382 0.153074 0.082 Uiso 1 1 calc R U . . .
H70C H 0.266538 0.252464 0.163859 0.082 Uiso 1 1 calc R U . . .
C37 C 1.4151(9) 0.7191(5) 0.4504(3) 0.057(2) Uani 1 1 d . . . . .
H37 H 1.463547 0.755919 0.440093 0.069 Uiso 1 1 calc R U . . .
C71 C 0.0478(10) 0.1841(6) 0.1727(3) 0.070(3) Uani 1 1 d . . . . .
H71A H 0.116790 0.151000 0.169909 0.105 Uiso 1 1 calc R U . . .
H71B H -0.029701 0.156081 0.160450 0.105 Uiso 1 1 calc R U . . .
H71C H 0.037670 0.204194 0.202415 0.105 Uiso 1 1 calc R U . . .
C35 C 1.3909(9) 0.6257(5) 0.4921(3) 0.054(2) Uani 1 1 d . . . . .
C77 C -0.6861(9) 0.1167(5) 0.0148(3) 0.059(2) Uani 1 1 d . . . . .
H77 H -0.632042 0.101918 0.034999 0.071 Uiso 1 1 calc R U . . .
C32 C 1.2881(9) 0.7056(6) 0.4385(3) 0.065(3) Uani 1 1 d . . . . .
C21 C 1.1634(8) 0.7652(6) 0.6548(3) 0.063(2) Uani 1 1 d . . . . .
H21A H 1.147528 0.810810 0.644721 0.094 Uiso 1 1 calc R U . . .
H21B H 1.167249 0.775651 0.685470 0.094 Uiso 1 1 calc R U . . .
H21C H 1.095690 0.727253 0.644351 0.094 Uiso 1 1 calc R U . . .
C5 C 1.0083(9) 1.0517(6) 0.8331(3) 0.066(3) Uani 1 1 d . . . . .
H5 H 1.061545 1.025882 0.848363 0.079 Uiso 1 1 calc R U . . .
C58 C 0.6798(9) 0.5506(5) 0.1522(3) 0.057(2) Uani 1 1 d . . . . .
H58A H 0.765431 0.573142 0.160410 0.069 Uiso 1 1 calc R U . . .
H58B H 0.621720 0.591004 0.157331 0.069 Uiso 1 1 calc R U . . .
C55 C 0.7383(8) 0.4569(5) 0.1983(3) 0.055(2) Uani 1 1 d . . . . .
C27 C 1.3027(10) 0.8689(5) 0.5290(3) 0.063(3) Uani 1 1 d . . . . .
H27 H 1.367001 0.898684 0.519847 0.076 Uiso 1 1 calc R U . . .
C68 C 0.0827(9) 0.2128(5) 0.1022(3) 0.055(2) Uani 1 1 d . . . . .
H68A H 0.152516 0.179473 0.098671 0.066 Uiso 1 1 calc R U . . .
H68B H 0.004203 0.182026 0.092892 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5222(8) 0.4837(5) 0.1917(3) 0.053(2) Uani 1 1 d . . . . .
H57 H 0.457197 0.509020 0.181197 0.063 Uiso 1 1 calc R U . . .
C75 C -0.5023(9) 0.1957(5) -0.0054(3) 0.060(2) Uani 1 1 d . . . . .
H75A H -0.472896 0.200522 0.024127 0.073 Uiso 1 1 calc R U . . .
H75B H -0.498655 0.246258 -0.011880 0.073 Uiso 1 1 calc R U . . .
C20 C 0.8421(10) 0.9611(6) 0.5879(3) 0.069(3) Uani 1 1 d . . . . .
H20A H 0.922496 0.990207 0.593523 0.103 Uiso 1 1 calc R U . . .
H20B H 0.824950 0.946068 0.557686 0.103 Uiso 1 1 calc R U . . .
H20C H 0.845321 0.916698 0.600337 0.103 Uiso 1 1 calc R U . . .
C76 C -0.6379(10) 0.1649(5) -0.0102(3) 0.059(2) Uani 1 1 d . . . . .
C17 C 0.7690(9) 1.0395(5) 0.6547(2) 0.054(2) Uani 1 1 d . . . . .
H17A H 0.852451 1.066656 0.657992 0.064 Uiso 1 1 calc R U . . .
H17B H 0.706995 1.075589 0.665227 0.064 Uiso 1 1 calc R U . . .
C67 C 0.2297(9) 0.3438(6) 0.0363(3) 0.066(3) Uani 1 1 d . . . . .
C54 C 0.7124(10) 0.4085(6) 0.2252(3) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.777840 0.384313 0.236356 0.082 Uiso 1 1 calc R U . . .
C29 C 1.0857(9) 0.8318(6) 0.5333(3) 0.059(2) Uani 1 1 d . . . . .
C34 C 1.2644(10) 0.6152(6) 0.4810(3) 0.068(3) Uani 1 1 d . . . . .
H34 H 1.213041 0.581270 0.492488 0.082 Uiso 1 1 calc R U . . .
C45 C 1.0610(8) 0.5745(5) 0.2582(3) 0.059(2) Uani 1 1 d . . . . .
H45A H 1.056424 0.578195 0.228345 0.071 Uiso 1 1 calc R U . . .
H45B H 1.082496 0.523341 0.259621 0.071 Uiso 1 1 calc R U . . .
C28 C 1.1774(11) 0.8788(6) 0.5196(3) 0.069(3) Uani 1 1 d . . . . .
H28 H 1.154695 0.915754 0.504605 0.083 Uiso 1 1 calc R U . . .
C12 C 0.8758(9) 0.8970(7) 0.7170(3) 0.070(3) Uani 1 1 d . . . . .
C64 C 0.0002(8) 0.2945(6) 0.0542(3) 0.058(2) Uani 1 1 d . . . . .
C49 C 0.6824(10) 0.5970(6) 0.3030(3) 0.069(3) Uani 1 1 d . . . . .
H49 H 0.599520 0.599429 0.312209 0.083 Uiso 1 1 calc R U . . .
C47 C 0.8881(8) 0.5475(5) 0.3057(3) 0.061(2) Uani 1 1 d . . . . .
H47 H 0.942231 0.517336 0.317676 0.073 Uiso 1 1 calc R U . . .
C61 C 0.5449(8) 0.4762(5) 0.0908(3) 0.060(2) Uani 1 1 d . . . . .
H61A H 0.536413 0.431317 0.102774 0.090 Uiso 1 1 calc R U . . .
H61B H 0.537578 0.462390 0.060266 0.090 Uiso 1 1 calc R U . . .
H61C H 0.478836 0.509040 0.100729 0.090 Uiso 1 1 calc R U . . .
C51 C 0.8457(10) 0.6324(6) 0.2609(3) 0.064(2) Uani 1 1 d . . . . .
C7 C 1.1632(9) 1.0415(6) 0.7748(3) 0.065(3) Uani 1 1 d . . . . .
H7A H 1.151305 1.029245 0.743922 0.078 Uiso 1 1 calc R U . . .
H7B H 1.184609 0.995613 0.784323 0.078 Uiso 1 1 calc R U . . .
C52 C 0.4949(9) 0.4339(6) 0.2186(3) 0.063(3) Uani 1 1 d . . . . .
C15 C 0.6630(9) 0.9604(7) 0.7015(3) 0.069(3) Uani 1 1 d . . . . .
C19 C 0.7308(10) 1.0758(6) 0.5859(3) 0.073(3) Uani 1 1 d . . . . .
H19A H 0.809529 1.106578 0.591655 0.109 Uiso 1 1 calc R U . . .
H19B H 0.661573 1.105174 0.596799 0.109 Uiso 1 1 calc R U . . .
H19C H 0.716669 1.058477 0.555636 0.109 Uiso 1 1 calc R U . . .
C2 C 0.8352(9) 1.1193(6) 0.7874(3) 0.069(3) Uani 1 1 d . . . . .
H2 H 0.776813 1.139723 0.770949 0.083 Uiso 1 1 calc R U . . .
C33 C 1.2125(10) 0.6543(6) 0.4530(4) 0.072(3) Uani 1 1 d . . . . .
H33 H 1.126710 0.645682 0.444046 0.086 Uiso 1 1 calc R U . . .
C50 C 0.7241(10) 0.6382(6) 0.2737(4) 0.074(3) Uani 1 1 d . . . . .
H50 H 0.669990 0.669673 0.262741 0.089 Uiso 1 1 calc R U . . .
C74 C -0.4139(10) 0.0694(5) -0.0259(3) 0.069(3) Uani 1 1 d . . . . .
H74A H -0.397826 0.070796 0.003980 0.104 Uiso 1 1 calc R U . . .
H74B H -0.349721 0.041892 -0.041779 0.104 Uiso 1 1 calc R U . . .
H74C H -0.496525 0.044533 -0.034846 0.104 Uiso 1 1 calc R U . . .
C23 C 1.3900(9) 0.7986(6) 0.6525(3) 0.068(3) Uani 1 1 d . . . . .
H23A H 1.468240 0.782240 0.640323 0.102 Uiso 1 1 calc R U . . .
H23B H 1.401403 0.809858 0.683076 0.102 Uiso 1 1 calc R U . . .
H23C H 1.366874 0.843353 0.642674 0.102 Uiso 1 1 calc R U . . .
C62 C 0.1270(12) 0.3658(6) 0.0169(3) 0.076(3) Uani 1 1 d . . . . .
H62 H 0.137098 0.397542 -0.002669 0.092 Uiso 1 1 calc R U . . .
C79 C -0.8910(11) 0.1120(6) -0.0179(4) 0.078(3) Uani 1 1 d . . . . .
H79 H -0.976305 0.094050 -0.020053 0.094 Uiso 1 1 calc R U . . .
C48 C 0.7648(10) 0.5534(6) 0.3179(3) 0.072(3) Uani 1 1 d . . . . .
C53 C 0.5891(11) 0.3957(6) 0.2355(3) 0.073(3) Uani 1 1 d . . . . .
H53 H 0.568799 0.362308 0.253396 0.088 Uiso 1 1 calc R U . . .
C6 C 0.8950(10) 1.0770(7) 0.8492(3) 0.074(3) Uani 1 1 d . . . . .
C16 C 0.6610(10) 0.9083(7) 0.7276(3) 0.083(4) Uani 1 1 d . . . . .
H16 H 0.586031 0.895837 0.740051 0.100 Uiso 1 1 calc R U . . .
C1 C 0.8080(11) 1.1089(6) 0.8273(4) 0.081(3) Uani 1 1 d . . . . .
H1 H 0.731506 1.123475 0.839178 0.097 Uiso 1 1 calc R U . . .
C41 C 1.6785(10) 0.5637(6) 0.4681(4) 0.088(3) Uani 1 1 d . . . . .
H41A H 1.698748 0.557258 0.496655 0.132 Uiso 1 1 calc R U . . .
H41B H 1.732062 0.533887 0.448705 0.132 Uiso 1 1 calc R U . . .
H41C H 1.590564 0.547478 0.460491 0.132 Uiso 1 1 calc R U . . .
C59 C 0.7757(9) 0.4641(7) 0.0943(3) 0.076(3) Uani 1 1 d . . . . .
H59A H 0.857101 0.490343 0.103627 0.115 Uiso 1 1 calc R U . . .
H59B H 0.773680 0.445432 0.064083 0.115 Uiso 1 1 calc R U . . .
H59C H 0.762595 0.422367 0.108679 0.115 Uiso 1 1 calc R U . . .
C81 C -0.7234(11) 0.1849(6) -0.0395(3) 0.073(3) Uani 1 1 d . . . . .
C69 C -0.0265(8) 0.3019(6) 0.1576(3) 0.065(3) Uani 1 1 d . . . . .
H69A H -0.033362 0.318756 0.187791 0.097 Uiso 1 1 calc R U . . .
H69B H -0.106091 0.276703 0.145306 0.097 Uiso 1 1 calc R U . . .
H69C H -0.006609 0.344826 0.144769 0.097 Uiso 1 1 calc R U . . .
C18 C 0.6139(9) 0.9623(6) 0.5997(3) 0.074(3) Uani 1 1 d . . . . .
H18A H 0.589228 0.952390 0.569820 0.111 Uiso 1 1 calc R U . . .
H18B H 0.549616 0.989735 0.615525 0.111 Uiso 1 1 calc R U . . .
H18C H 0.622726 0.915147 0.608926 0.111 Uiso 1 1 calc R U . . .
C22 C 1.3134(12) 0.6691(6) 0.6577(3) 0.085(3) Uani 1 1 d . . . . .
H22A H 1.247523 0.629673 0.647811 0.128 Uiso 1 1 calc R U . . .
H22B H 1.315388 0.682441 0.688250 0.128 Uiso 1 1 calc R U . . .
H22C H 1.394465 0.651446 0.648717 0.128 Uiso 1 1 calc R U . . .
C63 C 0.0092(10) 0.3416(6) 0.0259(3) 0.074(3) Uani 1 1 d . . . . .
H63 H -0.063408 0.356696 0.013117 0.089 Uiso 1 1 calc R U . . .
C78 C -0.8094(10) 0.0904(6) 0.0108(3) 0.063(2) Uani 1 1 d . . . . .
C8 C 1.2497(10) 1.1697(6) 0.7702(4) 0.082(3) Uani 1 1 d . . . . .
H8A H 1.234340 1.156503 0.739790 0.123 Uiso 1 1 calc R U . . .
H8B H 1.322462 1.205419 0.776909 0.123 Uiso 1 1 calc R U . . .
H8C H 1.176065 1.191973 0.783000 0.123 Uiso 1 1 calc R U . . .
C11 C 0.7706(11) 0.8752(7) 0.7350(3) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.772410 0.838703 0.751947 0.095 Uiso 1 1 calc R U . . .
C80 C -0.8497(11) 0.1596(7) -0.0436(3) 0.080(3) Uani 1 1 d . . . . .
H80 H -0.905344 0.174434 -0.063303 0.096 Uiso 1 1 calc R U . . .
C10 C 1.2987(11) 1.1227(7) 0.8333(3) 0.090(4) Uani 1 1 d . . . . .
H10A H 1.221895 1.139671 0.846329 0.136 Uiso 1 1 calc R U . . .
H10B H 1.364689 1.162937 0.839570 0.136 Uiso 1 1 calc R U . . .
H10C H 1.325243 1.079766 0.844292 0.136 Uiso 1 1 calc R U . . .
C40 C 1.6885(11) 0.6543(7) 0.4206(3) 0.085(3) Uani 1 1 d . . . . .
H40A H 1.607562 0.631468 0.408074 0.127 Uiso 1 1 calc R U . . .
H40B H 1.756068 0.629616 0.405097 0.127 Uiso 1 1 calc R U . . .
H40C H 1.694232 0.707195 0.419237 0.127 Uiso 1 1 calc R U . . .
C43 C 1.2906(9) 0.6015(7) 0.2634(4) 0.089(4) Uani 1 1 d . . . . .
H43A H 1.299694 0.550906 0.268066 0.133 Uiso 1 1 calc R U . . .
H43B H 1.360797 0.634355 0.277700 0.133 Uiso 1 1 calc R U . . .
H43C H 1.289967 0.601302 0.233382 0.133 Uiso 1 1 calc R U . . .
C60 C 0.6898(11) 0.5824(7) 0.0816(4) 0.091(4) Uani 1 1 d . . . . .
H60A H 0.625231 0.617339 0.089691 0.137 Uiso 1 1 calc R U . . .
H60B H 0.681969 0.563568 0.051319 0.137 Uiso 1 1 calc R U . . .
H60C H 0.772707 0.607975 0.089116 0.137 Uiso 1 1 calc R U . . .
C72 C -0.4412(11) 0.1468(7) -0.0791(3) 0.086(3) Uani 1 1 d . . . . .
H72A H -0.526474 0.124799 -0.086535 0.128 Uiso 1 1 calc R U . . .
H72B H -0.382123 0.117282 -0.096370 0.128 Uiso 1 1 calc R U . . .
H72C H -0.435424 0.197809 -0.084101 0.128 Uiso 1 1 calc R U . . .
C39 C 1.8328(10) 0.6732(8) 0.4830(4) 0.101(4) Uani 1 1 d . . . . .
H39A H 1.850017 0.724572 0.479611 0.151 Uiso 1 1 calc R U . . .
H39B H 1.893144 0.641467 0.467747 0.151 Uiso 1 1 calc R U . . .
H39C H 1.840336 0.671001 0.512742 0.151 Uiso 1 1 calc R U . . .
C42 C 1.1730(11) 0.6306(8) 0.3271(3) 0.096(4) Uani 1 1 d . . . . .
H42A H 1.098293 0.652598 0.339233 0.144 Uiso 1 1 calc R U . . .
H42B H 1.247916 0.660251 0.340284 0.144 Uiso 1 1 calc R U . . .
H42C H 1.175744 0.579670 0.331933 0.144 Uiso 1 1 calc R U . . .
C73 C -0.2768(11) 0.1829(7) -0.0211(4) 0.103(4) Uani 1 1 d . . . . .
H73A H -0.272673 0.235242 -0.023523 0.155 Uiso 1 1 calc R U . . .
H73B H -0.216977 0.156301 -0.039440 0.155 Uiso 1 1 calc R U . . .
H73C H -0.255849 0.179356 0.007950 0.155 Uiso 1 1 calc R U . . .
C44 C 1.1551(11) 0.7076(6) 0.2737(4) 0.093(4) Uani 1 1 d . . . . .
H44A H 1.148290 0.707066 0.243653 0.140 Uiso 1 1 calc R U . . .
H44B H 1.228629 0.739357 0.286293 0.140 Uiso 1 1 calc R U . . .
H44C H 1.079699 0.727046 0.286724 0.140 Uiso 1 1 calc R U . . .
C9 C 1.3868(11) 1.0684(8) 0.7669(5) 0.107(4) Uani 1 1 d . . . . .
H9A H 1.408263 1.025463 0.778870 0.161 Uiso 1 1 calc R U . . .
H9B H 1.457239 1.105921 0.771993 0.161 Uiso 1 1 calc R U . . .
H9C H 1.368719 1.052418 0.736752 0.161 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
I10 Mn3 2.7195(13) . ?
I4 Mn1 2.6727(14) . ?
I14 Mn4 2.6589(14) . ?
I13 Mn4 2.7184(14) . ?
I2 Mn1 2.7460(13) . ?
I9 Mn3 2.7284(13) . ?
I12 Mn3 2.6794(14) . ?
I5 Mn2 2.7036(14) . ?
I15 Mn4 2.6776(13) . ?
I8 Mn2 2.7384(14) . ?
I1 Mn1 2.7082(14) . ?
I6 Mn2 2.6975(15) . ?
I16 Mn4 2.6621(14) . ?
I11 Mn3 2.6797(15) . ?
I7 Mn2 2.6786(14) . ?
I3 Mn1 2.6750(15) . ?
F11 C26 1.372(10) . ?
F6 C55 1.360(10) . ?
F16 C3 1.359(10) . ?
F12 C29 1.330(10) . ?
F10 C35 1.348(10) . ?
F3 C64 1.370(10) . ?
F4 C67 1.375(10) . ?
N00S C70 1.485(10) . ?
N00S C71 1.505(11) . ?
N00S C68 1.541(10) . ?
N00S C69 1.490(11) . ?
N00T C24 1.528(9) . ?
N00T C21 1.484(11) . ?
N00T C23 1.492(11) . ?
N00T C22 1.494(11) . ?
F2 C52 1.342(10) . ?
N00V C20 1.501(11) . ?
N00V C17 1.529(10) . ?
N00V C19 1.506(11) . ?
N00V C18 1.488(11) . ?
F8 C51 1.352(11) . ?
F5 C81 1.342(11) . ?
F9 C32 1.370(11) . ?
F1 C78 1.329(11) . ?
F14 C15 1.362(11) . ?
F13 C12 1.373(11) . ?
F15 C6 1.376(11) . ?
F7 C48 1.369(11) . ?
N014 C75 1.538(11) . ?
N014 C74 1.482(11) . ?
N014 C72 1.469(11) . ?
N014 C73 1.509(12) . ?
N015 C38 1.523(11) . ?
N015 C41 1.502(12) . ?
N015 C40 1.483(12) . ?
N015 C39 1.494(12) . ?
N016 C58 1.524(11) . ?
N016 C61 1.506(10) . ?
N016 C59 1.478(12) . ?
N016 C60 1.512(12) . ?
N017 C7 1.521(11) . ?
N017 C8 1.477(12) . ?
N017 C10 1.467(12) . ?
N017 C9 1.460(13) . ?
C25 C26 1.369(11) . ?
C25 C30 1.382(11) . ?
C25 C24 1.508(11) . ?
N019 C45 1.514(11) . ?
N019 C43 1.492(12) . ?
N019 C42 1.478(12) . ?
N019 C44 1.484(12) . ?
C65 C66 1.389(11) . ?
C65 C68 1.484(11) . ?
C65 C64 1.361(12) . ?
C66 H66 0.9300 . ?
C66 C67 1.371(13) . ?
C14 C13 1.397(12) . ?
C14 C17 1.484(11) . ?
C14 C15 1.376(12) . ?
C36 C38 1.493(11) . ?
C36 C37 1.386(12) . ?
C36 C35 1.393(11) . ?
C26 C27 1.345(13) . ?
C30 H30 0.9300 . ?
C30 C29 1.362(12) . ?
C56 C58 1.492(12) . ?
C56 C55 1.385(12) . ?
C56 C57 1.395(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C4 C3 1.362(13) . ?
C4 C5 1.407(12) . ?
C4 C7 1.482(13) . ?
C46 C45 1.503(12) . ?
C46 C47 1.371(12) . ?
C46 C51 1.383(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.351(13) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C3 C2 1.374(13) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C32 1.368(12) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C35 C34 1.355(13) . ?
C77 H77 0.9300 . ?
C77 C76 1.380(12) . ?
C77 C78 1.345(13) . ?
C32 C33 1.344(14) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.380(14) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C55 C54 1.362(13) . ?
C27 H27 0.9300 . ?
C27 C28 1.367(14) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C57 H57 0.9300 . ?
C57 C52 1.385(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.488(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C76 C81 1.385(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C67 C62 1.341(14) . ?
C54 H54 0.9300 . ?
C54 C53 1.365(14) . ?
C29 C28 1.384(13) . ?
C34 H34 0.9300 . ?
C34 C33 1.357(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C28 H28 0.9300 . ?
C12 C11 1.338(14) . ?
C64 C63 1.360(13) . ?
C49 H49 0.9300 . ?
C49 C50 1.374(15) . ?
C49 C48 1.336(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.372(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C51 C50 1.359(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C52 C53 1.387(14) . ?
C15 C16 1.373(14) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.365(15) . ?
C33 H33 0.9300 . ?
C50 H50 0.9300 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C62 H62 0.9300 . ?
C62 C63 1.347(14) . ?
C79 H79 0.9300 . ?
C79 C78 1.360(14) . ?
C79 C80 1.363(15) . ?
C53 H53 0.9300 . ?
C6 C1 1.351(16) . ?
C16 H16 0.9300 . ?
C16 C11 1.360(15) . ?
C1 H1 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C81 C80 1.370(15) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C63 H63 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11 0.9300 . ?
C80 H80 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

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
I10 Mn3 I9 107.59(4) . . ?
I12 Mn3 I10 109.81(5) . . ?
I12 Mn3 I9 109.68(5) . . ?
I12 Mn3 I11 107.63(5) . . ?
I11 Mn3 I10 111.40(5) . . ?
I11 Mn3 I9 110.73(5) . . ?
I14 Mn4 I13 108.74(5) . . ?
I14 Mn4 I15 111.64(5) . . ?
I14 Mn4 I16 109.17(5) . . ?
I15 Mn4 I13 108.92(5) . . ?
I16 Mn4 I13 108.79(5) . . ?
I16 Mn4 I15 109.53(5) . . ?
I5 Mn2 I8 107.95(5) . . ?
I6 Mn2 I5 109.00(5) . . ?
I6 Mn2 I8 107.57(5) . . ?
I7 Mn2 I5 110.69(5) . . ?
I7 Mn2 I8 110.88(5) . . ?
I7 Mn2 I6 110.66(5) . . ?
I4 Mn1 I2 108.35(5) . . ?
I4 Mn1 I1 109.09(5) . . ?
I4 Mn1 I3 108.62(5) . . ?
I1 Mn1 I2 106.78(5) . . ?
I3 Mn1 I2 110.03(5) . . ?
I3 Mn1 I1 113.84(5) . . ?
C70 N00S C71 108.5(7) . . ?
C70 N00S C68 111.5(6) . . ?
C70 N00S C69 109.6(7) . . ?
C71 N00S C68 107.0(7) . . ?
C69 N00S C71 108.4(7) . . ?
C69 N00S C68 111.7(7) . . ?
C21 N00T C24 112.0(7) . . ?
C21 N00T C23 109.4(7) . . ?
C21 N00T C22 108.5(7) . . ?
C23 N00T C24 110.1(6) . . ?
C23 N00T C22 111.0(8) . . ?
C22 N00T C24 105.8(7) . . ?
C20 N00V C17 110.6(7) . . ?
C20 N00V C19 108.5(7) . . ?
C19 N00V C17 106.9(7) . . ?
C18 N00V C20 109.4(7) . . ?
C18 N00V C17 111.9(7) . . ?
C18 N00V C19 109.4(7) . . ?
C74 N014 C75 110.7(7) . . ?
C74 N014 C73 107.2(8) . . ?
C72 N014 C75 110.6(7) . . ?
C72 N014 C74 110.2(8) . . ?
C72 N014 C73 110.8(8) . . ?
C73 N014 C75 107.2(8) . . ?
C41 N015 C38 111.8(7) . . ?
C40 N015 C38 110.8(8) . . ?
C40 N015 C41 109.5(8) . . ?
C40 N015 C39 108.6(8) . . ?
C39 N015 C38 107.2(7) . . ?
C39 N015 C41 108.9(9) . . ?
C61 N016 C58 110.5(7) . . ?
C61 N016 C60 108.2(7) . . ?
C59 N016 C58 110.2(7) . . ?
C59 N016 C61 110.1(8) . . ?
C59 N016 C60 110.7(8) . . ?
C60 N016 C58 107.1(8) . . ?
C8 N017 C7 110.6(7) . . ?
C10 N017 C7 112.3(7) . . ?
C10 N017 C8 108.2(9) . . ?
C9 N017 C7 107.4(8) . . ?
C9 N017 C8 108.1(9) . . ?
C9 N017 C10 110.2(9) . . ?
C26 C25 C30 116.4(8) . . ?
C26 C25 C24 122.5(8) . . ?
C30 C25 C24 121.1(7) . . ?
C43 N019 C45 107.5(7) . . ?
C42 N019 C45 110.7(8) . . ?
C42 N019 C43 108.3(8) . . ?
C42 N019 C44 108.8(9) . . ?
C44 N019 C45 112.2(8) . . ?
C44 N019 C43 109.3(9) . . ?
C66 C65 C68 122.5(8) . . ?
C64 C65 C66 115.5(8) . . ?
C64 C65 C68 121.9(8) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 C65 119.1(8) . . ?
C67 C66 H66 120.5 . . ?
C13 C14 C17 121.8(8) . . ?
C15 C14 C13 115.6(8) . . ?
C15 C14 C17 122.4(8) . . ?
C37 C36 C38 120.9(7) . . ?
C37 C36 C35 115.4(8) . . ?
C35 C36 C38 123.5(8) . . ?
C25 C26 F11 117.8(8) . . ?
C27 C26 F11 118.4(8) . . ?
C27 C26 C25 123.8(9) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(8) . . ?
C29 C30 H30 119.8 . . ?
C55 C56 C58 123.3(8) . . ?
C55 C56 C57 115.9(8) . . ?
C57 C56 C58 120.8(8) . . ?
N00T C24 H24A 108.7 . . ?
N00T C24 H24B 108.7 . . ?
C25 C24 N00T 114.3(7) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C3 C4 C5 115.5(9) . . ?
C3 C4 C7 123.9(8) . . ?
C5 C4 C7 120.5(9) . . ?
C47 C46 C45 120.5(9) . . ?
C47 C46 C51 116.2(8) . . ?
C51 C46 C45 123.3(9) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.6(8) . . ?
C12 C13 H13 120.7 . . ?
N015 C38 H38A 108.8 . . ?
N015 C38 H38B 108.8 . . ?
C36 C38 N015 113.8(6) . . ?
C36 C38 H38A 108.8 . . ?
C36 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
F16 C3 C4 118.3(8) . . ?
F16 C3 C2 116.2(9) . . ?
C4 C3 C2 125.5(9) . . ?
N00S C70 H70A 109.5 . . ?
N00S C70 H70B 109.5 . . ?
N00S C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C36 C37 H37 119.8 . . ?
C32 C37 C36 120.4(9) . . ?
C32 C37 H37 119.8 . . ?
N00S C71 H71A 109.5 . . ?
N00S C71 H71B 109.5 . . ?
N00S C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F10 C35 C36 116.9(8) . . ?
F10 C35 C34 119.9(8) . . ?
C34 C35 C36 123.0(9) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C78 C77 C76 121.6(9) . . ?
C37 C32 F9 118.0(9) . . ?
C33 C32 F9 119.3(9) . . ?
C33 C32 C37 122.6(10) . . ?
N00T C21 H21A 109.5 . . ?
N00T C21 H21B 109.5 . . ?
N00T C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4(10) . . ?
C6 C5 H5 120.8 . . ?
N016 C58 H58A 108.4 . . ?
N016 C58 H58B 108.4 . . ?
C56 C58 N016 115.3(7) . . ?
C56 C58 H58A 108.4 . . ?
C56 C58 H58B 108.4 . . ?
H58A C58 H58B 107.5 . . ?
F6 C55 C56 117.5(8) . . ?
F6 C55 C54 117.9(9) . . ?
C54 C55 C56 124.6(8) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(9) . . ?
C28 C27 H27 120.0 . . ?
N00S C68 H68A 108.7 . . ?
N00S C68 H68B 108.7 . . ?
C65 C68 N00S 114.3(7) . . ?
C65 C68 H68A 108.7 . . ?
C65 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C56 C57 H57 120.1 . . ?
C52 C57 C56 119.8(8) . . ?
C52 C57 H57 120.1 . . ?
N014 C75 H75A 108.5 . . ?
N014 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C76 C75 N014 115.1(7) . . ?
C76 C75 H75A 108.5 . . ?
C76 C75 H75B 108.5 . . ?
N00V C20 H20A 109.5 . . ?
N00V C20 H20B 109.5 . . ?
N00V C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C77 C76 C75 122.2(9) . . ?
C77 C76 C81 116.3(10) . . ?
C81 C76 C75 121.5(9) . . ?
N00V C17 H17A 108.8 . . ?
N00V C17 H17B 108.8 . . ?
C14 C17 N00V 114.0(7) . . ?
C14 C17 H17A 108.8 . . ?
C14 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C66 C67 F4 116.2(9) . . ?
C62 C67 F4 120.9(10) . . ?
C62 C67 C66 122.8(9) . . ?
C55 C54 H54 120.4 . . ?
C55 C54 C53 119.1(9) . . ?
C53 C54 H54 120.4 . . ?
F12 C29 C30 119.2(9) . . ?
F12 C29 C28 118.9(9) . . ?
C30 C29 C28 121.8(9) . . ?
C35 C34 H34 120.0 . . ?
C35 C34 C33 120.0(9) . . ?
C33 C34 H34 120.0 . . ?
N019 C45 H45A 108.3 . . ?
N019 C45 H45B 108.3 . . ?
C46 C45 N019 115.8(7) . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C27 C28 C29 117.6(9) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C13 C12 F13 116.5(9) . . ?
C11 C12 F13 118.2(10) . . ?
C11 C12 C13 125.2(9) . . ?
C65 C64 F3 118.3(8) . . ?
C63 C64 F3 116.3(8) . . ?
C63 C64 C65 125.3(8) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C48 C49 C50 117.9(10) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(10) . . ?
C48 C47 H47 120.3 . . ?
N016 C61 H61A 109.5 . . ?
N016 C61 H61B 109.5 . . ?
N016 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
F8 C51 C46 117.9(9) . . ?
F8 C51 C50 118.3(10) . . ?
C50 C51 C46 123.6(10) . . ?
N017 C7 H7A 108.8 . . ?
N017 C7 H7B 108.8 . . ?
C4 C7 N017 113.8(8) . . ?
C4 C7 H7A 108.8 . . ?
C4 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
F2 C52 C57 117.8(9) . . ?
F2 C52 C53 120.2(9) . . ?
C57 C52 C53 122.0(9) . . ?
F14 C15 C14 117.9(8) . . ?
F14 C15 C16 118.1(9) . . ?
C16 C15 C14 124.0(9) . . ?
N00V C19 H19A 109.5 . . ?
N00V C19 H19B 109.5 . . ?
N00V C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 C3 118.1(10) . . ?
C1 C2 H2 120.9 . . ?
C32 C33 C34 118.5(10) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(11) . . ?
C51 C50 H50 120.5 . . ?
N014 C74 H74A 109.5 . . ?
N014 C74 H74B 109.5 . . ?
N014 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N00T C23 H23A 109.5 . . ?
N00T C23 H23B 109.5 . . ?
N00T C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C67 C62 H62 120.2 . . ?
C67 C62 C63 119.5(10) . . ?
C63 C62 H62 120.2 . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 121.0(11) . . ?
C80 C79 H79 119.5 . . ?
F7 C48 C47 116.5(10) . . ?
C49 C48 F7 119.7(9) . . ?
C49 C48 C47 123.8(10) . . ?
C54 C53 C52 118.5(10) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
F15 C6 C5 116.7(11) . . ?
C1 C6 F15 119.4(10) . . ?
C1 C6 C5 123.9(10) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 C15 118.7(9) . . ?
C11 C16 H16 120.6 . . ?
C2 C1 H1 120.9 . . ?
C6 C1 C2 118.2(10) . . ?
C6 C1 H1 120.9 . . ?
N015 C41 H41A 109.5 . . ?
N015 C41 H41B 109.5 . . ?
N015 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N016 C59 H59A 109.5 . . ?
N016 C59 H59B 109.5 . . ?
N016 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F5 C81 C76 119.1(10) . . ?
F5 C81 C80 118.1(10) . . ?
C80 C81 C76 122.8(10) . . ?
N00S C69 H69A 109.5 . . ?
N00S C69 H69B 109.5 . . ?
N00S C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N00V C18 H18A 109.5 . . ?
N00V C18 H18B 109.5 . . ?
N00V C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N00T C22 H22A 109.5 . . ?
N00T C22 H22B 109.5 . . ?
N00T C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C64 C63 H63 121.1 . . ?
C62 C63 C64 117.7(10) . . ?
C62 C63 H63 121.1 . . ?
F1 C78 C77 119.8(9) . . ?
F1 C78 C79 119.8(10) . . ?
C77 C78 C79 120.4(10) . . ?
N017 C8 H8A 109.5 . . ?
N017 C8 H8B 109.5 . . ?
N017 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 117.7(9) . . ?
C12 C11 H11 121.2 . . ?
C16 C11 H11 121.2 . . ?
C79 C80 C81 117.8(11) . . ?
C79 C80 H80 121.1 . . ?
C81 C80 H80 121.1 . . ?
N017 C10 H10A 109.5 . . ?
N017 C10 H10B 109.5 . . ?
N017 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N015 C40 H40A 109.5 . . ?
N015 C40 H40B 109.5 . . ?
N015 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N019 C43 H43A 109.5 . . ?
N019 C43 H43B 109.5 . . ?
N019 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N016 C60 H60A 109.5 . . ?
N016 C60 H60B 109.5 . . ?
N016 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N014 C72 H72A 109.5 . . ?
N014 C72 H72B 109.5 . . ?
N014 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N015 C39 H39A 109.5 . . ?
N015 C39 H39B 109.5 . . ?
N015 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N019 C42 H42A 109.5 . . ?
N019 C42 H42B 109.5 . . ?
N019 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N014 C73 H73A 109.5 . . ?
N014 C73 H73B 109.5 . . ?
N014 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N019 C44 H44A 109.5 . . ?
N019 C44 H44B 109.5 . . ?
N019 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N017 C9 H9A 109.5 . . ?
N017 C9 H9B 109.5 . . ?
N017 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
F11 C26 C27 C28 -179.8(8) . . . . ?
F6 C55 C54 C53 -179.4(9) . . . . ?
F16 C3 C2 C1 -176.9(9) . . . . ?
F12 C29 C28 C27 180.0(8) . . . . ?
F10 C35 C34 C33 177.8(9) . . . . ?
F3 C64 C63 C62 -177.9(9) . . . . ?
F4 C67 C62 C63 178.0(10) . . . . ?
F2 C52 C53 C54 -179.4(9) . . . . ?
F8 C51 C50 C49 175.6(9) . . . . ?
F5 C81 C80 C79 -177.9(10) . . . . ?
F9 C32 C33 C34 -175.8(9) . . . . ?
F14 C15 C16 C11 -179.2(10) . . . . ?
F13 C12 C11 C16 179.7(10) . . . . ?
F15 C6 C1 C2 177.1(9) . . . . ?
N014 C75 C76 C77 91.2(10) . . . . ?
N014 C75 C76 C81 -90.5(11) . . . . ?
C25 C26 C27 C28 0.3(14) . . . . ?
C25 C30 C29 F12 -179.6(8) . . . . ?
C25 C30 C29 C28 -1.8(14) . . . . ?
C65 C66 C67 F4 -177.7(8) . . . . ?
C65 C66 C67 C62 -1.5(14) . . . . ?
C65 C64 C63 C62 -0.5(17) . . . . ?
C66 C65 C68 N00S 90.0(10) . . . . ?
C66 C65 C64 F3 178.2(8) . . . . ?
C66 C65 C64 C63 0.9(14) . . . . ?
C66 C67 C62 C63 1.9(17) . . . . ?
C14 C13 C12 F13 180.0(9) . . . . ?
C14 C13 C12 C11 4.4(17) . . . . ?
C14 C15 C16 C11 1.7(18) . . . . ?
C36 C37 C32 F9 178.2(8) . . . . ?
C36 C37 C32 C33 1.3(15) . . . . ?
C36 C35 C34 C33 3.2(15) . . . . ?
C26 C25 C30 C29 0.6(12) . . . . ?
C26 C25 C24 N00T 93.2(9) . . . . ?
C26 C27 C28 C29 -1.3(14) . . . . ?
C30 C25 C26 F11 -179.9(7) . . . . ?
C30 C25 C26 C27 0.1(12) . . . . ?
C30 C25 C24 N00T -87.5(9) . . . . ?
C30 C29 C28 C27 2.1(14) . . . . ?
C56 C55 C54 C53 0.5(15) . . . . ?
C56 C57 C52 F2 -179.3(8) . . . . ?
C56 C57 C52 C53 0.9(14) . . . . ?
C24 C25 C26 F11 -0.6(11) . . . . ?
C24 C25 C26 C27 179.4(8) . . . . ?
C24 C25 C30 C29 -178.7(8) . . . . ?
C4 C3 C2 C1 2.6(16) . . . . ?
C4 C5 C6 F15 -173.5(8) . . . . ?
C4 C5 C6 C1 6.0(16) . . . . ?
C46 C47 C48 F7 176.5(9) . . . . ?
C46 C47 C48 C49 -1.9(16) . . . . ?
C46 C51 C50 C49 0.6(15) . . . . ?
C13 C14 C17 N00V 91.7(10) . . . . ?
C13 C14 C15 F14 178.8(9) . . . . ?
C13 C14 C15 C16 -2.1(15) . . . . ?
C13 C12 C11 C16 -4.8(18) . . . . ?
C38 C36 C37 C32 -176.8(8) . . . . ?
C38 C36 C35 F10 -0.4(12) . . . . ?
C38 C36 C35 C34 174.4(8) . . . . ?
C3 C4 C5 C6 -5.0(13) . . . . ?
C3 C4 C7 N017 94.0(11) . . . . ?
C3 C2 C1 C6 -2.0(16) . . . . ?
C70 N00S C68 C65 -66.1(9) . . . . ?
C37 C36 C38 N015 -94.3(9) . . . . ?
C37 C36 C35 F10 -175.6(8) . . . . ?
C37 C36 C35 C34 -0.8(13) . . . . ?
C37 C32 C33 C34 1.0(16) . . . . ?
C71 N00S C68 C65 175.5(7) . . . . ?
C35 C36 C38 N015 90.8(10) . . . . ?
C35 C36 C37 C32 -1.4(13) . . . . ?
C35 C34 C33 C32 -3.2(16) . . . . ?
C77 C76 C81 F5 177.8(9) . . . . ?
C77 C76 C81 C80 0.7(15) . . . . ?
C21 N00T C24 C25 57.1(9) . . . . ?
C5 C4 C3 F16 -179.5(8) . . . . ?
C5 C4 C3 C2 1.0(14) . . . . ?
C5 C4 C7 N017 -90.1(10) . . . . ?
C5 C6 C1 C2 -2.3(17) . . . . ?
C58 C56 C55 F6 -2.1(12) . . . . ?
C58 C56 C55 C54 177.9(9) . . . . ?
C58 C56 C57 C52 -178.7(8) . . . . ?
C55 C56 C58 N016 92.5(10) . . . . ?
C55 C56 C57 C52 -1.4(12) . . . . ?
C55 C54 C53 C52 -1.0(15) . . . . ?
C68 C65 C66 C67 176.1(8) . . . . ?
C68 C65 C64 F3 2.1(13) . . . . ?
C68 C65 C64 C63 -175.2(10) . . . . ?
C57 C56 C58 N016 -90.4(10) . . . . ?
C57 C56 C55 F6 -179.4(7) . . . . ?
C57 C56 C55 C54 0.7(13) . . . . ?
C57 C52 C53 C54 0.3(15) . . . . ?
C75 C76 C81 F5 -0.6(15) . . . . ?
C75 C76 C81 C80 -177.7(10) . . . . ?
C20 N00V C17 C14 -66.8(10) . . . . ?
C76 C77 C78 F1 178.9(8) . . . . ?
C76 C77 C78 C79 -1.1(15) . . . . ?
C76 C81 C80 C79 -0.8(17) . . . . ?
C17 C14 C13 C12 174.3(8) . . . . ?
C17 C14 C15 F14 3.7(14) . . . . ?
C17 C14 C15 C16 -177.2(10) . . . . ?
C67 C62 C63 C64 -0.9(17) . . . . ?
C45 C46 C47 C48 -173.7(9) . . . . ?
C45 C46 C51 F8 -0.9(13) . . . . ?
C45 C46 C51 C50 174.1(9) . . . . ?
C64 C65 C66 C67 0.1(12) . . . . ?
C64 C65 C68 N00S -94.2(9) . . . . ?
C47 C46 C45 N019 -93.2(10) . . . . ?
C47 C46 C51 F8 -177.4(8) . . . . ?
C47 C46 C51 C50 -2.3(14) . . . . ?
C61 N016 C58 C56 54.2(10) . . . . ?
C51 C46 C45 N019 90.5(11) . . . . ?
C51 C46 C47 C48 2.9(13) . . . . ?
C7 C4 C3 F16 -3.4(13) . . . . ?
C7 C4 C3 C2 177.1(9) . . . . ?
C7 C4 C5 C6 178.7(9) . . . . ?
C15 C14 C13 C12 -0.8(13) . . . . ?
C15 C14 C17 N00V -93.5(10) . . . . ?
C15 C16 C11 C12 1.6(17) . . . . ?
C19 N00V C17 C14 175.2(8) . . . . ?
C50 C49 C48 F7 -178.3(9) . . . . ?
C50 C49 C48 C47 0.0(16) . . . . ?
C74 N014 C75 C76 -57.1(10) . . . . ?
C23 N00T C24 C25 -64.8(9) . . . . ?
C48 C49 C50 C51 0.6(15) . . . . ?
C41 N015 C38 C36 -64.4(10) . . . . ?
C59 N016 C58 C56 -67.7(10) . . . . ?
C69 N00S C68 C65 57.0(9) . . . . ?
C18 N00V C17 C14 55.5(10) . . . . ?
C22 N00T C24 C25 175.2(8) . . . . ?
C78 C77 C76 C75 178.6(8) . . . . ?
C78 C77 C76 C81 0.2(14) . . . . ?
C78 C79 C80 C81 0.0(17) . . . . ?
C8 N017 C7 C4 -62.6(11) . . . . ?
C80 C79 C78 F1 -179.0(10) . . . . ?
C80 C79 C78 C77 1.0(16) . . . . ?
C10 N017 C7 C4 58.4(12) . . . . ?
C40 N015 C38 C36 58.0(9) . . . . ?
C43 N019 C45 C46 171.7(9) . . . . ?
C60 N016 C58 C56 171.9(8) . . . . ?
C72 N014 C75 C76 65.3(10) . . . . ?
C39 N015 C38 C36 176.3(8) . . . . ?
C42 N019 C45 C46 53.6(11) . . . . ?
C73 N014 C75 C76 -173.7(8) . . . . ?
C44 N019 C45 C46 -68.1(11) . . . . ?
C9 N017 C7 C4 179.6(9) . . . . ?

_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 1.891
_oxdiff_exptl_absorpt_empirical_full_min 0.681
