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

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

data_1111
_database_code_depnum_ccdc_archive 'CCDC 2383640'
loop_
_audit_author_name
_audit_author_address
'Shengze Zhao'
;Nanjing University of Posts and Telecommunication
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(I), C15 H16 Mn0.5 N2 O'
_chemical_formula_sum            'C15 H16 I0.50 Mn0.50 N2 O'
_chemical_formula_weight         331.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.7479(8)
_cell_length_b                   12.2056(13)
_cell_length_c                   15.0826(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1426.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      33.43
_cell_measurement_theta_min      2.70
_shelx_estimated_absorpt_T_max   0.187
_shelx_estimated_absorpt_T_min   0.081
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.6997.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15261
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.438
_diffrn_reflns_theta_min         2.701
_diffrn_ambient_temperature      293.78
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                3017
_reflns_number_total             5281
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.058
_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)+(0.0168P)²+1.8409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C7(H7), C8(H8), C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.500000 0.500000 0.57731(4) 0.05980(18) Uani 1 2 d S T P . .
Mn1 Mn 0.000000 0.500000 0.34092(5) 0.02763(19) Uani 1 2 d S T P . .
O1 O 0.1490(5) 0.3793(3) 0.3412(2) 0.0374(8) Uani 1 1 d . . . . .
N1 N 0.1635(6) 0.5709(3) 0.2545(3) 0.0351(10) Uani 1 1 d . . . . .
N2 N 0.1362(6) 0.5740(3) 0.4432(3) 0.0338(9) Uani 1 1 d . . . . .
H2 H 0.242618 0.531833 0.451233 0.041 Uiso 1 1 calc R . . . .
C1 C 0.4072(9) 0.1755(7) 0.0393(5) 0.069(2) Uani 1 1 d . . . . .
H1 H 0.427697 0.100451 0.040412 0.083 Uiso 1 1 calc R . . . .
C2 C 0.4314(9) 0.2328(8) -0.0364(5) 0.077(3) Uani 1 1 d . . . . .
H2A H 0.468325 0.196704 -0.087285 0.093 Uiso 1 1 calc R . . . .
C3 C 0.4020(9) 0.3438(7) -0.0391(5) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.418753 0.381587 -0.091939 0.083 Uiso 1 1 calc R . . . .
C4 C 0.3482(8) 0.4000(6) 0.0349(4) 0.0547(17) Uani 1 1 d . . . . .
H4 H 0.329628 0.475218 0.031748 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3212(7) 0.3446(5) 0.1150(4) 0.0421(13) Uani 1 1 d . . . . .
C6 C 0.3502(8) 0.2305(5) 0.1176(4) 0.0521(16) Uani 1 1 d . . . . .
C7 C 0.3140(9) 0.1722(6) 0.1959(5) 0.0599(18) Uani 1 1 d . . . . .
H7 H 0.335194 0.097254 0.197404 0.072 Uiso 1 1 calc R . . . .
C8 C 0.2493(8) 0.2216(5) 0.2692(4) 0.0506(15) Uani 1 1 d . . . . .
H8 H 0.227010 0.180593 0.319892 0.061 Uiso 1 1 calc R . . . .
C9 C 0.2155(9) 0.3363(6) 0.2687(5) 0.0371(15) Uani 1 1 d . . . . .
C10 C 0.2562(7) 0.3976(5) 0.1938(4) 0.0382(12) Uani 1 1 d . . . . .
C11 C 0.2532(6) 0.5142(6) 0.1987(3) 0.0399(14) Uani 1 1 d . . . . .
H11 H 0.321361 0.552602 0.158566 0.048 Uiso 1 1 calc R . . . .
C12 C 0.2082(10) 0.6869(6) 0.2645(5) 0.0429(18) Uani 1 1 d . . . . .
H12A H 0.103993 0.730830 0.261919 0.052 Uiso 1 1 calc R . . . .
H12B H 0.282656 0.709153 0.216011 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3002(9) 0.7069(5) 0.3528(4) 0.0523(16) Uani 1 1 d . . . . .
H13A H 0.398630 0.658018 0.356706 0.063 Uiso 1 1 calc R . . . .
H13B H 0.343578 0.781411 0.353544 0.063 Uiso 1 1 calc R . . . .
C14 C 0.1871(9) 0.6897(4) 0.4331(4) 0.0465(14) Uani 1 1 d . . . . .
H14A H 0.248821 0.713092 0.485769 0.056 Uiso 1 1 calc R . . . .
H14B H 0.084301 0.734559 0.427674 0.056 Uiso 1 1 calc R . . . .
C15 C 0.0310(8) 0.5581(4) 0.5245(3) 0.0414(16) Uani 1 1 d . . . . .
H15A H -0.066448 0.608052 0.524621 0.050 Uiso 1 1 calc R . . . .
H15B H 0.100185 0.572284 0.576899 0.050 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.872(3) . ?
Mn1 O1 1.872(3) 2_565 ?
Mn1 N1 2.013(4) . ?
Mn1 N1 2.013(4) 2_565 ?
Mn1 N2 2.076(4) . ?
Mn1 N2 2.076(4) 2_565 ?
O1 C9 1.318(8) . ?
N1 C11 1.292(7) . ?
N1 C12 1.465(8) . ?
N2 C14 1.474(7) . ?
N2 C15 1.486(6) . ?
C1 C2 1.352(11) . ?
C1 C6 1.428(9) . ?
C2 C3 1.374(11) . ?
C3 C4 1.375(8) . ?
C4 C5 1.401(8) . ?
C5 C6 1.412(9) . ?
C5 C10 1.442(7) . ?
C6 C7 1.407(9) . ?
C7 C8 1.356(9) . ?
C8 C9 1.424(9) . ?
C9 C10 1.391(9) . ?
C10 C11 1.426(9) . ?
C12 C13 1.530(9) . ?
C13 C14 1.510(9) . ?
C15 C15 1.498(10) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 179.7(2) . 2_565 ?
O1 Mn1 N1 87.23(17) 2_565 2_565 ?
O1 Mn1 N1 92.96(17) . 2_565 ?
O1 Mn1 N1 92.96(17) 2_565 . ?
O1 Mn1 N1 87.23(17) . . ?
O1 Mn1 N2 91.57(16) . . ?
O1 Mn1 N2 88.22(16) . 2_565 ?
O1 Mn1 N2 88.22(16) 2_565 . ?
O1 Mn1 N2 91.57(16) 2_565 2_565 ?
N1 Mn1 N1 99.3(2) . 2_565 ?
N1 Mn1 N2 88.53(16) . . ?
N1 Mn1 N2 171.14(18) . 2_565 ?
N1 Mn1 N2 171.14(18) 2_565 . ?
N1 Mn1 N2 88.53(16) 2_565 2_565 ?
N2 Mn1 N2 84.0(2) . 2_565 ?
C9 O1 Mn1 123.5(4) . . ?
C11 N1 Mn1 122.0(4) . . ?
C11 N1 C12 117.2(5) . . ?
C12 N1 Mn1 119.8(4) . . ?
C14 N2 Mn1 118.5(3) . . ?
C14 N2 C15 110.9(4) . . ?
C15 N2 Mn1 106.1(3) . . ?
C2 C1 C6 119.9(7) . . ?
C1 C2 C3 120.8(7) . . ?
C4 C3 C2 121.2(8) . . ?
C3 C4 C5 120.3(7) . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 C10 123.1(6) . . ?
C6 C5 C10 118.4(6) . . ?
C5 C6 C1 119.4(7) . . ?
C7 C6 C1 121.2(6) . . ?
C7 C6 C5 119.3(6) . . ?
C8 C7 C6 122.3(6) . . ?
C7 C8 C9 120.0(7) . . ?
O1 C9 C8 117.3(6) . . ?
O1 C9 C10 123.3(6) . . ?
C10 C9 C8 119.4(6) . . ?
C9 C10 C5 120.5(5) . . ?
C9 C10 C11 119.4(5) . . ?
C11 C10 C5 119.7(5) . . ?
N1 C11 C10 125.3(5) . . ?
N1 C12 C13 110.7(5) . . ?
C14 C13 C12 114.0(6) . . ?
N2 C14 C13 111.8(4) . . ?
N2 C15 C15 107.4(4) . 2_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1111a
_database_code_depnum_ccdc_archive 'CCDC 2383643'
loop_
_audit_author_name
_audit_author_address
'Shengze Zhao'
;Nanjing University of Posts and Telecommunication
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C30 H32 Mn N4 O2'
_chemical_formula_sum            'C30 H32 Br Mn N4 O2'
_chemical_formula_weight         615.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8561(4)
_cell_length_b                   22.0032(11)
_cell_length_c                   18.1498(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.826(2)
_cell_angle_gamma                90
_cell_volume                     3081.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      53.85
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.621
_exptl_absorpt_coefficient_mu    1.756
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8292.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         1.470
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4691
_reflns_number_total             5657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.079
_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)+(0.0876P)²+2.8313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1531
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C20(H20),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.21730(5) 0.85799(2) 0.61410(3) 0.06106(18) Uani 1 1 d . . . . .
Mn1 Mn 0.26690(6) 0.72716(2) 0.57394(3) 0.03243(16) Uani 1 1 d . . . . .
O1 O 0.3687(3) 0.74611(10) 0.49091(13) 0.0345(5) Uani 1 1 d . . . . .
O2 O 0.1645(3) 0.71415(10) 0.65824(14) 0.0371(5) Uani 1 1 d . . . . .
N1 N 0.1122(4) 0.80192(13) 0.54470(18) 0.0408(7) Uani 1 1 d . . . . .
H1 H 0.020552 0.801074 0.576199 0.049 Uiso 1 1 calc R U . . .
N2 N 0.4289(4) 0.78616(13) 0.64026(18) 0.0408(7) Uani 1 1 d . . . . .
H2 H 0.523582 0.796527 0.612498 0.049 Uiso 1 1 calc R U . . .
N3 N 0.4436(3) 0.66248(12) 0.60024(15) 0.0321(6) Uani 1 1 d . . . . .
N4 N 0.0849(3) 0.67450(12) 0.51602(16) 0.0323(6) Uani 1 1 d . . . . .
C1 C -0.0263(4) 0.55256(16) 0.7272(2) 0.0410(8) Uani 1 1 d . . . . .
C2 C -0.0856(5) 0.49673(19) 0.7530(3) 0.0528(10) Uani 1 1 d . . . . .
H2A H -0.084421 0.491309 0.804977 0.063 Uiso 1 1 calc R U . . .
C3 C -0.1436(5) 0.45118(18) 0.7044(3) 0.0523(10) Uani 1 1 d . . . . .
H3 H -0.183854 0.414334 0.722421 0.063 Uiso 1 1 calc R U . . .
C4 C -0.1440(5) 0.45846(17) 0.6286(3) 0.0497(10) Uani 1 1 d . . . . .
H4 H -0.184562 0.426427 0.594699 0.060 Uiso 1 1 calc R U . . .
C5 C -0.0857(4) 0.51217(15) 0.6015(2) 0.0394(8) Uani 1 1 d . . . . .
H5 H -0.084686 0.516015 0.549473 0.047 Uiso 1 1 calc R U . . .
C6 C -0.0283(4) 0.56087(15) 0.6499(2) 0.0338(7) Uani 1 1 d . . . . .
C7 C 0.0350(4) 0.61729(14) 0.62438(19) 0.0316(7) Uani 1 1 d . . . . .
C8 C 0.1003(4) 0.66196(15) 0.6768(2) 0.0342(7) Uani 1 1 d . . . . .
C9 C 0.0942(5) 0.65308(17) 0.7535(2) 0.0422(8) Uani 1 1 d . . . . .
H9 H 0.133498 0.684439 0.788576 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0330(5) 0.60057(18) 0.7778(2) 0.0481(9) Uani 1 1 d . . . . .
H10 H 0.029910 0.595833 0.829558 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0088(4) 0.63149(14) 0.54620(19) 0.0326(7) Uani 1 1 d . . . . .
H11 H -0.071888 0.607120 0.513367 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0069(4) 0.69248(16) 0.4389(2) 0.0395(8) Uani 1 1 d . . . . .
H12A H -0.073828 0.660437 0.415356 0.047 Uiso 1 1 calc R U . . .
H12B H 0.098805 0.697302 0.408776 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0910(5) 0.75238(19) 0.4402(2) 0.0498(10) Uani 1 1 d . . . . .
H13A H -0.157652 0.760373 0.389178 0.060 Uiso 1 1 calc R U . . .
H13B H -0.175311 0.747759 0.474075 0.060 Uiso 1 1 calc R U . . .
C14 C 0.0218(5) 0.80686(17) 0.4652(2) 0.0485(9) Uani 1 1 d . . . . .
H14A H 0.109082 0.811048 0.432672 0.058 Uiso 1 1 calc R U . . .
H14B H -0.050830 0.843944 0.459204 0.058 Uiso 1 1 calc R U . . .
C15 C 0.2214(6) 0.85553(17) 0.5682(3) 0.0559(11) Uani 1 1 d . . . . .
H15A H 0.147721 0.891768 0.570237 0.067 Uiso 1 1 calc R U . . .
H15B H 0.298063 0.863508 0.531774 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3289(5) 0.84293(18) 0.6449(3) 0.0540(11) Uani 1 1 d . . . . .
H16A H 0.408944 0.877221 0.660774 0.065 Uiso 1 1 calc R U . . .
H16B H 0.252523 0.838120 0.682116 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5139(6) 0.76479(19) 0.7155(2) 0.0528(10) Uani 1 1 d . . . . .
H17A H 0.424147 0.755833 0.745657 0.063 Uiso 1 1 calc R U . . .
H17B H 0.588743 0.797581 0.741211 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6223(5) 0.7086(2) 0.7118(2) 0.0553(11) Uani 1 1 d . . . . .
H18A H 0.685391 0.699102 0.763018 0.066 Uiso 1 1 calc R U . . .
H18B H 0.709669 0.717674 0.680538 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5196(5) 0.65236(16) 0.67996(19) 0.0401(8) Uani 1 1 d . . . . .
H19A H 0.597216 0.616555 0.684884 0.048 Uiso 1 1 calc R U . . .
H19B H 0.426345 0.644222 0.708518 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5193(4) 0.63547(14) 0.55148(19) 0.0323(7) Uani 1 1 d . . . . .
H20 H 0.599459 0.604099 0.569476 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4923(4) 0.64893(14) 0.47295(19) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.4288(4) 0.70674(14) 0.44786(19) 0.0313(7) Uani 1 1 d . . . . .
C23 C 0.4335(4) 0.72432(16) 0.3727(2) 0.0385(8) Uani 1 1 d . . . . .
H23 H 0.397819 0.764215 0.356727 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4870(4) 0.68617(16) 0.3234(2) 0.0402(8) Uani 1 1 d . . . . .
H24 H 0.486400 0.699395 0.273528 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5449(4) 0.62577(16) 0.34555(19) 0.0352(7) Uani 1 1 d . . . . .
C26 C 0.5496(4) 0.60766(14) 0.42105(18) 0.0310(7) Uani 1 1 d . . . . .
C27 C 0.6055(4) 0.54767(15) 0.4407(2) 0.0363(7) Uani 1 1 d . . . . .
H27 H 0.610257 0.534058 0.490766 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6527(5) 0.50896(17) 0.3893(2) 0.0461(9) Uani 1 1 d . . . . .
H28 H 0.690081 0.469002 0.404198 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6471(5) 0.52699(19) 0.3155(2) 0.0483(9) Uani 1 1 d . . . . .
H29 H 0.679942 0.499568 0.280179 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5934(5) 0.58509(18) 0.2939(2) 0.0442(8) Uani 1 1 d . . . . .
H30 H 0.589419 0.597623 0.243549 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.880(2) . ?
Mn1 O2 1.880(2) . ?
Mn1 N1 2.055(3) . ?
Mn1 N2 2.044(3) . ?
Mn1 N3 1.983(3) . ?
Mn1 N4 1.982(3) . ?
O1 C22 1.313(4) . ?
O2 C8 1.323(4) . ?
N1 H1 1.0000 . ?
N1 C14 1.487(5) . ?
N1 C15 1.474(5) . ?
N2 H2 1.0000 . ?
N2 C16 1.486(5) . ?
N2 C17 1.480(5) . ?
N3 C19 1.475(4) . ?
N3 C20 1.299(4) . ?
N4 C11 1.294(4) . ?
N4 C12 1.473(4) . ?
C1 C2 1.423(5) . ?
C1 C6 1.412(5) . ?
C1 C10 1.420(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.355(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(5) . ?
C6 C7 1.446(5) . ?
C7 C8 1.397(5) . ?
C7 C11 1.430(5) . ?
C8 C9 1.416(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.356(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.512(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.432(5) . ?
C21 C22 1.410(4) . ?
C21 C26 1.440(5) . ?
C22 C23 1.425(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.437(5) . ?
C25 C26 1.421(5) . ?
C25 C30 1.400(5) . ?
C26 C27 1.416(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(6) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 N1 86.30(11) . . ?
O1 Mn1 N2 91.13(12) . . ?
O1 Mn1 N3 88.18(11) . . ?
O1 Mn1 N4 94.45(11) . . ?
O2 Mn1 O1 175.95(10) . . ?
O2 Mn1 N1 90.53(12) . . ?
O2 Mn1 N2 86.08(12) . . ?
O2 Mn1 N3 94.70(11) . . ?
O2 Mn1 N4 88.06(11) . . ?
N2 Mn1 N1 85.20(12) . . ?
N3 Mn1 N1 171.97(11) . . ?
N3 Mn1 N2 89.08(11) . . ?
N4 Mn1 N1 89.90(11) . . ?
N4 Mn1 N2 172.32(12) . . ?
N4 Mn1 N3 96.36(11) . . ?
C22 O1 Mn1 125.8(2) . . ?
C8 O2 Mn1 125.5(2) . . ?
Mn1 N1 H1 107.0 . . ?
C14 N1 Mn1 117.4(2) . . ?
C14 N1 H1 107.0 . . ?
C15 N1 Mn1 106.4(2) . . ?
C15 N1 H1 107.0 . . ?
C15 N1 C14 111.6(3) . . ?
Mn1 N2 H2 106.7 . . ?
C16 N2 Mn1 106.8(2) . . ?
C16 N2 H2 106.7 . . ?
C17 N2 Mn1 117.7(2) . . ?
C17 N2 H2 106.7 . . ?
C17 N2 C16 111.5(3) . . ?
C19 N3 Mn1 118.7(2) . . ?
C20 N3 Mn1 123.6(2) . . ?
C20 N3 C19 116.5(3) . . ?
C11 N4 Mn1 123.2(2) . . ?
C11 N4 C12 117.1(3) . . ?
C12 N4 Mn1 118.5(2) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C10 119.2(3) . . ?
C10 C1 C2 121.2(4) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 119.3(3) . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 122.9(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 C11 119.2(3) . . ?
C11 C7 C6 120.8(3) . . ?
O2 C8 C7 123.1(3) . . ?
O2 C8 C9 117.1(3) . . ?
C7 C8 C9 119.8(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C1 C10 H10 119.4 . . ?
C9 C10 C1 121.1(4) . . ?
C9 C10 H10 119.4 . . ?
N4 C11 C7 126.0(3) . . ?
N4 C11 H11 117.0 . . ?
C7 C11 H11 117.0 . . ?
N4 C12 H12A 109.7 . . ?
N4 C12 H12B 109.7 . . ?
N4 C12 C13 109.8(3) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 114.9(3) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N1 C14 C13 112.4(3) . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N1 C15 H15A 110.0 . . ?
N1 C15 H15B 110.0 . . ?
N1 C15 C16 108.3(3) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N2 C16 C15 108.2(3) . . ?
N2 C16 H16A 110.1 . . ?
N2 C16 H16B 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
N2 C17 C18 112.3(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.7(3) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
N3 C19 C18 109.6(3) . . ?
N3 C19 H19A 109.7 . . ?
N3 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N3 C20 H20 117.2 . . ?
N3 C20 C21 125.6(3) . . ?
C21 C20 H20 117.2 . . ?
C20 C21 C26 121.0(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 C26 119.5(3) . . ?
O1 C22 C21 123.2(3) . . ?
O1 C22 C23 117.9(3) . . ?
C21 C22 C23 118.9(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 118.6(3) . . ?
C30 C25 C24 121.1(3) . . ?
C30 C25 C26 120.4(3) . . ?
C25 C26 C21 120.0(3) . . ?
C27 C26 C21 122.9(3) . . ?
C27 C26 C25 117.1(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C22 C21 -27.4(4) . . . . ?
Mn1 O1 C22 C23 154.1(2) . . . . ?
Mn1 O2 C8 C7 -27.2(4) . . . . ?
Mn1 O2 C8 C9 154.9(3) . . . . ?
Mn1 N1 C14 C13 56.9(4) . . . . ?
Mn1 N1 C15 C16 -42.3(4) . . . . ?
Mn1 N2 C16 C15 -40.2(4) . . . . ?
Mn1 N2 C17 C18 58.4(4) . . . . ?
Mn1 N3 C19 C18 -64.5(4) . . . . ?
Mn1 N3 C20 C21 2.0(5) . . . . ?
Mn1 N4 C11 C7 3.6(5) . . . . ?
Mn1 N4 C12 C13 -64.3(3) . . . . ?
O1 C22 C23 C24 -177.4(3) . . . . ?
O2 C8 C9 C10 -178.9(3) . . . . ?
N1 Mn1 O1 C22 -146.4(3) . . . . ?
N1 Mn1 O2 C8 129.7(3) . . . . ?
N1 C15 C16 N2 56.2(4) . . . . ?
N2 Mn1 O1 C22 128.5(2) . . . . ?
N2 Mn1 O2 C8 -145.1(3) . . . . ?
N2 C17 C18 C19 -64.3(5) . . . . ?
N3 Mn1 O1 C22 39.4(2) . . . . ?
N3 Mn1 O2 C8 -56.4(3) . . . . ?
N3 C20 C21 C22 23.0(5) . . . . ?
N3 C20 C21 C26 -165.1(3) . . . . ?
N4 Mn1 O1 C22 -56.8(2) . . . . ?
N4 Mn1 O2 C8 39.8(3) . . . . ?
N4 C12 C13 C14 67.2(4) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C1 C6 C7 C8 1.3(5) . . . . ?
C1 C6 C7 C11 -169.5(3) . . . . ?
C2 C1 C6 C5 -1.6(5) . . . . ?
C2 C1 C6 C7 -178.9(3) . . . . ?
C2 C1 C10 C9 178.1(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C1 2.1(5) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C5 C6 C7 C8 -175.8(3) . . . . ?
C5 C6 C7 C11 13.3(5) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C6 C1 C10 C9 -2.7(6) . . . . ?
C6 C7 C8 O2 178.3(3) . . . . ?
C6 C7 C8 C9 -3.8(5) . . . . ?
C6 C7 C11 N4 -166.8(3) . . . . ?
C7 C8 C9 C10 3.1(5) . . . . ?
C8 C7 C11 N4 22.4(5) . . . . ?
C8 C9 C10 C1 0.2(6) . . . . ?
C10 C1 C2 C3 179.4(4) . . . . ?
C10 C1 C6 C5 179.2(3) . . . . ?
C10 C1 C6 C7 1.9(5) . . . . ?
C11 N4 C12 C13 103.6(3) . . . . ?
C11 C7 C8 O2 -10.7(5) . . . . ?
C11 C7 C8 C9 167.2(3) . . . . ?
C12 N4 C11 C7 -163.6(3) . . . . ?
C12 C13 C14 N1 -64.7(5) . . . . ?
C14 N1 C15 C16 -171.5(3) . . . . ?
C15 N1 C14 C13 -179.9(3) . . . . ?
C16 N2 C17 C18 -177.6(3) . . . . ?
C17 N2 C16 C15 -170.1(3) . . . . ?
C17 C18 C19 N3 66.0(5) . . . . ?
C19 N3 C20 C21 -165.6(3) . . . . ?
C20 N3 C19 C18 103.8(4) . . . . ?
C20 C21 C22 O1 -10.4(5) . . . . ?
C20 C21 C22 C23 168.0(3) . . . . ?
C20 C21 C26 C25 -170.7(3) . . . . ?
C20 C21 C26 C27 11.9(5) . . . . ?
C21 C22 C23 C24 4.0(5) . . . . ?
C21 C26 C27 C28 177.5(3) . . . . ?
C22 C21 C26 C25 1.2(4) . . . . ?
C22 C21 C26 C27 -176.3(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C23 C24 C25 C30 177.2(3) . . . . ?
C24 C25 C26 C21 1.8(5) . . . . ?
C24 C25 C26 C27 179.4(3) . . . . ?
C24 C25 C30 C29 -179.3(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C21 C22 O1 177.6(3) . . . . ?
C26 C21 C22 C23 -4.0(4) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C28 C29 C30 C25 0.0(6) . . . . ?
C30 C25 C26 C21 -177.3(3) . . . . ?
C30 C25 C26 C27 0.2(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.512 0.000 0.500 286.4 66.4 ?
2 -0.245 0.500 0.000 286.4 66.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1111a_sq
_database_code_depnum_ccdc_archive 'CCDC 2383645'
loop_
_audit_author_name
_audit_author_address
'Shengze Zhao'
;Nanjing University of Posts and Telecommunication
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 F3 I3, Br, C30 H32 Mn N4 O2, 3.6[H2O]'
_chemical_formula_sum            'C36 H32 Br F3 I3 Mn N4 O2'
_chemical_formula_weight         1125.20
_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 0.0033 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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   40.712(3)
_cell_length_b                   15.1137(11)
_cell_length_c                   26.7660(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16470(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7304
_cell_measurement_temperature    293.79
_cell_measurement_theta_max      25.348
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8608
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.524
_exptl_transmission_factor_min   0.354
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24862
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      293.79
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.955
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                6264
_reflns_number_total             7301
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Flack x determined using 2711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0127P)²+238.7976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3A), C6(H6), C7(H7), C8(H8), C11(H11), C20(H20),
 C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30)
;
_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
I1 I 0.41949(2) 0.56922(5) 0.72326(3) 0.0490(2) Uani 1 1 d . . . . .
I2 I 0.30011(3) 0.67894(8) 0.60247(3) 0.0725(3) Uani 1 1 d . . . . .
I3 I 0.29309(2) 0.67539(6) 0.82672(3) 0.0529(2) Uani 1 1 d . . . . .
F1 F 0.37229(18) 0.6110(6) 0.6325(2) 0.064(2) Uani 1 1 d . . . . .
F2 F 0.27391(16) 0.6856(5) 0.7130(3) 0.067(2) Uani 1 1 d . . . . .
F3 F 0.36714(16) 0.6136(6) 0.8064(2) 0.058(2) Uani 1 1 d . . . . .
C31 C 0.3545(3) 0.6249(9) 0.6747(4) 0.049(3) Uani 1 1 d . . . . .
C32 C 0.3700(3) 0.6115(8) 0.7191(5) 0.044(3) Uani 1 1 d . . . . .
C33 C 0.3524(3) 0.6249(8) 0.7624(4) 0.042(3) Uani 1 1 d . . . . .
C34 C 0.3196(3) 0.6496(8) 0.7606(4) 0.044(3) Uani 1 1 d . . . . .
C35 C 0.3055(3) 0.6627(8) 0.7148(5) 0.050(3) Uani 1 1 d . . . . .
C36 C 0.3230(3) 0.6503(9) 0.6709(4) 0.048(3) Uani 1 1 d . . . . .
Br1 Br 0.250000 0.250000 0.42766(7) 0.0596(5) Uani 1 2 d S T P . .
Br2 Br 0.500000 0.500000 0.74117(7) 0.0504(4) Uani 1 2 d S T P . .
Mn1 Mn 0.32006(4) 0.50363(11) 0.40791(6) 0.0347(4) Uani 1 1 d . . . . .
O1 O 0.33750(18) 0.5618(5) 0.4644(3) 0.0406(17) Uani 1 1 d . . . . .
O2 O 0.30046(18) 0.4456(5) 0.3539(3) 0.0413(18) Uani 1 1 d . . . . .
N1 N 0.3415(2) 0.5938(6) 0.3662(3) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.2784(2) 0.5804(6) 0.4117(4) 0.045(2) Uani 1 1 d . . . . .
H2 H 0.282782 0.628504 0.435295 0.054 Uiso 1 1 calc R U . . .
N3 N 0.2958(2) 0.4244(6) 0.4572(4) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.286876 0.375203 0.437583 0.056 Uiso 1 1 calc R U . . .
N4 N 0.3560(2) 0.4169(6) 0.4045(3) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.4142(3) 0.3291(9) 0.2223(6) 0.070(4) Uani 1 1 d . . . . .
H1 H 0.436488 0.315916 0.221421 0.084 Uiso 1 1 calc R U . . .
C2 C 0.3965(5) 0.3270(10) 0.1784(5) 0.077(5) Uani 1 1 d . . . . .
H2A H 0.406694 0.311213 0.148644 0.092 Uiso 1 1 calc R U . . .
C3 C 0.3649(4) 0.3476(10) 0.1790(5) 0.064(4) Uani 1 1 d . . . . .
H3A H 0.353116 0.348422 0.149244 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3485(3) 0.3684(8) 0.2248(4) 0.050(3) Uani 1 1 d . . . . .
C5 C 0.3659(3) 0.3695(7) 0.2697(4) 0.042(3) Uani 1 1 d . . . . .
C6 C 0.3999(4) 0.3503(9) 0.2678(5) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.412462 0.351775 0.296767 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3140(3) 0.3873(9) 0.2257(5) 0.058(3) Uani 1 1 d . . . . .
H7 H 0.301792 0.383511 0.196423 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2991(3) 0.4105(9) 0.2687(4) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.276651 0.421218 0.268838 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3173(2) 0.4190(7) 0.3142(4) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.3499(3) 0.3950(7) 0.3152(4) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.3651(3) 0.3804(8) 0.3628(4) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.382932 0.341892 0.363861 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3699(4) 0.3789(9) 0.4506(5) 0.060(4) Uani 1 1 d . . . . .
H12A H 0.378546 0.425886 0.471559 0.072 Uiso 1 1 calc R U . . .
H12B H 0.387897 0.339333 0.442312 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3435(4) 0.3282(9) 0.4789(6) 0.074(4) Uani 1 1 d . . . . .
H13A H 0.334780 0.282713 0.457051 0.088 Uiso 1 1 calc R U . . .
H13B H 0.353645 0.298862 0.507157 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3153(4) 0.3839(10) 0.4977(5) 0.066(4) Uani 1 1 d . . . . .
H14A H 0.301037 0.347142 0.517953 0.080 Uiso 1 1 calc R U . . .
H14B H 0.323962 0.430399 0.518926 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2675(3) 0.4736(9) 0.4760(5) 0.054(3) Uani 1 1 d . . . . .
H15A H 0.274377 0.514246 0.502048 0.065 Uiso 1 1 calc R U . . .
H15B H 0.251500 0.433078 0.490114 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2527(3) 0.5230(9) 0.4343(5) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.234650 0.558968 0.446335 0.071 Uiso 1 1 calc R U . . .
H16B H 0.244280 0.482177 0.409471 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2671(3) 0.6216(9) 0.3642(5) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.247534 0.656319 0.370719 0.068 Uiso 1 1 calc R U . . .
H17B H 0.261260 0.575228 0.340763 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2929(4) 0.6805(9) 0.3407(5) 0.063(4) Uani 1 1 d . . . . .
H18A H 0.299259 0.725346 0.364742 0.075 Uiso 1 1 calc R U . . .
H18B H 0.283245 0.710500 0.312223 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3234(3) 0.6319(8) 0.3235(4) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.317215 0.584928 0.300732 0.057 Uiso 1 1 calc R U . . .
H19B H 0.337630 0.672580 0.305663 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3690(3) 0.6317(8) 0.3781(4) 0.040(3) Uani 1 1 d . . . . .
H20 H 0.378567 0.668950 0.354578 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3855(3) 0.6204(8) 0.4245(4) 0.038(3) Uani 1 1 d . . . . .
C22 C 0.3677(3) 0.5940(7) 0.4668(5) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.3814(4) 0.6077(9) 0.5149(4) 0.054(3) Uani 1 1 d . . . . .
H23 H 0.368593 0.595987 0.542860 0.064 Uiso 1 1 calc R U . . .
C24 C 0.4120(3) 0.6369(9) 0.5214(5) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.420451 0.642937 0.553485 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4317(3) 0.6586(8) 0.4794(5) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.4183(3) 0.6512(8) 0.4313(4) 0.048(3) Uani 1 1 d . . . . .
C27 C 0.4395(3) 0.6708(11) 0.3907(5) 0.068(4) Uani 1 1 d . . . . .
H27 H 0.431711 0.662922 0.358333 0.082 Uiso 1 1 calc R U . . .
C28 C 0.4712(4) 0.7011(13) 0.3972(7) 0.091(6) Uani 1 1 d . . . . .
H28 H 0.483899 0.715768 0.369528 0.110 Uiso 1 1 calc R U . . .
C29 C 0.4844(4) 0.7098(12) 0.4448(7) 0.088(5) Uani 1 1 d . . . . .
H29 H 0.505890 0.728890 0.449130 0.106 Uiso 1 1 calc R U . . .
C30 C 0.4651(4) 0.6900(11) 0.4851(7) 0.082(5) Uani 1 1 d . . . . .
H30 H 0.473742 0.696808 0.517018 0.099 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
I1 C32 2.116(10) . ?
I2 C36 2.101(10) . ?
I3 C34 2.109(11) . ?
F1 C31 1.357(13) . ?
F2 C35 1.332(12) . ?
F3 C33 1.331(12) . ?
C31 C32 1.361(17) . ?
C31 C36 1.343(16) . ?
C32 C33 1.379(16) . ?
C33 C34 1.389(16) . ?
C34 C35 1.368(16) . ?
C35 C36 1.386(17) . ?
Mn1 O1 1.888(8) . ?
Mn1 O2 1.870(7) . ?
Mn1 N1 1.966(9) . ?
Mn1 N2 2.059(9) . ?
Mn1 N3 2.038(10) . ?
Mn1 N4 1.968(9) . ?
O1 C22 1.324(12) . ?
O2 C9 1.325(13) . ?
N1 C19 1.476(14) . ?
N1 C20 1.296(15) . ?
N2 H2 0.9800 . ?
N2 C16 1.486(16) . ?
N2 C17 1.487(15) . ?
N3 H3 0.9800 . ?
N3 C14 1.477(16) . ?
N3 C15 1.462(15) . ?
N4 C11 1.299(14) . ?
N4 C12 1.474(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.38(2) . ?
C1 C6 1.387(19) . ?
C2 H2A 0.9300 . ?
C2 C3 1.33(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.428(16) . ?
C4 C5 1.395(17) . ?
C4 C7 1.434(18) . ?
C5 C6 1.414(18) . ?
C5 C10 1.435(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.347(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.431(15) . ?
C9 C10 1.378(15) . ?
C10 C11 1.432(16) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.521(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.51(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.472(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(19) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.424(15) . ?
C21 C22 1.401(16) . ?
C21 C26 1.426(16) . ?
C22 C23 1.418(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.333(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.419(19) . ?
C25 C26 1.404(16) . ?
C25 C30 1.448(19) . ?
C26 C27 1.419(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.37(2) . ?
C30 H30 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
F1 C31 C32 117.2(10) . . ?
C36 C31 F1 119.4(11) . . ?
C36 C31 C32 123.4(11) . . ?
C31 C32 I1 122.1(9) . . ?
C31 C32 C33 118.2(9) . . ?
C33 C32 I1 119.7(8) . . ?
F3 C33 C32 119.3(10) . . ?
F3 C33 C34 120.0(10) . . ?
C32 C33 C34 120.6(10) . . ?
C33 C34 I3 120.7(8) . . ?
C35 C34 I3 120.8(8) . . ?
C35 C34 C33 118.3(10) . . ?
F2 C35 C34 118.2(11) . . ?
F2 C35 C36 120.2(11) . . ?
C34 C35 C36 121.6(10) . . ?
C31 C36 I2 123.2(9) . . ?
C31 C36 C35 117.9(10) . . ?
C35 C36 I2 118.8(8) . . ?
O1 Mn1 N1 88.0(4) . . ?
O1 Mn1 N2 90.5(4) . . ?
O1 Mn1 N3 86.4(4) . . ?
O1 Mn1 N4 93.9(4) . . ?
O2 Mn1 O1 176.7(3) . . ?
O2 Mn1 N1 94.3(4) . . ?
O2 Mn1 N2 87.1(4) . . ?
O2 Mn1 N3 91.1(4) . . ?
O2 Mn1 N4 88.3(4) . . ?
N1 Mn1 N2 90.1(4) . . ?
N1 Mn1 N3 172.0(4) . . ?
N1 Mn1 N4 96.1(4) . . ?
N3 Mn1 N2 84.3(4) . . ?
N4 Mn1 N2 172.5(4) . . ?
N4 Mn1 N3 89.9(4) . . ?
C22 O1 Mn1 124.0(7) . . ?
C9 O2 Mn1 122.7(6) . . ?
C19 N1 Mn1 119.2(7) . . ?
C20 N1 Mn1 123.4(8) . . ?
C20 N1 C19 116.6(10) . . ?
Mn1 N2 H2 107.4 . . ?
C16 N2 Mn1 105.6(7) . . ?
C16 N2 H2 107.4 . . ?
C17 N2 Mn1 116.7(7) . . ?
C17 N2 H2 107.4 . . ?
C17 N2 C16 112.1(10) . . ?
Mn1 N3 H3 106.2 . . ?
C14 N3 Mn1 117.2(8) . . ?
C14 N3 H3 106.2 . . ?
C15 N3 Mn1 107.8(7) . . ?
C15 N3 H3 106.2 . . ?
C15 N3 C14 112.5(10) . . ?
C11 N4 Mn1 122.3(8) . . ?
C11 N4 C12 116.5(10) . . ?
C12 N4 Mn1 120.4(8) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.3(14) . . ?
C6 C1 H1 118.9 . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 C1 119.5(13) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 121.0(15) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 C7 121.1(12) . . ?
C5 C4 C3 120.3(12) . . ?
C5 C4 C7 118.7(11) . . ?
C4 C5 C6 117.6(11) . . ?
C4 C5 C10 120.4(11) . . ?
C6 C5 C10 121.9(12) . . ?
C1 C6 C5 119.3(14) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C4 C7 H7 119.8 . . ?
C8 C7 C4 120.5(12) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(11) . . ?
C9 C8 H8 119.4 . . ?
O2 C9 C8 116.2(9) . . ?
O2 C9 C10 124.3(10) . . ?
C10 C9 C8 119.4(10) . . ?
C9 C10 C5 119.4(10) . . ?
C9 C10 C11 118.4(10) . . ?
C11 C10 C5 121.2(10) . . ?
N4 C11 C10 125.1(11) . . ?
N4 C11 H11 117.4 . . ?
C10 C11 H11 117.4 . . ?
N4 C12 H12A 109.7 . . ?
N4 C12 H12B 109.7 . . ?
N4 C12 C13 109.9(11) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.1(12) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N3 C14 C13 113.3(11) . . ?
N3 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
N3 C15 C16 108.6(10) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
N2 C16 H16A 110.0 . . ?
N2 C16 H16B 110.0 . . ?
C15 C16 N2 108.6(11) . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 H17A 109.0 . . ?
N2 C17 H17B 109.0 . . ?
N2 C17 C18 112.8(10) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.2(11) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
N1 C19 C18 111.3(10) . . ?
N1 C19 H19A 109.4 . . ?
N1 C19 H19B 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
N1 C20 H20 117.7 . . ?
N1 C20 C21 124.6(10) . . ?
C21 C20 H20 117.7 . . ?
C22 C21 C20 119.7(10) . . ?
C22 C21 C26 118.3(10) . . ?
C26 C21 C20 120.9(10) . . ?
O1 C22 C21 123.1(10) . . ?
O1 C22 C23 117.6(11) . . ?
C21 C22 C23 119.2(10) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(13) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(12) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C30 121.7(13) . . ?
C26 C25 C24 119.1(11) . . ?
C26 C25 C30 119.2(13) . . ?
C25 C26 C21 120.5(11) . . ?
C25 C26 C27 116.7(11) . . ?
C27 C26 C21 122.7(11) . . ?
C26 C27 H27 118.6 . . ?
C28 C27 C26 122.7(14) . . ?
C28 C27 H27 118.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(15) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.8(14) . . ?
C29 C30 H30 119.1 . . ?

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
I1 C32 C33 F3 2.1(16) . . . . ?
I1 C32 C33 C34 -177.7(9) . . . . ?
I3 C34 C35 F2 -5.1(16) . . . . ?
I3 C34 C35 C36 176.8(10) . . . . ?
F1 C31 C32 I1 -0.7(16) . . . . ?
F1 C31 C32 C33 -179.7(11) . . . . ?
F1 C31 C36 I2 -4.7(18) . . . . ?
F1 C31 C36 C35 179.1(11) . . . . ?
F2 C35 C36 I2 5.3(16) . . . . ?
F2 C35 C36 C31 -178.3(12) . . . . ?
F3 C33 C34 I3 2.9(16) . . . . ?
F3 C33 C34 C35 178.4(11) . . . . ?
C31 C32 C33 F3 -178.9(12) . . . . ?
C31 C32 C33 C34 1.3(18) . . . . ?
C32 C31 C36 I2 175.8(10) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
C32 C33 C34 I3 -177.3(9) . . . . ?
C32 C33 C34 C35 -1.8(19) . . . . ?
C33 C34 C35 F2 179.4(11) . . . . ?
C33 C34 C35 C36 1.3(18) . . . . ?
C34 C35 C36 I2 -176.6(10) . . . . ?
C34 C35 C36 C31 -0.2(19) . . . . ?
C36 C31 C32 I1 178.8(10) . . . . ?
C36 C31 C32 C33 -0.2(19) . . . . ?
Mn1 O1 C22 C21 25.8(14) . . . . ?
Mn1 O1 C22 C23 -158.6(8) . . . . ?
Mn1 O2 C9 C8 -154.7(8) . . . . ?
Mn1 O2 C9 C10 29.1(15) . . . . ?
Mn1 N1 C19 C18 62.3(12) . . . . ?
Mn1 N1 C20 C21 -6.7(16) . . . . ?
Mn1 N2 C16 C15 42.6(11) . . . . ?
Mn1 N2 C17 C18 -58.2(13) . . . . ?
Mn1 N3 C14 C13 -57.5(14) . . . . ?
Mn1 N3 C15 C16 40.2(11) . . . . ?
Mn1 N4 C11 C10 -2.6(17) . . . . ?
Mn1 N4 C12 C13 61.5(13) . . . . ?
O1 C22 C23 C24 177.5(12) . . . . ?
O2 C9 C10 C5 -178.3(10) . . . . ?
O2 C9 C10 C11 13.1(16) . . . . ?
N1 Mn1 O1 C22 -41.5(8) . . . . ?
N1 Mn1 O2 C9 52.2(9) . . . . ?
N1 C20 C21 C22 -23.6(18) . . . . ?
N1 C20 C21 C26 168.5(11) . . . . ?
N2 Mn1 O1 C22 -131.6(8) . . . . ?
N2 Mn1 O2 C9 142.1(9) . . . . ?
N2 C17 C18 C19 65.0(15) . . . . ?
N3 Mn1 O1 C22 144.2(8) . . . . ?
N3 Mn1 O2 C9 -133.7(8) . . . . ?
N3 C15 C16 N2 -56.3(13) . . . . ?
N4 Mn1 O1 C22 54.5(8) . . . . ?
N4 Mn1 O2 C9 -43.8(8) . . . . ?
N4 C12 C13 C14 -64.0(16) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C2 C3 C4 C7 -177.5(14) . . . . ?
C3 C4 C5 C6 0.7(18) . . . . ?
C3 C4 C5 C10 176.7(12) . . . . ?
C3 C4 C7 C8 -177.2(13) . . . . ?
C4 C5 C6 C1 -1.7(19) . . . . ?
C4 C5 C10 C9 -0.4(17) . . . . ?
C4 C5 C10 C11 167.8(11) . . . . ?
C4 C7 C8 C9 1(2) . . . . ?
C5 C4 C7 C8 3.8(19) . . . . ?
C5 C10 C11 N4 165.0(12) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C6 C5 C10 C9 175.4(11) . . . . ?
C6 C5 C10 C11 -16.4(18) . . . . ?
C7 C4 C5 C6 179.7(12) . . . . ?
C7 C4 C5 C10 -4.3(17) . . . . ?
C7 C8 C9 O2 177.4(12) . . . . ?
C7 C8 C9 C10 -6.3(19) . . . . ?
C8 C9 C10 C5 5.6(16) . . . . ?
C8 C9 C10 C11 -163.0(11) . . . . ?
C9 C10 C11 N4 -26.6(17) . . . . ?
C10 C5 C6 C1 -177.6(12) . . . . ?
C11 N4 C12 C13 -108.3(13) . . . . ?
C12 N4 C11 C10 167.0(11) . . . . ?
C12 C13 C14 N3 64.4(17) . . . . ?
C14 N3 C15 C16 171.0(11) . . . . ?
C15 N3 C14 C13 176.6(11) . . . . ?
C16 N2 C17 C18 179.8(10) . . . . ?
C17 N2 C16 C15 170.7(10) . . . . ?
C17 C18 C19 N1 -65.4(14) . . . . ?
C19 N1 C20 C21 163.1(11) . . . . ?
C20 N1 C19 C18 -108.0(12) . . . . ?
C20 C21 C22 O1 14.0(17) . . . . ?
C20 C21 C22 C23 -161.5(11) . . . . ?
C20 C21 C26 C25 165.2(11) . . . . ?
C20 C21 C26 C27 -18(2) . . . . ?
C21 C22 C23 C24 -6.7(18) . . . . ?
C21 C26 C27 C28 179.6(15) . . . . ?
C22 C21 C26 C25 -2.9(17) . . . . ?
C22 C21 C26 C27 173.4(13) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C30 -179.7(14) . . . . ?
C24 C25 C26 C21 -1.4(18) . . . . ?
C24 C25 C26 C27 -177.9(13) . . . . ?
C24 C25 C30 C29 179.1(16) . . . . ?
C25 C26 C27 C28 -4(2) . . . . ?
C26 C21 C22 O1 -177.7(10) . . . . ?
C26 C21 C22 C23 6.7(16) . . . . ?
C26 C25 C30 C29 -2(2) . . . . ?
C26 C27 C28 C29 3(3) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C28 C29 C30 C25 1(3) . . . . ?
C30 C25 C26 C21 179.9(12) . . . . ?
C30 C25 C26 C27 3.4(19) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 584 electrons were 
found in a volume of 2328Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.6[H2O] per Asymmetric Unit 
which account for 576 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.750 0.118 291 73 '7.2 H2O'
2 0.750 0.250 0.118 291 73 '7.2 H2O'
3 0.000 0.000 0.368 291 73 '7.2 H2O'
4 0.500 0.500 0.368 291 73 '7.2 H2O'
5 0.250 0.250 0.618 291 73 '7.2 H2O'
6 0.750 0.750 0.618 291 73 '7.2 H2O'
7 0.000 0.500 0.868 291 73 '7.2 H2O'
8 0.500 1.000 0.868 291 73 '7.2 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1111a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2383642'
loop_
_audit_author_name
_audit_author_address
'Shengze Zhao'
;Nanjing University of Posts and Telecommunication
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I, C6 F3 I3, C30 H32 Mn N4 O2, 5.2[H2O]'
_chemical_formula_sum            'C36 H32 F3 I4 Mn N4 O2'
_chemical_formula_weight         1172.19
_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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   41.417(9)
_cell_length_b                   15.289(3)
_cell_length_c                   26.888(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17026(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    294.62
_cell_measurement_theta_max      27.877
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8896
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.521
_exptl_transmission_factor_min   0.355
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            33589
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      294.62
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                7629
_reflns_number_total             9888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -2.765
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 
;
 Flack x determined using 3255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         9888
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+165.4391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C19(H19A,H19B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C13(H13A,H13B), C12(H12A,H12B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C8(H8), C27(H27), C28(H28), C29(H29), C26(H26), C11(H11),
 C6(H6), C2(H2A), C20(H20), C23(H23), C24(H24), C3(H3A)
3.d Fitted hexagon refined as free rotating group:
 C27(C28,C29,C30,C25,C26)
;
_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
I1 I 0.500000 0.500000 0.38460(4) 0.0455(3) Uani 1 2 d S T P . .
I4 I 0.41743(2) 0.42864(6) 0.40496(4) 0.0524(2) Uani 1 1 d . . . . .
I5 I 0.29321(2) 0.32258(7) 0.30031(3) 0.0568(3) Uani 1 1 d . . . . .
I3 I 0.29897(3) 0.32117(9) 0.52416(4) 0.0696(3) Uani 1 1 d . . . . .
I2 I 0.500000 1.000000 0.44697(11) 0.1116(8) Uani 1 2 d S T P . .
F2 F 0.2742(2) 0.3128(7) 0.4136(4) 0.072(3) Uani 1 1 d . . . . .
F1 F 0.3662(2) 0.3823(7) 0.3212(3) 0.066(2) Uani 1 1 d . . . . .
O2 O 0.4136(2) 0.6885(7) 0.4150(4) 0.054(2) Uani 1 1 d . . . . .
F3 F 0.3708(2) 0.3892(7) 0.4949(3) 0.064(2) Uani 1 1 d . . . . .
N1 N 0.4090(3) 0.6573(8) 0.5126(4) 0.048(3) Uani 1 1 d . . . . .
N3 N 0.4552(4) 0.8266(9) 0.4232(5) 0.066(4) Uani 1 1 d . . . . .
H3 H 0.463849 0.874743 0.443182 0.080 Uiso 1 1 calc R U . . .
C35 C 0.3191(3) 0.3491(9) 0.3653(5) 0.044(3) Uani 1 1 d . . . . .
O1 O 0.4493(2) 0.8055(7) 0.5263(4) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.3516(3) 0.3730(10) 0.3641(5) 0.045(3) Uani 1 1 d . . . . .
C15 C 0.4838(4) 0.7762(13) 0.4045(7) 0.075(5) Uani 1 1 d . . . . .
H15A H 0.477185 0.736825 0.378073 0.090 Uiso 1 1 calc R U . . .
H15B H 0.499863 0.816028 0.391324 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3833(3) 0.8783(10) 0.6086(5) 0.048(3) Uani 1 1 d . . . . .
C34 C 0.3045(3) 0.3357(9) 0.4119(6) 0.051(3) Uani 1 1 d . . . . .
C33 C 0.3216(3) 0.3477(11) 0.4563(5) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.3356(4) 0.9208(14) 0.6551(8) 0.078(5) Uani 1 1 d . . . . .
H1 H 0.313793 0.934984 0.655184 0.094 Uiso 1 1 calc R U . . .
C9 C 0.4326(3) 0.8332(8) 0.5651(5) 0.041(3) Uani 1 1 d . . . . .
C19 C 0.4270(4) 0.6221(11) 0.5570(6) 0.061(4) Uani 1 1 d . . . . .
H19A H 0.413220 0.583223 0.575930 0.074 Uiso 1 1 calc R U . . .
H19B H 0.433659 0.669862 0.578454 0.074 Uiso 1 1 calc R U . . .
C7 C 0.4355(5) 0.8630(14) 0.6526(7) 0.077(5) Uani 1 1 d . . . . .
H7 H 0.447398 0.866590 0.681878 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4973(4) 0.7262(11) 0.4462(7) 0.066(4) Uani 1 1 d . . . . .
H16A H 0.506090 0.765825 0.470857 0.080 Uiso 1 1 calc R U . . .
H16B H 0.514586 0.688744 0.434402 0.080 Uiso 1 1 calc R U . . .
C8 C 0.4499(4) 0.8420(12) 0.6115(6) 0.060(4) Uani 1 1 d . . . . .
H8 H 0.472076 0.832406 0.611862 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4822(4) 0.6346(13) 0.5157(7) 0.072(5) Uani 1 1 d . . . . .
H17A H 0.486785 0.681294 0.539115 0.086 Uiso 1 1 calc R U . . .
H17B H 0.502045 0.602250 0.510293 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2693(2) 0.5440(10) 0.4307(7) 0.114(8) Uani 1 1 d G U . . .
H27 H 0.248167 0.525066 0.425580 0.136 Uiso 1 1 calc R U . . .
C28 C 0.2813(3) 0.5513(10) 0.4788(6) 0.101(7) Uani 1 1 d G U . . .
H28 H 0.268290 0.537358 0.505799 0.121 Uiso 1 1 calc R U . . .
C29 C 0.3128(3) 0.5796(9) 0.4864(3) 0.074(5) Uani 1 1 d G . . . .
H29 H 0.320885 0.584503 0.518563 0.089 Uiso 1 1 calc R U . . .
C30 C 0.3323(2) 0.6005(8) 0.4460(4) 0.060(4) Uani 1 1 d G . . . .
C25 C 0.3202(3) 0.5931(8) 0.3979(3) 0.072(5) Uani 1 1 d G . . . .
C26 C 0.2887(3) 0.5648(10) 0.3903(5) 0.096(6) Uani 1 1 d G U . . .
H26 H 0.280639 0.559922 0.358124 0.115 Uiso 1 1 calc R U . . .
C31 C 0.3687(3) 0.3878(9) 0.4073(5) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.3537(3) 0.3746(10) 0.4532(5) 0.048(3) Uani 1 1 d . . . . .
Mn1 Mn 0.43030(5) 0.74724(13) 0.47152(7) 0.0441(4) Uani 1 1 d . . . . .
N2 N 0.4715(3) 0.6727(7) 0.4684(5) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.467200 0.624111 0.445600 0.060 Uiso 1 1 calc R U . . .
N4 N 0.3948(3) 0.8326(8) 0.4738(4) 0.049(3) Uani 1 1 d . . . . .
C4 C 0.4003(4) 0.8812(10) 0.6535(6) 0.061(4) Uani 1 1 d . . . . .
C10 C 0.4000(3) 0.8554(9) 0.5646(5) 0.045(3) Uani 1 1 d . . . . .
C11 C 0.3850(3) 0.8693(9) 0.5165(5) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.367219 0.906432 0.515127 0.061 Uiso 1 1 calc R U . . .
C18 C 0.4565(5) 0.5727(12) 0.5383(6) 0.071(5) Uani 1 1 d . . . . .
H18A H 0.449857 0.530755 0.513312 0.085 Uiso 1 1 calc R U . . .
H18B H 0.466076 0.540573 0.565719 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3505(4) 0.8984(13) 0.6108(6) 0.067(4) Uani 1 1 d . . . . .
H6 H 0.338253 0.896645 0.581827 0.080 Uiso 1 1 calc R U . . .
C2 C 0.3528(6) 0.9224(13) 0.6997(7) 0.084(6) Uani 1 1 d . . . . .
H2A H 0.342414 0.936415 0.729315 0.101 Uiso 1 1 calc R U . . .
C20 C 0.3819(3) 0.6174(8) 0.5003(5) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.372668 0.578438 0.522706 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3664(3) 0.6322(9) 0.4537(5) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.3842(3) 0.6573(9) 0.4125(6) 0.053(3) Uani 1 1 d . . . . .
C23 C 0.3722(5) 0.6407(13) 0.3629(6) 0.069(5) Uani 1 1 d . . . . .
H23 H 0.385407 0.647963 0.335319 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3406(5) 0.6138(12) 0.3576(6) 0.069(5) Uani 1 1 d . . . . .
H24 H 0.332334 0.609037 0.325587 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4079(5) 0.9225(12) 0.4025(7) 0.078(5) Uani 1 1 d . . . . .
H13A H 0.398387 0.955719 0.375456 0.094 Uiso 1 1 calc R U . . .
H13B H 0.416478 0.964038 0.426341 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3809(5) 0.8689(12) 0.4281(6) 0.072(5) Uani 1 1 d . . . . .
H12A H 0.362614 0.906164 0.435931 0.086 Uiso 1 1 calc R U . . .
H12B H 0.373557 0.822211 0.406435 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4353(6) 0.8687(15) 0.3822(7) 0.087(6) Uani 1 1 d . . . . .
H14A H 0.449215 0.905872 0.362252 0.105 Uiso 1 1 calc R U . . .
H14B H 0.426720 0.823396 0.360701 0.105 Uiso 1 1 calc R U . . .
C3 C 0.3861(5) 0.9026(14) 0.6994(7) 0.077(5) Uani 1 1 d . . . . .
H3A H 0.398198 0.903715 0.728494 0.092 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
I4 C31 2.113(11) . ?
I5 C35 2.091(13) . ?
I3 C33 2.091(11) . ?
F2 C34 1.304(14) . ?
F1 C36 1.309(15) . ?
O2 Mn1 1.896(10) . ?
O2 C22 1.310(18) . ?
F3 C32 1.343(16) . ?
N1 C19 1.506(17) . ?
N1 Mn1 1.971(12) . ?
N1 C20 1.320(18) . ?
N3 H3 0.9800 . ?
N3 C15 1.50(2) . ?
N3 Mn1 2.055(13) . ?
N3 C14 1.52(2) . ?
C35 C36 1.394(17) . ?
C35 C34 1.406(19) . ?
O1 C9 1.321(15) . ?
O1 Mn1 1.893(10) . ?
C36 C31 1.382(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.47(3) . ?
C5 C4 1.40(2) . ?
C5 C10 1.414(19) . ?
C5 C6 1.40(2) . ?
C34 C33 1.40(2) . ?
C33 C32 1.396(18) . ?
C1 H1 0.9300 . ?
C1 C6 1.38(3) . ?
C1 C2 1.39(3) . ?
C9 C8 1.44(2) . ?
C9 C10 1.392(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.52(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.30(3) . ?
C7 C4 1.49(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 N2 1.47(2) . ?
C8 H8 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N2 1.47(2) . ?
C17 C18 1.55(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C27 C26 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 C25 1.3900 . ?
C30 C21 1.507(15) . ?
C25 C26 1.3900 . ?
C25 C24 1.41(2) . ?
C26 H26 0.9300 . ?
C31 C32 1.396(19) . ?
Mn1 N2 2.052(11) . ?
Mn1 N4 1.966(12) . ?
N2 H2 0.9800 . ?
N4 C11 1.341(18) . ?
N4 C12 1.468(19) . ?
C4 C3 1.41(2) . ?
C10 C11 1.451(19) . ?
C11 H11 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C6 H6 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.41(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.427(17) . ?
C21 C22 1.39(2) . ?
C22 C23 1.45(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.38(3) . ?
C24 H24 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.55(3) . ?
C13 C14 1.51(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C3 H3A 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
C22 O2 Mn1 123.5(9) . . ?
C19 N1 Mn1 118.2(10) . . ?
C20 N1 C19 117.0(12) . . ?
C20 N1 Mn1 124.2(9) . . ?
C15 N3 H3 106.2 . . ?
C15 N3 Mn1 107.7(10) . . ?
C15 N3 C14 113.7(15) . . ?
Mn1 N3 H3 106.2 . . ?
C14 N3 H3 106.2 . . ?
C14 N3 Mn1 116.0(12) . . ?
C36 C35 I5 121.7(10) . . ?
C36 C35 C34 118.4(11) . . ?
C34 C35 I5 119.6(9) . . ?
C9 O1 Mn1 123.2(9) . . ?
F1 C36 C35 119.8(12) . . ?
F1 C36 C31 119.0(11) . . ?
C31 C36 C35 121.2(11) . . ?
N3 C15 H15A 110.0 . . ?
N3 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 N3 108.3(14) . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C4 C5 C10 119.1(13) . . ?
C6 C5 C4 116.4(14) . . ?
C6 C5 C10 124.6(14) . . ?
F2 C34 C35 119.1(13) . . ?
F2 C34 C33 119.5(12) . . ?
C33 C34 C35 121.4(10) . . ?
C34 C33 I3 119.5(9) . . ?
C32 C33 I3 122.4(10) . . ?
C32 C33 C34 118.1(11) . . ?
C6 C1 H1 119.4 . . ?
C6 C1 C2 121.2(17) . . ?
C2 C1 H1 119.4 . . ?
O1 C9 C8 116.9(11) . . ?
O1 C9 C10 125.3(12) . . ?
C10 C9 C8 117.9(12) . . ?
N1 C19 H19A 110.1 . . ?
N1 C19 H19B 110.1 . . ?
N1 C19 C18 108.2(12) . . ?
H19A C19 H19B 108.4 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C4 120.8(15) . . ?
C4 C7 H7 119.6 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C15 C16 N2 108.8(14) . . ?
H16A C16 H16B 108.3 . . ?
N2 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.1(14) . . ?
C7 C8 H8 118.9 . . ?
H17A C17 H17B 107.9 . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
N2 C17 C18 112.0(14) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C21 120.6(9) . . ?
C25 C30 C29 120.0 . . ?
C25 C30 C21 119.4(9) . . ?
C30 C25 C24 118.7(11) . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 121.3(11) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C36 C31 I4 120.9(9) . . ?
C36 C31 C32 119.5(10) . . ?
C32 C31 I4 119.6(9) . . ?
F3 C32 C33 120.2(12) . . ?
F3 C32 C31 118.6(11) . . ?
C33 C32 C31 121.3(12) . . ?
O2 Mn1 N1 87.5(5) . . ?
O2 Mn1 N3 87.4(6) . . ?
O2 Mn1 N2 90.4(5) . . ?
O2 Mn1 N4 93.9(5) . . ?
N1 Mn1 N3 172.0(5) . . ?
N1 Mn1 N2 90.4(5) . . ?
O1 Mn1 O2 176.8(4) . . ?
O1 Mn1 N1 94.5(5) . . ?
O1 Mn1 N3 90.4(6) . . ?
O1 Mn1 N2 87.0(5) . . ?
O1 Mn1 N4 88.5(5) . . ?
N2 Mn1 N3 83.5(5) . . ?
N4 Mn1 N1 96.4(5) . . ?
N4 Mn1 N3 90.1(5) . . ?
N4 Mn1 N2 172.1(5) . . ?
C16 N2 Mn1 108.1(9) . . ?
C16 N2 H2 107.3 . . ?
C17 N2 C16 110.6(14) . . ?
C17 N2 Mn1 115.9(9) . . ?
C17 N2 H2 107.3 . . ?
Mn1 N2 H2 107.3 . . ?
C11 N4 Mn1 122.2(9) . . ?
C11 N4 C12 116.0(12) . . ?
C12 N4 Mn1 121.3(10) . . ?
C5 C4 C7 118.2(13) . . ?
C5 C4 C3 123.8(16) . . ?
C3 C4 C7 117.9(17) . . ?
C5 C10 C11 120.0(12) . . ?
C9 C10 C5 121.7(12) . . ?
C9 C10 C11 117.5(11) . . ?
N4 C11 C10 124.8(11) . . ?
N4 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
C19 C18 C17 112.2(14) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C5 C6 H6 119.2 . . ?
C1 C6 C5 121.7(17) . . ?
C1 C6 H6 119.2 . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.3(16) . . ?
C3 C2 H2A 120.4 . . ?
N1 C20 H20 119.0 . . ?
N1 C20 C21 122.1(12) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C30 119.5(11) . . ?
C22 C21 C30 118.6(11) . . ?
C22 C21 C20 120.3(12) . . ?
O2 C22 C21 123.8(13) . . ?
O2 C22 C23 115.6(15) . . ?
C21 C22 C23 120.3(14) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(16) . . ?
C24 C23 H23 120.8 . . ?
C25 C24 H24 118.1 . . ?
C23 C24 C25 123.7(14) . . ?
C23 C24 H24 118.1 . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C14 C13 C12 114.7(15) . . ?
N4 C12 C13 106.7(15) . . ?
N4 C12 H12A 110.4 . . ?
N4 C12 H12B 110.4 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N3 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 N3 112.1(16) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C4 C3 C2 117.6(18) . . ?
C4 C3 H3A 121.2 . . ?
C2 C3 H3A 121.2 . . ?

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
I4 C31 C32 F3 0.7(19) . . . . ?
I4 C31 C32 C33 179.9(11) . . . . ?
I5 C35 C36 F1 2.5(19) . . . . ?
I5 C35 C36 C31 -178.1(11) . . . . ?
I5 C35 C34 F2 -4.8(19) . . . . ?
I5 C35 C34 C33 176.2(12) . . . . ?
I3 C33 C32 F3 -4(2) . . . . ?
I3 C33 C32 C31 176.9(11) . . . . ?
F2 C34 C33 I3 4(2) . . . . ?
F2 C34 C33 C32 -178.3(14) . . . . ?
F1 C36 C31 I4 1.8(18) . . . . ?
F1 C36 C31 C32 -177.4(14) . . . . ?
O2 C22 C23 C24 -175.5(15) . . . . ?
N1 C19 C18 C17 69.5(18) . . . . ?
N1 C20 C21 C30 -167.0(12) . . . . ?
N1 C20 C21 C22 27(2) . . . . ?
N3 C15 C16 N2 54.2(18) . . . . ?
C35 C36 C31 I4 -177.6(10) . . . . ?
C35 C36 C31 C32 3(2) . . . . ?
C35 C34 C33 I3 -177.2(11) . . . . ?
C35 C34 C33 C32 1(2) . . . . ?
O1 C9 C8 C7 -175.3(17) . . . . ?
O1 C9 C10 C5 175.2(13) . . . . ?
O1 C9 C10 C11 -15(2) . . . . ?
C36 C35 C34 F2 -179.6(13) . . . . ?
C36 C35 C34 C33 1(2) . . . . ?
C36 C31 C32 F3 179.9(13) . . . . ?
C36 C31 C32 C33 -1(2) . . . . ?
C15 N3 C14 C13 -177.1(17) . . . . ?
C15 C16 N2 C17 -169.2(13) . . . . ?
C15 C16 N2 Mn1 -41.3(15) . . . . ?
C5 C4 C3 C2 0(3) . . . . ?
C5 C10 C11 N4 -163.8(14) . . . . ?
C34 C35 C36 F1 177.2(13) . . . . ?
C34 C35 C36 C31 -3(2) . . . . ?
C34 C33 C32 F3 178.1(14) . . . . ?
C34 C33 C32 C31 -1(2) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C9 O1 Mn1 N1 -53.5(11) . . . . ?
C9 O1 Mn1 N3 132.9(11) . . . . ?
C9 O1 Mn1 N2 -143.7(11) . . . . ?
C9 O1 Mn1 N4 42.8(11) . . . . ?
C9 C10 C11 N4 27(2) . . . . ?
C19 N1 C20 C21 -166.6(13) . . . . ?
C7 C4 C3 C2 178.2(18) . . . . ?
C8 C9 C10 C5 -6(2) . . . . ?
C8 C9 C10 C11 163.7(14) . . . . ?
C8 C7 C4 C5 -2(3) . . . . ?
C8 C7 C4 C3 179.3(19) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 C21 179.3(11) . . . . ?
C29 C30 C25 C26 0.0 . . . . ?
C29 C30 C25 C24 -179.3(13) . . . . ?
C29 C30 C21 C20 18.0(16) . . . . ?
C29 C30 C21 C22 -176.1(10) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 C24 C23 0(2) . . . . ?
C30 C21 C22 O2 177.7(12) . . . . ?
C30 C21 C22 C23 -9.4(19) . . . . ?
C25 C30 C21 C20 -162.7(10) . . . . ?
C25 C30 C21 C22 3.2(16) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C25 C24 C23 -178.9(14) . . . . ?
Mn1 O2 C22 C21 -26.1(18) . . . . ?
Mn1 O2 C22 C23 160.7(11) . . . . ?
Mn1 N1 C19 C18 -65.7(16) . . . . ?
Mn1 N1 C20 C21 4.2(18) . . . . ?
Mn1 N3 C15 C16 -39.8(17) . . . . ?
Mn1 N3 C14 C13 57(2) . . . . ?
Mn1 O1 C9 C8 154.7(11) . . . . ?
Mn1 O1 C9 C10 -26.3(18) . . . . ?
Mn1 N4 C11 C10 4(2) . . . . ?
Mn1 N4 C12 C13 -64.6(16) . . . . ?
N2 C17 C18 C19 -69.8(18) . . . . ?
C4 C5 C10 C9 2(2) . . . . ?
C4 C5 C10 C11 -167.2(14) . . . . ?
C4 C5 C6 C1 1(3) . . . . ?
C4 C7 C8 C9 -2(3) . . . . ?
C10 C5 C4 C7 2(2) . . . . ?
C10 C5 C4 C3 -179.6(16) . . . . ?
C10 C5 C6 C1 -179.6(17) . . . . ?
C10 C9 C8 C7 6(3) . . . . ?
C11 N4 C12 C13 107.0(16) . . . . ?
C18 C17 N2 C16 -176.0(13) . . . . ?
C18 C17 N2 Mn1 60.5(16) . . . . ?
C6 C5 C4 C7 -178.2(16) . . . . ?
C6 C5 C4 C3 0(2) . . . . ?
C6 C5 C10 C9 -177.7(15) . . . . ?
C6 C5 C10 C11 13(2) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C2 C1 C6 C5 -1(3) . . . . ?
C20 N1 C19 C18 105.7(16) . . . . ?
C20 C21 C22 O2 -16(2) . . . . ?
C20 C21 C22 C23 156.4(14) . . . . ?
C21 C30 C25 C26 -179.3(11) . . . . ?
C21 C30 C25 C24 1.4(14) . . . . ?
C21 C22 C23 C24 11(2) . . . . ?
C22 O2 Mn1 N1 42.3(11) . . . . ?
C22 O2 Mn1 N3 -143.9(11) . . . . ?
C22 O2 Mn1 N2 132.6(11) . . . . ?
C22 O2 Mn1 N4 -54.0(11) . . . . ?
C22 C23 C24 C25 -7(3) . . . . ?
C24 C25 C26 C27 179.3(14) . . . . ?
C12 N4 C11 C10 -167.6(15) . . . . ?
C12 C13 C14 N3 -68(2) . . . . ?
C14 N3 C15 C16 -169.9(15) . . . . ?
C14 C13 C12 N4 68(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 824 electrons were 
found in a volume of 2496Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5.2[H2O] per Asymmetric Unit 
which account for 832 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.008 312 103 '10.4 H2O'
2 0.750 0.750 0.008 312 103 '10.4 H2O'
3 0.000 0.500 0.258 312 103 '10.4 H2O'
4 0.500 1.000 0.258 312 103 '10.4 H2O'
5 0.250 0.750 0.508 312 103 '10.4 H2O'
6 0.750 0.250 0.508 312 103 '10.4 H2O'
7 0.000 0.000 0.758 312 103 '10.4 H2O'
8 0.500 0.500 0.758 312 103 '10.4 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1111_sq
_database_code_depnum_ccdc_archive 'CCDC 2383644'
loop_
_audit_author_name
_audit_author_address
'Shengze Zhao'
;Nanjing University of Posts and Telecommunication
China
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C6 F3 I3), Br, C22 H26 F2 Mn N4 O2, C2 H3 N, 0.8[H2O], 0.75[], 0.75[]'
_chemical_formula_sum            'C36 H29 Br F8 I6 Mn N5 O2'
_chemical_formula_weight         1611.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.168(4)
_cell_length_b                   18.000(7)
_cell_length_c                   25.217(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.996(10)
_cell_angle_gamma                90
_cell_volume                     5068(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    299.98
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.449
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    4.767
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1549 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6067.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42738
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.282
_diffrn_ambient_temperature      299.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7660
_reflns_number_total             12431
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         12431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.012
_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)+(0.0321P)²+29.2335P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C12(H12A,H12B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C00V(H00V), C22(H22), C17(H17), C18(H18), C018(H018), C01C(H01C),
 C01J(H01J)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C)
;
_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
I5 I 0.24603(5) 0.68033(3) 0.54622(2) 0.05759(16) Uani 1 1 d . . . . .
I4 I 0.78246(5) 0.69508(3) 0.56848(2) 0.05842(16) Uani 1 1 d . . . . .
I6 I 0.49610(5) 0.51084(3) 0.72277(2) 0.06063(17) Uani 1 1 d . . . . .
I3 I 0.76737(5) 0.87540(3) 0.46015(2) 0.06305(17) Uani 1 1 d . . . . .
I1 I 0.23184(5) 0.88412(4) 0.45184(3) 0.06829(18) Uani 1 1 d . . . . .
I2 I 0.52147(7) 1.14552(3) 0.36912(3) 0.0795(2) Uani 1 1 d . . . . .
Br1 Br 1.00425(7) 0.76687(5) 0.49283(3) 0.0574(2) Uani 1 1 d . . . . .
Mn1 Mn 0.08034(10) 0.63193(6) 0.33048(4) 0.0417(3) Uani 1 1 d . . . . .
F7 F 0.7126(4) 0.5899(3) 0.66753(18) 0.0591(12) Uani 1 1 d . . . . .
F8 F 0.2963(4) 0.5705(3) 0.64333(18) 0.0638(13) Uani 1 1 d . . . . .
O1 O 0.1982(5) 0.6795(3) 0.3710(2) 0.0469(12) Uani 1 1 d . . . . .
F6 F 0.5186(4) 0.7162(3) 0.52873(18) 0.0614(12) Uani 1 1 d . . . . .
F3 F 0.2994(4) 1.0437(3) 0.4006(2) 0.0701(14) Uani 1 1 d . . . . .
O2 O -0.0377(4) 0.5846(3) 0.2889(2) 0.0504(13) Uani 1 1 d . . . . .
F4 F 0.7193(4) 1.0344(3) 0.4068(2) 0.0744(15) Uani 1 1 d . . . . .
F5 F 0.4951(5) 0.8373(3) 0.4720(2) 0.0736(15) Uani 1 1 d . . . . .
F2 F 0.6069(5) 0.5627(3) 0.4596(2) 0.0851(17) Uani 1 1 d . . . . .
N3 N 0.1973(5) 0.6154(4) 0.2690(2) 0.0471(15) Uani 1 1 d . . . . .
N4 N 0.0953(6) 0.5432(3) 0.3865(3) 0.0485(15) Uani 1 1 d . . . . .
C31 C 0.6202(7) 0.6536(4) 0.5968(3) 0.0426(17) Uani 1 1 d . . . . .
C21 C 0.2977(7) 0.5752(4) 0.4116(3) 0.0435(17) Uani 1 1 d . . . . .
F1 F 0.0177(7) 0.3315(3) 0.1751(3) 0.117(2) Uani 1 1 d . . . . .
C16 C 0.2955(7) 0.6481(4) 0.3915(3) 0.0398(16) Uani 1 1 d . . . . .
N1 N -0.0643(6) 0.6701(4) 0.3795(3) 0.0546(17) Uani 1 1 d . . . . .
H1 H -0.027329 0.692073 0.411340 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4013(7) 1.0080(4) 0.4146(3) 0.0475(19) Uani 1 1 d . . . . .
C29 C 0.4029(7) 0.6449(4) 0.5854(3) 0.0451(18) Uani 1 1 d . . . . .
C20 C 0.4042(7) 0.5479(4) 0.4353(3) 0.0510(19) Uani 1 1 d . . . . .
H20 H 0.406134 0.500259 0.449589 0.061 Uiso 1 1 calc R U . . .
N2 N 0.0473(6) 0.7427(4) 0.2926(3) 0.0546(17) Uani 1 1 d . . . . .
H2 H 0.000067 0.734100 0.260088 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3933(7) 0.9393(4) 0.4369(3) 0.0453(18) Uani 1 1 d . . . . .
C33 C 0.5039(7) 0.5795(4) 0.6562(3) 0.0458(18) Uani 1 1 d . . . . .
C00V C 0.1874(7) 0.5591(4) 0.2392(3) 0.0453(18) Uani 1 1 d . . . . .
H00V H 0.248795 0.551252 0.215424 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6111(7) 0.6082(4) 0.6402(3) 0.0436(17) Uani 1 1 d . . . . .
C26 C 0.6128(7) 1.0037(4) 0.4175(3) 0.0468(18) Uani 1 1 d . . . . .
C00Y C -0.0208(7) 0.5230(4) 0.2608(3) 0.0448(18) Uani 1 1 d . . . . .
C00Z C 0.0915(7) 0.5062(4) 0.2383(3) 0.0448(18) Uani 1 1 d . . . . .
C27 C 0.6115(7) 0.9343(4) 0.4403(3) 0.0446(17) Uani 1 1 d . . . . .
C34 C 0.4016(7) 0.5982(4) 0.6280(3) 0.0457(18) Uani 1 1 d . . . . .
C22 C 0.1889(7) 0.5322(4) 0.4133(3) 0.0468(18) Uani 1 1 d . . . . .
H22 H 0.188388 0.492184 0.436558 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4003(7) 0.6903(5) 0.3953(3) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.400064 0.738759 0.382569 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5057(8) 0.6610(5) 0.4179(3) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.575426 0.689186 0.419579 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4998(7) 0.9042(4) 0.4497(3) 0.0477(18) Uani 1 1 d . . . . .
C25 C 0.5094(8) 1.0413(4) 0.4045(3) 0.0481(19) Uani 1 1 d . . . . .
C30 C 0.5138(7) 0.6703(4) 0.5706(3) 0.0465(18) Uani 1 1 d . . . . .
C018 C 0.1012(9) 0.4408(5) 0.2088(3) 0.061(2) Uani 1 1 d . . . . .
H018 H 0.173662 0.428627 0.193302 0.073 Uiso 1 1 calc R U . . .
C19 C 0.5038(8) 0.5908(5) 0.4372(3) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.2301(8) 0.7433(5) 0.2381(4) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.292502 0.776553 0.226202 0.081 Uiso 1 1 calc R U . . .
H15B H 0.179630 0.731566 0.207494 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2883(7) 0.6721(5) 0.2578(3) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.342391 0.653488 0.231190 0.068 Uiso 1 1 calc R U . . .
H14B H 0.334806 0.682272 0.289811 0.068 Uiso 1 1 calc R U . . .
C01C C -0.1179(8) 0.4758(5) 0.2513(4) 0.064(2) Uani 1 1 d . . . . .
H01C H -0.192196 0.487631 0.265031 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1557(8) 0.7837(5) 0.2778(4) 0.066(2) Uani 1 1 d . . . . .
H13A H 0.204097 0.792831 0.309456 0.079 Uiso 1 1 calc R U . . .
H13B H 0.132352 0.831529 0.263193 0.079 Uiso 1 1 calc R U . . .
C8 C -0.0141(7) 0.5017(5) 0.3997(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.006447 0.459091 0.421545 0.071 Uiso 1 1 calc R U . . .
H8B H -0.053124 0.483979 0.367449 0.071 Uiso 1 1 calc R U . . .
C9 C -0.0987(8) 0.5531(5) 0.4296(4) 0.071(3) Uani 1 1 d . . . . .
H9A H -0.164254 0.523670 0.443117 0.085 Uiso 1 1 calc R U . . .
H9B H -0.055639 0.573844 0.459917 0.085 Uiso 1 1 calc R U . . .
C10 C -0.1501(8) 0.6159(5) 0.3974(4) 0.070(3) Uani 1 1 d . . . . .
H10A H -0.191173 0.595133 0.366545 0.084 Uiso 1 1 calc R U . . .
H10B H -0.209544 0.641182 0.418379 0.084 Uiso 1 1 calc R U . . .
C12 C -0.0292(9) 0.7842(5) 0.3296(4) 0.071(3) Uani 1 1 d . . . . .
H12A H -0.066906 0.825749 0.311362 0.085 Uiso 1 1 calc R U . . .
H12B H 0.018840 0.803419 0.358890 0.085 Uiso 1 1 calc R U . . .
C01J C -0.1055(10) 0.4127(5) 0.2223(4) 0.076(3) Uani 1 1 d . . . . .
H01J H -0.170978 0.381871 0.215901 0.092 Uiso 1 1 calc R U . . .
C01K C 0.0056(12) 0.3950(5) 0.2025(4) 0.075(3) Uani 1 1 d . . . . .
C1 C -0.1245(8) 0.7315(5) 0.3502(4) 0.071(3) Uani 1 1 d . . . . .
H1A H -0.177809 0.757957 0.373622 0.085 Uiso 1 1 calc R U . . .
H1B H -0.171722 0.711638 0.320846 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4984(10) 0.4421(7) 0.9292(4) 0.095(4) Uani 1 1 d . . . . .
H35A H 0.462731 0.488895 0.938122 0.143 Uiso 1 1 calc R U . . .
H35B H 0.577244 0.439162 0.944769 0.143 Uiso 1 1 calc R U . . .
H35C H 0.450020 0.402383 0.942442 0.143 Uiso 1 1 calc R U . . .
C36 C 0.5061(10) 0.4359(6) 0.8717(5) 0.086(3) Uani 1 1 d . . . . .
N5 N 0.5067(12) 0.4295(8) 0.8276(4) 0.141(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I5 C29 2.096(7) . ?
I4 C31 2.096(7) . ?
I6 C33 2.087(7) . ?
I3 C27 2.092(7) . ?
I1 C23 2.098(7) . ?
I2 C25 2.083(7) . ?
Mn1 O1 1.861(5) . ?
Mn1 O2 1.875(5) . ?
Mn1 N3 2.067(6) . ?
Mn1 N4 2.137(6) . ?
Mn1 N1 2.163(6) . ?
Mn1 N2 2.238(7) . ?
F7 C32 1.357(8) . ?
F8 C34 1.340(8) . ?
O1 C16 1.323(9) . ?
F6 C30 1.343(8) . ?
F3 C24 1.348(9) . ?
O2 C00Y 1.331(8) . ?
F4 C26 1.343(9) . ?
F5 C28 1.333(9) . ?
F2 C19 1.370(9) . ?
N3 C00V 1.263(9) . ?
N3 C14 1.471(10) . ?
N4 C22 1.250(9) . ?
N4 C8 1.474(10) . ?
C31 C32 1.372(10) . ?
C31 C30 1.383(10) . ?
C21 C16 1.406(10) . ?
C21 C20 1.411(11) . ?
C21 C22 1.442(10) . ?
F1 C01K 1.344(10) . ?
C16 C17 1.396(10) . ?
N1 H1 0.9800 . ?
N1 C10 1.447(11) . ?
N1 C1 1.483(11) . ?
C24 C23 1.364(10) . ?
C24 C25 1.375(11) . ?
C29 C34 1.364(10) . ?
C29 C30 1.378(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.355(11) . ?
N2 H2 0.9800 . ?
N2 C13 1.473(11) . ?
N2 C12 1.478(11) . ?
C23 C28 1.380(10) . ?
C33 C32 1.371(10) . ?
C33 C34 1.378(10) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.434(11) . ?
C26 C27 1.377(10) . ?
C26 C25 1.373(11) . ?
C00Y C00Z 1.417(10) . ?
C00Y C01C 1.395(11) . ?
C00Z C018 1.398(11) . ?
C27 C28 1.383(11) . ?
C22 H22 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.402(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.354(12) . ?
C018 H018 0.9300 . ?
C018 C01K 1.356(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.518(12) . ?
C15 C13 1.501(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C01C H01C 0.9300 . ?
C01C C01J 1.357(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.531(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C1 1.524(13) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.384(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C36 1.457(15) . ?
C36 N5 1.120(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 179.3(2) . . ?
O1 Mn1 N3 91.6(2) . . ?
O1 Mn1 N4 86.2(2) . . ?
O1 Mn1 N1 93.9(2) . . ?
O1 Mn1 N2 86.2(2) . . ?
O2 Mn1 N3 87.8(2) . . ?
O2 Mn1 N4 94.4(2) . . ?
O2 Mn1 N1 86.5(2) . . ?
O2 Mn1 N2 93.3(2) . . ?
N3 Mn1 N4 110.2(2) . . ?
N3 Mn1 N1 164.3(3) . . ?
N3 Mn1 N2 84.9(2) . . ?
N4 Mn1 N1 84.8(3) . . ?
N4 Mn1 N2 163.3(2) . . ?
N1 Mn1 N2 80.9(3) . . ?
C16 O1 Mn1 125.8(4) . . ?
C00Y O2 Mn1 124.9(5) . . ?
C00V N3 Mn1 120.7(5) . . ?
C00V N3 C14 119.7(7) . . ?
C14 N3 Mn1 119.4(5) . . ?
C22 N4 Mn1 122.0(5) . . ?
C22 N4 C8 119.1(7) . . ?
C8 N4 Mn1 118.2(5) . . ?
C32 C31 I4 124.1(6) . . ?
C32 C31 C30 115.8(7) . . ?
C30 C31 I4 120.1(5) . . ?
C16 C21 C20 119.2(7) . . ?
C16 C21 C22 120.1(7) . . ?
C20 C21 C22 120.3(7) . . ?
O1 C16 C21 123.3(7) . . ?
O1 C16 C17 118.4(7) . . ?
C17 C16 C21 118.2(7) . . ?
Mn1 N1 H1 106.8 . . ?
C10 N1 Mn1 118.0(5) . . ?
C10 N1 H1 106.8 . . ?
C10 N1 C1 111.1(7) . . ?
C1 N1 Mn1 106.8(5) . . ?
C1 N1 H1 106.8 . . ?
F3 C24 C23 118.6(7) . . ?
F3 C24 C25 119.0(7) . . ?
C23 C24 C25 122.4(7) . . ?
C34 C29 I5 122.6(6) . . ?
C34 C29 C30 116.1(7) . . ?
C30 C29 I5 121.3(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 119.9 . . ?
Mn1 N2 H2 107.4 . . ?
C13 N2 Mn1 115.1(5) . . ?
C13 N2 H2 107.4 . . ?
C13 N2 C12 113.2(7) . . ?
C12 N2 Mn1 105.9(5) . . ?
C12 N2 H2 107.4 . . ?
C24 C23 I1 124.5(6) . . ?
C24 C23 C28 116.7(7) . . ?
C28 C23 I1 118.8(6) . . ?
C32 C33 I6 120.6(6) . . ?
C32 C33 C34 118.4(7) . . ?
C34 C33 I6 121.0(6) . . ?
N3 C00V H00V 116.6 . . ?
N3 C00V C00Z 126.9(7) . . ?
C00Z C00V H00V 116.6 . . ?
F7 C32 C31 118.5(6) . . ?
F7 C32 C33 119.0(6) . . ?
C33 C32 C31 122.5(7) . . ?
F4 C26 C27 118.3(7) . . ?
F4 C26 C25 119.6(7) . . ?
C25 C26 C27 122.1(7) . . ?
O2 C00Y C00Z 121.7(7) . . ?
O2 C00Y C01C 118.8(7) . . ?
C01C C00Y C00Z 119.4(7) . . ?
C00Y C00Z C00V 121.1(7) . . ?
C018 C00Z C00V 120.2(7) . . ?
C018 C00Z C00Y 118.1(8) . . ?
C26 C27 I3 123.0(6) . . ?
C26 C27 C28 116.3(7) . . ?
C28 C27 I3 120.7(6) . . ?
F8 C34 C29 118.5(7) . . ?
F8 C34 C33 118.9(6) . . ?
C29 C34 C33 122.5(7) . . ?
N4 C22 C21 126.6(7) . . ?
N4 C22 H22 116.7 . . ?
C21 C22 H22 116.7 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(8) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
F5 C28 C23 118.1(7) . . ?
F5 C28 C27 117.9(7) . . ?
C23 C28 C27 123.9(7) . . ?
C24 C25 I2 122.3(6) . . ?
C26 C25 I2 119.0(6) . . ?
C26 C25 C24 118.7(7) . . ?
F6 C30 C31 117.6(7) . . ?
F6 C30 C29 117.8(7) . . ?
C29 C30 C31 124.6(7) . . ?
C00Z C018 H018 119.8 . . ?
C01K C018 C00Z 120.3(8) . . ?
C01K C018 H018 119.8 . . ?
C20 C19 F2 119.2(8) . . ?
C20 C19 C18 122.5(8) . . ?
C18 C19 F2 118.3(8) . . ?
H15A C15 H15B 107.5 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C13 C15 H15A 108.4 . . ?
C13 C15 H15B 108.4 . . ?
C13 C15 C14 115.4(7) . . ?
N3 C14 C15 110.8(7) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C00Y C01C H01C 119.5 . . ?
C01J C01C C00Y 121.0(9) . . ?
C01J C01C H01C 119.5 . . ?
N2 C13 C15 113.2(7) . . ?
N2 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C15 C13 H13A 108.9 . . ?
C15 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
N4 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
N4 C8 C9 109.0(7) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 114.9(8) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N1 C10 C9 115.3(8) . . ?
N1 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
N2 C12 C1 108.4(7) . . ?
H12A C12 H12B 108.4 . . ?
C1 C12 H12A 110.0 . . ?
C1 C12 H12B 110.0 . . ?
C01C C01J H01J 120.4 . . ?
C01C C01J C01K 119.1(9) . . ?
C01K C01J H01J 120.4 . . ?
F1 C01K C018 119.4(10) . . ?
F1 C01K C01J 118.7(10) . . ?
C018 C01K C01J 121.9(8) . . ?
N1 C1 C12 108.7(7) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C12 C1 H1A 110.0 . . ?
C12 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N5 C36 C35 176.6(14) . . ?

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
I5 C29 C34 F8 4.0(10) . . . . ?
I5 C29 C34 C33 -174.8(6) . . . . ?
I5 C29 C30 F6 -2.7(10) . . . . ?
I5 C29 C30 C31 175.3(6) . . . . ?
I4 C31 C32 F7 1.4(10) . . . . ?
I4 C31 C32 C33 -177.1(6) . . . . ?
I4 C31 C30 F6 -3.1(9) . . . . ?
I4 C31 C30 C29 178.9(6) . . . . ?
I6 C33 C32 F7 1.6(10) . . . . ?
I6 C33 C32 C31 -179.9(6) . . . . ?
I6 C33 C34 F8 -1.1(10) . . . . ?
I6 C33 C34 C29 177.7(6) . . . . ?
I3 C27 C28 F5 0.6(10) . . . . ?
I3 C27 C28 C23 -179.0(6) . . . . ?
I1 C23 C28 F5 -1.4(9) . . . . ?
I1 C23 C28 C27 178.2(6) . . . . ?
Mn1 O1 C16 C21 -36.6(9) . . . . ?
Mn1 O1 C16 C17 146.3(5) . . . . ?
Mn1 O2 C00Y C00Z -31.0(9) . . . . ?
Mn1 O2 C00Y C01C 151.9(6) . . . . ?
Mn1 N3 C00V C00Z 8.4(10) . . . . ?
Mn1 N3 C14 C15 -66.6(8) . . . . ?
Mn1 N4 C22 C21 0.5(11) . . . . ?
Mn1 N4 C8 C9 -67.4(8) . . . . ?
Mn1 N1 C10 C9 58.9(9) . . . . ?
Mn1 N1 C1 C12 -46.6(8) . . . . ?
Mn1 N2 C13 C15 61.0(8) . . . . ?
Mn1 N2 C12 C1 -42.2(8) . . . . ?
O1 C16 C17 C18 178.2(7) . . . . ?
F3 C24 C23 I1 -0.4(10) . . . . ?
F3 C24 C23 C28 178.8(6) . . . . ?
F3 C24 C25 I2 0.6(10) . . . . ?
F3 C24 C25 C26 -178.1(6) . . . . ?
O2 C00Y C00Z C00V -8.0(11) . . . . ?
O2 C00Y C00Z C018 -179.2(7) . . . . ?
O2 C00Y C01C C01J 179.3(8) . . . . ?
F4 C26 C27 I3 1.0(10) . . . . ?
F4 C26 C27 C28 -178.8(7) . . . . ?
F4 C26 C25 I2 -0.4(10) . . . . ?
F4 C26 C25 C24 178.3(7) . . . . ?
N3 Mn1 O1 C16 -67.3(6) . . . . ?
N3 Mn1 O2 C00Y 43.4(6) . . . . ?
N3 C00V C00Z C00Y 18.4(12) . . . . ?
N3 C00V C00Z C018 -170.5(8) . . . . ?
N4 Mn1 O1 C16 42.8(5) . . . . ?
N4 Mn1 O2 C00Y -66.7(6) . . . . ?
N4 C8 C9 C10 67.4(10) . . . . ?
C21 C16 C17 C18 0.9(11) . . . . ?
C21 C20 C19 F2 -179.0(7) . . . . ?
C21 C20 C19 C18 1.2(13) . . . . ?
C16 C21 C20 C19 -1.7(11) . . . . ?
C16 C21 C22 N4 20.2(12) . . . . ?
C16 C17 C18 C19 -1.3(12) . . . . ?
N1 Mn1 O1 C16 127.4(6) . . . . ?
N1 Mn1 O2 C00Y -151.3(6) . . . . ?
C24 C23 C28 F5 179.4(7) . . . . ?
C24 C23 C28 C27 -1.0(11) . . . . ?
C20 C21 C16 O1 -176.6(6) . . . . ?
C20 C21 C16 C17 0.6(10) . . . . ?
C20 C21 C22 N4 -166.6(8) . . . . ?
N2 Mn1 O1 C16 -152.1(6) . . . . ?
N2 Mn1 O2 C00Y 128.1(6) . . . . ?
N2 C12 C1 N1 61.7(10) . . . . ?
C23 C24 C25 I2 178.8(6) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C00V N3 C14 C15 109.7(8) . . . . ?
C00V C00Z C018 C01K -171.9(8) . . . . ?
C32 C31 C30 F6 178.3(6) . . . . ?
C32 C31 C30 C29 0.3(12) . . . . ?
C32 C33 C34 F8 -179.9(7) . . . . ?
C32 C33 C34 C29 -1.1(12) . . . . ?
C26 C27 C28 F5 -179.6(7) . . . . ?
C26 C27 C28 C23 0.8(11) . . . . ?
C00Y C00Z C018 C01K -0.6(12) . . . . ?
C00Y C01C C01J C01K 0.7(15) . . . . ?
C00Z C00Y C01C C01J 2.1(13) . . . . ?
C00Z C018 C01K F1 -178.2(8) . . . . ?
C00Z C018 C01K C01J 3.5(14) . . . . ?
C27 C26 C25 I2 -179.2(6) . . . . ?
C27 C26 C25 C24 -0.4(11) . . . . ?
C34 C29 C30 F6 179.7(7) . . . . ?
C34 C29 C30 C31 -2.3(12) . . . . ?
C34 C33 C32 F7 -179.6(7) . . . . ?
C34 C33 C32 C31 -1.1(12) . . . . ?
C22 N4 C8 C9 103.3(9) . . . . ?
C22 C21 C16 O1 -3.2(10) . . . . ?
C22 C21 C16 C17 174.0(7) . . . . ?
C22 C21 C20 C19 -175.0(7) . . . . ?
C17 C18 C19 F2 -179.5(7) . . . . ?
C17 C18 C19 C20 0.3(13) . . . . ?
C25 C24 C23 I1 -178.6(6) . . . . ?
C25 C24 C23 C28 0.5(11) . . . . ?
C25 C26 C27 I3 179.7(6) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C30 C31 C32 F7 180.0(6) . . . . ?
C30 C31 C32 C33 1.5(11) . . . . ?
C30 C29 C34 F8 -178.5(7) . . . . ?
C30 C29 C34 C33 2.7(12) . . . . ?
C14 N3 C00V C00Z -167.8(7) . . . . ?
C14 C15 C13 N2 -66.8(10) . . . . ?
C01C C00Y C00Z C00V 169.1(7) . . . . ?
C01C C00Y C00Z C018 -2.2(11) . . . . ?
C01C C01J C01K F1 178.1(9) . . . . ?
C01C C01J C01K C018 -3.6(15) . . . . ?
C13 N2 C12 C1 -169.3(7) . . . . ?
C13 C15 C14 N3 66.5(10) . . . . ?
C8 N4 C22 C21 -169.7(7) . . . . ?
C8 C9 C10 N1 -65.2(11) . . . . ?
C10 N1 C1 C12 -176.6(7) . . . . ?
C12 N2 C13 C15 -176.9(7) . . . . ?
C1 N1 C10 C9 -177.3(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 123 electrons were 
found in a volume of 597Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.8[H2O], 0.75[], 0.75[] per Asymmetric Unit 
which account for 32 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.134 0.232 0.295 141 30 '3.2 H2O'
2 0.134 0.768 0.705 142 30 ' '
3 0.162 0.056 0.663 10 1 ' '
4 0.366 0.268 0.795 142 30 ' '
5 0.338 0.556 0.837 9 1 ' '
6 0.634 0.732 0.205 142 30 ' '
7 0.661 0.444 0.163 10 1 ' '
8 0.838 0.944 0.337 10 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
