# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_ljc_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2fq5zb
_database_code_depnum_ccdc_archive 'CCDC 2255652'
loop_
_audit_author_name
_audit_author_address
'Jinchao Liang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 B N O4'
_chemical_formula_sum            'C20 H26 B N O4'
_chemical_formula_weight         355.23
_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'
B B 0.0013 0.0007 '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                   5.6258(16)
_cell_length_b                   15.020(4)
_cell_length_c                   23.475(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.160(11)
_cell_angle_gamma                90
_cell_volume                     1975.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.054
_cell_measurement_theta_min      2.718
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1564 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.9432.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.148
_diffrn_reflns_theta_min         1.742
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4589
_reflns_number_total             5794
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.041
_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)+(0.0544P)²+0.5534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C2(H2), C16(H16), C12(H12), C15(H15), C13(H13)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.27306(15) 0.79503(5) 0.82968(3) 0.03016(19) Uani 1 1 d . . . . .
O1 O 0.28620(14) 0.79761(5) 0.63906(3) 0.02973(19) Uani 1 1 d . . . . .
O3 O 0.55948(16) 0.88748(5) 0.80378(4) 0.0345(2) Uani 1 1 d . . . . .
O2 O 0.56666(18) 0.88941(6) 0.68093(4) 0.0396(2) Uani 1 1 d . . . . .
N1 N 0.41013(16) 0.59622(6) 0.73834(4) 0.02372(19) Uani 1 1 d . . . . .
C8 C 0.42048(19) 0.82849(7) 0.79158(5) 0.0234(2) Uani 1 1 d . . . . .
C9 C 0.37815(18) 0.77802(6) 0.73690(4) 0.0216(2) Uani 1 1 d . . . . .
H9 H 0.208657 0.757202 0.732485 0.026 Uiso 1 1 calc R U . . .
C11 C 0.32987(19) 0.82907(7) 0.58474(5) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.30215(19) 0.82736(7) 0.88597(5) 0.0246(2) Uani 1 1 d . . . . .
C10 C 0.42741(19) 0.83020(7) 0.68514(5) 0.0245(2) Uani 1 1 d . . . . .
C6 C 0.11484(19) 0.87344(7) 0.90580(5) 0.0260(2) Uani 1 1 d . . . . .
H6 H -0.024104 0.886464 0.881160 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3364(2) 0.88314(8) 0.99935(5) 0.0302(2) Uani 1 1 d . . . . .
C3 C 0.5219(2) 0.83607(8) 0.97775(5) 0.0323(3) Uani 1 1 d . . . . .
H3 H 0.661589 0.823057 1.002118 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3912(2) 0.88155(8) 0.47329(5) 0.0305(2) Uani 1 1 d . . . . .
C5 C 0.1333(2) 0.90054(8) 0.96270(5) 0.0289(2) Uani 1 1 d . . . . .
H5 H 0.004055 0.931696 0.976901 0.035 Uiso 1 1 calc R U . . .
C2 C 0.5060(2) 0.80790(8) 0.92134(5) 0.0304(2) Uani 1 1 d . . . . .
H2 H 0.633357 0.775648 0.907103 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1556(2) 0.87920(8) 0.55463(5) 0.0315(2) Uani 1 1 d . . . . .
H16 H 0.015923 0.896323 0.571769 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5339(2) 0.80447(8) 0.56044(5) 0.0319(2) Uani 1 1 d . . . . .
H12 H 0.653209 0.769982 0.581459 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1875(2) 0.90426(8) 0.49890(5) 0.0348(3) Uani 1 1 d . . . . .
H15 H 0.066424 0.937841 0.477819 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5628(2) 0.83077(8) 0.50489(5) 0.0334(3) Uani 1 1 d . . . . .
H13 H 0.703084 0.813699 0.487986 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2539(2) 0.58807(8) 0.68396(5) 0.0322(3) Uani 1 1 d . . . . .
H19A H 0.177229 0.529422 0.682221 0.048 Uiso 1 1 calc R U . . .
H19B H 0.350260 0.594864 0.651476 0.048 Uiso 1 1 calc R U . . .
H19C H 0.131230 0.634562 0.682382 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2606(2) 0.58706(8) 0.78708(5) 0.0331(3) Uani 1 1 d . . . . .
H18A H 0.140991 0.634635 0.785274 0.050 Uiso 1 1 calc R U . . .
H18B H 0.362096 0.591388 0.823156 0.050 Uiso 1 1 calc R U . . .
H18C H 0.180256 0.529117 0.784942 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5854(2) 0.52146(8) 0.74113(7) 0.0397(3) Uani 1 1 d . . . . .
H20A H 0.499682 0.464621 0.738087 0.059 Uiso 1 1 calc R U . . .
H20B H 0.684646 0.523829 0.777616 0.059 Uiso 1 1 calc R U . . .
H20C H 0.687094 0.526820 0.709528 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4261(3) 0.91023(11) 0.41300(6) 0.0468(3) Uani 1 1 d . . . . .
H17A H 0.277206 0.901466 0.388611 0.070 Uiso 1 1 calc R U . . .
H17B H 0.553100 0.874544 0.398358 0.070 Uiso 1 1 calc R U . . .
H17C H 0.470568 0.973307 0.412892 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3548(3) 0.91335(10) 1.06094(6) 0.0450(3) Uani 1 1 d . . . . .
H7A H 0.437460 0.867761 1.085147 0.067 Uiso 1 1 calc R U . . .
H7B H 0.194328 0.922616 1.072982 0.067 Uiso 1 1 calc R U . . .
H7C H 0.444599 0.969274 1.064667 0.067 Uiso 1 1 calc R U . . .
B1 B 0.5602(2) 0.68849(8) 0.74116(5) 0.0235(2) Uani 1 1 d . . . . .
H1A H 0.672(2) 0.6869(9) 0.7037(6) 0.032(3) Uiso 1 1 d . . . . .
H1B H 0.673(2) 0.6855(9) 0.7845(6) 0.031(3) Uiso 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
O4 C8 1.3688(13) . ?
O4 C1 1.4034(13) . ?
O1 C11 1.4022(13) . ?
O1 C10 1.3734(13) . ?
O3 C8 1.1993(13) . ?
O2 C10 1.1951(14) . ?
N1 C19 1.4885(15) . ?
N1 C18 1.4861(15) . ?
N1 C20 1.4920(14) . ?
N1 B1 1.6212(15) . ?
C8 C9 1.4915(15) . ?
C9 H9 1.0000 . ?
C9 C10 1.4927(15) . ?
C9 B1 1.6879(15) . ?
C11 C16 1.3795(16) . ?
C11 C12 1.3776(16) . ?
C1 C6 1.3764(15) . ?
C1 C2 1.3854(16) . ?
C6 H6 0.9500 . ?
C6 C5 1.3914(16) . ?
C4 C3 1.3930(18) . ?
C4 C5 1.3918(17) . ?
C4 C7 1.5101(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.3853(18) . ?
C14 C15 1.3839(18) . ?
C14 C13 1.3910(18) . ?
C14 C17 1.5090(18) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.3884(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3860(17) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
B1 H1A 1.126(14) . ?
B1 H1B 1.152(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
C8 O4 C1 117.51(8) . . ?
C10 O1 C11 117.38(8) . . ?
C19 N1 C20 108.23(9) . . ?
C19 N1 B1 111.75(9) . . ?
C18 N1 C19 108.74(9) . . ?
C18 N1 C20 108.31(9) . . ?
C18 N1 B1 112.12(9) . . ?
C20 N1 B1 107.57(9) . . ?
O4 C8 C9 108.46(9) . . ?
O3 C8 O4 122.38(10) . . ?
O3 C8 C9 129.14(10) . . ?
C8 C9 H9 109.0 . . ?
C8 C9 C10 114.00(9) . . ?
C8 C9 B1 107.75(8) . . ?
C10 C9 H9 109.0 . . ?
C10 C9 B1 108.09(8) . . ?
B1 C9 H9 109.0 . . ?
C16 C11 O1 118.38(10) . . ?
C12 C11 O1 120.46(10) . . ?
C12 C11 C16 120.96(11) . . ?
C6 C1 O4 117.67(10) . . ?
C6 C1 C2 121.41(11) . . ?
C2 C1 O4 120.77(10) . . ?
O1 C10 C9 108.50(9) . . ?
O2 C10 O1 122.50(10) . . ?
O2 C10 C9 128.98(10) . . ?
C1 C6 H6 120.7 . . ?
C1 C6 C5 118.59(10) . . ?
C5 C6 H6 120.7 . . ?
C3 C4 C7 120.80(12) . . ?
C5 C4 C3 118.06(11) . . ?
C5 C4 C7 121.14(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.14(11) . . ?
C2 C3 H3 119.4 . . ?
C15 C14 C13 117.75(11) . . ?
C15 C14 C17 121.31(12) . . ?
C13 C14 C17 120.94(12) . . ?
C6 C5 C4 121.65(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C2 C3 119.15(11) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C11 C16 H16 120.5 . . ?
C11 C16 C15 119.00(11) . . ?
C15 C16 H16 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.05(11) . . ?
C13 C12 H12 120.5 . . ?
C14 C15 C16 121.64(11) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.57(11) . . ?
C12 C13 H13 119.2 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 B1 C9 111.56(8) . . ?
N1 B1 H1A 105.9(7) . . ?
N1 B1 H1B 104.3(7) . . ?
C9 B1 H1A 110.4(7) . . ?
C9 B1 H1B 111.5(7) . . ?
H1A B1 H1B 112.9(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C8 C9 C10 151.79(9) . . . . ?
O4 C8 C9 B1 -88.25(10) . . . . ?
O4 C1 C6 C5 175.48(9) . . . . ?
O4 C1 C2 C3 -175.86(10) . . . . ?
O1 C11 C16 C15 -174.47(10) . . . . ?
O1 C11 C12 C13 174.82(10) . . . . ?
O3 C8 C9 C10 -29.75(16) . . . . ?
O3 C8 C9 B1 90.21(13) . . . . ?
C8 O4 C1 C6 116.39(11) . . . . ?
C8 O4 C1 C2 -68.05(13) . . . . ?
C8 C9 C10 O1 -152.19(9) . . . . ?
C8 C9 C10 O2 29.50(16) . . . . ?
C8 C9 B1 N1 116.83(9) . . . . ?
C11 O1 C10 O2 7.38(16) . . . . ?
C11 O1 C10 C9 -171.06(9) . . . . ?
C11 C16 C15 C14 -1.17(19) . . . . ?
C11 C12 C13 C14 0.23(19) . . . . ?
C1 O4 C8 O3 -4.96(15) . . . . ?
C1 O4 C8 C9 173.62(9) . . . . ?
C1 C6 C5 C4 0.82(17) . . . . ?
C10 O1 C11 C16 -114.54(12) . . . . ?
C10 O1 C11 C12 70.47(14) . . . . ?
C10 C9 B1 N1 -119.53(9) . . . . ?
C6 C1 C2 C3 -0.47(17) . . . . ?
C4 C3 C2 C1 0.23(17) . . . . ?
C3 C4 C5 C6 -1.05(17) . . . . ?
C5 C4 C3 C2 0.51(17) . . . . ?
C2 C1 C6 C5 -0.05(16) . . . . ?
C16 C11 C12 C13 -0.05(18) . . . . ?
C12 C11 C16 C15 0.50(18) . . . . ?
C15 C14 C13 C12 -0.86(18) . . . . ?
C13 C14 C15 C16 1.33(18) . . . . ?
C19 N1 B1 C9 60.15(11) . . . . ?
C18 N1 B1 C9 -62.23(11) . . . . ?
C20 N1 B1 C9 178.81(10) . . . . ?
C17 C14 C15 C16 -179.07(12) . . . . ?
C17 C14 C13 C12 179.54(12) . . . . ?
C7 C4 C3 C2 179.80(11) . . . . ?
C7 C4 C5 C6 179.67(11) . . . . ?
B1 C9 C10 O1 88.04(10) . . . . ?
B1 C9 C10 O2 -90.27(14) . . . . ?

_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_mo_mxx091101_0m
_database_code_depnum_ccdc_archive 'CCDC 2255651'
loop_
_audit_author_name
_audit_author_address
'Jinchao Liang'
;Fuzhou University
China
;
_audit_update_record             
;
2023-04-12 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2021-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Cl4 Fe2 N8'
_chemical_formula_sum            'C36 H26 Cl4 Fe2 N8'
_chemical_formula_weight         824.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7255(5)
_cell_length_b                   13.0219(7)
_cell_length_c                   15.4500(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.927(2)
_cell_angle_gamma                90
_cell_volume                     1742.66(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.697
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0780 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9527.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89855
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_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                3222
_reflns_number_total             4011
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     890
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      0.972
_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)+(0.0658P)²+5.6659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Fe1-Cl1 \\sim Fe1A-Cl1A
 with sigma of 0.02
 Fe1-Cl2 \\sim Fe1A-Cl2A
 with sigma of 0.02
 Fe1-N3 \\sim Fe1A-N3A
 with sigma of 0.02
 Fe1-N1 \\sim Fe1A-N1A
 with sigma of 0.02
 Fe1-N4 \\sim Fe1A-N4A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 N4-C16 \\sim N4A-C16A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 N3-C5 \\sim N3A-C5A
 with sigma of 0.02
 N3-C6 \\sim N3A-C6A
 with sigma of 0.02
 N1-C3 \\sim N1A-C3A
 with sigma of 0.02
 C3-C1 \\sim C3A-C1A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.02
 N2-C2 \\sim N2A-C2A
 with sigma of 0.02
 C18-C16 \\sim C18A-C16A
 with sigma of 0.04
 N2-C1 \\sim N2A-C1A
 with sigma of 0.02
 N2-C13 \\sim N2A-C13A
 with sigma of 0.02
 N4-C15 \\sim N4A-C15A
 with sigma of 0.02
 N4-C14 \\sim N4A-C14A
 with sigma of 0.02
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C5-C9 \\sim C5A-C9A
 with sigma of 0.02
 N2-C12 \\sim N2A-C12A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C16 \\sim C17A-C16A
 with sigma of 0.02
 C12-C11 \\sim C12A-C11A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C2-C1 \\sim C2A-C1A
 with sigma of 0.04
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 C18-C14 \\sim C18A-C14A
 with sigma of 0.02
 C14-C1 \\sim C14A-C1A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 N2-C3 \\sim N2A-C3A
 with sigma of 0.04
 N2-C14 \\sim N2A-C14A
 with sigma of 0.04
 C2-C10 \\sim C2A-C10A
 with sigma of 0.02
 C7-C6 \\sim C7A-C6A
 with sigma of 0.02
 N4-C18 \\sim N4A-C18A
 with sigma of 0.04
 N4-C1 \\sim N4A-C1A
 with sigma of 0.04
 Fe1-C5 \\sim Fe1A-C5A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 Fe1-C3 \\sim Fe1A-C3A
 with sigma of 0.04
 Fe1-C15 \\sim Fe1A-C15A
 with sigma of 0.04
 Fe1-C14 \\sim Fe1A-C14A
 with sigma of 0.04
 Fe1-C1 \\sim Fe1A-C1A
 with sigma of 0.04
 C4-C2 \\sim C4A-C2A
 with sigma of 0.04
 Fe1-C6 \\sim Fe1A-C6A
 with sigma of 0.04
 C3-C10 \\sim C3A-C10A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C17-C14 \\sim C17A-C14A
 with sigma of 0.04
 C12-C10 \\sim C12A-C10A
 with sigma of 0.04
 Cl1-Cl2 \\sim Cl1A-Cl2A
 with sigma of 0.04
 Cl1-N3 \\sim Cl1A-N3A
 with sigma of 0.04
 Cl1-N1 \\sim Cl1A-N1A
 with sigma of 0.04
 Cl1-N4 \\sim Cl1A-N4A
 with sigma of 0.04
 C18-C1 \\sim C18A-C1A
 with sigma of 0.04
 C11-C2 \\sim C11A-C2A
 with sigma of 0.04
 Cl2-N3 \\sim Cl2A-N3A
 with sigma of 0.04
 Cl2-N1 \\sim Cl2A-N1A
 with sigma of 0.04
 Cl2-N4 \\sim Cl2A-N4A
 with sigma of 0.04
 C8-C6 \\sim C8A-C6A
 with sigma of 0.04
 C2-C13 \\sim C2A-C13A
 with sigma of 0.04
 C1-C13 \\sim C1A-C13A
 with sigma of 0.04
 N3-N1 \\sim N3A-N1A
 with sigma of 0.04
 N3-N4 \\sim N3A-N4A
 with sigma of 0.04
 N3-C4 \\sim N3A-C4A
 with sigma of 0.04
 N3-C9 \\sim N3A-C9A
 with sigma of 0.04
 N3-C7 \\sim N3A-C7A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 N1-N4 \\sim N1A-N4A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-C14 \\sim N1A-C14A
 with sigma of 0.04
 N1-C2 \\sim N1A-C2A
 with sigma of 0.04
3. Restrained planarity
 C5, C9, C8, C7, C6, N3
 with sigma of 0.1
 N3A, C6A, C7A, C8A, C9A, C5A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C12) = Uanis(C12A)
Uanis(C4A) = Uanis(C4)
Uanis(C18A) = Uanis(C18)
Uanis(C9A) = Uanis(C9)
Uanis(N2A) = Uanis(N2)
Uanis(N4) = Uanis(N4A)
Uanis(N3A) = Uanis(N3)
Uanis(C7A) = Uanis(C7)
Uanis(N1) = Uanis(N1A)
Uanis(C10A) = Uanis(C10)
Uanis(C1) = Uanis(C1A)
Uanis(C16A) = Uanis(C16)
Uanis(Cl2A) = Uanis(Cl2)
Uanis(C5A) = Uanis(C5)
Uanis(C8A) = Uanis(C8)
Uanis(C6A) = Uanis(C6)
Uanis(C3A) = Uanis(C3)
Uanis(C1A) = Uanis(C1)
Uanis(C2A) = Uanis(C2)
Uanis(C11) = Uanis(C11A)
Uanis(C13) = Uanis(C13A)
Uanis(C14) = Uanis(C14A)
Uanis(C15) = Uanis(C15A)
Uanis(C17A) = Uanis(C17)
Uanis(Fe1) = Uanis(Fe1A)
Uanis(Cl1) = Uanis(Cl1A)
5. Others
 Sof(N3A)=Sof(Fe1A)=Sof(N1A)=Sof(N4A)=Sof(Cl2A)=Sof(Cl1A)=Sof(C3A)=Sof(C1A)=
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C4A)=Sof(H4A)=
 Sof(C2A)=Sof(N2A)=Sof(C16A)=Sof(H16A)=Sof(C18A)=Sof(H18A)=Sof(C9A)=Sof(H9A)=
 Sof(C7A)=Sof(H7A)=Sof(C10A)=Sof(H10A)=Sof(C13A)=Sof(H13A)=Sof(C17A)=Sof(H17A)=
 Sof(C8A)=Sof(H8A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=1-FVAR(1)
 Sof(Fe1)=Sof(Cl1)=Sof(Cl2)=Sof(N3)=Sof(N1)=Sof(N2)=Sof(N4)=Sof(C5)=Sof(C4)=
 Sof(H4)=Sof(C3)=Sof(C15)=Sof(H15)=Sof(C17)=Sof(H17)=Sof(C12)=Sof(H12)=Sof(C9)=
 Sof(H9)=Sof(C18)=Sof(H18)=Sof(C14)=Sof(C11)=Sof(H11)=Sof(C16)=Sof(H16)=Sof(C8)=
 Sof(H8)=Sof(C2)=Sof(C7)=Sof(H7)=Sof(C1)=Sof(C10)=Sof(H10)=Sof(C6)=Sof(H6)=
 Sof(C13)=Sof(H13)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C4A(H4A)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C12(H12), C9(H9), C18(H18), C11(H11), C16(H16), C8(H8),
 C7(H7), C10(H10), C6(H6), C13(H13), C15A(H15A), C6A(H6A), C16A(H16A),
 C18A(H18A), C9A(H9A), C7A(H7A), C10A(H10A), C13A(H13A), C17A(H17A), C8A(H8A),
 C11A(H11A), C12A(H12A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35387(18) 0.24154(12) 0.45384(10) 0.0366(3) Uani 0.683(3) 1 d D U P A
1
Cl1 Cl 0.2090(3) 0.1584(3) 0.33786(17) 0.0449(6) Uani 0.683(3) 1 d D U P A 1
Cl2 Cl 0.5949(2) 0.1822(2) 0.50349(16) 0.0640(6) Uani 0.683(3) 1 d D U P A 1
N3 N 0.4231(7) 0.3683(5) 0.3650(4) 0.0337(11) Uani 0.683(3) 1 d D U P A 1
N1 N 0.2687(7) 0.3613(5) 0.5201(5) 0.0423(11) Uani 0.683(3) 1 d D U P A 1
N2 N 0.1084(7) 0.4367(6) 0.5991(4) 0.0485(11) Uani 0.683(3) 1 d D U P A 1
N4 N 0.2059(7) 0.1720(5) 0.5467(4) 0.0503(12) Uani 0.683(3) 1 d D U P A 1
C5 C 0.430(2) 0.4703(6) 0.3794(7) 0.0348(8) Uani 0.683(3) 1 d D U P A 1
C4 C 0.4234(18) 0.5093(11) 0.4717(8) 0.0364(10) Uani 0.683(3) 1 d D U P A 1
H4 H 0.406553 0.583634 0.468309 0.044 Uiso 0.683(3) 1 calc R U P A 1
C3 C 0.2948(17) 0.4633(6) 0.5158(10) 0.0428(10) Uani 0.683(3) 1 d D U P A 1
C15 C 0.1827(9) 0.0708(7) 0.5532(4) 0.0571(13) Uani 0.683(3) 1 d D U P A 1
H15 H 0.244149 0.026412 0.525231 0.069 Uiso 0.683(3) 1 calc R U P A 1
C17 C -0.0327(9) 0.1004(8) 0.6317(5) 0.0653(15) Uani 0.683(3) 1 d D U P A 1
H17 H -0.117046 0.075812 0.656921 0.078 Uiso 0.683(3) 1 calc R U P A 1
C12 C -0.0343(9) 0.5625(8) 0.6657(5) 0.0580(15) Uani 0.683(3) 1 d D U P A 1
H12 H -0.112856 0.579869 0.698722 0.070 Uiso 0.683(3) 1 calc R U P A 1
C9 C 0.4576(13) 0.5399(7) 0.3149(7) 0.0398(13) Uani 0.683(3) 1 d D U P A 1
H9 H 0.458861 0.609980 0.326593 0.048 Uiso 0.683(3) 1 calc R U P A 1
C18 C -0.0096(9) 0.2047(8) 0.6258(5) 0.0608(13) Uani 0.683(3) 1 d D U P A 1
H18 H -0.073973 0.251306 0.649236 0.073 Uiso 0.683(3) 1 calc R U P A 1
C14 C 0.1132(8) 0.2379(7) 0.5835(4) 0.0513(13) Uani 0.683(3) 1 d D U P A 1
C11 C 0.0505(8) 0.6416(8) 0.6319(5) 0.0570(15) Uani 0.683(3) 1 d D U P A 1
H11 H 0.029621 0.709840 0.643910 0.068 Uiso 0.683(3) 1 calc R U P A 1
C16 C 0.0726(11) 0.0294(8) 0.5993(6) 0.0647(17) Uani 0.683(3) 1 d D U P A 1
H16 H 0.066497 -0.040942 0.608954 0.078 Uiso 0.683(3) 1 calc R U P A 1
C8 C 0.4830(15) 0.5052(7) 0.2333(7) 0.0429(14) Uani 0.683(3) 1 d D U P A 1
H8 H 0.500929 0.550939 0.189396 0.051 Uiso 0.683(3) 1 calc R U P A 1
C2 C 0.1938(10) 0.5146(6) 0.5638(6) 0.0475(11) Uani 0.683(3) 1 d D U P A 1
C7 C 0.4810(12) 0.3996(6) 0.2188(6) 0.0420(14) Uani 0.683(3) 1 d D U P A 1
H7 H 0.500659 0.372745 0.165437 0.050 Uiso 0.683(3) 1 calc R U P A 1
C1 C 0.1576(8) 0.3447(6) 0.5710(5) 0.0470(12) Uani 0.683(3) 1 d D U P A 1
C10 C 0.1631(9) 0.6181(7) 0.5817(5) 0.0526(14) Uani 0.683(3) 1 d D U P A 1
H10 H 0.219693 0.670159 0.559238 0.063 Uiso 0.683(3) 1 calc R U P A 1
C6 C 0.4492(8) 0.3365(6) 0.2853(5) 0.0386(13) Uani 0.683(3) 1 d D U P A 1
H6 H 0.445477 0.266228 0.274528 0.046 Uiso 0.683(3) 1 calc R U P A 1
C13 C -0.0060(8) 0.4611(8) 0.6520(4) 0.0542(13) Uani 0.683(3) 1 d D U P A 1
H13 H -0.060672 0.409888 0.676955 0.065 Uiso 0.683(3) 1 calc R U P A 1
N3A N 0.4608(18) 0.3769(10) 0.3623(10) 0.0337(11) Uani 0.317(3) 1 d D U P A 2
Fe1A Fe 0.3968(4) 0.2392(3) 0.4390(2) 0.0366(3) Uani 0.317(3) 1 d D U P A 2
N1A N 0.2995(17) 0.3445(10) 0.5164(11) 0.0423(11) Uani 0.317(3) 1 d D U P A 2
N4A N 0.2621(14) 0.1495(10) 0.5286(8) 0.0503(12) Uani 0.317(3) 1 d D U P A 2
Cl2A Cl 0.6418(6) 0.1793(5) 0.4812(4) 0.0640(6) Uani 0.317(3) 1 d D U P A 2
Cl1A Cl 0.2409(8) 0.1696(7) 0.3192(4) 0.0449(6) Uani 0.317(3) 1 d D U P A 2
C3A C 0.292(4) 0.4477(11) 0.513(2) 0.0428(10) Uani 0.317(3) 1 d D U P A 2
C1A C 0.1859(18) 0.3121(11) 0.5628(11) 0.0470(12) Uani 0.317(3) 1 d D U P A 2
C15A C 0.2557(18) 0.0454(12) 0.5331(10) 0.0571(13) Uani 0.317(3) 1 d D U P A 2
H15A H 0.324585 0.007309 0.504648 0.069 Uiso 0.317(3) 1 calc R U P A 2
C14A C 0.1593(18) 0.2012(12) 0.5710(10) 0.0513(13) Uani 0.317(3) 1 d D U P A 2
C5A C 0.434(4) 0.4762(13) 0.3798(15) 0.0348(8) Uani 0.317(3) 1 d D U P A 2
C6A C 0.4951(18) 0.3520(13) 0.2819(10) 0.0386(13) Uani 0.317(3) 1 d D U P A 2
H6A H 0.516619 0.283825 0.270165 0.046 Uiso 0.317(3) 1 calc R U P A 2
C4A C 0.412(4) 0.508(2) 0.4722(18) 0.0364(10) Uani 0.317(3) 1 d D U P A 2
H4A H 0.384647 0.581466 0.472398 0.044 Uiso 0.317(3) 1 calc R U P A 2
C2A C 0.182(2) 0.4835(11) 0.5645(14) 0.0475(11) Uani 0.317(3) 1 d D U P A 2
N2A N 0.1139(16) 0.3942(11) 0.5936(10) 0.0485(11) Uani 0.317(3) 1 d D U P A 2
C16A C 0.151(2) -0.0070(14) 0.5782(10) 0.0647(17) Uani 0.317(3) 1 d D U P A 2
H16A H 0.157783 -0.077987 0.584086 0.078 Uiso 0.317(3) 1 calc R U P A 2
C18A C 0.0523(18) 0.1545(14) 0.6189(10) 0.0608(13) Uani 0.317(3) 1 d D U P A 2
H18A H -0.005936 0.194369 0.652808 0.073 Uiso 0.317(3) 1 calc R U P A 2
C9A C 0.433(3) 0.5511(16) 0.3160(15) 0.0398(13) Uani 0.317(3) 1 d D U P A 2
H9A H 0.411569 0.619014 0.328672 0.048 Uiso 0.317(3) 1 calc R U P A 2
C7A C 0.499(3) 0.4233(15) 0.2171(13) 0.0420(14) Uani 0.317(3) 1 d D U P A 2
H7A H 0.525598 0.404071 0.162802 0.050 Uiso 0.317(3) 1 calc R U P A 2
C10A C 0.1309(19) 0.5814(13) 0.5884(12) 0.0526(14) Uani 0.317(3) 1 d D U P A 2
H10A H 0.175564 0.640403 0.568581 0.063 Uiso 0.317(3) 1 calc R U P A 2
C13A C -0.0045(17) 0.4014(15) 0.6471(9) 0.0542(13) Uani 0.317(3) 1 d D U P A 2
H13A H -0.050118 0.343054 0.667475 0.065 Uiso 0.317(3) 1 calc R U P A 2
C17A C 0.033(2) 0.0494(16) 0.6160(13) 0.0653(15) Uani 0.317(3) 1 d D U P A 2
H17A H -0.050153 0.017004 0.636811 0.078 Uiso 0.317(3) 1 calc R U P A 2
C8A C 0.464(3) 0.5245(16) 0.2337(16) 0.0429(14) Uani 0.317(3) 1 d D U P A 2
H8A H 0.462061 0.573767 0.189961 0.051 Uiso 0.317(3) 1 calc R U P A 2
C11A C 0.017(2) 0.5890(15) 0.6401(11) 0.0570(15) Uani 0.317(3) 1 d D U P A 2
H11A H -0.017118 0.652990 0.656819 0.068 Uiso 0.317(3) 1 calc R U P A 2
C12A C -0.0504(19) 0.4985(16) 0.6681(10) 0.0580(15) Uani 0.317(3) 1 d D U P A 2
H12A H -0.130053 0.504623 0.702731 0.070 Uiso 0.317(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.332(3) . ?
Fe1 Cl2 2.285(2) . ?
Fe1 N3 2.275(5) . ?
Fe1 N1 2.053(6) . ?
Fe1 N4 2.234(6) . ?
N3 C5 1.346(8) . ?
N3 C6 1.344(7) . ?
N1 C3 1.351(8) . ?
N1 C1 1.337(7) . ?
N2 C2 1.407(9) . ?
N2 C1 1.361(9) . ?
N2 C13 1.401(8) . ?
N4 C15 1.339(10) . ?
N4 C14 1.350(10) . ?
C5 C4 1.521(8) . ?
C5 C9 1.390(8) . ?
C4 C4 1.53(4) 3_666 ?
C4 H4 0.9800 . ?
C4 C3 1.505(8) . ?
C3 C2 1.389(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(13) . ?
C17 C16 1.435(14) . ?
C12 H12 0.9300 . ?
C12 C11 1.406(13) . ?
C12 C13 1.365(13) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(8) . ?
C18 H18 0.9300 . ?
C18 C14 1.389(9) . ?
C14 C1 1.463(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.358(8) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.392(9) . ?
C2 C10 1.408(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(8) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
N3A Fe1A 2.256(11) . ?
N3A C5A 1.348(13) . ?
N3A C6A 1.352(13) . ?
Fe1A N1A 2.068(11) . ?
Fe1A N4A 2.248(10) . ?
Fe1A Cl2A 2.295(5) . ?
Fe1A Cl1A 2.344(8) . ?
N1A C3A 1.346(14) . ?
N1A C1A 1.358(13) . ?
N4A C15A 1.358(15) . ?
N4A C14A 1.353(16) . ?
C3A C4A 1.509(14) . ?
C3A C2A 1.394(13) . ?
C1A C14A 1.471(16) . ?
C1A N2A 1.355(14) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.390(16) . ?
C14A C18A 1.399(15) . ?
C5A C4A 1.522(13) . ?
C5A C9A 1.386(14) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.370(14) . ?
C4A C4A 1.69(8) 3_666 ?
C4A H4A 0.9800 . ?
C2A N2A 1.405(15) . ?
C2A C10A 1.414(15) . ?
N2A C13A 1.402(13) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.45(2) . ?
C18A H18A 0.9300 . ?
C18A C17A 1.380(19) . ?
C9A H9A 0.9300 . ?
C9A C8A 1.376(14) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.383(15) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.356(15) . ?
C13A H13A 0.9300 . ?
C13A C12A 1.378(19) . ?
C17A H17A 0.9300 . ?
C8A H8A 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.41(2) . ?
C12A H12A 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
Cl2 Fe1 Cl1 119.51(12) . . ?
N3 Fe1 Cl1 91.85(19) . . ?
N3 Fe1 Cl2 98.48(17) . . ?
N1 Fe1 Cl1 122.7(2) . . ?
N1 Fe1 Cl2 117.6(2) . . ?
N1 Fe1 N3 83.6(3) . . ?
N1 Fe1 N4 73.5(3) . . ?
N4 Fe1 Cl1 90.20(17) . . ?
N4 Fe1 Cl2 103.12(17) . . ?
N4 Fe1 N3 153.9(3) . . ?
C5 N3 Fe1 128.7(5) . . ?
C6 N3 Fe1 114.5(5) . . ?
C6 N3 C5 116.5(6) . . ?
C3 N1 Fe1 130.5(5) . . ?
C1 N1 Fe1 120.2(5) . . ?
C1 N1 C3 109.0(6) . . ?
C1 N2 C2 108.0(5) . . ?
C1 N2 C13 131.3(7) . . ?
C13 N2 C2 120.7(7) . . ?
C15 N4 Fe1 123.5(6) . . ?
C15 N4 C14 119.3(7) . . ?
C14 N4 Fe1 115.8(5) . . ?
N3 C5 C4 118.5(7) . . ?
N3 C5 C9 122.2(7) . . ?
C9 C5 C4 119.0(8) . . ?
C5 C4 C4 110.8(13) . 3_666 ?
C5 C4 H4 107.6 . . ?
C4 C4 H4 107.6 3_666 . ?
C3 C4 C5 114.0(9) . . ?
C3 C4 C4 109.1(14) . 3_666 ?
C3 C4 H4 107.6 . . ?
N1 C3 C4 123.5(8) . . ?
N1 C3 C2 109.0(6) . . ?
C2 C3 C4 127.3(8) . . ?
N4 C15 H15 118.4 . . ?
N4 C15 C16 123.2(9) . . ?
C16 C15 H15 118.4 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.5(7) . . ?
C16 C17 H17 119.8 . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C13 C12 C11 122.6(7) . . ?
C5 C9 H9 120.0 . . ?
C8 C9 C5 120.1(8) . . ?
C8 C9 H9 120.0 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C14 117.7(9) . . ?
C14 C18 H18 121.1 . . ?
N4 C14 C18 122.4(8) . . ?
N4 C14 C1 111.5(5) . . ?
C18 C14 C1 126.1(8) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(8) . . ?
C10 C11 H11 120.1 . . ?
C15 C16 C17 116.4(9) . . ?
C15 C16 H16 121.8 . . ?
C17 C16 H16 121.8 . . ?
C9 C8 H8 121.0 . . ?
C9 C8 C7 118.0(8) . . ?
C7 C8 H8 121.0 . . ?
N2 C2 C10 119.5(6) . . ?
C3 C2 N2 105.0(6) . . ?
C3 C2 C10 135.5(7) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 118.1(7) . . ?
C6 C7 H7 121.0 . . ?
N1 C1 N2 108.9(6) . . ?
N1 C1 C14 116.9(7) . . ?
N2 C1 C14 134.2(6) . . ?
C11 C10 C2 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C2 C10 H10 120.1 . . ?
N3 C6 C7 125.0(7) . . ?
N3 C6 H6 117.5 . . ?
C7 C6 H6 117.5 . . ?
N2 C13 H13 121.1 . . ?
C12 C13 N2 117.7(8) . . ?
C12 C13 H13 121.1 . . ?
C5A N3A Fe1A 126.7(11) . . ?
C5A N3A C6A 118.5(12) . . ?
C6A N3A Fe1A 112.9(10) . . ?
N3A Fe1A Cl2A 98.0(4) . . ?
N3A Fe1A Cl1A 92.8(5) . . ?
N1A Fe1A N3A 85.5(5) . . ?
N1A Fe1A N4A 73.0(5) . . ?
N1A Fe1A Cl2A 119.7(6) . . ?
N1A Fe1A Cl1A 118.3(5) . . ?
N4A Fe1A N3A 156.5(5) . . ?
N4A Fe1A Cl2A 100.8(4) . . ?
N4A Fe1A Cl1A 89.4(4) . . ?
Cl2A Fe1A Cl1A 121.6(3) . . ?
C3A N1A Fe1A 131.5(10) . . ?
C3A N1A C1A 107.1(11) . . ?
C1A N1A Fe1A 118.4(9) . . ?
C15A N4A Fe1A 125.3(10) . . ?
C14A N4A Fe1A 117.8(9) . . ?
C14A N4A C15A 116.0(12) . . ?
N1A C3A C4A 120.3(16) . . ?
N1A C3A C2A 110.3(11) . . ?
C2A C3A C4A 128.3(15) . . ?
N1A C1A C14A 118.9(12) . . ?
N2A C1A N1A 109.8(11) . . ?
N2A C1A C14A 131.3(12) . . ?
N4A C15A H15A 118.3 . . ?
N4A C15A C16A 123.3(16) . . ?
C16A C15A H15A 118.3 . . ?
N4A C14A C1A 109.0(11) . . ?
N4A C14A C18A 124.3(14) . . ?
C18A C14A C1A 126.5(15) . . ?
N3A C5A C4A 119.8(16) . . ?
N3A C5A C9A 121.2(14) . . ?
C9A C5A C4A 118.9(16) . . ?
N3A C6A H6A 118.7 . . ?
N3A C6A C7A 122.5(14) . . ?
C7A C6A H6A 118.7 . . ?
C3A C4A C5A 115.0(17) . . ?
C3A C4A C4A 111(3) . 3_666 ?
C3A C4A H4A 109.2 . . ?
C5A C4A C4A 103(3) . 3_666 ?
C5A C4A H4A 109.2 . . ?
C4A C4A H4A 109.2 3_666 . ?
C3A C2A N2A 104.5(11) . . ?
C3A C2A C10A 135.3(13) . . ?
N2A C2A C10A 120.2(12) . . ?
C1A N2A C2A 108.0(10) . . ?
C1A N2A C13A 131.7(13) . . ?
C13A N2A C2A 120.3(13) . . ?
C15A C16A H16A 120.1 . . ?
C15A C16A C17A 119.7(16) . . ?
C17A C16A H16A 120.1 . . ?
C14A C18A H18A 120.0 . . ?
C17A C18A C14A 120.0(16) . . ?
C17A C18A H18A 120.0 . . ?
C5A C9A H9A 120.1 . . ?
C8A C9A C5A 119.7(15) . . ?
C8A C9A H9A 120.1 . . ?
C6A C7A H7A 120.5 . . ?
C6A C7A C8A 118.9(15) . . ?
C8A C7A H7A 120.5 . . ?
C2A C10A H10A 120.0 . . ?
C11A C10A C2A 119.9(15) . . ?
C11A C10A H10A 120.0 . . ?
N2A C13A H13A 121.4 . . ?
C12A C13A N2A 117.1(15) . . ?
C12A C13A H13A 121.4 . . ?
C16A C17A H17A 122.4 . . ?
C18A C17A C16A 115.3(15) . . ?
C18A C17A H17A 122.4 . . ?
C9A C8A C7A 118.9(15) . . ?
C9A C8A H8A 120.5 . . ?
C7A C8A H8A 120.5 . . ?
C10A C11A H11A 120.6 . . ?
C10A C11A C12A 118.8(16) . . ?
C12A C11A H11A 120.6 . . ?
C13A C12A C11A 123.6(14) . . ?
C13A C12A H12A 118.2 . . ?
C11A C12A H12A 118.2 . . ?

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
Fe1 N3 C5 C4 13.8(18) . . . . ?
Fe1 N3 C5 C9 -172.5(8) . . . . ?
Fe1 N3 C6 C7 174.9(6) . . . . ?
Fe1 N1 C3 C4 -13(2) . . . . ?
Fe1 N1 C3 C2 171.4(8) . . . . ?
Fe1 N1 C1 N2 -172.8(5) . . . . ?
Fe1 N1 C1 C14 6.1(9) . . . . ?
Fe1 N4 C15 C16 -168.8(6) . . . . ?
Fe1 N4 C14 C18 164.6(5) . . . . ?
Fe1 N4 C14 C1 -14.2(7) . . . . ?
N3 C5 C4 C4 75.1(16) . . . 3_666 ?
N3 C5 C4 C3 -48.4(19) . . . . ?
N3 C5 C9 C8 -1.7(16) . . . . ?
N1 C3 C2 N2 1.5(15) . . . . ?
N1 C3 C2 C10 -178.2(11) . . . . ?
N2 C2 C10 C11 -0.7(13) . . . . ?
N4 C15 C16 C17 7.9(11) . . . . ?
N4 C14 C1 N1 6.1(9) . . . . ?
N4 C14 C1 N2 -175.4(8) . . . . ?
C5 N3 C6 C7 -0.4(12) . . . . ?
C5 C4 C3 N1 51(2) . . . . ?
C5 C4 C3 C2 -134.8(17) . . . . ?
C5 C9 C8 C7 -0.4(12) . . . . ?
C4 C5 C9 C8 172.1(13) . . . . ?
C4 C4 C3 N1 -73.5(18) 3_666 . . . ?
C4 C4 C3 C2 101(2) 3_666 . . . ?
C4 C3 C2 N2 -173.4(15) . . . . ?
C4 C3 C2 C10 7(3) . . . . ?
C3 N1 C1 N2 1.1(12) . . . . ?
C3 N1 C1 C14 180.0(10) . . . . ?
C3 C2 C10 C11 178.9(14) . . . . ?
C15 N4 C14 C18 -2.2(10) . . . . ?
C15 N4 C14 C1 179.0(6) . . . . ?
C17 C18 C14 N4 1.9(10) . . . . ?
C17 C18 C14 C1 -179.5(7) . . . . ?
C12 C11 C10 C2 0.1(11) . . . . ?
C9 C5 C4 C4 -98.9(16) . . . 3_666 ?
C9 C5 C4 C3 137.6(14) . . . . ?
C9 C8 C7 C6 2.0(14) . . . . ?
C18 C17 C16 C15 -8.0(11) . . . . ?
C18 C14 C1 N1 -172.7(7) . . . . ?
C18 C14 C1 N2 5.8(13) . . . . ?
C14 N4 C15 C16 -3.1(10) . . . . ?
C11 C12 C13 N2 -2.7(10) . . . . ?
C16 C17 C18 C14 3.3(11) . . . . ?
C8 C7 C6 N3 -1.7(13) . . . . ?
C2 N2 C1 N1 -0.1(9) . . . . ?
C2 N2 C1 C14 -178.7(8) . . . . ?
C2 N2 C13 C12 1.9(10) . . . . ?
C1 N1 C3 C4 173.5(13) . . . . ?
C1 N1 C3 C2 -1.7(15) . . . . ?
C1 N2 C2 C3 -0.9(11) . . . . ?
C1 N2 C2 C10 178.9(8) . . . . ?
C1 N2 C13 C12 -177.0(7) . . . . ?
C6 N3 C5 C4 -171.7(11) . . . . ?
C6 N3 C5 C9 2.1(17) . . . . ?
C13 N2 C2 C3 179.9(10) . . . . ?
C13 N2 C2 C10 -0.3(12) . . . . ?
C13 N2 C1 N1 179.0(7) . . . . ?
C13 N2 C1 C14 0.3(14) . . . . ?
C13 C12 C11 C10 1.7(11) . . . . ?
N3A C5A C4A C3A -52(4) . . . . ?
N3A C5A C4A C4A 69(3) . . . 3_666 ?
N3A C5A C9A C8A -2(4) . . . . ?
N3A C6A C7A C8A -1(2) . . . . ?
Fe1A N3A C5A C4A 23(4) . . . . ?
Fe1A N3A C5A C9A -160(2) . . . . ?
Fe1A N3A C6A C7A 163.4(12) . . . . ?
Fe1A N1A C3A C4A -26(5) . . . . ?
Fe1A N1A C3A C2A 165.1(17) . . . . ?
Fe1A N1A C1A C14A 13(2) . . . . ?
Fe1A N1A C1A N2A -166.6(12) . . . . ?
Fe1A N4A C15A C16A -168.7(12) . . . . ?
Fe1A N4A C14A C1A -12.9(17) . . . . ?
Fe1A N4A C14A C18A 170.6(12) . . . . ?
N1A C3A C4A C5A 54(4) . . . . ?
N1A C3A C4A C4A -63(4) . . . 3_666 ?
N1A C3A C2A N2A -5(3) . . . . ?
N1A C3A C2A C10A 177(3) . . . . ?
N1A C1A C14A N4A 1(2) . . . . ?
N1A C1A C14A C18A 177.2(17) . . . . ?
N1A C1A N2A C2A 1(2) . . . . ?
N1A C1A N2A C13A -177.1(17) . . . . ?
N4A C15A C16A C17A 6(2) . . . . ?
N4A C14A C18A C17A -8(3) . . . . ?
C3A N1A C1A C14A 175(2) . . . . ?
C3A N1A C1A N2A -4(3) . . . . ?
C3A C2A N2A C1A 2(3) . . . . ?
C3A C2A N2A C13A -179(2) . . . . ?
C3A C2A C10A C11A 179(3) . . . . ?
C1A N1A C3A C4A 175(3) . . . . ?
C1A N1A C3A C2A 6(3) . . . . ?
C1A C14A C18A C17A 175.7(17) . . . . ?
C1A N2A C13A C12A 178.7(18) . . . . ?
C15A N4A C14A C1A 177.6(13) . . . . ?
C15A N4A C14A C18A 1(2) . . . . ?
C15A C16A C17A C18A -12(3) . . . . ?
C14A N4A C15A C16A 0(2) . . . . ?
C14A C1A N2A C2A -178.2(19) . . . . ?
C14A C1A N2A C13A 4(3) . . . . ?
C14A C18A C17A C16A 13(3) . . . . ?
C5A N3A C6A C7A -2(2) . . . . ?
C5A C9A C8A C7A -1(3) . . . . ?
C6A N3A C5A C4A -174(2) . . . . ?
C6A N3A C5A C9A 3(4) . . . . ?
C6A C7A C8A C9A 3(3) . . . . ?
C4A C3A C2A N2A -173(3) . . . . ?
C4A C3A C2A C10A 9(6) . . . . ?
C4A C5A C9A C8A 175(3) . . . . ?
C2A C3A C4A C5A -139(4) . . . . ?
C2A C3A C4A C4A 104(4) . . . 3_666 ?
C2A N2A C13A C12A 1(2) . . . . ?
C2A C10A C11A C12A -1(3) . . . . ?
N2A C1A C14A N4A -180.0(18) . . . . ?
N2A C1A C14A C18A -4(3) . . . . ?
N2A C2A C10A C11A 1(3) . . . . ?
N2A C13A C12A C11A -1(2) . . . . ?
C9A C5A C4A C3A 131(3) . . . . ?
C9A C5A C4A C4A -108(3) . . . 3_666 ?
C10A C2A N2A C1A -179.0(19) . . . . ?
C10A C2A N2A C13A -1(3) . . . . ?
C10A C11A C12A C13A 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
