# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_1-HTP
_database_code_depnum_ccdc_archive 'CCDC 2262468'
loop_
_audit_author_name
_audit_author_address
'Tingting Ying'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-10-12 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Fe, C6 H16 N'
_chemical_formula_sum            'C6 H16 Br4 Fe N'
_chemical_formula_weight         477.69
_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'
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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.769(3)
_cell_length_b                   12.709(4)
_cell_length_c                   13.551(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1510.4(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    430
_cell_measurement_temperature    400.0
_cell_measurement_theta_max      19.36
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.206
_shelx_estimated_absorpt_T_min   0.129
_exptl_absorpt_coefficient_mu    11.544
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1343 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.6063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4543
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.959
_diffrn_reflns_theta_min         3.198
_diffrn_ambient_temperature      400.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.976
_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         0.808
_reflns_Friedel_fraction_full    0.887
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                834
_reflns_number_total             1461
_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 V8.40B (?, 2016)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.719
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Flack x determined using 252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      0.959
_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)+(0.0992P)²+4.0141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2296
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3
 1.42 with sigma of 0.02
 C5-N8 = C7-N8
 1.49 with sigma of 0.02
 C3-C4
 1.47 with sigma of 0.02
 C4-N8
 1.6 with sigma of 0.02
 C6-N8
 1.5 with sigma of 0.02
 C1-C8
 1.42 with sigma of 0.02
 C8-C9
 1.47 with sigma of 0.02
 C9-N1
 1.6 with sigma of 0.02
 C10-N1 = C12-N1
 1.49 with sigma of 0.02
 C11-N1
 1.5 with sigma of 0.02
 C5-C7 = C6-C7
 2.42 with sigma of 0.04
 C4-C7
 2.66 with sigma of 0.04
 C1-C9
 2.51 with sigma of 0.04
 C5-C6
 2.41 with sigma of 0.04
 C4-C5
 2.26 with sigma of 0.04
 C10-C11
 2.41 with sigma of 0.04
 C9-C10
 2.26 with sigma of 0.04
 C8-N1 = C9-C11
 2.65 with sigma of 0.04
 C9-C12
 2.66 with sigma of 0.04
 C10-C12 = C11-C12
 2.42 with sigma of 0.04
 C2-C4
 2.51 with sigma of 0.04
 C3-N8 = C4-C6
 2.65 with sigma of 0.04
3. 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
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C2(0.25) H2A(0.25) H2B(0.25) H2C(0.25) C3(0.25) H3A(0.25)
 H3B(0.25) C4(0.25) H4A(0.25) H4B(0.25) C5(0.25) H5A(0.25) H5B(0.25) H5C(0.25)
 C6(0.25) H6A(0.25) H6B(0.25) H6C(0.25) C7(0.25) H7A(0.25) H7B(0.25) H7C(0.25)
 N8(0.25) C1(0.25) H1A(0.25) H1B(0.25) H1C(0.25) C8(0.25) H8A(0.25) H8B(0.25)
 C9(0.25) H9A(0.25) H9B(0.25) C10(0.25) H10A(0.25) H10B(0.25) H10C(0.25)
 C11(0.25) H11A(0.25) H11B(0.25) H11C(0.25) C12(0.25) H12A(0.25) H12B(0.25)
 H12C(0.25) N1(0.25)
6.a Riding coordinates:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.500000 0.5003(5) 0.4295(3) 0.0936(15) Uani 1 2 d S T P . .
Br02 Br 0.500000 0.6588(3) 0.6678(4) 0.0975(15) Uani 1 2 d S T P . .
Br03 Br 0.2836(3) 0.3980(2) 0.6529(3) 0.0984(12) Uani 1 1 d . . . . .
Fe04 Fe 0.500000 0.4910(4) 0.6012(4) 0.0649(14) Uani 1 2 d S T P . .
C2 C -0.01(2) 0.654(5) 0.459(5) 0.068(12) Uani 0.25 1 d D U P A -2
H2A H -0.022802 0.718080 0.423069 0.101 Uiso 0.25 1 calc R U P A -2
H2B H 0.100162 0.649539 0.477092 0.101 Uiso 0.25 1 calc R U P A -2
H2C H -0.067049 0.654161 0.517775 0.101 Uiso 0.25 1 calc R U P A -2
C3 C -0.045(10) 0.566(5) 0.399(6) 0.075(9) Uani 0.25 1 d D U P A -2
H3A H -0.086018 0.594647 0.338149 0.090 Uiso 0.25 1 calc R U P A -2
H3B H -0.129315 0.531082 0.432135 0.090 Uiso 0.25 1 calc R U P A -2
C4 C 0.064(8) 0.485(4) 0.372(6) 0.076(8) Uani 0.25 1 d D U P A -2
H4A H 0.138359 0.481557 0.424709 0.091 Uiso 0.25 1 calc R U P A -2
H4B H 0.117485 0.510489 0.314028 0.091 Uiso 0.25 1 calc R U P A -2
C5 C -0.019(12) 0.386(6) 0.242(4) 0.076(10) Uani 0.25 1 d D U P A -2
H5A H -0.125164 0.371415 0.229758 0.114 Uiso 0.25 1 d R U P A -2
H5B H 0.042446 0.340175 0.202178 0.114 Uiso 0.25 1 d R U P A -2
H5C H 0.002546 0.457645 0.226298 0.114 Uiso 0.25 1 d R U P A -2
C6 C 0.141(10) 0.286(6) 0.352(7) 0.076(10) Uani 0.25 1 d D U P A -2
H6A H 0.222085 0.306969 0.309153 0.113 Uiso 0.25 1 calc R U P A -2
H6B H 0.101637 0.218713 0.330508 0.113 Uiso 0.25 1 calc R U P A -2
H6C H 0.177911 0.279486 0.418245 0.113 Uiso 0.25 1 calc R U P A -2
C7 C -0.115(9) 0.318(8) 0.402(6) 0.072(10) Uani 0.25 1 d D U P A -2
H7A H -0.090660 0.312709 0.470933 0.108 Uiso 0.25 1 d R U P A -2
H7B H -0.135270 0.249139 0.376083 0.108 Uiso 0.25 1 d R U P A -2
H7C H -0.204250 0.361299 0.394113 0.108 Uiso 0.25 1 d R U P A -2
N8 N 0.015(8) 0.366(4) 0.348(4) 0.075(7) Uani 0.25 1 d D U P A -2
C1 C -0.075(13) 0.580(6) 0.588(5) 0.085(15) Uani 0.25 1 d D U P B -1
H1A H -0.055911 0.638689 0.545929 0.127 Uiso 0.25 1 calc R U P B -1
H1B H 0.007776 0.572104 0.634159 0.127 Uiso 0.25 1 calc R U P B -1
H1C H -0.168166 0.591143 0.624142 0.127 Uiso 0.25 1 calc R U P B -1
C8 C -0.088(12) 0.486(6) 0.531(5) 0.085(10) Uani 0.25 1 d D U P B -1
H8A H -0.194696 0.465342 0.532145 0.102 Uiso 0.25 1 calc R U P B -1
H8B H -0.031048 0.431769 0.563946 0.102 Uiso 0.25 1 calc R U P B -1
C9 C -0.041(10) 0.486(4) 0.427(4) 0.078(8) Uani 0.25 1 d D U P B -1
H9A H 0.051131 0.528494 0.423092 0.093 Uiso 0.25 1 calc R U P B -1
H9B H -0.118680 0.523184 0.390233 0.093 Uiso 0.25 1 calc R U P B -1
C10 C -0.068(10) 0.311(6) 0.447(5) 0.074(10) Uani 0.25 1 d D U P B -1
H10A H 0.006088 0.303267 0.498202 0.111 Uiso 0.25 1 calc R U P B -1
H10B H -0.091230 0.242574 0.419611 0.111 Uiso 0.25 1 calc R U P B -1
H10C H -0.159350 0.341441 0.472920 0.111 Uiso 0.25 1 calc R U P B -1
C11 C -0.095(9) 0.362(7) 0.274(4) 0.075(10) Uani 0.25 1 d D U P B -1
H11A H -0.171658 0.309422 0.284759 0.112 Uiso 0.25 1 calc R U P B -1
H11B H -0.027474 0.340020 0.222684 0.112 Uiso 0.25 1 calc R U P B -1
H11C H -0.143619 0.427115 0.255265 0.112 Uiso 0.25 1 calc R U P B -1
C12 C 0.158(7) 0.355(8) 0.352(6) 0.074(10) Uani 0.25 1 d D U P B -1
H12A H 0.206245 0.412490 0.318589 0.111 Uiso 0.25 1 calc R U P B -1
H12B H 0.167809 0.292168 0.313099 0.111 Uiso 0.25 1 calc R U P B -1
H12C H 0.207144 0.344131 0.414881 0.111 Uiso 0.25 1 calc R U P B -1
N1 N -0.006(7) 0.379(4) 0.368(3) 0.075(7) Uani 0.25 1 d D U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Fe04 2.331(6) . ?
Br02 Fe04 2.316(6) . ?
Br03 Fe04 2.343(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.42(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.46(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N8 1.60(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9602 . ?
C5 H5C 0.9598 . ?
C5 N8 1.49(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N8 1.51(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9600 . ?
C7 N8 1.49(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C8 1.43(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.46(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N1 1.61(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 N1 1.48(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 N1 1.51(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 N1 1.49(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br01 Fe04 Br03 108.9(2) . . ?
Br01 Fe04 Br03 108.9(2) . 4_655 ?
Br02 Fe04 Br01 110.0(3) . . ?
Br02 Fe04 Br03 110.36(19) . 4_655 ?
Br02 Fe04 Br03 110.36(19) . . ?
Br03 Fe04 Br03 108.2(2) 4_655 . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 H3A 106.7 . . ?
C2 C3 H3B 106.7 . . ?
C2 C3 C4 123(5) . . ?
H3A C3 H3B 106.6 . . ?
C4 C3 H3A 106.7 . . ?
C4 C3 H3B 106.7 . . ?
C3 C4 H4A 106.6 . . ?
C3 C4 H4B 106.6 . . ?
C3 C4 N8 123(4) . . ?
H4A C4 H4B 106.6 . . ?
N8 C4 H4A 106.6 . . ?
N8 C4 H4B 106.6 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N8 C5 H5A 109.4 . . ?
N8 C5 H5B 109.5 . . ?
N8 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N8 C6 H6A 109.5 . . ?
N8 C6 H6B 109.5 . . ?
N8 C6 H6C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N8 C7 H7A 109.3 . . ?
N8 C7 H7B 109.7 . . ?
N8 C7 H7C 109.4 . . ?
C5 N8 C4 95(3) . . ?
C5 N8 C6 107(4) . . ?
C6 N8 C4 116(4) . . ?
C7 N8 C4 120(4) . . ?
C7 N8 C5 113(4) . . ?
C7 N8 C6 105(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C1 H1A 109.5 . . ?
C8 C1 H1B 109.5 . . ?
C8 C1 H1C 109.5 . . ?
C1 C8 H8A 107.2 . . ?
C1 C8 H8B 107.2 . . ?
C1 C8 C9 120(5) . . ?
H8A C8 H8B 106.9 . . ?
C9 C8 H8A 107.2 . . ?
C9 C8 H8B 107.2 . . ?
C8 C9 H9A 106.8 . . ?
C8 C9 H9B 106.8 . . ?
C8 C9 N1 122(4) . . ?
H9A C9 H9B 106.6 . . ?
N1 C9 H9A 106.8 . . ?
N1 C9 H9B 106.8 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
C10 N1 C9 94(3) . . ?
C10 N1 C11 110(4) . . ?
C10 N1 C12 110(4) . . ?
C11 N1 C9 116(4) . . ?
C12 N1 C9 115(4) . . ?
C12 N1 C11 111(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 N8 152(7) . . . . ?
C3 C4 N8 C5 86(8) . . . . ?
C3 C4 N8 C6 -162(7) . . . . ?
C3 C4 N8 C7 -34(9) . . . . ?
C1 C8 C9 N1 162(8) . . . . ?
C8 C9 N1 C10 10(8) . . . . ?
C8 C9 N1 C11 124(8) . . . . ?
C8 C9 N1 C12 -104(8) . . . . ?


# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT090_1-HTP               
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.17 Note  
RESPONSE: This is caused by the poor quality of the crystal.
;
####################################################################### 
# 
# 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_1_LTP_auto
_database_code_depnum_ccdc_archive 'CCDC 2262469'
loop_
_audit_author_name
_audit_author_address
'Tingting Ying'
;Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzho
China
;
_audit_update_record             
;
2023-05-12 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Fe, C6 H16 N'
_chemical_formula_sum            'C6 H16 Br4 Fe N'
_chemical_formula_weight         477.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Fe Br '
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'
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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.6868(4)
_cell_length_b                   12.6059(6)
_cell_length_c                   13.3890(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1466.16(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      27.4470
_cell_measurement_theta_min      2.8350
_shelx_estimated_absorpt_T_max   0.200
_shelx_estimated_absorpt_T_min   0.200
_exptl_absorpt_coefficient_mu    11.892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8141
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.848
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  69.00   0.50    1.93    --   -5.46  28.00  65.00  174
  2  ω    -26.00  33.00   0.50    1.93    --    5.00  94.00-131.00  118
  3  ω    -18.00  50.00   0.50    1.93    --   -5.46  19.00-180.00  136
  4  ω    -18.00  28.00   0.50    1.93    --   -5.46 -99.00-120.00   92
  5  ω    -18.00  39.00   0.50    1.93    --    5.00 -99.00  60.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292517000
_diffrn_orient_matrix_UB_12      0.0519869000
_diffrn_orient_matrix_UB_13      -0.0071205000
_diffrn_orient_matrix_UB_21      -0.0076872000
_diffrn_orient_matrix_UB_22      -0.0060467000
_diffrn_orient_matrix_UB_23      -0.0524296000
_diffrn_orient_matrix_UB_31      -0.0758497000
_diffrn_orient_matrix_UB_32      0.0206594000
_diffrn_orient_matrix_UB_33      0.0025668000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.722
_reflns_number_gt                1617
_reflns_number_total             1930
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         0.487
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 619 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.029
_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)+(0.0221P)²+1.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0543
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim N7 \\sim C3A \\sim C2A \\sim C6: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C8) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C1, N1, C3, C2, C006
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C5, C7B, C006, C8, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C1, C7A, C2A, C4, C3A, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3A, N7, C4, C2A, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N1(0.25) C006(0.25) H00A(0.25) H00B(0.25) H00C(0.25) C2(0.25)
 H2A(0.25) H2B(0.25) C3(0.25) H3A(0.25) H3B(0.25) N7(0.25) C2A(0.25) H2AA(0.25)
 H2AB(0.25) C3A(0.25) H3AA(0.25) H3AB(0.25) C6(0.25) H6A(0.25) H6B(0.25)
 H6C(0.25) C1(0.25) H1A(0.25) H1B(0.25) H1C(0.25) C4(0.25) H4A(0.25) H4B(0.25)
 H4C(0.25) C5(0.25) H5A(0.25) H5B(0.25) H5C(0.25) C8(0.25) H8A(0.25) H8B(0.25)
 H8C(0.25) C7B(0.25) H7BA(0.25) H7BB(0.25) H7BC(0.25) C7A(0.25) H7AA(0.25)
 H7AB(0.25) H7AC(0.25)
5.a Riding coordinates:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C7A(H7AA,H7AB,H7AC)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C2A(H2AA,H2AB), C3A(H3AA,H3AB)
5.c Idealised Me refined as rotating group:
 C006(H00A,H00B,H00C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C),
 C7B(H7BA,H7BB,H7BC)
;
_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
Br01 Br 1.000000 0.50166(11) 0.78511(6) 0.0628(3) Uani 1 2 d S T P . .
Br02 Br 1.000000 0.66125(6) 1.02671(7) 0.0624(2) Uani 1 2 d S T P . .
Br03 Br 0.78184(6) 0.39790(4) 1.01108(6) 0.06461(19) Uani 1 1 d . . . . .
Fe04 Fe 1.000000 0.49144(8) 0.95929(8) 0.0394(2) Uani 1 2 d S T P . .
N1 N 0.506(19) 0.379(4) 0.711(7) 0.050(8) Uani 0.25 1 d . . P A -1
C006 C 0.528(13) 0.658(4) 0.829(3) 0.070(19) Uani 0.25 1 d . . P A -1
H00A H 0.541085 0.699418 0.769115 0.105 Uiso 0.25 1 calc R U P A -1
H00B H 0.628202 0.646240 0.860192 0.105 Uiso 0.25 1 calc R U P A -1
H00C H 0.462045 0.695325 0.875660 0.105 Uiso 0.25 1 calc R U P A -1
C2 C 0.453(5) 0.547(3) 0.802(3) 0.087(15) Uani 0.25 1 d . . P A -1
H2A H 0.449639 0.502384 0.862267 0.104 Uiso 0.25 1 calc R U P A -1
H2B H 0.347555 0.558105 0.779372 0.104 Uiso 0.25 1 calc R U P A -1
C3 C 0.536(4) 0.494(2) 0.728(2) 0.063(10) Uani 0.25 1 d . . P A -1
H3A H 0.646094 0.501511 0.742943 0.076 Uiso 0.25 1 calc R U P A -1
H3B H 0.517702 0.530752 0.664440 0.076 Uiso 0.25 1 calc R U P A -1
N7 N 0.509(9) 0.363(4) 0.713(6) 0.045(7) Uani 0.25 1 d . U P B -2
C2A C 0.533(4) 0.566(2) 0.746(2) 0.055(9) Uani 0.25 1 d . U P B -2
H2AA H 0.623857 0.576649 0.703092 0.066 Uiso 0.25 1 calc R U P B -2
H2AB H 0.443956 0.568536 0.701037 0.066 Uiso 0.25 1 calc R U P B -2
C3A C 0.542(3) 0.464(2) 0.777(2) 0.048(6) Uani 0.25 1 d . U P B -2
H3AA H 0.473585 0.458926 0.834522 0.058 Uiso 0.25 1 calc R U P B -2
H3AB H 0.646950 0.455025 0.802489 0.058 Uiso 0.25 1 calc R U P B -2
C6 C 0.524(6) 0.653(3) 0.804(3) 0.043(12) Uani 0.25 1 d . U P B -2
H6A H 0.466642 0.707538 0.768501 0.064 Uiso 0.25 1 calc R U P B -2
H6B H 0.626210 0.678398 0.818756 0.064 Uiso 0.25 1 calc R U P B -2
H6C H 0.470661 0.635203 0.865204 0.064 Uiso 0.25 1 calc R U P B -2
C1 C 0.635(6) 0.321(4) 0.742(5) 0.056(8) Uani 0.25 1 d . U P B -2
H1A H 0.635035 0.313345 0.814273 0.084 Uiso 0.25 1 d R U P B -2
H1B H 0.720485 0.365985 0.722243 0.084 Uiso 0.25 1 d R U P B -2
H1C H 0.647175 0.251505 0.711593 0.084 Uiso 0.25 1 d R U P B -2
C4 C 0.524(7) 0.376(3) 0.5994(19) 0.059(14) Uani 0.25 1 d . U P B -2
H4A H 0.625933 0.402197 0.583284 0.088 Uiso 0.25 1 calc R U P B -2
H4B H 0.447129 0.425566 0.575914 0.088 Uiso 0.25 1 calc R U P B -2
H4C H 0.508479 0.307589 0.567312 0.088 Uiso 0.25 1 calc R U P B -2
C5 C 0.568(5) 0.313(4) 0.795(4) 0.108(14) Uani 0.25 1 d . . P A -1
H5A H 0.506559 0.324692 0.854143 0.162 Uiso 0.25 1 calc R U P A -1
H5B H 0.673905 0.334532 0.808077 0.162 Uiso 0.25 1 calc R U P A -1
H5C H 0.565803 0.239021 0.776601 0.162 Uiso 0.25 1 calc R U P A -1
C8 C 0.590(6) 0.366(4) 0.625(4) 0.107(13) Uani 0.25 1 d . U P A -1
H8A H 0.699670 0.365647 0.639812 0.161 Uiso 0.25 1 d R U P A -1
H8B H 0.565760 0.425787 0.582872 0.161 Uiso 0.25 1 d R U P A -1
H8C H 0.563600 0.300407 0.590532 0.161 Uiso 0.25 1 d R U P A -1
C7B C 0.340(4) 0.350(3) 0.701(3) 0.069(9) Uani 0.25 1 d . . P A -1
H7BA H 0.330486 0.283622 0.665737 0.103 Uiso 0.25 1 calc R U P A -1
H7BB H 0.286997 0.405643 0.664345 0.103 Uiso 0.25 1 calc R U P A -1
H7BC H 0.294931 0.343608 0.767101 0.103 Uiso 0.25 1 calc R U P A -1
C7A C 0.373(7) 0.284(4) 0.739(6) 0.085(15) Uani 0.25 1 d . . P B -2
H7AA H 0.414086 0.213867 0.723450 0.128 Uiso 0.25 1 d R U P B -2
H7AB H 0.280516 0.295577 0.699660 0.128 Uiso 0.25 1 d R U P B -2
H7AC H 0.347966 0.287357 0.809320 0.128 Uiso 0.25 1 d R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 Fe04 2.3356(12) . ?
Br02 Fe04 2.3232(13) . ?
Br03 Fe04 2.3372(8) . ?
N1 C3 1.49(6) . ?
N1 C5 1.49(11) . ?
N1 C8 1.38(12) . ?
N1 C7B 1.49(16) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C006 H00C 0.9700 . ?
C006 C2 1.59(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C3 1.40(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
N7 C3A 1.56(7) . ?
N7 C1 1.28(10) . ?
N7 C4 1.53(8) . ?
N7 C7A 1.59(8) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A C3A 1.35(4) . ?
C2A C6 1.35(4) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C1 H1A 0.9703 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9698 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9701 . ?
C8 H8C 0.9699 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B H7BC 0.9700 . ?
C7A H7AA 0.9701 . ?
C7A H7AB 0.9701 . ?
C7A H7AC 0.9703 . ?

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
Br01 Fe04 Br03 108.91(4) . 4_755 ?
Br01 Fe04 Br03 108.91(4) . . ?
Br02 Fe04 Br01 109.70(6) . . ?
Br02 Fe04 Br03 110.46(4) . 4_755 ?
Br02 Fe04 Br03 110.46(4) . . ?
Br03 Fe04 Br03 108.36(5) 4_755 . ?
C3 N1 C5 111(7) . . ?
C8 N1 C3 98(7) . . ?
C8 N1 C5 112(10) . . ?
C8 N1 C7B 115(8) . . ?
C7B N1 C3 115(8) . . ?
C7B N1 C5 107(7) . . ?
H00A C006 H00B 109.5 . . ?
H00A C006 H00C 109.5 . . ?
H00B C006 H00C 109.5 . . ?
C2 C006 H00A 109.5 . . ?
C2 C006 H00B 109.5 . . ?
C2 C006 H00C 109.5 . . ?
C006 C2 H2A 109.2 . . ?
C006 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C006 112(4) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N1 C3 H3A 107.7 . . ?
N1 C3 H3B 107.6 . . ?
C2 C3 N1 119(6) . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C3A N7 C7A 122(6) . . ?
C1 N7 C3A 91(5) . . ?
C1 N7 C4 106(6) . . ?
C1 N7 C7A 108(5) . . ?
C4 N7 C3A 116(4) . . ?
C4 N7 C7A 110(5) . . ?
H2AA C2A H2AB 106.1 . . ?
C3A C2A H2AA 105.6 . . ?
C3A C2A H2AB 105.6 . . ?
C6 C2A H2AA 105.6 . . ?
C6 C2A H2AB 105.6 . . ?
C6 C2A C3A 127(3) . . ?
N7 C3A H3AA 105.7 . . ?
N7 C3A H3AB 105.7 . . ?
C2A C3A N7 127(4) . . ?
C2A C3A H3AA 105.7 . . ?
C2A C3A H3AB 105.7 . . ?
H3AA C3A H3AB 106.1 . . ?
C2A C6 H6A 109.5 . . ?
C2A C6 H6B 109.5 . . ?
C2A C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N7 C1 H1A 110.0 . . ?
N7 C1 H1B 109.0 . . ?
N7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N7 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
N7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C8 H8A 110.7 . . ?
N1 C8 H8B 105.9 . . ?
N1 C8 H8C 111.7 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C7B H7BA 109.5 . . ?
N1 C7B H7BB 109.5 . . ?
N1 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N7 C7A H7AA 104.3 . . ?
N7 C7A H7AB 113.6 . . ?
N7 C7A H7AC 110.4 . . ?
H7AA C7A H7AB 109.4 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C006 C2 C3 N1 165(7) . . . . ?
C6 C2A C3A N7 162(5) . . . . ?
C1 N7 C3A C2A 131(5) . . . . ?
C4 N7 C3A C2A 23(8) . . . . ?
C5 N1 C3 C2 -72(11) . . . . ?
C8 N1 C3 C2 171(6) . . . . ?
C7B N1 C3 C2 49(8) . . . . ?
C7A N7 C3A C2A -117(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.791
