# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_250216lu_lgpz1151438_0m_5
_audit_block_doi                 10.5517/ccdc.csd.cc2qxz5t
_database_code_depnum_ccdc_archive 'CCDC 2530287'
loop_
_audit_author_name
_audit_author_address
'Qiang Gao'
;Technical Institute of Physics and Chemistry of the Chinese Academy of Sciences
China
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2 Cl2 Mn, 2(C9 H18 N O2)'
_chemical_formula_sum            'C18 H36 Br2 Cl2 Mn N2 O4'
_chemical_formula_weight         630.15
_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'
Br Br -0.2901 2.4595 '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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.682(2)
_cell_length_b                   14.678(2)
_cell_length_c                   14.3504(17)
_cell_angle_alpha                90
_cell_angle_beta                 119.324(4)
_cell_angle_gamma                90
_cell_volume                     2696.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.390858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0985 before and 0.0643 after correction.
 
For component 2:
 wR2(int) was 0.1516 before and 0.0702 after correction.
 The Ratio of minimum to maximum transmission is 0.51.

Final HKLF 4 output contains 11885 reflections, Rint = 0.0850
 (6561 with I > 3sig(I), Rint = 0.0673)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4600
_diffrn_reflns_point_group_measured_fraction_full 0.833
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.566
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.657
_reflns_number_gt                3459
_reflns_number_total             4600
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-0 (Bruker, 2024)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Flack x determined using 976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0830P)²+11.8566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          
;
 Refined as a 4-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.33(7)
 0.27(4) 0.33(4) 0.07(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{Br2, Cl2A}
{Br1, Cl1A}
{Br2A, Cl2}
{Br1A, Cl1}
4. Restrained distances
 C18-C16
 1.5 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(Br2) = Uanis(Cl2A)
Uanis(Br1) = Uanis(Cl1A)
Uanis(Br2A) = Uanis(Cl2)
Uanis(Br1A) = Uanis(Cl1)
6. Others
 Sof(Br1A)=Sof(Br2A)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(1)
 Sof(Br1)=Sof(Br2)=Sof(Cl1)=Sof(Cl2)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B), C14(H14A,H14B)
7.b X=CH2 refined with riding coordinates:
 C8(H8A,H8B), C17(H17A,H17B)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C)
;
_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
Br1 Br 0.2953(3) 0.4954(2) 0.3034(3) 0.0432(10) Uani 0.363(10) 1 d . . P A 1
Br1A Br 0.1943(2) 0.24188(17) 0.3141(2) 0.0478(8) Uani 0.637(10) 1 d . . P A 2
Br2A Br 0.2574(2) 0.31641(16) 0.0769(2) 0.0442(8) Uani 0.637(10) 1 d . . P A 2
Mn1 Mn 0.1898(3) 0.36801(18) 0.1965(2) 0.0351(6) Uani 1 1 d . . . . .
Cl1A Cl 0.2953(3) 0.4954(2) 0.3034(3) 0.0432(10) Uani 0.637(10) 1 d . . P A 2
Cl2A Cl 0.0102(3) 0.4199(2) 0.0916(3) 0.0476(11) Uani 0.637(10) 1 d . . P A 2
Br2 Br 0.0102(3) 0.4199(2) 0.0916(3) 0.0476(11) Uani 0.363(10) 1 d . . P A 1
Cl1 Cl 0.1943(2) 0.24188(17) 0.3141(2) 0.0478(8) Uani 0.363(10) 1 d . . P A 1
Cl2 Cl 0.2574(2) 0.31641(16) 0.0769(2) 0.0442(8) Uani 0.363(10) 1 d . . P A 1
O1 O 0.7272(12) 0.7522(8) 0.5874(12) 0.043(3) Uani 1 1 d . . . . .
O2 O 0.6838(15) 0.6066(10) 0.5730(17) 0.070(5) Uani 1 1 d . . . . .
N1 N 0.9062(16) 0.8778(12) 0.6182(12) 0.040(4) Uani 1 1 d . . . . .
C1 C 0.803(2) 0.9259(14) 0.549(2) 0.051(6) Uani 1 1 d . . . . .
H1A H 0.748924 0.880682 0.506798 0.076 Uiso 1 1 calc R U . . .
H1B H 0.810287 0.968706 0.501014 0.076 Uiso 1 1 calc R U . . .
H1C H 0.781843 0.959165 0.594916 0.076 Uiso 1 1 calc R U . . .
C2 C 0.9789(18) 0.9503(14) 0.695(2) 0.051(6) Uani 1 1 d . . . . .
H2A H 0.967750 0.954795 0.756947 0.076 Uiso 1 1 calc R U . . .
H2B H 0.963966 1.009210 0.658473 0.076 Uiso 1 1 calc R U . . .
H2C H 1.051668 0.933283 0.719312 0.076 Uiso 1 1 calc R U . . .
C3 C 0.9470(19) 0.8421(16) 0.5520(19) 0.051(6) Uani 1 1 d . . . . .
H3A H 1.020937 0.826511 0.596955 0.076 Uiso 1 1 calc R U . . .
H3B H 0.939978 0.888217 0.499488 0.076 Uiso 1 1 calc R U . . .
H3C H 0.907802 0.787414 0.514705 0.076 Uiso 1 1 calc R U . . .
C4 C 0.899(2) 0.8055(14) 0.689(2) 0.058(7) Uani 1 1 d . . . . .
H4A H 0.971050 0.784610 0.738788 0.070 Uiso 1 1 calc R U . . .
H4B H 0.871021 0.833865 0.731686 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8353(18) 0.7249(13) 0.635(2) 0.052(6) Uani 1 1 d . . . . .
H5A H 0.850823 0.702942 0.578654 0.062 Uiso 1 1 calc R U . . .
H5B H 0.850303 0.675165 0.686734 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6578(17) 0.6838(12) 0.5566(18) 0.042(4) Uani 1 1 d . . . . .
C7 C 0.5466(18) 0.7187(14) 0.5005(17) 0.046(5) Uani 1 1 d . . . . .
C8 C 0.473(2) 0.6623(17) 0.488(2) 0.062(7) Uani 1 1 d . . . . .
H8A H 0.401846 0.681692 0.451970 0.075 Uiso 1 1 calc R U . . .
H8B H 0.489680 0.601964 0.514926 0.075 Uiso 1 1 calc R U . . .
C9 C 0.531(2) 0.8146(14) 0.463(2) 0.062(7) Uani 1 1 d . . . . .
H9A H 0.584091 0.853436 0.518328 0.094 Uiso 1 1 calc R U . . .
H9B H 0.461372 0.835187 0.446557 0.094 Uiso 1 1 calc R U . . .
H9C H 0.537465 0.818493 0.397862 0.094 Uiso 1 1 calc R U . . .
O3 O 0.6072(10) 0.7272(8) 0.8028(12) 0.042(3) Uani 1 1 d . . . . .
O4 O 0.7655(13) 0.6925(10) 0.8239(15) 0.056(4) Uani 1 1 d . . . . .
N2 N 0.4627(13) 0.8913(10) 0.7692(14) 0.038(4) Uani 1 1 d . . . . .
C10 C 0.5301(19) 0.9696(12) 0.841(2) 0.049(6) Uani 1 1 d . . . . .
H10A H 0.505971 0.986497 0.890973 0.074 Uiso 1 1 calc R U . . .
H10B H 0.524161 1.022325 0.796019 0.074 Uiso 1 1 calc R U . . .
H10C H 0.603223 0.950062 0.880353 0.074 Uiso 1 1 calc R U . . .
C11 C 0.3569(18) 0.9288(16) 0.695(2) 0.053(6) Uani 1 1 d . . . . .
H11A H 0.310450 0.879099 0.652476 0.079 Uiso 1 1 calc R U . . .
H11B H 0.362375 0.973407 0.647086 0.079 Uiso 1 1 calc R U . . .
H11C H 0.328462 0.958401 0.736328 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4532(16) 0.8179(13) 0.8389(18) 0.040(4) Uani 1 1 d . . . . .
H12A H 0.419418 0.763931 0.795394 0.060 Uiso 1 1 calc R U . . .
H12B H 0.411117 0.840976 0.869793 0.060 Uiso 1 1 calc R U . . .
H12C H 0.522956 0.801560 0.896522 0.060 Uiso 1 1 calc R U . . .
C13 C 0.508(2) 0.8543(14) 0.703(2) 0.051(6) Uani 1 1 d . . . . .
H13A H 0.459749 0.806680 0.654941 0.061 Uiso 1 1 calc R U . . .
H13B H 0.508569 0.904140 0.656682 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6150(18) 0.8145(13) 0.7618(19) 0.046(5) Uani 1 1 d . . . . .
H14A H 0.644434 0.807435 0.713100 0.055 Uiso 1 1 calc R U . . .
H14B H 0.661556 0.855214 0.821226 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6924(17) 0.6720(13) 0.8349(18) 0.041(5) Uani 1 1 d . . . . .
C16 C 0.6843(13) 0.5884(12) 0.8889(16) 0.038(4) Uani 1 1 d D . . . .
C17 C 0.753(2) 0.5183(15) 0.904(2) 0.065(7) Uani 1 1 d . . . . .
H17A H 0.751052 0.464365 0.940099 0.078 Uiso 1 1 calc R U . . .
H17B H 0.801545 0.523875 0.879295 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6055(15) 0.5856(14) 0.9252(17) 0.043(5) Uani 1 1 d D . . . .
H18A H 0.617353 0.636658 0.973938 0.065 Uiso 1 1 calc R U . . .
H18B H 0.611833 0.528066 0.962497 0.065 Uiso 1 1 calc R U . . .
H18C H 0.535295 0.590409 0.863244 0.065 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
Br1 Mn1 2.434(4) . ?
Br1A Mn1 2.485(4) . ?
Br2A Mn1 2.484(4) . ?
Mn1 Cl1A 2.434(4) . ?
Mn1 Cl2A 2.432(5) . ?
Mn1 Br2 2.432(5) . ?
Mn1 Cl1 2.485(4) . ?
Mn1 Cl2 2.484(4) . ?
O1 C5 1.44(3) . ?
O1 C6 1.34(2) . ?
O2 C6 1.18(2) . ?
N1 C1 1.52(3) . ?
N1 C2 1.53(3) . ?
N1 C3 1.45(3) . ?
N1 C4 1.50(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.47(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.51(3) . ?
C7 C8 1.31(3) . ?
C7 C9 1.49(3) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O3 C14 1.44(2) . ?
O3 C15 1.37(2) . ?
O4 C15 1.20(3) . ?
N2 C10 1.54(3) . ?
N2 C11 1.49(3) . ?
N2 C12 1.52(2) . ?
N2 C13 1.50(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.50(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.49(3) . ?
C16 C17 1.38(3) . ?
C16 C18 1.485(13) . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Cl1 110.32(14) . . ?
Br1 Mn1 Cl2 108.91(18) . . ?
Br2A Mn1 Br1A 110.84(14) . . ?
Cl1A Mn1 Br1A 110.32(14) . . ?
Cl1A Mn1 Br2A 108.91(18) . . ?
Cl2A Mn1 Br1A 108.25(17) . . ?
Cl2A Mn1 Br2A 110.30(14) . . ?
Cl2A Mn1 Cl1A 108.18(16) . . ?
Br2 Mn1 Br1 108.18(16) . . ?
Br2 Mn1 Cl1 108.25(17) . . ?
Br2 Mn1 Cl2 110.30(14) . . ?
Cl2 Mn1 Cl1 110.84(14) . . ?
C6 O1 C5 115.4(15) . . ?
C1 N1 C2 105.6(15) . . ?
C3 N1 C1 110.0(16) . . ?
C3 N1 C2 111.0(19) . . ?
C3 N1 C4 111.8(18) . . ?
C4 N1 C1 113(2) . . ?
C4 N1 C2 105.0(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.1 . . ?
N1 C4 H4B 108.1 . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 N1 117(2) . . ?
C5 C4 H4A 108.1 . . ?
C5 C4 H4B 108.1 . . ?
O1 C5 C4 107.2(18) . . ?
O1 C5 H5A 110.3 . . ?
O1 C5 H5B 110.3 . . ?
C4 C5 H5A 110.3 . . ?
C4 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
O1 C6 C7 111.6(16) . . ?
O2 C6 O1 122(2) . . ?
O2 C6 C7 126(2) . . ?
C8 C7 C6 118(2) . . ?
C8 C7 C9 126(2) . . ?
C9 C7 C6 116.7(19) . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 O3 C14 115.0(15) . . ?
C11 N2 C10 107.8(16) . . ?
C11 N2 C12 109.4(16) . . ?
C11 N2 C13 107.8(17) . . ?
C12 N2 C10 109.1(16) . . ?
C13 N2 C10 110.7(18) . . ?
C13 N2 C12 111.8(14) . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 N2 117(2) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
O3 C14 C13 107.8(17) . . ?
O3 C14 H14A 110.1 . . ?
O3 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
O3 C15 C16 111.8(15) . . ?
O4 C15 O3 122.6(18) . . ?
O4 C15 C16 125.6(19) . . ?
C17 C16 C15 117.5(17) . . ?
C17 C16 C18 124(2) . . ?
C18 C16 C15 118.7(16) . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O1 C6 C7 C8 -165(2) . . . . ?
O1 C6 C7 C9 16(3) . . . . ?
O2 C6 C7 C8 15(4) . . . . ?
O2 C6 C7 C9 -164(2) . . . . ?
N1 C4 C5 O1 -75(3) . . . . ?
C1 N1 C4 C5 67(3) . . . . ?
C2 N1 C4 C5 -178.4(19) . . . . ?
C3 N1 C4 C5 -58(3) . . . . ?
C5 O1 C6 O2 4(3) . . . . ?
C5 O1 C6 C7 -175.6(18) . . . . ?
C6 O1 C5 C4 -165.0(18) . . . . ?
O3 C15 C16 C17 166(2) . . . . ?
O3 C15 C16 C18 -15(3) . . . . ?
O4 C15 C16 C17 -17(3) . . . . ?
O4 C15 C16 C18 162(2) . . . . ?
N2 C13 C14 O3 75(2) . . . . ?
C10 N2 C13 C14 61(2) . . . . ?
C11 N2 C13 C14 179.0(18) . . . . ?
C12 N2 C13 C14 -61(3) . . . . ?
C14 O3 C15 O4 -4(3) . . . . ?
C14 O3 C15 C16 172.7(17) . . . . ?
C15 O3 C14 C13 164.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.33(7)
2 0.27(4)
3 0.33(4)
4 0.07(4)

_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Luminescent
