# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_1111
_database_code_depnum_ccdc_archive 'CCDC 2336965'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Zheng'
;The Hong Kong Polytechnic University Taiyuan University of Technology
China
;
_audit_update_record             
;
2024-03-02 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-09-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H48 Br2 Mn N6 O2 P2'
_chemical_formula_sum            'C24 H48 Br2 Mn N6 O2 P2'
_chemical_formula_weight         729.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   13.9678(7)
_cell_length_b                   13.3894(8)
_cell_length_c                   17.9627(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.391(2)
_cell_angle_gamma                90
_cell_volume                     3281.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    284.00
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4083
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1216 before and 0.0930 after correction.
The Ratio of minimum to maximum transmission is 0.5476.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.913
_diffrn_ambient_temperature      284.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           1.0
_diffrn_source_power             0.05
_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                3589
_reflns_number_total             5788
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.021
_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)+(0.0504P)²+4.0435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1419
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C9(H9A,H9B), C8(H8A,H8B), C4(H4A,H4B), C16(H16A,H16B),
 C18(H18A,H18B), C1(H1A,H1B), C12(H12A,H12B), C5(H5A,H5B), C24(H24A,H24B),
 C13(H13A,H13B), C6(H6A,H6B), C2(H2A,H2B), C21(H21A,H21B), C14(H14A,H14B),
 C10(H10A,H10B), C11(H11A,H11B), C7(H7A,H7B), C20(H20A,H20B), C15(H15A,H15B),
 C19(H19A,H19B), C3(H3A,H3B), C23(H23A,H23B), C22(H22A,H22B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.15797(5) 0.90105(5) 0.63370(4) 0.0703(2) Uani 1 1 d . . . . .
Br1 Br 0.32663(5) 0.93327(5) 0.85641(4) 0.0747(2) Uani 1 1 d . . . . .
Mn1 Mn 0.25963(5) 0.81965(6) 0.74888(4) 0.0439(2) Uani 1 1 d . . . . .
P1 P 0.41862(10) 0.66962(10) 0.67575(8) 0.0494(4) Uani 1 1 d . . . . .
P2 P 0.11093(10) 0.64510(11) 0.81229(8) 0.0535(4) Uani 1 1 d . . . . .
O1 O 0.3674(3) 0.7455(3) 0.7132(2) 0.0667(11) Uani 1 1 d . . . . .
O2 O 0.1845(3) 0.7127(3) 0.7901(2) 0.0672(11) Uani 1 1 d . . . . .
N1 N 0.5212(3) 0.6279(3) 0.7251(3) 0.0558(11) Uani 1 1 d . . . . .
N5 N 0.0583(3) 0.6982(3) 0.8736(3) 0.0571(12) Uani 1 1 d . . . . .
N3 N 0.3510(3) 0.5708(3) 0.6567(3) 0.0589(12) Uani 1 1 d . . . . .
N2 N 0.4451(3) 0.7205(3) 0.6011(3) 0.0623(13) Uani 1 1 d . . . . .
N6 N 0.1653(3) 0.5438(3) 0.8481(3) 0.0658(13) Uani 1 1 d . . . . .
N4 N 0.0250(4) 0.6152(4) 0.7406(3) 0.0730(14) Uani 1 1 d . . . . .
C17 C 0.1129(4) 0.7562(5) 0.9385(3) 0.0662(16) Uani 1 1 d . . . . .
H17A H 0.148714 0.810544 0.921357 0.079 Uiso 1 1 calc R U . . .
H17B H 0.158695 0.714077 0.973079 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2462(4) 0.5844(5) 0.6180(4) 0.0738(18) Uani 1 1 d . . . . .
H9A H 0.239223 0.636909 0.580021 0.089 Uiso 1 1 calc R U . . .
H9B H 0.206753 0.601001 0.654605 0.089 Uiso 1 1 calc R U . . .
C8 C 0.4200(5) 0.8217(5) 0.5740(4) 0.092(2) Uani 1 1 d . . . . .
H8A H 0.462509 0.870294 0.604847 0.110 Uiso 1 1 calc R U . . .
H8B H 0.352408 0.837251 0.574950 0.110 Uiso 1 1 calc R U . . .
C4 C 0.6117(4) 0.6872(5) 0.7350(4) 0.0802(19) Uani 1 1 d . . . . .
H4A H 0.597350 0.757747 0.738245 0.096 Uiso 1 1 calc R U . . .
H4B H 0.643032 0.676870 0.692380 0.096 Uiso 1 1 calc R U . . .
C16 C -0.0078(5) 0.5157(5) 0.7132(4) 0.089(2) Uani 1 1 d . . . . .
H16A H -0.046020 0.484612 0.746028 0.106 Uiso 1 1 calc R U . . .
H16B H 0.047347 0.472976 0.710245 0.106 Uiso 1 1 calc R U . . .
C18 C 0.0339(5) 0.7953(5) 0.9763(4) 0.087(2) Uani 1 1 d . . . . .
H18A H 0.057164 0.798796 1.031136 0.104 Uiso 1 1 calc R U . . .
H18B H 0.012637 0.861194 0.957266 0.104 Uiso 1 1 calc R U . . .
C1 C 0.5282(5) 0.5623(6) 0.7919(4) 0.092(2) Uani 1 1 d . . . . .
H1A H 0.469465 0.567438 0.812232 0.110 Uiso 1 1 calc R U . . .
H1B H 0.536429 0.493291 0.778038 0.110 Uiso 1 1 calc R U . . .
C12 C 0.3840(4) 0.4716(4) 0.6377(4) 0.0785(19) Uani 1 1 d . . . . .
H12A H 0.391887 0.427205 0.681278 0.094 Uiso 1 1 calc R U . . .
H12B H 0.446025 0.476238 0.621856 0.094 Uiso 1 1 calc R U . . .
C5 C 0.4860(5) 0.6641(5) 0.5448(4) 0.085(2) Uani 1 1 d . . . . .
H5A H 0.438233 0.617327 0.517242 0.101 Uiso 1 1 calc R U . . .
H5B H 0.544104 0.627431 0.569485 0.101 Uiso 1 1 calc R U . . .
C24 C 0.2516(5) 0.5034(6) 0.8272(5) 0.105(3) Uani 1 1 d . . . . .
H24A H 0.301800 0.554277 0.830715 0.126 Uiso 1 1 calc R U . . .
H24B H 0.236024 0.477694 0.775545 0.126 Uiso 1 1 calc R U . . .
C13 C -0.0311(6) 0.6938(6) 0.6910(4) 0.107(3) Uani 1 1 d . . . . .
H13A H 0.009880 0.727697 0.661695 0.129 Uiso 1 1 calc R U . . .
H13B H -0.057489 0.742712 0.721080 0.129 Uiso 1 1 calc R U . . .
C6 C 0.5107(6) 0.7409(6) 0.4928(4) 0.101(2) Uani 1 1 d . . . . .
H6A H 0.505323 0.714439 0.441804 0.122 Uiso 1 1 calc R U . . .
H6B H 0.576569 0.766358 0.511278 0.122 Uiso 1 1 calc R U . . .
C2 C 0.6138(6) 0.5964(8) 0.8481(4) 0.116(3) Uani 1 1 d . . . . .
H2A H 0.649482 0.539711 0.874096 0.139 Uiso 1 1 calc R U . . .
H2B H 0.593682 0.638776 0.885776 0.139 Uiso 1 1 calc R U . . .
C21 C 0.1370(6) 0.4823(5) 0.9064(4) 0.097(2) Uani 1 1 d . . . . .
H21A H 0.077665 0.445126 0.885707 0.117 Uiso 1 1 calc R U . . .
H21B H 0.126209 0.522973 0.948525 0.117 Uiso 1 1 calc R U . . .
C14 C -0.1124(6) 0.6365(7) 0.6395(5) 0.110(3) Uani 1 1 d . . . . .
H14A H -0.170286 0.633249 0.661123 0.132 Uiso 1 1 calc R U . . .
H14B H -0.129758 0.667043 0.589457 0.132 Uiso 1 1 calc R U . . .
C10 C 0.2170(6) 0.4858(7) 0.5817(5) 0.118(3) Uani 1 1 d . . . . .
H10A H 0.182227 0.446888 0.613041 0.141 Uiso 1 1 calc R U . . .
H10B H 0.174136 0.495126 0.531990 0.141 Uiso 1 1 calc R U . . .
C11 C 0.3055(6) 0.4347(6) 0.5741(5) 0.104(3) Uani 1 1 d . . . . .
H11A H 0.321262 0.449977 0.525327 0.125 Uiso 1 1 calc R U . . .
H11B H 0.297675 0.363046 0.577798 0.125 Uiso 1 1 calc R U . . .
C7 C 0.4353(6) 0.8205(6) 0.4942(4) 0.104(3) Uani 1 1 d . . . . .
H7A H 0.458658 0.884923 0.480840 0.125 Uiso 1 1 calc R U . . .
H7B H 0.374584 0.804873 0.458459 0.125 Uiso 1 1 calc R U . . .
C20 C -0.0412(5) 0.6802(6) 0.8829(4) 0.103(3) Uani 1 1 d . . . . .
H20A H -0.088197 0.712390 0.842374 0.124 Uiso 1 1 calc R U . . .
H20B H -0.055000 0.609187 0.881743 0.124 Uiso 1 1 calc R U . . .
C15 C -0.0698(6) 0.5361(7) 0.6353(5) 0.108(3) Uani 1 1 d . . . . .
H15A H -0.030011 0.534793 0.597184 0.129 Uiso 1 1 calc R U . . .
H15B H -0.121175 0.486456 0.622097 0.129 Uiso 1 1 calc R U . . .
C19 C -0.0469(5) 0.7219(7) 0.9558(5) 0.105(3) Uani 1 1 d . . . . .
H19A H -0.039996 0.669628 0.993957 0.126 Uiso 1 1 calc R U . . .
H19B H -0.109700 0.754493 0.952611 0.126 Uiso 1 1 calc R U . . .
C3 C 0.6757(6) 0.6524(7) 0.8065(5) 0.131(4) Uani 1 1 d . . . . .
H3A H 0.727247 0.609831 0.795598 0.157 Uiso 1 1 calc R U . . .
H3B H 0.705787 0.708786 0.836543 0.157 Uiso 1 1 calc R U . . .
C23 C 0.2849(8) 0.4234(8) 0.8812(7) 0.174(5) Uani 1 1 d . . . . .
H23A H 0.286848 0.361048 0.854134 0.208 Uiso 1 1 calc R U . . .
H23B H 0.350465 0.437844 0.909992 0.208 Uiso 1 1 calc R U . . .
C22 C 0.2201(8) 0.4145(8) 0.9313(6) 0.149(4) Uani 1 1 d . . . . .
H22A H 0.254027 0.431287 0.982777 0.178 Uiso 1 1 calc R U . . .
H22B H 0.196886 0.346235 0.931297 0.178 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
Br2 Mn1 2.4947(9) . ?
Br1 Mn1 2.4789(10) . ?
Mn1 O1 2.019(3) . ?
Mn1 O2 2.008(3) . ?
P1 O1 1.485(4) . ?
P1 N1 1.614(4) . ?
P1 N3 1.618(5) . ?
P1 N2 1.616(5) . ?
P2 O2 1.487(4) . ?
P2 N5 1.615(4) . ?
P2 N6 1.619(5) . ?
P2 N4 1.611(5) . ?
N1 C4 1.471(7) . ?
N1 C1 1.472(8) . ?
N5 C17 1.470(7) . ?
N5 C20 1.455(7) . ?
N3 C9 1.491(7) . ?
N3 C12 1.470(7) . ?
N2 C8 1.458(7) . ?
N2 C5 1.473(7) . ?
N6 C24 1.443(7) . ?
N6 C21 1.453(8) . ?
N4 C16 1.459(8) . ?
N4 C13 1.489(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.508(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.491(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.495(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.475(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.504(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.483(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.463(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.488(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.479(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.452(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.511(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.503(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.465(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.466(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.478(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.444(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.440(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.410(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Mn1 Br2 115.50(4) . . ?
O1 Mn1 Br2 106.39(12) . . ?
O1 Mn1 Br1 111.49(12) . . ?
O2 Mn1 Br2 111.60(12) . . ?
O2 Mn1 Br1 106.84(12) . . ?
O2 Mn1 O1 104.52(16) . . ?
O1 P1 N1 116.4(2) . . ?
O1 P1 N3 109.9(2) . . ?
O1 P1 N2 107.8(2) . . ?
N1 P1 N3 104.0(2) . . ?
N1 P1 N2 105.5(2) . . ?
N2 P1 N3 113.3(3) . . ?
O2 P2 N5 110.9(2) . . ?
O2 P2 N6 108.9(2) . . ?
O2 P2 N4 112.1(3) . . ?
N5 P2 N6 110.0(3) . . ?
N4 P2 N5 106.6(3) . . ?
N4 P2 N6 108.3(3) . . ?
P1 O1 Mn1 160.9(3) . . ?
P2 O2 Mn1 168.2(3) . . ?
C4 N1 P1 121.2(4) . . ?
C4 N1 C1 108.6(5) . . ?
C1 N1 P1 123.4(4) . . ?
C17 N5 P2 122.6(4) . . ?
C20 N5 P2 126.2(4) . . ?
C20 N5 C17 110.0(4) . . ?
C9 N3 P1 118.0(4) . . ?
C12 N3 P1 126.2(4) . . ?
C12 N3 C9 109.1(4) . . ?
C8 N2 P1 126.0(4) . . ?
C8 N2 C5 110.4(5) . . ?
C5 N2 P1 123.1(4) . . ?
C24 N6 P2 123.9(4) . . ?
C24 N6 C21 110.2(5) . . ?
C21 N6 P2 125.8(4) . . ?
C16 N4 P2 128.5(5) . . ?
C16 N4 C13 110.9(5) . . ?
C13 N4 P2 120.6(4) . . ?
N5 C17 H17A 111.1 . . ?
N5 C17 H17B 111.1 . . ?
N5 C17 C18 103.6(5) . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
N3 C9 H9A 110.9 . . ?
N3 C9 H9B 110.9 . . ?
N3 C9 C10 104.2(5) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
N2 C8 H8A 111.0 . . ?
N2 C8 H8B 111.0 . . ?
N2 C8 C7 103.7(5) . . ?
H8A C8 H8B 109.0 . . ?
C7 C8 H8A 111.0 . . ?
C7 C8 H8B 111.0 . . ?
N1 C4 H4A 110.5 . . ?
N1 C4 H4B 110.5 . . ?
N1 C4 C3 106.2(6) . . ?
H4A C4 H4B 108.7 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
N4 C16 H16A 111.2 . . ?
N4 C16 H16B 111.2 . . ?
N4 C16 C15 102.9(6) . . ?
H16A C16 H16B 109.1 . . ?
C15 C16 H16A 111.2 . . ?
C15 C16 H16B 111.2 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 C17 104.5(5) . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
N1 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 N1 106.2(6) . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
N3 C12 H12A 110.7 . . ?
N3 C12 H12B 110.7 . . ?
N3 C12 C11 105.2(5) . . ?
H12A C12 H12B 108.8 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
N2 C5 H5A 110.8 . . ?
N2 C5 H5B 110.8 . . ?
N2 C5 C6 104.8(5) . . ?
H5A C5 H5B 108.9 . . ?
C6 C5 H5A 110.8 . . ?
C6 C5 H5B 110.8 . . ?
N6 C24 H24A 110.6 . . ?
N6 C24 H24B 110.6 . . ?
N6 C24 C23 105.6(6) . . ?
H24A C24 H24B 108.8 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
N4 C13 H13A 111.0 . . ?
N4 C13 H13B 111.0 . . ?
N4 C13 C14 103.7(6) . . ?
H13A C13 H13B 109.0 . . ?
C14 C13 H13A 111.0 . . ?
C14 C13 H13B 111.0 . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
C5 C6 C7 102.9(6) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 H6A 111.2 . . ?
C7 C6 H6B 111.2 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
C1 C2 C3 107.0(7) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
N6 C21 H21A 110.8 . . ?
N6 C21 H21B 110.8 . . ?
N6 C21 C22 104.6(6) . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 H21A 110.8 . . ?
C22 C21 H21B 110.8 . . ?
C13 C14 H14A 111.0 . . ?
C13 C14 H14B 111.0 . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 C13 103.6(7) . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 C9 107.5(6) . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C12 C11 H11A 110.5 . . ?
C12 C11 H11B 110.5 . . ?
C10 C11 C12 106.0(6) . . ?
C10 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C8 C7 C6 105.6(6) . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
N5 C20 H20A 110.5 . . ?
N5 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
C19 C20 N5 106.3(5) . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
C14 C15 C16 106.0(6) . . ?
C14 C15 H15A 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C18 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
C20 C19 C18 107.1(6) . . ?
C20 C19 H19A 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 C4 107.0(7) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C22 C23 C24 109.4(7) . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C21 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 C21 109.1(7) . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?

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
P1 N1 C4 C3 155.0(6) . . . . ?
P1 N1 C1 C2 -140.2(5) . . . . ?
P1 N3 C9 C10 158.1(5) . . . . ?
P1 N3 C12 C11 -138.1(5) . . . . ?
P1 N2 C8 C7 -164.6(5) . . . . ?
P1 N2 C5 C6 -172.8(5) . . . . ?
P2 N5 C17 C18 176.9(4) . . . . ?
P2 N5 C20 C19 164.7(5) . . . . ?
P2 N6 C24 C23 170.6(7) . . . . ?
P2 N6 C21 C22 -167.4(6) . . . . ?
P2 N4 C16 C15 -166.1(5) . . . . ?
P2 N4 C13 C14 -171.8(5) . . . . ?
O1 P1 N1 C4 -77.2(5) . . . . ?
O1 P1 N1 C1 70.4(6) . . . . ?
O1 P1 N3 C9 48.3(5) . . . . ?
O1 P1 N3 C12 -163.7(5) . . . . ?
O1 P1 N2 C8 -2.0(6) . . . . ?
O1 P1 N2 C5 -172.7(5) . . . . ?
O2 P2 N5 C17 -43.3(5) . . . . ?
O2 P2 N5 C20 150.1(6) . . . . ?
O2 P2 N6 C24 -29.0(7) . . . . ?
O2 P2 N6 C21 149.2(5) . . . . ?
O2 P2 N4 C16 125.1(6) . . . . ?
O2 P2 N4 C13 -53.3(6) . . . . ?
N1 P1 O1 Mn1 -135.7(8) . . . . ?
N1 P1 N3 C9 173.6(4) . . . . ?
N1 P1 N3 C12 -38.4(6) . . . . ?
N1 P1 N2 C8 -127.1(6) . . . . ?
N1 P1 N2 C5 62.3(6) . . . . ?
N1 C4 C3 C2 -16.1(9) . . . . ?
N1 C1 C2 C3 -20.9(9) . . . . ?
N5 P2 O2 Mn1 -71.5(13) . . . . ?
N5 P2 N6 C24 -150.7(6) . . . . ?
N5 P2 N6 C21 27.5(6) . . . . ?
N5 P2 N4 C16 -113.4(6) . . . . ?
N5 P2 N4 C13 68.2(6) . . . . ?
N5 C17 C18 C19 26.3(7) . . . . ?
N5 C20 C19 C18 20.5(9) . . . . ?
N3 P1 O1 Mn1 -17.9(9) . . . . ?
N3 P1 N1 C4 161.8(5) . . . . ?
N3 P1 N1 C1 -50.6(6) . . . . ?
N3 P1 N2 C8 119.8(6) . . . . ?
N3 P1 N2 C5 -50.9(6) . . . . ?
N3 C9 C10 C11 -21.1(9) . . . . ?
N3 C12 C11 C10 -25.3(9) . . . . ?
N2 P1 O1 Mn1 106.0(8) . . . . ?
N2 P1 N1 C4 42.3(5) . . . . ?
N2 P1 N1 C1 -170.1(5) . . . . ?
N2 P1 N3 C9 -72.3(5) . . . . ?
N2 P1 N3 C12 75.7(6) . . . . ?
N2 C8 C7 C6 -26.6(8) . . . . ?
N2 C5 C6 C7 -30.9(8) . . . . ?
N6 P2 O2 Mn1 167.4(12) . . . . ?
N6 P2 N5 C17 77.2(5) . . . . ?
N6 P2 N5 C20 -89.4(6) . . . . ?
N6 P2 N4 C16 4.8(6) . . . . ?
N6 P2 N4 C13 -173.6(5) . . . . ?
N6 C24 C23 C22 1.3(13) . . . . ?
N6 C21 C22 C23 -10.0(13) . . . . ?
N4 P2 O2 Mn1 47.5(13) . . . . ?
N4 P2 N5 C17 -165.6(4) . . . . ?
N4 P2 N5 C20 27.8(6) . . . . ?
N4 P2 N6 C24 93.3(6) . . . . ?
N4 P2 N6 C21 -88.6(6) . . . . ?
N4 C16 C15 C14 -30.4(8) . . . . ?
N4 C13 C14 C15 -27.9(9) . . . . ?
C17 N5 C20 C19 -3.3(8) . . . . ?
C17 C18 C19 C20 -29.5(9) . . . . ?
C9 N3 C12 C11 12.2(7) . . . . ?
C9 C10 C11 C12 29.2(10) . . . . ?
C8 N2 C5 C6 15.2(8) . . . . ?
C4 N1 C1 C2 10.9(8) . . . . ?
C16 N4 C13 C14 9.5(8) . . . . ?
C1 N1 C4 C3 3.1(8) . . . . ?
C1 C2 C3 C4 23.1(10) . . . . ?
C12 N3 C9 C10 5.0(7) . . . . ?
C5 N2 C8 C7 7.1(8) . . . . ?
C5 C6 C7 C8 36.1(8) . . . . ?
C24 N6 C21 C22 10.9(9) . . . . ?
C24 C23 C22 C21 5.6(15) . . . . ?
C13 N4 C16 C15 12.5(8) . . . . ?
C13 C14 C15 C16 36.7(9) . . . . ?
C21 N6 C24 C23 -7.8(10) . . . . ?
C20 N5 C17 C18 -14.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
