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

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

data_Compound_1b
_database_code_depnum_ccdc_archive 'CCDC 2395038'
loop_
_audit_author_name
_audit_author_address
'Yoann Rousselin'
;Universite de Bourgogne
France
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-06-11
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source_power             0.05
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Everything fixed:
 H1, H2, H3
2.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C26(H26A,H26B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C8(H8), C9(H9), C12(H12), C13(H13), C17(H17), C18(H18),
 C21(H21), C22(H22), C24(H24), C25(H25), C33(H33), C39(H39)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
'5,15-(2,3,5,6-tetrafluorophenyl)-10-diethylphenylphosphonate corrole '
_chemical_name_common            ?
_chemical_formula_sum            'C42 H29 Cl2 F8 N4 O3 P'
_chemical_formula_moiety         'C41 H27 F8 N4 O3 P, C H2 Cl2'
_chemical_formula_weight         891.56
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9650(4)
_cell_length_b                   13.7874(5)
_cell_length_c                   15.5996(5)
_cell_angle_alpha                64.2197(15)
_cell_angle_beta                 73.4957(16)
_cell_angle_gamma                67.1373(16)
_cell_volume                     1937.85(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      3.741
_cell_measurement_theta_max      66.509
_exptl_crystal_description       prism
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_recrystallization_method 
'The material was recrystallized from DCM by slow diffusion of cyclohexane.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.8143.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.727
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(1)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_target            Cu
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Ag/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            105851
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_theta_min         3.177
_diffrn_reflns_theta_max         66.620
_diffrn_reflns_theta_full        66.620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6852
_reflns_number_gt                6516
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+1.8850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6852
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl1 Cl 0.72871(9) 0.24913(8) 0.66231(7) 0.0736(3) Uani 1 1 d . . . . .
Cl2 Cl 0.81915(9) 0.44505(9) 0.54183(5) 0.0720(3) Uani 1 1 d . . . . .
C42 C 0.7117(3) 0.3887(3) 0.6432(2) 0.0646(9) Uani 1 1 d . . . . .
H42A H 0.731694 0.390151 0.700537 0.077 Uiso 1 1 calc R U . . .
H42B H 0.618101 0.436214 0.634401 0.077 Uiso 1 1 calc R U . . .
P1 P 0.86952(5) 1.01279(4) 0.23136(3) 0.02101(13) Uani 1 1 d . . . . .
F1 F 0.85315(11) 0.72975(10) 0.90861(8) 0.0270(3) Uani 1 1 d . . . . .
F2 F 0.97203(13) 0.77575(13) 1.00419(11) 0.0425(3) Uani 1 1 d . . . . .
F3 F 0.55439(15) 0.93143(12) 1.16290(10) 0.0413(3) Uani 1 1 d . . . . .
F4 F 0.43214(12) 0.88212(11) 1.06976(9) 0.0307(3) Uani 1 1 d . . . . .
F5 F 0.40508(12) 0.37206(11) 0.71045(10) 0.0341(3) Uani 1 1 d . . . . .
F6 F 0.29252(14) 0.25903(12) 0.67194(11) 0.0417(3) Uani 1 1 d . . . . .
F7 F -0.13260(13) 0.51496(13) 0.71895(12) 0.0457(4) Uani 1 1 d . . . . .
F8 F -0.02002(12) 0.63226(11) 0.75307(10) 0.0332(3) Uani 1 1 d . . . . .
O1 O 0.96873(14) 1.05096(12) 0.25687(10) 0.0274(3) Uani 1 1 d . . . . .
O2 O 0.77435(15) 1.10478(12) 0.16708(10) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.97079(14) 0.91870(12) 0.19199(10) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.56423(16) 0.75506(13) 0.78507(11) 0.0200(3) Uani 1 1 d . . . . .
H1 H 0.518500 0.699200 0.812000 0.024 Uiso 1 1 d . U . . .
N2 N 0.39160(15) 0.69747(13) 0.95346(11) 0.0187(3) Uani 1 1 d . . . . .
H2 H 0.350900 0.756100 0.901700 0.022 Uiso 1 1 d . U . . .
N3 N 0.28216(16) 0.61400(13) 0.88283(11) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.347300 0.648200 0.843700 0.024 Uiso 1 1 d . U . . .
N4 N 0.42593(16) 0.66822(13) 0.71201(11) 0.0201(3) Uani 1 1 d . . . . .
C1 C 0.59052(19) 0.77116(16) 0.61706(13) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.61348(18) 0.79432(16) 0.68932(13) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.68374(19) 0.86807(16) 0.67966(14) 0.0221(4) Uani 1 1 d . . . . .
H3A H 0.729790 0.908076 0.621544 0.026 Uiso 1 1 calc R U . . .
C4 C 0.67351(19) 0.87127(16) 0.76759(14) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.710055 0.914795 0.780695 0.027 Uiso 1 1 calc R U . . .
C5 C 0.59884(18) 0.79845(16) 0.83674(14) 0.0206(4) Uani 1 1 d . . . . .
C6 C 0.56828(19) 0.77123(16) 0.93656(14) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.48065(18) 0.70627(16) 0.99456(13) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.47423(19) 0.63071(16) 1.09089(14) 0.0214(4) Uani 1 1 d . . . . .
H8 H 0.522671 0.620115 1.137640 0.026 Uiso 1 1 calc R U . . .
C9 C 0.38444(19) 0.57424(16) 1.10563(13) 0.0210(4) Uani 1 1 d . . . . .
H9 H 0.361854 0.517564 1.163879 0.025 Uiso 1 1 calc R U . . .
C10 C 0.33318(18) 0.61596(15) 1.01904(13) 0.0195(4) Uani 1 1 d . . . . .
C11 C 0.26395(18) 0.57998(16) 0.98046(13) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.18439(19) 0.50688(16) 1.01652(14) 0.0217(4) Uani 1 1 d . . . . .
H12 H 0.153468 0.470907 1.082225 0.026 Uiso 1 1 calc R U . . .
C13 C 0.15986(19) 0.49734(16) 0.93878(14) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.107348 0.454825 0.941603 0.026 Uiso 1 1 calc R U . . .
C14 C 0.22668(18) 0.56201(16) 0.85417(14) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.26011(19) 0.56722(16) 0.75836(14) 0.0207(4) Uani 1 1 d . . . . .
C16 C 0.35549(19) 0.61843(16) 0.69145(14) 0.0211(4) Uani 1 1 d . . . . .
C17 C 0.3914(2) 0.63053(17) 0.59147(14) 0.0255(4) Uani 1 1 d . . . . .
H17 H 0.357448 0.603713 0.559243 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4824(2) 0.68727(17) 0.55267(14) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.524755 0.707674 0.487951 0.030 Uiso 1 1 calc R U . . .
C19 C 0.50328(19) 0.71127(16) 0.62845(14) 0.0209(4) Uani 1 1 d . . . . .
C20 C 0.66038(19) 0.82159(16) 0.51911(13) 0.0205(4) Uani 1 1 d . . . . .
C21 C 0.7999(2) 0.79230(17) 0.50174(14) 0.0246(4) Uani 1 1 d . . . . .
H21 H 0.850980 0.733677 0.550597 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8644(2) 0.84784(17) 0.41411(14) 0.0244(4) Uani 1 1 d . . . . .
H22 H 0.959130 0.827851 0.403232 0.029 Uiso 1 1 calc R U . . .
C23 C 0.78975(19) 0.93347(16) 0.34157(13) 0.0208(4) Uani 1 1 d . . . . .
C24 C 0.65142(19) 0.95999(16) 0.35686(14) 0.0213(4) Uani 1 1 d . . . . .
H24 H 0.600676 1.016255 0.306972 0.026 Uiso 1 1 calc R U . . .
C25 C 0.58730(19) 0.90422(16) 0.44514(14) 0.0212(4) Uani 1 1 d . . . . .
H25 H 0.492711 0.922569 0.455188 0.025 Uiso 1 1 calc R U . . .
C26 C 0.9176(3) 1.14840(19) 0.28620(17) 0.0375(5) Uani 1 1 d . . . . .
H26A H 0.821253 1.184666 0.280162 0.045 Uiso 1 1 calc R U . . .
H26B H 0.964806 1.204600 0.243272 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9367(4) 1.1137(3) 0.3858(2) 0.0605(8) Uani 1 1 d . . . . .
H27A H 1.031893 1.076443 0.392015 0.091 Uiso 1 1 calc R U . . .
H27B H 0.886288 1.060983 0.428597 0.091 Uiso 1 1 calc R U . . .
H27C H 0.904700 1.180525 0.403349 0.091 Uiso 1 1 calc R U . . .
C28 C 1.0789(2) 0.9453(2) 0.11555(17) 0.0371(5) Uani 1 1 d . . . . .
H28A H 1.137286 0.967496 0.137098 0.044 Uiso 1 1 calc R U . . .
H28B H 1.042095 1.009138 0.058315 0.044 Uiso 1 1 calc R U . . .
C29 C 1.1568(2) 0.8433(2) 0.0912(2) 0.0433(6) Uani 1 1 d . . . . .
H29A H 1.222191 0.862482 0.033897 0.065 Uiso 1 1 calc R U . . .
H29B H 1.096171 0.815880 0.078447 0.065 Uiso 1 1 calc R U . . .
H29C H 1.203606 0.784056 0.145161 0.065 Uiso 1 1 calc R U . . .
C30 C 0.6366(2) 0.80272(16) 0.98531(13) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.7751(2) 0.77989(16) 0.97062(14) 0.0239(4) Uani 1 1 d . . . . .
C32 C 0.8374(2) 0.80434(18) 1.02096(16) 0.0297(5) Uani 1 1 d . . . . .
C33 C 0.7662(2) 0.85514(19) 1.08659(16) 0.0326(5) Uani 1 1 d . . . . .
H33 H 0.809546 0.872603 1.120361 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6300(2) 0.87945(18) 1.10111(15) 0.0302(5) Uani 1 1 d . . . . .
C35 C 0.5662(2) 0.85374(17) 1.05270(14) 0.0242(4) Uani 1 1 d . . . . .
C36 C 0.1974(2) 0.50717(16) 0.73198(13) 0.0217(4) Uani 1 1 d . . . . .
C37 C 0.2720(2) 0.41107(17) 0.71067(14) 0.0250(4) Uani 1 1 d . . . . .
C38 C 0.2134(2) 0.35127(18) 0.69172(15) 0.0296(5) Uani 1 1 d . . . . .
C39 C 0.0768(2) 0.3837(2) 0.69448(16) 0.0338(5) Uani 1 1 d . . . . .
H39 H 0.036483 0.341945 0.682348 0.041 Uiso 1 1 calc R U . . .
C40 C 0.0015(2) 0.4790(2) 0.71556(16) 0.0314(5) Uani 1 1 d . . . . .
C41 C 0.0597(2) 0.53961(17) 0.73350(15) 0.0257(4) Uani 1 1 d . . . . .


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
Cl1 C42 1.754(4) . ?
Cl2 C42 1.754(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
P1 O1 1.5783(15) . ?
P1 O2 1.4707(16) . ?
P1 O3 1.5746(14) . ?
P1 C23 1.7805(19) . ?
F1 C31 1.341(2) . ?
F2 C32 1.349(3) . ?
F3 C34 1.347(3) . ?
F4 C35 1.344(2) . ?
F5 C37 1.345(2) . ?
F6 C38 1.341(3) . ?
F7 C40 1.350(3) . ?
F8 C41 1.345(2) . ?
O1 C26 1.460(3) . ?
O3 C28 1.455(3) . ?
N1 H1 0.9592 . ?
N1 C2 1.372(2) . ?
N1 C5 1.386(2) . ?
N2 H2 0.9280 . ?
N2 C7 1.377(2) . ?
N2 C10 1.381(2) . ?
N3 H3 0.9320 . ?
N3 C11 1.363(2) . ?
N3 C14 1.362(2) . ?
N4 C16 1.384(2) . ?
N4 C19 1.364(2) . ?
C1 C2 1.405(3) . ?
C1 C19 1.421(3) . ?
C1 C20 1.493(3) . ?
C2 C3 1.435(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.363(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.427(3) . ?
C5 C6 1.404(3) . ?
C6 C7 1.419(3) . ?
C6 C30 1.481(3) . ?
C7 C8 1.408(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(3) . ?
C10 C11 1.413(3) . ?
C11 C12 1.416(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.417(3) . ?
C14 C15 1.410(3) . ?
C15 C16 1.412(3) . ?
C15 C36 1.493(3) . ?
C16 C17 1.446(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.453(3) . ?
C20 C21 1.399(3) . ?
C20 C25 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(3) . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.465(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.483(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.397(3) . ?
C30 C35 1.399(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(3) . ?
C34 C35 1.382(3) . ?
C36 C37 1.386(3) . ?
C36 C41 1.394(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(3) . ?
C40 C41 1.380(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
Cl1 C42 Cl2 111.6(2) . . ?
Cl1 C42 H42A 109.3 . . ?
Cl1 C42 H42B 109.3 . . ?
Cl2 C42 H42A 109.3 . . ?
Cl2 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
O1 P1 C23 107.55(9) . . ?
O2 P1 O1 115.03(8) . . ?
O2 P1 O3 116.19(9) . . ?
O2 P1 C23 112.95(9) . . ?
O3 P1 O1 100.89(8) . . ?
O3 P1 C23 102.82(8) . . ?
C26 O1 P1 119.86(14) . . ?
C28 O3 P1 119.43(14) . . ?
C2 N1 H1 122.4 . . ?
C2 N1 C5 111.80(15) . . ?
C5 N1 H1 125.5 . . ?
C7 N2 H2 122.8 . . ?
C7 N2 C10 110.14(15) . . ?
C10 N2 H2 122.2 . . ?
C11 N3 H3 122.3 . . ?
C14 N3 H3 123.3 . . ?
C14 N3 C11 111.42(16) . . ?
C19 N4 C16 106.41(15) . . ?
C2 C1 C19 126.16(17) . . ?
C2 C1 C20 114.80(16) . . ?
C19 C1 C20 118.94(17) . . ?
N1 C2 C1 125.95(17) . . ?
N1 C2 C3 105.34(16) . . ?
C1 C2 C3 128.59(17) . . ?
C2 C3 H3A 125.6 . . ?
C4 C3 C2 108.78(17) . . ?
C4 C3 H3A 125.6 . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.74(17) . . ?
C5 C4 H4 125.6 . . ?
N1 C5 C4 105.33(16) . . ?
N1 C5 C6 125.68(17) . . ?
C6 C5 C4 128.96(18) . . ?
C5 C6 C7 122.09(17) . . ?
C5 C6 C30 119.81(17) . . ?
C7 C6 C30 117.92(17) . . ?
N2 C7 C6 120.04(17) . . ?
N2 C7 C8 106.87(16) . . ?
C8 C7 C6 132.50(18) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 C7 108.05(17) . . ?
C9 C8 H8 126.0 . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.88(16) . . ?
C10 C9 H9 126.1 . . ?
N2 C10 C9 107.00(16) . . ?
N2 C10 C11 115.67(16) . . ?
C9 C10 C11 135.69(17) . . ?
N3 C11 C10 116.37(16) . . ?
N3 C11 C12 106.54(16) . . ?
C10 C11 C12 136.84(18) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.60(17) . . ?
C13 C12 H12 126.2 . . ?
C12 C13 H13 125.9 . . ?
C12 C13 C14 108.12(16) . . ?
C14 C13 H13 125.9 . . ?
N3 C14 C13 106.13(16) . . ?
N3 C14 C15 119.23(17) . . ?
C15 C14 C13 133.80(17) . . ?
C14 C15 C16 122.82(17) . . ?
C14 C15 C36 116.55(16) . . ?
C16 C15 C36 120.46(17) . . ?
N4 C16 C15 124.31(17) . . ?
N4 C16 C17 109.74(16) . . ?
C15 C16 C17 125.92(18) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.87(17) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 H18 126.4 . . ?
C17 C18 C19 107.21(17) . . ?
C19 C18 H18 126.4 . . ?
N4 C19 C1 125.11(17) . . ?
N4 C19 C18 109.77(16) . . ?
C1 C19 C18 125.11(17) . . ?
C21 C20 C1 120.55(17) . . ?
C25 C20 C1 120.44(17) . . ?
C25 C20 C21 118.88(17) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.68(18) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.91(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 P1 120.71(15) . . ?
C24 C23 P1 119.47(15) . . ?
C24 C23 C22 119.78(17) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.99(18) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.67(18) . . ?
C24 C25 H25 119.7 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
O1 C26 C27 110.7(2) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 110.0 . . ?
O3 C28 H28B 110.0 . . ?
O3 C28 C29 108.2(2) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C6 122.89(18) . . ?
C31 C30 C35 115.31(18) . . ?
C35 C30 C6 121.75(18) . . ?
F1 C31 C30 120.66(17) . . ?
F1 C31 C32 117.42(18) . . ?
C32 C31 C30 121.89(19) . . ?
F2 C32 C31 117.6(2) . . ?
F2 C32 C33 120.53(19) . . ?
C33 C32 C31 121.9(2) . . ?
C32 C33 H33 121.5 . . ?
C34 C33 C32 117.06(19) . . ?
C34 C33 H33 121.5 . . ?
F3 C34 C33 119.91(19) . . ?
F3 C34 C35 118.2(2) . . ?
C33 C34 C35 121.8(2) . . ?
F4 C35 C30 119.77(18) . . ?
F4 C35 C34 118.18(18) . . ?
C34 C35 C30 122.03(19) . . ?
C37 C36 C15 121.74(18) . . ?
C37 C36 C41 115.97(17) . . ?
C41 C36 C15 122.16(17) . . ?
F5 C37 C36 119.80(17) . . ?
F5 C37 C38 118.18(18) . . ?
C38 C37 C36 122.00(19) . . ?
F6 C38 C37 118.3(2) . . ?
F6 C38 C39 120.26(19) . . ?
C39 C38 C37 121.4(2) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 C38 117.22(19) . . ?
C40 C39 H39 121.4 . . ?
F7 C40 C39 119.87(19) . . ?
F7 C40 C41 118.6(2) . . ?
C39 C40 C41 121.6(2) . . ?
F8 C41 C36 119.84(17) . . ?
F8 C41 C40 118.32(19) . . ?
C40 C41 C36 121.84(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N4 0.96 2.34 2.935(2) 119.8 . yes
N2 H2 O2 0.93 1.93 2.812(2) 158.6 2_676 yes
N3 H3 N4 0.93 1.93 2.634(2) 130.7 . yes

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 O1 C26 C27 115.4(2) . . . . ?
P1 O3 C28 C29 -178.94(16) . . . . ?
P1 C23 C24 C25 -175.37(14) . . . . ?
F1 C31 C32 F2 -0.2(3) . . . . ?
F1 C31 C32 C33 -179.65(19) . . . . ?
F2 C32 C33 C34 -178.66(19) . . . . ?
F3 C34 C35 F4 0.1(3) . . . . ?
F3 C34 C35 C30 178.18(18) . . . . ?
F5 C37 C38 F6 -1.5(3) . . . . ?
F5 C37 C38 C39 177.39(19) . . . . ?
F6 C38 C39 C40 179.8(2) . . . . ?
F7 C40 C41 F8 -0.3(3) . . . . ?
F7 C40 C41 C36 179.52(19) . . . . ?
O1 P1 O3 C28 -53.25(17) . . . . ?
O1 P1 C23 C22 -47.44(17) . . . . ?
O1 P1 C23 C24 130.10(15) . . . . ?
O2 P1 O1 C26 46.96(17) . . . . ?
O2 P1 O3 C28 71.84(18) . . . . ?
O2 P1 C23 C22 -175.45(15) . . . . ?
O2 P1 C23 C24 2.09(18) . . . . ?
O3 P1 O1 C26 172.82(15) . . . . ?
O3 P1 C23 C22 58.54(17) . . . . ?
O3 P1 C23 C24 -123.92(15) . . . . ?
N1 C2 C3 C4 -0.5(2) . . . . ?
N1 C5 C6 C7 -9.0(3) . . . . ?
N1 C5 C6 C30 166.07(18) . . . . ?
N2 C7 C8 C9 2.1(2) . . . . ?
N2 C10 C11 N3 11.2(2) . . . . ?
N2 C10 C11 C12 -175.5(2) . . . . ?
N3 C11 C12 C13 1.4(2) . . . . ?
N3 C14 C15 C16 4.0(3) . . . . ?
N3 C14 C15 C36 179.18(16) . . . . ?
N4 C16 C17 C18 -0.1(2) . . . . ?
C1 C2 C3 C4 175.65(19) . . . . ?
C1 C20 C21 C22 -172.88(18) . . . . ?
C1 C20 C25 C24 173.14(17) . . . . ?
C2 N1 C5 C4 0.9(2) . . . . ?
C2 N1 C5 C6 -177.34(18) . . . . ?
C2 C1 C19 N4 1.2(3) . . . . ?
C2 C1 C19 C18 -179.27(19) . . . . ?
C2 C1 C20 C21 60.6(2) . . . . ?
C2 C1 C20 C25 -115.2(2) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C3 C4 C5 N1 -1.2(2) . . . . ?
C3 C4 C5 C6 176.95(19) . . . . ?
C4 C5 C6 C7 173.23(19) . . . . ?
C4 C5 C6 C30 -11.7(3) . . . . ?
C5 N1 C2 C1 -176.54(18) . . . . ?
C5 N1 C2 C3 -0.2(2) . . . . ?
C5 C6 C7 N2 -20.2(3) . . . . ?
C5 C6 C7 C8 149.7(2) . . . . ?
C5 C6 C30 C31 -48.9(3) . . . . ?
C5 C6 C30 C35 133.8(2) . . . . ?
C6 C7 C8 C9 -168.78(19) . . . . ?
C6 C30 C31 F1 1.6(3) . . . . ?
C6 C30 C31 C32 -176.30(19) . . . . ?
C6 C30 C35 F4 -4.4(3) . . . . ?
C6 C30 C35 C34 177.51(19) . . . . ?
C7 N2 C10 C9 1.8(2) . . . . ?
C7 N2 C10 C11 -165.94(16) . . . . ?
C7 C6 C30 C31 126.4(2) . . . . ?
C7 C6 C30 C35 -50.9(3) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C9 C10 N2 -0.4(2) . . . . ?
C8 C9 C10 C11 163.6(2) . . . . ?
C9 C10 C11 N3 -151.9(2) . . . . ?
C9 C10 C11 C12 21.4(4) . . . . ?
C10 N2 C7 C6 169.82(16) . . . . ?
C10 N2 C7 C8 -2.4(2) . . . . ?
C10 C11 C12 C13 -172.4(2) . . . . ?
C11 N3 C14 C13 4.7(2) . . . . ?
C11 N3 C14 C15 -166.22(17) . . . . ?
C11 C12 C13 C14 1.5(2) . . . . ?
C12 C13 C14 N3 -3.7(2) . . . . ?
C12 C13 C14 C15 165.3(2) . . . . ?
C13 C14 C15 C16 -163.9(2) . . . . ?
C13 C14 C15 C36 11.3(3) . . . . ?
C14 N3 C11 C10 171.40(16) . . . . ?
C14 N3 C11 C12 -3.8(2) . . . . ?
C14 C15 C16 N4 0.1(3) . . . . ?
C14 C15 C16 C17 -177.65(19) . . . . ?
C14 C15 C36 C37 -111.5(2) . . . . ?
C14 C15 C36 C41 64.1(3) . . . . ?
C15 C16 C17 C18 177.97(19) . . . . ?
C15 C36 C37 F5 -2.2(3) . . . . ?
C15 C36 C37 C38 176.12(19) . . . . ?
C15 C36 C41 F8 4.5(3) . . . . ?
C15 C36 C41 C40 -175.38(19) . . . . ?
C16 N4 C19 C1 179.10(18) . . . . ?
C16 N4 C19 C18 -0.5(2) . . . . ?
C16 C15 C36 C37 63.8(3) . . . . ?
C16 C15 C36 C41 -120.5(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C18 C19 N4 0.5(2) . . . . ?
C17 C18 C19 C1 -179.15(19) . . . . ?
C19 N4 C16 C15 -177.71(18) . . . . ?
C19 N4 C16 C17 0.4(2) . . . . ?
C19 C1 C2 N1 5.8(3) . . . . ?
C19 C1 C2 C3 -169.63(19) . . . . ?
C19 C1 C20 C21 -122.9(2) . . . . ?
C19 C1 C20 C25 61.4(2) . . . . ?
C20 C1 C2 N1 -177.94(17) . . . . ?
C20 C1 C2 C3 6.6(3) . . . . ?
C20 C1 C19 N4 -174.97(17) . . . . ?
C20 C1 C19 C18 4.6(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C20 C25 C24 -2.7(3) . . . . ?
C21 C22 C23 P1 175.59(15) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C25 2.2(3) . . . . ?
C23 P1 O1 C26 -79.84(16) . . . . ?
C23 P1 O3 C28 -164.27(16) . . . . ?
C23 C24 C25 C20 0.1(3) . . . . ?
C25 C20 C21 C22 2.9(3) . . . . ?
C30 C6 C7 N2 164.60(17) . . . . ?
C30 C6 C7 C8 -25.5(3) . . . . ?
C30 C31 C32 F2 177.82(18) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C31 C30 C35 F4 178.04(17) . . . . ?
C31 C30 C35 C34 0.0(3) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 F3 -178.56(19) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 F4 -178.87(19) . . . . ?
C33 C34 C35 C30 -0.8(3) . . . . ?
C35 C30 C31 F1 179.13(17) . . . . ?
C35 C30 C31 C32 1.2(3) . . . . ?
C36 C15 C16 N4 -174.88(17) . . . . ?
C36 C15 C16 C17 7.3(3) . . . . ?
C36 C37 C38 F6 -179.85(18) . . . . ?
C36 C37 C38 C39 -0.9(3) . . . . ?
C37 C36 C41 F8 -179.66(17) . . . . ?
C37 C36 C41 C40 0.5(3) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C38 C39 C40 F7 179.8(2) . . . . ?
C38 C39 C40 C41 -0.2(3) . . . . ?
C39 C40 C41 F8 179.6(2) . . . . ?
C39 C40 C41 C36 -0.5(3) . . . . ?
C41 C36 C37 F5 -178.08(17) . . . . ?
C41 C36 C37 C38 0.2(3) . . . . ?

