# Supplementary Information (SI) for Chemical Science.
# 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. 
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data_xms
_database_code_depnum_ccdc_archive 'CCDC 2366427'
loop_
_audit_author_name
_audit_author_address
'Andrey Belyaev'
;University of Eastern Finland
Finland
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-11-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C42 H51 N P, C H4 O'
_chemical_formula_sum            'C43 H55 Br N O P'
_chemical_formula_weight         712.76
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   43.754(11)
_cell_length_b                   9.850(3)
_cell_length_c                   17.372(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.708(16)
_cell_angle_gamma                90
_cell_volume                     7450(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    112
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.72
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0730 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.9321.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25695
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         0.935
_diffrn_ambient_temperature      150
_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_detector                 HPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'CMOS Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4752
_reflns_number_total             7149
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      0.983
_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)+(0.0386P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C31(H31), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
  C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
2.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Br1 Br 0.42447(2) 0.72221(3) 0.49543(2) 0.02505(10) Uani 1 1 d . . . . .
C1 C 0.38492(6) 0.2644(3) 0.45767(15) 0.0129(6) Uani 1 1 d . . . . .
C2 C 0.37155(6) 0.1560(3) 0.41538(16) 0.0161(7) Uani 1 1 d . . . . .
H2 H 0.378702 0.066412 0.426563 0.019 Uiso 1 1 calc R U . . .
C3 C 0.34798(7) 0.1766(3) 0.35725(16) 0.0161(7) Uani 1 1 d . . . . .
H3 H 0.339288 0.101059 0.328983 0.019 Uiso 1 1 calc R U . . .
C4 C 0.33677(6) 0.3072(3) 0.33953(15) 0.0137(6) Uani 1 1 d . . . . .
C5 C 0.35074(7) 0.4150(3) 0.38171(16) 0.0190(7) Uani 1 1 d . . . . .
H5 H 0.343711 0.504770 0.370375 0.023 Uiso 1 1 calc R U . . .
C6 C 0.37421(7) 0.3957(3) 0.43882(16) 0.0178(7) Uani 1 1 d . . . . .
H6 H 0.383305 0.471722 0.465893 0.021 Uiso 1 1 calc R U . . .
C7 C 0.31096(7) 0.3292(3) 0.27963(15) 0.0151(6) Uani 1 1 d . . . . .
C8 C 0.28990(7) 0.2266(3) 0.25701(16) 0.0188(7) Uani 1 1 d . . . . .
H8 H 0.292695 0.139370 0.279926 0.023 Uiso 1 1 calc R U . . .
C9 C 0.26525(7) 0.2476(3) 0.20272(17) 0.0202(7) Uani 1 1 d . . . . .
H9 H 0.251582 0.175007 0.188114 0.024 Uiso 1 1 calc R U . . .
C10 C 0.26036(7) 0.3748(3) 0.16926(16) 0.0189(7) Uani 1 1 d . . . . .
C11 C 0.28103(7) 0.4788(3) 0.19021(17) 0.0213(7) Uani 1 1 d . . . . .
H11 H 0.278141 0.565969 0.167190 0.026 Uiso 1 1 calc R U . . .
C12 C 0.30571(7) 0.4556(3) 0.24436(16) 0.0203(7) Uani 1 1 d . . . . .
H12 H 0.319584 0.527787 0.258103 0.024 Uiso 1 1 calc R U . . .
C13 C 0.20488(7) 0.3591(3) 0.13232(17) 0.0174(7) Uani 1 1 d . . . . .
C14 C 0.19802(7) 0.3532(3) 0.20885(17) 0.0206(7) Uani 1 1 d . . . . .
H14 H 0.213263 0.375049 0.249802 0.025 Uiso 1 1 calc R U . . .
C15 C 0.16893(8) 0.3155(3) 0.2247(2) 0.0278(8) Uani 1 1 d . . . . .
H15 H 0.164490 0.309986 0.277083 0.033 Uiso 1 1 calc R U . . .
C16 C 0.14622(8) 0.2857(3) 0.1668(2) 0.0307(8) Uani 1 1 d . . . . .
H16 H 0.126195 0.261737 0.178708 0.037 Uiso 1 1 calc R U . . .
C17 C 0.15296(7) 0.2912(3) 0.0915(2) 0.0290(8) Uani 1 1 d . . . . .
H17 H 0.137465 0.270722 0.050867 0.035 Uiso 1 1 calc R U . . .
C18 C 0.18199(7) 0.3260(3) 0.07402(18) 0.0235(7) Uani 1 1 d . . . . .
H18 H 0.186402 0.327513 0.021583 0.028 Uiso 1 1 calc R U . . .
C19 C 0.23869(7) 0.4701(3) 0.04538(16) 0.0202(7) Uani 1 1 d . . . . .
C20 C 0.21854(8) 0.5708(3) 0.01725(18) 0.0300(8) Uani 1 1 d . . . . .
H20 H 0.201469 0.593888 0.044405 0.036 Uiso 1 1 calc R U . . .
C21 C 0.22331(9) 0.6377(4) -0.0504(2) 0.0417(10) Uani 1 1 d . . . . .
H21 H 0.209151 0.705190 -0.070251 0.050 Uiso 1 1 calc R U . . .
C22 C 0.24835(9) 0.6075(4) -0.0892(2) 0.0449(11) Uani 1 1 d . . . . .
H22 H 0.251607 0.654504 -0.135401 0.054 Uiso 1 1 calc R U . . .
C23 C 0.26852(8) 0.5095(4) -0.06074(19) 0.0391(9) Uani 1 1 d . . . . .
H23 H 0.286015 0.489446 -0.086976 0.047 Uiso 1 1 calc R U . . .
C24 C 0.26370(8) 0.4400(3) 0.00530(18) 0.0292(8) Uani 1 1 d . . . . .
H24 H 0.277619 0.370630 0.023777 0.035 Uiso 1 1 calc R U . . .
C25 C 0.40762(7) 0.0742(3) 0.58040(16) 0.0156(7) Uani 1 1 d . . . . .
H25 H 0.410851 0.000732 0.542335 0.019 Uiso 1 1 calc R U . . .
C26 C 0.43088(7) 0.0500(3) 0.65107(16) 0.0208(7) Uani 1 1 d . . . . .
H26A H 0.451935 0.050876 0.634833 0.025 Uiso 1 1 calc R U . . .
H26B H 0.429336 0.124231 0.688910 0.025 Uiso 1 1 calc R U . . .
C27 C 0.42502(8) -0.0860(3) 0.68935(17) 0.0257(8) Uani 1 1 d . . . . .
H27A H 0.428763 -0.160891 0.653491 0.031 Uiso 1 1 calc R U . . .
H27B H 0.439430 -0.096719 0.736617 0.031 Uiso 1 1 calc R U . . .
C28 C 0.39216(8) -0.0936(3) 0.71045(18) 0.0309(9) Uani 1 1 d . . . . .
H28A H 0.388710 -0.182934 0.734269 0.037 Uiso 1 1 calc R U . . .
H28B H 0.388867 -0.022358 0.748944 0.037 Uiso 1 1 calc R U . . .
C29 C 0.36950(8) -0.0749(3) 0.64018(18) 0.0282(8) Uani 1 1 d . . . . .
H29A H 0.348353 -0.078981 0.655713 0.034 Uiso 1 1 calc R U . . .
H29B H 0.371894 -0.149617 0.603143 0.034 Uiso 1 1 calc R U . . .
C30 C 0.37431(7) 0.0610(3) 0.60075(18) 0.0223(7) Uani 1 1 d . . . . .
H30A H 0.369677 0.136098 0.635668 0.027 Uiso 1 1 calc R U . . .
H30B H 0.360043 0.068134 0.552986 0.027 Uiso 1 1 calc R U . . .
C31 C 0.41723(6) 0.3821(3) 0.59750(15) 0.0141(6) Uani 1 1 d . . . . .
H31 H 0.416831 0.463460 0.562968 0.017 Uiso 1 1 calc R U . . .
C32 C 0.38952(7) 0.3971(3) 0.64410(17) 0.0205(7) Uani 1 1 d . . . . .
H32A H 0.389359 0.321827 0.681849 0.025 Uiso 1 1 calc R U . . .
H32B H 0.370318 0.392191 0.608878 0.025 Uiso 1 1 calc R U . . .
C33 C 0.39107(7) 0.5334(3) 0.68700(17) 0.0250(8) Uani 1 1 d . . . . .
H33A H 0.390071 0.608694 0.649065 0.030 Uiso 1 1 calc R U . . .
H33B H 0.373276 0.541808 0.717702 0.030 Uiso 1 1 calc R U . . .
C34 C 0.42068(7) 0.5434(3) 0.74026(16) 0.0240(8) Uani 1 1 d . . . . .
H34A H 0.420984 0.472009 0.780412 0.029 Uiso 1 1 calc R U . . .
H34B H 0.421667 0.632771 0.766515 0.029 Uiso 1 1 calc R U . . .
C35 C 0.44845(7) 0.5269(3) 0.69485(16) 0.0200(7) Uani 1 1 d . . . . .
H35A H 0.467445 0.530874 0.730860 0.024 Uiso 1 1 calc R U . . .
H35B H 0.449026 0.602697 0.657603 0.024 Uiso 1 1 calc R U . . .
C36 C 0.44737(7) 0.3924(3) 0.65117(16) 0.0179(7) Uani 1 1 d . . . . .
H36A H 0.448688 0.316152 0.688465 0.022 Uiso 1 1 calc R U . . .
H36B H 0.465109 0.386284 0.620149 0.022 Uiso 1 1 calc R U . . .
C37 C 0.45145(6) 0.2245(3) 0.49087(16) 0.0149(6) Uani 1 1 d . . . . .
H37 H 0.468052 0.210008 0.533948 0.018 Uiso 1 1 calc R U . . .
C38 C 0.45258(7) 0.1048(3) 0.43446(17) 0.0206(7) Uani 1 1 d . . . . .
H38A H 0.449259 0.018744 0.461820 0.025 Uiso 1 1 calc R U . . .
H38B H 0.435965 0.114621 0.391785 0.025 Uiso 1 1 calc R U . . .
C39 C 0.48364(7) 0.1004(3) 0.40133(18) 0.0254(8) Uani 1 1 d . . . . .
H39A H 0.499961 0.081152 0.443556 0.031 Uiso 1 1 calc R U . . .
H39B H 0.483564 0.025786 0.363164 0.031 Uiso 1 1 calc R U . . .
C40 C 0.49077(7) 0.2331(3) 0.36255(17) 0.0227(7) Uani 1 1 d . . . . .
H40A H 0.475791 0.247591 0.316709 0.027 Uiso 1 1 calc R U . . .
H40B H 0.511532 0.228153 0.344685 0.027 Uiso 1 1 calc R U . . .
C41 C 0.48935(7) 0.3518(3) 0.41797(17) 0.0208(7) Uani 1 1 d . . . . .
H41A H 0.492943 0.437401 0.390415 0.025 Uiso 1 1 calc R U . . .
H41B H 0.505830 0.342038 0.460959 0.025 Uiso 1 1 calc R U . . .
C42 C 0.45827(7) 0.3591(3) 0.45090(17) 0.0171(7) Uani 1 1 d . . . . .
H42A H 0.441919 0.377715 0.408630 0.020 Uiso 1 1 calc R U . . .
H42B H 0.458449 0.434431 0.488701 0.020 Uiso 1 1 calc R U . . .
C43 C 0.47317(8) 0.7450(3) 0.3412(2) 0.0375(9) Uani 1 1 d . . . . .
H43A H 0.486521 0.788431 0.306339 0.056 Uiso 1 1 calc R U . . .
H43B H 0.472811 0.646785 0.332145 0.056 Uiso 1 1 calc R U . . .
H43C H 0.481032 0.763411 0.394940 0.056 Uiso 1 1 calc R U . . .
N1 N 0.23438(6) 0.3999(2) 0.11483(13) 0.0226(6) Uani 1 1 d . . . . .
O1 O 0.44320(6) 0.7973(3) 0.32684(13) 0.0439(7) Uani 1 1 d . . . . .
H1 H 0.432989 0.776653 0.363604 0.066 Uiso 1 1 calc R U . . .
P1 P 0.41523(2) 0.23555(7) 0.53357(4) 0.01180(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(4) . ?
C1 C6 1.404(4) . ?
C1 P1 1.797(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 C5 1.397(4) . ?
C4 C7 1.474(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C12 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 C11 1.391(4) . ?
C10 N1 1.426(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 C18 1.390(4) . ?
C13 N1 1.414(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 C24 1.386(4) . ?
C19 N1 1.419(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(4) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.534(4) . ?
C25 C30 1.539(4) . ?
C25 P1 1.831(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.528(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.520(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.506(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.528(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.531(4) . ?
C31 C36 1.541(4) . ?
C31 P1 1.818(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.534(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.522(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.525(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C37 C38 1.537(4) . ?
C37 C42 1.540(4) . ?
C37 P1 1.819(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.528(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.517(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.520(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.528(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 O1 1.408(4) . ?
O1 H1 0.8400 . ?

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
C2 C1 C6 118.1(3) . . ?
C2 C1 P1 120.5(2) . . ?
C6 C1 P1 121.4(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 121.2(2) . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 121.5(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C4 122.0(2) . . ?
C12 C7 C4 121.5(2) . . ?
C12 C7 C8 116.5(3) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 N1 120.9(3) . . ?
C11 C10 N1 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 H12 119.0 . . ?
C14 C13 N1 120.3(3) . . ?
C18 C13 C14 118.5(3) . . ?
C18 C13 N1 121.1(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C24 118.9(3) . . ?
C20 C19 N1 121.0(3) . . ?
C24 C19 N1 120.1(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 H25 106.9 . . ?
C26 C25 C30 111.8(2) . . ?
C26 C25 P1 110.81(19) . . ?
C30 C25 H25 106.9 . . ?
C30 C25 P1 113.18(19) . . ?
P1 C25 H25 106.9 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.0(2) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.6(2) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 C27 111.1(3) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28 C29 C30 111.2(3) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 C25 110.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 H31 105.8 . . ?
C32 C31 C36 110.4(2) . . ?
C32 C31 P1 114.01(19) . . ?
C36 C31 H31 105.8 . . ?
C36 C31 P1 114.10(19) . . ?
P1 C31 H31 105.8 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C31 C32 C33 110.0(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 C32 110.3(2) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.7(2) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.4(2) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C31 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C35 C36 C31 109.9(2) . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 H37 107.5 . . ?
C38 C37 C42 110.7(2) . . ?
C38 C37 P1 113.01(19) . . ?
C42 C37 H37 107.5 . . ?
C42 C37 P1 110.36(19) . . ?
P1 C37 H37 107.5 . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.4(2) . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 111.9(2) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 C41 111.0(2) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C40 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C40 C41 C42 111.6(2) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C37 C42 H42A 109.6 . . ?
C37 C42 H42B 109.6 . . ?
C41 C42 C37 110.3(2) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
C13 N1 C10 119.5(2) . . ?
C13 N1 C19 121.5(2) . . ?
C19 N1 C10 118.9(2) . . ?
C43 O1 H1 109.5 . . ?
C1 P1 C25 108.04(13) . . ?
C1 P1 C31 108.05(12) . . ?
C1 P1 C37 108.64(13) . . ?
C31 P1 C25 114.68(13) . . ?
C31 P1 C37 107.81(13) . . ?
C37 P1 C25 109.48(13) . . ?

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
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 1.6(4) . . . . ?
C2 C1 P1 C25 -34.7(3) . . . . ?
C2 C1 P1 C31 -159.3(2) . . . . ?
C2 C1 P1 C37 84.0(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C7 -177.8(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C3 C4 C7 C8 22.6(4) . . . . ?
C3 C4 C7 C12 -159.6(3) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C7 C8 C9 178.1(3) . . . . ?
C4 C7 C12 C11 -177.7(3) . . . . ?
C5 C4 C7 C8 -156.4(3) . . . . ?
C5 C4 C7 C12 21.4(4) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 P1 C25 145.8(2) . . . . ?
C6 C1 P1 C31 21.2(3) . . . . ?
C6 C1 P1 C37 -95.5(2) . . . . ?
C7 C4 C5 C6 178.3(3) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C8 C9 C10 N1 -177.8(3) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C9 C10 N1 C13 48.6(4) . . . . ?
C9 C10 N1 C19 -133.7(3) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C11 C10 N1 C13 -130.6(3) . . . . ?
C11 C10 N1 C19 47.1(4) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C13 C18 C17 1.4(4) . . . . ?
C14 C13 N1 C10 29.2(4) . . . . ?
C14 C13 N1 C19 -148.5(3) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C18 C13 N1 C10 -151.8(3) . . . . ?
C18 C13 N1 C19 30.6(4) . . . . ?
C19 C20 C21 C22 -1.6(5) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C20 C19 N1 C10 -136.8(3) . . . . ?
C20 C19 N1 C13 40.8(4) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 -1.5(5) . . . . ?
C24 C19 C20 C21 1.1(5) . . . . ?
C24 C19 N1 C10 41.9(4) . . . . ?
C24 C19 N1 C13 -140.4(3) . . . . ?
C25 C26 C27 C28 -55.6(3) . . . . ?
C26 C25 C30 C29 -53.6(3) . . . . ?
C26 C25 P1 C1 -174.36(19) . . . . ?
C26 C25 P1 C31 -53.8(2) . . . . ?
C26 C25 P1 C37 67.5(2) . . . . ?
C26 C27 C28 C29 58.1(3) . . . . ?
C27 C28 C29 C30 -58.2(3) . . . . ?
C28 C29 C30 C25 55.6(3) . . . . ?
C30 C25 C26 C27 53.9(3) . . . . ?
C30 C25 P1 C1 -47.9(2) . . . . ?
C30 C25 P1 C31 72.7(2) . . . . ?
C30 C25 P1 C37 -166.0(2) . . . . ?
C31 C32 C33 C34 -58.3(3) . . . . ?
C32 C31 C36 C35 -57.1(3) . . . . ?
C32 C31 P1 C1 68.5(2) . . . . ?
C32 C31 P1 C25 -52.1(2) . . . . ?
C32 C31 P1 C37 -174.3(2) . . . . ?
C32 C33 C34 C35 57.7(3) . . . . ?
C33 C34 C35 C36 -57.3(3) . . . . ?
C34 C35 C36 C31 56.5(3) . . . . ?
C36 C31 C32 C33 58.1(3) . . . . ?
C36 C31 P1 C1 -163.39(19) . . . . ?
C36 C31 P1 C25 76.1(2) . . . . ?
C36 C31 P1 C37 -46.1(2) . . . . ?
C37 C38 C39 C40 -56.0(3) . . . . ?
C38 C37 C42 C41 -56.5(3) . . . . ?
C38 C37 P1 C1 -62.4(2) . . . . ?
C38 C37 P1 C25 55.3(2) . . . . ?
C38 C37 P1 C31 -179.31(19) . . . . ?
C38 C39 C40 C41 55.7(3) . . . . ?
C39 C40 C41 C42 -55.9(3) . . . . ?
C40 C41 C42 C37 56.4(3) . . . . ?
C42 C37 C38 C39 56.2(3) . . . . ?
C42 C37 P1 C1 62.1(2) . . . . ?
C42 C37 P1 C25 179.85(19) . . . . ?
C42 C37 P1 C31 -54.8(2) . . . . ?
N1 C10 C11 C12 178.3(3) . . . . ?
N1 C13 C14 C15 178.8(2) . . . . ?
N1 C13 C18 C17 -177.6(3) . . . . ?
N1 C19 C20 C21 179.9(3) . . . . ?
N1 C19 C24 C23 -178.3(3) . . . . ?
P1 C1 C2 C3 179.4(2) . . . . ?
P1 C1 C6 C5 -178.8(2) . . . . ?
P1 C25 C26 C27 -178.8(2) . . . . ?
P1 C25 C30 C29 -179.5(2) . . . . ?
P1 C31 C32 C33 -171.9(2) . . . . ?
P1 C31 C36 C35 172.95(19) . . . . ?
P1 C37 C38 C39 -179.4(2) . . . . ?
P1 C37 C42 C41 177.6(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
