# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_AX1934_Cu
_database_code_depnum_ccdc_archive 'CCDC 2091899'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2021-06-24 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H44 N2 O P2'
_chemical_formula_weight         666.74

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.0784(3)
_cell_length_b                   11.7543(3)
_cell_length_c                   30.5885(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3623.65(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      4.03
_cell_measurement_theta_max      66.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.296
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            30024
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_full        66.617
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6377
_reflns_number_gt                6344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0407P)²+0.4636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2731 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6377
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.52223(17) 0.55431(15) 0.12658(6) 0.0258(4) Uani 1 1 d . . . . .
H1 H 0.521250 0.542587 0.158958 0.031 Uiso 1 1 calc R U . . .
C2 C 0.63731(19) 0.48287(17) 0.10922(7) 0.0368(4) Uani 1 1 d . . . . .
H2A H 0.621997 0.402602 0.116252 0.055 Uiso 1 1 calc R U . . .
H2B H 0.720261 0.508177 0.122816 0.055 Uiso 1 1 calc R U . . .
H2C H 0.643531 0.492001 0.077436 0.055 Uiso 1 1 calc R U . . .
C3 C 0.53790(17) 0.68177(15) 0.11957(6) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.45654(19) 0.75622(17) 0.14315(6) 0.0305(4) Uani 1 1 d . . . . .
H4 H 0.394540 0.726408 0.163546 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4652(2) 0.87279(17) 0.13714(7) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.409067 0.922188 0.153340 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5553(2) 0.91763(17) 0.10760(7) 0.0387(5) Uani 1 1 d . . . . .
H6 H 0.561201 0.997580 0.103473 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6367(2) 0.84509(18) 0.08415(7) 0.0374(4) Uani 1 1 d . . . . .
H7 H 0.698482 0.875360 0.063776 0.045 Uiso 1 1 calc R U . . .
C8 C 0.62847(19) 0.72821(17) 0.09025(6) 0.0313(4) Uani 1 1 d . . . . .
H8 H 0.685491 0.679293 0.074184 0.038 Uiso 1 1 calc R U . . .
C9 C 0.23600(19) 0.26505(15) 0.11738(5) 0.0282(4) Uani 1 1 d . . . . .
H9 H 0.219136 0.316590 0.091973 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3555(2) 0.19214(17) 0.10564(7) 0.0399(5) Uani 1 1 d . . . . .
H10A H 0.431646 0.241371 0.099393 0.060 Uiso 1 1 calc R U . . .
H10B H 0.334928 0.146228 0.079772 0.060 Uiso 1 1 calc R U . . .
H10C H 0.376916 0.141836 0.130200 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1084(2) 0.19904(16) 0.12552(6) 0.0335(4) Uani 1 1 d . . . . .
C12 C 0.1088(3) 0.08412(18) 0.13613(7) 0.0457(6) Uani 1 1 d . . . . .
H12 H 0.190084 0.043206 0.136752 0.055 Uiso 1 1 calc R U . . .
C13 C -0.0096(3) 0.0289(2) 0.14585(8) 0.0590(8) Uani 1 1 d D . . . .
H13 H -0.008475 -0.049410 0.153528 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1282(3) 0.0865(2) 0.14446(8) 0.0607(8) Uani 1 1 d D . . . .
H14 H -0.208866 0.048110 0.150862 0.073 Uiso 1 1 calc R U . . .
C15 C -0.1294(3) 0.2009(3) 0.13365(8) 0.0603(8) Uani 1 1 d D . . . .
H15 H -0.210931 0.241349 0.132730 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0114(2) 0.2563(2) 0.12417(7) 0.0441(5) Uani 1 1 d . . . . .
H16 H -0.012876 0.334747 0.116636 0.053 Uiso 1 1 calc R U . . .
C17 C 0.17755(17) 0.31288(16) 0.24687(6) 0.0254(4) Uani 1 1 d . . . . .
C18 C 0.24163(19) 0.29148(19) 0.29168(6) 0.0344(4) Uani 1 1 d . . . . .
H18A H 0.311132 0.348215 0.296855 0.052 Uiso 1 1 calc R U . . .
H18B H 0.280687 0.215143 0.292200 0.052 Uiso 1 1 calc R U . . .
H18C H 0.173963 0.297442 0.314573 0.052 Uiso 1 1 calc R U . . .
C19 C 0.06112(19) 0.2294(2) 0.24215(6) 0.0364(4) Uani 1 1 d . . . . .
H19A H -0.002404 0.241879 0.265930 0.055 Uiso 1 1 calc R U . . .
H19B H 0.094487 0.151140 0.243520 0.055 Uiso 1 1 calc R U . . .
H19C H 0.017022 0.241835 0.214005 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1243(2) 0.43410(18) 0.24401(7) 0.0367(5) Uani 1 1 d . . . . .
H20A H 0.058664 0.446360 0.267188 0.055 Uiso 1 1 calc R U . . .
H20B H 0.082316 0.445734 0.215454 0.055 Uiso 1 1 calc R U . . .
H20C H 0.197558 0.488106 0.247553 0.055 Uiso 1 1 calc R U . . .
C21 C 0.46238(18) 0.32499(15) 0.22181(6) 0.0261(4) Uani 1 1 d . . . . .
C22 C 0.48992(19) 0.43291(16) 0.23858(6) 0.0293(4) Uani 1 1 d . . . . .
H22 H 0.420279 0.486835 0.241529 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6178(2) 0.46231(18) 0.25098(7) 0.0365(4) Uani 1 1 d . . . . .
H23 H 0.635376 0.536432 0.261923 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7197(2) 0.3842(2) 0.24747(9) 0.0488(5) Uani 1 1 d . . . . .
H24 H 0.807055 0.404439 0.256179 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6943(2) 0.2771(2) 0.23133(10) 0.0536(6) Uani 1 1 d . . . . .
H25 H 0.764261 0.223276 0.228855 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5669(2) 0.24780(18) 0.21871(7) 0.0389(5) Uani 1 1 d . . . . .
H26 H 0.550373 0.173558 0.207715 0.047 Uiso 1 1 calc R U . . .
C27 C 0.34766(17) 0.55561(14) 0.06729(6) 0.0231(3) Uani 1 1 d . . . . .
H27 H 0.424267 0.598257 0.054512 0.028 Uiso 1 1 calc R U . . .
C28 C 0.30960(18) 0.46338(14) 0.03413(5) 0.0248(3) Uani 1 1 d . . . . .
C29 C 0.1863(2) 0.46257(16) 0.01369(6) 0.0326(4) Uani 1 1 d . . . . .
H29 H 0.122275 0.518785 0.020978 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1559(2) 0.37981(19) -0.01744(7) 0.0414(5) Uani 1 1 d . . . . .
H30 H 0.070994 0.379441 -0.030910 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2480(3) 0.29887(18) -0.02873(6) 0.0427(5) Uani 1 1 d . . . . .
H31 H 0.226867 0.242441 -0.049845 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3716(3) 0.29996(18) -0.00924(7) 0.0418(5) Uani 1 1 d . . . . .
H32 H 0.436118 0.244856 -0.017255 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4016(2) 0.38140(17) 0.02203(6) 0.0328(4) Uani 1 1 d . . . . .
H33 H 0.486657 0.381064 0.035406 0.039 Uiso 1 1 calc R U . . .
C34 C 0.13652(18) 0.61041(14) 0.10187(6) 0.0249(3) Uani 1 1 d . . . . .
C35 C 0.23642(17) 0.64101(14) 0.07366(5) 0.0237(3) Uani 1 1 d . . . . .
C36 C 0.22850(18) 0.74765(14) 0.05163(5) 0.0258(4) Uani 1 1 d . . . . .
C37 C 0.32846(19) 0.78778(17) 0.02283(6) 0.0318(4) Uani 1 1 d . . . . .
H37 H 0.402179 0.740572 0.016082 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3195(2) 0.89455(18) 0.00460(7) 0.0386(5) Uani 1 1 d . . . . .
H38 H 0.388149 0.921136 -0.014055 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2096(3) 0.96461(16) 0.01331(7) 0.0402(5) Uani 1 1 d . . . . .
H39 H 0.205625 1.038812 0.001073 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1083(2) 0.92665(17) 0.03931(7) 0.0382(5) Uani 1 1 d . . . . .
H40 H 0.033117 0.973704 0.044172 0.046 Uiso 1 1 calc R U . . .
C41 C 0.1148(2) 0.81776(16) 0.05903(6) 0.0304(4) Uani 1 1 d . . . . .
C42 C 0.0123(2) 0.77868(17) 0.08683(6) 0.0336(4) Uani 1 1 d . . . . .
H42 H -0.065200 0.823714 0.090521 0.040 Uiso 1 1 calc R U . . .
C43 C 0.02256(19) 0.67756(16) 0.10843(6) 0.0304(4) Uani 1 1 d . . . . .
H43 H -0.045904 0.652885 0.127553 0.036 Uiso 1 1 calc R U . . .
N1 N 0.39255(14) 0.51051(12) 0.11022(4) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.26541(15) 0.33967(12) 0.15610(4) 0.0237(3) Uani 1 1 d . . . . .
O1 O 0.14443(12) 0.50716(10) 0.12343(4) 0.0263(3) Uani 1 1 d . . . . .
P1 P 0.28398(4) 0.48176(3) 0.15169(2) 0.02168(11) Uani 1 1 d . . . . .
P2 P 0.30099(4) 0.26781(3) 0.20417(2) 0.02172(10) 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 N1 1.491(2) . ?
C1 C3 1.522(2) . ?
C1 C2 1.527(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.391(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 N2 1.503(2) . ?
C9 C10 1.521(3) . ?
C9 C11 1.522(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.383(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.525(3) . ?
C17 C18 1.536(2) . ?
C17 C19 1.537(3) . ?
C17 P2 1.8800(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.393(3) . ?
C21 C22 1.396(3) . ?
C21 P2 1.8408(18) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N1 1.487(2) . ?
C27 C35 1.517(2) . ?
C27 C28 1.533(2) . ?
C27 H27 1.0000 . ?
C28 C33 1.387(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.374(3) . ?
C34 O1 1.384(2) . ?
C34 C43 1.408(3) . ?
C35 C36 1.425(2) . ?
C36 C37 1.419(3) . ?
C36 C41 1.430(3) . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.405(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.416(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.415(3) . ?
C42 C43 1.364(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
N1 P1 1.7091(14) . ?
N2 P1 1.6860(14) . ?
N2 P2 1.7333(14) . ?
O1 P1 1.6777(12) . ?

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
N1 C1 C3 112.56(14) . . ?
N1 C1 C2 111.04(15) . . ?
C3 C1 C2 114.43(15) . . ?
N1 C1 H1 106.0 . . ?
C3 C1 H1 106.0 . . ?
C2 C1 H1 106.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.12(17) . . ?
C8 C3 C1 123.04(17) . . ?
C4 C3 C1 118.83(16) . . ?
C5 C4 C3 120.89(18) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.27(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.50(19) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.29(19) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.93(19) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N2 C9 C10 111.01(16) . . ?
N2 C9 C11 109.58(14) . . ?
C10 C9 C11 114.84(16) . . ?
N2 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C11 C9 H9 107.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.9(2) . . ?
C16 C11 C9 118.96(17) . . ?
C12 C11 C9 122.1(2) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.9(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C20 C17 C18 110.62(16) . . ?
C20 C17 C19 108.81(16) . . ?
C18 C17 C19 107.48(15) . . ?
C20 C17 P2 117.15(13) . . ?
C18 C17 P2 107.19(12) . . ?
C19 C17 P2 105.08(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.80(17) . . ?
C26 C21 P2 114.22(14) . . ?
C22 C21 P2 127.96(14) . . ?
C23 C22 C21 120.76(18) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N1 C27 C35 110.32(14) . . ?
N1 C27 C28 114.10(13) . . ?
C35 C27 C28 111.58(14) . . ?
N1 C27 H27 106.8 . . ?
C35 C27 H27 106.8 . . ?
C28 C27 H27 106.8 . . ?
C33 C28 C29 118.18(17) . . ?
C33 C28 C27 120.02(16) . . ?
C29 C28 C27 121.71(16) . . ?
C28 C29 C30 120.49(19) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.64(19) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C35 C34 O1 119.13(15) . . ?
C35 C34 C43 122.72(16) . . ?
O1 C34 C43 118.09(16) . . ?
C34 C35 C36 119.09(16) . . ?
C34 C35 C27 116.68(15) . . ?
C36 C35 C27 124.22(16) . . ?
C37 C36 C35 123.10(17) . . ?
C37 C36 C41 118.42(16) . . ?
C35 C36 C41 118.48(16) . . ?
C38 C37 C36 120.52(19) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.44(17) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 120.5(2) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 121.06(19) . . ?
C42 C41 C36 119.57(17) . . ?
C40 C41 C36 119.35(19) . . ?
C43 C42 C41 121.24(17) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C34 118.79(18) . . ?
C42 C43 H43 120.6 . . ?
C34 C43 H43 120.6 . . ?
C27 N1 C1 116.11(13) . . ?
C27 N1 P1 122.10(11) . . ?
C1 N1 P1 112.35(11) . . ?
C9 N2 P1 122.47(11) . . ?
C9 N2 P2 115.14(11) . . ?
P1 N2 P2 121.84(8) . . ?
C34 O1 P1 116.75(11) . . ?
O1 P1 N2 97.15(7) . . ?
O1 P1 N1 96.84(6) . . ?
N2 P1 N1 109.05(7) . . ?
N2 P2 C21 104.69(7) . . ?
N2 P2 C17 108.37(7) . . ?
C21 P2 C17 106.15(8) . . ?

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
N1 C1 C3 C8 -111.60(19) . . . . ?
C2 C1 C3 C8 16.4(2) . . . . ?
N1 C1 C3 C4 67.5(2) . . . . ?
C2 C1 C3 C4 -164.51(16) . . . . ?
C8 C3 C4 C5 0.6(3) . . . . ?
C1 C3 C4 C5 -178.55(17) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C6 C7 C8 C3 0.6(3) . . . . ?
C4 C3 C8 C7 -0.8(3) . . . . ?
C1 C3 C8 C7 178.28(17) . . . . ?
N2 C9 C11 C16 72.3(2) . . . . ?
C10 C9 C11 C16 -161.96(18) . . . . ?
N2 C9 C11 C12 -104.85(19) . . . . ?
C10 C9 C11 C12 20.9(3) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
C9 C11 C12 C13 176.14(19) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
C9 C11 C16 C15 -176.6(2) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C26 C21 C22 C23 1.1(3) . . . . ?
P2 C21 C22 C23 179.11(15) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 -0.7(3) . . . . ?
P2 C21 C26 C25 -179.0(2) . . . . ?
N1 C27 C28 C33 -57.9(2) . . . . ?
C35 C27 C28 C33 176.20(15) . . . . ?
N1 C27 C28 C29 125.57(17) . . . . ?
C35 C27 C28 C29 -0.3(2) . . . . ?
C33 C28 C29 C30 1.3(3) . . . . ?
C27 C28 C29 C30 177.85(17) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C33 0.9(3) . . . . ?
C31 C32 C33 C28 -0.5(3) . . . . ?
C29 C28 C33 C32 -0.6(3) . . . . ?
C27 C28 C33 C32 -177.26(18) . . . . ?
O1 C34 C35 C36 -179.69(14) . . . . ?
C43 C34 C35 C36 3.2(3) . . . . ?
O1 C34 C35 C27 1.8(2) . . . . ?
C43 C34 C35 C27 -175.24(16) . . . . ?
N1 C27 C35 C34 -46.1(2) . . . . ?
C28 C27 C35 C34 81.82(19) . . . . ?
N1 C27 C35 C36 135.49(16) . . . . ?
C28 C27 C35 C36 -96.58(19) . . . . ?
C34 C35 C36 C37 178.29(16) . . . . ?
C27 C35 C36 C37 -3.3(3) . . . . ?
C34 C35 C36 C41 -1.4(2) . . . . ?
C27 C35 C36 C41 176.94(15) . . . . ?
C35 C36 C37 C38 -175.90(17) . . . . ?
C41 C36 C37 C38 3.8(3) . . . . ?
C36 C37 C38 C39 -1.6(3) . . . . ?
C37 C38 C39 C40 -1.5(3) . . . . ?
C38 C39 C40 C41 2.2(3) . . . . ?
C39 C40 C41 C42 178.43(18) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C37 C36 C41 C42 178.60(16) . . . . ?
C35 C36 C41 C42 -1.7(2) . . . . ?
C37 C36 C41 C40 -3.1(2) . . . . ?
C35 C36 C41 C40 176.62(16) . . . . ?
C40 C41 C42 C43 -175.09(18) . . . . ?
C36 C41 C42 C43 3.2(3) . . . . ?
C41 C42 C43 C34 -1.5(3) . . . . ?
C35 C34 C43 C42 -1.8(3) . . . . ?
O1 C34 C43 C42 -178.90(16) . . . . ?
C35 C27 N1 C1 -105.37(16) . . . . ?
C28 C27 N1 C1 128.09(16) . . . . ?
C35 C27 N1 P1 38.45(18) . . . . ?
C28 C27 N1 P1 -88.08(16) . . . . ?
C3 C1 N1 C27 42.36(19) . . . . ?
C2 C1 N1 C27 -87.40(18) . . . . ?
C3 C1 N1 P1 -104.92(14) . . . . ?
C2 C1 N1 P1 125.33(14) . . . . ?
C10 C9 N2 P1 109.18(16) . . . . ?
C11 C9 N2 P1 -122.91(14) . . . . ?
C10 C9 N2 P2 -62.48(17) . . . . ?
C11 C9 N2 P2 65.42(17) . . . . ?
C35 C34 O1 P1 53.57(19) . . . . ?
C43 C34 O1 P1 -129.24(15) . . . . ?
C34 O1 P1 N2 -162.42(12) . . . . ?
C34 O1 P1 N1 -52.16(13) . . . . ?
C9 N2 P1 O1 50.35(14) . . . . ?
P2 N2 P1 O1 -138.54(10) . . . . ?
C9 N2 P1 N1 -49.45(15) . . . . ?
P2 N2 P1 N1 121.66(10) . . . . ?
C27 N1 P1 O1 5.68(13) . . . . ?
C1 N1 P1 O1 150.72(11) . . . . ?
C27 N1 P1 N2 105.70(13) . . . . ?
C1 N1 P1 N2 -109.26(12) . . . . ?
C9 N2 P2 C21 125.66(13) . . . . ?
P1 N2 P2 C21 -46.06(12) . . . . ?
C9 N2 P2 C17 -121.38(13) . . . . ?
P1 N2 P2 C17 66.90(12) . . . . ?
C26 C21 P2 N2 -110.71(15) . . . . ?
C22 C21 P2 N2 71.19(17) . . . . ?
C26 C21 P2 C17 134.76(15) . . . . ?
C22 C21 P2 C17 -43.33(18) . . . . ?
C20 C17 P2 N2 -31.42(16) . . . . ?
C18 C17 P2 N2 -156.38(12) . . . . ?
C19 C17 P2 N2 89.48(13) . . . . ?
C20 C17 P2 C21 80.56(16) . . . . ?
C18 C17 P2 C21 -44.40(15) . . . . ?
C19 C17 P2 C21 -158.54(12) . . . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052

