# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ax2138
_database_code_depnum_ccdc_archive 'CCDC 2174939'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H58 P2 S'
_chemical_formula_sum            'C36 H58 P2 S'
_chemical_formula_weight         584.82
_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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   18.4987(11)
_cell_length_b                   9.3637(6)
_cell_length_c                   20.6165(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.173(4)
_cell_angle_gamma                90
_cell_volume                     3490.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1926
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      62.80
_cell_measurement_theta_min      4.39
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'APEX2, SADABS was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7795
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        63.663
_diffrn_reflns_theta_max         63.663
_diffrn_reflns_theta_min         4.388
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.64
_diffrn_source_power             0.0286336
_diffrn_source_voltage           44.74
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2221
_reflns_number_total             2763
_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       'APEX2, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'APEX2, Bruker'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+1.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=
 Sof(C17)=Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(1)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(2)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C18(H18A,H18B,
 H18C), C8A(H8AA,H8AB,H8AC), C16A(H16A,H16B,H16C), C8(H8A,H8B,H8C), C9A(H9AA,
 H9AB,H9AC), C17A(H17A,H17B,H17C), C9(H9A,H9B,H9C), C10A(H10A,H10B,H10C),
 C16(H16D,H16E,H16F), C10(H10D,H10E,H10F), C17(H17D,H17E,H17F), C18A(H18D,H18E,
 H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.43849(3) 0.32781(6) 0.74340(2) 0.03248(19) Uani 1 1 d . . . . .
S1 S 0.500000 0.51954(10) 0.750000 0.0643(3) Uani 1 2 d S T P . .
C4 C 0.37798(11) 0.3925(3) 0.51523(10) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.39955(11) 0.3235(2) 0.65133(9) 0.0273(4) Uani 1 1 d . . . . .
C5 C 0.41051(11) 0.2651(3) 0.53964(10) 0.0319(5) Uani 1 1 d . . . . .
H5 H 0.426872 0.201762 0.509715 0.038 Uiso 1 1 calc R U . . .
C3 C 0.34608(11) 0.4724(3) 0.55842(10) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.318230 0.554466 0.541403 0.038 Uiso 1 1 calc R U . . .
C2 C 0.35245(11) 0.4396(2) 0.62513(10) 0.0292(5) Uani 1 1 d . . . . .
C6 C 0.42049(11) 0.2250(2) 0.60630(10) 0.0292(5) Uani 1 1 d . . . . .
C15 C 0.36923(13) 0.4378(3) 0.44248(10) 0.0380(6) Uani 1 1 d . . . . .
C11 C 0.44811(13) 0.0709(3) 0.62316(10) 0.0345(5) Uani 1 1 d . . . . .
C7 C 0.30072(13) 0.5258(3) 0.66203(11) 0.0379(5) Uani 1 1 d . . . . .
C13 C 0.41348(15) -0.0316(3) 0.56634(12) 0.0443(6) Uani 1 1 d . . . . .
H13A H 0.359732 -0.018316 0.555418 0.066 Uiso 1 1 calc R U . . .
H13B H 0.424911 -0.130507 0.580431 0.066 Uiso 1 1 calc R U . . .
H13C H 0.433841 -0.011109 0.527135 0.066 Uiso 1 1 calc R U . . .
C12 C 0.53222(13) 0.0605(3) 0.63013(12) 0.0400(6) Uani 1 1 d . . . . .
H12A H 0.545219 0.087690 0.588131 0.060 Uiso 1 1 calc R U . . .
H12B H 0.548301 -0.037848 0.641318 0.060 Uiso 1 1 calc R U . . .
H12C H 0.556831 0.124913 0.665401 0.060 Uiso 1 1 calc R U . . .
C14 C 0.42300(14) 0.0148(3) 0.68426(11) 0.0406(6) Uani 1 1 d . . . . .
H14A H 0.443792 0.074687 0.722636 0.061 Uiso 1 1 calc R U . . .
H14B H 0.440200 -0.083753 0.693022 0.061 Uiso 1 1 calc R U . . .
H14C H 0.368892 0.017235 0.676390 0.061 Uiso 1 1 calc R U . . .
C18 C 0.3982(3) 0.5890(6) 0.4391(2) 0.0485(12) Uani 0.790(15) 1 d . . P A 1
H18A H 0.451313 0.591191 0.458423 0.073 Uiso 0.790(15) 1 calc R U P A 1
H18B H 0.372294 0.653409 0.464050 0.073 Uiso 0.790(15) 1 calc R U P A 1
H18C H 0.389540 0.619969 0.392707 0.073 Uiso 0.790(15) 1 calc R U P A 1
C8A C 0.3427(6) 0.6429(13) 0.7090(8) 0.050(3) Uani 0.40(2) 1 d . . P B 4
H8AA H 0.377907 0.597476 0.745350 0.075 Uiso 0.40(2) 1 calc R U P B 4
H8AB H 0.307172 0.699663 0.727251 0.075 Uiso 0.40(2) 1 calc R U P B 4
H8AC H 0.369486 0.705288 0.683981 0.075 Uiso 0.40(2) 1 calc R U P B 4
C16A C 0.4442(11) 0.399(3) 0.4174(8) 0.056(5) Uani 0.210(15) 1 d . . P A 2
H16A H 0.455410 0.297591 0.424794 0.084 Uiso 0.210(15) 1 calc R U P A 2
H16B H 0.485257 0.456406 0.442156 0.084 Uiso 0.210(15) 1 calc R U P A 2
H16C H 0.437278 0.420660 0.369904 0.084 Uiso 0.210(15) 1 calc R U P A 2
C8 C 0.3283(4) 0.6795(10) 0.6749(7) 0.057(3) Uani 0.60(2) 1 d . . P B 3
H8A H 0.377179 0.679015 0.704675 0.086 Uiso 0.60(2) 1 calc R U P B 3
H8B H 0.293605 0.733326 0.695476 0.086 Uiso 0.60(2) 1 calc R U P B 3
H8C H 0.331762 0.724661 0.632767 0.086 Uiso 0.60(2) 1 calc R U P B 3
C9A C 0.2355(13) 0.593(3) 0.6198(11) 0.072(6) Uani 0.40(2) 1 d . . P B 4
H9AA H 0.251142 0.677129 0.597794 0.109 Uiso 0.40(2) 1 calc R U P B 4
H9AB H 0.200894 0.622828 0.647235 0.109 Uiso 0.40(2) 1 calc R U P B 4
H9AC H 0.211223 0.524851 0.586236 0.109 Uiso 0.40(2) 1 calc R U P B 4
C17A C 0.3073(15) 0.351(5) 0.4010(9) 0.089(10) Uani 0.210(15) 1 d . . P A 2
H17A H 0.302581 0.375304 0.354082 0.134 Uiso 0.210(15) 1 calc R U P A 2
H17B H 0.260848 0.372638 0.414627 0.134 Uiso 0.210(15) 1 calc R U P A 2
H17C H 0.318480 0.249122 0.407554 0.134 Uiso 0.210(15) 1 calc R U P A 2
C9 C 0.2248(6) 0.5410(14) 0.6109(7) 0.050(2) Uani 0.60(2) 1 d . . P B 3
H9A H 0.231197 0.603141 0.574285 0.075 Uiso 0.60(2) 1 calc R U P B 3
H9B H 0.187904 0.582732 0.633159 0.075 Uiso 0.60(2) 1 calc R U P B 3
H9C H 0.207956 0.446598 0.593442 0.075 Uiso 0.60(2) 1 calc R U P B 3
C10A C 0.2762(10) 0.418(3) 0.7102(11) 0.055(5) Uani 0.40(2) 1 d . . P B 4
H10A H 0.247163 0.341082 0.684581 0.083 Uiso 0.40(2) 1 calc R U P B 4
H10B H 0.245987 0.466621 0.737022 0.083 Uiso 0.40(2) 1 calc R U P B 4
H10C H 0.320021 0.376561 0.739380 0.083 Uiso 0.40(2) 1 calc R U P B 4
C16 C 0.4104(4) 0.3390(8) 0.4044(2) 0.0590(18) Uani 0.790(15) 1 d . . P A 1
H16D H 0.388843 0.243082 0.402672 0.088 Uiso 0.790(15) 1 calc R U P A 1
H16E H 0.462621 0.334773 0.426813 0.088 Uiso 0.790(15) 1 calc R U P A 1
H16F H 0.406255 0.375288 0.359204 0.088 Uiso 0.790(15) 1 calc R U P A 1
C10 C 0.2779(8) 0.4557(18) 0.7199(7) 0.058(4) Uani 0.60(2) 1 d . . P B 3
H10D H 0.263375 0.356604 0.708514 0.087 Uiso 0.60(2) 1 calc R U P B 3
H10E H 0.235913 0.507512 0.730659 0.087 Uiso 0.60(2) 1 calc R U P B 3
H10F H 0.319371 0.456975 0.758290 0.087 Uiso 0.60(2) 1 calc R U P B 3
C17 C 0.2868(3) 0.4340(7) 0.4095(2) 0.0498(13) Uani 0.790(15) 1 d . . P A 1
H17D H 0.280608 0.457017 0.362276 0.075 Uiso 0.790(15) 1 calc R U P A 1
H17E H 0.260146 0.504114 0.430832 0.075 Uiso 0.790(15) 1 calc R U P A 1
H17F H 0.267111 0.338328 0.414306 0.075 Uiso 0.790(15) 1 calc R U P A 1
C18A C 0.354(3) 0.598(3) 0.4298(11) 0.093(10) Uani 0.210(15) 1 d . . P A 2
H18D H 0.392864 0.653870 0.458562 0.140 Uiso 0.210(15) 1 calc R U P A 2
H18E H 0.305924 0.622402 0.439599 0.140 Uiso 0.210(15) 1 calc R U P A 2
H18F H 0.353662 0.619954 0.383278 0.140 Uiso 0.210(15) 1 calc R U P A 2


_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
P1 P1 2.2342(11) 2_656 ?
P1 S1 2.1145(10) . ?
P1 C1 1.883(2) . ?
C4 C5 1.382(3) . ?
C4 C3 1.387(3) . ?
C4 C15 1.534(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.420(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.390(3) . ?
C2 C7 1.566(3) . ?
C6 C11 1.545(3) . ?
C15 C18 1.521(5) . ?
C15 C16A 1.620(17) . ?
C15 C17A 1.51(2) . ?
C15 C16 1.518(5) . ?
C15 C17 1.533(5) . ?
C15 C18A 1.54(3) . ?
C11 C13 1.545(3) . ?
C11 C12 1.535(3) . ?
C11 C14 1.525(3) . ?
C7 C8A 1.558(11) . ?
C7 C8 1.532(8) . ?
C7 C9A 1.47(2) . ?
C7 C9 1.575(12) . ?
C7 C10A 1.55(2) . ?
C7 C10 1.498(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 P1 P1 58.11(2) . 2_656 ?
C1 P1 P1 106.63(7) . 2_656 ?
C1 P1 S1 99.74(7) . . ?
P1 S1 P1 63.78(4) 2_656 . ?
C5 C4 C3 116.34(19) . . ?
C5 C4 C15 122.9(2) . . ?
C3 C4 C15 120.5(2) . . ?
C2 C1 P1 116.02(15) . . ?
C6 C1 P1 125.02(16) . . ?
C6 C1 C2 118.48(18) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.1(2) . . ?
C6 C5 H5 118.4 . . ?
C4 C3 H3 118.1 . . ?
C4 C3 C2 123.9(2) . . ?
C2 C3 H3 118.1 . . ?
C1 C2 C7 126.56(18) . . ?
C3 C2 C1 117.44(19) . . ?
C3 C2 C7 115.72(19) . . ?
C1 C6 C11 125.63(18) . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C11 116.14(19) . . ?
C4 C15 C16A 109.3(6) . . ?
C4 C15 C18A 114.4(8) . . ?
C18 C15 C4 109.7(2) . . ?
C18 C15 C17 109.2(3) . . ?
C17A C15 C4 108.4(9) . . ?
C17A C15 C16A 107.3(12) . . ?
C17A C15 C18A 109.8(15) . . ?
C16 C15 C4 112.1(2) . . ?
C16 C15 C18 108.9(4) . . ?
C16 C15 C17 108.5(3) . . ?
C17 C15 C4 108.5(2) . . ?
C18A C15 C16A 107.5(13) . . ?
C6 C11 C13 110.19(18) . . ?
C12 C11 C6 111.17(19) . . ?
C12 C11 C13 106.34(19) . . ?
C14 C11 C6 111.35(18) . . ?
C14 C11 C13 105.2(2) . . ?
C14 C11 C12 112.32(19) . . ?
C2 C7 C9 105.8(5) . . ?
C8A C7 C2 112.9(4) . . ?
C8 C7 C2 110.7(3) . . ?
C8 C7 C9 104.4(5) . . ?
C9A C7 C2 116.2(8) . . ?
C9A C7 C8A 107.7(8) . . ?
C9A C7 C10A 110.2(13) . . ?
C10A C7 C2 105.4(8) . . ?
C10A C7 C8A 103.7(9) . . ?
C10 C7 C2 117.7(6) . . ?
C10 C7 C8 114.4(7) . . ?
C10 C7 C9 102.2(8) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C15 C16 H16D 109.5 . . ?
C15 C16 H16E 109.5 . . ?
C15 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C7 C10 H10D 109.5 . . ?
C7 C10 H10E 109.5 . . ?
C7 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C15 C17 H17D 109.5 . . ?
C15 C17 H17E 109.5 . . ?
C15 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P1 C1 C2 -121.18(14) 2_656 . . . ?
P1 P1 C1 C6 50.80(18) 2_656 . . . ?
P1 C1 C2 C3 155.40(16) . . . . ?
P1 C1 C2 C7 -31.0(3) . . . . ?
P1 C1 C6 C5 -155.52(16) . . . . ?
P1 C1 C6 C11 29.5(3) . . . . ?
S1 P1 C1 C2 -61.72(15) . . . . ?
S1 P1 C1 C6 110.26(17) . . . . ?
C4 C5 C6 C1 -3.3(3) . . . . ?
C4 C5 C6 C11 172.10(19) . . . . ?
C4 C3 C2 C1 5.2(3) . . . . ?
C4 C3 C2 C7 -169.1(2) . . . . ?
C1 C2 C7 C8A 81.0(8) . . . . ?
C1 C2 C7 C8 112.4(7) . . . . ?
C1 C2 C7 C9A -153.8(13) . . . . ?
C1 C2 C7 C9 -135.2(6) . . . . ?
C1 C2 C7 C10A -31.5(9) . . . . ?
C1 C2 C7 C10 -21.8(8) . . . . ?
C1 C6 C11 C13 138.6(2) . . . . ?
C1 C6 C11 C12 -103.8(2) . . . . ?
C1 C6 C11 C14 22.2(3) . . . . ?
C5 C4 C3 C2 7.4(3) . . . . ?
C5 C4 C15 C18 -129.9(3) . . . . ?
C5 C4 C15 C16A -41.8(12) . . . . ?
C5 C4 C15 C17A 74.8(19) . . . . ?
C5 C4 C15 C16 -8.8(5) . . . . ?
C5 C4 C15 C17 111.0(3) . . . . ?
C5 C4 C15 C18A -162.4(19) . . . . ?
C5 C6 C11 C13 -36.5(3) . . . . ?
C5 C6 C11 C12 81.2(2) . . . . ?
C5 C6 C11 C14 -152.79(19) . . . . ?
C3 C4 C5 C6 -8.4(3) . . . . ?
C3 C4 C15 C18 57.0(3) . . . . ?
C3 C4 C15 C16A 145.1(11) . . . . ?
C3 C4 C15 C17A -98.4(19) . . . . ?
C3 C4 C15 C16 178.1(4) . . . . ?
C3 C4 C15 C17 -62.2(4) . . . . ?
C3 C4 C15 C18A 24.5(19) . . . . ?
C3 C2 C7 C8A -105.2(8) . . . . ?
C3 C2 C7 C8 -73.9(7) . . . . ?
C3 C2 C7 C9A 19.9(13) . . . . ?
C3 C2 C7 C9 38.6(6) . . . . ?
C3 C2 C7 C10A 142.3(9) . . . . ?
C3 C2 C7 C10 151.9(8) . . . . ?
C2 C1 C6 C5 16.3(3) . . . . ?
C2 C1 C6 C11 -158.7(2) . . . . ?
C6 C1 C2 C3 -17.1(3) . . . . ?
C6 C1 C2 C7 156.5(2) . . . . ?
C15 C4 C5 C6 178.2(2) . . . . ?
C15 C4 C3 C2 -179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ax2253
_database_code_depnum_ccdc_archive 'CCDC 2174940'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-04-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 P2 S'
_chemical_formula_sum            'C48 H50 P2 S'
_chemical_formula_weight         720.88
_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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9047(5)
_cell_length_b                   20.0414(8)
_cell_length_c                   16.3540(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.973(3)
_cell_angle_gamma                90
_cell_volume                     3999.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23543
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      62.497
_cell_measurement_theta_min      3.610
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.594
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS was used for absorption correction within APEX2'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23543
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         3.610
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4380
_reflns_number_total             6312
_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       'APEX2, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'APEX2, Bruker'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1187P)²+0.6259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-P1 \\sim S2-P3 \\sim S2-P4 \\sim S1-P2
 with sigma of 0.01
 P3-C1 \\sim P1-C1
 with sigma of 0.01
 P4-C25 \\sim P2-C25
 with sigma of 0.01
 P2-P1 \\sim P4-P3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
P1 \\sim P3 \\sim P4 \\sim P2 \\sim S2 \\sim S1: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.002 within 2A
Uanis(P1) = Uanis(P3)
Uanis(P2) = Uanis(P4)
4. Others
 Fixed Sof: P1(0.5) P3(0.5) S2(0.5) S1(0.5) P4(0.5) P2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44), C9(H9),
 C18(H18), C20(H20), C11(H11), C3(H3), C4(H4), C5(H5)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C22(H22A,H22B,
 H22C), C47(H47A,H47B,H47C), C24(H24A,H24B,H24C), C48(H48A,H48B,H48C), C46(H46A,
 H46B,H46C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C31 C 0.6968(3) 0.71084(16) 0.5009(2) 0.0325(7) Uani 1 1 d . . . . .
C30 C 0.6802(3) 0.78188(17) 0.5234(2) 0.0330(7) Uani 1 1 d . . . . .
C32 C 0.6256(3) 0.68034(17) 0.4267(2) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.6207(3) 0.86289(17) 0.6098(2) 0.0335(7) Uani 1 1 d . . . . .
C36 C 0.7840(3) 0.67358(17) 0.5576(2) 0.0348(8) Uani 1 1 d . . . . .
C27 C 0.6634(3) 0.91321(17) 0.5714(2) 0.0372(8) Uani 1 1 d . . . . .
H27 H 0.659083 0.958258 0.588035 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5745(3) 0.88367(16) 0.6789(2) 0.0339(8) Uani 1 1 d . . . . .
C28 C 0.7121(3) 0.89889(18) 0.5093(3) 0.0402(8) Uani 1 1 d . . . . .
H28 H 0.739610 0.933984 0.483165 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7197(3) 0.57485(17) 0.4691(3) 0.0380(8) Uani 1 1 d . . . . .
C29 C 0.7206(3) 0.83341(17) 0.4857(2) 0.0364(8) Uani 1 1 d . . . . .
H29 H 0.754276 0.823609 0.443319 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6276(3) 0.79606(17) 0.5844(2) 0.0331(7) Uani 1 1 d D . . . .
C41 C 0.4684(3) 0.91066(17) 0.6566(2) 0.0385(8) Uani 1 1 d . . . . .
C33 C 0.6377(3) 0.61348(17) 0.4119(3) 0.0401(8) Uani 1 1 d . . . . .
H33 H 0.589069 0.593211 0.361458 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6419(3) 0.88187(17) 0.7656(2) 0.0367(8) Uani 1 1 d . . . . .
C43 C 0.4981(3) 0.93507(17) 0.8085(3) 0.0397(9) Uani 1 1 d . . . . .
C35 C 0.7934(3) 0.60653(18) 0.5396(2) 0.0384(8) Uani 1 1 d . . . . .
H35 H 0.852488 0.581493 0.576890 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4320(3) 0.93554(17) 0.7219(3) 0.0418(9) Uani 1 1 d . . . . .
H42 H 0.360009 0.953356 0.707125 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3104(3) 0.67132(18) 0.7294(3) 0.0400(8) Uani 1 1 d . . . . .
C44 C 0.6010(3) 0.90754(18) 0.8283(3) 0.0408(9) Uani 1 1 d . . . . .
H44 H 0.646057 0.905918 0.887221 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6098(3) 0.61586(18) 0.7784(3) 0.0402(9) Uani 1 1 d . . . . .
C10 C 0.8357(3) 0.60193(19) 0.8097(3) 0.0449(9) Uani 1 1 d . . . . .
C17 C 0.1504(3) 0.72286(18) 0.6141(3) 0.0407(9) Uani 1 1 d . . . . .
C21 C 0.2472(3) 0.78773(18) 0.7419(3) 0.0438(9) Uani 1 1 d . . . . .
C16 C 0.2339(3) 0.72838(18) 0.6932(3) 0.0408(9) Uani 1 1 d . . . . .
C8 C 0.6492(3) 0.56832(18) 0.7334(3) 0.0438(9) Uani 1 1 d . . . . .
C9 C 0.7614(3) 0.56195(18) 0.7499(3) 0.0463(9) Uani 1 1 d . . . . .
H9 H 0.787627 0.529304 0.719368 0.056 Uiso 1 1 calc R U . . .
C39 C 0.8631(3) 0.7054(2) 0.6366(3) 0.0435(9) Uani 1 1 d . . . . .
H39A H 0.879142 0.751015 0.622858 0.065 Uiso 1 1 calc R U . . .
H39B H 0.931132 0.679406 0.655425 0.065 Uiso 1 1 calc R U . . .
H39C H 0.830659 0.706437 0.683101 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4897(3) 0.61934(19) 0.7682(3) 0.0450(9) Uani 1 1 d . . . . .
C18 C 0.0813(3) 0.77763(19) 0.5829(3) 0.0454(9) Uani 1 1 d . . . . .
H18 H 0.024255 0.774146 0.528943 0.055 Uiso 1 1 calc R U . . .
C1 C 0.4173(3) 0.67051(18) 0.7254(3) 0.0413(9) Uani 1 1 d D . . . .
C38 C 0.7277(4) 0.50099(19) 0.4542(3) 0.0500(10) Uani 1 1 d . . . . .
H38A H 0.683739 0.476444 0.483013 0.075 Uiso 1 1 calc R U . . .
H38B H 0.804433 0.486862 0.477905 0.075 Uiso 1 1 calc R U . . .
H38C H 0.700303 0.491696 0.392007 0.075 Uiso 1 1 calc R U . . .
C37 C 0.5375(3) 0.72028(19) 0.3605(3) 0.0443(9) Uani 1 1 d . . . . .
H37A H 0.495089 0.745754 0.389817 0.066 Uiso 1 1 calc R U . . .
H37B H 0.488608 0.689808 0.318499 0.066 Uiso 1 1 calc R U . . .
H37C H 0.571801 0.751051 0.330399 0.066 Uiso 1 1 calc R U . . .
C20 C 0.1769(3) 0.8405(2) 0.7082(3) 0.0513(11) Uani 1 1 d . . . . .
H20 H 0.185464 0.880652 0.740640 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7944(3) 0.6500(2) 0.8528(3) 0.0457(9) Uani 1 1 d . . . . .
H11 H 0.844436 0.678355 0.893328 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6835(3) 0.65778(19) 0.8386(3) 0.0435(9) Uani 1 1 d . . . . .
C3 C 0.2743(3) 0.6199(2) 0.7706(3) 0.0482(10) Uani 1 1 d . . . . .
H3 H 0.201194 0.620184 0.771956 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1331(4) 0.6604(2) 0.5606(3) 0.0516(10) Uani 1 1 d . . . . .
H22A H 0.200562 0.649373 0.548385 0.077 Uiso 1 1 calc R U . . .
H22B H 0.073521 0.667510 0.506061 0.077 Uiso 1 1 calc R U . . .
H22C H 0.113846 0.623616 0.592412 0.077 Uiso 1 1 calc R U . . .
C47 C 0.7558(3) 0.8535(2) 0.7912(3) 0.0492(10) Uani 1 1 d . . . . .
H47A H 0.791050 0.858357 0.853708 0.074 Uiso 1 1 calc R U . . .
H47B H 0.798478 0.877495 0.760773 0.074 Uiso 1 1 calc R U . . .
H47C H 0.752033 0.806099 0.775677 0.074 Uiso 1 1 calc R U . . .
C19 C 0.0945(3) 0.8368(2) 0.6290(3) 0.0532(11) Uani 1 1 d . . . . .
C24 C 0.3351(4) 0.7939(2) 0.8279(3) 0.0551(11) Uani 1 1 d . . . . .
H24A H 0.339462 0.752449 0.860595 0.083 Uiso 1 1 calc R U . . .
H24B H 0.317776 0.831087 0.860216 0.083 Uiso 1 1 calc R U . . .
H24C H 0.405591 0.802314 0.819197 0.083 Uiso 1 1 calc R U . . .
C48 C 0.4559(4) 0.9632(2) 0.8769(3) 0.0534(11) Uani 1 1 d . . . . .
H48A H 0.382216 0.981403 0.849574 0.080 Uiso 1 1 calc R U . . .
H48B H 0.504930 0.998815 0.908172 0.080 Uiso 1 1 calc R U . . .
H48C H 0.453091 0.927810 0.917407 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3441(4) 0.5684(2) 0.8097(3) 0.0603(12) Uani 1 1 d . . . . .
H4 H 0.318550 0.532751 0.836414 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3943(3) 0.9120(2) 0.5643(3) 0.0534(10) Uani 1 1 d . . . . .
H46A H 0.320939 0.926404 0.562135 0.080 Uiso 1 1 calc R U . . .
H46B H 0.390138 0.867182 0.539364 0.080 Uiso 1 1 calc R U . . .
H46C H 0.423601 0.943164 0.531156 0.080 Uiso 1 1 calc R U . . .
C5 C 0.4510(4) 0.5689(2) 0.8098(3) 0.0572(11) Uani 1 1 d . . . . .
H5 H 0.499345 0.534274 0.838777 0.069 Uiso 1 1 calc R U . . .
C15 C 0.9576(3) 0.5925(2) 0.8296(3) 0.0584(11) Uani 1 1 d . . . . .
H15A H 0.984310 0.559152 0.875547 0.088 Uiso 1 1 calc R U . . .
H15B H 0.995227 0.634956 0.848687 0.088 Uiso 1 1 calc R U . . .
H15C H 0.972176 0.577128 0.777521 0.088 Uiso 1 1 calc R U . . .
C13 C 0.6432(4) 0.7102(2) 0.8876(3) 0.0600(11) Uani 1 1 d . . . . .
H13A H 0.703339 0.723610 0.939189 0.090 Uiso 1 1 calc R U . . .
H13B H 0.583145 0.691794 0.905020 0.090 Uiso 1 1 calc R U . . .
H13C H 0.616892 0.749141 0.850411 0.090 Uiso 1 1 calc R U . . .
C14 C 0.5724(4) 0.5253(2) 0.6639(4) 0.0693(14) Uani 1 1 d . . . . .
H14A H 0.531042 0.495911 0.689863 0.104 Uiso 1 1 calc R U . . .
H14B H 0.614957 0.498263 0.636249 0.104 Uiso 1 1 calc R U . . .
H14C H 0.521455 0.553851 0.620447 0.104 Uiso 1 1 calc R U . . .
C23 C 0.0188(4) 0.8948(2) 0.5924(5) 0.0811(18) Uani 1 1 d . . . . .
H23A H -0.020451 0.906939 0.632516 0.122 Uiso 1 1 calc R U . . .
H23B H -0.034158 0.882089 0.536567 0.122 Uiso 1 1 calc R U . . .
H23C H 0.061779 0.933106 0.584458 0.122 Uiso 1 1 calc R U . . .
P1 P 0.4372(17) 0.7393(4) 0.6542(7) 0.0490(9) Uani 0.5 1 d D U P A 1
P3 P 0.4454(17) 0.7444(4) 0.6659(7) 0.0490(9) Uani 0.5 1 d D U P A 2
S2 S 0.4215(6) 0.7042(4) 0.5419(5) 0.089(2) Uani 0.5 1 d D U P A 2
S1 S 0.4476(6) 0.6855(3) 0.5461(4) 0.0577(13) Uani 0.5 1 d D U P A 1
P4 P 0.5854(9) 0.7172(7) 0.6256(9) 0.0405(10) Uani 0.5 1 d D U P A 2
P2 P 0.5959(9) 0.7199(7) 0.6375(9) 0.0405(10) Uani 0.5 1 d D U P A 1


_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
C31 C30 1.503(5) . ?
C31 C32 1.402(5) . ?
C31 C36 1.416(5) . ?
C30 C29 1.389(5) . ?
C30 C25 1.406(5) . ?
C32 C33 1.380(5) . ?
C32 C37 1.519(5) . ?
C26 C27 1.393(5) . ?
C26 C40 1.499(5) . ?
C26 C25 1.414(5) . ?
C36 C35 1.389(5) . ?
C36 C39 1.503(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C40 C41 1.406(5) . ?
C40 C45 1.401(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C34 C33 1.396(5) . ?
C34 C35 1.387(5) . ?
C34 C38 1.509(5) . ?
C29 H29 0.9500 . ?
C25 P4 1.866(6) . ?
C25 P2 1.866(6) . ?
C41 C42 1.392(5) . ?
C41 C46 1.501(6) . ?
C33 H33 0.9500 . ?
C45 C44 1.396(5) . ?
C45 C47 1.503(5) . ?
C43 C42 1.396(6) . ?
C43 C44 1.375(5) . ?
C43 C48 1.503(5) . ?
C35 H35 0.9500 . ?
C42 H42 0.9500 . ?
C2 C16 1.501(6) . ?
C2 C1 1.402(5) . ?
C2 C3 1.393(5) . ?
C44 H44 0.9500 . ?
C7 C8 1.398(6) . ?
C7 C6 1.505(5) . ?
C7 C12 1.405(6) . ?
C10 C9 1.381(6) . ?
C10 C11 1.396(6) . ?
C10 C15 1.511(6) . ?
C17 C16 1.393(6) . ?
C17 C18 1.401(6) . ?
C17 C22 1.501(5) . ?
C21 C16 1.411(5) . ?
C21 C20 1.386(6) . ?
C21 C24 1.497(6) . ?
C8 C9 1.389(6) . ?
C8 C14 1.511(6) . ?
C9 H9 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C6 C1 1.410(6) . ?
C6 C5 1.399(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(6) . ?
C1 P1 1.876(6) . ?
C1 P3 1.870(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.385(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 C13 1.513(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C19 C23 1.512(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C5 H5 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
P1 S1 2.112(6) . ?
P1 P2 2.187(6) . ?
P3 S2 2.109(6) . ?
P3 P4 2.183(6) . ?
S2 P4 2.129(6) . ?
S1 P2 2.125(6) . ?

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
C32 C31 C30 121.3(3) . . ?
C32 C31 C36 119.6(3) . . ?
C36 C31 C30 119.1(3) . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 C25 120.2(3) . . ?
C25 C30 C31 120.3(3) . . ?
C31 C32 C37 121.0(3) . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 C37 119.2(3) . . ?
C27 C26 C40 116.9(3) . . ?
C27 C26 C25 118.8(3) . . ?
C25 C26 C40 124.3(3) . . ?
C31 C36 C39 120.8(3) . . ?
C35 C36 C31 118.5(3) . . ?
C35 C36 C39 120.7(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C41 C40 C26 120.3(3) . . ?
C45 C40 C26 119.2(3) . . ?
C45 C40 C41 120.3(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C33 C34 C38 120.8(4) . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 C38 121.2(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C25 C26 119.4(3) . . ?
C30 C25 P4 110.5(7) . . ?
C30 C25 P2 113.2(7) . . ?
C26 C25 P4 130.0(7) . . ?
C26 C25 P2 126.4(7) . . ?
C40 C41 C46 121.1(3) . . ?
C42 C41 C40 118.8(4) . . ?
C42 C41 C46 120.1(3) . . ?
C32 C33 C34 121.7(4) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C40 C45 C47 121.3(3) . . ?
C44 C45 C40 118.4(3) . . ?
C44 C45 C47 120.3(4) . . ?
C42 C43 C48 120.1(4) . . ?
C44 C43 C42 117.8(3) . . ?
C44 C43 C48 122.0(4) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.4(3) . . ?
C34 C35 H35 118.8 . . ?
C41 C42 C43 121.9(3) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C1 C2 C16 121.5(3) . . ?
C3 C2 C16 118.3(3) . . ?
C3 C2 C1 120.2(4) . . ?
C45 C44 H44 118.6 . . ?
C43 C44 C45 122.7(4) . . ?
C43 C44 H44 118.6 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 C6 119.3(3) . . ?
C9 C10 C11 117.8(4) . . ?
C9 C10 C15 120.9(4) . . ?
C11 C10 C15 121.3(4) . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 C22 122.1(4) . . ?
C18 C17 C22 119.0(4) . . ?
C16 C21 C24 121.1(4) . . ?
C20 C21 C16 118.3(4) . . ?
C20 C21 C24 120.5(4) . . ?
C17 C16 C2 121.1(3) . . ?
C17 C16 C21 120.5(4) . . ?
C21 C16 C2 118.4(4) . . ?
C7 C8 C14 121.5(4) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 C14 118.8(4) . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 C6 C7 125.5(3) . . ?
C5 C6 C7 115.5(4) . . ?
C5 C6 C1 118.9(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 P1 110.8(7) . . ?
C2 C1 P3 112.0(7) . . ?
C6 C1 P1 129.8(7) . . ?
C6 C1 P3 128.6(7) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
C10 C11 H11 118.7 . . ?
C12 C11 C10 122.5(4) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C13 121.0(4) . . ?
C11 C12 C7 118.6(4) . . ?
C11 C12 C13 120.4(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C18 C19 C23 119.5(5) . . ?
C20 C19 C18 118.5(4) . . ?
C20 C19 C23 122.0(4) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 P1 S1 101.7(4) . . ?
C1 P1 P2 105.6(7) . . ?
S1 P1 P2 59.2(2) . . ?
C1 P3 S2 101.9(5) . . ?
C1 P3 P4 106.2(6) . . ?
S2 P3 P4 59.4(2) . . ?
P3 S2 P4 62.0(2) . . ?
P1 S1 P2 62.2(2) . . ?
C25 P4 P3 105.4(7) . . ?
C25 P4 S2 102.5(4) . . ?
S2 P4 P3 58.5(2) . . ?
C25 P2 P1 105.6(6) . . ?
C25 P2 S1 102.7(4) . . ?
S1 P2 P1 58.7(2) . . ?

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
C31 C30 C29 C28 -176.0(3) . . . . ?
C31 C30 C25 C26 174.8(3) . . . . ?
C31 C30 C25 P4 -0.9(5) . . . . ?
C31 C30 C25 P2 5.2(5) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C31 C36 C35 C34 -1.1(5) . . . . ?
C30 C31 C32 C33 -174.5(3) . . . . ?
C30 C31 C32 C37 7.6(5) . . . . ?
C30 C31 C36 C35 175.1(3) . . . . ?
C30 C31 C36 C39 -3.6(5) . . . . ?
C30 C25 P4 P3 -153.6(7) . . . . ?
C30 C25 P4 S2 -93.2(8) . . . . ?
C30 C25 P2 P1 -142.9(7) . . . . ?
C30 C25 P2 S1 -82.3(8) . . . . ?
C32 C31 C30 C29 -83.8(4) . . . . ?
C32 C31 C30 C25 98.5(4) . . . . ?
C32 C31 C36 C35 -2.7(5) . . . . ?
C32 C31 C36 C39 178.6(3) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C26 C40 C41 C42 -173.7(3) . . . . ?
C26 C40 C41 C46 7.2(5) . . . . ?
C26 C40 C45 C44 173.8(3) . . . . ?
C26 C40 C45 C47 -5.9(5) . . . . ?
C26 C25 P4 P3 31.2(8) . . . . ?
C26 C25 P4 S2 91.6(8) . . . . ?
C26 C25 P2 P1 48.4(8) . . . . ?
C26 C25 P2 S1 109.0(8) . . . . ?
C36 C31 C30 C29 98.4(4) . . . . ?
C36 C31 C30 C25 -79.3(4) . . . . ?
C36 C31 C32 C33 3.3(5) . . . . ?
C36 C31 C32 C37 -174.7(3) . . . . ?
C27 C26 C40 C41 80.4(4) . . . . ?
C27 C26 C40 C45 -93.6(4) . . . . ?
C27 C26 C25 C30 2.0(5) . . . . ?
C27 C26 C25 P4 176.8(4) . . . . ?
C27 C26 C25 P2 170.1(4) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C40 C26 C27 C28 177.3(3) . . . . ?
C40 C26 C25 C30 -175.2(3) . . . . ?
C40 C26 C25 P4 -0.4(6) . . . . ?
C40 C26 C25 P2 -7.1(6) . . . . ?
C40 C41 C42 C43 0.7(5) . . . . ?
C40 C45 C44 C43 -0.7(5) . . . . ?
C29 C30 C25 C26 -2.9(5) . . . . ?
C29 C30 C25 P4 -178.6(4) . . . . ?
C29 C30 C25 P2 -172.5(4) . . . . ?
C25 C30 C29 C28 1.7(5) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C25 C26 C40 C41 -102.4(4) . . . . ?
C25 C26 C40 C45 83.7(4) . . . . ?
C41 C40 C45 C44 -0.1(5) . . . . ?
C41 C40 C45 C47 -179.8(3) . . . . ?
C33 C34 C35 C36 4.2(5) . . . . ?
C45 C40 C41 C42 0.2(5) . . . . ?
C45 C40 C41 C46 -178.9(3) . . . . ?
C35 C34 C33 C32 -3.6(5) . . . . ?
C42 C43 C44 C45 1.5(5) . . . . ?
C2 C1 P1 S1 -109.4(7) . . . . ?
C2 C1 P1 P2 -170.4(7) . . . . ?
C2 C1 P3 S2 -98.4(7) . . . . ?
C2 C1 P3 P4 -159.7(7) . . . . ?
C2 C3 C4 C5 1.7(7) . . . . ?
C44 C43 C42 C41 -1.5(5) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C6 C1 C2 -172.7(4) . . . . ?
C7 C6 C1 P1 11.6(8) . . . . ?
C7 C6 C1 P3 3.4(7) . . . . ?
C7 C6 C5 C4 176.3(5) . . . . ?
C10 C11 C12 C7 -0.2(6) . . . . ?
C10 C11 C12 C13 179.4(4) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C17 C18 C19 C23 179.4(4) . . . . ?
C21 C20 C19 C18 1.1(6) . . . . ?
C21 C20 C19 C23 -179.5(4) . . . . ?
C16 C2 C1 C6 173.4(4) . . . . ?
C16 C2 C1 P1 -10.1(6) . . . . ?
C16 C2 C1 P3 -3.3(6) . . . . ?
C16 C2 C3 C4 -175.9(4) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C16 C21 C20 C19 0.1(6) . . . . ?
C8 C7 C6 C1 -109.5(5) . . . . ?
C8 C7 C6 C5 74.5(5) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
C8 C7 C12 C13 179.3(4) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C39 C36 C35 C34 177.6(3) . . . . ?
C6 C7 C8 C9 -174.0(4) . . . . ?
C6 C7 C8 C14 8.7(6) . . . . ?
C6 C7 C12 C11 174.4(3) . . . . ?
C6 C7 C12 C13 -5.2(6) . . . . ?
C6 C1 P1 S1 66.6(10) . . . . ?
C6 C1 P1 P2 5.6(10) . . . . ?
C6 C1 P3 S2 85.3(9) . . . . ?
C6 C1 P3 P4 24.0(10) . . . . ?
C18 C17 C16 C2 -179.7(3) . . . . ?
C18 C17 C16 C21 1.3(5) . . . . ?
C1 C2 C16 C17 102.8(4) . . . . ?
C1 C2 C16 C21 -78.2(5) . . . . ?
C1 C2 C3 C4 1.4(6) . . . . ?
C1 C6 C5 C4 0.0(7) . . . . ?
C38 C34 C33 C32 176.7(3) . . . . ?
C38 C34 C35 C36 -176.1(3) . . . . ?
C37 C32 C33 C34 177.9(3) . . . . ?
C20 C21 C16 C2 179.6(3) . . . . ?
C20 C21 C16 C17 -1.4(5) . . . . ?
C11 C10 C9 C8 -0.8(6) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
C12 C7 C8 C14 -176.0(4) . . . . ?
C12 C7 C6 C1 75.1(5) . . . . ?
C12 C7 C6 C5 -100.9(5) . . . . ?
C3 C2 C16 C17 -79.8(5) . . . . ?
C3 C2 C16 C21 99.2(4) . . . . ?
C3 C2 C1 C6 -3.8(6) . . . . ?
C3 C2 C1 P1 172.6(4) . . . . ?
C3 C2 C1 P3 179.5(4) . . . . ?
C3 C4 C5 C6 -2.5(8) . . . . ?
C22 C17 C16 C2 -0.6(5) . . . . ?
C22 C17 C16 C21 -179.6(3) . . . . ?
C22 C17 C18 C19 -179.1(4) . . . . ?
C47 C45 C44 C43 178.9(3) . . . . ?
C24 C21 C16 C2 -0.2(5) . . . . ?
C24 C21 C16 C17 178.7(3) . . . . ?
C24 C21 C20 C19 -180.0(4) . . . . ?
C48 C43 C42 C41 179.3(3) . . . . ?
C48 C43 C44 C45 -179.3(3) . . . . ?
C46 C41 C42 C43 179.8(4) . . . . ?
C5 C6 C1 C2 3.1(6) . . . . ?
C5 C6 C1 P1 -172.6(5) . . . . ?
C5 C6 C1 P3 179.2(5) . . . . ?
C15 C10 C9 C8 177.5(4) . . . . ?
C15 C10 C11 C12 -177.1(4) . . . . ?
C14 C8 C9 C10 177.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ks1544
_database_code_depnum_ccdc_archive 'CCDC 2174942'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 P2 Se'
_chemical_formula_sum            'C48 H50 P2 Se'
_chemical_formula_weight         767.78
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8943(14)
_cell_length_b                   20.007(3)
_cell_length_c                   16.3852(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.913(8)
_cell_angle_gamma                90
_cell_volume                     3998.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9434
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.27
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 234 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.788
_reflns_d_resolution_low         15.501
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                3523
_reflns_number_total             7449
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      0.793
_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)+(0.0548P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1136
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C27(H27), C29(H29), C34(H34), C37(H37), C10(H10), C19(H19),
 C46(H46), C43(H43), C5(H5), C13(H13), C22(H22), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C36(H36A,H36B,H36C), C42(H42A,H42B,
 H42C), C33(H33A,H33B,H33C), C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C24(H24A,
 H24B,H24C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C),
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.42838(4) 0.68936(3) 0.53360(3) 0.06956(18) Uani 1 1 d . . . . .
P2 P 0.59235(8) 0.71771(5) 0.63113(7) 0.0426(3) Uani 1 1 d . . . . .
P1 P 0.44107(8) 0.74229(5) 0.65902(7) 0.0477(3) Uani 1 1 d . . . . .
C26 C 0.6818(3) 0.78121(17) 0.5221(2) 0.0368(9) Uani 1 1 d . . . . .
C31 C 0.6983(3) 0.71054(17) 0.4995(2) 0.0381(9) Uani 1 1 d . . . . .
C32 C 0.7841(3) 0.67283(18) 0.5561(2) 0.0399(9) Uani 1 1 d . . . . .
C30 C 0.6211(3) 0.86183(18) 0.6081(2) 0.0371(9) Uani 1 1 d . . . . .
C38 C 0.6287(3) 0.68068(18) 0.4248(2) 0.0386(9) Uani 1 1 d . . . . .
C28 C 0.7117(3) 0.89892(19) 0.5084(2) 0.0466(10) Uani 1 1 d . . . . .
H28 H 0.738299 0.933527 0.482862 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2325(3) 0.72998(18) 0.6907(2) 0.0415(9) Uani 1 1 d . . . . .
C25 C 0.6287(2) 0.79519(18) 0.5834(2) 0.0367(9) Uani 1 1 d . . . . .
C40 C 0.5750(3) 0.88266(17) 0.6772(2) 0.0384(9) Uani 1 1 d . . . . .
C6 C 0.3084(3) 0.67262(19) 0.7276(2) 0.0438(10) Uani 1 1 d . . . . .
C27 C 0.7206(3) 0.83315(19) 0.4851(2) 0.0438(10) Uani 1 1 d . . . . .
H27 H 0.753522 0.823883 0.443520 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6628(3) 0.91234(19) 0.5702(2) 0.0434(9) Uani 1 1 d . . . . .
H29 H 0.657889 0.956377 0.586762 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7213(3) 0.57397(19) 0.4667(3) 0.0449(10) Uani 1 1 d . . . . .
C34 C 0.7927(3) 0.60560(19) 0.5382(2) 0.0438(10) Uani 1 1 d . . . . .
H34 H 0.848833 0.580659 0.575868 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6409(3) 0.61372(19) 0.4105(2) 0.0440(10) Uani 1 1 d . . . . .
H37 H 0.593237 0.594197 0.360999 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1480(3) 0.72392(19) 0.6123(3) 0.0457(10) Uani 1 1 d . . . . .
C2 C 0.4881(3) 0.62031(19) 0.7671(2) 0.0461(10) Uani 1 1 d . . . . .
C41 C 0.4701(3) 0.91040(18) 0.6563(2) 0.0437(9) Uani 1 1 d . . . . .
C10 C 0.7924(3) 0.65148(19) 0.8516(2) 0.0462(10) Uani 1 1 d . . . . .
H10 H 0.840761 0.680558 0.889688 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6423(3) 0.88111(18) 0.7645(2) 0.0427(9) Uani 1 1 d . . . . .
C7 C 0.6076(3) 0.61655(19) 0.7778(2) 0.0435(10) Uani 1 1 d . . . . .
C44 C 0.4988(3) 0.93500(18) 0.8068(3) 0.0445(10) Uani 1 1 d . . . . .
C14 C 0.6481(3) 0.56750(19) 0.7350(3) 0.0471(10) Uani 1 1 d . . . . .
C19 C 0.0810(3) 0.7783(2) 0.5818(3) 0.0488(10) Uani 1 1 d . . . . .
H19 H 0.024885 0.774359 0.529391 0.059 Uiso 1 1 calc R U . . .
C1 C 0.4166(3) 0.67110(17) 0.7244(2) 0.0401(9) Uani 1 1 d . . . . .
C39 C 0.5424(3) 0.72155(19) 0.3581(2) 0.0494(10) Uani 1 1 d . . . . .
H39A H 0.498900 0.745702 0.385916 0.074 Uiso 1 1 calc R U . . .
H39B H 0.496028 0.692214 0.315301 0.074 Uiso 1 1 calc R U . . .
H39C H 0.577739 0.752541 0.330931 0.074 Uiso 1 1 calc R U . . .
C46 C 0.6025(3) 0.90677(18) 0.8273(2) 0.0452(10) Uani 1 1 d . . . . .
H46 H 0.646514 0.904991 0.884842 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2461(3) 0.7896(2) 0.7386(3) 0.0488(11) Uani 1 1 d . . . . .
C48 C 0.7558(3) 0.8518(2) 0.7882(2) 0.0523(11) Uani 1 1 d . . . . .
H48A H 0.791954 0.856548 0.849189 0.078 Uiso 1 1 calc R U . . .
H48B H 0.796982 0.875012 0.757565 0.078 Uiso 1 1 calc R U . . .
H48C H 0.750964 0.805336 0.773065 0.078 Uiso 1 1 calc R U . . .
C43 C 0.4345(3) 0.93554(18) 0.7215(3) 0.0462(10) Uani 1 1 d . . . . .
H43 H 0.364352 0.953499 0.706893 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8340(3) 0.6026(2) 0.8115(3) 0.0490(10) Uani 1 1 d . . . . .
C8 C 0.6812(3) 0.65861(19) 0.8369(2) 0.0441(10) Uani 1 1 d . . . . .
C36 C 0.7280(3) 0.50025(18) 0.4520(3) 0.0577(11) Uani 1 1 d . . . . .
H36A H 0.802850 0.485873 0.475207 0.087 Uiso 1 1 calc R U . . .
H36B H 0.701064 0.491121 0.391184 0.087 Uiso 1 1 calc R U . . .
H36C H 0.684276 0.476625 0.480093 0.087 Uiso 1 1 calc R U . . .
C42 C 0.3938(3) 0.9119(2) 0.5639(2) 0.0542(11) Uani 1 1 d . . . . .
H42A H 0.322752 0.927154 0.562686 0.081 Uiso 1 1 calc R U . . .
H42B H 0.387654 0.867719 0.539842 0.081 Uiso 1 1 calc R U . . .
H42C H 0.422691 0.941634 0.530683 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2725(3) 0.6206(2) 0.7689(3) 0.0525(11) Uani 1 1 d . . . . .
H5 H 0.200508 0.620619 0.769229 0.063 Uiso 1 1 calc R U . . .
C33 C 0.8627(3) 0.70325(18) 0.6364(2) 0.0493(10) Uani 1 1 d . . . . .
H33A H 0.880129 0.748040 0.624274 0.074 Uiso 1 1 calc R U . . .
H33B H 0.928639 0.677060 0.655024 0.074 Uiso 1 1 calc R U . . .
H33C H 0.829610 0.704059 0.681067 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1301(3) 0.66027(19) 0.5602(3) 0.0537(11) Uani 1 1 d . . . . .
H18A H 0.099183 0.626902 0.587568 0.081 Uiso 1 1 calc R U . . .
H18B H 0.199010 0.644645 0.556805 0.081 Uiso 1 1 calc R U . . .
H18C H 0.080870 0.668746 0.503163 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0933(3) 0.8385(2) 0.6258(3) 0.0545(11) Uani 1 1 d . . . . .
C13 C 0.7600(3) 0.56171(19) 0.7528(3) 0.0499(10) Uani 1 1 d . . . . .
H13 H 0.786474 0.529115 0.724187 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1767(3) 0.8431(2) 0.7041(3) 0.0554(11) Uani 1 1 d . . . . .
H22 H 0.186587 0.883117 0.734537 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4576(3) 0.9642(2) 0.8752(3) 0.0622(12) Uani 1 1 d . . . . .
H45A H 0.461331 0.930914 0.918254 0.093 Uiso 1 1 calc R U . . .
H45B H 0.383026 0.978434 0.849406 0.093 Uiso 1 1 calc R U . . .
H45C H 0.502215 1.001771 0.901452 0.093 Uiso 1 1 calc R U . . .
C24 C 0.3353(3) 0.7964(2) 0.8249(3) 0.0562(11) Uani 1 1 d . . . . .
H24A H 0.404095 0.804736 0.815992 0.084 Uiso 1 1 calc R U . . .
H24B H 0.340081 0.755782 0.857193 0.084 Uiso 1 1 calc R U . . .
H24C H 0.318183 0.832891 0.856378 0.084 Uiso 1 1 calc R U . . .
C12 C 0.9558(3) 0.5936(2) 0.8312(3) 0.0624(12) Uani 1 1 d . . . . .
H12A H 0.982489 0.561233 0.876416 0.094 Uiso 1 1 calc R U . . .
H12B H 0.992313 0.635477 0.849226 0.094 Uiso 1 1 calc R U . . .
H12C H 0.970206 0.578251 0.780339 0.094 Uiso 1 1 calc R U . . .
C9 C 0.6414(3) 0.7122(2) 0.8846(3) 0.0635(12) Uani 1 1 d . . . . .
H9A H 0.702211 0.729116 0.931100 0.095 Uiso 1 1 calc R U . . .
H9B H 0.587839 0.693660 0.907375 0.095 Uiso 1 1 calc R U . . .
H9C H 0.608941 0.748020 0.845667 0.095 Uiso 1 1 calc R U . . .
C3 C 0.4480(3) 0.5705(2) 0.8088(3) 0.0596(12) Uani 1 1 d . . . . .
H3 H 0.495148 0.536634 0.837503 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0202(3) 0.8972(2) 0.5885(3) 0.0806(16) Uani 1 1 d . . . . .
H21A H -0.016707 0.911059 0.627967 0.121 Uiso 1 1 calc R U . . .
H21B H -0.033027 0.884492 0.534619 0.121 Uiso 1 1 calc R U . . .
H21C H 0.063682 0.933497 0.579034 0.121 Uiso 1 1 calc R U . . .
C4 C 0.3412(3) 0.5699(2) 0.8088(3) 0.0625(12) Uani 1 1 d . . . . .
H4 H 0.316135 0.535422 0.835626 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5717(3) 0.5230(2) 0.6679(3) 0.0715(14) Uani 1 1 d . . . . .
H15A H 0.538612 0.491111 0.695611 0.107 Uiso 1 1 calc R U . . .
H15B H 0.612180 0.499942 0.636671 0.107 Uiso 1 1 calc R U . . .
H15C H 0.515520 0.549753 0.628639 0.107 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
Se1 P2 2.2705(11) . ?
Se1 P1 2.2701(13) . ?
P2 P1 2.1985(14) . ?
P2 C25 1.863(4) . ?
P1 C1 1.869(4) . ?
C26 C31 1.495(5) . ?
C26 C25 1.414(5) . ?
C26 C27 1.377(5) . ?
C31 C32 1.411(5) . ?
C31 C38 1.396(5) . ?
C32 C34 1.389(5) . ?
C32 C33 1.504(5) . ?
C30 C25 1.406(5) . ?
C30 C40 1.498(5) . ?
C30 C29 1.383(5) . ?
C38 C37 1.378(5) . ?
C38 C39 1.521(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.385(5) . ?
C28 C29 1.382(5) . ?
C16 C6 1.502(5) . ?
C16 C17 1.395(5) . ?
C16 C23 1.407(5) . ?
C40 C41 1.398(5) . ?
C40 C47 1.413(5) . ?
C6 C1 1.413(5) . ?
C6 C5 1.400(5) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C35 C34 1.386(5) . ?
C35 C37 1.391(5) . ?
C35 C36 1.501(5) . ?
C34 H34 0.9300 . ?
C37 H37 0.9300 . ?
C17 C19 1.378(5) . ?
C17 C18 1.509(5) . ?
C2 C7 1.495(5) . ?
C2 C1 1.398(5) . ?
C2 C3 1.398(5) . ?
C41 C43 1.386(5) . ?
C41 C42 1.514(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(5) . ?
C10 C8 1.383(5) . ?
C47 C46 1.389(5) . ?
C47 C48 1.506(5) . ?
C7 C14 1.402(5) . ?
C7 C8 1.397(5) . ?
C44 C46 1.388(5) . ?
C44 C43 1.375(5) . ?
C44 C45 1.505(5) . ?
C14 C13 1.381(5) . ?
C14 C15 1.506(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(5) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C46 H46 0.9300 . ?
C23 C22 1.393(5) . ?
C23 C24 1.511(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C43 H43 0.9300 . ?
C11 C13 1.382(5) . ?
C11 C12 1.509(5) . ?
C8 C9 1.512(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.366(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 C22 1.384(5) . ?
C20 C21 1.506(5) . ?
C13 H13 0.9300 . ?
C22 H22 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.378(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C4 H4 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
P1 Se1 P2 57.92(4) . . ?
P1 P2 Se1 61.03(4) . . ?
C25 P2 Se1 102.46(10) . . ?
C25 P2 P1 105.19(11) . . ?
P2 P1 Se1 61.05(4) . . ?
C1 P1 Se1 100.78(12) . . ?
C1 P1 P2 105.93(12) . . ?
C25 C26 C31 120.3(3) . . ?
C27 C26 C31 120.2(3) . . ?
C27 C26 C25 119.5(3) . . ?
C32 C31 C26 119.2(3) . . ?
C38 C31 C26 121.3(3) . . ?
C38 C31 C32 119.5(3) . . ?
C31 C32 C33 121.4(3) . . ?
C34 C32 C31 118.5(3) . . ?
C34 C32 C33 120.0(3) . . ?
C25 C30 C40 124.3(3) . . ?
C29 C30 C25 119.3(3) . . ?
C29 C30 C40 116.3(3) . . ?
C31 C38 C39 120.8(3) . . ?
C37 C38 C31 119.3(3) . . ?
C37 C38 C39 119.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 119.0(4) . . ?
C17 C16 C6 121.1(3) . . ?
C17 C16 C23 120.4(4) . . ?
C23 C16 C6 118.4(3) . . ?
C26 C25 P2 112.3(3) . . ?
C30 C25 P2 128.1(3) . . ?
C30 C25 C26 119.2(3) . . ?
C41 C40 C30 120.9(3) . . ?
C41 C40 C47 119.0(3) . . ?
C47 C40 C30 119.7(3) . . ?
C1 C6 C16 121.6(3) . . ?
C5 C6 C16 119.2(3) . . ?
C5 C6 C1 119.2(3) . . ?
C26 C27 C28 121.4(4) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C30 C29 H29 119.2 . . ?
C28 C29 C30 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
C34 C35 C37 116.5(3) . . ?
C34 C35 C36 121.8(3) . . ?
C37 C35 C36 121.6(3) . . ?
C32 C34 H34 118.5 . . ?
C35 C34 C32 123.0(3) . . ?
C35 C34 H34 118.5 . . ?
C38 C37 C35 123.0(3) . . ?
C38 C37 H37 118.5 . . ?
C35 C37 H37 118.5 . . ?
C16 C17 C18 121.7(3) . . ?
C19 C17 C16 118.4(4) . . ?
C19 C17 C18 119.9(4) . . ?
C1 C2 C7 125.6(3) . . ?
C1 C2 C3 118.3(3) . . ?
C3 C2 C7 115.9(3) . . ?
C40 C41 C42 121.1(3) . . ?
C43 C41 C40 119.3(3) . . ?
C43 C41 C42 119.6(3) . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C8 122.1(4) . . ?
C8 C10 H10 118.9 . . ?
C40 C47 C48 119.8(3) . . ?
C46 C47 C40 119.3(3) . . ?
C46 C47 C48 121.0(3) . . ?
C14 C7 C2 120.9(3) . . ?
C8 C7 C2 119.6(3) . . ?
C8 C7 C14 119.3(3) . . ?
C46 C44 C45 121.5(4) . . ?
C43 C44 C46 117.8(4) . . ?
C43 C44 C45 120.8(4) . . ?
C7 C14 C15 121.1(3) . . ?
C13 C14 C7 119.1(4) . . ?
C13 C14 C15 119.7(4) . . ?
C17 C19 H19 118.5 . . ?
C17 C19 C20 123.0(4) . . ?
C20 C19 H19 118.5 . . ?
C6 C1 P1 110.9(3) . . ?
C2 C1 P1 129.4(3) . . ?
C2 C1 C6 119.7(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C47 C46 H46 119.0 . . ?
C44 C46 C47 121.9(3) . . ?
C44 C46 H46 119.0 . . ?
C16 C23 C24 121.2(4) . . ?
C22 C23 C16 118.5(4) . . ?
C22 C23 C24 120.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C43 H43 118.7 . . ?
C44 C43 C41 122.7(3) . . ?
C44 C43 H43 118.7 . . ?
C10 C11 C13 117.6(3) . . ?
C10 C11 C12 121.4(4) . . ?
C13 C11 C12 120.9(4) . . ?
C10 C8 C7 119.5(4) . . ?
C10 C8 C9 119.3(3) . . ?
C7 C8 C9 121.2(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 C21 121.0(4) . . ?
C22 C20 C19 117.6(4) . . ?
C22 C20 C21 121.4(4) . . ?
C14 C13 C11 122.4(4) . . ?
C14 C13 H13 118.8 . . ?
C11 C13 H13 118.8 . . ?
C23 C22 H22 119.0 . . ?
C20 C22 C23 122.0(4) . . ?
C20 C22 H22 119.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P2 C25 C26 -85.2(2) . . . . ?
Se1 P2 C25 C30 102.8(3) . . . . ?
Se1 P1 C1 C6 -102.2(2) . . . . ?
Se1 P1 C1 C2 77.7(4) . . . . ?
P2 P1 C1 C6 -165.0(2) . . . . ?
P2 P1 C1 C2 14.9(4) . . . . ?
P1 P2 C25 C26 -148.2(2) . . . . ?
P1 P2 C25 C30 39.8(3) . . . . ?
C26 C31 C32 C34 174.4(3) . . . . ?
C26 C31 C32 C33 -3.2(5) . . . . ?
C26 C31 C38 C37 -174.1(3) . . . . ?
C26 C31 C38 C39 7.8(5) . . . . ?
C31 C26 C25 P2 2.7(4) . . . . ?
C31 C26 C25 C30 175.5(3) . . . . ?
C31 C26 C27 C28 -176.4(3) . . . . ?
C31 C32 C34 C35 0.6(6) . . . . ?
C31 C38 C37 C35 -1.1(5) . . . . ?
C32 C31 C38 C37 4.0(5) . . . . ?
C32 C31 C38 C39 -174.1(3) . . . . ?
C30 C40 C41 C43 -173.2(3) . . . . ?
C30 C40 C41 C42 8.3(5) . . . . ?
C30 C40 C47 C46 173.6(3) . . . . ?
C30 C40 C47 C48 -6.4(5) . . . . ?
C38 C31 C32 C34 -3.8(5) . . . . ?
C38 C31 C32 C33 178.7(3) . . . . ?
C16 C6 C1 P1 -6.6(4) . . . . ?
C16 C6 C1 C2 173.5(3) . . . . ?
C16 C6 C5 C4 -175.2(4) . . . . ?
C16 C17 C19 C20 -0.4(6) . . . . ?
C16 C23 C22 C20 1.9(6) . . . . ?
C25 C26 C31 C32 -78.5(4) . . . . ?
C25 C26 C31 C38 99.6(4) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C25 C30 C40 C41 -103.7(4) . . . . ?
C25 C30 C40 C47 83.2(4) . . . . ?
C25 C30 C29 C28 0.1(5) . . . . ?
C40 C30 C25 P2 -3.4(5) . . . . ?
C40 C30 C25 C26 -174.9(3) . . . . ?
C40 C30 C29 C28 177.2(3) . . . . ?
C40 C41 C43 C44 0.6(6) . . . . ?
C40 C47 C46 C44 -1.1(6) . . . . ?
C6 C16 C17 C19 180.0(3) . . . . ?
C6 C16 C17 C18 -1.1(5) . . . . ?
C6 C16 C23 C22 179.2(3) . . . . ?
C6 C16 C23 C24 0.4(5) . . . . ?
C6 C5 C4 C3 0.6(7) . . . . ?
C27 C26 C31 C32 99.8(4) . . . . ?
C27 C26 C31 C38 -82.0(4) . . . . ?
C27 C26 C25 P2 -175.7(3) . . . . ?
C27 C26 C25 C30 -2.9(5) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C29 C30 C25 P2 173.4(3) . . . . ?
C29 C30 C25 C26 1.9(5) . . . . ?
C29 C30 C40 C41 79.4(4) . . . . ?
C29 C30 C40 C47 -93.7(4) . . . . ?
C29 C28 C27 C26 0.0(5) . . . . ?
C34 C35 C37 C38 -2.0(6) . . . . ?
C37 C35 C34 C32 2.2(6) . . . . ?
C17 C16 C6 C1 104.2(4) . . . . ?
C17 C16 C6 C5 -78.2(5) . . . . ?
C17 C16 C23 C22 -2.9(5) . . . . ?
C17 C16 C23 C24 178.3(3) . . . . ?
C17 C19 C20 C22 -0.6(6) . . . . ?
C17 C19 C20 C21 178.1(4) . . . . ?
C2 C7 C14 C13 -174.0(4) . . . . ?
C2 C7 C14 C15 8.3(6) . . . . ?
C2 C7 C8 C10 175.0(3) . . . . ?
C2 C7 C8 C9 -5.5(5) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C41 C40 C47 C46 0.4(5) . . . . ?
C41 C40 C47 C48 -179.6(3) . . . . ?
C10 C11 C13 C14 -1.4(6) . . . . ?
C47 C40 C41 C43 -0.1(5) . . . . ?
C47 C40 C41 C42 -178.6(3) . . . . ?
C7 C2 C1 P1 7.4(6) . . . . ?
C7 C2 C1 C6 -172.6(4) . . . . ?
C7 C2 C3 C4 176.1(4) . . . . ?
C7 C14 C13 C11 0.0(6) . . . . ?
C14 C7 C8 C10 0.5(5) . . . . ?
C14 C7 C8 C9 180.0(4) . . . . ?
C19 C20 C22 C23 -0.2(6) . . . . ?
C1 C6 C5 C4 2.4(6) . . . . ?
C1 C2 C7 C14 -111.1(5) . . . . ?
C1 C2 C7 C8 74.5(5) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C39 C38 C37 C35 177.0(3) . . . . ?
C46 C44 C43 C41 -1.3(6) . . . . ?
C23 C16 C6 C1 -77.9(5) . . . . ?
C23 C16 C6 C5 99.7(4) . . . . ?
C23 C16 C17 C19 2.1(5) . . . . ?
C23 C16 C17 C18 -178.9(3) . . . . ?
C48 C47 C46 C44 178.9(3) . . . . ?
C43 C44 C46 C47 1.5(6) . . . . ?
C11 C10 C8 C7 -1.9(6) . . . . ?
C11 C10 C8 C9 178.6(4) . . . . ?
C8 C10 C11 C13 2.3(6) . . . . ?
C8 C10 C11 C12 -177.3(4) . . . . ?
C8 C7 C14 C13 0.4(6) . . . . ?
C8 C7 C14 C15 -177.3(4) . . . . ?
C36 C35 C34 C32 -176.0(4) . . . . ?
C36 C35 C37 C38 176.2(4) . . . . ?
C42 C41 C43 C44 179.1(3) . . . . ?
C5 C6 C1 P1 175.8(3) . . . . ?
C5 C6 C1 C2 -4.1(5) . . . . ?
C33 C32 C34 C35 178.2(3) . . . . ?
C18 C17 C19 C20 -179.3(4) . . . . ?
C45 C44 C46 C47 -178.5(4) . . . . ?
C45 C44 C43 C41 178.7(4) . . . . ?
C24 C23 C22 C20 -179.2(4) . . . . ?
C12 C11 C13 C14 178.2(4) . . . . ?
C3 C2 C7 C14 73.3(5) . . . . ?
C3 C2 C7 C8 -101.1(4) . . . . ?
C3 C2 C1 P1 -177.1(3) . . . . ?
C3 C2 C1 C6 2.8(5) . . . . ?
C21 C20 C22 C23 -178.9(4) . . . . ?
C15 C14 C13 C11 177.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_ax2261_0m
_database_code_depnum_ccdc_archive 'CCDC 2174943'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H74 P2 Se, 3(C6 H6)'
_chemical_formula_sum            'C78 H92 P2 Se'
_chemical_formula_weight         1170.41
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   21.8358(15)
_cell_length_b                   12.9906(9)
_cell_length_c                   23.4455(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.1150(10)
_cell_angle_gamma                90
_cell_volume                     6624.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48049
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      28.706
_cell_measurement_theta_min      1.744
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'APEX2, SADABS was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.706
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6057
_reflns_number_total             8547
_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       'APEX2, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'APEX2, Bruker'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8547
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.037
_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)+(0.0421P)²+11.2084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1319
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C1 \\sim P2-C1
 with sigma of 0.002
3. Others
 Fixed Sof: Se1(0.5) P2(0.5) P1(0.5)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C28(H28), C25(H25)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C11(H11), C9(H9), C10(H10), C21(H21), C23(H23),
 C22(H22), C37(H37), C39(H39), C38(H38), C34(H34), C36(H36), C31(H31), C35(H35),
  C33(H33), C32(H32)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C15(H15A,H15B,
 H15C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.53302(3) 0.15249(3) 0.25188(2) 0.04648(15) Uani 0.5 1 d . . P . .
C6 C 0.52787(8) 0.22996(13) 0.39734(7) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.49634(8) 0.29042(13) 0.35357(7) 0.0199(3) Uani 1 1 d D . . . .
C2 C 0.44182(8) 0.34076(13) 0.36528(7) 0.0222(4) Uani 1 1 d . . . . .
C19 C 0.40890(9) 0.41968(14) 0.32702(8) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.59914(9) 0.08024(14) 0.38086(8) 0.0253(4) Uani 1 1 d . . . . .
C7 C 0.59121(8) 0.18559(14) 0.39327(7) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.50257(9) 0.21614(14) 0.44935(8) 0.0271(4) Uani 1 1 d . . . . .
H5 H 0.523730 0.175302 0.478387 0.033 Uiso 1 1 calc R U . . .
C4 C 0.44725(10) 0.26097(15) 0.45919(8) 0.0304(4) Uani 1 1 d . . . . .
H4 H 0.429512 0.248731 0.494120 0.036 Uiso 1 1 calc R U . . .
C3 C 0.41789(9) 0.32367(15) 0.41792(8) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.380450 0.356139 0.425394 0.034 Uiso 1 1 calc R U . . .
C24 C 0.43318(10) 0.52014(15) 0.32662(8) 0.0310(4) Uani 1 1 d . . . . .
C20 C 0.35133(9) 0.39668(16) 0.29803(8) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.54490(9) 0.00798(15) 0.36913(8) 0.0287(4) Uani 1 1 d . . . . .
H16 H 0.507836 0.050846 0.357527 0.034 Uiso 1 1 calc R U . . .
C8 C 0.64247(9) 0.24943(15) 0.40733(8) 0.0297(4) Uani 1 1 d . . . . .
C11 C 0.65902(10) 0.04247(16) 0.38156(9) 0.0346(5) Uani 1 1 d . . . . .
H11 H 0.665241 -0.027880 0.372633 0.041 Uiso 1 1 calc R U . . .
C13 C 0.63586(10) 0.36269(16) 0.42265(10) 0.0347(5) Uani 1 1 d . . . . .
H13 H 0.591064 0.379973 0.418102 0.042 Uiso 1 1 calc R U . . .
C9 C 0.70120(10) 0.20705(17) 0.40804(9) 0.0372(5) Uani 1 1 d . . . . .
H9 H 0.736078 0.249329 0.417714 0.045 Uiso 1 1 calc R U . . .
C28 C 0.32308(10) 0.28967(18) 0.29990(10) 0.0384(5) Uani 1 1 d . . . . .
H28 H 0.355451 0.242027 0.317436 0.046 Uiso 1 1 calc R U . . .
C10 C 0.70950(10) 0.10493(18) 0.39494(10) 0.0393(5) Uani 1 1 d . . . . .
H10 H 0.749845 0.077488 0.395096 0.047 Uiso 1 1 calc R U . . .
C21 C 0.31923(10) 0.47535(19) 0.26793(10) 0.0423(5) Uani 1 1 d . . . . .
H21 H 0.280287 0.461131 0.248115 0.051 Uiso 1 1 calc R U . . .
C23 C 0.39932(11) 0.59558(17) 0.29553(10) 0.0411(5) Uani 1 1 d . . . . .
H23 H 0.415197 0.663549 0.294297 0.049 Uiso 1 1 calc R U . . .
C25 C 0.49298(11) 0.54848(16) 0.36190(10) 0.0387(5) Uani 1 1 d . . . . .
H25 H 0.520150 0.486408 0.363246 0.046 Uiso 1 1 calc R U . . .
C29 C 0.30146(11) 0.2478(2) 0.24052(10) 0.0445(6) Uani 1 1 d . . . . .
H29A H 0.287868 0.176320 0.243949 0.067 Uiso 1 1 calc R U . . .
H29B H 0.335460 0.250505 0.215955 0.067 Uiso 1 1 calc R U . . .
H29C H 0.267186 0.289662 0.223600 0.067 Uiso 1 1 calc R U . . .
C18 C 0.53196(11) -0.05238(18) 0.42281(10) 0.0409(5) Uani 1 1 d . . . . .
H18A H 0.567737 -0.094928 0.435271 0.061 Uiso 1 1 calc R U . . .
H18B H 0.496004 -0.096669 0.414134 0.061 Uiso 1 1 calc R U . . .
H18C H 0.523854 -0.004190 0.453408 0.061 Uiso 1 1 calc R U . . .
C22 C 0.34311(12) 0.57324(19) 0.26650(11) 0.0472(6) Uani 1 1 d . . . . .
H22 H 0.320800 0.625698 0.245443 0.057 Uiso 1 1 calc R U . . .
C17 C 0.55317(13) -0.06839(19) 0.32062(11) 0.0504(6) Uani 1 1 d . . . . .
H17A H 0.564535 -0.030929 0.286851 0.076 Uiso 1 1 calc R U . . .
H17B H 0.514547 -0.105499 0.311015 0.076 Uiso 1 1 calc R U . . .
H17C H 0.585701 -0.117592 0.332969 0.076 Uiso 1 1 calc R U . . .
C37 C 0.35765(12) -0.1194(2) 0.33095(12) 0.0538(7) Uani 1 1 d . . . . .
H37 H 0.355704 -0.153816 0.295087 0.065 Uiso 1 1 calc R U . . .
C39 C 0.35657(11) -0.1253(2) 0.43214(12) 0.0496(6) Uani 1 1 d . . . . .
H39 H 0.353701 -0.163505 0.466337 0.059 Uiso 1 1 calc R U . . .
C15 C 0.66825(15) 0.43287(19) 0.38294(11) 0.0539(7) Uani 1 1 d . . . . .
H15A H 0.660599 0.504879 0.392543 0.081 Uiso 1 1 calc R U . . .
H15B H 0.652449 0.419615 0.343182 0.081 Uiso 1 1 calc R U . . .
H15C H 0.712565 0.419300 0.387534 0.081 Uiso 1 1 calc R U . . .
C38 C 0.35405(12) -0.1747(2) 0.38035(13) 0.0519(7) Uani 1 1 d . . . . .
H38 H 0.349795 -0.247462 0.378666 0.062 Uiso 1 1 calc R U . . .
C34 C 0.36325(13) -0.0202(2) 0.43440(12) 0.0565(7) Uani 1 1 d . . . . .
H34 H 0.365337 0.014187 0.470272 0.068 Uiso 1 1 calc R U . . .
C14 C 0.65932(15) 0.3837(2) 0.48475(10) 0.0570(7) Uani 1 1 d . . . . .
H14A H 0.703666 0.370661 0.490012 0.085 Uiso 1 1 calc R U . . .
H14B H 0.638164 0.338409 0.510024 0.085 Uiso 1 1 calc R U . . .
H14C H 0.651218 0.455706 0.494121 0.085 Uiso 1 1 calc R U . . .
C36 C 0.36408(13) -0.0143(2) 0.33323(13) 0.0585(7) Uani 1 1 d . . . . .
H36 H 0.366547 0.024113 0.299019 0.070 Uiso 1 1 calc R U . . .
C31 C 0.29884(13) 0.3014(2) 0.52731(12) 0.0560(7) Uani 1 1 d . . . . .
H31 H 0.333043 0.336690 0.546036 0.067 Uiso 1 1 calc R U . . .
C35 C 0.36692(14) 0.0351(2) 0.38507(14) 0.0622(8) Uani 1 1 d . . . . .
H35 H 0.371449 0.107774 0.386804 0.075 Uiso 1 1 calc R U . . .
C30 C 0.26936(13) 0.2887(3) 0.33808(12) 0.0626(8) Uani 1 1 d . . . . .
H30A H 0.236430 0.333613 0.321391 0.094 Uiso 1 1 calc R U . . .
H30B H 0.283705 0.313533 0.376426 0.094 Uiso 1 1 calc R U . . .
H30C H 0.253708 0.218317 0.340746 0.094 Uiso 1 1 calc R U . . .
C27 C 0.52811(14) 0.6363(2) 0.33703(14) 0.0643(8) Uani 1 1 d . . . . .
H27A H 0.504525 0.700185 0.338916 0.097 Uiso 1 1 calc R U . . .
H27B H 0.534357 0.620991 0.297032 0.097 Uiso 1 1 calc R U . . .
H27C H 0.568090 0.644271 0.359108 0.097 Uiso 1 1 calc R U . . .
C33 C 0.20124(13) 0.3036(2) 0.47586(14) 0.0634(8) Uani 1 1 d . . . . .
H33 H 0.167253 0.341541 0.458668 0.076 Uiso 1 1 calc R U . . .
C32 C 0.24998(14) 0.3544(2) 0.50364(16) 0.0676(9) Uani 1 1 d . . . . .
H32 H 0.249405 0.427366 0.506266 0.081 Uiso 1 1 calc R U . . .
C26 C 0.48148(18) 0.5747(3) 0.42305(12) 0.0833(11) Uani 1 1 d . . . . .
H26A H 0.520903 0.583723 0.445939 0.125 Uiso 1 1 calc R U . . .
H26B H 0.458452 0.518633 0.439228 0.125 Uiso 1 1 calc R U . . .
H26C H 0.457658 0.638539 0.423521 0.125 Uiso 1 1 calc R U . . .
P2 P 0.53755(10) 0.31366(12) 0.28786(7) 0.0238(4) Uani 0.5 1 d D . P A 2
P1 P 0.53207(10) 0.27611(13) 0.28476(6) 0.0241(4) Uani 0.5 1 d D . P A 1


_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
Se1 P2 2.2561(16) . ?
Se1 P1 2.2625(19) 2_655 ?
C6 C1 1.421(2) . ?
C6 C7 1.509(3) . ?
C6 C5 1.394(2) . ?
C1 C2 1.407(2) . ?
C1 P2 1.877(2) . ?
C1 P1 1.863(2) . ?
C2 C19 1.503(3) . ?
C2 C3 1.400(2) . ?
C19 C24 1.409(3) . ?
C19 C20 1.407(3) . ?
C12 C7 1.413(3) . ?
C12 C16 1.517(3) . ?
C12 C11 1.395(3) . ?
C7 C8 1.409(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C24 C23 1.394(3) . ?
C24 C25 1.527(3) . ?
C20 C28 1.523(3) . ?
C20 C21 1.395(3) . ?
C16 H16 1.0000 . ?
C16 C18 1.530(3) . ?
C16 C17 1.532(3) . ?
C8 C13 1.524(3) . ?
C8 C9 1.394(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.522(3) . ?
C13 C14 1.524(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.530(3) . ?
C28 C30 1.538(3) . ?
C10 H10 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(3) . ?
C25 H25 1.0000 . ?
C25 C27 1.519(3) . ?
C25 C26 1.516(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.371(4) . ?
C37 C36 1.373(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.371(4) . ?
C39 C34 1.373(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C38 H38 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.370(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.371(4) . ?
C31 H31 0.9500 . ?
C31 C33 1.366(4) 7_556 ?
C31 C32 1.347(4) . ?
C35 H35 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.367(4) . ?
C32 H32 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C6 C7 123.59(15) . . ?
C5 C6 C1 119.90(17) . . ?
C5 C6 C7 116.30(16) . . ?
C6 C1 P2 116.42(15) . . ?
C6 C1 P1 110.91(14) . . ?
C2 C1 C6 118.70(15) . . ?
C2 C1 P2 124.16(15) . . ?
C2 C1 P1 129.98(15) . . ?
C1 C2 C19 124.67(16) . . ?
C3 C2 C1 119.15(16) . . ?
C3 C2 C19 115.99(16) . . ?
C24 C19 C2 118.40(17) . . ?
C20 C19 C2 120.20(17) . . ?
C20 C19 C24 120.93(18) . . ?
C7 C12 C16 121.91(17) . . ?
C11 C12 C7 118.04(18) . . ?
C11 C12 C16 120.01(18) . . ?
C12 C7 C6 120.85(16) . . ?
C8 C7 C6 118.30(17) . . ?
C8 C7 C12 120.59(17) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.89(17) . . ?
C4 C5 H5 119.6 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.45(17) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.72(18) . . ?
C4 C3 H3 119.1 . . ?
C19 C24 C25 121.59(18) . . ?
C23 C24 C19 118.2(2) . . ?
C23 C24 C25 120.13(19) . . ?
C19 C20 C28 121.78(18) . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 C28 119.8(2) . . ?
C12 C16 H16 107.7 . . ?
C12 C16 C18 111.49(17) . . ?
C12 C16 C17 113.18(17) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 108.74(18) . . ?
C17 C16 H16 107.7 . . ?
C7 C8 C13 122.24(18) . . ?
C9 C8 C7 118.76(19) . . ?
C9 C8 C13 118.99(18) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C8 C13 H13 107.7 . . ?
C8 C13 C14 111.55(18) . . ?
C15 C13 C8 112.03(19) . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 109.99(19) . . ?
C14 C13 H13 107.7 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.4 . . ?
C20 C28 H28 107.7 . . ?
C20 C28 C29 113.04(19) . . ?
C20 C28 C30 110.9(2) . . ?
C29 C28 H28 107.7 . . ?
C29 C28 C30 109.71(19) . . ?
C30 C28 H28 107.7 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.1 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C25 H25 107.4 . . ?
C27 C25 C24 114.2(2) . . ?
C27 C25 H25 107.4 . . ?
C26 C25 C24 111.1(2) . . ?
C26 C25 H25 107.4 . . ?
C26 C25 C27 109.0(2) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C34 119.7(3) . . ?
C34 C39 H39 120.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 119.9 . . ?
C39 C34 H34 119.9 . . ?
C35 C34 C39 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C33 C31 H31 120.3 7_556 . ?
C32 C31 H31 120.3 . . ?
C32 C31 C33 119.4(3) . 7_556 ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C33 H33 119.8 7_556 . ?
C31 C33 C32 120.3(3) 7_556 . ?
C32 C33 H33 119.8 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Se1 P2 Se1 31.93(4) . 2_655 ?
C1 P2 Se1 98.59(8) . . ?
C1 P2 Se1 81.87(7) . 2_655 ?
C1 P1 Se1 95.87(9) . 2_655 ?

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
C6 C1 C2 C19 170.10(17) . . . . ?
C6 C1 C2 C3 -4.8(3) . . . . ?
C6 C1 P2 Se1 97.01(13) . . . 2_655 ?
C6 C1 P2 Se1 69.70(15) . . . . ?
C6 C1 P1 Se1 95.74(14) . . . 2_655 ?
C6 C7 C8 C13 -4.0(3) . . . . ?
C6 C7 C8 C9 175.07(17) . . . . ?
C6 C5 C4 C3 -2.7(3) . . . . ?
C1 C6 C7 C12 -103.2(2) . . . . ?
C1 C6 C7 C8 82.6(2) . . . . ?
C1 C6 C5 C4 -0.4(3) . . . . ?
C1 C2 C19 C24 -76.7(2) . . . . ?
C1 C2 C19 C20 111.1(2) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
C2 C1 P2 Se1 -120.14(15) . . . . ?
C2 C1 P2 Se1 -92.84(15) . . . 2_655 ?
C2 C1 P1 Se1 -76.69(18) . . . 2_655 ?
C2 C19 C24 C23 -173.72(18) . . . . ?
C2 C19 C24 C25 2.7(3) . . . . ?
C2 C19 C20 C28 -5.5(3) . . . . ?
C2 C19 C20 C21 173.15(18) . . . . ?
C19 C2 C3 C4 -173.52(18) . . . . ?
C19 C24 C23 C22 0.9(3) . . . . ?
C19 C24 C25 C27 152.0(2) . . . . ?
C19 C24 C25 C26 -84.1(3) . . . . ?
C19 C20 C28 C29 -129.6(2) . . . . ?
C19 C20 C28 C30 106.7(2) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C12 C7 C8 C13 -178.22(17) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C7 C6 C1 C2 -170.45(16) . . . . ?
C7 C6 C1 P2 0.3(2) . . . . ?
C7 C6 C1 P1 16.2(2) . . . . ?
C7 C6 C5 C4 174.57(17) . . . . ?
C7 C12 C16 C18 -97.1(2) . . . . ?
C7 C12 C16 C17 139.9(2) . . . . ?
C7 C12 C11 C10 1.2(3) . . . . ?
C7 C8 C13 C15 -121.7(2) . . . . ?
C7 C8 C13 C14 114.5(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C5 C6 C1 C2 4.1(3) . . . . ?
C5 C6 C1 P2 174.82(15) . . . . ?
C5 C6 C1 P1 -169.29(15) . . . . ?
C5 C6 C7 C12 82.1(2) . . . . ?
C5 C6 C7 C8 -92.2(2) . . . . ?
C5 C4 C3 C2 2.0(3) . . . . ?
C3 C2 C19 C24 98.3(2) . . . . ?
C3 C2 C19 C20 -73.9(2) . . . . ?
C24 C19 C20 C28 -177.50(18) . . . . ?
C24 C19 C20 C21 1.1(3) . . . . ?
C24 C23 C22 C21 0.2(4) . . . . ?
C20 C19 C24 C23 -1.6(3) . . . . ?
C20 C19 C24 C25 174.80(18) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
C16 C12 C7 C6 2.1(3) . . . . ?
C16 C12 C7 C8 176.18(17) . . . . ?
C16 C12 C11 C10 -176.68(19) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C11 C12 C7 C6 -175.68(17) . . . . ?
C11 C12 C7 C8 -1.6(3) . . . . ?
C11 C12 C16 C18 80.6(2) . . . . ?
C11 C12 C16 C17 -42.4(3) . . . . ?
C13 C8 C9 C10 179.5(2) . . . . ?
C9 C8 C13 C15 59.2(3) . . . . ?
C9 C8 C13 C14 -64.6(3) . . . . ?
C28 C20 C21 C22 178.7(2) . . . . ?
C21 C20 C28 C29 51.7(3) . . . . ?
C21 C20 C28 C30 -71.9(3) . . . . ?
C23 C24 C25 C27 -31.7(3) . . . . ?
C23 C24 C25 C26 92.2(3) . . . . ?
C25 C24 C23 C22 -175.5(2) . . . . ?
C37 C36 C35 C34 -0.1(5) . . . . ?
C39 C34 C35 C36 -0.2(4) . . . . ?
C38 C37 C36 C35 0.1(4) . . . . ?
C38 C39 C34 C35 0.5(4) . . . . ?
C34 C39 C38 C37 -0.6(4) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C31 C33 C32 C31 1.1(5) 7_556 . . . ?
C33 C31 C32 C33 -1.1(5) 7_556 . . . ?
P2 C1 C2 C19 0.2(3) . . . . ?
P2 C1 C2 C3 -174.70(15) . . . . ?
P1 C1 C2 C19 -18.0(3) . . . . ?
P1 C1 C2 C3 167.18(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ks1540
_database_code_depnum_ccdc_archive 'CCDC 2174941'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H58 P2 Se'
_chemical_formula_sum            'C36 H58 P2 Se'
_chemical_formula_weight         631.72
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   18.976(2)
_cell_length_b                   9.1370(6)
_cell_length_c                   20.677(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.096(8)
_cell_angle_gamma                90
_cell_volume                     3477.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13200
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.204
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 330 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.728
_reflns_d_resolution_low         10.027
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              28
_reflns_limit_l_min              -28
_reflns_number_gt                3024
_reflns_number_total             4704
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.891
_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)+(0.0536P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C18(H18A,H18B,
 H18C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C9(H9A,
 H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.500000 0.54409(3) 0.750000 0.03838(11) Uani 1 2 d S T P . .
P1 P 0.43936(3) 0.32940(5) 0.74333(2) 0.02361(12) Uani 1 1 d . . . . .
C1 C 0.39901(10) 0.32235(19) 0.65078(9) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.42060(10) 0.22439(19) 0.60582(9) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.34999(10) 0.43802(19) 0.62316(9) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.37600(11) 0.3964(2) 0.51438(9) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.40982(11) 0.2673(2) 0.53908(10) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.426262 0.205894 0.510018 0.030 Uiso 1 1 calc R U . . .
C3 C 0.34345(11) 0.4744(2) 0.55706(10) 0.0250(4) Uani 1 1 d . . . . .
H3 H 0.315632 0.555842 0.540134 0.030 Uiso 1 1 calc R U . . .
C11 C 0.44828(11) 0.06643(19) 0.62265(10) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.53051(11) 0.0550(2) 0.63078(11) 0.0290(4) Uani 1 1 d . . . . .
H12A H 0.542118 0.081024 0.589601 0.044 Uiso 1 1 calc R U . . .
H12B H 0.546017 -0.043608 0.642464 0.044 Uiso 1 1 calc R U . . .
H12C H 0.554938 0.120321 0.665382 0.044 Uiso 1 1 calc R U . . .
C7 C 0.29722(11) 0.5181(2) 0.65894(10) 0.0270(4) Uani 1 1 d . . . . .
C15 C 0.36693(11) 0.4477(2) 0.44217(10) 0.0289(4) Uani 1 1 d . . . . .
C14 C 0.42514(12) 0.0078(2) 0.68384(10) 0.0286(4) Uani 1 1 d . . . . .
H14A H 0.445406 0.068392 0.721726 0.043 Uiso 1 1 calc R U . . .
H14B H 0.442418 -0.090685 0.692777 0.043 Uiso 1 1 calc R U . . .
H14C H 0.373097 0.008913 0.675317 0.043 Uiso 1 1 calc R U . . .
C13 C 0.41240(12) -0.0376(2) 0.56498(11) 0.0322(5) Uani 1 1 d . . . . .
H13A H 0.360644 -0.024834 0.554476 0.048 Uiso 1 1 calc R U . . .
H13B H 0.424132 -0.137127 0.578283 0.048 Uiso 1 1 calc R U . . .
H13C H 0.430170 -0.015544 0.526408 0.048 Uiso 1 1 calc R U . . .
C18 C 0.28614(13) 0.4484(3) 0.40689(11) 0.0402(5) Uani 1 1 d . . . . .
H18A H 0.265784 0.353568 0.410862 0.060 Uiso 1 1 calc R U . . .
H18B H 0.280410 0.471462 0.360607 0.060 Uiso 1 1 calc R U . . .
H18C H 0.261496 0.520467 0.427062 0.060 Uiso 1 1 calc R U . . .
C16 C 0.39736(14) 0.6024(3) 0.44163(12) 0.0434(6) Uani 1 1 d . . . . .
H16A H 0.372553 0.667158 0.465232 0.065 Uiso 1 1 calc R U . . .
H16B H 0.390336 0.635282 0.396409 0.065 Uiso 1 1 calc R U . . .
H16C H 0.448325 0.602005 0.462922 0.065 Uiso 1 1 calc R U . . .
C10 C 0.27916(14) 0.4288(3) 0.71520(12) 0.0462(6) Uani 1 1 d . . . . .
H10A H 0.267436 0.330332 0.700269 0.069 Uiso 1 1 calc R U . . .
H10B H 0.238350 0.471996 0.727815 0.069 Uiso 1 1 calc R U . . .
H10C H 0.320338 0.428076 0.752902 0.069 Uiso 1 1 calc R U . . .
C17 C 0.40634(15) 0.3475(3) 0.40302(11) 0.0460(6) Uani 1 1 d . . . . .
H17A H 0.457084 0.343812 0.424971 0.069 Uiso 1 1 calc R U . . .
H17B H 0.400491 0.385015 0.358662 0.069 Uiso 1 1 calc R U . . .
H17C H 0.386116 0.250767 0.400895 0.069 Uiso 1 1 calc R U . . .
C9 C 0.22353(13) 0.5384(3) 0.60793(12) 0.0446(6) Uani 1 1 d . . . . .
H9A H 0.228632 0.609477 0.575163 0.067 Uiso 1 1 calc R U . . .
H9B H 0.187922 0.571750 0.630541 0.067 Uiso 1 1 calc R U . . .
H9C H 0.208225 0.446771 0.586379 0.067 Uiso 1 1 calc R U . . .
C8 C 0.32385(15) 0.6694(3) 0.68359(17) 0.0613(9) Uani 1 1 d . . . . .
H8A H 0.366986 0.660695 0.719048 0.092 Uiso 1 1 calc R U . . .
H8B H 0.286862 0.718821 0.699707 0.092 Uiso 1 1 calc R U . . .
H8C H 0.334562 0.724465 0.647603 0.092 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
Se1 P1 2.2613(6) 2_656 ?
Se1 P1 2.2614(6) . ?
P1 P1 2.2500(11) 2_656 ?
P1 C1 1.8810(19) . ?
C1 C6 1.421(3) . ?
C1 C2 1.432(3) . ?
C6 C5 1.401(3) . ?
C6 C11 1.546(2) . ?
C2 C3 1.383(3) . ?
C2 C7 1.564(3) . ?
C4 C5 1.379(3) . ?
C4 C3 1.391(3) . ?
C4 C15 1.534(3) . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C11 C12 1.532(3) . ?
C11 C14 1.533(3) . ?
C11 C13 1.547(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C7 C10 1.526(3) . ?
C7 C9 1.544(3) . ?
C7 C8 1.517(3) . ?
C15 C18 1.529(3) . ?
C15 C16 1.528(3) . ?
C15 C17 1.532(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
P1 Se1 P1 59.67(3) 2_656 . ?
P1 P1 Se1 60.165(14) 2_656 . ?
C1 P1 Se1 99.60(6) . . ?
C1 P1 P1 106.00(6) . 2_656 ?
C6 C1 P1 125.19(14) . . ?
C6 C1 C2 117.84(17) . . ?
C2 C1 P1 116.39(13) . . ?
C1 C6 C11 125.24(17) . . ?
C5 C6 C1 118.15(16) . . ?
C5 C6 C11 116.31(16) . . ?
C1 C2 C7 125.83(16) . . ?
C3 C2 C1 117.71(16) . . ?
C3 C2 C7 116.19(16) . . ?
C5 C4 C3 116.22(17) . . ?
C5 C4 C15 123.60(17) . . ?
C3 C4 C15 119.92(17) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 C6 123.17(17) . . ?
C4 C5 H5 118.4 . . ?
C2 C3 C4 123.86(17) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C6 C11 C13 109.79(16) . . ?
C12 C11 C6 111.69(15) . . ?
C12 C11 C14 111.98(17) . . ?
C12 C11 C13 106.73(16) . . ?
C14 C11 C6 111.23(15) . . ?
C14 C11 C13 105.09(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C7 C2 113.51(16) . . ?
C10 C7 C9 104.53(18) . . ?
C9 C7 C2 108.11(17) . . ?
C8 C7 C2 112.70(18) . . ?
C8 C7 C10 110.4(2) . . ?
C8 C7 C9 107.0(2) . . ?
C18 C15 C4 109.10(17) . . ?
C18 C15 C17 108.17(18) . . ?
C16 C15 C4 109.69(17) . . ?
C16 C15 C18 109.26(18) . . ?
C16 C15 C17 108.38(18) . . ?
C17 C15 C4 112.19(17) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 P1 C1 C6 109.34(15) . . . . ?
Se1 P1 C1 C2 -61.71(14) . . . . ?
P1 P1 C1 C6 47.79(16) 2_656 . . . ?
P1 P1 C1 C2 -123.26(13) 2_656 . . . ?
P1 C1 C6 C5 -153.73(15) . . . . ?
P1 C1 C6 C11 32.7(3) . . . . ?
P1 C1 C2 C3 153.08(15) . . . . ?
P1 C1 C2 C7 -33.1(2) . . . . ?
C1 C6 C5 C4 -3.4(3) . . . . ?
C1 C6 C11 C12 -105.8(2) . . . . ?
C1 C6 C11 C14 20.1(3) . . . . ?
C1 C6 C11 C13 136.04(19) . . . . ?
C1 C2 C3 C4 6.5(3) . . . . ?
C1 C2 C7 C10 -22.4(3) . . . . ?
C1 C2 C7 C9 -137.9(2) . . . . ?
C1 C2 C7 C8 104.1(2) . . . . ?
C6 C1 C2 C3 -18.6(3) . . . . ?
C6 C1 C2 C7 155.17(18) . . . . ?
C2 C1 C6 C5 17.2(3) . . . . ?
C2 C1 C6 C11 -156.33(18) . . . . ?
C5 C6 C11 C12 80.6(2) . . . . ?
C5 C6 C11 C14 -153.48(17) . . . . ?
C5 C6 C11 C13 -37.6(2) . . . . ?
C5 C4 C3 C2 7.1(3) . . . . ?
C5 C4 C15 C18 114.1(2) . . . . ?
C5 C4 C15 C16 -126.3(2) . . . . ?
C5 C4 C15 C17 -5.8(3) . . . . ?
C3 C2 C7 C10 151.5(2) . . . . ?
C3 C2 C7 C9 36.0(2) . . . . ?
C3 C2 C7 C8 -82.0(2) . . . . ?
C3 C4 C5 C6 -8.7(3) . . . . ?
C3 C4 C15 C18 -59.9(2) . . . . ?
C3 C4 C15 C16 59.8(2) . . . . ?
C3 C4 C15 C17 -179.7(2) . . . . ?
C11 C6 C5 C4 170.68(18) . . . . ?
C7 C2 C3 C4 -167.88(18) . . . . ?
C15 C4 C5 C6 177.17(18) . . . . ?
C15 C4 C3 C2 -178.55(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ax2263_cu
_database_code_depnum_ccdc_archive 'CCDC 2174945'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H74 P2 Se2, 3(C6 H6)'
_chemical_formula_sum            'C78 H92 P2 Se2'
_chemical_formula_weight         1249.37
_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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6443(5)
_cell_length_b                   13.4424(5)
_cell_length_c                   13.6754(6)
_cell_angle_alpha                75.973(2)
_cell_angle_beta                 71.929(2)
_cell_angle_gamma                67.041(2)
_cell_volume                     1696.32(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2846
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'APEX2, SADABS was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.667
_diffrn_reflns_theta_max         66.667
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                5326
_reflns_number_total             5981
_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       'APEX2, Bruker'
_computing_data_collection       'APEX2, Bruker'
_computing_data_reduction        'APEX2, Bruker'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.052
_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)+(0.0482P)²+0.6103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22),
 C23(H23), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.50380(18) 0.49730(15) 0.71149(13) 0.0229(4) Uani 1 1 d . . . . .
C2 C 0.56125(19) 0.39611(15) 0.77048(15) 0.0265(4) Uani 1 1 d . . . . .
C3 C 0.6186(2) 0.39348(17) 0.85014(16) 0.0331(4) Uani 1 1 d . . . . .
H3 H 0.658747 0.325494 0.889142 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6182(2) 0.48826(18) 0.87351(16) 0.0352(4) Uani 1 1 d . . . . .
H4 H 0.660689 0.485119 0.926423 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5552(2) 0.58788(17) 0.81889(16) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.552556 0.652987 0.836452 0.038 Uiso 1 1 calc R U . . .
C6 C 0.49604(19) 0.59459(15) 0.73914(14) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.5546(2) 0.29044(15) 0.75583(14) 0.0263(4) Uani 1 1 d . . . . .
C8 C 0.6768(2) 0.20968(15) 0.70985(15) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.6659(2) 0.11297(16) 0.69911(16) 0.0346(4) Uani 1 1 d . . . . .
H9 H 0.747435 0.058169 0.667791 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5388(3) 0.09540(17) 0.73319(17) 0.0374(5) Uani 1 1 d . . . . .
H10 H 0.533188 0.029437 0.724275 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4201(2) 0.17345(17) 0.78007(17) 0.0355(5) Uani 1 1 d . . . . .
H11 H 0.333418 0.160225 0.804088 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4250(2) 0.27156(16) 0.79289(15) 0.0300(4) Uani 1 1 d . . . . .
C13 C 0.8187(2) 0.22566(17) 0.67043(17) 0.0345(5) Uani 1 1 d . . . . .
H13 H 0.801285 0.305566 0.662262 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9008(2) 0.1870(2) 0.5648(2) 0.0455(6) Uani 1 1 d . . . . .
H14A H 0.929951 0.107346 0.572432 0.068 Uiso 1 1 calc R U . . .
H14B H 0.984125 0.209101 0.538951 0.068 Uiso 1 1 calc R U . . .
H14C H 0.840783 0.219820 0.515509 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9101(3) 0.1679(2) 0.7490(2) 0.0505(6) Uani 1 1 d . . . . .
H15A H 0.860787 0.196049 0.815415 0.076 Uiso 1 1 calc R U . . .
H15B H 0.999480 0.181492 0.722611 0.076 Uiso 1 1 calc R U . . .
H15C H 0.928214 0.089250 0.758994 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2933(2) 0.35187(17) 0.85196(18) 0.0367(5) Uani 1 1 d . . . . .
H16 H 0.299911 0.426374 0.826474 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2881(3) 0.3278(2) 0.9680(2) 0.0492(6) Uani 1 1 d . . . . .
H17A H 0.281200 0.255185 0.995529 0.074 Uiso 1 1 calc R U . . .
H17B H 0.205953 0.382625 1.004409 0.074 Uiso 1 1 calc R U . . .
H17C H 0.373822 0.330149 0.978557 0.074 Uiso 1 1 calc R U . . .
C18 C 0.1572(3) 0.3544(2) 0.8340(2) 0.0532(7) Uani 1 1 d . . . . .
H18A H 0.165088 0.364053 0.759198 0.080 Uiso 1 1 calc R U . . .
H18B H 0.078312 0.415117 0.864601 0.080 Uiso 1 1 calc R U . . .
H18C H 0.141130 0.285554 0.866568 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4173(2) 0.70660(15) 0.69076(15) 0.0257(4) Uani 1 1 d . . . . .
C20 C 0.2688(2) 0.74541(16) 0.71888(16) 0.0298(4) Uani 1 1 d . . . . .
C21 C 0.1971(2) 0.84970(17) 0.67564(18) 0.0352(4) Uani 1 1 d . . . . .
H21 H 0.097199 0.876062 0.693242 0.042 Uiso 1 1 calc R U . . .
C22 C 0.2682(2) 0.91547(17) 0.60776(19) 0.0389(5) Uani 1 1 d . . . . .
H22 H 0.217283 0.986189 0.578848 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4136(2) 0.87837(17) 0.58182(18) 0.0359(5) Uani 1 1 d . . . . .
H23 H 0.461896 0.924359 0.535590 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4907(2) 0.77409(16) 0.62271(16) 0.0281(4) Uani 1 1 d . . . . .
C25 C 0.1861(2) 0.67977(17) 0.80006(18) 0.0369(5) Uani 1 1 d . . . . .
H25 H 0.245510 0.601006 0.799309 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1627(3) 0.7065(3) 0.9079(2) 0.0587(7) Uani 1 1 d . . . . .
H26A H 0.253719 0.691539 0.921940 0.088 Uiso 1 1 calc R U . . .
H26B H 0.113146 0.661418 0.960025 0.088 Uiso 1 1 calc R U . . .
H26C H 0.106221 0.783774 0.911073 0.088 Uiso 1 1 calc R U . . .
C27 C 0.0471(3) 0.6938(2) 0.7779(3) 0.0573(7) Uani 1 1 d . . . . .
H27A H -0.019738 0.767104 0.789350 0.086 Uiso 1 1 calc R U . . .
H27B H 0.008380 0.639272 0.824504 0.086 Uiso 1 1 calc R U . . .
H27C H 0.063912 0.684056 0.705646 0.086 Uiso 1 1 calc R U . . .
C28 C 0.6503(2) 0.73733(17) 0.59146(17) 0.0335(4) Uani 1 1 d . . . . .
H28 H 0.687007 0.656464 0.611475 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7092(2) 0.7617(2) 0.47476(19) 0.0426(5) Uani 1 1 d . . . . .
H29A H 0.670089 0.732051 0.437082 0.064 Uiso 1 1 calc R U . . .
H29B H 0.811844 0.727976 0.458187 0.064 Uiso 1 1 calc R U . . .
H29C H 0.683448 0.840832 0.454142 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7063(3) 0.7887(2) 0.6498(2) 0.0501(6) Uani 1 1 d . . . . .
H30A H 0.674300 0.867998 0.630022 0.075 Uiso 1 1 calc R U . . .
H30B H 0.809308 0.759550 0.631799 0.075 Uiso 1 1 calc R U . . .
H30C H 0.671094 0.771250 0.724746 0.075 Uiso 1 1 calc R U . . .
C31 C 0.7741(5) -0.0240(3) 0.9668(2) 0.0808(12) Uani 1 1 d . . . . .
H31 H 0.810876 -0.061321 0.907807 0.097 Uiso 1 1 calc R U . . .
C32 C 0.6382(4) 0.0540(3) 0.9831(2) 0.0668(8) Uani 1 1 d . . . . .
H32 H 0.582061 0.070743 0.935190 0.080 Uiso 1 1 calc R U . . .
C33 C 0.5885(3) 0.1052(2) 1.0691(2) 0.0523(6) Uani 1 1 d . . . . .
H33 H 0.496385 0.157666 1.081518 0.063 Uiso 1 1 calc R U . . .
C34 C 0.6687(3) 0.0823(2) 1.1371(2) 0.0478(6) Uani 1 1 d . . . . .
H34 H 0.632097 0.118684 1.196617 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8010(3) 0.0077(2) 1.1210(3) 0.0534(6) Uani 1 1 d . . . . .
H35 H 0.856351 -0.006452 1.168833 0.064 Uiso 1 1 calc R U . . .
C36 C 0.8547(3) -0.0464(2) 1.0378(3) 0.0630(8) Uani 1 1 d . . . . .
H36 H 0.946614 -0.099266 1.027748 0.076 Uiso 1 1 calc R U . . .
C37 C 0.9168(3) 0.47998(19) 0.5971(2) 0.0466(6) Uani 1 1 d . . . . .
H37 H 0.859724 0.466339 0.664065 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8888(3) 0.4671(2) 0.5105(2) 0.0480(6) Uani 1 1 d . . . . .
H38 H 0.812048 0.444287 0.517573 0.058 Uiso 1 1 calc R U . . .
C39 C 0.9708(3) 0.48689(19) 0.4139(2) 0.0477(6) Uani 1 1 d . . . . .
H39 H 0.950653 0.477925 0.354264 0.057 Uiso 1 1 calc R U . . .
P1 P 0.40612(5) 0.50330(4) 0.61846(4) 0.02553(11) Uani 1 1 d . . . . .
Se1 Se 0.54921(3) 0.36908(2) 0.51861(2) 0.03537(9) 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 1.414(3) . ?
C1 C6 1.413(3) . ?
C1 P1 1.8470(19) . ?
C2 C3 1.392(3) . ?
C2 C7 1.512(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(3) . ?
C6 C19 1.511(3) . ?
C7 C8 1.410(3) . ?
C7 C12 1.415(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.520(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 C16 1.524(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.532(3) . ?
C13 C15 1.535(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(3) . ?
C16 C18 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.412(3) . ?
C19 C24 1.411(3) . ?
C20 C21 1.393(3) . ?
C20 C25 1.521(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(3) . ?
C24 C28 1.520(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.525(4) . ?
C25 C27 1.532(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.528(3) . ?
C28 C30 1.533(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.405(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.364(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.360(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.350(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.371(4) . ?
C37 C39 1.387(4) 2_766 ?
C38 H38 0.9500 . ?
C38 C39 1.368(4) . ?
C39 H39 0.9500 . ?
P1 Se1 2.2802(5) . ?
P1 Se1 2.2820(5) 2_666 ?

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 P1 119.02(14) . . ?
C6 C1 C2 119.58(17) . . ?
C6 C1 P1 120.08(14) . . ?
C1 C2 C7 122.80(17) . . ?
C3 C2 C1 119.22(18) . . ?
C3 C2 C7 117.85(17) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.14(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.36(19) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.52(19) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C19 122.87(17) . . ?
C5 C6 C1 118.96(18) . . ?
C5 C6 C19 118.03(17) . . ?
C8 C7 C2 120.67(17) . . ?
C8 C7 C12 120.19(18) . . ?
C12 C7 C2 119.08(17) . . ?
C7 C8 C13 122.04(18) . . ?
C9 C8 C7 118.64(19) . . ?
C9 C8 C13 119.32(18) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.21(19) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(2) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C16 122.05(18) . . ?
C11 C12 C7 118.75(19) . . ?
C11 C12 C16 119.09(19) . . ?
C8 C13 H13 107.7 . . ?
C8 C13 C14 113.38(19) . . ?
C8 C13 C15 111.22(18) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 109.06(19) . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.4 . . ?
C12 C16 C17 110.39(18) . . ?
C12 C16 C18 113.4(2) . . ?
C17 C16 H16 107.4 . . ?
C17 C16 C18 110.4(2) . . ?
C18 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 119.10(17) . . ?
C24 C19 C6 120.60(17) . . ?
C24 C19 C20 120.22(18) . . ?
C19 C20 C25 121.82(18) . . ?
C21 C20 C19 118.73(19) . . ?
C21 C20 C25 119.31(18) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C28 122.44(18) . . ?
C23 C24 C19 118.78(18) . . ?
C23 C24 C28 118.78(18) . . ?
C20 C25 H25 107.2 . . ?
C20 C25 C26 110.02(19) . . ?
C20 C25 C27 113.6(2) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 111.3(2) . . ?
C27 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.6 . . ?
C24 C28 C29 113.19(19) . . ?
C24 C28 C30 111.34(18) . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C30 109.23(19) . . ?
C30 C28 H28 107.6 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 120.2 . . ?
C36 C31 H31 120.2 . . ?
C36 C31 C32 119.6(3) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(3) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.4(3) . . ?
C35 C36 H36 120.3 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C39 119.5(2) . 2_766 ?
C39 C37 H37 120.3 2_766 . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C39 H39 119.9 2_766 . ?
C38 C39 C37 120.2(2) . 2_766 ?
C38 C39 H39 119.9 . . ?
C1 P1 Se1 106.53(6) . 2_666 ?
C1 P1 Se1 105.94(6) . . ?
Se1 P1 Se1 89.579(18) . 2_666 ?
P1 Se1 P1 90.422(18) . 2_666 ?

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 1.1(3) . . . . ?
C1 C2 C7 C8 108.9(2) . . . . ?
C1 C2 C7 C12 -73.8(2) . . . . ?
C1 C6 C19 C20 73.5(2) . . . . ?
C1 C6 C19 C24 -110.0(2) . . . . ?
C2 C1 C6 C5 5.0(3) . . . . ?
C2 C1 C6 C19 -170.67(17) . . . . ?
C2 C1 P1 Se1 -51.33(14) . . . . ?
C2 C1 P1 Se1 -145.73(13) . . . 2_666 ?
C2 C3 C4 C5 2.2(3) . . . . ?
C2 C7 C8 C9 179.22(18) . . . . ?
C2 C7 C8 C13 -1.7(3) . . . . ?
C2 C7 C12 C11 -179.33(18) . . . . ?
C2 C7 C12 C16 -3.1(3) . . . . ?
C3 C2 C7 C8 -75.3(2) . . . . ?
C3 C2 C7 C12 102.0(2) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C4 C5 C6 C1 -1.7(3) . . . . ?
C4 C5 C6 C19 174.17(19) . . . . ?
C5 C6 C19 C20 -102.3(2) . . . . ?
C5 C6 C19 C24 74.3(2) . . . . ?
C6 C1 C2 C3 -4.7(3) . . . . ?
C6 C1 C2 C7 171.06(17) . . . . ?
C6 C1 P1 Se1 141.83(13) . . . . ?
C6 C1 P1 Se1 47.43(15) . . . 2_666 ?
C6 C19 C20 C21 178.62(18) . . . . ?
C6 C19 C20 C25 2.8(3) . . . . ?
C6 C19 C24 C23 -178.27(18) . . . . ?
C6 C19 C24 C28 2.3(3) . . . . ?
C7 C2 C3 C4 -174.90(19) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C13 C14 -136.9(2) . . . . ?
C7 C8 C13 C15 99.8(2) . . . . ?
C7 C12 C16 C17 -87.2(2) . . . . ?
C7 C12 C16 C18 148.2(2) . . . . ?
C8 C7 C12 C11 -2.0(3) . . . . ?
C8 C7 C12 C16 174.27(18) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C8 C13 C14 42.2(3) . . . . ?
C9 C8 C13 C15 -81.2(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C7 0.6(3) . . . . ?
C10 C11 C12 C16 -175.8(2) . . . . ?
C11 C12 C16 C17 89.0(3) . . . . ?
C11 C12 C16 C18 -35.5(3) . . . . ?
C12 C7 C8 C9 1.9(3) . . . . ?
C12 C7 C8 C13 -179.07(18) . . . . ?
C13 C8 C9 C10 -179.5(2) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C19 C20 C25 C26 88.5(2) . . . . ?
C19 C20 C25 C27 -146.0(2) . . . . ?
C19 C24 C28 C29 133.3(2) . . . . ?
C19 C24 C28 C30 -103.2(2) . . . . ?
C20 C19 C24 C23 -1.7(3) . . . . ?
C20 C19 C24 C28 178.81(19) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C20 C25 C26 -87.3(3) . . . . ?
C21 C20 C25 C27 38.2(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C22 C23 C24 C28 179.9(2) . . . . ?
C23 C24 C28 C29 -46.2(3) . . . . ?
C23 C24 C28 C30 77.3(3) . . . . ?
C24 C19 C20 C21 2.0(3) . . . . ?
C24 C19 C20 C25 -173.82(18) . . . . ?
C25 C20 C21 C22 174.9(2) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C36 C31 C32 C33 -0.5(5) . . . . ?
C37 C38 C39 C37 0.1(4) . . . 2_766 ?
C39 C37 C38 C39 -0.1(4) 2_766 . . . ?
P1 C1 C2 C3 -171.60(15) . . . . ?
P1 C1 C2 C7 4.2(2) . . . . ?
P1 C1 C6 C5 171.77(14) . . . . ?
P1 C1 C6 C19 -3.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ks1565
_database_code_depnum_ccdc_archive 'CCDC 2174944'
loop_
_audit_author_name
_audit_author_address
'Fabian Dankert'
;Saarland University
Germany
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_audit_creation_date             2022-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 O3 P2, 3(C7 H8)'
_chemical_formula_sum            'C54 H70 O3 P2'
_chemical_formula_weight         829.04
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3067(17)
_cell_length_b                   14.058(2)
_cell_length_c                   15.661(2)
_cell_angle_alpha                114.769(10)
_cell_angle_beta                 95.470(11)
_cell_angle_gamma                108.119(11)
_cell_volume                     2440.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10471
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      1.55
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_size_rad          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0601
_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       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.662
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
 260 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.500
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.727
_reflns_d_resolution_low         12.252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                6104
_reflns_number_total             10109
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1062
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C13(H13), C28(H28), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C9(H9), C3(H3), C5(H5), C10(H10), C21(H21), C22(H22),
 C23(H23), C36(H36), C47(H47), C37(H37), C43(H43), C38(H38), C54(H54), C40(H40),
  C53(H53), C39(H39), C50(H50), C45(H45), C44(H44), C46(H46), C52(H52), C51(H51)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C18(H18A,H18B,H18C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C17(H17A,H17B,H17C), C14(H14A,
 H14B,H14C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C),
 C41(H41A,H41B,H41C), C34(H34A,H34B,H34C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47557(3) 0.78883(4) 0.36447(3) 0.03456(12) Uani 1 1 d . . . . .
P2 P 0.28620(4) 0.81448(4) 0.43276(4) 0.03894(13) Uani 1 1 d . . . . .
O3 O 0.34146(9) 0.74368(10) 0.36251(9) 0.0388(3) Uani 1 1 d . . . . .
O1 O 0.49712(11) 0.88866(11) 0.34955(10) 0.0518(4) Uani 1 1 d . . . . .
O2 O 0.53274(10) 0.79474(13) 0.45290(9) 0.0531(4) Uani 1 1 d . . . . .
C7 C 0.68263(12) 0.78841(14) 0.29774(12) 0.0304(4) Uani 1 1 d . . . . .
C2 C 0.38700(13) 0.56916(15) 0.19183(12) 0.0305(4) Uani 1 1 d . . . . .
C12 C 0.75560(13) 0.81063(15) 0.38117(12) 0.0332(4) Uani 1 1 d . . . . .
C6 C 0.58269(13) 0.67863(14) 0.24206(12) 0.0304(4) Uani 1 1 d . . . . .
C19 C 0.26786(13) 0.54738(15) 0.18797(12) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.47749(13) 0.66848(14) 0.25757(12) 0.0295(4) Uani 1 1 d . . . . .
C20 C 0.21045(13) 0.47634(15) 0.22350(13) 0.0368(4) Uani 1 1 d . . . . .
C8 C 0.70463(13) 0.86518(15) 0.25928(13) 0.0339(4) Uani 1 1 d . . . . .
C11 C 0.84950(13) 0.91064(15) 0.42541(13) 0.0377(4) Uani 1 1 d . . . . .
H11 H 0.898694 0.926523 0.480591 0.045 Uiso 1 1 calc R U . . .
C4 C 0.50698(13) 0.48971(15) 0.10580(12) 0.0353(4) Uani 1 1 d . . . . .
H4 H 0.516776 0.429463 0.056909 0.042 Uiso 1 1 calc R U . . .
C9 C 0.79927(13) 0.96380(15) 0.30679(13) 0.0376(4) Uani 1 1 d . . . . .
H9 H 0.814529 1.015456 0.282631 0.045 Uiso 1 1 calc R U . . .
C3 C 0.40382(13) 0.48104(15) 0.11769(12) 0.0346(4) Uani 1 1 d . . . . .
H3 H 0.343803 0.414760 0.075219 0.042 Uiso 1 1 calc R U . . .
C5 C 0.59577(13) 0.58939(15) 0.16771(12) 0.0338(4) Uani 1 1 d . . . . .
H5 H 0.665448 0.596491 0.159158 0.041 Uiso 1 1 calc R U . . .
C24 C 0.21394(13) 0.58992(15) 0.14025(12) 0.0365(4) Uani 1 1 d . . . . .
C10 C 0.87066(13) 0.98648(16) 0.38867(13) 0.0389(4) Uani 1 1 d . . . . .
H10 H 0.933408 1.053074 0.419445 0.047 Uiso 1 1 calc R U . . .
C16 C 0.73716(14) 0.72584(16) 0.42027(13) 0.0380(4) Uani 1 1 d . . . . .
H16 H 0.659645 0.674664 0.393903 0.046 Uiso 1 1 calc R U . . .
C13 C 0.63261(14) 0.84084(16) 0.16517(13) 0.0388(4) Uani 1 1 d . . . . .
H13 H 0.568483 0.770674 0.144144 0.047 Uiso 1 1 calc R U . . .
C28 C 0.26853(14) 0.43377(16) 0.27885(14) 0.0425(5) Uani 1 1 d . . . . .
H28 H 0.346820 0.465669 0.283324 0.051 Uiso 1 1 calc R U . . .
C25 C 0.27560(15) 0.66720(17) 0.10167(14) 0.0437(5) Uani 1 1 d . . . . .
H25 H 0.352822 0.702181 0.137895 0.052 Uiso 1 1 calc R U . . .
C21 C 0.09771(14) 0.44607(17) 0.20820(14) 0.0441(5) Uani 1 1 d . . . . .
H21 H 0.058453 0.398938 0.231322 0.053 Uiso 1 1 calc R U . . .
C22 C 0.04360(15) 0.48490(18) 0.15938(15) 0.0488(5) Uani 1 1 d . . . . .
H22 H -0.031915 0.462824 0.148893 0.059 Uiso 1 1 calc R U . . .
C23 C 0.10042(14) 0.55629(17) 0.12588(14) 0.0451(5) Uani 1 1 d . . . . .
H23 H 0.062918 0.582393 0.093366 0.054 Uiso 1 1 calc R U . . .
C33 C 0.34150(15) 0.85262(18) 0.55452(13) 0.0478(5) Uani 1 1 d . . . . .
H33A H 0.346243 0.787540 0.558040 0.072 Uiso 1 1 calc R U . . .
H33B H 0.295090 0.879402 0.593623 0.072 Uiso 1 1 calc R U . . .
H33C H 0.413330 0.911734 0.578338 0.072 Uiso 1 1 calc R U . . .
C42 C -0.01767(16) 0.81896(19) 0.15514(16) 0.0529(5) Uani 1 1 d . . . . .
C18 C 0.76149(16) 0.78277(18) 0.53153(14) 0.0481(5) Uani 1 1 d . . . . .
H18A H 0.740988 0.725483 0.551968 0.072 Uiso 1 1 calc R U . . .
H18B H 0.720410 0.829772 0.552874 0.072 Uiso 1 1 calc R U . . .
H18C H 0.838340 0.828759 0.559495 0.072 Uiso 1 1 calc R U . . .
C29 C 0.22994(16) 0.30432(17) 0.22526(16) 0.0525(5) Uani 1 1 d . . . . .
H29A H 0.271024 0.280833 0.260585 0.079 Uiso 1 1 calc R U . . .
H29B H 0.241094 0.280318 0.161078 0.079 Uiso 1 1 calc R U . . .
H29C H 0.153477 0.270519 0.220469 0.079 Uiso 1 1 calc R U . . .
C30 C 0.25577(17) 0.4747(2) 0.38251(15) 0.0568(6) Uani 1 1 d . . . . .
H30A H 0.179534 0.446087 0.380519 0.085 Uiso 1 1 calc R U . . .
H30B H 0.285160 0.556338 0.416484 0.085 Uiso 1 1 calc R U . . .
H30C H 0.294579 0.447607 0.415783 0.085 Uiso 1 1 calc R U . . .
C32 C 0.14589(14) 0.72246(19) 0.39532(15) 0.0541(6) Uani 1 1 d . . . . .
H32A H 0.115649 0.700975 0.328717 0.081 Uiso 1 1 calc R U . . .
H32B H 0.106578 0.761010 0.435857 0.081 Uiso 1 1 calc R U . . .
H32C H 0.139614 0.655672 0.401169 0.081 Uiso 1 1 calc R U . . .
C31 C 0.29614(16) 0.93632(18) 0.42128(15) 0.0495(5) Uani 1 1 d . . . . .
H31A H 0.371875 0.985166 0.438782 0.074 Uiso 1 1 calc R U . . .
H31B H 0.259041 0.976185 0.463697 0.074 Uiso 1 1 calc R U . . .
H31C H 0.262899 0.913981 0.355113 0.074 Uiso 1 1 calc R U . . .
C17 C 0.80426(16) 0.65373(18) 0.38483(16) 0.0526(5) Uani 1 1 d . . . . .
H17A H 0.880655 0.702126 0.406798 0.079 Uiso 1 1 calc R U . . .
H17B H 0.782726 0.612557 0.314927 0.079 Uiso 1 1 calc R U . . .
H17C H 0.791708 0.601040 0.410415 0.079 Uiso 1 1 calc R U . . .
C36 C 0.49910(16) 0.29245(19) 0.20652(17) 0.0548(5) Uani 1 1 d . . . . .
H36 H 0.500896 0.287341 0.145567 0.066 Uiso 1 1 calc R U . . .
C49 C 0.17907(18) 0.7675(2) 0.78091(18) 0.0612(6) Uani 1 1 d . . . . .
C47 C 0.05665(17) 0.92756(19) 0.21886(16) 0.0577(6) Uani 1 1 d . . . . .
H47 H 0.071517 0.951398 0.285430 0.069 Uiso 1 1 calc R U . . .
C35 C 0.45889(17) 0.1942(2) 0.2137(2) 0.0620(6) Uani 1 1 d . . . . .
C14 C 0.59140(17) 0.93382(19) 0.17704(15) 0.0521(5) Uani 1 1 d . . . . .
H14A H 0.652633 1.003991 0.198169 0.078 Uiso 1 1 calc R U . . .
H14B H 0.549814 0.942893 0.224659 0.078 Uiso 1 1 calc R U . . .
H14C H 0.545699 0.913367 0.115783 0.078 Uiso 1 1 calc R U . . .
C37 C 0.53666(17) 0.3979(2) 0.28672(17) 0.0575(6) Uani 1 1 d . . . . .
H37 H 0.563011 0.462911 0.279583 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2696(2) 0.5985(2) -0.00517(16) 0.0638(6) Uani 1 1 d . . . . .
H27A H 0.194775 0.563309 -0.042934 0.096 Uiso 1 1 calc R U . . .
H27B H 0.297415 0.540853 -0.012820 0.096 Uiso 1 1 calc R U . . .
H27C H 0.312724 0.647865 -0.027210 0.096 Uiso 1 1 calc R U . . .
C15 C 0.69367(17) 0.81978(19) 0.08537(14) 0.0530(5) Uani 1 1 d . . . . .
H15A H 0.646263 0.800724 0.025454 0.079 Uiso 1 1 calc R U . . .
H15B H 0.715800 0.758181 0.076528 0.079 Uiso 1 1 calc R U . . .
H15C H 0.757255 0.887219 0.104072 0.079 Uiso 1 1 calc R U . . .
C43 C -0.03864(17) 0.7865(2) 0.05724(17) 0.0669(7) Uani 1 1 d . . . . .
H43 H -0.088424 0.713612 0.012790 0.080 Uiso 1 1 calc R U . . .
C38 C 0.53537(17) 0.4074(2) 0.37718(18) 0.0651(6) Uani 1 1 d . . . . .
H38 H 0.560071 0.478625 0.431675 0.078 Uiso 1 1 calc R U . . .
C54 C 0.09855(19) 0.8040(2) 0.7636(2) 0.0659(7) Uani 1 1 d . . . . .
H54 H 0.088448 0.861287 0.815346 0.079 Uiso 1 1 calc R U . . .
C40 C 0.45855(18) 0.2047(3) 0.3053(2) 0.0729(8) Uani 1 1 d . . . . .
H40 H 0.431894 0.139565 0.312171 0.087 Uiso 1 1 calc R U . . .
C26 C 0.2379(2) 0.7630(2) 0.11538(18) 0.0692(7) Uani 1 1 d . . . . .
H26A H 0.287788 0.815082 0.099414 0.104 Uiso 1 1 calc R U . . .
H26B H 0.236383 0.802332 0.181958 0.104 Uiso 1 1 calc R U . . .
H26C H 0.165879 0.732080 0.073427 0.104 Uiso 1 1 calc R U . . .
C53 C 0.03290(19) 0.7582(3) 0.6720(2) 0.0743(8) Uani 1 1 d . . . . .
H53 H -0.021274 0.784272 0.662441 0.089 Uiso 1 1 calc R U . . .
C41 C -0.07447(19) 0.7399(2) 0.1920(2) 0.0728(7) Uani 1 1 d . . . . .
H41A H -0.020929 0.732554 0.231783 0.109 Uiso 1 1 calc R U . . .
H41B H -0.118606 0.666648 0.137804 0.109 Uiso 1 1 calc R U . . .
H41C H -0.120332 0.769687 0.229984 0.109 Uiso 1 1 calc R U . . .
C39 C 0.49687(19) 0.3097(3) 0.3866(2) 0.0746(8) Uani 1 1 d . . . . .
H39 H 0.496896 0.315040 0.447864 0.090 Uiso 1 1 calc R U . . .
C50 C 0.1931(2) 0.6839(3) 0.7020(2) 0.0790(8) Uani 1 1 d . . . . .
H50 H 0.247777 0.658450 0.711265 0.095 Uiso 1 1 calc R U . . .
C45 C 0.0871(2) 0.9683(3) 0.0890(2) 0.0830(8) Uani 1 1 d . . . . .
H45 H 0.121853 1.018322 0.066698 0.100 Uiso 1 1 calc R U . . .
C44 C 0.0130(2) 0.8602(3) 0.0242(2) 0.0852(9) Uani 1 1 d . . . . .
H44 H -0.002170 0.837048 -0.042294 0.102 Uiso 1 1 calc R U . . .
C46 C 0.1091(2) 1.0011(2) 0.1863(2) 0.0754(7) Uani 1 1 d . . . . .
H46 H 0.159760 1.073594 0.230647 0.091 Uiso 1 1 calc R U . . .
C52 C 0.0463(2) 0.6750(3) 0.5948(2) 0.0875(10) Uani 1 1 d . . . . .
H52 H 0.001390 0.643688 0.532674 0.105 Uiso 1 1 calc R U . . .
C51 C 0.1270(3) 0.6377(3) 0.6096(2) 0.0904(9) Uani 1 1 d . . . . .
H51 H 0.137026 0.581036 0.557261 0.108 Uiso 1 1 calc R U . . .
C34 C 0.4153(2) 0.0805(2) 0.1262(2) 0.1009(10) Uani 1 1 d . . . . .
H34A H 0.470622 0.072797 0.091714 0.151 Uiso 1 1 calc R U . . .
H34B H 0.352239 0.072616 0.084460 0.151 Uiso 1 1 calc R U . . .
H34C H 0.394932 0.022527 0.145923 0.151 Uiso 1 1 calc R U . . .
C48 C 0.2490(2) 0.8168(3) 0.8819(2) 0.0983(10) Uani 1 1 d . . . . .
H48A H 0.215067 0.773322 0.912464 0.147 Uiso 1 1 calc R U . . .
H48B H 0.256648 0.894164 0.919185 0.147 Uiso 1 1 calc R U . . .
H48C H 0.319906 0.814523 0.878641 0.147 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
P1 O3 1.6903(12) . ?
P1 O1 1.4640(14) . ?
P1 O2 1.4722(14) . ?
P1 C1 1.8242(17) . ?
P2 O3 1.5599(12) . ?
P2 C33 1.759(2) . ?
P2 C32 1.7768(19) . ?
P2 C31 1.762(2) . ?
C7 C12 1.405(2) . ?
C7 C6 1.512(2) . ?
C7 C8 1.412(2) . ?
C2 C19 1.508(2) . ?
C2 C1 1.405(2) . ?
C2 C3 1.396(2) . ?
C12 C11 1.394(2) . ?
C12 C16 1.521(2) . ?
C6 C1 1.417(2) . ?
C6 C5 1.382(2) . ?
C19 C20 1.401(2) . ?
C19 C24 1.403(2) . ?
C20 C28 1.517(3) . ?
C20 C21 1.392(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.520(2) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(2) . ?
C4 C5 1.383(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(2) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C24 C25 1.520(3) . ?
C24 C23 1.399(2) . ?
C10 H10 0.9300 . ?
C16 H16 0.9800 . ?
C16 C18 1.531(3) . ?
C16 C17 1.523(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.518(3) . ?
C13 C15 1.531(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.529(3) . ?
C28 C30 1.525(3) . ?
C25 H25 0.9800 . ?
C25 C27 1.520(3) . ?
C25 C26 1.519(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C42 C47 1.379(3) . ?
C42 C43 1.374(3) . ?
C42 C41 1.496(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.375(3) . ?
C36 C37 1.373(3) . ?
C49 C54 1.375(3) . ?
C49 C50 1.380(4) . ?
C49 C48 1.498(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.370(3) . ?
C35 C40 1.378(3) . ?
C35 C34 1.485(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.368(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C43 H43 0.9300 . ?
C43 C44 1.375(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.385(4) . ?
C54 H54 0.9300 . ?
C54 C53 1.368(4) . ?
C40 H40 0.9300 . ?
C40 C39 1.376(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C53 H53 0.9300 . ?
C53 C52 1.359(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.379(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.377(4) . ?
C45 C46 1.365(4) . ?
C44 H44 0.9300 . ?
C46 H46 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.373(4) . ?
C51 H51 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?

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
O3 P1 C1 101.33(7) . . ?
O1 P1 O3 105.06(7) . . ?
O1 P1 O2 122.41(9) . . ?
O1 P1 C1 111.33(8) . . ?
O2 P1 O3 105.13(7) . . ?
O2 P1 C1 109.17(8) . . ?
O3 P2 C33 111.36(8) . . ?
O3 P2 C32 105.01(9) . . ?
O3 P2 C31 111.77(8) . . ?
C33 P2 C32 109.28(10) . . ?
C33 P2 C31 110.40(10) . . ?
C31 P2 C32 108.83(10) . . ?
P2 O3 P1 125.85(8) . . ?
C12 C7 C6 121.56(15) . . ?
C12 C7 C8 120.68(15) . . ?
C8 C7 C6 117.62(14) . . ?
C1 C2 C19 126.69(16) . . ?
C3 C2 C19 113.78(15) . . ?
C3 C2 C1 119.44(15) . . ?
C7 C12 C16 121.58(15) . . ?
C11 C12 C7 118.38(16) . . ?
C11 C12 C16 119.96(15) . . ?
C1 C6 C7 122.73(15) . . ?
C5 C6 C7 116.75(14) . . ?
C5 C6 C1 120.26(15) . . ?
C20 C19 C2 119.61(16) . . ?
C20 C19 C24 121.04(15) . . ?
C24 C19 C2 119.07(15) . . ?
C2 C1 P1 126.77(12) . . ?
C2 C1 C6 118.33(15) . . ?
C6 C1 P1 114.90(12) . . ?
C19 C20 C28 121.53(15) . . ?
C21 C20 C19 118.54(17) . . ?
C21 C20 C28 119.92(16) . . ?
C7 C8 C13 122.59(15) . . ?
C9 C8 C7 118.36(16) . . ?
C9 C8 C13 118.95(16) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.11(17) . . ?
C10 C11 H11 119.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.98(17) . . ?
C5 C4 H4 120.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.33(17) . . ?
C10 C9 H9 119.3 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.72(16) . . ?
C4 C3 H3 119.1 . . ?
C6 C5 C4 121.12(15) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C19 C24 C25 121.39(15) . . ?
C23 C24 C19 118.28(17) . . ?
C23 C24 C25 120.30(17) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.13(16) . . ?
C9 C10 H10 119.9 . . ?
C12 C16 H16 107.5 . . ?
C12 C16 C18 112.77(16) . . ?
C12 C16 C17 110.75(14) . . ?
C18 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C17 C16 C18 110.45(16) . . ?
C8 C13 H13 107.6 . . ?
C8 C13 C15 110.13(15) . . ?
C14 C13 C8 113.20(16) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.61(16) . . ?
C15 C13 H13 107.6 . . ?
C20 C28 H28 107.5 . . ?
C20 C28 C29 111.81(16) . . ?
C20 C28 C30 111.64(17) . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C30 C28 C29 110.63(16) . . ?
C24 C25 H25 107.3 . . ?
C24 C25 C27 110.59(17) . . ?
C27 C25 H25 107.3 . . ?
C26 C25 C24 114.17(16) . . ?
C26 C25 H25 107.3 . . ?
C26 C25 C27 109.86(17) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.91(18) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.50(17) . . ?
C23 C22 H22 119.8 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.70(18) . . ?
C22 C23 H23 119.7 . . ?
P2 C33 H33A 109.5 . . ?
P2 C33 H33B 109.5 . . ?
P2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C42 C41 120.8(2) . . ?
C43 C42 C47 117.9(2) . . ?
C43 C42 C41 121.3(2) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P2 C32 H32A 109.5 . . ?
P2 C32 H32B 109.5 . . ?
P2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P2 C31 H31A 109.5 . . ?
P2 C31 H31B 109.5 . . ?
P2 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C35 121.9(2) . . ?
C54 C49 C50 117.6(2) . . ?
C54 C49 C48 121.1(3) . . ?
C50 C49 C48 121.4(3) . . ?
C42 C47 H47 119.3 . . ?
C46 C47 C42 121.5(2) . . ?
C46 C47 H47 119.3 . . ?
C36 C35 C40 117.6(2) . . ?
C36 C35 C34 121.5(3) . . ?
C40 C35 C34 120.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(2) . . ?
C44 C43 H43 119.6 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.4(2) . . ?
C39 C40 H40 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.6 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.3(3) . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.1(3) . . ?
C45 C46 H46 119.9 . . ?
C53 C52 H52 120.4 . . ?
C53 C52 C51 119.3(3) . . ?
C51 C52 H52 120.4 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 P1 C1 C2 2.39(16) . . . . ?
O3 P1 C1 C6 -176.92(12) . . . . ?
O1 P1 O3 P2 -59.30(12) . . . . ?
O1 P1 C1 C2 -108.87(16) . . . . ?
O1 P1 C1 C6 71.81(14) . . . . ?
O2 P1 O3 P2 71.07(12) . . . . ?
O2 P1 C1 C2 112.97(15) . . . . ?
O2 P1 C1 C6 -66.34(14) . . . . ?
C7 C12 C11 C10 0.1(3) . . . . ?
C7 C12 C16 C18 -138.40(16) . . . . ?
C7 C12 C16 C17 97.25(19) . . . . ?
C7 C6 C1 P1 -10.9(2) . . . . ?
C7 C6 C1 C2 169.77(15) . . . . ?
C7 C6 C5 C4 -172.94(15) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C13 C14 125.20(18) . . . . ?
C7 C8 C13 C15 -110.41(18) . . . . ?
C2 C19 C20 C28 8.8(2) . . . . ?
C2 C19 C20 C21 -172.07(16) . . . . ?
C2 C19 C24 C25 -6.3(2) . . . . ?
C2 C19 C24 C23 171.55(17) . . . . ?
C12 C7 C6 C1 95.9(2) . . . . ?
C12 C7 C6 C5 -89.98(19) . . . . ?
C12 C7 C8 C9 -0.9(2) . . . . ?
C12 C7 C8 C13 175.43(15) . . . . ?
C12 C11 C10 C9 -0.5(3) . . . . ?
C6 C7 C12 C11 176.21(15) . . . . ?
C6 C7 C12 C16 -0.6(2) . . . . ?
C6 C7 C8 C9 -176.70(15) . . . . ?
C6 C7 C8 C13 -0.4(2) . . . . ?
C19 C2 C1 P1 8.6(3) . . . . ?
C19 C2 C1 C6 -172.15(16) . . . . ?
C19 C2 C3 C4 175.36(15) . . . . ?
C19 C20 C28 C29 -117.18(18) . . . . ?
C19 C20 C28 C30 118.28(18) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C24 C25 C27 94.5(2) . . . . ?
C19 C24 C25 C26 -140.96(19) . . . . ?
C19 C24 C23 C22 1.2(3) . . . . ?
C1 P1 O3 P2 -175.29(10) . . . . ?
C1 C2 C19 C20 -104.3(2) . . . . ?
C1 C2 C19 C24 81.8(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C20 C19 C24 C25 179.87(16) . . . . ?
C20 C19 C24 C23 -2.3(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C8 C7 C12 C11 0.6(2) . . . . ?
C8 C7 C12 C16 -176.22(15) . . . . ?
C8 C7 C6 C1 -88.41(20) . . . . ?
C8 C7 C6 C5 85.77(19) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C11 C12 C16 C18 44.8(2) . . . . ?
C11 C12 C16 C17 -79.5(2) . . . . ?
C9 C8 C13 C14 -58.5(2) . . . . ?
C9 C8 C13 C15 65.9(2) . . . . ?
C3 C2 C19 C20 79.2(2) . . . . ?
C3 C2 C19 C24 -94.69(19) . . . . ?
C3 C2 C1 P1 -175.10(13) . . . . ?
C3 C2 C1 C6 4.2(2) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C5 C6 C1 P1 175.17(13) . . . . ?
C5 C6 C1 C2 -4.2(2) . . . . ?
C5 C4 C3 C2 -1.5(3) . . . . ?
C24 C19 C20 C28 -177.44(16) . . . . ?
C24 C19 C20 C21 1.7(3) . . . . ?
C16 C12 C11 C10 177.00(16) . . . . ?
C13 C8 C9 C10 -175.95(16) . . . . ?
C28 C20 C21 C22 179.12(18) . . . . ?
C25 C24 C23 C22 179.06(18) . . . . ?
C21 C20 C28 C29 63.7(2) . . . . ?
C21 C20 C28 C30 -60.9(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C23 C24 C25 C27 -83.3(2) . . . . ?
C23 C24 C25 C26 41.2(3) . . . . ?
C33 P2 O3 P1 -61.74(12) . . . . ?
C42 C47 C46 C45 1.0(4) . . . . ?
C42 C43 C44 C45 0.2(4) . . . . ?
C32 P2 O3 P1 -179.91(11) . . . . ?
C31 P2 O3 P1 62.26(13) . . . . ?
C36 C35 C40 C39 0.1(3) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C49 C54 C53 C52 -0.5(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C47 C42 C43 C44 0.0(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C35 C40 C39 C38 0.9(4) . . . . ?
C37 C36 C35 C40 -0.7(3) . . . . ?
C37 C36 C35 C34 178.1(2) . . . . ?
C37 C38 C39 C40 -1.2(3) . . . . ?
C43 C42 C47 C46 -0.5(3) . . . . ?
C54 C49 C50 C51 -1.2(4) . . . . ?
C54 C53 C52 C51 -0.4(4) . . . . ?
C53 C52 C51 C50 0.3(4) . . . . ?
C41 C42 C47 C46 -179.8(2) . . . . ?
C41 C42 C43 C44 179.2(2) . . . . ?
C50 C49 C54 C53 1.2(3) . . . . ?
C44 C45 C46 C47 -0.9(4) . . . . ?
C46 C45 C44 C43 0.3(4) . . . . ?
C34 C35 C40 C39 -178.8(2) . . . . ?
C48 C49 C54 C53 -178.8(2) . . . . ?
C48 C49 C50 C51 178.8(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '100.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '34.0 cm'
_STOE_detector_size_y            '34.0 cm'
_STOE_evaluation_integration_A   12.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.2
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 58.6
_STOE_evaluation_LANA_max_2theta_desired 58.6
_STOE_evaluation_LANA_mean_redundancy 2.4
_STOE_evaluation_LANA_number_refls_after_OR 31316
_STOE_evaluation_LANA_number_refls_outliers 2703
_STOE_evaluation_LANA_number_refls_total 34019
_STOE_evaluation_LANA_number_refls_unique 13100
_STOE_evaluation_LANA_number_refls_written 31316
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.1   12.3   18.5   24.7   30.9   37.1   43.3   49.5   55.7
#----------------------------------------------------------------------------
<Resolution>    5.77   3.20   2.18   1.64   1.33   1.11   0.96   0.85   0.76
N(total)         163    589   1332   2282   3439   4706   6153   7503   7852
<Redundancy>     2.4    2.4    2.4    2.4    2.4    2.4    2.4    2.4    2.4
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0  100.0   99.9   93.1
<I/sigma>      295.1  165.1   55.8   26.4   16.0    9.1    3.4    1.7    0.8
R(int)         0.018  0.016  0.016  0.022  0.031  0.042  0.102  0.178  0.308
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     ks1565
_STOE_measurement_max_exposure_per_frame '900.0 s'
_STOE_measurement_mean_exposure_per_frame '900.0 s'
_STOE_measurement_min_exposure_per_frame '900.0 s'
_STOE_measurement_total_exposure_time '65.0 h'
_STOE_measurement_total_frame_number 260
_STOE_measurement_total_run_number 2
_STOE_measurement_tube_power     '1.5 kW'
