# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Ohtsuki
_database_code_depnum_ccdc_archive 'CCDC 1952284'
loop_
_audit_author_name
_audit_author_address
'Shigekazu Ito'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H64 Br2 P2'
_chemical_formula_weight         790.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4258(11)
_cell_length_b                   10.0015(8)
_cell_length_c                   26.8115(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.829(2)
_cell_angle_gamma                90
_cell_volume                     4127.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    279
_cell_measurement_theta_min      3.046
_cell_measurement_theta_max      27.478

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.068
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  RAXIS-Rapid
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34209
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             8464
_reflns_number_gt                4993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8464
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.89841(4) 0.55606(7) 0.77334(2) 0.0325(2) Uani 1 1 d . . . . .
Br2 Br 0.99254(5) 0.65510(8) 0.54119(2) 0.0368(2) Uani 1 1 d . . . . .
P2 P 0.89979(11) 0.60324(18) 0.64121(6) 0.0268(4) Uani 1 1 d . . . . .
P1 P 0.73228(11) 0.39722(19) 0.72968(6) 0.0290(4) Uani 1 1 d . . . . .
C11 C 0.7735(4) 0.3851(7) 0.8808(2) 0.0277(14) Uani 1 1 d . . . . .
H11 H 0.8009 0.3263 0.9049 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7543(4) 0.3372(7) 0.8320(2) 0.0257(14) Uani 1 1 d . . . . .
C26 C 0.7786(4) 0.8014(7) 0.6227(2) 0.0263(14) Uani 1 1 d . . . . .
C25 C 0.7952(5) 0.6660(7) 0.6102(2) 0.0297(15) Uani 1 1 d . . . . .
C30 C 0.7287(4) 0.5883(8) 0.5857(2) 0.0311(15) Uani 1 1 d . . . . .
C28 C 0.6254(4) 0.7765(8) 0.5952(3) 0.0307(15) Uani 1 1 d . . . . .
C1 C 0.8312(4) 0.4629(7) 0.7223(2) 0.0271(15) Uani 1 1 d . . . . .
C7 C 0.7189(4) 0.4287(7) 0.7964(2) 0.0285(15) Uani 1 1 d . . . . .
C31 C 0.8450(5) 0.9074(7) 0.6452(2) 0.0297(15) Uani 1 1 d . . . . .
C8 C 0.6826(4) 0.5549(7) 0.8128(2) 0.0269(14) Uani 1 1 d . . . . .
C9 C 0.7046(4) 0.5931(7) 0.8616(2) 0.0278(14) Uani 1 1 d . . . . .
H9 H 0.6848 0.6773 0.8726 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0086(5) 0.3209(8) 0.6384(3) 0.0337(16) Uani 1 1 d . . . . .
H4 H 1.0668 0.2860 0.6495 0.040 Uiso 1 1 calc R U . . .
H4A H 0.9748 0.2460 0.6228 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7861(5) 0.5653(8) 0.9485(3) 0.0360(17) Uani 1 1 d . . . . .
C5 C 0.9630(4) 0.3683(7) 0.6849(2) 0.0295(15) Uani 1 1 d . . . . .
H5 H 1.0030 0.4283 0.7047 0.035 Uiso 1 1 calc R U . . .
H5A H 0.9521 0.2894 0.7059 0.035 Uiso 1 1 calc R U . . .
C29 C 0.6427(5) 0.6435(7) 0.5814(3) 0.0327(15) Uani 1 1 d . . . . .
H29 H 0.5959 0.5888 0.5688 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7760(6) 0.1045(8) 0.8706(3) 0.0380(17) Uani 1 1 d . . . . .
H24 H 0.8214 0.1402 0.8942 0.057 Uiso 1 1 calc R U . . .
H24A H 0.7198 0.1087 0.8856 0.057 Uiso 1 1 calc R U . . .
H24B H 0.7893 0.0114 0.8628 0.057 Uiso 1 1 calc R U . . .
C42 C 0.8178(5) 0.3912(8) 0.5486(3) 0.0374(17) Uani 1 1 d . . . . .
H42 H 0.8514 0.4577 0.5312 0.056 Uiso 1 1 calc R U . . .
H42A H 0.8486 0.3681 0.5806 0.056 Uiso 1 1 calc R U . . .
H42B H 0.8103 0.3108 0.5279 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6943(5) 0.8521(7) 0.6130(3) 0.0317(15) Uani 1 1 d . . . . .
H27 H 0.6847 0.9443 0.6191 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9721(4) 0.5392(7) 0.5960(2) 0.0299(15) Uani 1 1 d . . . . .
C6 C 0.8755(4) 0.4431(7) 0.6733(2) 0.0284(14) Uani 1 1 d . . . . .
H6 H 0.8371 0.3870 0.6502 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7546(4) 0.5135(7) 0.8954(2) 0.0299(15) Uani 1 1 d . . . . .
C3 C 1.0192(5) 0.4256(8) 0.6000(3) 0.0351(16) Uani 1 1 d . . . . .
H3 H 1.0620 0.4115 0.5766 0.042 Uiso 1 1 calc R U . . .
C39 C 0.7290(5) 0.4489(8) 0.5581(3) 0.0344(16) Uani 1 1 d . . . . .
C23 C 0.8609(5) 0.1688(8) 0.8003(3) 0.0382(17) Uani 1 1 d . . . . .
H23 H 0.9060 0.2109 0.8225 0.057 Uiso 1 1 calc R U . . .
H23A H 0.8728 0.0728 0.7978 0.057 Uiso 1 1 calc R U . . .
H23B H 0.8607 0.2094 0.7670 0.057 Uiso 1 1 calc R U . . .
C33 C 0.9286(5) 0.9147(8) 0.6171(3) 0.0359(17) Uani 1 1 d . . . . .
H33 H 0.9561 0.8263 0.6171 0.054 Uiso 1 1 calc R U . . .
H33A H 0.9144 0.9432 0.5825 0.054 Uiso 1 1 calc R U . . .
H33B H 0.9688 0.9792 0.6337 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8687(5) 0.8828(8) 0.7021(2) 0.0361(17) Uani 1 1 d . . . . .
H34 H 0.8153 0.8782 0.7199 0.054 Uiso 1 1 calc R U . . .
H34A H 0.9005 0.7984 0.7064 0.054 Uiso 1 1 calc R U . . .
H34B H 0.9050 0.9564 0.7156 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7718(4) 0.1895(6) 0.8215(2) 0.0256(13) Uani 1 1 d . . . . .
C32 C 0.8082(5) 1.0528(9) 0.6424(3) 0.0434(19) Uani 1 1 d . . . . .
H32 H 0.7542 1.0568 0.6596 0.065 Uiso 1 1 calc R U . . .
H32A H 0.8508 1.1144 0.6584 0.065 Uiso 1 1 calc R U . . .
H32B H 0.7964 1.0784 0.6073 0.065 Uiso 1 1 calc R U . . .
C41 C 0.6762(5) 0.3457(9) 0.5852(3) 0.0401(18) Uani 1 1 d . . . . .
H41 H 0.6191 0.3832 0.5912 0.060 Uiso 1 1 calc R U . . .
H41A H 0.6686 0.2652 0.5645 0.060 Uiso 1 1 calc R U . . .
H41B H 0.7069 0.3226 0.6172 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6230(5) 0.6441(8) 0.7787(3) 0.0345(16) Uani 1 1 d . . . . .
C40 C 0.6853(6) 0.4652(9) 0.5044(3) 0.0416(18) Uani 1 1 d . . . . .
H40 H 0.6268 0.5023 0.5064 0.062 Uiso 1 1 calc R U . . .
H40A H 0.7201 0.5258 0.4851 0.062 Uiso 1 1 calc R U . . .
H40B H 0.6814 0.3778 0.4879 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5710(6) 0.7398(8) 0.8095(3) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.5374 0.6884 0.8327 0.068 Uiso 1 1 calc R U . . .
H16A H 0.6108 0.8001 0.8285 0.068 Uiso 1 1 calc R U . . .
H16B H 0.5313 0.7922 0.7871 0.068 Uiso 1 1 calc R U . . .
C20 C 0.8859(5) 0.5507(10) 0.9547(3) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.9019 0.4574 0.9490 0.071 Uiso 1 1 calc R U . . .
H20A H 0.9126 0.6082 0.9305 0.071 Uiso 1 1 calc R U . . .
H20B H 0.9064 0.5771 0.9887 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6995(5) 0.1251(9) 0.7879(3) 0.0422(19) Uani 1 1 d . . . . .
H22 H 0.7136 0.0310 0.7823 0.063 Uiso 1 1 calc R U . . .
H22A H 0.6444 0.1309 0.8040 0.063 Uiso 1 1 calc R U . . .
H22B H 0.6940 0.1721 0.7557 0.063 Uiso 1 1 calc R U . . .
C14 C 0.5555(5) 0.5583(10) 0.7479(3) 0.053(2) Uani 1 1 d . . . . .
H14 H 0.5228 0.5040 0.7705 0.079 Uiso 1 1 calc R U . . .
H14A H 0.5155 0.6170 0.7282 0.079 Uiso 1 1 calc R U . . .
H14B H 0.5855 0.4996 0.7254 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7456(6) 0.4801(9) 0.9873(3) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.7608 0.3862 0.9823 0.074 Uiso 1 1 calc R U . . .
H19A H 0.7673 0.5088 1.0208 0.074 Uiso 1 1 calc R U . . .
H19B H 0.6823 0.4903 0.9839 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5273(7) 0.9787(12) 0.5971(5) 0.076(3) Uani 1 1 d . . . . .
H38 H 0.5666 1.0269 0.5762 0.114 Uiso 1 1 calc R U . . .
H38A H 0.4677 1.0106 0.5898 0.114 Uiso 1 1 calc R U . . .
H38B H 0.5446 0.9947 0.6325 0.114 Uiso 1 1 calc R U . . .
C35 C 0.5317(5) 0.8297(9) 0.5861(3) 0.0406(18) Uani 1 1 d . . . . .
C37 C 0.5010(7) 0.8117(12) 0.5301(4) 0.068(3) Uani 1 1 d . . . . .
H37 H 0.5382 0.8647 0.5094 0.101 Uiso 1 1 calc R U . . .
H37A H 0.5048 0.7172 0.5210 0.101 Uiso 1 1 calc R U . . .
H37B H 0.4407 0.8421 0.5247 0.101 Uiso 1 1 calc R U . . .
C15 C 0.6737(6) 0.7281(9) 0.7437(3) 0.050(2) Uani 1 1 d . . . . .
H15 H 0.7079 0.6695 0.7233 0.075 Uiso 1 1 calc R U . . .
H15A H 0.6331 0.7806 0.7218 0.075 Uiso 1 1 calc R U . . .
H15B H 0.7126 0.7886 0.7632 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7614(7) 0.7079(10) 0.9572(3) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.7870 0.7652 0.9325 0.087 Uiso 1 1 calc R U . . .
H18A H 0.6980 0.7166 0.9540 0.087 Uiso 1 1 calc R U . . .
H18B H 0.7831 0.7351 0.9909 0.087 Uiso 1 1 calc R U . . .
C36 C 0.4726(7) 0.7463(13) 0.6169(5) 0.084(4) Uani 1 1 d . . . . .
H36 H 0.4783 0.6517 0.6082 0.127 Uiso 1 1 calc R U . . .
H36A H 0.4891 0.7587 0.6526 0.127 Uiso 1 1 calc R U . . .
H36B H 0.4122 0.7746 0.6099 0.127 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
Br1 C1 1.905(7) . ?
Br2 C2 1.914(7) . ?
P2 C2 1.818(6) . ?
P2 C6 1.868(7) . ?
P2 C25 1.872(8) . ?
P1 C1 1.685(7) . ?
P1 C7 1.840(6) . ?
C11 C10 1.379(10) . ?
C11 C12 1.406(9) . ?
C11 H11 0.9500 . ?
C12 C7 1.408(10) . ?
C12 C21 1.531(9) . ?
C26 C27 1.404(10) . ?
C26 C25 1.422(10) . ?
C26 C31 1.567(10) . ?
C25 C30 1.414(10) . ?
C30 C29 1.434(10) . ?
C30 C39 1.579(10) . ?
C28 C27 1.364(10) . ?
C28 C29 1.411(10) . ?
C28 C35 1.545(10) . ?
C1 C6 1.533(8) . ?
C7 C8 1.460(10) . ?
C31 C33 1.539(9) . ?
C31 C32 1.561(11) . ?
C31 C34 1.564(9) . ?
C8 C9 1.383(9) . ?
C8 C13 1.537(10) . ?
C9 C10 1.400(10) . ?
C9 H9 0.9500 . ?
C4 C3 1.486(10) . ?
C4 C5 1.545(9) . ?
C4 H4 0.9900 . ?
C4 H4A 0.9900 . ?
C17 C18 1.498(12) . ?
C17 C19 1.512(10) . ?
C17 C20 1.543(12) . ?
C17 C10 1.561(9) . ?
C5 C6 1.556(9) . ?
C5 H5 0.9900 . ?
C5 H5A 0.9900 . ?
C29 H29 0.9500 . ?
C24 C21 1.564(9) . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C42 C39 1.522(10) . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C27 H27 0.9500 . ?
C2 C3 1.349(11) . ?
C6 H6 1.0000 . ?
C3 H3 0.9500 . ?
C39 C41 1.529(10) . ?
C39 C40 1.557(10) . ?
C23 C21 1.537(9) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C21 C22 1.530(10) . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C13 C15 1.516(10) . ?
C13 C16 1.527(10) . ?
C13 C14 1.545(12) . ?
C40 H40 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C20 H20 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C38 C35 1.522(14) . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C35 C36 1.519(12) . ?
C35 C37 1.554(13) . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 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
C2 P2 C6 99.0(3) . . ?
C2 P2 C25 111.8(3) . . ?
C6 P2 C25 107.4(3) . . ?
C1 P1 C7 102.0(3) . . ?
C10 C11 C12 123.1(6) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 117.3(6) . . ?
C11 C12 C21 118.1(6) . . ?
C7 C12 C21 124.6(6) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 C31 113.6(6) . . ?
C25 C26 C31 127.7(6) . . ?
C30 C25 C26 119.7(6) . . ?
C30 C25 P2 126.8(6) . . ?
C26 C25 P2 112.2(5) . . ?
C25 C30 C29 117.7(7) . . ?
C25 C30 C39 132.7(6) . . ?
C29 C30 C39 109.5(6) . . ?
C27 C28 C29 117.3(6) . . ?
C27 C28 C35 124.3(7) . . ?
C29 C28 C35 118.3(7) . . ?
C6 C1 P1 120.6(5) . . ?
C6 C1 Br1 115.2(5) . . ?
P1 C1 Br1 124.1(3) . . ?
C12 C7 C8 119.7(6) . . ?
C12 C7 P1 119.0(5) . . ?
C8 C7 P1 120.8(5) . . ?
C33 C31 C32 104.3(6) . . ?
C33 C31 C34 109.6(6) . . ?
C32 C31 C34 104.7(6) . . ?
C33 C31 C26 113.1(6) . . ?
C32 C31 C26 112.7(6) . . ?
C34 C31 C26 111.8(5) . . ?
C9 C8 C7 116.7(6) . . ?
C9 C8 C13 120.0(6) . . ?
C7 C8 C13 123.2(6) . . ?
C8 C9 C10 123.1(6) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C3 C4 C5 114.9(6) . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
H4 C4 H4A 107.5 . . ?
C18 C17 C19 107.9(7) . . ?
C18 C17 C20 109.6(7) . . ?
C19 C17 C20 109.1(7) . . ?
C18 C17 C10 113.0(7) . . ?
C19 C17 C10 108.8(6) . . ?
C20 C17 C10 108.4(6) . . ?
C4 C5 C6 115.0(5) . . ?
C4 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
C4 C5 H5A 108.5 . . ?
C6 C5 H5A 108.5 . . ?
H5 C5 H5A 107.5 . . ?
C28 C29 C30 122.2(6) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C21 C24 H24 109.5 . . ?
C21 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C39 C42 H42 109.5 . . ?
C39 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C28 C27 C26 123.7(7) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C3 C2 P2 126.5(5) . . ?
C3 C2 Br2 117.1(5) . . ?
P2 C2 Br2 116.0(4) . . ?
C1 C6 C5 108.8(5) . . ?
C1 C6 P2 113.5(5) . . ?
C5 C6 P2 107.8(5) . . ?
C1 C6 H6 108.9 . . ?
C5 C6 H6 108.9 . . ?
P2 C6 H6 108.9 . . ?
C11 C10 C9 117.6(6) . . ?
C11 C10 C17 120.6(7) . . ?
C9 C10 C17 121.8(6) . . ?
C2 C3 C4 124.4(6) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C42 C39 C41 109.7(7) . . ?
C42 C39 C40 103.0(6) . . ?
C41 C39 C40 107.3(6) . . ?
C42 C39 C30 116.4(6) . . ?
C41 C39 C30 110.8(6) . . ?
C40 C39 C30 109.1(6) . . ?
C21 C23 H23 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C31 C33 H33 109.5 . . ?
C31 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C34 H34 109.5 . . ?
C31 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C22 C21 C12 112.6(6) . . ?
C22 C21 C23 111.1(6) . . ?
C12 C21 C23 111.8(6) . . ?
C22 C21 C24 104.7(6) . . ?
C12 C21 C24 111.6(5) . . ?
C23 C21 C24 104.6(6) . . ?
C31 C32 H32 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C39 C41 H41 109.5 . . ?
C39 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C15 C13 C16 107.4(7) . . ?
C15 C13 C8 112.2(6) . . ?
C16 C13 C8 111.0(6) . . ?
C15 C13 C14 109.4(7) . . ?
C16 C13 C14 106.1(7) . . ?
C8 C13 C14 110.5(7) . . ?
C39 C40 H40 109.5 . . ?
C39 C40 H40A 109.5 . . ?
H40 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C13 C16 H16 109.5 . . ?
C13 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C20 H20 109.5 . . ?
C17 C20 H20A 109.5 . . ?
H20 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C22 H22 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C17 C19 H19 109.5 . . ?
C17 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C35 C38 H38 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C35 C38 113.4(9) . . ?
C36 C35 C28 108.3(7) . . ?
C38 C35 C28 111.1(7) . . ?
C36 C35 C37 107.9(9) . . ?
C38 C35 C37 106.6(8) . . ?
C28 C35 C37 109.5(7) . . ?
C35 C37 H37 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C18 H18 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C35 C36 H36 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 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
C10 C11 C12 C7 3.9(10) . . . . ?
C10 C11 C12 C21 -175.1(6) . . . . ?
C27 C26 C25 C30 3.8(9) . . . . ?
C31 C26 C25 C30 -173.8(6) . . . . ?
C27 C26 C25 P2 -164.3(5) . . . . ?
C31 C26 C25 P2 18.1(8) . . . . ?
C2 P2 C25 C30 68.9(6) . . . . ?
C6 P2 C25 C30 -38.6(6) . . . . ?
C2 P2 C25 C26 -124.0(5) . . . . ?
C6 P2 C25 C26 128.5(5) . . . . ?
C26 C25 C30 C29 -9.6(9) . . . . ?
P2 C25 C30 C29 156.7(5) . . . . ?
C26 C25 C30 C39 166.7(6) . . . . ?
P2 C25 C30 C39 -27.1(10) . . . . ?
C7 P1 C1 C6 171.8(5) . . . . ?
C7 P1 C1 Br1 -4.5(5) . . . . ?
C11 C12 C7 C8 -16.1(9) . . . . ?
C21 C12 C7 C8 162.9(6) . . . . ?
C11 C12 C7 P1 155.9(5) . . . . ?
C21 C12 C7 P1 -25.1(8) . . . . ?
C1 P1 C7 C12 -84.6(6) . . . . ?
C1 P1 C7 C8 87.3(6) . . . . ?
C27 C26 C31 C33 -129.1(6) . . . . ?
C25 C26 C31 C33 48.7(9) . . . . ?
C27 C26 C31 C32 -11.1(8) . . . . ?
C25 C26 C31 C32 166.7(6) . . . . ?
C27 C26 C31 C34 106.6(7) . . . . ?
C25 C26 C31 C34 -75.7(8) . . . . ?
C12 C7 C8 C9 16.0(9) . . . . ?
P1 C7 C8 C9 -155.7(5) . . . . ?
C12 C7 C8 C13 -164.2(6) . . . . ?
P1 C7 C8 C13 24.0(9) . . . . ?
C7 C8 C9 C10 -3.8(9) . . . . ?
C13 C8 C9 C10 176.5(6) . . . . ?
C3 C4 C5 C6 50.8(9) . . . . ?
C27 C28 C29 C30 0.1(10) . . . . ?
C35 C28 C29 C30 176.2(6) . . . . ?
C25 C30 C29 C28 7.7(10) . . . . ?
C39 C30 C29 C28 -169.4(6) . . . . ?
C29 C28 C27 C26 -6.5(10) . . . . ?
C35 C28 C27 C26 177.7(6) . . . . ?
C25 C26 C27 C28 4.6(10) . . . . ?
C31 C26 C27 C28 -177.4(6) . . . . ?
C6 P2 C2 C3 -23.5(8) . . . . ?
C25 P2 C2 C3 -136.3(7) . . . . ?
C6 P2 C2 Br2 163.9(4) . . . . ?
C25 P2 C2 Br2 51.0(5) . . . . ?
P1 C1 C6 C5 -119.8(6) . . . . ?
Br1 C1 C6 C5 56.8(7) . . . . ?
P1 C1 C6 P2 120.2(5) . . . . ?
Br1 C1 C6 P2 -63.2(6) . . . . ?
C4 C5 C6 C1 170.7(6) . . . . ?
C4 C5 C6 P2 -65.8(7) . . . . ?
C2 P2 C6 C1 167.1(5) . . . . ?
C25 P2 C6 C1 -76.6(5) . . . . ?
C2 P2 C6 C5 46.5(5) . . . . ?
C25 P2 C6 C5 162.8(4) . . . . ?
C12 C11 C10 C9 8.0(10) . . . . ?
C12 C11 C10 C17 -173.6(6) . . . . ?
C8 C9 C10 C11 -7.9(9) . . . . ?
C8 C9 C10 C17 173.7(6) . . . . ?
C18 C17 C10 C11 178.6(7) . . . . ?
C19 C17 C10 C11 -61.6(9) . . . . ?
C20 C17 C10 C11 56.9(9) . . . . ?
C18 C17 C10 C9 -3.1(10) . . . . ?
C19 C17 C10 C9 116.7(8) . . . . ?
C20 C17 C10 C9 -124.8(7) . . . . ?
P2 C2 C3 C4 10.8(12) . . . . ?
Br2 C2 C3 C4 -176.6(6) . . . . ?
C5 C4 C3 C2 -20.0(11) . . . . ?
C25 C30 C39 C42 -10.0(11) . . . . ?
C29 C30 C39 C42 166.5(6) . . . . ?
C25 C30 C39 C41 116.2(8) . . . . ?
C29 C30 C39 C41 -67.3(8) . . . . ?
C25 C30 C39 C40 -125.9(8) . . . . ?
C29 C30 C39 C40 50.6(8) . . . . ?
C11 C12 C21 C22 138.7(6) . . . . ?
C7 C12 C21 C22 -40.3(8) . . . . ?
C11 C12 C21 C23 -95.4(7) . . . . ?
C7 C12 C21 C23 85.6(8) . . . . ?
C11 C12 C21 C24 21.3(8) . . . . ?
C7 C12 C21 C24 -157.7(6) . . . . ?
C9 C8 C13 C15 100.1(8) . . . . ?
C7 C8 C13 C15 -79.7(9) . . . . ?
C9 C8 C13 C16 -20.1(9) . . . . ?
C7 C8 C13 C16 160.2(7) . . . . ?
C9 C8 C13 C14 -137.5(7) . . . . ?
C7 C8 C13 C14 42.8(8) . . . . ?
C27 C28 C35 C36 -122.3(9) . . . . ?
C29 C28 C35 C36 61.9(10) . . . . ?
C27 C28 C35 C38 2.9(11) . . . . ?
C29 C28 C35 C38 -172.9(8) . . . . ?
C27 C28 C35 C37 120.3(9) . . . . ?
C29 C28 C35 C37 -55.5(9) . . . . ?

_refine_diff_density_max         1.394
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.151

####################################################################### 
# 
# 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_dg570
_database_code_depnum_ccdc_archive 'CCDC 1954573'
loop_
_audit_author_name
_audit_author_address
'Brian O. Patrick'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5924)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H70 Cl2 P2 Pd, 2(C H2 Cl2)'
_chemical_formula_sum            'C46 H74 Cl6 P2 Pd'
_chemical_formula_weight         1008.09
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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                   9.4889(5)
_cell_length_b                   22.8642(11)
_cell_length_c                   23.9461(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.0020(10)
_cell_angle_gamma                90
_cell_volume                     5099.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.0594 before and 0.0551 after correction. The ratio of minimum to maximum transmission is 0.9407. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2112
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.712
_diffrn_reflns_theta_min         1.242
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9172
_reflns_number_total             13116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     878
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      0.982
_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)+(0.0333P)²+4.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C37 \\sim C40A-C37A \\sim C39-C37 \\sim C39A-C37A \\sim C38-C37 \\sim
C38A-C37A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=
 Sof(H40F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C37A)=1-FVAR(1)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C45(H45A,H45B), C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C13(H13), C29(H29), C31(H31)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F),
 C38A(H38D,H38E,H38F)
;
_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
Pd1 Pd 0.08351(2) 0.37741(2) 0.10567(2) 0.01047(6) Uani 1 1 d . . . . .
Cl1 Cl -0.12215(7) 0.32193(3) 0.06691(4) 0.02086(17) Uani 1 1 d . . . . .
Cl2 Cl -0.05830(7) 0.44722(3) 0.13983(3) 0.01728(16) Uani 1 1 d . . . . .
P1 P 0.23198(7) 0.30733(3) 0.08677(3) 0.01098(15) Uani 1 1 d . U . . .
P2 P 0.29275(7) 0.42919(3) 0.12461(3) 0.00973(15) Uani 1 1 d . U . . .
C1 C 0.4073(3) 0.31971(12) 0.10902(12) 0.0109(6) Uani 1 1 d . U . . .
C2 C 0.3106(3) 0.45222(12) 0.05293(12) 0.0109(6) Uani 1 1 d . U . . .
C3 C 0.4330(3) 0.44292(12) 0.03454(13) 0.0126(6) Uani 1 1 d . U . . .
H3 H 0.429229 0.451611 -0.004509 0.015 Uiso 1 1 calc R U . . .
C4 C 0.5754(3) 0.42096(13) 0.06558(13) 0.0137(6) Uani 1 1 d . U . . .
H4A H 0.648876 0.450971 0.062771 0.016 Uiso 1 1 calc R U . . .
H4B H 0.600432 0.385468 0.045899 0.016 Uiso 1 1 calc R U . . .
C5 C 0.5840(3) 0.40626(12) 0.12790(13) 0.0128(6) Uani 1 1 d . U . . .
H5A H 0.601304 0.442644 0.150588 0.015 Uiso 1 1 calc R U . . .
H5B H 0.666620 0.379871 0.140510 0.015 Uiso 1 1 calc R U . . .
C6 C 0.4465(3) 0.37671(12) 0.13964(12) 0.0097(5) Uani 1 1 d . U . . .
H6 H 0.463268 0.367971 0.181301 0.012 Uiso 1 1 calc R U . . .
C7 C 0.5250(3) 0.27701(12) 0.10453(13) 0.0143(6) Uani 1 1 d . U . . .
H7A H 0.577288 0.267178 0.142723 0.022 Uiso 1 1 calc R U . . .
H7B H 0.591163 0.294597 0.082520 0.022 Uiso 1 1 calc R U . . .
H7C H 0.483165 0.241404 0.085402 0.022 Uiso 1 1 calc R U . . .
C8 C 0.1787(3) 0.46998(13) 0.00990(13) 0.0151(6) Uani 1 1 d . U . . .
H8A H 0.093855 0.450665 0.019133 0.023 Uiso 1 1 calc R U . . .
H8B H 0.190648 0.458246 -0.028287 0.023 Uiso 1 1 calc R U . . .
H8C H 0.166456 0.512490 0.011057 0.023 Uiso 1 1 calc R U . . .
C9 C 0.2059(3) 0.23345(12) 0.05751(13) 0.0118(6) Uani 1 1 d . U . . .
C10 C 0.2050(3) 0.18544(12) 0.09494(13) 0.0126(6) Uani 1 1 d . U . . .
C11 C 0.2209(3) 0.12956(13) 0.07326(13) 0.0158(6) Uani 1 1 d . U . . .
H11 H 0.222823 0.097090 0.098140 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2341(3) 0.11890(13) 0.01774(13) 0.0151(6) Uani 1 1 d . U . . .
C13 C 0.2260(3) 0.16672(13) -0.01860(13) 0.0157(6) Uani 1 1 d . U . . .
H13 H 0.231046 0.159898 -0.057309 0.019 Uiso 1 1 calc R U . . .
C14 C 0.2110(3) 0.22432(12) -0.00107(13) 0.0127(6) Uani 1 1 d . U . . .
C15 C 0.1919(3) 0.18792(12) 0.15886(13) 0.0155(6) Uani 1 1 d . U . . .
C16 C 0.0755(3) 0.23106(14) 0.17013(14) 0.0213(7) Uani 1 1 d . U . . .
H16A H 0.102901 0.270983 0.161792 0.032 Uiso 1 1 calc R U . . .
H16B H 0.066068 0.228432 0.210098 0.032 Uiso 1 1 calc R U . . .
H16C H -0.016447 0.221188 0.145649 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3370(3) 0.20402(15) 0.19650(14) 0.0225(7) Uani 1 1 d . U . . .
H17A H 0.410768 0.176479 0.189393 0.034 Uiso 1 1 calc R U . . .
H17B H 0.328847 0.202026 0.236639 0.034 Uiso 1 1 calc R U . . .
H17C H 0.363885 0.243795 0.187423 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1480(3) 0.12778(13) 0.17953(14) 0.0223(7) Uani 1 1 d . U . . .
H18A H 0.065242 0.112661 0.152521 0.033 Uiso 1 1 calc R U . . .
H18B H 0.122403 0.132086 0.217076 0.033 Uiso 1 1 calc R U . . .
H18C H 0.228512 0.100435 0.182095 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2503(3) 0.05726(13) -0.00522(14) 0.0197(7) Uani 1 1 d . U . . .
C20 C 0.2767(4) 0.01142(13) 0.04235(14) 0.0235(7) Uani 1 1 d . U . . .
H20A H 0.364251 0.021348 0.069578 0.035 Uiso 1 1 calc R U . . .
H20B H 0.287682 -0.027205 0.025971 0.035 Uiso 1 1 calc R U . . .
H20C H 0.194913 0.010817 0.061923 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1106(4) 0.04182(15) -0.04686(16) 0.0337(9) Uani 1 1 d . U . . .
H21A H 0.029257 0.044678 -0.027202 0.050 Uiso 1 1 calc R U . . .
H21B H 0.117056 0.001835 -0.060894 0.050 Uiso 1 1 calc R U . . .
H21C H 0.096579 0.069133 -0.078991 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3765(4) 0.05578(15) -0.03683(17) 0.0358(9) Uani 1 1 d . U . . .
H22A H 0.356948 0.082349 -0.069506 0.054 Uiso 1 1 calc R U . . .
H22B H 0.388835 0.015909 -0.050122 0.054 Uiso 1 1 calc R U . . .
H22C H 0.464427 0.068149 -0.011032 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2061(3) 0.27158(12) -0.04787(13) 0.0156(6) Uani 1 1 d . U . . .
C24 C 0.1426(5) 0.24735(16) -0.10676(15) 0.0438(11) Uani 1 1 d . U . . .
H24A H 0.207631 0.217908 -0.117477 0.066 Uiso 1 1 calc R U . . .
H24B H 0.130081 0.279241 -0.134609 0.066 Uiso 1 1 calc R U . . .
H24C H 0.049255 0.229346 -0.105962 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1129(6) 0.32333(19) -0.04050(17) 0.0551(14) Uani 1 1 d . U . . .
H25A H 0.020166 0.309490 -0.033420 0.083 Uiso 1 1 calc R U . . .
H25B H 0.097638 0.347196 -0.075122 0.083 Uiso 1 1 calc R U . . .
H25C H 0.160362 0.346926 -0.008161 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3590(4) 0.2919(2) -0.0490(2) 0.0588(15) Uani 1 1 d . U . . .
H26A H 0.402897 0.307521 -0.011636 0.088 Uiso 1 1 calc R U . . .
H26B H 0.356362 0.322528 -0.077872 0.088 Uiso 1 1 calc R U . . .
H26C H 0.415758 0.258764 -0.058351 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3636(3) 0.48502(12) 0.17978(12) 0.0118(6) Uani 1 1 d . U . . .
C28 C 0.3952(3) 0.54304(12) 0.16375(12) 0.0125(6) Uani 1 1 d . U . . .
C29 C 0.5246(3) 0.56799(13) 0.19117(14) 0.0177(6) Uani 1 1 d . U . . .
H29 H 0.551666 0.604687 0.177887 0.021 Uiso 1 1 calc R U . . .
C30 C 0.6153(3) 0.54219(13) 0.23656(14) 0.0181(6) Uani 1 1 d . U . . .
C31 C 0.5603(3) 0.49338(13) 0.26035(13) 0.0158(6) Uani 1 1 d . U . . .
H31 H 0.610669 0.479188 0.295890 0.019 Uiso 1 1 calc R U . . .
C32 C 0.4356(3) 0.46454(12) 0.23457(13) 0.0132(6) Uani 1 1 d . U . . .
C33 C 0.2934(3) 0.58378(12) 0.12330(13) 0.0148(6) Uani 1 1 d . U . . .
C34 C 0.1397(3) 0.56026(13) 0.11108(14) 0.0186(7) Uani 1 1 d . U . . .
H34A H 0.139660 0.520010 0.097018 0.028 Uiso 1 1 calc R U . . .
H34B H 0.080224 0.584797 0.082267 0.028 Uiso 1 1 calc R U . . .
H34C H 0.100647 0.560918 0.146129 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3496(3) 0.59643(13) 0.06826(13) 0.0178(6) Uani 1 1 d . U . . .
H35A H 0.442887 0.616098 0.077714 0.027 Uiso 1 1 calc R U . . .
H35B H 0.281302 0.621693 0.043420 0.027 Uiso 1 1 calc R U . . .
H35C H 0.360365 0.559556 0.048639 0.027 Uiso 1 1 calc R U . . .
C36 C 0.2835(4) 0.64316(14) 0.15288(15) 0.0250(7) Uani 1 1 d . U . . .
H36A H 0.250314 0.636963 0.188760 0.038 Uiso 1 1 calc R U . . .
H36B H 0.215461 0.668538 0.128042 0.038 Uiso 1 1 calc R U . . .
H36C H 0.378311 0.661711 0.160636 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7668(11) 0.5665(3) 0.2598(3) 0.0187(10) Uani 0.617(8) 1 d D U P A 1
C38 C 0.8303(9) 0.5989(4) 0.2138(4) 0.0356(18) Uani 0.617(8) 1 d D U P A 1
H38A H 0.835944 0.572041 0.182393 0.053 Uiso 0.617(8) 1 calc R U P A 1
H38B H 0.926646 0.613124 0.230274 0.053 Uiso 0.617(8) 1 calc R U P A 1
H38C H 0.768528 0.632090 0.199458 0.053 Uiso 0.617(8) 1 calc R U P A 1
C39 C 0.7494(7) 0.6071(4) 0.3089(4) 0.049(3) Uani 0.617(8) 1 d D U P A 1
H39A H 0.685422 0.639547 0.294146 0.073 Uiso 0.617(8) 1 calc R U P A 1
H39B H 0.843420 0.622636 0.326796 0.073 Uiso 0.617(8) 1 calc R U P A 1
H39C H 0.708140 0.585178 0.337014 0.073 Uiso 0.617(8) 1 calc R U P A 1
C40 C 0.8744(6) 0.5181(3) 0.2829(3) 0.0387(19) Uani 0.617(8) 1 d D U P A 1
H40A H 0.842717 0.498122 0.314566 0.058 Uiso 0.617(8) 1 calc R U P A 1
H40B H 0.969350 0.535374 0.296305 0.058 Uiso 0.617(8) 1 calc R U P A 1
H40C H 0.879856 0.489836 0.252605 0.058 Uiso 0.617(8) 1 calc R U P A 1
C41 C 0.3760(3) 0.41916(13) 0.27229(13) 0.0139(6) Uani 1 1 d . U . . .
C42 C 0.2433(3) 0.38437(12) 0.24405(13) 0.0155(6) Uani 1 1 d . U . . .
H42A H 0.168796 0.411430 0.225449 0.023 Uiso 1 1 calc R U . . .
H42B H 0.206767 0.361744 0.273013 0.023 Uiso 1 1 calc R U . . .
H42C H 0.269428 0.357712 0.215644 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3273(3) 0.45595(13) 0.31928(13) 0.0184(6) Uani 1 1 d . U . . .
H43A H 0.251573 0.483102 0.301933 0.028 Uiso 1 1 calc R U . . .
H43B H 0.409153 0.478122 0.340053 0.028 Uiso 1 1 calc R U . . .
H43C H 0.290276 0.429956 0.345659 0.028 Uiso 1 1 calc R U . . .
C44 C 0.4900(3) 0.37462(13) 0.30024(13) 0.0183(6) Uani 1 1 d . U . . .
H44A H 0.449797 0.350025 0.326849 0.027 Uiso 1 1 calc R U . . .
H44B H 0.574194 0.395530 0.320857 0.027 Uiso 1 1 calc R U . . .
H44C H 0.518385 0.349992 0.270761 0.027 Uiso 1 1 calc R U . . .
C39A C 0.7285(8) 0.6388(4) 0.2794(5) 0.020(2) Uani 0.383(8) 1 d D U P A 2
H39D H 0.689792 0.659943 0.244224 0.030 Uiso 0.383(8) 1 calc R U P A 2
H39E H 0.820342 0.656246 0.297400 0.030 Uiso 0.383(8) 1 calc R U P A 2
H39F H 0.660580 0.641504 0.305476 0.030 Uiso 0.383(8) 1 calc R U P A 2
C40A C 0.8289(11) 0.5431(4) 0.3193(5) 0.042(3) Uani 0.383(8) 1 d D U P A 2
H40D H 0.770100 0.545019 0.348735 0.064 Uiso 0.383(8) 1 calc R U P A 2
H40E H 0.921575 0.562029 0.333155 0.064 Uiso 0.383(8) 1 calc R U P A 2
H40F H 0.844639 0.502041 0.310307 0.064 Uiso 0.383(8) 1 calc R U P A 2
C38A C 0.8478(16) 0.5735(6) 0.2211(7) 0.0356(18) Uani 0.383(8) 1 d D U P A 2
H38D H 0.874734 0.533032 0.214509 0.053 Uiso 0.383(8) 1 calc R U P A 2
H38E H 0.934543 0.596540 0.234781 0.053 Uiso 0.383(8) 1 calc R U P A 2
H38F H 0.795692 0.590252 0.185380 0.053 Uiso 0.383(8) 1 calc R U P A 2
Cl3 Cl -0.24418(14) 0.14306(5) 0.05004(5) 0.0548(3) Uani 1 1 d . U . . .
Cl4 Cl -0.25456(14) 0.17852(6) -0.06734(5) 0.0605(3) Uani 1 1 d . U . . .
C45 C -0.1565(4) 0.17998(16) 0.00237(16) 0.0303(8) Uani 1 1 d . U . . .
H45A H -0.140363 0.221145 0.014777 0.036 Uiso 1 1 calc R U . . .
H45B H -0.061452 0.161739 0.003207 0.036 Uiso 1 1 calc R U . . .
Cl5 Cl 0.78312(12) 0.28201(6) 0.24717(5) 0.0567(3) Uani 1 1 d . U . . .
Cl6 Cl 0.94121(10) 0.36551(6) 0.32670(4) 0.0510(3) Uani 1 1 d . U . . .
C46 C 0.8539(4) 0.3537(2) 0.25632(18) 0.0547(13) Uani 1 1 d . U . . .
H46A H 0.922662 0.359753 0.230520 0.066 Uiso 1 1 calc R U . . .
H46B H 0.775107 0.382390 0.246087 0.066 Uiso 1 1 calc R U . . .
C37A C 0.7514(18) 0.5744(5) 0.2657(5) 0.0187(10) Uani 0.383(8) 1 d D 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
Pd1 Cl1 2.3637(7) . ?
Pd1 Cl2 2.3340(7) . ?
Pd1 P1 2.2360(7) . ?
Pd1 P2 2.2816(7) . ?
P1 C1 1.671(3) . ?
P1 C9 1.827(3) . ?
P2 C2 1.834(3) . ?
P2 C6 1.870(3) . ?
P2 C27 1.868(3) . ?
C1 C6 1.507(4) . ?
C1 C7 1.502(4) . ?
C2 C3 1.335(4) . ?
C2 C8 1.517(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.499(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.542(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.418(4) . ?
C9 C14 1.428(4) . ?
C10 C11 1.398(4) . ?
C10 C15 1.560(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 C13 1.390(4) . ?
C12 C19 1.531(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(4) . ?
C14 C23 1.551(4) . ?
C15 C16 1.542(4) . ?
C15 C17 1.540(4) . ?
C15 C18 1.545(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 1.533(4) . ?
C19 C21 1.540(5) . ?
C19 C22 1.534(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(5) . ?
C23 C25 1.508(5) . ?
C23 C26 1.529(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.429(4) . ?
C27 C32 1.437(4) . ?
C28 C29 1.398(4) . ?
C28 C33 1.543(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 C31 1.398(4) . ?
C30 C37 1.543(11) . ?
C30 C37A 1.534(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C32 C41 1.551(4) . ?
C33 C34 1.530(4) . ?
C33 C35 1.540(4) . ?
C33 C36 1.543(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.542(6) . ?
C37 C39 1.531(6) . ?
C37 C40 1.536(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(4) . ?
C41 C43 1.544(4) . ?
C41 C44 1.542(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C39A C37A 1.534(7) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C40A C37A 1.530(7) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C38A C37A 1.534(7) . ?
Cl3 C45 1.752(4) . ?
Cl4 C45 1.750(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Cl5 C46 1.769(5) . ?
Cl6 C46 1.751(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?

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
Cl2 Pd1 Cl1 90.95(3) . . ?
P1 Pd1 Cl1 92.34(3) . . ?
P1 Pd1 Cl2 171.33(3) . . ?
P1 Pd1 P2 81.61(3) . . ?
P2 Pd1 Cl1 168.08(3) . . ?
P2 Pd1 Cl2 96.51(3) . . ?
C1 P1 Pd1 116.20(10) . . ?
C1 P1 C9 109.41(13) . . ?
C9 P1 Pd1 134.08(9) . . ?
C2 P2 Pd1 101.26(9) . . ?
C2 P2 C6 98.99(12) . . ?
C2 P2 C27 112.37(13) . . ?
C6 P2 Pd1 108.82(9) . . ?
C27 P2 Pd1 132.65(9) . . ?
C27 P2 C6 98.05(12) . . ?
C6 C1 P1 116.08(19) . . ?
C7 C1 P1 125.1(2) . . ?
C7 C1 C6 118.6(2) . . ?
C3 C2 P2 120.3(2) . . ?
C3 C2 C8 118.4(3) . . ?
C8 C2 P2 120.1(2) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C4 130.4(3) . . ?
C4 C3 H3 114.8 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 115.9(2) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.8(2) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
P2 C6 H6 106.9 . . ?
C1 C6 P2 110.52(17) . . ?
C1 C6 C5 115.4(2) . . ?
C1 C6 H6 106.9 . . ?
C5 C6 P2 109.87(18) . . ?
C5 C6 H6 106.9 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 119.3(2) . . ?
C10 C9 C14 120.9(3) . . ?
C14 C9 P1 119.0(2) . . ?
C9 C10 C15 127.1(3) . . ?
C11 C10 C9 117.3(3) . . ?
C11 C10 C15 115.6(3) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.7(3) . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 117.4(3) . . ?
C11 C12 C19 122.8(3) . . ?
C13 C12 C19 119.7(3) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.3(3) . . ?
C14 C13 H13 118.3 . . ?
C9 C14 C23 127.3(3) . . ?
C13 C14 C9 117.2(3) . . ?
C13 C14 C23 115.5(3) . . ?
C16 C15 C10 112.9(2) . . ?
C16 C15 C18 105.5(2) . . ?
C17 C15 C10 110.7(2) . . ?
C17 C15 C16 109.6(3) . . ?
C17 C15 C18 106.9(2) . . ?
C18 C15 C10 111.0(2) . . ?
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 . . ?
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 . . ?
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 . . ?
C12 C19 C20 112.1(3) . . ?
C12 C19 C21 108.1(3) . . ?
C12 C19 C22 109.8(3) . . ?
C20 C19 C21 108.8(3) . . ?
C20 C19 C22 108.6(3) . . ?
C22 C19 C21 109.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C14 111.5(2) . . ?
C24 C23 C26 107.6(3) . . ?
C25 C23 C14 113.5(3) . . ?
C25 C23 C24 104.8(3) . . ?
C25 C23 C26 110.1(3) . . ?
C26 C23 C14 109.1(3) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 120.7(2) . . ?
C28 C27 C32 117.4(2) . . ?
C32 C27 P2 117.9(2) . . ?
C27 C28 C33 126.2(2) . . ?
C29 C28 C27 117.6(3) . . ?
C29 C28 C33 115.9(2) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 C28 123.6(3) . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 115.9(3) . . ?
C29 C30 C37 121.8(3) . . ?
C29 C30 C37A 119.7(4) . . ?
C31 C30 C37 122.3(3) . . ?
C31 C30 C37A 123.0(5) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 C30 123.3(3) . . ?
C32 C31 H31 118.4 . . ?
C27 C32 C41 126.0(2) . . ?
C31 C32 C27 117.8(3) . . ?
C31 C32 C41 115.6(3) . . ?
C34 C33 C28 111.6(2) . . ?
C34 C33 C35 112.1(3) . . ?
C34 C33 C36 104.9(2) . . ?
C35 C33 C28 111.9(2) . . ?
C35 C33 C36 106.8(2) . . ?
C36 C33 C28 109.2(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C30 112.3(6) . . ?
C39 C37 C30 105.4(6) . . ?
C39 C37 C38 111.8(7) . . ?
C39 C37 C40 108.8(6) . . ?
C40 C37 C30 112.3(6) . . ?
C40 C37 C38 106.3(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C32 116.7(2) . . ?
C42 C41 C43 105.6(2) . . ?
C42 C41 C44 107.3(2) . . ?
C43 C41 C32 104.6(2) . . ?
C44 C41 C32 113.0(2) . . ?
C44 C41 C43 109.0(2) . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
Cl3 C45 H45A 109.1 . . ?
Cl3 C45 H45B 109.1 . . ?
Cl4 C45 Cl3 112.33(19) . . ?
Cl4 C45 H45A 109.1 . . ?
Cl4 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
Cl5 C46 H46A 109.4 . . ?
Cl5 C46 H46B 109.4 . . ?
Cl6 C46 Cl5 111.2(2) . . ?
Cl6 C46 H46A 109.4 . . ?
Cl6 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C30 C37A C38A 103.8(9) . . ?
C39A C37A C30 114.7(9) . . ?
C39A C37A C38A 106.9(11) . . ?
C40A C37A C30 112.6(9) . . ?
C40A C37A C39A 109.6(9) . . ?
C40A C37A C38A 108.8(11) . . ?

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
Pd1 P1 C1 C6 0.2(2) . . . . ?
Pd1 P1 C1 C7 175.5(2) . . . . ?
Pd1 P1 C9 C10 -90.5(2) . . . . ?
Pd1 P1 C9 C14 99.8(2) . . . . ?
Pd1 P2 C2 C3 -128.9(2) . . . . ?
Pd1 P2 C2 C8 38.1(2) . . . . ?
Pd1 P2 C6 C1 27.9(2) . . . . ?
Pd1 P2 C6 C5 156.43(17) . . . . ?
Pd1 P2 C27 C28 -118.5(2) . . . . ?
Pd1 P2 C27 C32 84.7(2) . . . . ?
P1 C1 C6 P2 -18.2(3) . . . . ?
P1 C1 C6 C5 -143.6(2) . . . . ?
P1 C9 C10 C11 -164.4(2) . . . . ?
P1 C9 C10 C15 13.9(4) . . . . ?
P1 C9 C14 C13 164.7(2) . . . . ?
P1 C9 C14 C23 -13.3(4) . . . . ?
P2 C2 C3 C4 -7.6(4) . . . . ?
P2 C27 C28 C29 -135.1(2) . . . . ?
P2 C27 C28 C33 51.6(4) . . . . ?
P2 C27 C32 C31 137.9(2) . . . . ?
P2 C27 C32 C41 -51.9(4) . . . . ?
C1 P1 C9 C10 82.5(2) . . . . ?
C1 P1 C9 C14 -87.2(2) . . . . ?
C2 P2 C6 C1 -77.3(2) . . . . ?
C2 P2 C6 C5 51.2(2) . . . . ?
C2 P2 C27 C28 13.3(3) . . . . ?
C2 P2 C27 C32 -143.5(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 C6 38.8(3) . . . . ?
C4 C5 C6 P2 -65.7(3) . . . . ?
C4 C5 C6 C1 60.1(3) . . . . ?
C6 P2 C2 C3 -17.5(3) . . . . ?
C6 P2 C2 C8 149.5(2) . . . . ?
C6 P2 C27 C28 116.5(2) . . . . ?
C6 P2 C27 C32 -40.3(2) . . . . ?
C7 C1 C6 P2 166.2(2) . . . . ?
C7 C1 C6 C5 40.8(4) . . . . ?
C8 C2 C3 C4 -174.8(3) . . . . ?
C9 P1 C1 C6 -174.2(2) . . . . ?
C9 P1 C1 C7 1.1(3) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C9 C10 C15 C16 44.1(4) . . . . ?
C9 C10 C15 C17 -79.1(3) . . . . ?
C9 C10 C15 C18 162.3(3) . . . . ?
C9 C14 C23 C24 -152.5(3) . . . . ?
C9 C14 C23 C25 -34.4(4) . . . . ?
C9 C14 C23 C26 88.8(4) . . . . ?
C10 C9 C14 C13 -4.8(4) . . . . ?
C10 C9 C14 C23 177.2(2) . . . . ?
C10 C11 C12 C13 -2.2(4) . . . . ?
C10 C11 C12 C19 -179.5(3) . . . . ?
C11 C10 C15 C16 -137.6(3) . . . . ?
C11 C10 C15 C17 99.2(3) . . . . ?
C11 C10 C15 C18 -19.3(3) . . . . ?
C11 C12 C13 C14 2.5(4) . . . . ?
C11 C12 C19 C20 -10.1(4) . . . . ?
C11 C12 C19 C21 109.8(3) . . . . ?
C11 C12 C19 C22 -130.9(3) . . . . ?
C12 C13 C14 C9 0.9(4) . . . . ?
C12 C13 C14 C23 179.2(3) . . . . ?
C13 C12 C19 C20 172.7(3) . . . . ?
C13 C12 C19 C21 -67.5(4) . . . . ?
C13 C12 C19 C22 51.8(4) . . . . ?
C13 C14 C23 C24 29.5(4) . . . . ?
C13 C14 C23 C25 147.6(3) . . . . ?
C13 C14 C23 C26 -89.2(4) . . . . ?
C14 C9 C10 C11 5.1(4) . . . . ?
C14 C9 C10 C15 -176.6(2) . . . . ?
C15 C10 C11 C12 180.0(3) . . . . ?
C19 C12 C13 C14 179.9(3) . . . . ?
C27 P2 C2 C3 85.1(3) . . . . ?
C27 P2 C2 C8 -107.9(2) . . . . ?
C27 P2 C6 C1 168.40(19) . . . . ?
C27 P2 C6 C5 -63.1(2) . . . . ?
C27 C28 C29 C30 -6.9(5) . . . . ?
C27 C28 C33 C34 12.1(4) . . . . ?
C27 C28 C33 C35 -114.4(3) . . . . ?
C27 C28 C33 C36 127.6(3) . . . . ?
C27 C32 C41 C42 12.8(4) . . . . ?
C27 C32 C41 C43 -103.5(3) . . . . ?
C27 C32 C41 C44 138.0(3) . . . . ?
C28 C27 C32 C31 -19.7(4) . . . . ?
C28 C27 C32 C41 150.5(3) . . . . ?
C28 C29 C30 C31 -10.0(5) . . . . ?
C28 C29 C30 C37 170.8(4) . . . . ?
C28 C29 C30 C37A -177.0(5) . . . . ?
C29 C28 C33 C34 -161.2(3) . . . . ?
C29 C28 C33 C35 72.3(3) . . . . ?
C29 C28 C33 C36 -45.7(4) . . . . ?
C29 C30 C31 C32 12.4(5) . . . . ?
C29 C30 C37 C38 -27.6(7) . . . . ?
C29 C30 C37 C39 94.4(6) . . . . ?
C29 C30 C37 C40 -147.3(5) . . . . ?
C29 C30 C37A C39A 46.8(10) . . . . ?
C29 C30 C37A C40A 173.0(7) . . . . ?
C29 C30 C37A C38A -69.5(8) . . . . ?
C30 C31 C32 C27 2.4(4) . . . . ?
C30 C31 C32 C41 -168.8(3) . . . . ?
C31 C30 C37 C38 153.3(5) . . . . ?
C31 C30 C37 C39 -84.8(6) . . . . ?
C31 C30 C37 C40 33.5(7) . . . . ?
C31 C30 C37A C39A -119.3(7) . . . . ?
C31 C30 C37A C40A 7.0(11) . . . . ?
C31 C30 C37A C38A 124.5(7) . . . . ?
C31 C32 C41 C42 -176.8(3) . . . . ?
C31 C32 C41 C43 66.9(3) . . . . ?
C31 C32 C41 C44 -51.6(3) . . . . ?
C32 C27 C28 C29 21.8(4) . . . . ?
C32 C27 C28 C33 -151.4(3) . . . . ?
C33 C28 C29 C30 167.0(3) . . . . ?
C37 C30 C31 C32 -168.4(4) . . . . ?
C37A C30 C31 C32 178.9(5) . . . . ?

# end Validation Reply Form
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id HW177
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT213_dg570               
;
PROBLEM: Atom C40A            has ADP max/min Ratio .....        4.7 prolat
RESPONSE: C40A is a methyl carbon that forms part of a minor fragment of a 
disordered t-Bu group.  Occupancies were refined to approximately 60:40
between the major and minor fragments, and RIGU and SIMU commands were
employed to generate physically reasonable ADP.  Beyond employing ISOR
commands to force this ADP to be less prolate, this is the best result
obtained.
;
####################################################################### 
# 
# 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_dg564
_database_code_depnum_ccdc_archive 'CCDC 1953755'
loop_
_audit_author_name
_audit_author_address
'Henry Walsgrove'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_audit_creation_date             2019-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H70 P2'
_chemical_formula_sum            'C44 H70 P2'
_chemical_formula_weight         660.94
_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'

_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                   20.2458(6)
_cell_length_b                   10.1920(3)
_cell_length_c                   39.8543(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.5090(10)
_cell_angle_gamma                90
_cell_volume                     8185.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.0531 before and 0.0487 after correction. The ratio of minimum to maximum transmission is 0.9434. The λ/2 correction factor is not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of Et2O and pentane  by slow evaporation'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            80792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         1.027
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11887
_reflns_number_total             16787
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         16787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+3.3446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C13(H13), C29(H29), C31(H31), C2(H2), C11(H11), C13(H13),
 C29(H29), C31(H31)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_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_1 P 0.48981(2) 1.02066(5) 0.66148(2) 0.01217(10) Uani 1 1 d . . . . .
P2_1 P 0.28488(2) 1.03588(5) 0.64452(2) 0.01320(11) Uani 1 1 d . . . . .
C1_1 C 0.54908(9) 1.15550(19) 0.67026(4) 0.0162(4) Uani 1 1 d . . . . .
C2_1 C 0.54115(9) 1.27179(19) 0.65539(5) 0.0195(4) Uani 1 1 d . . . . .
H2_1 H 0.576972 1.331807 0.659281 0.023 Uiso 1 1 calc R . . . .
C3_1 C 0.48216(10) 1.3188(2) 0.63323(5) 0.0237(5) Uani 1 1 d . . . . .
H3A_1 H 0.497790 1.370297 0.614464 0.028 Uiso 1 1 calc R . . . .
H3B_1 H 0.455944 1.378340 0.646425 0.028 Uiso 1 1 calc R . . . .
C4_1 C 0.43715(10) 1.20955(19) 0.61856(5) 0.0210(4) Uani 1 1 d . . . . .
H4A_1 H 0.461111 1.158700 0.602373 0.025 Uiso 1 1 calc R . . . .
H4B_1 H 0.397710 1.249296 0.605871 0.025 Uiso 1 1 calc R . . . .
C5_1 C 0.41350(9) 1.11376(18) 0.64535(4) 0.0138(4) Uani 1 1 d . . . . .
H5_1 H 0.396446 1.164762 0.664139 0.017 Uiso 1 1 calc R . . . .
C6_1 C 0.35895(8) 1.02696(17) 0.62884(4) 0.0119(4) Uani 1 1 d . . . . .
C7_1 C 0.37426(9) 0.94929(18) 0.59838(4) 0.0161(4) Uani 1 1 d . . . . .
H7A_1 H 0.361352 1.000145 0.577926 0.024 Uiso 1 1 calc GR . . . .
H7B_1 H 0.349465 0.866590 0.597589 0.024 Uiso 1 1 calc GR . . . .
H7C_1 H 0.421931 0.930602 0.599796 0.024 Uiso 1 1 calc GR . . . .
C8_1 C 0.61107(9) 1.1264(2) 0.69335(5) 0.0237(5) Uani 1 1 d . . . . .
H8A_1 H 0.599135 1.077351 0.713043 0.035 Uiso 1 1 calc GR . . . .
H8B_1 H 0.632578 1.208952 0.700753 0.035 Uiso 1 1 calc GR . . . .
H8C_1 H 0.641651 1.073944 0.681212 0.035 Uiso 1 1 calc GR . . . .
C9_1 C 0.47394(8) 0.93579(17) 0.70166(4) 0.0113(4) Uani 1 1 d . . . . .
C10_1 C 0.43691(8) 0.98319(17) 0.72799(4) 0.0121(4) Uani 1 1 d . . . . .
C11_1 C 0.40720(9) 0.89057(18) 0.74789(4) 0.0138(4) Uani 1 1 d . . . . .
H11_1 H 0.378801 0.922162 0.763732 0.017 Uiso 1 1 calc R . . . .
C12_1 C 0.41648(8) 0.75737(18) 0.74597(4) 0.0129(4) Uani 1 1 d . . . . .
C13_1 C 0.46019(8) 0.71442(18) 0.72339(4) 0.0133(4) Uani 1 1 d . . . . .
H13_1 H 0.470588 0.623584 0.722970 0.016 Uiso 1 1 calc R . . . .
C14_1 C 0.48947(8) 0.79759(18) 0.70140(4) 0.0125(4) Uani 1 1 d . . . . .
C15_1 C 0.42604(9) 1.12612(18) 0.74062(4) 0.0138(4) Uani 1 1 d . . . . .
C16_1 C 0.46573(9) 1.23583(18) 0.72575(5) 0.0166(4) Uani 1 1 d . . . . .
H16A_1 H 0.513024 1.213486 0.728359 0.025 Uiso 1 1 calc GR . . . .
H16B_1 H 0.458706 1.318166 0.737600 0.025 Uiso 1 1 calc GR . . . .
H16C_1 H 0.450890 1.246140 0.701758 0.025 Uiso 1 1 calc GR . . . .
C17_1 C 0.44894(10) 1.12983(19) 0.77894(5) 0.0211(4) Uani 1 1 d . . . . .
H17A_1 H 0.420637 1.071847 0.790978 0.032 Uiso 1 1 calc GR . . . .
H17B_1 H 0.445509 1.219740 0.787313 0.032 Uiso 1 1 calc GR . . . .
H17C_1 H 0.495108 1.100231 0.782706 0.032 Uiso 1 1 calc GR . . . .
C18_1 C 0.35180(9) 1.16242(18) 0.73529(5) 0.0181(4) Uani 1 1 d . . . . .
H18A_1 H 0.337310 1.163237 0.711111 0.027 Uiso 1 1 calc GR . . . .
H18B_1 H 0.345094 1.249525 0.744807 0.027 Uiso 1 1 calc GR . . . .
H18C_1 H 0.325843 1.097555 0.746561 0.027 Uiso 1 1 calc GR . . . .
C19_1 C 0.38405(9) 0.65828(18) 0.76847(4) 0.0157(4) Uani 1 1 d . . . . .
C20_1 C 0.33810(10) 0.7254(2) 0.79176(5) 0.0243(5) Uani 1 1 d . . . . .
H20A_1 H 0.363959 0.786582 0.806776 0.036 Uiso 1 1 calc GR . . . .
H20B_1 H 0.317755 0.658907 0.805230 0.036 Uiso 1 1 calc GR . . . .
H20C_1 H 0.303289 0.773689 0.778118 0.036 Uiso 1 1 calc GR . . . .
C21_1 C 0.43861(10) 0.5849(2) 0.79039(5) 0.0239(5) Uani 1 1 d . . . . .
H21A_1 H 0.467889 0.540151 0.775868 0.036 Uiso 1 1 calc GR . . . .
H21B_1 H 0.418270 0.520086 0.804376 0.036 Uiso 1 1 calc GR . . . .
H21C_1 H 0.464487 0.647601 0.804931 0.036 Uiso 1 1 calc GR . . . .
C22_1 C 0.34268(10) 0.55820(18) 0.74664(5) 0.0190(4) Uani 1 1 d . . . . .
H22A_1 H 0.306017 0.603372 0.733563 0.029 Uiso 1 1 calc GR . . . .
H22B_1 H 0.324794 0.492183 0.761194 0.029 Uiso 1 1 calc GR . . . .
H22C_1 H 0.370825 0.515188 0.731251 0.029 Uiso 1 1 calc GR . . . .
C23_1 C 0.53723(9) 0.72735(18) 0.67817(4) 0.0150(4) Uani 1 1 d . . . . .
C24_1 C 0.49994(9) 0.6934(2) 0.64382(5) 0.0195(4) Uani 1 1 d . . . . .
H24A_1 H 0.461822 0.637364 0.647240 0.029 Uiso 1 1 calc GR . . . .
H24B_1 H 0.529839 0.646839 0.629974 0.029 Uiso 1 1 calc GR . . . .
H24C_1 H 0.484399 0.774341 0.632372 0.029 Uiso 1 1 calc GR . . . .
C25_1 C 0.60033(9) 0.80582(19) 0.67277(5) 0.0190(4) Uani 1 1 d . . . . .
H25A_1 H 0.588381 0.883111 0.658867 0.029 Uiso 1 1 calc GR . . . .
H25B_1 H 0.630814 0.750398 0.661363 0.029 Uiso 1 1 calc GR . . . .
H25C_1 H 0.621970 0.833888 0.694644 0.029 Uiso 1 1 calc GR . . . .
C26_1 C 0.56330(9) 0.59677(19) 0.69406(5) 0.0206(4) Uani 1 1 d . . . . .
H26A_1 H 0.581860 0.612356 0.717341 0.031 Uiso 1 1 calc GR . . . .
H26B_1 H 0.597878 0.561343 0.681019 0.031 Uiso 1 1 calc GR . . . .
H26C_1 H 0.526700 0.533775 0.693899 0.031 Uiso 1 1 calc GR . . . .
C27_1 C 0.23056(8) 0.93518(17) 0.61429(4) 0.0121(4) Uani 1 1 d . . . . .
C28_1 C 0.22465(8) 0.79710(18) 0.61848(4) 0.0126(4) Uani 1 1 d . . . . .
C29_1 C 0.19542(8) 0.72284(17) 0.59154(4) 0.0128(4) Uani 1 1 d . . . . .
H29_1 H 0.193036 0.630319 0.594052 0.015 Uiso 1 1 calc R . . . .
C30_1 C 0.16973(8) 0.77839(18) 0.56129(4) 0.0134(4) Uani 1 1 d . . . . .
C31_1 C 0.16969(9) 0.91456(18) 0.55930(4) 0.0136(4) Uani 1 1 d . . . . .
H31_1 H 0.149432 0.954418 0.539354 0.016 Uiso 1 1 calc R . . . .
C32_1 C 0.19768(8) 0.99566(17) 0.58492(4) 0.0123(4) Uani 1 1 d . . . . .
C33_1 C 0.24745(8) 0.72465(18) 0.65199(4) 0.0141(4) Uani 1 1 d . . . . .
C34_1 C 0.21984(10) 0.7951(2) 0.68201(5) 0.0237(5) Uani 1 1 d . . . . .
H34A_1 H 0.239791 0.882549 0.684762 0.036 Uiso 1 1 calc GR . . . .
H34B_1 H 0.230652 0.743978 0.702625 0.036 Uiso 1 1 calc GR . . . .
H34C_1 H 0.171552 0.803596 0.677677 0.036 Uiso 1 1 calc GR . . . .
C35_1 C 0.32330(9) 0.71294(18) 0.65760(4) 0.0154(4) Uani 1 1 d . . . . .
H35A_1 H 0.340145 0.675188 0.637470 0.023 Uiso 1 1 calc GR . . . .
H35B_1 H 0.335477 0.656018 0.677027 0.023 Uiso 1 1 calc GR . . . .
H35C_1 H 0.342692 0.800153 0.661873 0.023 Uiso 1 1 calc GR . . . .
C36_1 C 0.22041(10) 0.5832(2) 0.65209(5) 0.0250(5) Uani 1 1 d . . . . .
H36A_1 H 0.171977 0.584834 0.647545 0.038 Uiso 1 1 calc GR . . . .
H36B_1 H 0.232556 0.543176 0.674176 0.038 Uiso 1 1 calc GR . . . .
H36C_1 H 0.239502 0.531861 0.634619 0.038 Uiso 1 1 calc GR . . . .
C37_1 C 0.13904(9) 0.69831(18) 0.53107(4) 0.0163(4) Uani 1 1 d . . . . .
C38_1 C 0.14147(10) 0.55016(19) 0.53763(5) 0.0218(4) Uani 1 1 d . . . . .
H38A_1 H 0.187755 0.522185 0.542278 0.033 Uiso 1 1 calc GR . . . .
H38B_1 H 0.121079 0.503742 0.517731 0.033 Uiso 1 1 calc GR . . . .
H38C_1 H 0.117126 0.529801 0.557086 0.033 Uiso 1 1 calc GR . . . .
C39_1 C 0.17778(10) 0.7259(2) 0.50033(5) 0.0210(4) Uani 1 1 d . . . . .
H39A_1 H 0.177809 0.820414 0.495840 0.032 Uiso 1 1 calc GR . . . .
H39B_1 H 0.156577 0.679703 0.480583 0.032 Uiso 1 1 calc GR . . . .
H39C_1 H 0.223582 0.695032 0.505043 0.032 Uiso 1 1 calc GR . . . .
C40_1 C 0.06595(9) 0.7382(2) 0.52267(5) 0.0223(4) Uani 1 1 d . . . . .
H40A_1 H 0.041186 0.720490 0.542136 0.033 Uiso 1 1 calc GR . . . .
H40B_1 H 0.046702 0.687430 0.503249 0.033 Uiso 1 1 calc GR . . . .
H40C_1 H 0.063445 0.831963 0.517278 0.033 Uiso 1 1 calc GR . . . .
C41_1 C 0.18834(9) 1.14636(18) 0.57984(4) 0.0146(4) Uani 1 1 d . . . . .
C42_1 C 0.13270(9) 1.17692(18) 0.55178(5) 0.0197(4) Uani 1 1 d . . . . .
H42A_1 H 0.146160 1.147382 0.530044 0.030 Uiso 1 1 calc GR . . . .
H42B_1 H 0.124500 1.271682 0.550942 0.030 Uiso 1 1 calc GR . . . .
H42C_1 H 0.092042 1.131122 0.556495 0.030 Uiso 1 1 calc GR . . . .
C43_1 C 0.16736(10) 1.21279(19) 0.61185(5) 0.0205(4) Uani 1 1 d . . . . .
H43A_1 H 0.129388 1.165851 0.619589 0.031 Uiso 1 1 calc GR . . . .
H43B_1 H 0.154861 1.304069 0.606792 0.031 Uiso 1 1 calc GR . . . .
H43C_1 H 0.204463 1.210724 0.629545 0.031 Uiso 1 1 calc GR . . . .
C44_1 C 0.25192(9) 1.21221(19) 0.56963(5) 0.0211(4) Uani 1 1 d . . . . .
H44A_1 H 0.287557 1.202404 0.587910 0.032 Uiso 1 1 calc GR . . . .
H44B_1 H 0.243459 1.305661 0.565317 0.032 Uiso 1 1 calc GR . . . .
H44C_1 H 0.265186 1.170454 0.549167 0.032 Uiso 1 1 calc GR . . . .
P1_2 P 0.07363(2) 0.24444(5) 0.40113(2) 0.01143(10) Uani 1 1 d . . . . .
P2_2 P 0.27724(2) 0.24914(5) 0.41851(2) 0.01323(10) Uani 1 1 d . . . . .
C1_2 C 0.01696(9) 0.10465(18) 0.39352(4) 0.0141(4) Uani 1 1 d . . . . .
C2_2 C 0.02675(9) -0.00931(19) 0.40952(5) 0.0174(4) Uani 1 1 d . . . . .
H2_2 H -0.007973 -0.072023 0.406157 0.021 Uiso 1 1 calc R . . . .
C3_2 C 0.08664(10) -0.0496(2) 0.43229(5) 0.0223(4) Uani 1 1 d . . . . .
H3A_2 H 0.114483 -0.107829 0.419612 0.027 Uiso 1 1 calc R . . . .
H3B_2 H 0.071909 -0.100727 0.451328 0.027 Uiso 1 1 calc R . . . .
C4_2 C 0.12883(9) 0.06532(18) 0.44635(5) 0.0189(4) Uani 1 1 d . . . . .
H4A_2 H 0.168782 0.030514 0.459692 0.023 Uiso 1 1 calc R . . . .
H4B_2 H 0.103174 0.116165 0.461828 0.023 Uiso 1 1 calc R . . . .
C5_2 C 0.15094(9) 0.15864(18) 0.41900(4) 0.0135(4) Uani 1 1 d . . . . .
H5_2 H 0.169614 0.106247 0.400908 0.016 Uiso 1 1 calc R . . . .
C6_2 C 0.20356(8) 0.25229(17) 0.43479(4) 0.0126(4) Uani 1 1 d . . . . .
C7_2 C 0.18679(9) 0.32777(18) 0.46541(4) 0.0156(4) Uani 1 1 d . . . . .
H7A_2 H 0.198197 0.274932 0.485685 0.023 Uiso 1 1 calc GR . . . .
H7B_2 H 0.139206 0.347531 0.463367 0.023 Uiso 1 1 calc GR . . . .
H7C_2 H 0.212091 0.409871 0.467069 0.023 Uiso 1 1 calc GR . . . .
C8_2 C -0.04627(9) 0.12796(19) 0.37100(5) 0.0169(4) Uani 1 1 d . . . . .
H8A_2 H -0.076497 0.182060 0.382933 0.025 Uiso 1 1 calc GR . . . .
H8B_2 H -0.067443 0.043623 0.364987 0.025 Uiso 1 1 calc GR . . . .
H8C_2 H -0.035909 0.173338 0.350471 0.025 Uiso 1 1 calc GR . . . .
C9_2 C 0.09325(8) 0.32391(17) 0.36085(4) 0.0116(4) Uani 1 1 d . . . . .
C10_2 C 0.07927(8) 0.46307(18) 0.36022(4) 0.0123(4) Uani 1 1 d . . . . .
C11_2 C 0.11060(8) 0.54281(18) 0.33844(4) 0.0140(4) Uani 1 1 d . . . . .
H11_2 H 0.101749 0.634327 0.338655 0.017 Uiso 1 1 calc R . . . .
C12_2 C 0.15437(8) 0.49617(18) 0.31624(4) 0.0141(4) Uani 1 1 d . . . . .
C13_2 C 0.16276(9) 0.36277(18) 0.31522(4) 0.0155(4) Uani 1 1 d . . . . .
H13_2 H 0.191262 0.328671 0.299743 0.019 Uiso 1 1 calc R . . . .
C14_2 C 0.13194(8) 0.27294(17) 0.33559(4) 0.0126(4) Uani 1 1 d . . . . .
C15_2 C 0.02769(9) 0.53559(18) 0.38077(5) 0.0162(4) Uani 1 1 d . . . . .
C16_2 C -0.03671(9) 0.45644(19) 0.38116(5) 0.0189(4) Uani 1 1 d . . . . .
H16A_2 H -0.071128 0.511804 0.389541 0.028 Uiso 1 1 calc GR . . . .
H16B_2 H -0.028779 0.380056 0.395931 0.028 Uiso 1 1 calc GR . . . .
H16C_2 H -0.051346 0.426900 0.358242 0.028 Uiso 1 1 calc GR . . . .
C17_2 C 0.00584(10) 0.6661(2) 0.36361(5) 0.0257(5) Uani 1 1 d . . . . .
H17A_2 H 0.043236 0.727517 0.365344 0.039 Uiso 1 1 calc GR . . . .
H17B_2 H -0.030889 0.703581 0.374770 0.039 Uiso 1 1 calc GR . . . .
H17C_2 H -0.008741 0.650084 0.339798 0.039 Uiso 1 1 calc GR . . . .
C18_2 C 0.05595(9) 0.5696(2) 0.41688(5) 0.0210(4) Uani 1 1 d . . . . .
H18A_2 H 0.066874 0.488580 0.429436 0.031 Uiso 1 1 calc GR . . . .
H18B_2 H 0.022861 0.619240 0.428071 0.031 Uiso 1 1 calc GR . . . .
H18C_2 H 0.096124 0.622791 0.416177 0.031 Uiso 1 1 calc GR . . . .
C19_2 C 0.18469(9) 0.59281(19) 0.29245(5) 0.0178(4) Uani 1 1 d . . . . .
C20_2 C 0.12791(10) 0.6590(2) 0.27011(5) 0.0243(5) Uani 1 1 d . . . . .
H20A_2 H 0.100928 0.591726 0.257734 0.036 Uiso 1 1 calc GR . . . .
H20B_2 H 0.146567 0.718150 0.254080 0.036 Uiso 1 1 calc GR . . . .
H20C_2 H 0.100118 0.709303 0.284306 0.036 Uiso 1 1 calc GR . . . .
C21_2 C 0.23097(11) 0.5253(2) 0.26974(5) 0.0290(5) Uani 1 1 d . . . . .
H21A_2 H 0.267123 0.482100 0.283684 0.044 Uiso 1 1 calc GR . . . .
H21B_2 H 0.249457 0.590747 0.255243 0.044 Uiso 1 1 calc GR . . . .
H21C_2 H 0.206011 0.459701 0.255710 0.044 Uiso 1 1 calc GR . . . .
C22_2 C 0.22368(10) 0.7004(2) 0.31266(5) 0.0235(5) Uani 1 1 d . . . . .
H22A_2 H 0.238608 0.766314 0.297146 0.035 Uiso 1 1 calc GR . . . .
H22B_2 H 0.262294 0.661508 0.325698 0.035 Uiso 1 1 calc GR . . . .
H22C_2 H 0.195070 0.742163 0.328032 0.035 Uiso 1 1 calc GR . . . .
C23_2 C 0.14273(9) 0.12872(18) 0.32401(4) 0.0142(4) Uani 1 1 d . . . . .
C24_2 C 0.21677(9) 0.09204(19) 0.32923(5) 0.0181(4) Uani 1 1 d . . . . .
H24A_2 H 0.242571 0.154752 0.317172 0.027 Uiso 1 1 calc GR . . . .
H24B_2 H 0.223036 0.003478 0.320490 0.027 Uiso 1 1 calc GR . . . .
H24C_2 H 0.231831 0.094520 0.353331 0.027 Uiso 1 1 calc GR . . . .
C25_2 C 0.10313(9) 0.02107(18) 0.33989(5) 0.0164(4) Uani 1 1 d . . . . .
H25A_2 H 0.118447 0.013138 0.363888 0.025 Uiso 1 1 calc GR . . . .
H25B_2 H 0.109722 -0.062602 0.328566 0.025 Uiso 1 1 calc GR . . . .
H25C_2 H 0.055880 0.043788 0.337384 0.025 Uiso 1 1 calc GR . . . .
C26_2 C 0.11905(9) 0.1208(2) 0.28593(4) 0.0200(4) Uani 1 1 d . . . . .
H26A_2 H 0.072073 0.145148 0.282366 0.030 Uiso 1 1 calc GR . . . .
H26B_2 H 0.124788 0.030986 0.277899 0.030 Uiso 1 1 calc GR . . . .
H26C_2 H 0.145299 0.181157 0.273422 0.030 Uiso 1 1 calc GR . . . .
C27_2 C 0.32947(8) 0.34871(17) 0.44976(4) 0.0116(4) Uani 1 1 d . . . . .
C28_2 C 0.33247(8) 0.48739(17) 0.44779(4) 0.0117(4) Uani 1 1 d . . . . .
C29_2 C 0.35654(8) 0.55716(18) 0.47672(4) 0.0127(4) Uani 1 1 d . . . . .
H29_2 H 0.357019 0.650289 0.475776 0.015 Uiso 1 1 calc R . . . .
C30_2 C 0.37964(8) 0.49633(17) 0.50659(4) 0.0118(4) Uani 1 1 d . . . . .
C31_2 C 0.38311(8) 0.35947(18) 0.50656(4) 0.0134(4) Uani 1 1 d . . . . .
H31_2 H 0.401350 0.316372 0.526468 0.016 Uiso 1 1 calc R . . . .
C32_2 C 0.36110(8) 0.28335(17) 0.47875(4) 0.0128(4) Uani 1 1 d . . . . .
C33_2 C 0.31193(9) 0.56693(18) 0.41533(4) 0.0138(4) Uani 1 1 d . . . . .
C34_2 C 0.23649(9) 0.58783(19) 0.41032(5) 0.0182(4) Uani 1 1 d . . . . .
H34A_2 H 0.214237 0.502749 0.407078 0.027 Uiso 1 1 calc GR . . . .
H34B_2 H 0.225355 0.642944 0.390433 0.027 Uiso 1 1 calc GR . . . .
H34C_2 H 0.221753 0.631112 0.430256 0.027 Uiso 1 1 calc GR . . . .
C35_2 C 0.33624(10) 0.4988(2) 0.38435(5) 0.0203(4) Uani 1 1 d . . . . .
H35A_2 H 0.383569 0.478368 0.388804 0.031 Uiso 1 1 calc GR . . . .
H35B_2 H 0.329444 0.557199 0.364788 0.031 Uiso 1 1 calc GR . . . .
H35C_2 H 0.311200 0.417472 0.379724 0.031 Uiso 1 1 calc GR . . . .
C36_2 C 0.34422(10) 0.70424(19) 0.41679(5) 0.0222(4) Uani 1 1 d . . . . .
H36A_2 H 0.335227 0.747569 0.394878 0.033 Uiso 1 1 calc GR . . . .
H36B_2 H 0.392256 0.695459 0.422221 0.033 Uiso 1 1 calc GR . . . .
H36C_2 H 0.325665 0.756873 0.434203 0.033 Uiso 1 1 calc GR . . . .
C37_2 C 0.40548(9) 0.57264(18) 0.53841(4) 0.0139(4) Uani 1 1 d . . . . .
C38_2 C 0.40243(10) 0.72121(18) 0.53283(5) 0.0193(4) Uani 1 1 d . . . . .
H38A_2 H 0.428125 0.744493 0.514074 0.029 Uiso 1 1 calc GR . . . .
H38B_2 H 0.421064 0.766053 0.553343 0.029 Uiso 1 1 calc GR . . . .
H38C_2 H 0.356149 0.748184 0.527503 0.029 Uiso 1 1 calc GR . . . .
C39_2 C 0.47830(9) 0.5353(2) 0.54866(5) 0.0185(4) Uani 1 1 d . . . . .
H39A_2 H 0.481440 0.440657 0.552840 0.028 Uiso 1 1 calc GR . . . .
H39B_2 H 0.494410 0.582810 0.569216 0.028 Uiso 1 1 calc GR . . . .
H39C_2 H 0.505400 0.558701 0.530464 0.028 Uiso 1 1 calc GR . . . .
C40_2 C 0.36309(9) 0.5381(2) 0.56728(5) 0.0197(4) Uani 1 1 d . . . . .
H40A_2 H 0.317167 0.565977 0.561232 0.030 Uiso 1 1 calc GR . . . .
H40B_2 H 0.380864 0.583224 0.587909 0.030 Uiso 1 1 calc GR . . . .
H40C_2 H 0.364290 0.443065 0.571056 0.030 Uiso 1 1 calc GR . . . .
C41_2 C 0.37765(9) 0.13379(18) 0.47987(5) 0.0159(4) Uani 1 1 d . . . . .
C42_2 C 0.42532(10) 0.10008(19) 0.51110(5) 0.0211(4) Uani 1 1 d . . . . .
H42A_2 H 0.464653 0.156382 0.511677 0.032 Uiso 1 1 calc GR . . . .
H42B_2 H 0.438779 0.007940 0.510006 0.032 Uiso 1 1 calc GR . . . .
H42C_2 H 0.402889 0.114463 0.531515 0.032 Uiso 1 1 calc GR . . . .
C43_2 C 0.31657(10) 0.04377(19) 0.48141(5) 0.0220(4) Uani 1 1 d . . . . .
H43A_2 H 0.289723 0.075438 0.498941 0.033 Uiso 1 1 calc GR . . . .
H43B_2 H 0.331392 -0.046042 0.486713 0.033 Uiso 1 1 calc GR . . . .
H43C_2 H 0.289862 0.044840 0.459563 0.033 Uiso 1 1 calc GR . . . .
C44_2 C 0.41401(10) 0.09688(19) 0.44891(5) 0.0226(4) Uani 1 1 d . . . . .
H44A_2 H 0.384212 0.110195 0.428321 0.034 Uiso 1 1 calc GR . . . .
H44B_2 H 0.427531 0.004600 0.450517 0.034 Uiso 1 1 calc GR . . . .
H44C_2 H 0.453366 0.152422 0.448217 0.034 Uiso 1 1 calc GR . . . .


_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_1 C1_1 1.8359(19) . ?
P1_1 C5_1 1.8734(18) . ?
P1_1 C9_1 1.8744(18) . ?
P2_1 C6_1 1.6815(17) . ?
P2_1 C27_1 1.8601(18) . ?
C1_1 C2_1 1.328(3) . ?
C1_1 C8_1 1.513(3) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.495(3) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C3_1 C4_1 1.520(3) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C4_1 C5_1 1.556(2) . ?
C5_1 H5_1 1.0000 . ?
C5_1 C6_1 1.515(2) . ?
C6_1 C7_1 1.506(2) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 C10_1 1.431(2) . ?
C9_1 C14_1 1.443(2) . ?
C10_1 C11_1 1.405(2) . ?
C10_1 C15_1 1.564(2) . ?
C11_1 H11_1 0.9500 . ?
C11_1 C12_1 1.374(3) . ?
C12_1 C13_1 1.392(2) . ?
C12_1 C19_1 1.539(2) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.392(2) . ?
C14_1 C23_1 1.574(2) . ?
C15_1 C16_1 1.529(2) . ?
C15_1 C17_1 1.553(2) . ?
C15_1 C18_1 1.543(2) . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9800 . ?
C18_1 H18B_1 0.9800 . ?
C18_1 H18C_1 0.9800 . ?
C19_1 C20_1 1.537(3) . ?
C19_1 C21_1 1.536(3) . ?
C19_1 C22_1 1.536(3) . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 C24_1 1.538(3) . ?
C23_1 C25_1 1.540(2) . ?
C23_1 C26_1 1.545(3) . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 C28_1 1.424(2) . ?
C27_1 C32_1 1.430(2) . ?
C28_1 C29_1 1.398(2) . ?
C28_1 C33_1 1.557(2) . ?
C29_1 H29_1 0.9500 . ?
C29_1 C30_1 1.387(2) . ?
C30_1 C31_1 1.390(2) . ?
C30_1 C37_1 1.536(3) . ?
C31_1 H31_1 0.9500 . ?
C31_1 C32_1 1.391(2) . ?
C32_1 C41_1 1.558(2) . ?
C33_1 C34_1 1.545(3) . ?
C33_1 C35_1 1.535(2) . ?
C33_1 C36_1 1.542(3) . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 C38_1 1.532(3) . ?
C37_1 C39_1 1.542(2) . ?
C37_1 C40_1 1.540(3) . ?
C38_1 H38A_1 0.9800 . ?
C38_1 H38B_1 0.9800 . ?
C38_1 H38C_1 0.9800 . ?
C39_1 H39A_1 0.9800 . ?
C39_1 H39B_1 0.9800 . ?
C39_1 H39C_1 0.9800 . ?
C40_1 H40A_1 0.9800 . ?
C40_1 H40B_1 0.9800 . ?
C40_1 H40C_1 0.9800 . ?
C41_1 C42_1 1.541(2) . ?
C41_1 C43_1 1.540(2) . ?
C41_1 C44_1 1.541(2) . ?
C42_1 H42A_1 0.9800 . ?
C42_1 H42B_1 0.9800 . ?
C42_1 H42C_1 0.9800 . ?
C43_1 H43A_1 0.9800 . ?
C43_1 H43B_1 0.9800 . ?
C43_1 H43C_1 0.9800 . ?
C44_1 H44A_1 0.9800 . ?
C44_1 H44B_1 0.9800 . ?
C44_1 H44C_1 0.9800 . ?
P1_2 C1_2 1.8361(18) . ?
P1_2 C5_2 1.8729(18) . ?
P1_2 C9_2 1.8746(17) . ?
P2_2 C6_2 1.6832(17) . ?
P2_2 C27_2 1.8566(18) . ?
C1_2 C2_2 1.331(3) . ?
C1_2 C8_2 1.510(2) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.500(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C3_2 C4_2 1.524(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C4_2 C5_2 1.545(2) . ?
C5_2 H5_2 1.0000 . ?
C5_2 C6_2 1.521(2) . ?
C6_2 C7_2 1.509(2) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 C10_2 1.446(2) . ?
C9_2 C14_2 1.431(2) . ?
C10_2 C11_2 1.386(2) . ?
C10_2 C15_2 1.572(2) . ?
C11_2 H11_2 0.9500 . ?
C11_2 C12_2 1.395(2) . ?
C12_2 C13_2 1.371(3) . ?
C12_2 C19_2 1.535(2) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.408(2) . ?
C14_2 C23_2 1.562(2) . ?
C15_2 C16_2 1.534(2) . ?
C15_2 C17_2 1.541(3) . ?
C15_2 C18_2 1.537(3) . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 H18A_2 0.9800 . ?
C18_2 H18B_2 0.9800 . ?
C18_2 H18C_2 0.9800 . ?
C19_2 C20_2 1.540(3) . ?
C19_2 C21_2 1.528(3) . ?
C19_2 C22_2 1.534(3) . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 C24_2 1.539(2) . ?
C23_2 C25_2 1.531(2) . ?
C23_2 C26_2 1.549(2) . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 C28_2 1.417(2) . ?
C27_2 C32_2 1.431(2) . ?
C28_2 C29_2 1.402(2) . ?
C28_2 C33_2 1.549(2) . ?
C29_2 H29_2 0.9500 . ?
C29_2 C30_2 1.383(2) . ?
C30_2 C31_2 1.397(2) . ?
C30_2 C37_2 1.536(2) . ?
C31_2 H31_2 0.9500 . ?
C31_2 C32_2 1.391(2) . ?
C32_2 C41_2 1.560(2) . ?
C33_2 C34_2 1.536(2) . ?
C33_2 C35_2 1.538(2) . ?
C33_2 C36_2 1.543(3) . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C36_2 H36A_2 0.9800 . ?
C36_2 H36B_2 0.9800 . ?
C36_2 H36C_2 0.9800 . ?
C37_2 C38_2 1.531(3) . ?
C37_2 C39_2 1.539(2) . ?
C37_2 C40_2 1.541(2) . ?
C38_2 H38A_2 0.9800 . ?
C38_2 H38B_2 0.9800 . ?
C38_2 H38C_2 0.9800 . ?
C39_2 H39A_2 0.9800 . ?
C39_2 H39B_2 0.9800 . ?
C39_2 H39C_2 0.9800 . ?
C40_2 H40A_2 0.9800 . ?
C40_2 H40B_2 0.9800 . ?
C40_2 H40C_2 0.9800 . ?
C41_2 C42_2 1.539(3) . ?
C41_2 C43_2 1.546(3) . ?
C41_2 C44_2 1.543(3) . ?
C42_2 H42A_2 0.9800 . ?
C42_2 H42B_2 0.9800 . ?
C42_2 H42C_2 0.9800 . ?
C43_2 H43A_2 0.9800 . ?
C43_2 H43B_2 0.9800 . ?
C43_2 H43C_2 0.9800 . ?
C44_2 H44A_2 0.9800 . ?
C44_2 H44B_2 0.9800 . ?
C44_2 H44C_2 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_1 P1_1 C5_1 100.87(8) . . ?
C1_1 P1_1 C9_1 110.19(8) . . ?
C5_1 P1_1 C9_1 108.89(8) . . ?
C6_1 P2_1 C27_1 102.85(8) . . ?
C2_1 C1_1 P1_1 122.30(15) . . ?
C2_1 C1_1 C8_1 120.29(17) . . ?
C8_1 C1_1 P1_1 117.26(14) . . ?
C1_1 C2_1 H2_1 116.4 . . ?
C1_1 C2_1 C3_1 127.26(18) . . ?
C3_1 C2_1 H2_1 116.4 . . ?
C2_1 C3_1 H3A_1 108.7 . . ?
C2_1 C3_1 H3B_1 108.7 . . ?
C2_1 C3_1 C4_1 114.08(17) . . ?
H3A_1 C3_1 H3B_1 107.6 . . ?
C4_1 C3_1 H3A_1 108.7 . . ?
C4_1 C3_1 H3B_1 108.7 . . ?
C3_1 C4_1 H4A_1 108.7 . . ?
C3_1 C4_1 H4B_1 108.7 . . ?
C3_1 C4_1 C5_1 114.11(16) . . ?
H4A_1 C4_1 H4B_1 107.6 . . ?
C5_1 C4_1 H4A_1 108.7 . . ?
C5_1 C4_1 H4B_1 108.7 . . ?
P1_1 C5_1 H5_1 109.8 . . ?
C4_1 C5_1 P1_1 104.80(12) . . ?
C4_1 C5_1 H5_1 109.8 . . ?
C6_1 C5_1 P1_1 113.33(12) . . ?
C6_1 C5_1 C4_1 109.15(14) . . ?
C6_1 C5_1 H5_1 109.8 . . ?
C5_1 C6_1 P2_1 116.49(13) . . ?
C7_1 C6_1 P2_1 126.00(13) . . ?
C7_1 C6_1 C5_1 117.32(15) . . ?
C6_1 C7_1 H7A_1 109.5 . . ?
C6_1 C7_1 H7B_1 109.5 . . ?
C6_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C1_1 C8_1 H8A_1 109.5 . . ?
C1_1 C8_1 H8B_1 109.5 . . ?
C1_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C10_1 C9_1 P1_1 127.98(13) . . ?
C10_1 C9_1 C14_1 117.67(15) . . ?
C14_1 C9_1 P1_1 112.89(12) . . ?
C9_1 C10_1 C15_1 130.57(15) . . ?
C11_1 C10_1 C9_1 118.04(16) . . ?
C11_1 C10_1 C15_1 111.29(14) . . ?
C10_1 C11_1 H11_1 117.8 . . ?
C12_1 C11_1 C10_1 124.36(16) . . ?
C12_1 C11_1 H11_1 117.8 . . ?
C11_1 C12_1 C13_1 116.47(16) . . ?
C11_1 C12_1 C19_1 123.22(15) . . ?
C13_1 C12_1 C19_1 120.24(16) . . ?
C12_1 C13_1 H13_1 118.3 . . ?
C12_1 C13_1 C14_1 123.45(17) . . ?
C14_1 C13_1 H13_1 118.3 . . ?
C9_1 C14_1 C23_1 126.49(15) . . ?
C13_1 C14_1 C9_1 118.91(15) . . ?
C13_1 C14_1 C23_1 114.60(15) . . ?
C16_1 C15_1 C10_1 117.45(14) . . ?
C16_1 C15_1 C17_1 104.18(15) . . ?
C16_1 C15_1 C18_1 108.21(15) . . ?
C17_1 C15_1 C10_1 107.53(14) . . ?
C18_1 C15_1 C10_1 110.14(14) . . ?
C18_1 C15_1 C17_1 108.94(14) . . ?
C15_1 C16_1 H16A_1 109.5 . . ?
C15_1 C16_1 H16B_1 109.5 . . ?
C15_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
C15_1 C17_1 H17A_1 109.5 . . ?
C15_1 C17_1 H17B_1 109.5 . . ?
C15_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
C15_1 C18_1 H18A_1 109.5 . . ?
C15_1 C18_1 H18B_1 109.5 . . ?
C15_1 C18_1 H18C_1 109.5 . . ?
H18A_1 C18_1 H18B_1 109.5 . . ?
H18A_1 C18_1 H18C_1 109.5 . . ?
H18B_1 C18_1 H18C_1 109.5 . . ?
C20_1 C19_1 C12_1 112.11(15) . . ?
C21_1 C19_1 C12_1 109.12(15) . . ?
C21_1 C19_1 C20_1 108.50(15) . . ?
C21_1 C19_1 C22_1 108.80(15) . . ?
C22_1 C19_1 C12_1 110.23(14) . . ?
C22_1 C19_1 C20_1 108.00(15) . . ?
C19_1 C20_1 H20A_1 109.5 . . ?
C19_1 C20_1 H20B_1 109.5 . . ?
C19_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
C19_1 C21_1 H21A_1 109.5 . . ?
C19_1 C21_1 H21B_1 109.5 . . ?
C19_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
C19_1 C22_1 H22A_1 109.5 . . ?
C19_1 C22_1 H22B_1 109.5 . . ?
C19_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C24_1 C23_1 C14_1 110.44(14) . . ?
C24_1 C23_1 C25_1 109.60(15) . . ?
C24_1 C23_1 C26_1 106.87(15) . . ?
C25_1 C23_1 C14_1 114.26(15) . . ?
C25_1 C23_1 C26_1 104.44(15) . . ?
C26_1 C23_1 C14_1 110.84(14) . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C23_1 C25_1 H25A_1 109.5 . . ?
C23_1 C25_1 H25B_1 109.5 . . ?
C23_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C23_1 C26_1 H26A_1 109.5 . . ?
C23_1 C26_1 H26B_1 109.5 . . ?
C23_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C28_1 C27_1 P2_1 121.37(13) . . ?
C28_1 C27_1 C32_1 118.98(16) . . ?
C32_1 C27_1 P2_1 119.50(13) . . ?
C27_1 C28_1 C33_1 123.24(16) . . ?
C29_1 C28_1 C27_1 118.64(16) . . ?
C29_1 C28_1 C33_1 118.10(15) . . ?
C28_1 C29_1 H29_1 118.6 . . ?
C30_1 C29_1 C28_1 122.84(16) . . ?
C30_1 C29_1 H29_1 118.6 . . ?
C29_1 C30_1 C31_1 117.09(16) . . ?
C29_1 C30_1 C37_1 123.66(16) . . ?
C31_1 C30_1 C37_1 119.18(16) . . ?
C30_1 C31_1 H31_1 118.2 . . ?
C30_1 C31_1 C32_1 123.58(17) . . ?
C32_1 C31_1 H31_1 118.2 . . ?
C27_1 C32_1 C41_1 124.92(16) . . ?
C31_1 C32_1 C27_1 118.01(16) . . ?
C31_1 C32_1 C41_1 117.03(15) . . ?
C34_1 C33_1 C28_1 110.13(14) . . ?
C35_1 C33_1 C28_1 111.82(14) . . ?
C35_1 C33_1 C34_1 110.77(15) . . ?
C35_1 C33_1 C36_1 106.11(15) . . ?
C36_1 C33_1 C28_1 111.68(15) . . ?
C36_1 C33_1 C34_1 106.12(15) . . ?
C33_1 C34_1 H34A_1 109.5 . . ?
C33_1 C34_1 H34B_1 109.5 . . ?
C33_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
C33_1 C35_1 H35A_1 109.5 . . ?
C33_1 C35_1 H35B_1 109.5 . . ?
C33_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C33_1 C36_1 H36A_1 109.5 . . ?
C33_1 C36_1 H36B_1 109.5 . . ?
C33_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C30_1 C37_1 C39_1 109.13(15) . . ?
C30_1 C37_1 C40_1 109.77(15) . . ?
C38_1 C37_1 C30_1 112.69(15) . . ?
C38_1 C37_1 C39_1 107.74(15) . . ?
C38_1 C37_1 C40_1 108.15(16) . . ?
C40_1 C37_1 C39_1 109.31(15) . . ?
C37_1 C38_1 H38A_1 109.5 . . ?
C37_1 C38_1 H38B_1 109.5 . . ?
C37_1 C38_1 H38C_1 109.5 . . ?
H38A_1 C38_1 H38B_1 109.5 . . ?
H38A_1 C38_1 H38C_1 109.5 . . ?
H38B_1 C38_1 H38C_1 109.5 . . ?
C37_1 C39_1 H39A_1 109.5 . . ?
C37_1 C39_1 H39B_1 109.5 . . ?
C37_1 C39_1 H39C_1 109.5 . . ?
H39A_1 C39_1 H39B_1 109.5 . . ?
H39A_1 C39_1 H39C_1 109.5 . . ?
H39B_1 C39_1 H39C_1 109.5 . . ?
C37_1 C40_1 H40A_1 109.5 . . ?
C37_1 C40_1 H40B_1 109.5 . . ?
C37_1 C40_1 H40C_1 109.5 . . ?
H40A_1 C40_1 H40B_1 109.5 . . ?
H40A_1 C40_1 H40C_1 109.5 . . ?
H40B_1 C40_1 H40C_1 109.5 . . ?
C42_1 C41_1 C32_1 111.38(15) . . ?
C43_1 C41_1 C32_1 111.44(14) . . ?
C43_1 C41_1 C42_1 105.77(15) . . ?
C43_1 C41_1 C44_1 109.35(15) . . ?
C44_1 C41_1 C32_1 111.70(14) . . ?
C44_1 C41_1 C42_1 106.94(15) . . ?
C41_1 C42_1 H42A_1 109.5 . . ?
C41_1 C42_1 H42B_1 109.5 . . ?
C41_1 C42_1 H42C_1 109.5 . . ?
H42A_1 C42_1 H42B_1 109.5 . . ?
H42A_1 C42_1 H42C_1 109.5 . . ?
H42B_1 C42_1 H42C_1 109.5 . . ?
C41_1 C43_1 H43A_1 109.5 . . ?
C41_1 C43_1 H43B_1 109.5 . . ?
C41_1 C43_1 H43C_1 109.5 . . ?
H43A_1 C43_1 H43B_1 109.5 . . ?
H43A_1 C43_1 H43C_1 109.5 . . ?
H43B_1 C43_1 H43C_1 109.5 . . ?
C41_1 C44_1 H44A_1 109.5 . . ?
C41_1 C44_1 H44B_1 109.5 . . ?
C41_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C1_2 P1_2 C5_2 100.76(8) . . ?
C1_2 P1_2 C9_2 111.98(8) . . ?
C5_2 P1_2 C9_2 106.81(8) . . ?
C6_2 P2_2 C27_2 101.53(8) . . ?
C2_2 C1_2 P1_2 122.42(14) . . ?
C2_2 C1_2 C8_2 120.06(16) . . ?
C8_2 C1_2 P1_2 117.18(13) . . ?
C1_2 C2_2 H2_2 116.5 . . ?
C1_2 C2_2 C3_2 127.09(17) . . ?
C3_2 C2_2 H2_2 116.5 . . ?
C2_2 C3_2 H3A_2 108.8 . . ?
C2_2 C3_2 H3B_2 108.8 . . ?
C2_2 C3_2 C4_2 113.84(16) . . ?
H3A_2 C3_2 H3B_2 107.7 . . ?
C4_2 C3_2 H3A_2 108.8 . . ?
C4_2 C3_2 H3B_2 108.8 . . ?
C3_2 C4_2 H4A_2 108.8 . . ?
C3_2 C4_2 H4B_2 108.8 . . ?
C3_2 C4_2 C5_2 113.79(15) . . ?
H4A_2 C4_2 H4B_2 107.7 . . ?
C5_2 C4_2 H4A_2 108.8 . . ?
C5_2 C4_2 H4B_2 108.8 . . ?
P1_2 C5_2 H5_2 109.6 . . ?
C4_2 C5_2 P1_2 105.51(12) . . ?
C4_2 C5_2 H5_2 109.6 . . ?
C6_2 C5_2 P1_2 113.01(12) . . ?
C6_2 C5_2 C4_2 109.46(14) . . ?
C6_2 C5_2 H5_2 109.6 . . ?
C5_2 C6_2 P2_2 116.10(13) . . ?
C7_2 C6_2 P2_2 126.73(13) . . ?
C7_2 C6_2 C5_2 116.86(15) . . ?
C6_2 C7_2 H7A_2 109.5 . . ?
C6_2 C7_2 H7B_2 109.5 . . ?
C6_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C1_2 C8_2 H8A_2 109.5 . . ?
C1_2 C8_2 H8B_2 109.5 . . ?
C1_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C10_2 C9_2 P1_2 112.42(12) . . ?
C14_2 C9_2 P1_2 128.38(13) . . ?
C14_2 C9_2 C10_2 117.60(15) . . ?
C9_2 C10_2 C15_2 126.21(15) . . ?
C11_2 C10_2 C9_2 119.04(15) . . ?
C11_2 C10_2 C15_2 114.66(16) . . ?
C10_2 C11_2 H11_2 118.2 . . ?
C10_2 C11_2 C12_2 123.66(17) . . ?
C12_2 C11_2 H11_2 118.2 . . ?
C11_2 C12_2 C19_2 119.29(16) . . ?
C13_2 C12_2 C11_2 116.42(16) . . ?
C13_2 C12_2 C19_2 124.03(16) . . ?
C12_2 C13_2 H13_2 117.8 . . ?
C12_2 C13_2 C14_2 124.35(16) . . ?
C14_2 C13_2 H13_2 117.8 . . ?
C9_2 C14_2 C23_2 130.60(15) . . ?
C13_2 C14_2 C9_2 118.17(16) . . ?
C13_2 C14_2 C23_2 111.05(15) . . ?
C16_2 C15_2 C10_2 111.44(15) . . ?
C16_2 C15_2 C17_2 104.49(15) . . ?
C16_2 C15_2 C18_2 110.46(15) . . ?
C17_2 C15_2 C10_2 110.57(15) . . ?
C18_2 C15_2 C10_2 112.82(15) . . ?
C18_2 C15_2 C17_2 106.63(16) . . ?
C15_2 C16_2 H16A_2 109.5 . . ?
C15_2 C16_2 H16B_2 109.5 . . ?
C15_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
C15_2 C17_2 H17A_2 109.5 . . ?
C15_2 C17_2 H17B_2 109.5 . . ?
C15_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
C15_2 C18_2 H18A_2 109.5 . . ?
C15_2 C18_2 H18B_2 109.5 . . ?
C15_2 C18_2 H18C_2 109.5 . . ?
H18A_2 C18_2 H18B_2 109.5 . . ?
H18A_2 C18_2 H18C_2 109.5 . . ?
H18B_2 C18_2 H18C_2 109.5 . . ?
C12_2 C19_2 C20_2 108.52(15) . . ?
C21_2 C19_2 C12_2 112.41(16) . . ?
C21_2 C19_2 C20_2 108.71(16) . . ?
C21_2 C19_2 C22_2 108.61(16) . . ?
C22_2 C19_2 C12_2 110.53(15) . . ?
C22_2 C19_2 C20_2 107.95(16) . . ?
C19_2 C20_2 H20A_2 109.5 . . ?
C19_2 C20_2 H20B_2 109.5 . . ?
C19_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
C19_2 C21_2 H21A_2 109.5 . . ?
C19_2 C21_2 H21B_2 109.5 . . ?
C19_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C19_2 C22_2 H22A_2 109.5 . . ?
C19_2 C22_2 H22B_2 109.5 . . ?
C19_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
C24_2 C23_2 C14_2 110.53(14) . . ?
C24_2 C23_2 C26_2 108.98(14) . . ?
C25_2 C23_2 C14_2 117.29(14) . . ?
C25_2 C23_2 C24_2 108.17(15) . . ?
C25_2 C23_2 C26_2 104.03(15) . . ?
C26_2 C23_2 C14_2 107.43(15) . . ?
C23_2 C24_2 H24A_2 109.5 . . ?
C23_2 C24_2 H24B_2 109.5 . . ?
C23_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
C23_2 C25_2 H25A_2 109.5 . . ?
C23_2 C25_2 H25B_2 109.5 . . ?
C23_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
C23_2 C26_2 H26A_2 109.5 . . ?
C23_2 C26_2 H26B_2 109.5 . . ?
C23_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
C28_2 C27_2 P2_2 122.18(13) . . ?
C28_2 C27_2 C32_2 119.41(16) . . ?
C32_2 C27_2 P2_2 117.99(13) . . ?
C27_2 C28_2 C33_2 123.97(15) . . ?
C29_2 C28_2 C27_2 118.27(16) . . ?
C29_2 C28_2 C33_2 117.75(15) . . ?
C28_2 C29_2 H29_2 118.6 . . ?
C30_2 C29_2 C28_2 122.87(16) . . ?
C30_2 C29_2 H29_2 118.6 . . ?
C29_2 C30_2 C31_2 117.38(16) . . ?
C29_2 C30_2 C37_2 122.94(16) . . ?
C31_2 C30_2 C37_2 119.55(15) . . ?
C30_2 C31_2 H31_2 118.5 . . ?
C32_2 C31_2 C30_2 123.06(17) . . ?
C32_2 C31_2 H31_2 118.5 . . ?
C27_2 C32_2 C41_2 123.79(15) . . ?
C31_2 C32_2 C27_2 117.92(16) . . ?
C31_2 C32_2 C41_2 118.08(16) . . ?
C34_2 C33_2 C28_2 111.40(14) . . ?
C34_2 C33_2 C35_2 110.43(15) . . ?
C34_2 C33_2 C36_2 106.95(15) . . ?
C35_2 C33_2 C28_2 110.68(14) . . ?
C35_2 C33_2 C36_2 105.82(15) . . ?
C36_2 C33_2 C28_2 111.36(15) . . ?
C33_2 C34_2 H34A_2 109.5 . . ?
C33_2 C34_2 H34B_2 109.5 . . ?
C33_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
C33_2 C35_2 H35A_2 109.5 . . ?
C33_2 C35_2 H35B_2 109.5 . . ?
C33_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C33_2 C36_2 H36A_2 109.5 . . ?
C33_2 C36_2 H36B_2 109.5 . . ?
C33_2 C36_2 H36C_2 109.5 . . ?
H36A_2 C36_2 H36B_2 109.5 . . ?
H36A_2 C36_2 H36C_2 109.5 . . ?
H36B_2 C36_2 H36C_2 109.5 . . ?
C30_2 C37_2 C39_2 109.61(14) . . ?
C30_2 C37_2 C40_2 109.32(14) . . ?
C38_2 C37_2 C30_2 112.04(15) . . ?
C38_2 C37_2 C39_2 107.89(15) . . ?
C38_2 C37_2 C40_2 108.48(15) . . ?
C39_2 C37_2 C40_2 109.45(15) . . ?
C37_2 C38_2 H38A_2 109.5 . . ?
C37_2 C38_2 H38B_2 109.5 . . ?
C37_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C37_2 C39_2 H39A_2 109.5 . . ?
C37_2 C39_2 H39B_2 109.5 . . ?
C37_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C37_2 C40_2 H40A_2 109.5 . . ?
C37_2 C40_2 H40B_2 109.5 . . ?
C37_2 C40_2 H40C_2 109.5 . . ?
H40A_2 C40_2 H40B_2 109.5 . . ?
H40A_2 C40_2 H40C_2 109.5 . . ?
H40B_2 C40_2 H40C_2 109.5 . . ?
C42_2 C41_2 C32_2 110.95(15) . . ?
C42_2 C41_2 C43_2 106.11(15) . . ?
C42_2 C41_2 C44_2 106.39(15) . . ?
C43_2 C41_2 C32_2 114.24(15) . . ?
C44_2 C41_2 C32_2 109.44(15) . . ?
C44_2 C41_2 C43_2 109.39(15) . . ?
C41_2 C42_2 H42A_2 109.5 . . ?
C41_2 C42_2 H42B_2 109.5 . . ?
C41_2 C42_2 H42C_2 109.5 . . ?
H42A_2 C42_2 H42B_2 109.5 . . ?
H42A_2 C42_2 H42C_2 109.5 . . ?
H42B_2 C42_2 H42C_2 109.5 . . ?
C41_2 C43_2 H43A_2 109.5 . . ?
C41_2 C43_2 H43B_2 109.5 . . ?
C41_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
C41_2 C44_2 H44A_2 109.5 . . ?
C41_2 C44_2 H44B_2 109.5 . . ?
C41_2 C44_2 H44C_2 109.5 . . ?
H44A_2 C44_2 H44B_2 109.5 . . ?
H44A_2 C44_2 H44C_2 109.5 . . ?
H44B_2 C44_2 H44C_2 109.5 . . ?

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_1 C1_1 C2_1 C3_1 7.7(3) . . . . ?
P1_1 C5_1 C6_1 P2_1 123.92(12) . . . . ?
P1_1 C5_1 C6_1 C7_1 -60.81(18) . . . . ?
P1_1 C9_1 C10_1 C11_1 153.17(14) . . . . ?
P1_1 C9_1 C10_1 C15_1 -30.8(3) . . . . ?
P1_1 C9_1 C14_1 C13_1 -158.25(13) . . . . ?
P1_1 C9_1 C14_1 C23_1 21.5(2) . . . . ?
P2_1 C27_1 C28_1 C29_1 -166.02(12) . . . . ?
P2_1 C27_1 C28_1 C33_1 15.7(2) . . . . ?
P2_1 C27_1 C32_1 C31_1 166.04(13) . . . . ?
P2_1 C27_1 C32_1 C41_1 -16.4(2) . . . . ?
C1_1 P1_1 C5_1 C4_1 48.77(13) . . . . ?
C1_1 P1_1 C5_1 C6_1 167.68(12) . . . . ?
C1_1 P1_1 C9_1 C10_1 72.22(17) . . . . ?
C1_1 P1_1 C9_1 C14_1 -122.04(13) . . . . ?
C1_1 C2_1 C3_1 C4_1 -19.0(3) . . . . ?
C2_1 C3_1 C4_1 C5_1 53.8(2) . . . . ?
C3_1 C4_1 C5_1 P1_1 -69.47(18) . . . . ?
C3_1 C4_1 C5_1 C6_1 168.84(16) . . . . ?
C4_1 C5_1 C6_1 P2_1 -119.71(15) . . . . ?
C4_1 C5_1 C6_1 C7_1 55.6(2) . . . . ?
C5_1 P1_1 C1_1 C2_1 -22.59(17) . . . . ?
C5_1 P1_1 C1_1 C8_1 162.04(14) . . . . ?
C5_1 P1_1 C9_1 C10_1 -37.56(18) . . . . ?
C5_1 P1_1 C9_1 C14_1 128.19(13) . . . . ?
C6_1 P2_1 C27_1 C28_1 87.40(15) . . . . ?
C6_1 P2_1 C27_1 C32_1 -88.05(14) . . . . ?
C8_1 C1_1 C2_1 C3_1 -177.07(18) . . . . ?
C9_1 P1_1 C1_1 C2_1 -137.54(15) . . . . ?
C9_1 P1_1 C1_1 C8_1 47.09(16) . . . . ?
C9_1 P1_1 C5_1 C4_1 164.69(11) . . . . ?
C9_1 P1_1 C5_1 C6_1 -76.39(14) . . . . ?
C9_1 C10_1 C11_1 C12_1 6.6(3) . . . . ?
C9_1 C10_1 C15_1 C16_1 -7.1(3) . . . . ?
C9_1 C10_1 C15_1 C17_1 -124.04(19) . . . . ?
C9_1 C10_1 C15_1 C18_1 117.4(2) . . . . ?
C9_1 C14_1 C23_1 C24_1 -84.6(2) . . . . ?
C9_1 C14_1 C23_1 C25_1 39.5(2) . . . . ?
C9_1 C14_1 C23_1 C26_1 157.11(17) . . . . ?
C10_1 C9_1 C14_1 C13_1 9.1(2) . . . . ?
C10_1 C9_1 C14_1 C23_1 -171.17(16) . . . . ?
C10_1 C11_1 C12_1 C13_1 2.2(3) . . . . ?
C10_1 C11_1 C12_1 C19_1 179.08(17) . . . . ?
C11_1 C10_1 C15_1 C16_1 169.18(16) . . . . ?
C11_1 C10_1 C15_1 C17_1 52.20(19) . . . . ?
C11_1 C10_1 C15_1 C18_1 -66.38(19) . . . . ?
C11_1 C12_1 C13_1 C14_1 -5.5(3) . . . . ?
C11_1 C12_1 C19_1 C20_1 2.7(2) . . . . ?
C11_1 C12_1 C19_1 C21_1 -117.50(19) . . . . ?
C11_1 C12_1 C19_1 C22_1 123.08(19) . . . . ?
C12_1 C13_1 C14_1 C9_1 -0.2(3) . . . . ?
C12_1 C13_1 C14_1 C23_1 179.99(16) . . . . ?
C13_1 C12_1 C19_1 C20_1 179.46(16) . . . . ?
C13_1 C12_1 C19_1 C21_1 59.2(2) . . . . ?
C13_1 C12_1 C19_1 C22_1 -60.2(2) . . . . ?
C13_1 C14_1 C23_1 C24_1 95.10(19) . . . . ?
C13_1 C14_1 C23_1 C25_1 -140.80(17) . . . . ?
C13_1 C14_1 C23_1 C26_1 -23.1(2) . . . . ?
C14_1 C9_1 C10_1 C11_1 -12.0(2) . . . . ?
C14_1 C9_1 C10_1 C15_1 164.04(17) . . . . ?
C15_1 C10_1 C11_1 C12_1 -170.19(17) . . . . ?
C19_1 C12_1 C13_1 C14_1 177.56(16) . . . . ?
C27_1 P2_1 C6_1 C5_1 172.52(13) . . . . ?
C27_1 P2_1 C6_1 C7_1 -2.29(17) . . . . ?
C27_1 C28_1 C29_1 C30_1 -2.4(2) . . . . ?
C27_1 C28_1 C33_1 C34_1 48.8(2) . . . . ?
C27_1 C28_1 C33_1 C35_1 -74.8(2) . . . . ?
C27_1 C28_1 C33_1 C36_1 166.49(16) . . . . ?
C27_1 C32_1 C41_1 C42_1 -161.28(16) . . . . ?
C27_1 C32_1 C41_1 C43_1 -43.4(2) . . . . ?
C27_1 C32_1 C41_1 C44_1 79.2(2) . . . . ?
C28_1 C27_1 C32_1 C31_1 -9.5(2) . . . . ?
C28_1 C27_1 C32_1 C41_1 168.05(15) . . . . ?
C28_1 C29_1 C30_1 C31_1 -4.5(3) . . . . ?
C28_1 C29_1 C30_1 C37_1 178.36(16) . . . . ?
C29_1 C28_1 C33_1 C34_1 -129.45(17) . . . . ?
C29_1 C28_1 C33_1 C35_1 106.93(18) . . . . ?
C29_1 C28_1 C33_1 C36_1 -11.8(2) . . . . ?
C29_1 C30_1 C31_1 C32_1 4.4(3) . . . . ?
C29_1 C30_1 C37_1 C38_1 -1.5(2) . . . . ?
C29_1 C30_1 C37_1 C39_1 -121.09(18) . . . . ?
C29_1 C30_1 C37_1 C40_1 119.14(18) . . . . ?
C30_1 C31_1 C32_1 C27_1 2.6(3) . . . . ?
C30_1 C31_1 C32_1 C41_1 -175.18(16) . . . . ?
C31_1 C30_1 C37_1 C38_1 -178.54(16) . . . . ?
C31_1 C30_1 C37_1 C39_1 61.8(2) . . . . ?
C31_1 C30_1 C37_1 C40_1 -57.9(2) . . . . ?
C31_1 C32_1 C41_1 C42_1 16.3(2) . . . . ?
C31_1 C32_1 C41_1 C43_1 134.18(16) . . . . ?
C31_1 C32_1 C41_1 C44_1 -103.18(18) . . . . ?
C32_1 C27_1 C28_1 C29_1 9.5(2) . . . . ?
C32_1 C27_1 C28_1 C33_1 -168.83(15) . . . . ?
C33_1 C28_1 C29_1 C30_1 175.99(15) . . . . ?
C37_1 C30_1 C31_1 C32_1 -178.33(15) . . . . ?
P1_2 C1_2 C2_2 C3_2 -7.8(3) . . . . ?
P1_2 C5_2 C6_2 P2_2 -121.32(12) . . . . ?
P1_2 C5_2 C6_2 C7_2 64.62(18) . . . . ?
P1_2 C9_2 C10_2 C11_2 158.45(13) . . . . ?
P1_2 C9_2 C10_2 C15_2 -25.3(2) . . . . ?
P1_2 C9_2 C14_2 C13_2 -154.43(14) . . . . ?
P1_2 C9_2 C14_2 C23_2 30.9(3) . . . . ?
P2_2 C27_2 C28_2 C29_2 161.67(12) . . . . ?
P2_2 C27_2 C28_2 C33_2 -19.5(2) . . . . ?
P2_2 C27_2 C32_2 C31_2 -161.10(13) . . . . ?
P2_2 C27_2 C32_2 C41_2 24.3(2) . . . . ?
C1_2 P1_2 C5_2 C4_2 -48.30(13) . . . . ?
C1_2 P1_2 C5_2 C6_2 -167.87(12) . . . . ?
C1_2 P1_2 C9_2 C10_2 125.46(13) . . . . ?
C1_2 P1_2 C9_2 C14_2 -69.50(17) . . . . ?
C1_2 C2_2 C3_2 C4_2 20.0(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -54.5(2) . . . . ?
C3_2 C4_2 C5_2 P1_2 69.60(18) . . . . ?
C3_2 C4_2 C5_2 C6_2 -168.51(16) . . . . ?
C4_2 C5_2 C6_2 P2_2 121.41(14) . . . . ?
C4_2 C5_2 C6_2 C7_2 -52.6(2) . . . . ?
C5_2 P1_2 C1_2 C2_2 21.71(17) . . . . ?
C5_2 P1_2 C1_2 C8_2 -164.96(13) . . . . ?
C5_2 P1_2 C9_2 C10_2 -125.13(13) . . . . ?
C5_2 P1_2 C9_2 C14_2 39.91(18) . . . . ?
C6_2 P2_2 C27_2 C28_2 -85.86(15) . . . . ?
C6_2 P2_2 C27_2 C32_2 86.57(14) . . . . ?
C8_2 C1_2 C2_2 C3_2 179.01(17) . . . . ?
C9_2 P1_2 C1_2 C2_2 134.93(15) . . . . ?
C9_2 P1_2 C1_2 C8_2 -51.74(15) . . . . ?
C9_2 P1_2 C5_2 C4_2 -165.39(12) . . . . ?
C9_2 P1_2 C5_2 C6_2 75.05(13) . . . . ?
C9_2 C10_2 C11_2 C12_2 1.4(3) . . . . ?
C9_2 C10_2 C15_2 C16_2 -41.0(2) . . . . ?
C9_2 C10_2 C15_2 C17_2 -156.76(17) . . . . ?
C9_2 C10_2 C15_2 C18_2 83.9(2) . . . . ?
C9_2 C14_2 C23_2 C24_2 -120.1(2) . . . . ?
C9_2 C14_2 C23_2 C25_2 4.5(3) . . . . ?
C9_2 C14_2 C23_2 C26_2 121.11(19) . . . . ?
C10_2 C9_2 C14_2 C13_2 10.0(2) . . . . ?
C10_2 C9_2 C14_2 C23_2 -164.68(17) . . . . ?
C10_2 C11_2 C12_2 C13_2 3.8(3) . . . . ?
C10_2 C11_2 C12_2 C19_2 178.17(16) . . . . ?
C11_2 C10_2 C15_2 C16_2 135.39(16) . . . . ?
C11_2 C10_2 C15_2 C17_2 19.6(2) . . . . ?
C11_2 C10_2 C15_2 C18_2 -99.67(19) . . . . ?
C11_2 C12_2 C13_2 C14_2 -2.0(3) . . . . ?
C11_2 C12_2 C19_2 C20_2 -59.3(2) . . . . ?
C11_2 C12_2 C19_2 C21_2 -179.56(17) . . . . ?
C11_2 C12_2 C19_2 C22_2 58.9(2) . . . . ?
C12_2 C13_2 C14_2 C9_2 -5.0(3) . . . . ?
C12_2 C13_2 C14_2 C23_2 170.66(17) . . . . ?
C13_2 C12_2 C19_2 C20_2 114.6(2) . . . . ?
C13_2 C12_2 C19_2 C21_2 -5.7(3) . . . . ?
C13_2 C12_2 C19_2 C22_2 -127.21(19) . . . . ?
C13_2 C14_2 C23_2 C24_2 64.97(19) . . . . ?
C13_2 C14_2 C23_2 C25_2 -170.43(16) . . . . ?
C13_2 C14_2 C23_2 C26_2 -53.82(19) . . . . ?
C14_2 C9_2 C10_2 C11_2 -8.4(2) . . . . ?
C14_2 C9_2 C10_2 C15_2 167.89(16) . . . . ?
C15_2 C10_2 C11_2 C12_2 -175.25(16) . . . . ?
C19_2 C12_2 C13_2 C14_2 -176.04(17) . . . . ?
C27_2 P2_2 C6_2 C5_2 -169.09(13) . . . . ?
C27_2 P2_2 C6_2 C7_2 4.29(18) . . . . ?
C27_2 C28_2 C29_2 C30_2 2.4(2) . . . . ?
C27_2 C28_2 C33_2 C34_2 82.1(2) . . . . ?
C27_2 C28_2 C33_2 C35_2 -41.1(2) . . . . ?
C27_2 C28_2 C33_2 C36_2 -158.56(16) . . . . ?
C27_2 C32_2 C41_2 C42_2 166.81(16) . . . . ?
C27_2 C32_2 C41_2 C43_2 -73.3(2) . . . . ?
C27_2 C32_2 C41_2 C44_2 49.7(2) . . . . ?
C28_2 C27_2 C32_2 C31_2 11.6(2) . . . . ?
C28_2 C27_2 C32_2 C41_2 -163.05(15) . . . . ?
C28_2 C29_2 C30_2 C31_2 4.7(2) . . . . ?
C28_2 C29_2 C30_2 C37_2 -179.46(15) . . . . ?
C29_2 C28_2 C33_2 C34_2 -99.05(18) . . . . ?
C29_2 C28_2 C33_2 C35_2 137.67(16) . . . . ?
C29_2 C28_2 C33_2 C36_2 20.3(2) . . . . ?
C29_2 C30_2 C31_2 C32_2 -3.7(3) . . . . ?
C29_2 C30_2 C37_2 C38_2 -0.1(2) . . . . ?
C29_2 C30_2 C37_2 C39_2 -119.80(18) . . . . ?
C29_2 C30_2 C37_2 C40_2 120.23(18) . . . . ?
C30_2 C31_2 C32_2 C27_2 -4.3(2) . . . . ?
C30_2 C31_2 C32_2 C41_2 170.59(15) . . . . ?
C31_2 C30_2 C37_2 C38_2 175.67(15) . . . . ?
C31_2 C30_2 C37_2 C39_2 55.9(2) . . . . ?
C31_2 C30_2 C37_2 C40_2 -64.0(2) . . . . ?
C31_2 C32_2 C41_2 C42_2 -7.8(2) . . . . ?
C31_2 C32_2 C41_2 C43_2 112.09(18) . . . . ?
C31_2 C32_2 C41_2 C44_2 -124.88(17) . . . . ?
C32_2 C27_2 C28_2 C29_2 -10.7(2) . . . . ?
C32_2 C27_2 C28_2 C33_2 168.16(15) . . . . ?
C33_2 C28_2 C29_2 C30_2 -176.46(15) . . . . ?
C37_2 C30_2 C31_2 C32_2 -179.69(15) . . . . ?

_olex2_diffrn_ambient_temperature_device Kryoflex
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id HW166
_olex2_submission_special_instructions 'No special instructions were received'
