# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_MSB-VSK-294
_database_code_depnum_ccdc_archive 'CCDC 1532234'
_audit_update_record             
;
2017-02-11 deposited with the CCDC.
2017-04-20 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         'C44 H36 Cl6 N2 O4 P4 Pd6'
_chemical_formula_sum            'C44 H36 Cl6 N2 O4 P4 Pd6'
_chemical_formula_weight         1631.73

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   10.0974(2)
_cell_length_b                   10.1677(3)
_cell_length_c                   13.9117(3)
_cell_angle_alpha                102.789(2)
_cell_angle_beta                 95.8839(19)
_cell_angle_gamma                113.851(2)
_cell_volume                     1244.01(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18735
_cell_measurement_theta_min      2.2500
_cell_measurement_theta_max      31.1890

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    2.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.48285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'NUMABS RIGAKU 1999'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            22657
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4353
_reflns_number_gt                4043
_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)+(0.0318P)²+2.2641P] 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         4353
_refine_ls_number_parameters     326
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.060
_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
Pd2 Pd 0.53200(3) 0.26381(3) 0.27805(2) 0.01663(8) Uani 1 1 d . . . . .
Pd1 Pd 0.32093(3) 0.43290(3) 0.46103(2) 0.01666(8) Uani 1 1 d . . . . .
Pd3 Pd 0.46494(3) -0.08613(3) 0.11274(2) 0.02406(9) Uani 1 1 d . . . . .
Cl1 Cl 0.28272(11) 0.19993(10) 0.47405(7) 0.0263(2) Uani 1 1 d . . . . .
Cl3 Cl 0.66388(10) 0.11253(10) 0.24302(8) 0.0287(2) Uani 1 1 d . . . . .
P2 P 0.26803(10) 0.53516(10) 0.61218(7) 0.01756(19) Uani 1 1 d . . . . .
P1 P 0.39585(10) 0.38949(10) 0.31266(7) 0.01821(19) Uani 1 1 d . . . . .
Cl2 Cl 0.32500(10) 0.04853(10) 0.16193(8) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.5669(3) 0.6357(3) 0.2562(2) 0.0283(6) Uani 1 1 d . . . . .
O2 O 0.0746(3) 0.6557(3) 0.5706(2) 0.0281(6) Uani 1 1 d . . . . .
N1 N 0.3358(3) 0.6272(3) 0.4315(2) 0.0173(6) Uani 1 1 d . . . . .
C5 C 0.2665(4) 0.7028(4) 0.4785(3) 0.0199(7) Uani 1 1 d . . . . .
C4 C 0.2731(4) 0.8331(4) 0.4609(3) 0.0254(8) Uani 1 1 d . . . . .
H4 H 0.2215 0.8811 0.4929 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1362(4) 0.4357(4) 0.6805(3) 0.0221(8) Uani 1 1 d . . . . .
C8 C 0.0750(4) 0.5103(4) 0.7447(3) 0.0282(9) Uani 1 1 d . . . . .
H8 H 0.0992 0.6108 0.7511 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4284(4) 0.8139(4) 0.3463(3) 0.0253(8) Uani 1 1 d . . . . .
H2 H 0.4854 0.8508 0.3014 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0220(4) 0.4344(5) 0.7987(3) 0.0312(9) Uani 1 1 d . . . . .
H9 H -0.0646 0.4834 0.8403 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0976(4) 0.2224(5) 0.2154(3) 0.0322(9) Uani 1 1 d . . . . .
H19 H 0.0817 0.2032 0.2766 0.039 Uiso 1 1 calc R U . . .
C10 C -0.0551(5) 0.2880(5) 0.7912(3) 0.0351(10) Uani 1 1 d . . . . .
H10 H -0.1186 0.2386 0.8290 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3574(5) 0.8917(4) 0.3951(3) 0.0292(9) Uani 1 1 d . . . . .
H3 H 0.3664 0.9815 0.3839 0.035 Uiso 1 1 calc R U . . .
C16 C 0.1406(5) 0.2822(5) 0.0325(3) 0.0393(11) Uani 1 1 d . . . . .
H16 H 0.1538 0.3046 -0.0281 0.047 Uiso 1 1 calc R U . . .
C11 C 0.0043(5) 0.2122(5) 0.7280(3) 0.0360(10) Uani 1 1 d . . . . .
H11 H -0.0199 0.1120 0.7229 0.043 Uiso 1 1 calc R U . . .
C12 C 0.1004(4) 0.2861(4) 0.6722(3) 0.0278(9) Uani 1 1 d . . . . .
H12 H 0.1406 0.2356 0.6295 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4140(4) 0.6820(4) 0.3646(3) 0.0195(7) Uani 1 1 d . . . . .
C13 C 0.4786(4) 0.5883(4) 0.3069(3) 0.0207(8) Uani 1 1 d . . . . .
C15 C 0.2596(5) 0.3466(5) 0.1152(3) 0.0310(9) Uani 1 1 d . . . . .
H15 H 0.3536 0.4092 0.1092 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1825(4) 0.6385(4) 0.5536(3) 0.0212(8) Uani 1 1 d . . . . .
C20 C 0.5402(17) -0.2406(17) 0.0550(11) 0.050(5) Uani 0.5 1 d . U P A 2
H20A H 0.6371 -0.2001 0.0385 0.060 Uiso 0.5 1 calc R U P A 2
H20B H 0.5270 -0.3169 0.0893 0.060 Uiso 0.5 1 calc R U P A 2
C18 C -0.0190(5) 0.1566(5) 0.1310(4) 0.0420(11) Uani 1 1 d . . . . .
H18 H -0.1133 0.0923 0.1355 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2373(4) 0.3170(4) 0.2068(3) 0.0233(8) Uani 1 1 d . . . . .
C17 C 0.0056(5) 0.1866(6) 0.0414(4) 0.0483(13) Uani 1 1 d . . . . .
H17 H -0.0725 0.1401 -0.0148 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3299(13) -0.2694(11) -0.0125(8) 0.035(3) Uani 0.499(14) 1 d . U P A 2
H22A H 0.2565 -0.3549 0.0025 0.042 Uiso 0.499(14) 1 calc R U P A 2
H22B H 0.2897 -0.2449 -0.0687 0.042 Uiso 0.499(14) 1 calc R U P A 2
C21 C 0.4320(10) -0.2691(10) -0.0132(8) 0.037(3) Uani 0.499(14) 1 d . U P A 2
H21 H 0.4707 -0.2282 -0.0673 0.044 Uiso 0.499(14) 1 calc R U P A 2
C22A C 0.2980(13) -0.2958(13) 0.0155(10) 0.045(3) Uani 0.501(14) 1 d . U P A 1
H22C H 0.2148 -0.3491 0.0433 0.054 Uiso 0.501(14) 1 calc R U P A 1
H22D H 0.2695 -0.2993 -0.0541 0.054 Uiso 0.501(14) 1 calc R U P A 1
C21A C 0.4181(10) -0.3104(10) 0.0392(7) 0.035(3) Uani 0.501(14) 1 d . U P A 1
H21A H 0.4013 -0.3627 0.0914 0.042 Uiso 0.501(14) 1 calc R U P A 1
C20A C 0.5789(11) -0.2163(11) 0.0608(7) 0.015(2) Uani 0.5 1 d . U P A 1
H20C H 0.6231 -0.1989 0.0033 0.018 Uiso 0.5 1 calc R U P A 1
H20D H 0.6392 -0.2316 0.1120 0.018 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 P1 2.2448(9) . ?
Pd2 P2 2.2881(9) 2_666 ?
Pd2 Cl2 2.4108(10) . ?
Pd2 Cl3 2.4154(9) . ?
Pd1 N1 2.056(3) . ?
Pd1 P1 2.2835(9) . ?
Pd1 Cl1 2.2930(9) . ?
Pd1 P2 2.3451(9) . ?
Pd3 C20 2.055(15) . ?
Pd3 C22 2.095(10) . ?
Pd3 C21A 2.113(9) . ?
Pd3 C22A 2.137(11) . ?
Pd3 C20A 2.139(9) . ?
Pd3 C21 2.139(9) . ?
Pd3 Cl2 2.3849(10) . ?
Pd3 Cl3 2.3983(10) . ?
P2 C7 1.815(4) . ?
P2 C6 1.866(4) . ?
P2 Pd2 2.2881(9) 2_666 ?
P1 C14 1.832(4) . ?
P1 C13 1.873(4) . ?
O1 C13 1.207(4) . ?
O2 C6 1.209(4) . ?
N1 C5 1.348(5) . ?
N1 C1 1.350(5) . ?
C5 C4 1.376(5) . ?
C5 C6 1.508(5) . ?
C4 C3 1.381(6) . ?
C4 H4 0.9300 . ?
C7 C12 1.388(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C2 C1 1.374(5) . ?
C2 C3 1.386(6) . ?
C2 H2 0.9300 . ?
C9 C10 1.364(6) . ?
C9 H9 0.9300 . ?
C19 C14 1.385(6) . ?
C19 C18 1.394(6) . ?
C19 H19 0.9300 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C16 C17 1.355(7) . ?
C16 C15 1.393(6) . ?
C16 H16 0.9300 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C1 C13 1.501(5) . ?
C15 C14 1.393(5) . ?
C15 H15 0.9300 . ?
C20 C21 1.260(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 C17 1.371(7) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C22 C21 1.030(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 H21 0.9800 . ?
C22A C21A 1.299(14) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C21A C20A 1.469(13) . ?
C21A H21A 0.9800 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd2 P2 88.55(3) . 2_666 ?
P1 Pd2 Cl2 92.89(3) . . ?
P2 Pd2 Cl2 178.56(3) 2_666 . ?
P1 Pd2 Cl3 175.69(3) . . ?
P2 Pd2 Cl3 94.27(3) 2_666 . ?
Cl2 Pd2 Cl3 84.29(3) . . ?
N1 Pd1 P1 84.63(8) . . ?
N1 Pd1 Cl1 172.49(8) . . ?
P1 Pd1 Cl1 91.36(3) . . ?
N1 Pd1 P2 82.94(8) . . ?
P1 Pd1 P2 166.74(3) . . ?
Cl1 Pd1 P2 101.49(3) . . ?
C20 Pd3 C22 61.0(5) . . ?
C21A Pd3 C22A 35.6(4) . . ?
C21A Pd3 C20A 40.4(3) . . ?
C22A Pd3 C20A 74.2(4) . . ?
C20 Pd3 C21 34.9(5) . . ?
C22 Pd3 C21 28.1(4) . . ?
C20 Pd3 Cl2 167.3(4) . . ?
C22 Pd3 Cl2 107.2(3) . . ?
C21A Pd3 Cl2 136.5(2) . . ?
C22A Pd3 Cl2 102.4(3) . . ?
C20A Pd3 Cl2 176.4(3) . . ?
C21 Pd3 Cl2 134.4(2) . . ?
C20 Pd3 Cl3 106.9(4) . . ?
C22 Pd3 Cl3 167.0(3) . . ?
C21A Pd3 Cl3 133.7(3) . . ?
C22A Pd3 Cl3 166.6(3) . . ?
C20A Pd3 Cl3 98.4(3) . . ?
C21 Pd3 Cl3 138.9(2) . . ?
Cl2 Pd3 Cl3 85.23(3) . . ?
Pd3 Cl3 Pd2 94.61(3) . . ?
C7 P2 C6 105.50(16) . . ?
C7 P2 Pd2 110.48(12) . 2_666 ?
C6 P2 Pd2 98.99(11) . 2_666 ?
C7 P2 Pd1 127.50(13) . . ?
C6 P2 Pd1 93.55(12) . . ?
Pd2 P2 Pd1 114.15(4) 2_666 . ?
C14 P1 C13 96.57(16) . . ?
C14 P1 Pd2 108.93(12) . . ?
C13 P1 Pd2 115.97(12) . . ?
C14 P1 Pd1 109.38(12) . . ?
C13 P1 Pd1 97.20(12) . . ?
Pd2 P1 Pd1 124.88(4) . . ?
Pd3 Cl2 Pd2 95.08(3) . . ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Pd1 120.4(2) . . ?
C1 N1 Pd1 121.3(2) . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 121.3(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C12 C7 C8 119.7(3) . . ?
C12 C7 P2 119.9(3) . . ?
C8 C7 P2 120.4(3) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C14 C19 C18 119.1(4) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 C13 117.0(3) . . ?
C2 C1 C13 121.0(3) . . ?
O1 C13 C1 122.1(3) . . ?
O1 C13 P1 124.4(3) . . ?
C1 C13 P1 113.3(2) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O2 C6 C5 121.7(3) . . ?
O2 C6 P2 127.2(3) . . ?
C5 C6 P2 111.1(2) . . ?
C21 C20 Pd3 76.2(8) . . ?
C21 C20 H20A 115.8 . . ?
Pd3 C20 H20A 115.8 . . ?
C21 C20 H20B 115.8 . . ?
Pd3 C20 H20B 115.8 . . ?
H20A C20 H20B 112.8 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C14 C15 120.0(4) . . ?
C19 C14 P1 119.8(3) . . ?
C15 C14 P1 119.9(3) . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C21 C22 Pd3 78.3(8) . . ?
C21 C22 H22A 115.5 . . ?
Pd3 C22 H22A 115.5 . . ?
C21 C22 H22B 115.5 . . ?
Pd3 C22 H22B 115.5 . . ?
H22A C22 H22B 112.5 . . ?
C22 C21 C20 133.7(13) . . ?
C22 C21 Pd3 73.5(7) . . ?
C20 C21 Pd3 68.9(8) . . ?
C22 C21 H21 108.4 . . ?
C20 C21 H21 108.4 . . ?
Pd3 C21 H21 108.4 . . ?
C21A C22A Pd3 71.2(6) . . ?
C21A C22A H22C 116.5 . . ?
Pd3 C22A H22C 116.5 . . ?
C21A C22A H22D 116.5 . . ?
Pd3 C22A H22D 116.5 . . ?
H22C C22A H22D 113.5 . . ?
C22A C21A C20A 137.3(9) . . ?
C22A C21A Pd3 73.2(6) . . ?
C20A C21A Pd3 70.7(5) . . ?
C22A C21A H21A 105.6 . . ?
C20A C21A H21A 105.6 . . ?
Pd3 C21A H21A 105.6 . . ?
C21A C20A Pd3 68.8(5) . . ?
C21A C20A H20C 116.8 . . ?
Pd3 C20A H20C 116.8 . . ?
C21A C20A H20D 116.8 . . ?
Pd3 C20A H20D 116.8 . . ?
H20C C20A H20D 113.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C5 C4 -0.2(5) . . . . ?
Pd1 N1 C5 C4 -179.9(3) . . . . ?
C1 N1 C5 C6 -179.1(3) . . . . ?
Pd1 N1 C5 C6 1.2(4) . . . . ?
N1 C5 C4 C3 -2.1(6) . . . . ?
C6 C5 C4 C3 176.8(3) . . . . ?
C6 P2 C7 C12 134.4(3) . . . . ?
Pd2 P2 C7 C12 -119.6(3) 2_666 . . . ?
Pd1 P2 C7 C12 27.3(4) . . . . ?
C6 P2 C7 C8 -48.3(3) . . . . ?
Pd2 P2 C7 C8 57.8(3) 2_666 . . . ?
Pd1 P2 C7 C8 -155.3(3) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
P2 C7 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C5 C4 C3 C2 2.3(6) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C8 C7 C12 C11 -0.1(6) . . . . ?
P2 C7 C12 C11 177.3(3) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C5 N1 C1 C2 2.2(5) . . . . ?
Pd1 N1 C1 C2 -178.1(3) . . . . ?
C5 N1 C1 C13 -174.8(3) . . . . ?
Pd1 N1 C1 C13 4.9(4) . . . . ?
C3 C2 C1 N1 -2.0(6) . . . . ?
C3 C2 C1 C13 174.9(3) . . . . ?
N1 C1 C13 O1 -169.4(3) . . . . ?
C2 C1 C13 O1 13.6(5) . . . . ?
N1 C1 C13 P1 15.8(4) . . . . ?
C2 C1 C13 P1 -161.2(3) . . . . ?
C14 P1 C13 O1 -88.8(3) . . . . ?
Pd2 P1 C13 O1 26.0(4) . . . . ?
Pd1 P1 C13 O1 160.6(3) . . . . ?
C14 P1 C13 C1 85.9(3) . . . . ?
Pd2 P1 C13 C1 -159.3(2) . . . . ?
Pd1 P1 C13 C1 -24.7(3) . . . . ?
C17 C16 C15 C14 -2.6(6) . . . . ?
N1 C5 C6 O2 -150.8(3) . . . . ?
C4 C5 C6 O2 30.2(5) . . . . ?
N1 C5 C6 P2 29.3(4) . . . . ?
C4 C5 C6 P2 -149.6(3) . . . . ?
C7 P2 C6 O2 10.8(4) . . . . ?
Pd2 P2 C6 O2 -103.5(3) 2_666 . . . ?
Pd1 P2 C6 O2 141.4(3) . . . . ?
C7 P2 C6 C5 -169.3(2) . . . . ?
Pd2 P2 C6 C5 76.4(2) 2_666 . . . ?
Pd1 P2 C6 C5 -38.8(2) . . . . ?
C14 C19 C18 C17 -0.4(6) . . . . ?
C18 C19 C14 C15 0.7(6) . . . . ?
C18 C19 C14 P1 -173.7(3) . . . . ?
C16 C15 C14 C19 0.7(6) . . . . ?
C16 C15 C14 P1 175.2(3) . . . . ?
C13 P1 C14 C19 -135.7(3) . . . . ?
Pd2 P1 C14 C19 104.0(3) . . . . ?
Pd1 P1 C14 C19 -35.6(3) . . . . ?
C13 P1 C14 C15 49.9(3) . . . . ?
Pd2 P1 C14 C15 -70.5(3) . . . . ?
Pd1 P1 C14 C15 149.9(3) . . . . ?
C15 C16 C17 C18 3.0(7) . . . . ?
C19 C18 C17 C16 -1.5(7) . . . . ?
Pd3 C22 C21 C20 36.6(16) . . . . ?
Pd3 C20 C21 C22 -37.8(16) . . . . ?
Pd3 C22A C21A C20A -33.4(13) . . . . ?
C22A C21A C20A Pd3 34.0(13) . . . . ?

_refine_diff_density_max         0.839
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_MSB-VSK-292
_database_code_depnum_ccdc_archive 'CCDC 1502941'
_audit_update_record             
;
2016-09-24 deposited with the CCDC.
2017-04-20 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         'C56 H42 N4 O9 P4'
_chemical_formula_sum            'C56 H42 N4 O9 P4'
_chemical_formula_weight         1038.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.9200(3)
_cell_length_b                   19.0391(8)
_cell_length_c                   20.9881(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.725(2)
_cell_angle_gamma                90
_cell_volume                     5115.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9587
_cell_measurement_theta_min      3.1250
_cell_measurement_theta_max      72.6190

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.877
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.61938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Numabs Rigaku 1999'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28013
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.147
_diffrn_reflns_theta_max         72.767
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9815
_reflns_number_gt                6159
_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)+(0.1449P)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         9815
_refine_ls_number_parameters     660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2652
_refine_ls_wR_factor_gt          0.2069
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P4 P 0.12810(7) 0.47309(7) 0.22944(5) 0.0315(3) Uani 1 1 d . . . . .
P2 P 0.48511(7) 0.55394(7) 0.33323(5) 0.0309(3) Uani 1 1 d . . . . .
P3 P 0.21490(7) 0.59103(7) 0.42909(5) 0.0297(3) Uani 1 1 d . . . . .
P1 P 0.35304(7) 0.55700(7) 0.09801(5) 0.0309(3) Uani 1 1 d . . . . .
O7 O -0.0342(2) 0.54652(19) 0.16295(13) 0.0367(8) Uani 1 1 d . . . . .
O3 O 0.5498(2) 0.68723(18) 0.36697(14) 0.0362(8) Uani 1 1 d . . . . .
O2 O 0.1808(2) 0.64049(18) 0.09918(14) 0.0375(8) Uani 1 1 d . . . . .
O6 O 0.3075(2) 0.71395(18) 0.39711(14) 0.0371(8) Uani 1 1 d . . . . .
O4 O 0.66323(19) 0.51924(18) 0.41366(14) 0.0383(8) Uani 1 1 d . . . . .
O5 O 0.24036(19) 0.65087(19) 0.54952(13) 0.0384(8) Uani 1 1 d . . . . .
O1 O 0.2783(2) 0.5516(2) -0.03027(15) 0.0449(9) Uani 1 1 d . . . . .
O8 O 0.0028(3) 0.3657(2) 0.17665(15) 0.0493(9) Uani 1 1 d . . . . .
N1 N 0.3849(2) 0.6449(2) 0.22455(15) 0.0302(9) Uani 1 1 d . . . . .
N4 N 0.1536(2) 0.4741(2) 0.09090(16) 0.0296(8) Uani 1 1 d . . . . .
N3 N 0.1403(2) 0.6147(2) 0.28947(15) 0.0291(8) Uani 1 1 d . . . . .
N2 N 0.4383(2) 0.5915(2) 0.46346(16) 0.0301(9) Uani 1 1 d . . . . .
O9 O 0.3545(2) 0.2972(2) 0.27620(18) 0.0582(11) Uani 1 1 d . . . . .
C47 C 0.4282(3) 0.6862(2) 0.27202(18) 0.0268(9) Uani 1 1 d . . . . .
C39 C 0.5789(3) 0.5486(2) 0.4103(2) 0.0294(10) Uani 1 1 d . . . . .
C11 C 0.0169(3) 0.3952(3) 0.0466(2) 0.0332(11) Uani 1 1 d . . . . .
H11 H -0.0376 0.3639 0.0539 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0295(3) 0.6811(3) 0.2103(2) 0.0303(10) Uani 1 1 d . . . . .
H22 H -0.0211 0.6809 0.1731 0.036 Uiso 1 1 calc R U . . .
C52 C 0.2695(3) 0.6292(3) 0.12432(18) 0.0307(10) Uani 1 1 d . . . . .
C13 C 0.0570(3) 0.4150(3) 0.1651(2) 0.0334(10) Uani 1 1 d . . . . .
C9 C 0.1187(3) 0.4536(3) -0.0233(2) 0.0335(11) Uani 1 1 d . . . . .
H9 H 0.1358 0.4631 -0.0651 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4008(3) 0.6159(2) 0.51526(19) 0.0303(10) Uani 1 1 d . . . . .
C7 C 0.2624(3) 0.5341(3) 0.02284(19) 0.0313(10) Uani 1 1 d . . . . .
C23 C 0.0623(3) 0.7432(3) 0.2400(2) 0.0328(10) Uani 1 1 d . . . . .
H23 H 0.0350 0.7868 0.2234 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0764(3) 0.4292(3) 0.0976(2) 0.0319(10) Uani 1 1 d . . . . .
C32 C 0.0070(3) 0.5620(3) 0.43025(19) 0.0327(10) Uani 1 1 d . . . . .
H32 H 0.0297 0.5147 0.4276 0.039 Uiso 1 1 calc R U . . .
C1 C 0.4441(3) 0.6114(3) 0.0597(2) 0.0315(10) Uani 1 1 d . . . . .
C21 C 0.0721(3) 0.6191(3) 0.23588(19) 0.0291(10) Uani 1 1 d . . . . .
C8 C 0.1739(3) 0.4857(3) 0.03098(18) 0.0300(10) Uani 1 1 d . . . . .
C25 C 0.1713(3) 0.6753(3) 0.31782(19) 0.0294(10) Uani 1 1 d . . . . .
C38 C 0.5410(3) 0.5772(3) 0.4692(2) 0.0316(10) Uani 1 1 d . . . . .
C20 C 0.0409(3) 0.5510(3) 0.20420(19) 0.0317(11) Uani 1 1 d . . . . .
C28 C 0.0450(3) 0.6843(3) 0.4408(2) 0.0342(10) Uani 1 1 d . . . . .
H28 H 0.0944 0.7215 0.4464 0.041 Uiso 1 1 calc R U . . .
C27 C 0.0789(3) 0.6160(3) 0.43539(18) 0.0313(10) Uani 1 1 d . . . . .
C35 C 0.4621(3) 0.6275(3) 0.5734(2) 0.0359(11) Uani 1 1 d . . . . .
H35 H 0.4321 0.6452 0.6091 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0610(3) 0.6989(3) 0.4382(2) 0.0363(11) Uani 1 1 d . . . . .
H29 H -0.0842 0.7461 0.4406 0.044 Uiso 1 1 calc R U . . .
C46 C 0.4952(3) 0.6519(3) 0.32711(19) 0.0310(10) Uani 1 1 d . . . . .
C24 C 0.1360(3) 0.7410(3) 0.29474(19) 0.0330(10) Uani 1 1 d . . . . .
H24 H 0.1615 0.7829 0.3158 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0659(3) 0.4394(3) 0.2958(2) 0.0312(10) Uani 1 1 d . . . . .
C19 C -0.0413(3) 0.4413(3) 0.2988(2) 0.0314(10) Uani 1 1 d . . . . .
H19 H -0.0861 0.4649 0.2661 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2430(3) 0.6699(3) 0.38080(19) 0.0316(10) Uani 1 1 d . . . . .
C10 C 0.0389(3) 0.4080(3) -0.0147(2) 0.0355(11) Uani 1 1 d . . . . .
H10 H -0.0003 0.3856 -0.0506 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5737(3) 0.5283(3) 0.2759(2) 0.0359(11) Uani 1 1 d . . . . .
C51 C 0.3201(3) 0.6749(3) 0.17726(18) 0.0285(10) Uani 1 1 d . . . . .
C2 C 0.4162(3) 0.6732(3) 0.0256(2) 0.0360(11) Uani 1 1 d . . . . .
H2 H 0.3475 0.6913 0.0249 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6078(3) 0.5869(3) 0.5262(2) 0.0365(11) Uani 1 1 d . . . . .
H37 H 0.6799 0.5758 0.5287 0.044 Uiso 1 1 calc R U . . .
C50 C 0.2979(3) 0.7458(3) 0.17501(19) 0.0330(11) Uani 1 1 d . . . . .
H50 H 0.2500 0.7646 0.1410 0.040 Uiso 1 1 calc R U . . .
C17 C -0.0193(3) 0.3737(3) 0.3965(2) 0.0404(12) Uani 1 1 d . . . . .
H17 H -0.0480 0.3510 0.4304 0.048 Uiso 1 1 calc R U . . .
C41 C 0.6702(3) 0.5617(3) 0.2737(2) 0.0418(12) Uani 1 1 d . . . . .
H41 H 0.6922 0.5986 0.3029 0.050 Uiso 1 1 calc R U . . .
C48 C 0.4131(3) 0.7589(3) 0.2730(2) 0.0345(11) Uani 1 1 d . . . . .
H48 H 0.4476 0.7869 0.3069 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5674(3) 0.6130(3) 0.5788(2) 0.0399(12) Uani 1 1 d . . . . .
H36 H 0.6114 0.6210 0.6181 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1293(3) 0.4047(3) 0.3446(2) 0.0398(12) Uani 1 1 d . . . . .
H15 H 0.2027 0.4036 0.3441 0.048 Uiso 1 1 calc R U . . .
C18 C -0.0836(3) 0.4094(3) 0.3486(2) 0.0388(12) Uani 1 1 d . . . . .
H18 H -0.1566 0.4118 0.3501 0.047 Uiso 1 1 calc R U . . .
C30 C -0.1324(3) 0.6444(3) 0.4322(2) 0.0427(13) Uani 1 1 d . . . . .
H30 H -0.2049 0.6541 0.4302 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2839(3) 0.6264(3) 0.5074(2) 0.0339(11) Uani 1 1 d . . . . .
C49 C 0.3462(3) 0.7892(3) 0.2229(2) 0.0401(12) Uani 1 1 d . . . . .
H49 H 0.3340 0.8384 0.2217 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4862(3) 0.7084(3) -0.0067(2) 0.0397(12) Uani 1 1 d . . . . .
H3 H 0.4660 0.7502 -0.0298 0.048 Uiso 1 1 calc R U . . .
C16 C 0.0872(3) 0.3720(3) 0.3937(2) 0.0398(12) Uani 1 1 d . . . . .
H16 H 0.1319 0.3478 0.4262 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7033(4) 0.4868(3) 0.1873(2) 0.0537(15) Uani 1 1 d . . . . .
H43 H 0.7480 0.4720 0.1574 0.064 Uiso 1 1 calc R U . . .
C42 C 0.7329(4) 0.5407(4) 0.2287(3) 0.0555(16) Uani 1 1 d . . . . .
H42 H 0.7974 0.5640 0.2267 0.067 Uiso 1 1 calc R U . . .
C31 C -0.0991(3) 0.5768(3) 0.4290(2) 0.0438(13) Uani 1 1 d . . . . .
H31 H -0.1483 0.5395 0.4259 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5861(3) 0.6821(3) -0.0054(2) 0.0450(13) Uani 1 1 d . . . . .
H4 H 0.6350 0.7060 -0.0275 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5434(3) 0.5865(3) 0.0601(3) 0.0478(13) Uani 1 1 d . . . . .
H6 H 0.5639 0.5445 0.0828 0.057 Uiso 1 1 calc R U . . .
C44 C 0.6087(4) 0.4537(3) 0.1888(2) 0.0548(15) Uani 1 1 d . . . . .
H44 H 0.5880 0.4165 0.1597 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2879(4) 0.2906(4) 0.2172(3) 0.0558(16) Uani 1 1 d . . . . .
H54A H 0.2144 0.2971 0.2245 0.067 Uiso 1 1 calc R U . . .
H54B H 0.2948 0.2429 0.1994 0.067 Uiso 1 1 calc R U . . .
C53 C 0.3154(4) 0.3437(4) 0.1707(3) 0.0689(19) Uani 1 1 d . . . . .
H53A H 0.3119 0.3907 0.1892 0.103 Uiso 1 1 calc R U . . .
H53B H 0.2662 0.3406 0.1309 0.103 Uiso 1 1 calc R U . . .
H53C H 0.3864 0.3349 0.1611 0.103 Uiso 1 1 calc R U . . .
C56 C 0.2553(5) 0.2197(4) 0.3383(4) 0.089(2) Uani 1 1 d . . . . .
H56A H 0.2380 0.2567 0.3675 0.133 Uiso 1 1 calc R U . . .
H56B H 0.2601 0.1745 0.3608 0.133 Uiso 1 1 calc R U . . .
H56C H 0.2007 0.2172 0.3011 0.133 Uiso 1 1 calc R U . . .
C45 C 0.5434(4) 0.4752(3) 0.2332(2) 0.0424(12) Uani 1 1 d . . . . .
H45 H 0.4777 0.4529 0.2337 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3574(4) 0.2360(4) 0.3160(3) 0.0592(16) Uani 1 1 d . . . . .
H55A H 0.4107 0.2429 0.3540 0.071 Uiso 1 1 calc R U . . .
H55B H 0.3792 0.1953 0.2916 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6147(4) 0.6219(3) 0.0278(3) 0.0584(16) Uani 1 1 d . . . . .
H5 H 0.6836 0.6042 0.0287 0.070 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
P4 C14 1.816(4) . ?
P4 C13 1.886(5) . ?
P4 C20 1.894(5) . ?
P2 C40 1.834(4) . ?
P2 C46 1.875(5) . ?
P2 C39 1.889(4) . ?
P3 C27 1.843(4) . ?
P3 C26 1.874(5) . ?
P3 C33 1.886(4) . ?
P1 C1 1.832(4) . ?
P1 C52 1.876(5) . ?
P1 C7 1.885(4) . ?
O7 C20 1.214(5) . ?
O3 C46 1.222(5) . ?
O2 C52 1.215(4) . ?
O6 C26 1.199(5) . ?
O4 C39 1.219(5) . ?
O5 C33 1.203(5) . ?
O1 C7 1.207(5) . ?
O8 C13 1.216(5) . ?
N1 C47 1.332(5) . ?
N1 C51 1.337(5) . ?
N4 C12 1.335(5) . ?
N4 C8 1.337(5) . ?
N3 C25 1.335(6) . ?
N3 C21 1.335(5) . ?
N2 C34 1.332(5) . ?
N2 C38 1.344(5) . ?
O9 C54 1.416(6) . ?
O9 C55 1.431(7) . ?
C47 C48 1.399(7) . ?
C47 C46 1.497(5) . ?
C39 C38 1.492(6) . ?
C11 C10 1.377(6) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C22 C23 1.377(7) . ?
C22 C21 1.380(6) . ?
C22 H22 0.9500 . ?
C52 C51 1.491(6) . ?
C13 C12 1.496(6) . ?
C9 C10 1.379(6) . ?
C9 C8 1.401(6) . ?
C9 H9 0.9500 . ?
C34 C35 1.380(5) . ?
C34 C33 1.510(5) . ?
C7 C8 1.497(6) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C32 C27 1.380(6) . ?
C32 C31 1.396(6) . ?
C32 H32 0.9500 . ?
C1 C6 1.366(6) . ?
C1 C2 1.399(7) . ?
C21 C20 1.488(6) . ?
C25 C24 1.396(7) . ?
C25 C26 1.512(5) . ?
C38 C37 1.389(6) . ?
C28 C27 1.382(7) . ?
C28 C29 1.391(5) . ?
C28 H28 0.9500 . ?
C35 C36 1.379(6) . ?
C35 H35 0.9500 . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C14 C15 1.391(6) . ?
C14 C19 1.395(5) . ?
C19 C18 1.383(6) . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C40 C45 1.374(7) . ?
C40 C41 1.405(6) . ?
C51 C50 1.381(7) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9500 . ?
C37 C36 1.375(6) . ?
C37 H37 0.9500 . ?
C50 C49 1.383(6) . ?
C50 H50 0.9500 . ?
C17 C16 1.386(6) . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C41 C42 1.383(7) . ?
C41 H41 0.9500 . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C36 H36 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C30 C31 1.361(7) . ?
C30 H30 0.9500 . ?
C49 H49 0.9500 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C43 C42 1.366(8) . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
C31 H31 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C6 C5 1.390(7) . ?
C6 H6 0.9500 . ?
C44 C45 1.399(7) . ?
C44 H44 0.9500 . ?
C54 C53 1.483(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 C55 1.491(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C45 H45 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C5 H5 0.9500 . ?

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
C14 P4 C13 96.8(2) . . ?
C14 P4 C20 100.53(19) . . ?
C13 P4 C20 92.6(2) . . ?
C40 P2 C46 99.4(2) . . ?
C40 P2 C39 99.35(18) . . ?
C46 P2 C39 93.98(19) . . ?
C27 P3 C26 95.03(19) . . ?
C27 P3 C33 100.88(18) . . ?
C26 P3 C33 94.7(2) . . ?
C1 P1 C52 98.3(2) . . ?
C1 P1 C7 97.24(19) . . ?
C52 P1 C7 95.65(18) . . ?
C47 N1 C51 117.5(4) . . ?
C12 N4 C8 116.6(4) . . ?
C25 N3 C21 116.5(4) . . ?
C34 N2 C38 117.4(3) . . ?
C54 O9 C55 113.8(4) . . ?
N1 C47 C48 123.3(4) . . ?
N1 C47 C46 117.5(4) . . ?
C48 C47 C46 119.2(4) . . ?
O4 C39 C38 120.6(4) . . ?
O4 C39 P2 122.6(3) . . ?
C38 C39 P2 116.5(3) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C23 C22 C21 118.4(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
O2 C52 C51 120.9(4) . . ?
O2 C52 P1 123.2(3) . . ?
C51 C52 P1 115.8(3) . . ?
O8 C13 C12 120.2(4) . . ?
O8 C13 P4 123.3(3) . . ?
C12 C13 P4 116.4(3) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C34 C35 123.3(3) . . ?
N2 C34 C33 115.2(3) . . ?
C35 C34 C33 121.5(4) . . ?
O1 C7 C8 120.1(4) . . ?
O1 C7 P1 123.1(3) . . ?
C8 C7 P1 116.4(3) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N4 C12 C11 124.1(4) . . ?
N4 C12 C13 116.0(4) . . ?
C11 C12 C13 119.9(4) . . ?
C27 C32 C31 120.0(5) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C6 C1 C2 118.2(4) . . ?
C6 C1 P1 117.3(4) . . ?
C2 C1 P1 124.3(3) . . ?
N3 C21 C22 124.4(4) . . ?
N3 C21 C20 115.5(4) . . ?
C22 C21 C20 120.1(4) . . ?
N4 C8 C9 123.5(4) . . ?
N4 C8 C7 117.3(4) . . ?
C9 C8 C7 119.3(4) . . ?
N3 C25 C24 123.7(4) . . ?
N3 C25 C26 116.3(4) . . ?
C24 C25 C26 119.8(4) . . ?
N2 C38 C37 122.8(4) . . ?
N2 C38 C39 115.4(3) . . ?
C37 C38 C39 121.8(3) . . ?
O7 C20 C21 121.5(4) . . ?
O7 C20 P4 122.2(4) . . ?
C21 C20 P4 116.2(3) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C32 C27 C28 119.4(4) . . ?
C32 C27 P3 116.1(4) . . ?
C28 C27 P3 124.4(3) . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
O3 C46 C47 120.6(4) . . ?
O3 C46 P2 122.7(3) . . ?
C47 C46 P2 116.6(3) . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C15 C14 C19 117.9(4) . . ?
C15 C14 P4 117.1(3) . . ?
C19 C14 P4 124.8(3) . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
O6 C26 C25 121.5(4) . . ?
O6 C26 P3 125.7(3) . . ?
C25 C26 P3 112.8(3) . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C45 C40 C41 119.2(4) . . ?
C45 C40 P2 118.4(3) . . ?
C41 C40 P2 122.4(4) . . ?
N1 C51 C50 123.3(4) . . ?
N1 C51 C52 118.2(4) . . ?
C50 C51 C52 118.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C36 C37 C38 118.7(4) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C51 C50 C49 119.2(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C42 C41 C40 119.7(5) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C37 C36 C35 118.9(4) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
O5 C33 C34 122.0(4) . . ?
O5 C33 P3 124.5(3) . . ?
C34 C33 P3 113.3(3) . . ?
C50 C49 C48 118.3(5) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C30 C31 C32 120.4(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C1 C6 C5 120.8(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
O9 C54 C53 110.1(5) . . ?
O9 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
O9 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C40 C45 C44 120.3(5) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
O9 C55 C56 113.4(5) . . ?
O9 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
O9 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?

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
C51 N1 C47 C48 -3.2(5) . . . . ?
C51 N1 C47 C46 176.1(3) . . . . ?
C40 P2 C39 O4 -14.6(4) . . . . ?
C46 P2 C39 O4 -114.9(4) . . . . ?
C40 P2 C39 C38 170.4(3) . . . . ?
C46 P2 C39 C38 70.2(3) . . . . ?
C1 P1 C52 O2 107.9(4) . . . . ?
C7 P1 C52 O2 9.7(4) . . . . ?
C1 P1 C52 C51 -69.8(3) . . . . ?
C7 P1 C52 C51 -168.0(3) . . . . ?
C14 P4 C13 O8 -10.0(4) . . . . ?
C20 P4 C13 O8 -111.0(4) . . . . ?
C14 P4 C13 C12 174.2(3) . . . . ?
C20 P4 C13 C12 73.3(3) . . . . ?
C38 N2 C34 C35 0.6(7) . . . . ?
C38 N2 C34 C33 -176.0(4) . . . . ?
C1 P1 C7 O1 4.2(5) . . . . ?
C52 P1 C7 O1 103.3(4) . . . . ?
C1 P1 C7 C8 177.6(3) . . . . ?
C52 P1 C7 C8 -83.3(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C8 N4 C12 C11 -0.6(6) . . . . ?
C8 N4 C12 C13 178.0(4) . . . . ?
C10 C11 C12 N4 0.4(7) . . . . ?
C10 C11 C12 C13 -178.1(4) . . . . ?
O8 C13 C12 N4 -166.1(4) . . . . ?
P4 C13 C12 N4 9.8(5) . . . . ?
O8 C13 C12 C11 12.6(7) . . . . ?
P4 C13 C12 C11 -171.5(3) . . . . ?
C52 P1 C1 C6 150.1(4) . . . . ?
C7 P1 C1 C6 -113.1(4) . . . . ?
C52 P1 C1 C2 -35.4(4) . . . . ?
C7 P1 C1 C2 61.4(4) . . . . ?
C25 N3 C21 C22 -2.8(5) . . . . ?
C25 N3 C21 C20 178.4(3) . . . . ?
C23 C22 C21 N3 2.9(6) . . . . ?
C23 C22 C21 C20 -178.4(3) . . . . ?
C12 N4 C8 C9 0.2(6) . . . . ?
C12 N4 C8 C7 -178.1(4) . . . . ?
C10 C9 C8 N4 0.3(7) . . . . ?
C10 C9 C8 C7 178.6(4) . . . . ?
O1 C7 C8 N4 -173.2(4) . . . . ?
P1 C7 C8 N4 13.2(5) . . . . ?
O1 C7 C8 C9 8.4(7) . . . . ?
P1 C7 C8 C9 -165.2(3) . . . . ?
C21 N3 C25 C24 0.5(5) . . . . ?
C21 N3 C25 C26 176.1(3) . . . . ?
C34 N2 C38 C37 -0.1(7) . . . . ?
C34 N2 C38 C39 178.9(4) . . . . ?
O4 C39 C38 N2 -163.2(4) . . . . ?
P2 C39 C38 N2 11.9(5) . . . . ?
O4 C39 C38 C37 15.8(7) . . . . ?
P2 C39 C38 C37 -169.2(4) . . . . ?
N3 C21 C20 O7 165.7(3) . . . . ?
C22 C21 C20 O7 -13.2(6) . . . . ?
N3 C21 C20 P4 -16.7(4) . . . . ?
C22 C21 C20 P4 164.4(3) . . . . ?
C14 P4 C20 O7 -92.1(3) . . . . ?
C13 P4 C20 O7 5.3(3) . . . . ?
C14 P4 C20 C21 90.3(3) . . . . ?
C13 P4 C20 C21 -172.2(3) . . . . ?
C31 C32 C27 C28 1.6(6) . . . . ?
C31 C32 C27 P3 -174.6(3) . . . . ?
C29 C28 C27 C32 -2.9(6) . . . . ?
C29 C28 C27 P3 172.9(3) . . . . ?
C26 P3 C27 C32 140.8(3) . . . . ?
C33 P3 C27 C32 -123.4(3) . . . . ?
C26 P3 C27 C28 -35.1(4) . . . . ?
C33 P3 C27 C28 60.7(4) . . . . ?
N2 C34 C35 C36 -0.3(8) . . . . ?
C33 C34 C35 C36 176.1(5) . . . . ?
C27 C28 C29 C30 2.0(7) . . . . ?
N1 C47 C46 O3 168.6(3) . . . . ?
C48 C47 C46 O3 -12.1(5) . . . . ?
N1 C47 C46 P2 -14.3(4) . . . . ?
C48 C47 C46 P2 165.0(3) . . . . ?
C40 P2 C46 O3 -100.6(3) . . . . ?
C39 P2 C46 O3 -0.4(3) . . . . ?
C40 P2 C46 C47 82.4(3) . . . . ?
C39 P2 C46 C47 -177.4(3) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
N3 C25 C24 C23 1.7(6) . . . . ?
C26 C25 C24 C23 -173.8(3) . . . . ?
C13 P4 C14 C15 115.3(4) . . . . ?
C20 P4 C14 C15 -150.8(4) . . . . ?
C13 P4 C14 C19 -59.7(4) . . . . ?
C20 P4 C14 C19 34.2(5) . . . . ?
C15 C14 C19 C18 -0.3(7) . . . . ?
P4 C14 C19 C18 174.6(4) . . . . ?
N3 C25 C26 O6 149.1(4) . . . . ?
C24 C25 C26 O6 -35.1(5) . . . . ?
N3 C25 C26 P3 -33.3(4) . . . . ?
C24 C25 C26 P3 142.6(3) . . . . ?
C27 P3 C26 O6 118.1(4) . . . . ?
C33 P3 C26 O6 16.7(4) . . . . ?
C27 P3 C26 C25 -59.5(3) . . . . ?
C33 P3 C26 C25 -160.9(3) . . . . ?
C12 C11 C10 C9 0.1(7) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C46 P2 C40 C45 -136.2(4) . . . . ?
C39 P2 C40 C45 128.2(4) . . . . ?
C46 P2 C40 C41 42.9(4) . . . . ?
C39 P2 C40 C41 -52.8(4) . . . . ?
C47 N1 C51 C50 1.1(5) . . . . ?
C47 N1 C51 C52 -178.9(3) . . . . ?
O2 C52 C51 N1 144.5(4) . . . . ?
P1 C52 C51 N1 -37.8(4) . . . . ?
O2 C52 C51 C50 -35.6(5) . . . . ?
P1 C52 C51 C50 142.1(3) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
P1 C1 C2 C3 -174.3(4) . . . . ?
N2 C38 C37 C36 -0.7(7) . . . . ?
C39 C38 C37 C36 -179.6(5) . . . . ?
N1 C51 C50 C49 1.5(6) . . . . ?
C52 C51 C50 C49 -178.4(3) . . . . ?
C45 C40 C41 C42 0.0(7) . . . . ?
P2 C40 C41 C42 -179.1(4) . . . . ?
N1 C47 C48 C49 2.6(6) . . . . ?
C46 C47 C48 C49 -176.7(3) . . . . ?
C38 C37 C36 C35 1.0(8) . . . . ?
C34 C35 C36 C37 -0.5(8) . . . . ?
C19 C14 C15 C16 1.4(7) . . . . ?
P4 C14 C15 C16 -174.0(4) . . . . ?
C14 C19 C18 C17 -0.9(7) . . . . ?
C16 C17 C18 C19 1.1(7) . . . . ?
C28 C29 C30 C31 0.2(7) . . . . ?
N2 C34 C33 O5 -176.9(5) . . . . ?
C35 C34 C33 O5 6.5(8) . . . . ?
N2 C34 C33 P3 7.7(5) . . . . ?
C35 C34 C33 P3 -169.0(4) . . . . ?
C27 P3 C33 O5 6.8(5) . . . . ?
C26 P3 C33 O5 102.9(5) . . . . ?
C27 P3 C33 C34 -177.8(3) . . . . ?
C26 P3 C33 C34 -81.8(4) . . . . ?
C51 C50 C49 C48 -2.1(6) . . . . ?
C47 C48 C49 C50 0.2(6) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C18 C17 C16 C15 -0.1(8) . . . . ?
C44 C43 C42 C41 1.7(8) . . . . ?
C40 C41 C42 C43 -1.4(8) . . . . ?
C29 C30 C31 C32 -1.5(7) . . . . ?
C27 C32 C31 C30 0.6(7) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
P1 C1 C6 C5 175.0(5) . . . . ?
C42 C43 C44 C45 -0.5(8) . . . . ?
C55 O9 C54 C53 -160.8(5) . . . . ?
C41 C40 C45 C44 1.2(7) . . . . ?
P2 C40 C45 C44 -179.7(4) . . . . ?
C43 C44 C45 C40 -1.0(8) . . . . ?
C54 O9 C55 C56 -64.3(7) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C1 C6 C5 C4 -0.4(9) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_msb-vsk-233_mo
_database_code_depnum_ccdc_archive 'CCDC 1502940'
_audit_update_record             
;
2016-09-24 deposited with the CCDC.
2017-04-20 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            'C40 H26 Cl2 N3 O6 P3'
_chemical_formula_weight         808.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   8.8960(5)
_cell_length_b                   13.1019(6)
_cell_length_c                   16.2731(7)
_cell_angle_alpha                93.834(4)
_cell_angle_beta                 96.273(4)
_cell_angle_gamma                106.767(5)
_cell_volume                     1795.51(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4255
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      29.2

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.369
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'Numabs Rigaku 1999'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku saturn 724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16019
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6317
_reflns_number_gt                5463
_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)+(0.0640P)²+1.6230P] 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         6317
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
P2 P 0.32687(7) 0.71442(5) 0.31957(4) 0.01590(16) Uani 1 1 d . . . . .
P1 P 0.66063(7) 0.82071(5) 0.15442(4) 0.01565(16) Uani 1 1 d . . . . .
P3 P 0.60950(8) 0.50789(5) 0.27423(4) 0.01723(16) Uani 1 1 d . . . . .
Cl1 Cl -0.04108(11) 0.81598(8) 0.67238(5) 0.0502(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28746(11) 0.89667(7) 0.64391(5) 0.0487(2) Uani 1 1 d . . . . .
O5 O 0.4416(2) 0.81163(14) 0.02095(11) 0.0231(4) Uani 1 1 d . . . . .
O6 O 0.3549(2) 0.34174(13) 0.20366(12) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.6095(2) 0.34858(15) 0.37533(12) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.7383(2) 1.03136(14) 0.12414(12) 0.0261(4) Uani 1 1 d . . . . .
O2 O 0.1136(2) 0.66289(15) 0.43336(13) 0.0305(5) Uani 1 1 d . . . . .
O3 O 0.0874(2) 0.80705(17) 0.32134(13) 0.0328(5) Uani 1 1 d . . . . .
N3 N 0.4656(2) 0.59096(15) 0.12583(13) 0.0152(4) Uani 1 1 d . . . . .
N2 N 0.3697(2) 0.51801(16) 0.37836(13) 0.0182(5) Uani 1 1 d . . . . .
N1 N 0.4252(2) 0.89674(15) 0.22486(12) 0.0161(4) Uani 1 1 d . . . . .
C34 C 0.3960(3) 0.48531(19) 0.12221(16) 0.0174(5) Uani 1 1 d . . . . .
C33 C 0.4345(3) 0.43191(19) 0.19576(16) 0.0175(5) Uani 1 1 d . . . . .
C9 C 0.4457(3) 1.0621(2) 0.16652(17) 0.0224(6) Uani 1 1 d . . . . .
H9 H 0.4961 1.1129 0.1333 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2619(3) 0.54213(19) 0.42035(16) 0.0184(5) Uani 1 1 d . . . . .
C20 C 0.2151(3) 0.63946(19) 0.39970(16) 0.0184(5) Uani 1 1 d . . . . .
C14 C 0.5021(3) 0.79276(18) 0.39058(15) 0.0167(5) Uani 1 1 d . . . . .
C22 C 0.1958(3) 0.4830(2) 0.48230(16) 0.0219(6) Uani 1 1 d . . . . .
H22 H 0.1236 0.5038 0.5117 0.026 Uiso 1 1 calc R U . . .
C38 C 0.4185(3) 0.64111(19) 0.06345(15) 0.0160(5) Uani 1 1 d . . . . .
C39 C 0.4907(3) 0.75944(19) 0.06965(15) 0.0166(5) Uani 1 1 d . . . . .
C10 C 0.3186(3) 1.0731(2) 0.20320(17) 0.0244(6) Uani 1 1 d . . . . .
H10 H 0.2830 1.1325 0.1962 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8349(3) 0.2973(2) 0.18700(16) 0.0216(6) Uani 1 1 d . . . . .
H29 H 0.8122 0.2241 0.1722 0.026 Uiso 1 1 calc R U . . .
C23 C 0.2391(3) 0.3935(2) 0.49930(17) 0.0239(6) Uani 1 1 d . . . . .
H23 H 0.1933 0.3507 0.5387 0.029 Uiso 1 1 calc R U . . .
C1 C 0.8181(3) 0.82369(18) 0.09058(15) 0.0160(5) Uani 1 1 d . . . . .
C19 C 0.6518(3) 0.7946(2) 0.37255(16) 0.0187(5) Uani 1 1 d . . . . .
H19 H 0.6623 0.7555 0.3248 0.022 Uiso 1 1 calc R U . . .
C15 C 0.4879(3) 0.8502(2) 0.46316(16) 0.0212(6) Uani 1 1 d . . . . .
H15 H 0.3883 0.8491 0.4762 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3008(3) 0.90818(19) 0.25918(15) 0.0171(5) Uani 1 1 d . . . . .
C18 C 0.7853(3) 0.8543(2) 0.42542(17) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.8854 0.8561 0.4128 0.027 Uiso 1 1 calc R U . . .
C28 C 0.7195(3) 0.3379(2) 0.21245(16) 0.0204(5) Uani 1 1 d . . . . .
H28 H 0.6191 0.2918 0.2150 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2438(3) 0.9948(2) 0.25083(16) 0.0220(6) Uani 1 1 d . . . . .
H11 H 0.1577 1.0005 0.2764 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9348(3) 0.7808(2) 0.12308(16) 0.0203(5) Uani 1 1 d . . . . .
H6 H 0.9280 0.7524 0.1739 0.024 Uiso 1 1 calc R U . . .
C17 C 0.7701(3) 0.9112(2) 0.49674(17) 0.0251(6) Uani 1 1 d . . . . .
H17 H 0.8601 0.9513 0.5322 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6404(3) 0.95796(19) 0.14719(16) 0.0195(5) Uani 1 1 d . . . . .
C4 C 1.0741(3) 0.8237(2) 0.00682(17) 0.0225(6) Uani 1 1 d . . . . .
H4 H 1.1611 0.8254 -0.0206 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8306(3) 0.86594(19) 0.01459(16) 0.0192(5) Uani 1 1 d . . . . .
H2 H 0.7530 0.8944 -0.0082 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4974(3) 0.97340(19) 0.18021(15) 0.0181(5) Uani 1 1 d . . . . .
C37 C 0.3068(3) 0.5891(2) -0.00358(16) 0.0237(6) Uani 1 1 d . . . . .
H37 H 0.2757 0.6274 -0.0448 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9570(3) 0.86589(19) -0.02714(16) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.9643 0.8940 -0.0780 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6227(3) 0.9090(2) 0.51572(17) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.6133 0.9471 0.5642 0.030 Uiso 1 1 calc R U . . .
C26 C 0.5452(3) 0.41398(19) 0.35493(16) 0.0199(5) Uani 1 1 d . . . . .
C5 C 1.0605(3) 0.7797(2) 0.08081(17) 0.0241(6) Uani 1 1 d . . . . .
H5 H 1.1363 0.7490 0.1025 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7515(3) 0.44744(19) 0.23453(15) 0.0176(5) Uani 1 1 d . . . . .
C25 C 0.4151(3) 0.4332(2) 0.39812(16) 0.0193(5) Uani 1 1 d . . . . .
C32 C 0.9035(3) 0.5150(2) 0.23134(16) 0.0211(6) Uani 1 1 d . . . . .
H32 H 0.9275 0.5881 0.2469 0.025 Uiso 1 1 calc R U . . .
C35 C 0.2872(3) 0.4267(2) 0.05565(16) 0.0226(6) Uani 1 1 d . . . . .
H35 H 0.2452 0.3528 0.0543 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2195(3) 0.8166(2) 0.30548(15) 0.0188(5) Uani 1 1 d . . . . .
C30 C 0.9853(3) 0.3653(2) 0.18329(17) 0.0247(6) Uani 1 1 d . . . . .
H30 H 1.0634 0.3378 0.1661 0.030 Uiso 1 1 calc R U . . .
C24 C 0.3517(3) 0.3677(2) 0.45701(17) 0.0229(6) Uani 1 1 d . . . . .
H24 H 0.3842 0.3079 0.4677 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2428(3) 0.4800(2) -0.00819(17) 0.0280(6) Uani 1 1 d . . . . .
H36 H 0.1707 0.4427 -0.0537 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0186(3) 0.4734(2) 0.20499(17) 0.0257(6) Uani 1 1 d . . . . .
H31 H 1.1192 0.5189 0.2020 0.031 Uiso 1 1 calc R U . . .
C40 C 0.1121(4) 0.7915(3) 0.6207(2) 0.0382(8) Uani 1 1 d . . . . .
H40A H 0.1309 0.7259 0.6371 0.046 Uiso 1 1 calc R U . . .
H40B H 0.0790 0.7817 0.5612 0.046 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
P2 C14 1.829(2) . ?
P2 C13 1.867(3) . ?
P2 C20 1.883(3) . ?
P1 C1 1.826(3) . ?
P1 C7 1.868(3) . ?
P1 C39 1.878(3) . ?
P3 C27 1.824(3) . ?
P3 C26 1.881(3) . ?
P3 C33 1.883(3) . ?
Cl1 C40 1.770(3) . ?
Cl2 C40 1.742(3) . ?
O5 C39 1.207(3) . ?
O6 C33 1.213(3) . ?
O1 C26 1.205(3) . ?
O4 C7 1.209(3) . ?
O2 C20 1.206(3) . ?
O3 C13 1.204(3) . ?
N3 C34 1.338(3) . ?
N3 C38 1.339(3) . ?
N2 C21 1.332(3) . ?
N2 C25 1.334(3) . ?
N1 C12 1.333(3) . ?
N1 C8 1.333(3) . ?
C34 C35 1.389(4) . ?
C34 C33 1.483(3) . ?
C9 C10 1.374(4) . ?
C9 C8 1.391(4) . ?
C9 H9 0.9300 . ?
C21 C22 1.390(4) . ?
C21 C20 1.499(3) . ?
C14 C19 1.388(4) . ?
C14 C15 1.395(4) . ?
C22 C23 1.372(4) . ?
C22 H22 0.9300 . ?
C38 C37 1.384(4) . ?
C38 C39 1.489(3) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
C29 C28 1.373(4) . ?
C29 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C1 C6 1.390(4) . ?
C1 C2 1.391(3) . ?
C19 C18 1.384(4) . ?
C19 H19 0.9300 . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C12 C11 1.379(3) . ?
C12 C13 1.507(3) . ?
C18 C17 1.377(4) . ?
C18 H18 0.9300 . ?
C28 C27 1.394(3) . ?
C28 H28 0.9300 . ?
C11 H11 0.9300 . ?
C6 C5 1.378(4) . ?
C6 H6 0.9300 . ?
C17 C16 1.373(4) . ?
C17 H17 0.9300 . ?
C7 C8 1.493(4) . ?
C4 C5 1.372(4) . ?
C4 C3 1.394(4) . ?
C4 H4 0.9300 . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C37 C36 1.371(4) . ?
C37 H37 0.9300 . ?
C3 H3 0.9300 . ?
C16 H16 0.9300 . ?
C26 C25 1.489(4) . ?
C5 H5 0.9300 . ?
C27 C32 1.395(4) . ?
C25 C24 1.387(4) . ?
C32 C31 1.384(4) . ?
C32 H32 0.9300 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9300 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9300 . ?
C24 H24 0.9300 . ?
C36 H36 0.9300 . ?
C31 H31 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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
C14 P2 C13 100.58(11) . . ?
C14 P2 C20 97.11(11) . . ?
C13 P2 C20 99.35(11) . . ?
C1 P1 C7 101.19(11) . . ?
C1 P1 C39 96.47(11) . . ?
C7 P1 C39 92.51(11) . . ?
C27 P3 C26 98.11(11) . . ?
C27 P3 C33 96.52(11) . . ?
C26 P3 C33 92.46(11) . . ?
C34 N3 C38 116.6(2) . . ?
C21 N2 C25 117.3(2) . . ?
C12 N1 C8 117.9(2) . . ?
N3 C34 C35 123.3(2) . . ?
N3 C34 C33 116.6(2) . . ?
C35 C34 C33 120.1(2) . . ?
O6 C33 C34 120.0(2) . . ?
O6 C33 P3 122.03(19) . . ?
C34 C33 P3 117.97(17) . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C21 C22 123.1(2) . . ?
N2 C21 C20 117.0(2) . . ?
C22 C21 C20 119.9(2) . . ?
O2 C20 C21 120.0(2) . . ?
O2 C20 P2 126.17(19) . . ?
C21 C20 P2 113.81(18) . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 P2 119.66(19) . . ?
C15 C14 P2 121.01(19) . . ?
C23 C22 C21 118.7(2) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N3 C38 C37 123.5(2) . . ?
N3 C38 C39 116.5(2) . . ?
C37 C38 C39 120.0(2) . . ?
O5 C39 C38 120.3(2) . . ?
O5 C39 P1 122.73(19) . . ?
C38 C39 P1 116.98(17) . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C28 C29 C30 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C22 C23 C24 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 P1 115.57(19) . . ?
C2 C1 P1 125.68(19) . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N1 C12 C11 123.4(2) . . ?
N1 C12 C13 115.4(2) . . ?
C11 C12 C13 121.1(2) . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O4 C7 C8 121.6(2) . . ?
O4 C7 P1 124.3(2) . . ?
C8 C7 P1 113.92(17) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
N1 C8 C9 122.7(2) . . ?
N1 C8 C7 114.9(2) . . ?
C9 C8 C7 122.4(2) . . ?
C36 C37 C38 118.9(2) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O1 C26 C25 121.6(2) . . ?
O1 C26 P3 123.9(2) . . ?
C25 C26 P3 114.25(17) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C28 C27 C32 118.8(2) . . ?
C28 C27 P3 123.86(19) . . ?
C32 C27 P3 117.25(18) . . ?
N2 C25 C24 123.5(2) . . ?
N2 C25 C26 115.8(2) . . ?
C24 C25 C26 120.7(2) . . ?
C31 C32 C27 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C36 C35 C34 118.8(2) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
O3 C13 C12 120.0(2) . . ?
O3 C13 P2 124.9(2) . . ?
C12 C13 P2 114.46(17) . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C37 C36 C35 118.8(2) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
Cl2 C40 Cl1 111.76(17) . . ?
Cl2 C40 H40A 109.3 . . ?
Cl1 C40 H40A 109.3 . . ?
Cl2 C40 H40B 109.3 . . ?
Cl1 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?

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
C38 N3 C34 C35 4.0(3) . . . . ?
C38 N3 C34 C33 -173.2(2) . . . . ?
N3 C34 C33 O6 166.3(2) . . . . ?
C35 C34 C33 O6 -11.0(4) . . . . ?
N3 C34 C33 P3 -14.2(3) . . . . ?
C35 C34 C33 P3 168.47(19) . . . . ?
C27 P3 C33 O6 82.4(2) . . . . ?
C26 P3 C33 O6 -16.1(2) . . . . ?
C27 P3 C33 C34 -97.15(19) . . . . ?
C26 P3 C33 C34 164.40(19) . . . . ?
C25 N2 C21 C22 -0.4(4) . . . . ?
C25 N2 C21 C20 178.1(2) . . . . ?
N2 C21 C20 O2 177.1(2) . . . . ?
C22 C21 C20 O2 -4.3(4) . . . . ?
N2 C21 C20 P2 -2.6(3) . . . . ?
C22 C21 C20 P2 176.03(19) . . . . ?
C14 P2 C20 O2 96.8(2) . . . . ?
C13 P2 C20 O2 -5.2(3) . . . . ?
C14 P2 C20 C21 -83.50(19) . . . . ?
C13 P2 C20 C21 174.49(18) . . . . ?
C13 P2 C14 C19 -129.7(2) . . . . ?
C20 P2 C14 C19 129.3(2) . . . . ?
C13 P2 C14 C15 50.8(2) . . . . ?
C20 P2 C14 C15 -50.1(2) . . . . ?
N2 C21 C22 C23 -2.3(4) . . . . ?
C20 C21 C22 C23 179.2(2) . . . . ?
C34 N3 C38 C37 -1.6(3) . . . . ?
C34 N3 C38 C39 177.3(2) . . . . ?
N3 C38 C39 O5 -171.7(2) . . . . ?
C37 C38 C39 O5 7.2(4) . . . . ?
N3 C38 C39 P1 9.3(3) . . . . ?
C37 C38 C39 P1 -171.80(19) . . . . ?
C1 P1 C39 O5 -83.1(2) . . . . ?
C7 P1 C39 O5 18.5(2) . . . . ?
C1 P1 C39 C38 95.92(19) . . . . ?
C7 P1 C39 C38 -162.51(19) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C21 C22 C23 C24 2.8(4) . . . . ?
C7 P1 C1 C6 136.10(19) . . . . ?
C39 P1 C1 C6 -130.03(19) . . . . ?
C7 P1 C1 C2 -42.9(2) . . . . ?
C39 P1 C1 C2 50.9(2) . . . . ?
C15 C14 C19 C18 -1.1(4) . . . . ?
P2 C14 C19 C18 179.41(18) . . . . ?
C19 C14 C15 C16 0.6(4) . . . . ?
P2 C14 C15 C16 -179.92(19) . . . . ?
C8 N1 C12 C11 0.0(3) . . . . ?
C8 N1 C12 C13 177.3(2) . . . . ?
C14 C19 C18 C17 0.8(4) . . . . ?
C30 C29 C28 C27 0.2(4) . . . . ?
N1 C12 C11 C10 1.0(4) . . . . ?
C13 C12 C11 C10 -176.1(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
P1 C1 C6 C5 -179.31(19) . . . . ?
C19 C18 C17 C16 0.0(4) . . . . ?
C1 P1 C7 O4 -16.7(3) . . . . ?
C39 P1 C7 O4 -113.8(2) . . . . ?
C1 P1 C7 C8 168.75(18) . . . . ?
C39 P1 C7 C8 71.65(19) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
P1 C1 C2 C3 178.50(18) . . . . ?
C12 N1 C8 C9 -1.8(4) . . . . ?
C12 N1 C8 C7 177.1(2) . . . . ?
C10 C9 C8 N1 2.6(4) . . . . ?
C10 C9 C8 C7 -176.3(2) . . . . ?
O4 C7 C8 N1 -161.4(2) . . . . ?
P1 C7 C8 N1 13.3(3) . . . . ?
O4 C7 C8 C9 17.5(4) . . . . ?
P1 C7 C8 C9 -167.8(2) . . . . ?
N3 C38 C37 C36 -1.6(4) . . . . ?
C39 C38 C37 C36 179.5(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C5 C4 C3 C2 1.8(4) . . . . ?
C18 C17 C16 C15 -0.5(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C27 P3 C26 O1 9.8(3) . . . . ?
C33 P3 C26 O1 106.8(2) . . . . ?
C27 P3 C26 C25 -175.45(18) . . . . ?
C33 P3 C26 C25 -78.50(19) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C1 C6 C5 C4 1.7(4) . . . . ?
C29 C28 C27 C32 -0.8(4) . . . . ?
C29 C28 C27 P3 -176.64(19) . . . . ?
C26 P3 C27 C28 48.1(2) . . . . ?
C33 P3 C27 C28 -45.3(2) . . . . ?
C26 P3 C27 C32 -127.8(2) . . . . ?
C33 P3 C27 C32 138.8(2) . . . . ?
C21 N2 C25 C24 2.7(4) . . . . ?
C21 N2 C25 C26 -175.1(2) . . . . ?
O1 C26 C25 N2 170.4(2) . . . . ?
P3 C26 C25 N2 -4.5(3) . . . . ?
O1 C26 C25 C24 -7.5(4) . . . . ?
P3 C26 C25 C24 177.7(2) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
P3 C27 C32 C31 177.4(2) . . . . ?
N3 C34 C35 C36 -3.0(4) . . . . ?
C33 C34 C35 C36 174.1(2) . . . . ?
N1 C12 C13 O3 -162.4(2) . . . . ?
C11 C12 C13 O3 14.9(4) . . . . ?
N1 C12 C13 P2 8.9(3) . . . . ?
C11 C12 C13 P2 -173.78(19) . . . . ?
C14 P2 C13 O3 -121.6(2) . . . . ?
C20 P2 C13 O3 -22.5(3) . . . . ?
C14 P2 C13 C12 67.57(19) . . . . ?
C20 P2 C13 C12 166.68(17) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
N2 C25 C24 C23 -2.1(4) . . . . ?
C26 C25 C24 C23 175.6(2) . . . . ?
C38 C37 C36 C35 2.6(4) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C27 C32 C31 C30 -1.2(4) . . . . ?

_refine_diff_density_max         0.711
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.088

