#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316021
loop_
_publ_author_name
'Jeroen Wassenaar'
'Maxime A. Siegler'
'Anthony L. Spek'
'Bas de Bruin'
'Joost N. H. Reek'
'Jarl Ivar van der Vlugt'
_publ_section_title
;
 Versatile New C3-Symmetric Tripodal Tetraphosphine Ligands; Structural
 Flexibility to Stabilize CuI and RhI Species and Tune Their Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6495
_journal_page_last               6508
_journal_paper_doi               10.1021/ic100221w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C63 H51 N3 O1.85 P4, C4 H8 O'
_chemical_formula_sum            'C67 H59 N3 O2.85 P4'
_chemical_formula_weight         1075.45
_chemical_name_systematic
;  
 ?  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.7460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3670(3)
_cell_length_b                   15.7364(2)
_cell_length_c                   25.0442(4)
_cell_measurement_reflns_used    104841
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.70
_cell_volume                     5500.09(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 2006)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2259.2
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         9679
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0441P)²+3.0011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                6507
_reflns_number_total             9679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100221w_si_002_2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.80168(5) 0.07527(4) 0.02816(3) 0.02723(17) Uani 1 1 d . . .
P3 P 0.83179(5) 0.40697(5) 0.06617(3) 0.03361(19) Uani 1 1 d . . .
P4 P 0.81158(5) 0.22649(4) 0.11785(3) 0.02611(17) Uani 1 1 d . . .
C1 C 0.79002(18) 0.27201(15) 0.17869(11) 0.0273(6) Uani 1 1 d . . .
C2 C 0.84265(19) 0.32050(16) 0.22642(11) 0.0302(6) Uani 1 1 d . . .
C3 C 0.7824(2) 0.33898(16) 0.25609(12) 0.0325(7) Uani 1 1 d . . .
C4 C 0.7995(2) 0.38362(17) 0.30807(12) 0.0411(7) Uani 1 1 d . . .
H4 H 0.8605 0.4083 0.3305 0.049 Uiso 1 1 calc R . .
C5 C 0.7268(2) 0.39096(19) 0.32575(14) 0.0480(8) Uani 1 1 d . . .
H5 H 0.7376 0.4204 0.3611 0.058 Uiso 1 1 calc R . .
C6 C 0.6370(3) 0.3557(2) 0.29256(15) 0.0518(9) Uani 1 1 d . . .
H6 H 0.5876 0.3625 0.3056 0.062 Uiso 1 1 calc R . .
C7 C 0.6178(2) 0.31118(18) 0.24135(13) 0.0434(8) Uani 1 1 d . . .
H7 H 0.5563 0.2876 0.2189 0.052 Uiso 1 1 calc R . .
C8 C 0.6928(2) 0.30236(16) 0.22400(12) 0.0321(6) Uani 1 1 d . . .
C9 C 0.9447(2) 0.34907(19) 0.24949(13) 0.0443(8) Uani 1 1 d . . .
H9A H 0.9601 0.3835 0.2849 0.066 Uiso 0.50 1 calc PR . .
H9B H 0.9540 0.3831 0.2195 0.066 Uiso 0.50 1 calc PR . .
H9C H 0.9869 0.2993 0.2592 0.066 Uiso 0.50 1 calc PR . .
H9D H 0.9738 0.3271 0.2242 0.066 Uiso 0.50 1 calc PR . .
H9E H 0.9800 0.3275 0.2896 0.066 Uiso 0.50 1 calc PR . .
H9F H 0.9471 0.4113 0.2499 0.066 Uiso 0.50 1 calc PR . .
N1 N 0.69600(15) 0.25975(13) 0.17573(9) 0.0296(5) Uani 1 1 d . A .
C10 C 0.5553(2) 0.1424(2) 0.16348(13) 0.0432(8) Uani 1 1 d . A .
C11 C 0.6110(2) 0.0792(2) 0.19965(14) 0.0536(9) Uani 1 1 d . . .
H11 H 0.6734 0.0690 0.2019 0.064 Uiso 1 1 calc R . .
C12 C 0.5767(3) 0.0297(2) 0.23312(16) 0.0712(11) Uani 1 1 d . . .
H12 H 0.6160 -0.0132 0.2585 0.085 Uiso 1 1 calc R . .
C13 C 0.4859(4) 0.0436(3) 0.22892(19) 0.0784(13) Uani 1 1 d . . .
H13 H 0.4628 0.0111 0.2523 0.094 Uiso 1 1 calc R . .
C14 C 0.4289(3) 0.1034(3) 0.1917(2) 0.0781(13) Uani 1 1 d . . .
H14 H 0.3652 0.1109 0.1879 0.094 Uiso 1 1 calc R . .
C15 C 0.4626(2) 0.1534(2) 0.15921(16) 0.0607(10) Uani 1 1 d . . .
H15 H 0.4223 0.1957 0.1337 0.073 Uiso 1 1 calc R . .
P1 P 0.60891(5) 0.20055(5) 0.12177(3) 0.0393(2) Uani 1 1 d D . .
C16 C 0.5204(4) 0.2788(3) 0.07927(19) 0.0447(10) Uani 0.822(4) 1 d PDU A 1
C17 C 0.4296(3) 0.2521(3) 0.03890(17) 0.0766(15) Uani 0.822(4) 1 d PDU A 1
H17 H 0.4134 0.1935 0.0350 0.092 Uiso 0.822(4) 1 calc PR A 1
C18 C 0.3635(3) 0.3123(4) 0.00466(19) 0.0943(18) Uani 0.822(4) 1 d PDU A 1
H18 H 0.3019 0.2945 -0.0228 0.113 Uiso 0.822(4) 1 calc PR A 1
C19 C 0.3861(4) 0.3969(4) 0.0100(2) 0.0860(16) Uani 0.822(4) 1 d PDU A 1
H19 H 0.3402 0.4374 -0.0136 0.103 Uiso 0.822(4) 1 calc PR A 1
C20 C 0.4734(3) 0.4228(3) 0.04866(18) 0.0784(15) Uani 0.822(4) 1 d PDU A 1
H20 H 0.4887 0.4816 0.0522 0.094 Uiso 0.822(4) 1 calc PR A 1
C21 C 0.5410(3) 0.3644(3) 0.08346(16) 0.0584(12) Uani 0.822(4) 1 d PDU A 1
H21 H 0.6023 0.3837 0.1105 0.070 Uiso 0.822(4) 1 calc PR A 1
C16' C 0.5195(14) 0.2792(13) 0.0833(9) 0.056(3) Uani 0.178(4) 1 d PDU A 2
C17' C 0.4860(13) 0.2628(12) 0.0225(7) 0.067(3) Uani 0.178(4) 1 d PDU A 2
H17' H 0.5121 0.2171 0.0090 0.081 Uiso 0.178(4) 1 calc PR A 2
C18' C 0.4153(13) 0.3134(12) -0.0174(8) 0.084(3) Uani 0.178(4) 1 d PDU A 2
H18' H 0.3925 0.3027 -0.0584 0.101 Uiso 0.178(4) 1 calc PR A 2
C19' C 0.3778(16) 0.3794(14) 0.0023(10) 0.084(3) Uani 0.178(4) 1 d PDU A 2
H19' H 0.3291 0.4139 -0.0255 0.101 Uiso 0.178(4) 1 calc PR A 2
C20' C 0.4088(13) 0.3965(12) 0.0604(8) 0.078(4) Uani 0.178(4) 1 d PDU A 2
H20' H 0.3825 0.4423 0.0737 0.093 Uiso 0.178(4) 1 calc PR A 2
C21' C 0.4800(12) 0.3451(11) 0.1000(7) 0.058(3) Uani 0.178(4) 1 d PDU A 2
H21' H 0.5020 0.3567 0.1408 0.069 Uiso 0.178(4) 1 calc PR A 2
C22 C 0.83258(17) 0.11503(15) 0.14158(11) 0.0264(6) Uani 1 1 d . . .
C23 C 0.84313(18) 0.07637(16) 0.19289(11) 0.0275(6) Uani 1 1 d . . .
C24 C 0.82365(17) -0.01245(16) 0.18088(11) 0.0271(6) Uani 1 1 d . . .
C25 C 0.82100(18) -0.08063(17) 0.21611(12) 0.0323(6) Uani 1 1 d . . .
H25 H 0.8357 -0.0722 0.2565 0.039 Uiso 1 1 calc R . .
C26 C 0.79669(19) -0.16028(17) 0.19114(12) 0.0336(7) Uani 1 1 d . . .
H26 H 0.7945 -0.2070 0.2146 0.040 Uiso 1 1 calc R . .
C27 C 0.77539(19) -0.17276(16) 0.13181(12) 0.0325(6) Uani 1 1 d . . .
H27 H 0.7584 -0.2281 0.1155 0.039 Uiso 1 1 calc R . .
C28 C 0.77832(18) -0.10712(16) 0.09609(12) 0.0294(6) Uani 1 1 d . . .
H28 H 0.7646 -0.1165 0.0559 0.035 Uiso 1 1 calc R . .
C29 C 0.80216(17) -0.02635(15) 0.12115(11) 0.0256(6) Uani 1 1 d . . .
C30 C 0.8731(2) 0.11347(17) 0.25327(11) 0.0370(7) Uani 1 1 d . . .
H30A H 0.9199 0.1588 0.2593 0.055 Uiso 1 1 calc R . .
H30B H 0.9019 0.0690 0.2828 0.055 Uiso 1 1 calc R . .
H30C H 0.8168 0.1368 0.2571 0.055 Uiso 1 1 calc R . .
C31 C 0.84775(19) -0.01850(16) 0.00777(11) 0.0283(6) Uani 1 1 d . . .
C32 C 0.7990(2) -0.05889(17) -0.04603(12) 0.0356(7) Uani 1 1 d . . .
H32 H 0.7352 -0.0426 -0.0708 0.043 Uiso 1 1 calc R . .
C33 C 0.8436(2) -0.12323(18) -0.06372(13) 0.0426(8) Uani 1 1 d . . .
H33 H 0.8100 -0.1510 -0.1003 0.051 Uiso 1 1 calc R . .
C34 C 0.9363(2) -0.14638(17) -0.02807(13) 0.0402(7) Uani 1 1 d . . .
H34 H 0.9670 -0.1893 -0.0407 0.048 Uiso 1 1 calc R . .
C35 C 0.9849(2) -0.10778(17) 0.02581(13) 0.0369(7) Uani 1 1 d . . .
H35 H 1.0483 -0.1251 0.0506 0.044 Uiso 1 1 calc R . .
C36 C 0.94138(19) -0.04403(16) 0.04368(12) 0.0323(6) Uani 1 1 d . . .
H36 H 0.9753 -0.0173 0.0807 0.039 Uiso 1 1 calc R . .
C37 C 0.67670(18) 0.08415(16) -0.01984(11) 0.0274(6) Uani 1 1 d . . .
C38 C 0.6479(2) 0.15780(18) -0.05273(13) 0.0419(7) Uani 1 1 d . . .
H38 H 0.6936 0.2005 -0.0493 0.050 Uiso 1 1 calc R . .
C39 C 0.5528(2) 0.1693(2) -0.09051(15) 0.0550(9) Uani 1 1 d . . .
H39 H 0.5335 0.2200 -0.1131 0.066 Uiso 1 1 calc R . .
C40 C 0.4854(2) 0.1077(2) -0.09585(13) 0.0457(8) Uani 1 1 d . . .
H40 H 0.4201 0.1162 -0.1219 0.055 Uiso 1 1 calc R . .
C41 C 0.5130(2) 0.0349(2) -0.06354(13) 0.0429(7) Uani 1 1 d . . .
H41 H 0.4669 -0.0076 -0.0673 0.052 Uiso 1 1 calc R . .
C42 C 0.6083(2) 0.02287(18) -0.02527(12) 0.0398(7) Uani 1 1 d . . .
H42 H 0.6270 -0.0277 -0.0026 0.048 Uiso 1 1 calc R . .
C43 C 0.92992(19) 0.26900(16) 0.13147(11) 0.0284(6) Uani 1 1 d . . .
C44 C 1.01952(18) 0.23469(16) 0.15490(11) 0.0287(6) Uani 1 1 d . . .
C45 C 1.08359(18) 0.29563(16) 0.14819(11) 0.0290(6) Uani 1 1 d . . .
C46 C 1.18282(19) 0.29391(17) 0.16546(11) 0.0325(6) Uani 1 1 d . . .
H46 H 1.2192 0.2452 0.1844 0.039 Uiso 1 1 calc R . .
C47 C 1.2269(2) 0.36396(18) 0.15458(12) 0.0373(7) Uani 1 1 d . . .
H47 H 1.2940 0.3633 0.1656 0.045 Uiso 1 1 calc R . .
C48 C 1.1734(2) 0.43593(19) 0.12740(12) 0.0390(7) Uani 1 1 d . . .
H48 H 1.2052 0.4838 0.1208 0.047 Uiso 1 1 calc R . .
C49 C 1.0751(2) 0.43928(18) 0.10983(12) 0.0376(7) Uani 1 1 d . . .
H49 H 1.0393 0.4884 0.0913 0.045 Uiso 1 1 calc R . .
C50 C 1.03051(18) 0.36771(17) 0.12029(11) 0.0302(6) Uani 1 1 d . . .
C51 C 1.0524(2) 0.15016(17) 0.18359(13) 0.0398(7) Uani 1 1 d . . .
H51A H 1.1216 0.1446 0.1958 0.060 Uiso 0.50 1 calc PR . .
H51B H 1.0190 0.1049 0.1557 0.060 Uiso 0.50 1 calc PR . .
H51C H 1.0381 0.1456 0.2181 0.060 Uiso 0.50 1 calc PR . .
H51D H 0.9975 0.1188 0.1839 0.060 Uiso 0.50 1 calc PR . .
H51E H 1.1001 0.1585 0.2241 0.060 Uiso 0.50 1 calc PR . .
H51F H 1.0811 0.1178 0.1616 0.060 Uiso 0.50 1 calc PR . .
C52 C 0.86881(19) 0.51678(17) 0.06995(12) 0.0346(7) Uani 1 1 d . . .
C53 C 0.8886(2) 0.56147(18) 0.12170(13) 0.0398(7) Uani 1 1 d . . .
H53 H 0.8893 0.5327 0.1552 0.048 Uiso 1 1 calc R . .
C54 C 0.9072(2) 0.64819(19) 0.12435(14) 0.0445(8) Uani 1 1 d . . .
H54 H 0.9208 0.6784 0.1598 0.053 Uiso 1 1 calc R . .
C55 C 0.9062(2) 0.69052(19) 0.07610(15) 0.0481(8) Uani 1 1 d . . .
H55 H 0.9194 0.7497 0.0783 0.058 Uiso 1 1 calc R . .
C56 C 0.8862(2) 0.64717(18) 0.02476(15) 0.0476(8) Uani 1 1 d . . .
H56 H 0.8849 0.6765 -0.0087 0.057 Uiso 1 1 calc R . .
C57 C 0.8680(2) 0.56086(17) 0.02168(13) 0.0423(7) Uani 1 1 d . . .
H57 H 0.8547 0.5313 -0.0139 0.051 Uiso 1 1 calc R . .
C58 C 0.80286(19) 0.37444(15) -0.00846(12) 0.0309(6) Uani 1 1 d . . .
C59 C 0.8686(2) 0.34086(17) -0.02691(12) 0.0390(7) Uani 1 1 d . . .
H59 H 0.9329 0.3322 0.0008 0.047 Uiso 1 1 calc R . .
C60 C 0.8424(2) 0.31966(18) -0.08514(13) 0.0429(8) Uani 1 1 d . . .
H60 H 0.8886 0.2966 -0.0970 0.051 Uiso 1 1 calc R . .
C61 C 0.7498(2) 0.33170(18) -0.12604(13) 0.0415(7) Uani 1 1 d . . .
H61 H 0.7321 0.3175 -0.1661 0.050 Uiso 1 1 calc R . .
C62 C 0.6830(2) 0.36449(19) -0.10846(13) 0.0435(8) Uani 1 1 d . . .
H62 H 0.6189 0.3731 -0.1365 0.052 Uiso 1 1 calc R . .
C63 C 0.7088(2) 0.38516(18) -0.04985(13) 0.0399(7) Uani 1 1 d . . .
H63 H 0.6620 0.4067 -0.0379 0.048 Uiso 1 1 calc R . .
N2 N 0.80966(14) 0.05206(12) 0.09657(9) 0.0250(5) Uani 1 1 d . . .
N3 N 0.93399(15) 0.35235(13) 0.10918(9) 0.0300(5) Uani 1 1 d . . .
O1 O 0.6309(4) 0.1454(4) 0.0894(3) 0.032(2) Uani 0.294(6) 1 d PD A .
O2 O 0.85732(15) 0.15005(12) 0.02914(9) 0.0314(9) Uani 0.841(6) 1 d P . .
O3 O 0.75549(19) 0.40243(16) 0.08505(12) 0.0423(12) Uani 0.718(7) 1 d P . .
C1S C 0.2878(5) 0.0572(5) 0.2928(3) 0.0557(19) Uani 0.650(8) 1 d PDU B 1
H1S1 H 0.3257 0.0098 0.2875 0.067 Uiso 0.650(8) 1 calc PR B 1
H1S2 H 0.2193 0.0408 0.2757 0.067 Uiso 0.650(8) 1 calc PR B 1
C2S C 0.3224(4) 0.0799(5) 0.3572(2) 0.0631(16) Uani 0.650(8) 1 d PDU B 1
H2S1 H 0.2734 0.1124 0.3646 0.076 Uiso 0.650(8) 1 calc PR B 1
H2S2 H 0.3400 0.0285 0.3823 0.076 Uiso 0.650(8) 1 calc PR B 1
C3S C 0.4089(5) 0.1336(5) 0.3673(3) 0.0662(18) Uani 0.650(8) 1 d PDU B 1
H3S1 H 0.4665 0.0978 0.3769 0.079 Uiso 0.650(8) 1 calc PR B 1
H3S2 H 0.4213 0.1746 0.3996 0.079 Uiso 0.650(8) 1 calc PR B 1
C4S C 0.3820(9) 0.1792(7) 0.3091(4) 0.0516(17) Uani 0.650(8) 1 d PDU B 1
H4S1 H 0.3642 0.2389 0.3121 0.062 Uiso 0.650(8) 1 calc PR B 1
H4S2 H 0.4367 0.1790 0.2979 0.062 Uiso 0.650(8) 1 calc PR B 1
O1S O 0.3019(11) 0.1339(9) 0.2661(5) 0.057(2) Uani 0.650(8) 1 d PDU B 1
C1A C 0.2623(10) 0.0722(11) 0.2935(7) 0.060(3) Uani 0.350(8) 1 d PDU B 2
H1A1 H 0.2286 0.0309 0.2616 0.072 Uiso 0.350(8) 1 calc PR B 2
H1A2 H 0.2163 0.0936 0.3086 0.072 Uiso 0.350(8) 1 calc PR B 2
C2A C 0.3451(7) 0.0301(8) 0.3419(5) 0.067(3) Uani 0.350(8) 1 d PDU B 2
H2A1 H 0.3298 0.0185 0.3759 0.080 Uiso 0.350(8) 1 calc PR B 2
H2A2 H 0.3609 -0.0243 0.3282 0.080 Uiso 0.350(8) 1 calc PR B 2
C3A C 0.4266(8) 0.0904(9) 0.3586(6) 0.066(3) Uani 0.350(8) 1 d PDU B 2
H3A1 H 0.4801 0.0648 0.3521 0.079 Uiso 0.350(8) 1 calc PR B 2
H3A2 H 0.4500 0.1068 0.4005 0.079 Uiso 0.350(8) 1 calc PR B 2
C4A C 0.3855(18) 0.1674(14) 0.3185(10) 0.061(3) Uani 0.350(8) 1 d PDU B 2
H4A1 H 0.3731 0.2144 0.3407 0.074 Uiso 0.350(8) 1 calc PR B 2
H4A2 H 0.4312 0.1876 0.3029 0.074 Uiso 0.350(8) 1 calc PR B 2
O1A O 0.298(2) 0.1407(17) 0.2715(10) 0.061(3) Uani 0.350(8) 1 d PDU B 2
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'
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'
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
O2 P2 N2 111.29(11) . . ?
O2 P2 C37 114.00(12) . . ?
N2 P2 C37 107.24(10) . . ?
O2 P2 C31 111.79(11) . . ?
N2 P2 C31 103.76(11) . . ?
C37 P2 C31 108.15(12) . . ?
O3 P3 N3 115.24(13) . . ?
O3 P3 C58 116.43(14) . . ?
N3 P3 C58 105.77(11) . . ?
O3 P3 C52 108.18(14) . . ?
N3 P3 C52 105.09(12) . . ?
C58 P3 C52 105.12(12) . . ?
C43 P4 C1 102.31(11) . . ?
C43 P4 C22 105.21(12) . . ?
C1 P4 C22 99.94(11) . . ?
C2 C1 N1 109.7(2) . . ?
C2 C1 P4 134.4(2) . . ?
N1 C1 P4 115.75(18) . . ?
C1 C2 C3 107.0(2) . . ?
C1 C2 C9 130.4(2) . . ?
C3 C2 C9 122.5(2) . . ?
C8 C3 C4 119.8(3) . . ?
C8 C3 C2 108.2(2) . . ?
C4 C3 C2 132.0(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 117.1(3) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C3 C8 C7 121.5(3) . . ?
C3 C8 N1 108.1(2) . . ?
C7 C8 N1 130.3(3) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C9 H9D 109.5 . . ?
H9A C9 H9D 141.1 . . ?
H9B C9 H9D 56.3 . . ?
H9C C9 H9D 56.3 . . ?
C2 C9 H9E 109.5 . . ?
H9A C9 H9E 56.3 . . ?
H9B C9 H9E 141.1 . . ?
H9C C9 H9E 56.3 . . ?
H9D C9 H9E 109.5 . . ?
C2 C9 H9F 109.5 . . ?
H9A C9 H9F 56.3 . . ?
H9B C9 H9F 56.3 . . ?
H9C C9 H9F 141.1 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C8 N1 C1 106.9(2) . . ?
C8 N1 P1 129.68(18) . . ?
C1 N1 P1 123.38(16) . . ?
C11 C10 C15 118.3(3) . . ?
C11 C10 P1 115.7(2) . . ?
C15 C10 P1 125.9(3) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O1 P1 N1 121.4(3) . . ?
O1 P1 C16' 117.1(6) . . ?
N1 P1 C16' 102.5(6) . . ?
O1 P1 C16 114.0(3) . . ?
N1 P1 C16 103.80(18) . . ?
O1 P1 C10 108.3(3) . . ?
N1 P1 C10 102.15(12) . . ?
C16' P1 C10 103.0(7) . . ?
C16 P1 C10 105.63(17) . . ?
C21 C16 C17 118.4(5) . . ?
C21 C16 P1 121.8(4) . . ?
C17 C16 P1 119.7(4) . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.8(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21' C16' C17' 117.8(17) . . ?
C21' C16' P1 134.5(15) . . ?
C17' C16' P1 107.7(13) . . ?
C18' C17' C16' 119.7(16) . . ?
C18' C17' H17' 120.1 . . ?
C16' C17' H17' 120.1 . . ?
C19' C18' C17' 119.9(17) . . ?
C19' C18' H18' 120.1 . . ?
C17' C18' H18' 120.1 . . ?
C20' C19' C18' 121.5(19) . . ?
C20' C19' H19' 119.2 . . ?
C18' C19' H19' 119.2 . . ?
C19' C20' C21' 117.9(17) . . ?
C19' C20' H20' 121.0 . . ?
C21' C20' H20' 121.0 . . ?
C16' C21' C20' 123.1(16) . . ?
C16' C21' H21' 118.4 . . ?
C20' C21' H21' 118.4 . . ?
C23 C22 N2 109.0(2) . . ?
C23 C22 P4 131.60(19) . . ?
N2 C22 P4 117.06(17) . . ?
C22 C23 C24 107.7(2) . . ?
C22 C23 C30 129.7(2) . . ?
C24 C23 C30 122.6(2) . . ?
C25 C24 C29 119.7(2) . . ?
C25 C24 C23 132.3(2) . . ?
C29 C24 C23 108.1(2) . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 117.6(2) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C28 C29 N2 131.0(2) . . ?
C28 C29 C24 121.3(2) . . ?
N2 C29 C24 107.7(2) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.9(2) . . ?
C32 C31 P2 122.2(2) . . ?
C36 C31 P2 118.3(2) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 118.8(3) . . ?
C38 C37 P2 116.8(2) . . ?
C42 C37 P2 124.4(2) . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 N3 109.2(2) . . ?
C44 C43 P4 133.0(2) . . ?
N3 C43 P4 117.55(19) . . ?
C43 C44 C45 107.7(2) . . ?
C43 C44 C51 129.6(2) . . ?
C45 C44 C51 122.7(2) . . ?
C46 C45 C50 120.1(2) . . ?
C46 C45 C44 131.5(3) . . ?
C50 C45 C44 108.4(2) . . ?
C47 C46 C45 119.0(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.4(3) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 121.8(3) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 117.7(3) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
C49 C50 C45 121.1(2) . . ?
C49 C50 N3 131.2(3) . . ?
C45 C50 N3 107.7(2) . . ?
C44 C51 H51A 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C44 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C51 H51D 109.5 . . ?
H51A C51 H51D 141.1 . . ?
H51B C51 H51D 56.3 . . ?
H51C C51 H51D 56.3 . . ?
C44 C51 H51E 109.5 . . ?
H51A C51 H51E 56.3 . . ?
H51B C51 H51E 141.1 . . ?
H51C C51 H51E 56.3 . . ?
H51D C51 H51E 109.5 . . ?
C44 C51 H51F 109.5 . . ?
H51A C51 H51F 56.3 . . ?
H51B C51 H51F 56.3 . . ?
H51C C51 H51F 141.1 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
C57 C52 C53 118.5(3) . . ?
C57 C52 P3 122.9(2) . . ?
C53 C52 P3 118.2(2) . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C52 120.9(3) . . ?
C56 C57 H57 119.5 . . ?
C52 C57 H57 119.5 . . ?
C59 C58 C63 118.3(3) . . ?
C59 C58 P3 123.9(2) . . ?
C63 C58 P3 117.8(2) . . ?
C58 C59 C60 121.0(3) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 119.4(3) . . ?
C60 C61 H61 120.3 . . ?
C62 C61 H61 120.3 . . ?
C61 C62 C63 120.3(3) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C58 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C58 C63 H63 119.8 . . ?
C29 N2 C22 107.56(19) . . ?
C29 N2 P2 130.06(17) . . ?
C22 N2 P2 122.28(16) . . ?
C50 N3 C43 107.0(2) . . ?
C50 N3 P3 130.38(18) . . ?
C43 N3 P3 121.56(17) . . ?
O1S C1S C2S 104.0(7) . . ?
O1S C1S H1S1 111.0 . . ?
C2S C1S H1S1 111.0 . . ?
O1S C1S H1S2 111.0 . . ?
C2S C1S H1S2 111.0 . . ?
H1S1 C1S H1S2 109.0 . . ?
C3S C2S C1S 101.7(5) . . ?
C3S C2S H2S1 111.4 . . ?
C1S C2S H2S1 111.4 . . ?
C3S C2S H2S2 111.4 . . ?
C1S C2S H2S2 111.4 . . ?
H2S1 C2S H2S2 109.3 . . ?
C2S C3S C4S 103.8(5) . . ?
C2S C3S H3S1 111.0 . . ?
C4S C3S H3S1 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
C4S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
O1S C4S C3S 106.7(6) . . ?
O1S C4S H4S1 110.4 . . ?
C3S C4S H4S1 110.4 . . ?
O1S C4S H4S2 110.4 . . ?
C3S C4S H4S2 110.4 . . ?
H4S1 C4S H4S2 108.6 . . ?
C4S O1S C1S 108.4(6) . . ?
O1A C1A C2A 108.3(13) . . ?
O1A C1A H1A1 110.0 . . ?
C2A C1A H1A1 110.0 . . ?
O1A C1A H1A2 110.0 . . ?
C2A C1A H1A2 110.0 . . ?
H1A1 C1A H1A2 108.4 . . ?
C3A C2A C1A 106.0(9) . . ?
C3A C2A H2A1 110.5 . . ?
C1A C2A H2A1 110.5 . . ?
C3A C2A H2A2 110.5 . . ?
C1A C2A H2A2 110.5 . . ?
H2A1 C2A H2A2 108.7 . . ?
C2A C3A C4A 104.7(10) . . ?
C2A C3A H3A1 110.8 . . ?
C4A C3A H3A1 110.8 . . ?
C2A C3A H3A2 110.8 . . ?
C4A C3A H3A2 110.8 . . ?
H3A1 C3A H3A2 108.9 . . ?
O1A C4A C3A 107.1(13) . . ?
O1A C4A H4A1 110.3 . . ?
C3A C4A H4A1 110.3 . . ?
O1A C4A H4A2 110.3 . . ?
C3A C4A H4A2 110.3 . . ?
H4A1 C4A H4A2 108.6 . . ?
C1A O1A C4A 106.7(13) . . ?
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 O2 1.449(2) . ?
P2 N2 1.705(2) . ?
P2 C37 1.794(3) . ?
P2 C31 1.801(3) . ?
P3 O3 1.438(3) . ?
P3 N3 1.717(2) . ?
P3 C58 1.805(3) . ?
P3 C52 1.809(3) . ?
P4 C43 1.831(3) . ?
P4 C1 1.835(3) . ?
P4 C22 1.837(3) . ?
C1 C2 1.362(3) . ?
C1 N1 1.428(3) . ?
C2 C3 1.439(4) . ?
C2 C9 1.495(4) . ?
C3 C8 1.396(4) . ?
C3 C4 1.404(4) . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(4) . ?
C7 H7 0.9500 . ?
C8 N1 1.401(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 H9F 0.9800 . ?
N1 P1 1.724(2) . ?
C10 C11 1.377(4) . ?
C10 C15 1.394(4) . ?
C10 P1 1.823(3) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.356(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
P1 O1 1.323(5) . ?
P1 C16' 1.80(2) . ?
P1 C16 1.813(5) . ?
C16 C21 1.378(6) . ?
C16 C17 1.402(6) . ?
C17 C18 1.392(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C16' C21' 1.355(17) . ?
C16' C17' 1.412(17) . ?
C17' C18' 1.380(16) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.375(18) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.357(17) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.388(16) . ?
C20' H20' 0.9500 . ?
C21' H21' 0.9500 . ?
C22 C23 1.369(3) . ?
C22 N2 1.430(3) . ?
C23 C24 1.435(3) . ?
C23 C30 1.502(3) . ?
C24 C25 1.400(3) . ?
C24 C29 1.407(3) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(3) . ?
C28 H28 0.9500 . ?
C29 N2 1.405(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.391(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 C42 1.390(4) . ?
C38 C39 1.380(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.362(4) . ?
C43 N3 1.437(3) . ?
C44 C45 1.434(3) . ?
C44 C51 1.496(4) . ?
C45 C46 1.400(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(4) . ?
C49 H49 0.9500 . ?
C50 N3 1.411(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51F 0.9800 . ?
C52 C57 1.389(4) . ?
C52 C53 1.392(4) . ?
C53 C54 1.390(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.380(4) . ?
C58 C63 1.392(4) . ?
C59 C60 1.381(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.374(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.376(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C1S O1S 1.440(6) . ?
C1S C2S 1.514(7) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.505(6) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.518(7) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S O1S 1.439(6) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C1A O1A 1.420(13) . ?
C1A C2A 1.496(13) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.485(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.532(15) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A O1A 1.430(13) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
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
C43 P4 C1 C2 -4.1(3) . . . . ?
C22 P4 C1 C2 104.0(3) . . . . ?
C43 P4 C1 N1 171.64(18) . . . . ?
C22 P4 C1 N1 -80.25(19) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
P4 C1 C2 C3 177.1(2) . . . . ?
N1 C1 C2 C9 178.3(3) . . . . ?
P4 C1 C2 C9 -5.9(5) . . . . ?
C1 C2 C3 C8 -1.6(3) . . . . ?
C9 C2 C3 C8 -178.9(2) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C9 C2 C3 C4 0.4(5) . . . . ?
C8 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 C5 180.0(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C4 C3 C8 C7 2.0(4) . . . . ?
C2 C3 C8 C7 -178.6(2) . . . . ?
C4 C3 C8 N1 -178.1(2) . . . . ?
C2 C3 C8 N1 1.3(3) . . . . ?
C6 C7 C8 C3 -1.8(4) . . . . ?
C6 C7 C8 N1 178.4(3) . . . . ?
C3 C8 N1 C1 -0.6(3) . . . . ?
C7 C8 N1 C1 179.3(3) . . . . ?
C3 C8 N1 P1 178.08(18) . . . . ?
C7 C8 N1 P1 -2.0(4) . . . . ?
C2 C1 N1 C8 -0.4(3) . . . . ?
P4 C1 N1 C8 -177.11(17) . . . . ?
C2 C1 N1 P1 -179.18(18) . . . . ?
P4 C1 N1 P1 4.1(3) . . . . ?
C15 C10 C11 C12 -2.7(5) . . . . ?
P1 C10 C11 C12 -179.1(3) . . . . ?
C10 C11 C12 C13 1.2(5) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -2.6(6) . . . . ?
C13 C14 C15 C10 1.0(5) . . . . ?
C11 C10 C15 C14 1.6(5) . . . . ?
P1 C10 C15 C14 177.7(3) . . . . ?
C8 N1 P1 O1 -160.5(4) . . . . ?
C1 N1 P1 O1 18.0(4) . . . . ?
C8 N1 P1 C16' 66.5(7) . . . . ?
C1 N1 P1 C16' -115.0(7) . . . . ?
C8 N1 P1 C16 69.7(3) . . . . ?
C1 N1 P1 C16 -111.8(2) . . . . ?
C8 N1 P1 C10 -40.0(2) . . . . ?
C1 N1 P1 C10 138.5(2) . . . . ?
C11 C10 P1 O1 57.8(4) . . . . ?
C15 C10 P1 O1 -118.3(4) . . . . ?
C11 C10 P1 N1 -71.4(2) . . . . ?
C15 C10 P1 N1 112.5(3) . . . . ?
C11 C10 P1 C16' -177.5(7) . . . . ?
C15 C10 P1 C16' 6.4(7) . . . . ?
C11 C10 P1 C16 -179.7(3) . . . . ?
C15 C10 P1 C16 4.2(3) . . . . ?
O1 P1 C16 C21 -117.9(4) . . . . ?
N1 P1 C16 C21 16.2(3) . . . . ?
C16' P1 C16 C21 84(13) . . . . ?
C10 P1 C16 C21 123.3(3) . . . . ?
O1 P1 C16 C17 59.1(4) . . . . ?
N1 P1 C16 C17 -166.7(2) . . . . ?
C16' P1 C16 C17 -99(13) . . . . ?
C10 P1 C16 C17 -59.7(2) . . . . ?
C21 C16 C17 C18 -0.11(13) . . . . ?
P1 C16 C17 C18 -177.3(3) . . . . ?
C16 C17 C18 C19 -0.06(14) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C17 C16 C21 C20 0.2(3) . . . . ?
P1 C16 C21 C20 177.3(3) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
O1 P1 C16' C21' -178.7(12) . . . . ?
N1 P1 C16' C21' -43.3(15) . . . . ?
C16 P1 C16' C21' -156(14) . . . . ?
C10 P1 C16' C21' 62.6(15) . . . . ?
O1 P1 C16' C17' 2.5(11) . . . . ?
N1 P1 C16' C17' 138.0(8) . . . . ?
C16 P1 C16' C17' 25(13) . . . . ?
C10 P1 C16' C17' -116.2(8) . . . . ?
C21' C16' C17' C18' -0.02(15) . . . . ?
P1 C16' C17' C18' 179.0(15) . . . . ?
C16' C17' C18' C19' -0.03(15) . . . . ?
C17' C18' C19' C20' 0.1(3) . . . . ?
C18' C19' C20' C21' -0.1(4) . . . . ?
C17' C16' C21' C20' 0.0(3) . . . . ?
P1 C16' C21' C20' -178.6(19) . . . . ?
C19' C20' C21' C16' 0.0(4) . . . . ?
C43 P4 C22 C23 97.6(3) . . . . ?
C1 P4 C22 C23 -8.2(3) . . . . ?
C43 P4 C22 N2 -101.98(18) . . . . ?
C1 P4 C22 N2 152.23(18) . . . . ?
N2 C22 C23 C24 -2.0(3) . . . . ?
P4 C22 C23 C24 159.6(2) . . . . ?
N2 C22 C23 C30 175.7(2) . . . . ?
P4 C22 C23 C30 -22.7(4) . . . . ?
C22 C23 C24 C25 -177.8(3) . . . . ?
C30 C23 C24 C25 4.3(4) . . . . ?
C22 C23 C24 C29 0.6(3) . . . . ?
C30 C23 C24 C29 -177.2(2) . . . . ?
C29 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C26 178.0(3) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 N2 -179.0(2) . . . . ?
C27 C28 C29 C24 0.8(4) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C23 C24 C29 C28 -178.8(2) . . . . ?
C25 C24 C29 N2 179.7(2) . . . . ?
C23 C24 C29 N2 1.0(3) . . . . ?
O2 P2 C31 C32 -109.6(2) . . . . ?
N2 P2 C31 C32 130.3(2) . . . . ?
C37 P2 C31 C32 16.7(2) . . . . ?
O2 P2 C31 C36 61.2(2) . . . . ?
N2 P2 C31 C36 -58.9(2) . . . . ?
C37 P2 C31 C36 -172.54(19) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
P2 C31 C32 C33 170.3(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 1.5(4) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C32 C31 C36 C35 0.5(4) . . . . ?
P2 C31 C36 C35 -170.65(19) . . . . ?
O2 P2 C37 C38 3.5(2) . . . . ?
N2 P2 C37 C38 127.1(2) . . . . ?
C31 P2 C37 C38 -121.5(2) . . . . ?
O2 P2 C37 C42 -175.8(2) . . . . ?
N2 P2 C37 C42 -52.1(2) . . . . ?
C31 P2 C37 C42 59.2(2) . . . . ?
C42 C37 C38 C39 -0.5(4) . . . . ?
P2 C37 C38 C39 -179.8(2) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C38 C39 C40 C41 -0.1(5) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C40 C41 C42 C37 -0.7(4) . . . . ?
C38 C37 C42 C41 0.8(4) . . . . ?
P2 C37 C42 C41 -180.0(2) . . . . ?
C1 P4 C43 C44 102.4(3) . . . . ?
C22 P4 C43 C44 -1.7(3) . . . . ?
C1 P4 C43 N3 -84.70(19) . . . . ?
C22 P4 C43 N3 171.27(17) . . . . ?
N3 C43 C44 C45 0.0(3) . . . . ?
P4 C43 C44 C45 173.4(2) . . . . ?
N3 C43 C44 C51 179.7(2) . . . . ?
P4 C43 C44 C51 -7.0(4) . . . . ?
C43 C44 C45 C46 178.4(3) . . . . ?
C51 C44 C45 C46 -1.2(4) . . . . ?
C43 C44 C45 C50 0.2(3) . . . . ?
C51 C44 C45 C50 -179.5(2) . . . . ?
C50 C45 C46 C47 0.0(4) . . . . ?
C44 C45 C46 C47 -178.0(3) . . . . ?
C45 C46 C47 C48 0.8(4) . . . . ?
C46 C47 C48 C49 -0.9(4) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C48 C49 C50 C45 0.7(4) . . . . ?
C48 C49 C50 N3 178.2(3) . . . . ?
C46 C45 C50 C49 -0.8(4) . . . . ?
C44 C45 C50 C49 177.6(2) . . . . ?
C46 C45 C50 N3 -178.8(2) . . . . ?
C44 C45 C50 N3 -0.3(3) . . . . ?
O3 P3 C52 C57 -122.6(3) . . . . ?
N3 P3 C52 C57 113.8(2) . . . . ?
C58 P3 C52 C57 2.4(3) . . . . ?
O3 P3 C52 C53 50.0(3) . . . . ?
N3 P3 C52 C53 -73.6(2) . . . . ?
C58 P3 C52 C53 175.0(2) . . . . ?
C57 C52 C53 C54 -0.2(4) . . . . ?
P3 C52 C53 C54 -173.1(2) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C56 0.3(4) . . . . ?
C54 C55 C56 C57 -0.6(5) . . . . ?
C55 C56 C57 C52 0.5(5) . . . . ?
C53 C52 C57 C56 -0.1(4) . . . . ?
P3 C52 C57 C56 172.5(2) . . . . ?
O3 P3 C58 C59 -151.8(2) . . . . ?
N3 P3 C58 C59 -22.3(3) . . . . ?
C52 P3 C58 C59 88.5(2) . . . . ?
O3 P3 C58 C63 29.2(3) . . . . ?
N3 P3 C58 C63 158.6(2) . . . . ?
C52 P3 C58 C63 -90.5(2) . . . . ?
C63 C58 C59 C60 1.1(4) . . . . ?
P3 C58 C59 C60 -178.0(2) . . . . ?
C58 C59 C60 C61 0.0(4) . . . . ?
C59 C60 C61 C62 -0.5(4) . . . . ?
C60 C61 C62 C63 -0.1(4) . . . . ?
C61 C62 C63 C58 1.2(4) . . . . ?
C59 C58 C63 C62 -1.7(4) . . . . ?
P3 C58 C63 C62 177.4(2) . . . . ?
C28 C29 N2 C22 177.6(3) . . . . ?
C24 C29 N2 C22 -2.1(3) . . . . ?
C28 C29 N2 P2 -6.0(4) . . . . ?
C24 C29 N2 P2 174.18(17) . . . . ?
C23 C22 N2 C29 2.6(3) . . . . ?
P4 C22 N2 C29 -162.05(16) . . . . ?
C23 C22 N2 P2 -174.07(17) . . . . ?
P4 C22 N2 P2 21.3(3) . . . . ?
O2 P2 N2 C29 -151.8(2) . . . . ?
C37 P2 N2 C29 82.9(2) . . . . ?
C31 P2 N2 C29 -31.4(2) . . . . ?
O2 P2 N2 C22 24.1(2) . . . . ?
C37 P2 N2 C22 -101.23(19) . . . . ?
C31 P2 N2 C22 144.46(19) . . . . ?
C49 C50 N3 C43 -177.3(3) . . . . ?
C45 C50 N3 C43 0.4(3) . . . . ?
C49 C50 N3 P3 14.4(4) . . . . ?
C45 C50 N3 P3 -167.92(18) . . . . ?
C44 C43 N3 C50 -0.3(3) . . . . ?
P4 C43 N3 C50 -174.79(16) . . . . ?
C44 C43 N3 P3 169.28(17) . . . . ?
P4 C43 N3 P3 -5.2(3) . . . . ?
O3 P3 N3 C50 -150.9(2) . . . . ?
C58 P3 N3 C50 79.0(2) . . . . ?
C52 P3 N3 C50 -31.9(2) . . . . ?
O3 P3 N3 C43 42.3(2) . . . . ?
C58 P3 N3 C43 -87.9(2) . . . . ?
C52 P3 N3 C43 161.23(19) . . . . ?
O1S C1S C2S C3S -39.1(9) . . . . ?
C1S C2S C3S C4S 33.6(9) . . . . ?
C2S C3S C4S O1S -16.7(14) . . . . ?
C3S C4S O1S C1S -8.2(18) . . . . ?
C2S C1S O1S C4S 29.8(15) . . . . ?
O1A C1A C2A C3A 15(2) . . . . ?
C1A C2A C3A C4A 0.8(19) . . . . ?
C2A C3A C4A O1A -17(3) . . . . ?
C2A C1A O1A C4A -26(3) . . . . ?
C3A C4A O1A C1A 27(4) . . . . ?
