#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:16:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179888 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/84/7018407.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_7018407
loop_
_publ_author_name
'Sun, Hongsui'
'Ritch, Jamie S.'
'Hayes, Paul G.'
_publ_section_title
;
 Ring-opening polymerisation of rac-lactide mediated by cationic zinc
 complexes featuring P-stereogenic bisphosphinimine ligands.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3701
_journal_page_last               3713
_journal_paper_doi               10.1039/c2dt11954d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C53 H59 N2 O P2'
_chemical_formula_weight         801.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.736(4)
_cell_angle_beta                 93.563(4)
_cell_angle_gamma                103.759(4)
_cell_formula_units_Z            2
_cell_length_a                   10.682(3)
_cell_length_b                   12.265(4)
_cell_length_c                   18.315(6)
_cell_measurement_reflns_used    7382
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.28
_cell_volume                     2256.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32493
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0401
_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)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                6755
_reflns_number_total             10280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11954d.txt
_cod_data_source_block           ph10039_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2256.7(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018407
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 P 0.28789(4) 0.62106(3) 0.39792(2) 0.02381(10) Uani 1 1 d .
P2 P 0.16498(4) 0.16560(3) 0.18480(2) 0.02415(10) Uani 1 1 d .
O1 O 0.33446(9) 0.42356(8) 0.26093(6) 0.0241(2) Uani 1 1 d .
N1 N 0.33606(12) 0.73219(10) 0.46261(7) 0.0270(3) Uani 1 1 d .
N2 N 0.13763(12) 0.03824(11) 0.13957(7) 0.0280(3) Uani 1 1 d .
C1 C 0.42049(15) 0.61967(13) 0.34201(9) 0.0247(4) Uani 1 1 d .
C2 C 0.52619(16) 0.71722(14) 0.35587(9) 0.0308(4) Uani 1 1 d .
H2 H 0.5254 0.7832 0.3943 0.037 Uiso 1 1 calc R
C3 C 0.63234(16) 0.72078(14) 0.31526(10) 0.0347(4) Uani 1 1 d .
H3 H 0.7018 0.7889 0.3261 0.042 Uiso 1 1 calc R
C4 C 0.63795(16) 0.62663(14) 0.25954(10) 0.0326(4) Uani 1 1 d .
H4 H 0.7115 0.6288 0.2328 0.039 Uiso 1 1 calc R
C5 C 0.53405(15) 0.52835(13) 0.24314(9) 0.0265(4) Uani 1 1 d .
C6 C 0.42836(15) 0.52829(13) 0.28405(9) 0.0243(4) Uani 1 1 d .
C7 C 0.50583(15) 0.41533(13) 0.19194(9) 0.0252(4) Uani 1 1 d .
C8 C 0.57164(16) 0.35885(15) 0.13878(9) 0.0321(4) Uani 1 1 d .
H8 H 0.6536 0.3980 0.1278 0.038 Uiso 1 1 calc R
C9 C 0.51489(16) 0.24470(15) 0.10254(10) 0.0344(4) Uani 1 1 d .
H9 H 0.5588 0.2049 0.0664 0.041 Uiso 1 1 calc R
C10 C 0.39444(16) 0.18684(14) 0.11803(9) 0.0305(4) Uani 1 1 d .
H10 H 0.3587 0.1080 0.0924 0.037 Uiso 1 1 calc R
C11 C 0.32463(14) 0.24084(13) 0.16991(9) 0.0240(3) Uani 1 1 d .
C12 C 0.38497(14) 0.35561(13) 0.20545(8) 0.0234(3) Uani 1 1 d .
C13 C 0.14710(16) 0.60750(14) 0.33350(10) 0.0348(4) Uani 1 1 d .
H13A H 0.0725 0.6113 0.3616 0.052 Uiso 1 1 calc R
H13B H 0.1281 0.5332 0.2961 0.052 Uiso 1 1 calc R
H13C H 0.1643 0.6707 0.3078 0.052 Uiso 1 1 calc R
C14 C 0.16109(16) 0.18835(14) 0.28452(9) 0.0293(4) Uani 1 1 d .
H14A H 0.0730 0.1550 0.2947 0.044 Uiso 1 1 calc R
H14B H 0.1866 0.2715 0.3080 0.044 Uiso 1 1 calc R
H14C H 0.2215 0.1510 0.3054 0.044 Uiso 1 1 calc R
C15 C 0.25120(15) 0.48599(12) 0.42721(8) 0.0235(3) Uani 1 1 d .
C16 C 0.12644(16) 0.43698(14) 0.44126(9) 0.0316(4) Uani 1 1 d .
H16 H 0.0573 0.4689 0.4292 0.038 Uiso 1 1 calc R
C17 C 0.10182(18) 0.34205(14) 0.47263(10) 0.0381(4) Uani 1 1 d .
H17 H 0.0160 0.3088 0.4815 0.046 Uiso 1 1 calc R
C18 C 0.20115(18) 0.29625(14) 0.49086(10) 0.0385(4) Uani 1 1 d .
H18 H 0.1843 0.2320 0.5131 0.046 Uiso 1 1 calc R
C19 C 0.32556(18) 0.34312(14) 0.47711(9) 0.0350(4) Uani 1 1 d .
H19 H 0.3942 0.3108 0.4895 0.042 Uiso 1 1 calc R
C20 C 0.35028(16) 0.43726(13) 0.44522(9) 0.0289(4) Uani 1 1 d .
H20 H 0.4360 0.4690 0.4355 0.035 Uiso 1 1 calc R
C21 C 0.06842(15) 0.25221(13) 0.15140(9) 0.0259(4) Uani 1 1 d .
C22 C -0.00352(16) 0.31417(15) 0.19610(10) 0.0346(4) Uani 1 1 d .
H22 H -0.0050 0.3119 0.2476 0.041 Uiso 1 1 calc R
C23 C -0.07338(18) 0.37950(16) 0.16622(11) 0.0443(5) Uani 1 1 d .
H23 H -0.1218 0.4222 0.1974 0.053 Uiso 1 1 calc R
C24 C -0.07285(18) 0.38268(16) 0.09167(11) 0.0448(5) Uani 1 1 d .
H24 H -0.1212 0.4272 0.0714 0.054 Uiso 1 1 calc R
C25 C -0.00211(19) 0.32132(16) 0.04632(10) 0.0442(5) Uani 1 1 d .
H25 H -0.0018 0.3230 -0.0053 0.053 Uiso 1 1 calc R
C26 C 0.06818(17) 0.25740(15) 0.07644(10) 0.0374(4) Uani 1 1 d .
H26 H 0.1176 0.2159 0.0451 0.045 Uiso 1 1 calc R
C27 C 0.26962(15) 0.79291(13) 0.51370(9) 0.0247(4) Uani 1 1 d .
C28 C 0.26478(16) 0.77623(14) 0.58729(9) 0.0285(4) Uani 1 1 d .
C29 C 0.20604(17) 0.84403(15) 0.63826(10) 0.0352(4) Uani 1 1 d .
H29 H 0.2023 0.8326 0.6878 0.042 Uiso 1 1 calc R
C30 C 0.15336(17) 0.92713(15) 0.61888(10) 0.0365(4) Uani 1 1 d .
H30 H 0.1130 0.9720 0.6544 0.044 Uiso 1 1 calc R
C31 C 0.15986(17) 0.94461(14) 0.54716(10) 0.0340(4) Uani 1 1 d .
H31 H 0.1240 1.0024 0.5339 0.041 Uiso 1 1 calc R
C32 C 0.21748(16) 0.87980(13) 0.49397(9) 0.0282(4) Uani 1 1 d .
C33 C 0.23163(18) 0.90776(14) 0.41788(10) 0.0353(4) Uani 1 1 d .
H33 H 0.2568 0.8421 0.3846 0.042 Uiso 1 1 calc R
C34 C 0.1061(2) 0.9184(2) 0.37957(11) 0.0595(6) Uani 1 1 d .
H34A H 0.0360 0.8499 0.3788 0.089 Uiso 1 1 calc R
H34B H 0.1174 0.9242 0.3278 0.089 Uiso 1 1 calc R
H34C H 0.0840 0.9878 0.4075 0.089 Uiso 1 1 calc R
C35 C 0.3408(2) 1.01598(17) 0.42461(13) 0.0663(7) Uani 1 1 d .
H35A H 0.3495 1.0317 0.3747 0.099 Uiso 1 1 calc R
H35B H 0.4223 1.0042 0.4449 0.099 Uiso 1 1 calc R
H35C H 0.3210 1.0818 0.4586 0.099 Uiso 1 1 calc R
C36 C 0.32931(17) 0.69082(15) 0.61238(10) 0.0354(4) Uani 1 1 d .
H36 H 0.3552 0.6448 0.5663 0.042 Uiso 1 1 calc R
C37 C 0.2421(2) 0.60619(18) 0.64740(14) 0.0652(7) Uani 1 1 d .
H37A H 0.2165 0.6481 0.6936 0.098 Uiso 1 1 calc R
H37B H 0.2886 0.5514 0.6596 0.098 Uiso 1 1 calc R
H37C H 0.1645 0.5640 0.6118 0.098 Uiso 1 1 calc R
C38 C 0.45199(18) 0.75317(19) 0.66520(14) 0.0640(7) Uani 1 1 d .
H38A H 0.5094 0.8058 0.6410 0.096 Uiso 1 1 calc R
H38B H 0.4961 0.6966 0.6770 0.096 Uiso 1 1 calc R
H38C H 0.4301 0.7976 0.7118 0.096 Uiso 1 1 calc R
C39 C 0.07337(15) -0.06742(13) 0.15307(8) 0.0248(4) Uani 1 1 d .
C40 C -0.06281(15) -0.09964(13) 0.15494(9) 0.0266(4) Uani 1 1 d .
C41 C -0.12015(17) -0.20984(14) 0.16280(10) 0.0344(4) Uani 1 1 d .
H41 H -0.2112 -0.2318 0.1644 0.041 Uiso 1 1 calc R
C42 C -0.04860(18) -0.28846(15) 0.16833(10) 0.0394(4) Uani 1 1 d .
H42 H -0.0903 -0.3640 0.1725 0.047 Uiso 1 1 calc R
C43 C 0.08357(17) -0.25622(14) 0.16776(9) 0.0342(4) Uani 1 1 d .
H43 H 0.1326 -0.3103 0.1718 0.041 Uiso 1 1 calc R
C44 C 0.14725(16) -0.14668(14) 0.16138(9) 0.0267(4) Uani 1 1 d .
C45 C 0.29304(16) -0.11313(15) 0.16132(9) 0.0324(4) Uani 1 1 d .
H45 H 0.3232 -0.0272 0.1806 0.039 Uiso 1 1 calc R
C46 C 0.36666(18) -0.16604(19) 0.21253(11) 0.0499(5) Uani 1 1 d .
H46A H 0.3397 -0.1502 0.2631 0.075 Uiso 1 1 calc R
H46B H 0.4602 -0.1320 0.2154 0.075 Uiso 1 1 calc R
H46C H 0.3473 -0.2499 0.1919 0.075 Uiso 1 1 calc R
C47 C 0.32848(18) -0.14224(17) 0.08109(10) 0.0438(5) Uani 1 1 d .
H47A H 0.3055 -0.2264 0.0615 0.066 Uiso 1 1 calc R
H47B H 0.4220 -0.1111 0.0814 0.066 Uiso 1 1 calc R
H47C H 0.2807 -0.1079 0.0489 0.066 Uiso 1 1 calc R
C48 C -0.14415(15) -0.01630(14) 0.14668(9) 0.0291(4) Uani 1 1 d .
H48 H -0.0955 0.0617 0.1780 0.035 Uiso 1 1 calc R
C49 C -0.27777(16) -0.04533(15) 0.17376(11) 0.0404(5) Uani 1 1 d .
H49A H -0.3318 -0.1173 0.1405 0.061 Uiso 1 1 calc R
H49B H -0.3192 0.0176 0.1728 0.061 Uiso 1 1 calc R
H49C H -0.2681 -0.0549 0.2254 0.061 Uiso 1 1 calc R
C50 C -0.16104(18) -0.00628(16) 0.06528(10) 0.0432(5) Uani 1 1 d .
H50A H -0.0762 0.0080 0.0465 0.065 Uiso 1 1 calc R
H50B H -0.1997 0.0580 0.0631 0.065 Uiso 1 1 calc R
H50C H -0.2181 -0.0785 0.0339 0.065 Uiso 1 1 calc R
C51 C 0.5163(3) 0.59988(19) 0.05478(13) 0.0651(7) Uani 1 1 d .
H51 H 0.5278 0.6694 0.0927 0.078 Uiso 1 1 calc R
C52 C 0.3987(3) 0.5191(2) 0.03952(13) 0.0645(6) Uani 1 1 d .
H52 H 0.3289 0.5323 0.0669 0.077 Uiso 1 1 calc R
C53 C 0.3824(3) 0.4193(2) -0.01543(14) 0.0648(7) Uani 1 1 d .
H53 H 0.3010 0.3632 -0.0263 0.078 Uiso 1 1 calc R
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
N1 P1 C1 105.03(7) . .
N1 P1 C13 118.71(8) . .
C1 P1 C13 106.15(8) . .
N1 P1 C15 115.48(7) . .
C1 P1 C15 107.16(7) . .
C13 P1 C15 103.52(8) . .
N2 P2 C14 116.17(7) . .
N2 P2 C11 107.92(7) . .
C14 P2 C11 107.37(7) . .
N2 P2 C21 116.23(7) . .
C14 P2 C21 107.43(8) . .
C11 P2 C21 100.22(7) . .
C12 O1 C6 105.36(11) . .
C27 N1 P1 131.69(11) . .
C39 N2 P2 133.69(11) . .
C6 C1 C2 115.08(15) . .
C6 C1 P1 125.39(12) . .
C2 C1 P1 119.52(12) . .
C3 C2 C1 122.19(16) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C4 C3 C2 120.81(15) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 118.91(16) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C6 118.81(15) . .
C4 C5 C7 135.09(16) . .
C6 C5 C7 106.06(13) . .
C1 C6 O1 124.61(14) . .
C1 C6 C5 124.14(14) . .
O1 C6 C5 111.21(14) . .
C12 C7 C8 119.01(15) . .
C12 C7 C5 105.83(14) . .
C8 C7 C5 135.12(15) . .
C9 C8 C7 118.40(15) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 121.21(15) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C11 122.12(15) . .
C9 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C12 C11 C10 115.05(14) . .
C12 C11 P2 124.00(12) . .
C10 C11 P2 120.90(12) . .
O1 C12 C11 124.24(13) . .
O1 C12 C7 111.52(13) . .
C11 C12 C7 124.20(14) . .
P1 C13 H13A 109.5 . .
P1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
P1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
P2 C14 H14A 109.5 . .
P2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
P2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 118.32(15) . .
C20 C15 P1 120.43(12) . .
C16 C15 P1 120.76(12) . .
C17 C16 C15 120.74(16) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 120.02(17) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.24(16) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C20 119.89(16) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C15 120.79(16) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
C22 C21 C26 118.18(15) . .
C22 C21 P2 124.19(13) . .
C26 C21 P2 117.62(13) . .
C21 C22 C23 120.46(16) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 120.31(17) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 120.02(17) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 119.47(17) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C21 121.56(17) . .
C25 C26 H26 119.2 . .
C21 C26 H26 119.2 . .
N1 C27 C28 120.57(14) . .
N1 C27 C32 119.81(14) . .
C28 C27 C32 119.35(14) . .
C29 C28 C27 119.01(15) . .
C29 C28 C36 120.10(15) . .
C27 C28 C36 120.80(14) . .
C30 C29 C28 121.77(16) . .
C30 C29 H29 119.1 . .
C28 C29 H29 119.1 . .
C29 C30 C31 119.19(16) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C30 C31 C32 121.61(15) . .
C30 C31 H31 119.2 . .
C32 C31 H31 119.2 . .
C31 C32 C27 119.05(15) . .
C31 C32 C33 119.91(14) . .
C27 C32 C33 120.92(14) . .
C32 C33 C35 110.73(15) . .
C32 C33 C34 113.20(15) . .
C35 C33 C34 110.97(16) . .
C32 C33 H33 107.2 . .
C35 C33 H33 107.2 . .
C34 C33 H33 107.2 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 C38 110.19(16) . .
C37 C36 C28 114.07(15) . .
C38 C36 C28 110.87(15) . .
C37 C36 H36 107.1 . .
C38 C36 H36 107.1 . .
C28 C36 H36 107.1 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N2 C39 C44 118.07(14) . .
N2 C39 C40 122.39(14) . .
C44 C39 C40 119.46(14) . .
C41 C40 C39 118.58(15) . .
C41 C40 C48 120.81(15) . .
C39 C40 C48 120.60(14) . .
C42 C41 C40 121.90(16) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C43 C42 C41 119.31(16) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C42 C43 C44 121.70(16) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C43 C44 C39 118.99(15) . .
C43 C44 C45 120.65(15) . .
C39 C44 C45 120.35(14) . .
C44 C45 C47 110.65(14) . .
C44 C45 C46 114.07(14) . .
C47 C45 C46 110.30(14) . .
C44 C45 H45 107.2 . .
C47 C45 H45 107.2 . .
C46 C45 H45 107.2 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C48 C50 111.17(14) . .
C40 C48 C49 114.61(14) . .
C50 C48 C49 108.93(14) . .
C40 C48 H48 107.3 . .
C50 C48 H48 107.3 . .
C49 C48 H48 107.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C53 120.3(2) . 2_665
C52 C51 H51 119.9 . .
C53 C51 H51 119.9 2_665 .
C53 C52 C51 119.7(2) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
C52 C53 C51 120.1(2) . 2_665
C52 C53 H53 120.0 . .
C51 C53 H53 120.0 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.5508(13) .
P1 C1 1.7997(17) .
P1 C13 1.8043(17) .
P1 C15 1.8152(16) .
P2 N2 1.5472(14) .
P2 C14 1.7904(17) .
P2 C11 1.8041(16) .
P2 C21 1.8155(16) .
O1 C12 1.3881(17) .
O1 C6 1.3893(17) .
N1 C27 1.4002(19) .
N2 C39 1.3969(19) .
C1 C6 1.386(2) .
C1 C2 1.400(2) .
C2 C3 1.392(2) .
C2 H2 0.9500 .
C3 C4 1.378(2) .
C3 H3 0.9500 .
C4 C5 1.392(2) .
C4 H4 0.9500 .
C5 C6 1.393(2) .
C5 C7 1.444(2) .
C7 C12 1.391(2) .
C7 C8 1.393(2) .
C8 C9 1.380(2) .
C8 H8 0.9500 .
C9 C10 1.393(2) .
C9 H9 0.9500 .
C10 C11 1.394(2) .
C10 H10 0.9500 .
C11 C12 1.390(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.390(2) .
C15 C16 1.391(2) .
C16 C17 1.387(2) .
C16 H16 0.9500 .
C17 C18 1.369(2) .
C17 H17 0.9500 .
C18 C19 1.379(2) .
C18 H18 0.9500 .
C19 C20 1.384(2) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.386(2) .
C21 C26 1.388(2) .
C22 C23 1.388(2) .
C22 H22 0.9500 .
C23 C24 1.375(3) .
C23 H23 0.9500 .
C24 C25 1.379(2) .
C24 H24 0.9500 .
C25 C26 1.379(2) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.409(2) .
C27 C32 1.416(2) .
C28 C29 1.391(2) .
C28 C36 1.517(2) .
C29 C30 1.374(2) .
C29 H29 0.9500 .
C30 C31 1.380(2) .
C30 H30 0.9500 .
C31 C32 1.388(2) .
C31 H31 0.9500 .
C32 C33 1.515(2) .
C33 C35 1.520(3) .
C33 C34 1.521(2) .
C33 H33 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.505(3) .
C36 C38 1.509(3) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C44 1.416(2) .
C39 C40 1.419(2) .
C40 C41 1.388(2) .
C40 C48 1.516(2) .
C41 C42 1.381(2) .
C41 H41 0.9500 .
C42 C43 1.374(2) .
C42 H42 0.9500 .
C43 C44 1.388(2) .
C43 H43 0.9500 .
C44 C45 1.513(2) .
C45 C47 1.527(2) .
C45 C46 1.529(2) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C50 1.526(2) .
C48 C49 1.528(2) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.371(3) .
C51 C53 1.374(3) 2_665
C51 H51 0.9500 .
C52 C53 1.370(3) .
C52 H52 0.9500 .
C53 C51 1.374(3) 2_665
C53 H53 0.9500 .
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_4
C1 P1 N1 C27 164.45(14) . .
C13 P1 N1 C27 46.05(17) . .
C15 P1 N1 C27 -77.75(15) . .
C14 P2 N2 C39 22.63(18) . .
C11 P2 N2 C39 143.20(15) . .
C21 P2 N2 C39 -105.26(16) . .
N1 P1 C1 C6 170.61(13) . .
C13 P1 C1 C6 -62.83(15) . .
C15 P1 C1 C6 47.30(15) . .
N1 P1 C1 C2 -9.78(14) . .
C13 P1 C1 C2 116.78(13) . .
C15 P1 C1 C2 -133.09(13) . .
C6 C1 C2 C3 -1.3(2) . .
P1 C1 C2 C3 179.09(13) . .
C1 C2 C3 C4 -0.6(3) . .
C2 C3 C4 C5 1.5(2) . .
C3 C4 C5 C6 -0.5(2) . .
C3 C4 C5 C7 -178.13(17) . .
C2 C1 C6 O1 179.99(13) . .
P1 C1 C6 O1 -0.4(2) . .
C2 C1 C6 C5 2.4(2) . .
P1 C1 C6 C5 -178.02(12) . .
C12 O1 C6 C1 -176.32(14) . .
C12 O1 C6 C5 1.58(16) . .
C4 C5 C6 C1 -1.5(2) . .
C7 C5 C6 C1 176.74(14) . .
C4 C5 C6 O1 -179.47(13) . .
C7 C5 C6 O1 -1.18(17) . .
C4 C5 C7 C12 178.16(18) . .
C6 C5 C7 C12 0.28(17) . .
C4 C5 C7 C8 0.6(3) . .
C6 C5 C7 C8 -177.25(17) . .
C12 C7 C8 C9 -1.2(2) . .
C5 C7 C8 C9 176.12(17) . .
C7 C8 C9 C10 0.4(3) . .
C8 C9 C10 C11 0.7(3) . .
C9 C10 C11 C12 -0.8(2) . .
C9 C10 C11 P2 176.60(13) . .
N2 P2 C11 C12 -176.03(13) . .
C14 P2 C11 C12 -50.10(15) . .
C21 P2 C11 C12 61.94(15) . .
N2 P2 C11 C10 6.79(15) . .
C14 P2 C11 C10 132.72(13) . .
C21 P2 C11 C10 -115.24(14) . .
C6 O1 C12 C11 176.29(14) . .
C6 O1 C12 C7 -1.40(16) . .
C10 C11 C12 O1 -177.42(13) . .
P2 C11 C12 O1 5.2(2) . .
C10 C11 C12 C7 0.0(2) . .
P2 C11 C12 C7 -177.35(12) . .
C8 C7 C12 O1 178.71(13) . .
C5 C7 C12 O1 0.70(17) . .
C8 C7 C12 C11 1.0(2) . .
C5 C7 C12 C11 -176.99(14) . .
N1 P1 C15 C20 -80.08(14) . .
C1 P1 C15 C20 36.53(15) . .
C13 P1 C15 C20 148.48(13) . .
N1 P1 C15 C16 91.73(14) . .
C1 P1 C15 C16 -151.66(13) . .
C13 P1 C15 C16 -39.72(15) . .
C20 C15 C16 C17 0.1(2) . .
P1 C15 C16 C17 -171.83(13) . .
C15 C16 C17 C18 0.7(3) . .
C16 C17 C18 C19 -1.0(3) . .
C17 C18 C19 C20 0.4(3) . .
C18 C19 C20 C15 0.4(2) . .
C16 C15 C20 C19 -0.7(2) . .
P1 C15 C20 C19 171.31(12) . .
N2 P2 C21 C22 126.44(14) . .
C14 P2 C21 C22 -5.63(16) . .
C11 P2 C21 C22 -117.63(14) . .
N2 P2 C21 C26 -54.32(15) . .
C14 P2 C21 C26 173.62(13) . .
C11 P2 C21 C26 61.62(14) . .
C26 C21 C22 C23 -0.1(3) . .
P2 C21 C22 C23 179.14(14) . .
C21 C22 C23 C24 0.5(3) . .
C22 C23 C24 C25 -0.4(3) . .
C23 C24 C25 C26 -0.3(3) . .
C24 C25 C26 C21 0.7(3) . .
C22 C21 C26 C25 -0.5(3) . .
P2 C21 C26 C25 -179.82(15) . .
P1 N1 C27 C28 98.31(18) . .
P1 N1 C27 C32 -87.79(18) . .
N1 C27 C28 C29 175.38(14) . .
C32 C27 C28 C29 1.5(2) . .
N1 C27 C28 C36 -1.0(2) . .
C32 C27 C28 C36 -174.98(15) . .
C27 C28 C29 C30 -0.4(3) . .
C36 C28 C29 C30 176.09(16) . .
C28 C29 C30 C31 -0.6(3) . .
C29 C30 C31 C32 0.5(3) . .
C30 C31 C32 C27 0.6(3) . .
C30 C31 C32 C33 -175.40(16) . .
N1 C27 C32 C31 -175.57(14) . .
C28 C27 C32 C31 -1.6(2) . .
N1 C27 C32 C33 0.4(2) . .
C28 C27 C32 C33 174.41(15) . .
C31 C32 C33 C35 75.4(2) . .
C27 C32 C33 C35 -100.57(19) . .
C31 C32 C33 C34 -49.9(2) . .
C27 C32 C33 C34 134.09(17) . .
C29 C28 C36 C37 54.8(2) . .
C27 C28 C36 C37 -128.78(18) . .
C29 C28 C36 C38 -70.2(2) . .
C27 C28 C36 C38 106.14(19) . .
P2 N2 C39 C44 -115.11(16) . .
P2 N2 C39 C40 68.1(2) . .
N2 C39 C40 C41 174.99(14) . .
C44 C39 C40 C41 -1.8(2) . .
N2 C39 C40 C48 -3.6(2) . .
C44 C39 C40 C48 179.62(14) . .
C39 C40 C41 C42 -0.4(2) . .
C48 C40 C41 C42 178.19(16) . .
C40 C41 C42 C43 1.5(3) . .
C41 C42 C43 C44 -0.3(3) . .
C42 C43 C44 C39 -1.9(2) . .
C42 C43 C44 C45 179.67(15) . .
N2 C39 C44 C43 -174.03(14) . .
C40 C39 C44 C43 2.9(2) . .
N2 C39 C44 C45 4.5(2) . .
C40 C39 C44 C45 -178.63(14) . .
C43 C44 C45 C47 89.87(18) . .
C39 C44 C45 C47 -88.58(18) . .
C43 C44 C45 C46 -35.2(2) . .
C39 C44 C45 C46 146.36(16) . .
C41 C40 C48 C50 -104.40(18) . .
C39 C40 C48 C50 74.15(19) . .
C41 C40 C48 C49 19.7(2) . .
C39 C40 C48 C49 -161.79(14) . .
C53 C51 C52 C53 -0.3(4) 2_665 .
C51 C52 C53 C51 0.3(4) . 2_665
