#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:15:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179834 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/30/7013029.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_7013029
loop_
_publ_author_name
'Zhang, Qingzhi'
'Hua, Guoxiong'
'Bhattacharyya, Pravat'
'Slawin, Alexandra M. Z.'
'Derek Woollins, J.'
_publ_section_title
;
 Synthesis and coordination chemistry of aminophosphine derivatives of
 adenineElectronic supplementary information (ESI) available:
 Preparation of all compounds apart from L1 and complex 11; Tables
 S1?S8: NMR spectral data of all the compounds. See
 http://www.rsc.org/suppdata/dt/b3/b303715k
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3250
_journal_paper_doi               10.1039/b303715k
_journal_year                    2003
_chemical_formula_moiety         'C19 H19 N6 O P.[C H Cl3]1.125'
_chemical_formula_sum            'C20.125 H20.125 Cl3.375 N6 O P'
_chemical_formula_weight         512.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8751(18)
_cell_length_b                   8.4370(10)
_cell_length_c                   20.658(2)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     2574.8(5)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.9
_diffrn_measured_fraction_theta_full 0.989
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.2418
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12999
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.927499
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1053
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.15(16)
_refine_ls_extinction_coef       0.0006(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         7069
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.2110
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1065P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                2705
_reflns_number_total             7069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303715k.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2574.9(5)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7013029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.4731(2) 2.2262(7) 0.19756(16) 0.0488(9) Uani 1 1 d . . .
O1 O 0.3926(5) 2.3074(11) 0.2022(4) 0.066(2) Uani 1 1 d . . .
N1 N 0.8941(7) 2.3770(15) 0.3445(6) 0.066(3) Uani 1 1 d . . .
C2 C 0.8364(9) 2.4154(18) 0.3761(7) 0.066(4) Uani 1 1 d . . .
H2A H 0.8436 2.5168 0.3949 0.079 Uiso 1 1 calc R . .
N3 N 0.7725(7) 2.3326(15) 0.3844(5) 0.058(3) Uani 1 1 d . . .
C4 C 0.7730(7) 2.1881(16) 0.3577(6) 0.042(3) Uani 1 1 d . . .
C5 C 0.8291(8) 2.1280(15) 0.3261(6) 0.045(3) Uani 1 1 d . . .
C6 C 0.8931(7) 2.2307(17) 0.3207(6) 0.047(3) Uani 1 1 d . . .
N6 N 0.9511(6) 2.1884(14) 0.2895(5) 0.067(3) Uani 1 1 d . . .
H6A H 0.9941 2.2659 0.2843 0.080 Uiso 1 1 calc R . .
H6B H 0.9501 2.0801 0.2720 0.080 Uiso 1 1 calc R . .
N7 N 0.8067(7) 1.9696(14) 0.3047(5) 0.059(3) Uani 1 1 d . . .
C8 C 0.7380(8) 1.9386(17) 0.3262(6) 0.052(3) Uani 1 1 d . . .
H8A H 0.7092 1.8406 0.3198 0.063 Uiso 1 1 calc R . .
N9 N 0.7139(7) 2.0635(14) 0.3582(5) 0.053(3) Uani 1 1 d . . .
C10 C 0.6355(8) 2.0714(16) 0.3789(6) 0.055(3) Uani 1 1 d . . .
H10A H 0.6544 2.1115 0.4260 0.066 Uiso 1 1 calc R . .
H10B H 0.6117 1.9653 0.3785 0.066 Uiso 1 1 calc R . .
C11 C 0.5638(7) 2.1732(16) 0.3329(5) 0.047(3) Uani 1 1 d . . .
H11A H 0.5880 2.2777 0.3306 0.057 Uiso 1 1 calc R . .
H11B H 0.5160 2.1843 0.3514 0.057 Uiso 1 1 calc R . .
N12 N 0.5263(5) 2.1041(13) 0.2624(4) 0.047(3) Uani 1 1 d . . .
H12A H 0.5326 1.9910 0.2544 0.056 Uiso 1 1 calc R . .
C13 C 0.5566(8) 2.3656(16) 0.1967(6) 0.047(3) Uani 1 1 d . . .
C14 C 0.5382(9) 2.5310(16) 0.1955(6) 0.056(4) Uani 1 1 d . . .
H14A H 0.4818 2.5665 0.1935 0.067 Uiso 1 1 calc R . .
C15 C 0.6048(10) 2.6384(17) 0.1974(7) 0.080(5) Uani 1 1 d . . .
H15A H 0.5936 2.7463 0.1988 0.096 Uiso 1 1 calc R . .
C16 C 0.6867(10) 2.589(2) 0.1973(6) 0.069(4) Uani 1 1 d . . .
H16A H 0.7294 2.6643 0.1973 0.082 Uiso 1 1 calc R . .
C17 C 0.7083(9) 2.428(2) 0.1971(6) 0.071(4) Uani 1 1 d . . .
H17A H 0.7642 2.3938 0.1974 0.086 Uiso 1 1 calc R . .
C18 C 0.6420(8) 2.3253(16) 0.1964(5) 0.051(3) Uani 1 1 d . . .
H18A H 0.6546 2.2179 0.1956 0.062 Uiso 1 1 calc R . .
C19 C 0.4487(7) 2.1069(15) 0.1211(6) 0.043(3) Uani 1 1 d . . .
C20 C 0.4326(8) 1.9401(16) 0.1192(7) 0.060(4) Uani 1 1 d . . .
H20A H 0.4391 1.8882 0.1605 0.072 Uiso 1 1 calc R . .
C21 C 0.4083(11) 1.8542(18) 0.0593(9) 0.086(5) Uani 1 1 d . . .
H21A H 0.3959 1.7465 0.0599 0.103 Uiso 1 1 calc R . .
C22 C 0.4020(9) 1.925(2) -0.0009(8) 0.077(4) Uani 1 1 d . . .
H22A H 0.3863 1.8665 -0.0417 0.093 Uiso 1 1 calc R . .
C23 C 0.4196(10) 2.090(2) -0.0017(7) 0.093(5) Uani 1 1 d . . .
H23A H 0.4162 2.1402 -0.0427 0.112 Uiso 1 1 calc R . .
C24 C 0.4431(8) 2.1791(18) 0.0630(7) 0.072(4) Uani 1 1 d . . .
H24A H 0.4542 2.2874 0.0633 0.087 Uiso 1 1 calc R . .
P31 P 0.3912(2) 1.7082(7) 0.29898(16) 0.0501(9) Uani 1 1 d . . .
O31 O 0.4584(5) 1.8043(10) 0.2796(4) 0.057(2) Uani 1 1 d . . .
N31 N -0.0287(8) 1.8766(16) 0.2223(6) 0.073(3) Uani 1 1 d . . .
C32 C 0.0161(9) 1.9062(17) 0.1810(8) 0.073(4) Uani 1 1 d . . .
H32A H 0.0077 2.0087 0.1632 0.087 Uiso 1 1 calc R . .
N33 N 0.0705(6) 1.8196(14) 0.1599(6) 0.060(3) Uani 1 1 d . . .
C34 C 0.0724(8) 1.6766(17) 0.1862(7) 0.050(3) Uani 1 1 d . . .
C35 C 0.0307(9) 1.6196(16) 0.2294(7) 0.054(3) Uani 1 1 d . . .
C36 C -0.0254(8) 1.7346(17) 0.2459(6) 0.051(3) Uani 1 1 d . . .
N36 N -0.0735(6) 1.6983(13) 0.2852(5) 0.055(3) Uani 1 1 d . . .
H36A H -0.1107 1.7794 0.2958 0.066 Uiso 1 1 calc R . .
H36B H -0.0715 1.5905 0.3035 0.066 Uiso 1 1 calc R . .
N37 N 0.0496(6) 1.4608(13) 0.2465(5) 0.053(3) Uani 1 1 d . . .
C38 C 0.1066(8) 1.4278(16) 0.2145(7) 0.059(4) Uani 1 1 d . . .
H38A H 0.1331 1.3285 0.2171 0.070 Uiso 1 1 calc R . .
N39 N 0.1232(6) 1.5485(13) 0.1781(5) 0.045(3) Uani 1 1 d . . .
C40 C 0.1842(8) 1.5478(15) 0.1390(6) 0.053(3) Uani 1 1 d . . .
H40A H 0.1521 1.5888 0.0926 0.064 Uiso 1 1 calc R . .
H40B H 0.2020 1.4395 0.1345 0.064 Uiso 1 1 calc R . .
C41 C 0.2694(7) 1.6481(15) 0.1746(6) 0.047(3) Uani 1 1 d . . .
H41A H 0.3040 1.6539 0.1444 0.057 Uiso 1 1 calc R . .
H41B H 0.2514 1.7550 0.1811 0.057 Uiso 1 1 calc R . .
N42 N 0.3245(5) 1.5868(12) 0.2390(4) 0.047(2) Uani 1 1 d . . .
H42A H 0.3238 1.4732 0.2486 0.057 Uiso 1 1 calc R . .
C43 C 0.3134(8) 1.8459(17) 0.3172(6) 0.051(3) Uani 1 1 d . . .
C44 C 0.3266(9) 2.0000(19) 0.3147(7) 0.077(4) Uani 1 1 d . . .
H44A H 0.3748 2.0395 0.3043 0.092 Uiso 1 1 calc R . .
C45 C 0.2637(12) 2.105(2) 0.3287(10) 0.122(7) Uani 1 1 d . . .
H45A H 0.2686 2.2138 0.3253 0.146 Uiso 1 1 calc R . .
C46 C 0.1972(14) 2.041(3) 0.3470(11) 0.118(8) Uani 1 1 d . . .
H46A H 0.1569 2.1098 0.3556 0.141 Uiso 1 1 calc R . .
C47 C 0.1862(11) 1.894(3) 0.3533(9) 0.099(6) Uani 1 1 d . . .
H47A H 0.1390 1.8571 0.3656 0.119 Uiso 1 1 calc R . .
C48 C 0.2482(9) 1.7883(18) 0.3409(6) 0.068(4) Uani 1 1 d . . .
H48A H 0.2450 1.6803 0.3486 0.082 Uiso 1 1 calc R . .
C49 C 0.4518(9) 1.5857(14) 0.3718(6) 0.052(3) Uani 1 1 d . . .
C50 C 0.4072(11) 1.480(2) 0.4020(10) 0.103(6) Uani 1 1 d . . .
H50A H 0.3447 1.4674 0.3834 0.123 Uiso 1 1 calc R . .
C51 C 0.4645(18) 1.391(2) 0.4647(10) 0.112(7) Uani 1 1 d . . .
H51A H 0.4373 1.3308 0.4892 0.134 Uiso 1 1 calc R . .
C52 C 0.5515(16) 1.397(3) 0.4854(9) 0.105(8) Uani 1 1 d . . .
H52A H 0.5858 1.3325 0.5220 0.125 Uiso 1 1 calc R . .
C53 C 0.5954(14) 1.498(3) 0.4546(10) 0.112(7) Uani 1 1 d . . .
H53A H 0.6582 1.5076 0.4717 0.135 Uiso 1 1 calc R . .
C54 C 0.5436(10) 1.5807(17) 0.3998(8) 0.072(4) Uani 1 1 d . . .
H54A H 0.5738 1.6425 0.3779 0.086 Uiso 1 1 calc R . .
C61 C 0.1127(3) 2.0289(8) 0.0524(3) 0.078(4) Uani 1 1 d D . .
H61A H 0.0946 1.9377 0.0737 0.094 Uiso 1 1 calc R . .
Cl1 Cl 0.2183(3) 2.1059(7) 0.1075(3) 0.1152(16) Uani 1 1 d D . .
Cl2 Cl 0.0333(3) 2.1851(7) 0.0364(2) 0.1246(17) Uani 1 1 d D . .
Cl3 Cl 0.1213(5) 1.9770(9) -0.0280(3) 0.189(3) Uani 1 1 d D . .
C62 C 0.2252(3) 1.4762(6) -0.1121(4) 0.075(6) Uani 0.75 1 d PD . .
H62A H 0.1960 1.4484 -0.1614 0.090 Uiso 0.75 1 calc PR . .
Cl4 Cl 0.3441(3) 1.4900(7) -0.0876(3) 0.0790(15) Uani 0.75 1 d PD . .
Cl5 Cl 0.1873(4) 1.6624(7) -0.0941(4) 0.117(2) Uani 0.75 1 d PD . .
Cl6 Cl 0.2040(4) 1.3312(12) -0.0581(5) 0.220(5) Uani 0.75 1 d PD . .
C63 C 0.9032(7) 1.8975(9) 0.5503(7) 0.078(9) Uiso 0.50 1 d PD . .
Cl7 Cl 0.9412(6) 1.909(2) 0.4798(5) 0.142(6) Uani 0.38 1 d PD . .
Cl8 Cl 0.8922(10) 2.1036(9) 0.5333(6) 0.172(7) Uani 0.38 1 d PD . .
Cl9 Cl 0.8350(17) 1.7388(17) 0.5035(6) 0.327(18) Uani 0.38 1 d PD . .
Cl10 Cl 0.7899(6) 1.9147(19) 0.5452(6) 0.137(6) Uani 0.38 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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
O1 P1 N12 115.5(5) . . ?
O1 P1 C13 111.0(5) . . ?
N12 P1 C13 105.0(5) . . ?
O1 P1 C19 113.8(5) . . ?
N12 P1 C19 104.2(5) . . ?
C13 P1 C19 106.5(5) . . ?
C6 N1 C2 119.1(12) . . ?
N3 C2 N1 129.8(13) . . ?
C2 N3 C4 108.3(11) . . ?
N3 C4 C5 129.2(11) . . ?
N3 C4 N9 124.8(11) . . ?
C5 C4 N9 106.0(10) . . ?
C4 C5 C6 115.7(11) . . ?
C4 C5 N7 111.4(11) . . ?
C6 C5 N7 133.0(12) . . ?
N1 C6 N6 120.4(12) . . ?
N1 C6 C5 117.8(11) . . ?
N6 C6 C5 121.8(13) . . ?
C8 N7 C5 102.8(10) . . ?
N7 C8 N9 114.3(11) . . ?
C8 N9 C4 105.4(9) . . ?
C8 N9 C10 126.5(11) . . ?
C4 N9 C10 127.5(10) . . ?
N9 C10 C11 112.4(10) . . ?
C10 C11 N12 110.2(10) . . ?
C11 N12 P1 117.0(7) . . ?
C18 C13 C14 115.4(11) . . ?
C18 C13 P1 124.5(10) . . ?
C14 C13 P1 120.0(9) . . ?
C15 C14 C13 119.5(12) . . ?
C16 C15 C14 121.2(13) . . ?
C15 C16 C17 122.1(14) . . ?
C18 C17 C16 115.3(14) . . ?
C17 C18 C13 126.4(13) . . ?
C24 C19 C20 118.5(12) . . ?
C24 C19 P1 117.6(10) . . ?
C20 C19 P1 123.8(10) . . ?
C21 C20 C19 122.5(13) . . ?
C20 C21 C22 120.0(14) . . ?
C21 C22 C23 119.9(15) . . ?
C22 C23 C24 118.7(15) . . ?
C19 C24 C23 120.4(14) . . ?
O31 P31 N42 117.0(4) . . ?
O31 P31 C49 108.6(6) . . ?
N42 P31 C49 105.8(5) . . ?
O31 P31 C43 108.0(5) . . ?
N42 P31 C43 104.6(5) . . ?
C49 P31 C43 112.9(6) . . ?
C36 N31 C32 117.6(12) . . ?
N33 C32 N31 132.9(13) . . ?
C32 N33 C34 106.8(11) . . ?
N33 C34 C35 129.9(12) . . ?
N33 C34 N39 125.9(12) . . ?
C35 C34 N39 104.1(12) . . ?
C34 C35 N37 112.9(12) . . ?
C34 C35 C36 113.8(12) . . ?
N37 C35 C36 133.2(13) . . ?
N31 C36 N36 119.3(12) . . ?
N31 C36 C35 118.8(12) . . ?
N36 C36 C35 122.0(13) . . ?
C38 N37 C35 101.5(11) . . ?
N37 C38 N39 115.2(11) . . ?
C38 N39 C34 106.2(10) . . ?
C38 N39 C40 127.3(10) . . ?
C34 N39 C40 126.5(11) . . ?
N39 C40 C41 112.1(9) . . ?
N42 C41 C40 112.8(9) . . ?
C41 N42 P31 119.3(8) . . ?
C44 C43 C48 120.6(13) . . ?
C44 C43 P31 119.2(11) . . ?
C48 C43 P31 119.8(11) . . ?
C43 C44 C45 117.7(15) . . ?
C46 C45 C44 118.7(18) . . ?
C47 C46 C45 125(2) . . ?
C46 C47 C48 117.8(19) . . ?
C43 C48 C47 120.0(15) . . ?
C54 C49 C50 115.1(12) . . ?
C54 C49 P31 122.6(11) . . ?
C50 C49 P31 122.1(11) . . ?
C49 C50 C51 117.1(15) . . ?
C52 C51 C50 120.7(19) . . ?
C51 C52 C53 122(2) . . ?
C54 C53 C52 116.9(19) . . ?
C53 C54 C49 127.8(16) . . ?
Cl3 C61 Cl1 108.3(4) . . ?
Cl3 C61 Cl2 107.7(4) . . ?
Cl1 C61 Cl2 106.8(3) . . ?
Cl6 C62 Cl5 108.9(5) . . ?
Cl6 C62 Cl4 107.1(4) . . ?
Cl5 C62 Cl4 106.9(4) . . ?
Cl8 C63 Cl9 129.7(10) . . ?
Cl8 C63 Cl10 83.3(9) . . ?
Cl9 C63 Cl10 67.9(9) . . ?
Cl8 C63 Cl7 79.8(9) . . ?
Cl9 C63 Cl7 85.2(10) . . ?
Cl10 C63 Cl7 126.3(8) . . ?
C63 Cl7 Cl8 50.1(4) . . ?
C63 Cl7 Cl9 47.4(5) . . ?
Cl8 Cl7 Cl9 86.7(7) . . ?
C63 Cl8 Cl7 50.1(4) . . ?
C63 Cl8 Cl10 48.4(5) . . ?
Cl7 Cl8 Cl10 86.2(6) . . ?
C63 Cl9 Cl10 56.0(4) . . ?
C63 Cl9 Cl7 47.4(5) . . ?
Cl10 Cl9 Cl7 92.0(6) . . ?
C63 Cl10 Cl9 56.0(4) . . ?
C63 Cl10 Cl8 48.4(5) . . ?
Cl9 Cl10 Cl8 95.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.484(8) . ?
P1 N12 1.656(9) . ?
P1 C13 1.777(12) . ?
P1 C19 1.792(12) . ?
N1 C6 1.327(14) . ?
N1 C2 1.344(14) . ?
C2 N3 1.293(14) . ?
N3 C4 1.339(14) . ?
C4 C5 1.378(14) . ?
C4 N9 1.411(13) . ?
C5 C6 1.372(14) . ?
C5 N7 1.412(14) . ?
C6 N6 1.351(13) . ?
N7 C8 1.345(13) . ?
C8 N9 1.371(14) . ?
N9 C10 1.458(13) . ?
C10 C11 1.465(15) . ?
C11 N12 1.476(12) . ?
C13 C18 1.401(14) . ?
C13 C14 1.424(15) . ?
C14 C15 1.381(16) . ?
C15 C16 1.368(17) . ?
C16 C17 1.399(18) . ?
C17 C18 1.359(16) . ?
C19 C24 1.320(14) . ?
C19 C20 1.428(16) . ?
C20 C21 1.362(16) . ?
C21 C22 1.352(17) . ?
C22 C23 1.42(2) . ?
C23 C24 1.457(18) . ?
P31 O31 1.506(8) . ?
P31 N42 1.656(9) . ?
P31 C49 1.788(12) . ?
P31 C43 1.833(12) . ?
N31 C36 1.287(14) . ?
N31 C32 1.319(15) . ?
C32 N33 1.323(15) . ?
N33 C34 1.319(15) . ?
C34 C35 1.379(15) . ?
C34 N39 1.395(13) . ?
C35 N37 1.390(15) . ?
C35 C36 1.439(16) . ?
C36 N36 1.339(14) . ?
N37 C38 1.331(14) . ?
C38 N39 1.348(14) . ?
N39 C40 1.471(12) . ?
C40 C41 1.536(14) . ?
C41 N42 1.397(13) . ?
C43 C44 1.321(17) . ?
C43 C48 1.384(16) . ?
C44 C45 1.438(18) . ?
C45 C46 1.36(2) . ?
C46 C47 1.26(2) . ?
C47 C48 1.422(19) . ?
C49 C54 1.358(16) . ?
C49 C50 1.415(18) . ?
C50 C51 1.48(2) . ?
C51 C52 1.29(2) . ?
C52 C53 1.39(2) . ?
C53 C54 1.327(19) . ?
C61 Cl3 1.7696(11) . ?
C61 Cl1 1.7697(11) . ?
C61 Cl2 1.7698(11) . ?
C62 Cl6 1.7696(11) . ?
C62 Cl5 1.7697(11) . ?
C62 Cl4 1.7698(11) . ?
C63 Cl8 1.7699(11) . ?
C63 Cl9 1.7699(11) . ?
C63 Cl10 1.7698(11) . ?
C63 Cl7 1.7699(11) . ?
Cl7 Cl8 2.27(2) . ?
Cl7 Cl9 2.40(2) . ?
Cl8 Cl10 2.35(2) . ?
Cl9 Cl10 1.98(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A N37 0.98 2.14 3.088(14) 161.5 1_665
N6 H6B N31 0.98 2.09 3.045(16) 164.3 1_655
N12 H12A O31 0.98 2.14 2.822(12) 125.1 .
N36 H36A N7 0.98 2.12 3.094(13) 171.8 1_455
N36 H36B N1 0.98 2.14 3.093(15) 162.5 1_445
N42 H42A O1 0.98 2.20 2.811(12) 119.3 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 N3 -5(2) . . . . ?
N1 C2 N3 C4 2.8(19) . . . . ?
C2 N3 C4 C5 0.0(17) . . . . ?
C2 N3 C4 N9 178.8(11) . . . . ?
N3 C4 C5 C6 -0.5(18) . . . . ?
N9 C4 C5 C6 -179.5(9) . . . . ?
N3 C4 C5 N7 -179.7(11) . . . . ?
N9 C4 C5 N7 1.4(13) . . . . ?
C2 N1 C6 N6 -179.2(11) . . . . ?
C2 N1 C6 C5 3.8(17) . . . . ?
C4 C5 C6 N1 -1.5(16) . . . . ?
N7 C5 C6 N1 177.5(12) . . . . ?
C4 C5 C6 N6 -178.5(10) . . . . ?
N7 C5 C6 N6 1(2) . . . . ?
C4 C5 N7 C8 -1.4(13) . . . . ?
C6 C5 N7 C8 179.6(13) . . . . ?
C5 N7 C8 N9 0.9(13) . . . . ?
N7 C8 N9 C4 -0.2(13) . . . . ?
N7 C8 N9 C10 171.9(10) . . . . ?
N3 C4 N9 C8 -179.7(11) . . . . ?
C5 C4 N9 C8 -0.7(11) . . . . ?
N3 C4 N9 C10 8.4(18) . . . . ?
C5 C4 N9 C10 -172.6(11) . . . . ?
C8 N9 C10 C11 -105.5(13) . . . . ?
C4 N9 C10 C11 64.7(15) . . . . ?
N9 C10 C11 N12 65.5(12) . . . . ?
C10 C11 N12 P1 -158.5(8) . . . . ?
O1 P1 N12 C11 -60.4(8) . . . . ?
C13 P1 N12 C11 62.1(8) . . . . ?
C19 P1 N12 C11 173.9(7) . . . . ?
O1 P1 C13 C18 176.4(9) . . . . ?
N12 P1 C13 C18 51.0(10) . . . . ?
C19 P1 C13 C18 -59.2(11) . . . . ?
O1 P1 C13 C14 -4.3(12) . . . . ?
N12 P1 C13 C14 -129.8(10) . . . . ?
C19 P1 C13 C14 120.1(10) . . . . ?
C18 C13 C14 C15 -3.0(18) . . . . ?
P1 C13 C14 C15 177.7(10) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 1(2) . . . . ?
C16 C17 C18 C13 -0.8(19) . . . . ?
C14 C13 C18 C17 2.0(18) . . . . ?
P1 C13 C18 C17 -178.7(10) . . . . ?
O1 P1 C19 C24 81.9(10) . . . . ?
N12 P1 C19 C24 -151.4(9) . . . . ?
C13 P1 C19 C24 -40.7(10) . . . . ?
O1 P1 C19 C20 -96.3(10) . . . . ?
N12 P1 C19 C20 30.4(11) . . . . ?
C13 P1 C19 C20 141.1(10) . . . . ?
C24 C19 C20 C21 -2.7(19) . . . . ?
P1 C19 C20 C21 175.4(10) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C20 C19 C24 C23 0.9(17) . . . . ?
P1 C19 C24 C23 -177.3(10) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C36 N31 C32 N33 -4(2) . . . . ?
N31 C32 N33 C34 3(2) . . . . ?
C32 N33 C34 C35 -2.1(19) . . . . ?
C32 N33 C34 N39 -178.5(12) . . . . ?
N33 C34 C35 N37 -179.5(12) . . . . ?
N39 C34 C35 N37 -2.5(13) . . . . ?
N33 C34 C35 C36 2.2(19) . . . . ?
N39 C34 C35 C36 179.2(10) . . . . ?
C32 N31 C36 N36 -176.8(12) . . . . ?
C32 N31 C36 C35 3.6(19) . . . . ?
C34 C35 C36 N31 -2.8(17) . . . . ?
N37 C35 C36 N31 179.4(13) . . . . ?
C34 C35 C36 N36 177.6(11) . . . . ?
N37 C35 C36 N36 0(2) . . . . ?
C34 C35 N37 C38 2.5(14) . . . . ?
C36 C35 N37 C38 -179.7(13) . . . . ?
C35 N37 C38 N39 -1.5(14) . . . . ?
N37 C38 N39 C34 0.0(14) . . . . ?
N37 C38 N39 C40 178.7(10) . . . . ?
N33 C34 N39 C38 178.6(12) . . . . ?
C35 C34 N39 C38 1.5(12) . . . . ?
N33 C34 N39 C40 -0.1(19) . . . . ?
C35 C34 N39 C40 -177.2(10) . . . . ?
C38 N39 C40 C41 -108.9(13) . . . . ?
C34 N39 C40 C41 69.5(14) . . . . ?
N39 C40 C41 N42 65.1(12) . . . . ?
C40 C41 N42 P31 -153.4(7) . . . . ?
O31 P31 N42 C41 -57.5(10) . . . . ?
C49 P31 N42 C41 -178.6(9) . . . . ?
C43 P31 N42 C41 62.0(9) . . . . ?
O31 P31 C43 C44 -3.0(13) . . . . ?
N42 P31 C43 C44 -128.3(11) . . . . ?
C49 P31 C43 C44 117.2(11) . . . . ?
O31 P31 C43 C48 -175.7(10) . . . . ?
N42 P31 C43 C48 58.9(11) . . . . ?
C49 P31 C43 C48 -55.6(12) . . . . ?
C48 C43 C44 C45 -8(2) . . . . ?
P31 C43 C44 C45 179.5(11) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C44 C43 C48 C47 9(2) . . . . ?
P31 C43 C48 C47 -178.3(10) . . . . ?
C46 C47 C48 C43 -5(3) . . . . ?
O31 P31 C49 C54 -3.1(12) . . . . ?
N42 P31 C49 C54 123.3(10) . . . . ?
C43 P31 C49 C54 -122.9(11) . . . . ?
O31 P31 C49 C50 -179.6(10) . . . . ?
N42 P31 C49 C50 -53.2(12) . . . . ?
C43 P31 C49 C50 60.6(12) . . . . ?
C54 C49 C50 C51 6.6(18) . . . . ?
P31 C49 C50 C51 -176.7(11) . . . . ?
C49 C50 C51 C52 -8(3) . . . . ?
C50 C51 C52 C53 6(3) . . . . ?
C51 C52 C53 C54 -4(3) . . . . ?
C52 C53 C54 C49 4(3) . . . . ?
C50 C49 C54 C53 -5(2) . . . . ?
P31 C49 C54 C53 177.9(13) . . . . ?
Cl9 C63 Cl7 Cl8 131.8(10) . . . . ?
Cl10 C63 Cl7 Cl8 73.8(12) . . . . ?
Cl8 C63 Cl7 Cl9 -131.8(10) . . . . ?
Cl10 C63 Cl7 Cl9 -58.0(11) . . . . ?
Cl9 C63 Cl8 Cl7 -75.0(13) . . . . ?
Cl10 C63 Cl8 Cl7 -128.8(8) . . . . ?
Cl9 C63 Cl8 Cl10 53.8(10) . . . . ?
Cl7 C63 Cl8 Cl10 128.8(8) . . . . ?
Cl9 Cl7 Cl8 C63 33.4(6) . . . . ?
C63 Cl7 Cl8 Cl10 -35.7(5) . . . . ?
Cl9 Cl7 Cl8 Cl10 -2.3(5) . . . . ?
Cl8 C63 Cl9 Cl10 -59.9(11) . . . . ?
Cl7 C63 Cl9 Cl10 -132.5(8) . . . . ?
Cl8 C63 Cl9 Cl7 72.6(12) . . . . ?
Cl10 C63 Cl9 Cl7 132.5(8) . . . . ?
Cl8 Cl7 Cl9 C63 -35.0(7) . . . . ?
C63 Cl7 Cl9 Cl10 37.7(6) . . . . ?
Cl8 Cl7 Cl9 Cl10 2.8(6) . . . . ?
Cl8 C63 Cl10 Cl9 137.9(8) . . . . ?
Cl7 C63 Cl10 Cl9 65.8(11) . . . . ?
Cl9 C63 Cl10 Cl8 -137.9(8) . . . . ?
Cl7 C63 Cl10 Cl8 -72.1(11) . . . . ?
Cl7 Cl9 Cl10 C63 -32.9(6) . . . . ?
C63 Cl9 Cl10 Cl8 30.2(6) . . . . ?
Cl7 Cl9 Cl10 Cl8 -2.7(6) . . . . ?
Cl7 Cl8 Cl10 C63 36.8(6) . . . . ?
C63 Cl8 Cl10 Cl9 -33.9(7) . . . . ?
Cl7 Cl8 Cl10 Cl9 2.8(6) . . . . ?
