#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519587.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_1519587
loop_
_publ_author_name
'Hursthouse, Michael B.'
'Coles, Simon J.'
_publ_section_title
;
 2,2-(3'-amino-1'-propanoxy)-4,6-oxy(tetraethyleneoxy)-4,6-
 dichlorocyclotriphosphazatriene
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              147
_journal_year                    2004
_chemical_formula_sum            'C11 H23 Cl2 N4 O6 P3'
_chemical_formula_weight         471.14
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.648(3)
_cell_length_b                   17.348(3)
_cell_length_c                   33.734(8)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     7987(3)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            71023
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.7864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(6)
_refine_ls_extinction_coef       0.00005(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         18198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+2.5546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                12541
_reflns_number_total             18198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-147.cif
_cod_data_source_block           04src0794
_cod_depositor_comments
;
Citation :
Hursthouse, Michael B. and Coles, Simon J. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/147)

More at:
http://ecrystals.chem.soton.ac.uk/147/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               1519587
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
C1 C 0.8897(4) 0.3028(3) 0.20549(19) 0.0403(15) Uani 1 1 d . . .
H1A H 0.9140 0.2492 0.2076 0.048 Uiso 1 1 calc R . .
H1B H 0.8444 0.3054 0.1826 0.048 Uiso 1 1 calc R . .
C2 C 0.8349(4) 0.3231(3) 0.24256(19) 0.0412(15) Uani 1 1 d . . .
H2A H 0.7810 0.2858 0.2468 0.049 Uiso 1 1 calc R . .
H2B H 0.8795 0.3202 0.2656 0.049 Uiso 1 1 calc R . .
C3 C 0.7938(4) 0.4027(3) 0.23914(16) 0.0308(12) Uani 1 1 d . . .
H3A H 0.7469 0.4044 0.2168 0.037 Uiso 1 1 calc R . .
H3B H 0.7575 0.4154 0.2637 0.037 Uiso 1 1 calc R . .
C4 C 1.2507(4) 0.6103(3) 0.15201(15) 0.0297(13) Uani 1 1 d . . .
H4A H 1.2759 0.6485 0.1713 0.036 Uiso 1 1 calc R . .
H4B H 1.2071 0.6375 0.1331 0.036 Uiso 1 1 calc R . .
C5 C 1.3336(4) 0.5748(3) 0.13027(16) 0.0321(13) Uani 1 1 d . . .
H5A H 1.3770 0.6155 0.1196 0.038 Uiso 1 1 calc R . .
H5B H 1.3724 0.5422 0.1485 0.038 Uiso 1 1 calc R . .
C6 C 1.3725(4) 0.5034(3) 0.07331(16) 0.0384(15) Uani 1 1 d . . .
H6A H 1.4247 0.4781 0.0890 0.046 Uiso 1 1 calc R . .
H6B H 1.4018 0.5478 0.0591 0.046 Uiso 1 1 calc R . .
C7 C 1.3300(4) 0.4475(3) 0.04417(17) 0.0420(15) Uani 1 1 d . . .
H7A H 1.3835 0.4218 0.0294 0.050 Uiso 1 1 calc R . .
H7B H 1.2923 0.4075 0.0585 0.050 Uiso 1 1 calc R . .
C8 C 1.2135(5) 0.4354(3) -0.00700(18) 0.0422(16) Uani 1 1 d . . .
H8A H 1.1834 0.3944 0.0094 0.051 Uiso 1 1 calc R . .
H8B H 1.2575 0.4106 -0.0265 0.051 Uiso 1 1 calc R . .
C9 C 1.1354(4) 0.4797(3) -0.02806(16) 0.0388(15) Uani 1 1 d . . .
H9A H 1.1670 0.5143 -0.0476 0.047 Uiso 1 1 calc R . .
H9B H 1.0939 0.4430 -0.0429 0.047 Uiso 1 1 calc R . .
C10 C 1.0400(4) 0.4852(3) 0.03075(15) 0.0320(13) Uani 1 1 d . . .
H10A H 1.0948 0.4759 0.0494 0.038 Uiso 1 1 calc R . .
H10B H 1.0123 0.4347 0.0229 0.038 Uiso 1 1 calc R . .
C11 C 0.9634(4) 0.5333(3) 0.05005(15) 0.0384(14) Uani 1 1 d . . .
H11A H 0.9914 0.5833 0.0585 0.046 Uiso 1 1 calc R . .
H11B H 0.9091 0.5433 0.0313 0.046 Uiso 1 1 calc R . .
C12 C -0.0988(7) 0.4420(4) 0.6941(5) 0.180(9) Uani 1 1 d . . .
H12A H -0.0697 0.4943 0.6945 0.217 Uiso 1 1 calc R . .
H12B H -0.1467 0.4399 0.6721 0.217 Uiso 1 1 calc R . .
C13 C -0.1485(7) 0.4276(6) 0.7313(5) 0.187(9) Uani 1 1 d . . .
H13A H -0.1002 0.4299 0.7532 0.224 Uiso 1 1 calc R . .
H13B H -0.1976 0.4686 0.7358 0.224 Uiso 1 1 calc R . .
C14 C -0.1967(5) 0.3541(5) 0.7323(2) 0.086(3) Uani 1 1 d . . .
H14A H -0.2476 0.3524 0.7114 0.103 Uiso 1 1 calc R . .
H14B H -0.2293 0.3473 0.7583 0.103 Uiso 1 1 calc R . .
C15 C 0.2543(4) 0.1388(2) 0.64472(14) 0.0221(11) Uani 1 1 d . . .
H15A H 0.2114 0.1117 0.6256 0.027 Uiso 1 1 calc R . .
H15B H 0.2848 0.0999 0.6623 0.027 Uiso 1 1 calc R . .
C16 C 0.3310(4) 0.1819(3) 0.62325(15) 0.0242(11) Uani 1 1 d . . .
H16A H 0.3689 0.2138 0.6422 0.029 Uiso 1 1 calc R . .
H16B H 0.3766 0.1453 0.6103 0.029 Uiso 1 1 calc R . .
C17 C 0.3591(4) 0.2680(3) 0.56968(15) 0.0274(12) Uani 1 1 d . . .
H17A H 0.3976 0.2291 0.5549 0.033 Uiso 1 1 calc R . .
H17B H 0.4047 0.2979 0.5865 0.033 Uiso 1 1 calc R . .
C18 C 0.3083(4) 0.3202(3) 0.54153(15) 0.0293(13) Uani 1 1 d . . .
H18A H 0.2601 0.3523 0.5559 0.035 Uiso 1 1 calc R . .
H18B H 0.3565 0.3548 0.5287 0.035 Uiso 1 1 calc R . .
C19 C 0.2013(4) 0.3216(3) 0.48682(15) 0.0301(13) Uani 1 1 d . . .
H19A H 0.2434 0.3488 0.4675 0.036 Uiso 1 1 calc R . .
H19B H 0.1651 0.3606 0.5025 0.036 Uiso 1 1 calc R . .
C20 C 0.1302(4) 0.2694(3) 0.46542(15) 0.0299(13) Uani 1 1 d . . .
H20A H 0.0862 0.3016 0.4490 0.036 Uiso 1 1 calc R . .
H20B H 0.1677 0.2357 0.4472 0.036 Uiso 1 1 calc R . .
C21 C 0.0329(5) 0.2606(3) 0.52389(16) 0.0375(14) Uani 1 1 d . . .
H21A H -0.0010 0.3082 0.5153 0.045 Uiso 1 1 calc R . .
H21B H 0.0867 0.2752 0.5421 0.045 Uiso 1 1 calc R . .
C22 C -0.0362(4) 0.2097(3) 0.54441(16) 0.0360(13) Uani 1 1 d . . .
H22A H -0.0907 0.1954 0.5265 0.043 Uiso 1 1 calc R . .
H22B H -0.0027 0.1619 0.5530 0.043 Uiso 1 1 calc R . .
C23 C 0.8032(4) 0.8583(3) 0.72091(18) 0.0423(15) Uani 1 1 d . . .
H23A H 0.7781 0.8606 0.7484 0.051 Uiso 1 1 calc R . .
H23B H 0.7478 0.8453 0.7032 0.051 Uiso 1 1 calc R . .
C24 C 0.8437(4) 0.9361(3) 0.7095(2) 0.0501(17) Uani 1 1 d . . .
H24A H 0.8929 0.9523 0.7294 0.060 Uiso 1 1 calc R . .
H24B H 0.7900 0.9744 0.7096 0.060 Uiso 1 1 calc R . .
C25 C 0.8909(4) 0.9349(3) 0.6690(2) 0.0444(16) Uani 1 1 d . . .
H25A H 0.8419 0.9193 0.6489 0.053 Uiso 1 1 calc R . .
H25B H 0.9145 0.9872 0.6622 0.053 Uiso 1 1 calc R . .
C26 C 0.9584(4) 0.7647(3) 0.55484(15) 0.0285(12) Uani 1 1 d . . .
H26A H 0.9653 0.8063 0.5747 0.034 Uiso 1 1 calc R . .
H26B H 0.9075 0.7804 0.5356 0.034 Uiso 1 1 calc R . .
C27 C 1.0552(4) 0.7529(3) 0.53350(15) 0.0302(12) Uani 1 1 d . . .
H27A H 1.1100 0.7509 0.5527 0.036 Uiso 1 1 calc R . .
H27B H 1.0543 0.7044 0.5181 0.036 Uiso 1 1 calc R . .
C28 C 1.1420(4) 0.8094(3) 0.47971(17) 0.0429(15) Uani 1 1 d . . .
H28A H 1.1258 0.8409 0.4561 0.051 Uiso 1 1 calc R . .
H28B H 1.1454 0.7549 0.4711 0.051 Uiso 1 1 calc R . .
C29 C 1.2395(4) 0.8331(3) 0.49471(18) 0.0405(15) Uani 1 1 d . . .
H29A H 1.2843 0.8431 0.4722 0.049 Uiso 1 1 calc R . .
H29B H 1.2335 0.8811 0.5104 0.049 Uiso 1 1 calc R . .
C30 C 1.3568(4) 0.7996(3) 0.54303(16) 0.0321(13) Uani 1 1 d . . .
H30A H 1.3343 0.8436 0.5594 0.039 Uiso 1 1 calc R . .
H30B H 1.4110 0.8178 0.5259 0.039 Uiso 1 1 calc R . .
C31 C 1.3925(4) 0.7362(3) 0.56936(17) 0.0336(13) Uani 1 1 d . . .
H31A H 1.4139 0.6918 0.5531 0.040 Uiso 1 1 calc R . .
H31B H 1.4491 0.7543 0.5851 0.040 Uiso 1 1 calc R . .
C32 C 1.3506(4) 0.6691(3) 0.62784(16) 0.0333(13) Uani 1 1 d . . .
H32A H 1.3880 0.7027 0.6461 0.040 Uiso 1 1 calc R . .
H32B H 1.3949 0.6279 0.6183 0.040 Uiso 1 1 calc R . .
C33 C 1.2655(4) 0.6343(3) 0.64911(16) 0.0302(13) Uani 1 1 d . . .
H33A H 1.2270 0.6020 0.6306 0.036 Uiso 1 1 calc R . .
H33B H 1.2893 0.6010 0.6709 0.036 Uiso 1 1 calc R . .
C34 C 0.0969(4) 0.3148(3) 0.3381(2) 0.0467(17) Uani 1 1 d . . .
H34A H 0.0647 0.2657 0.3454 0.056 Uiso 1 1 calc R . .
H34B H 0.1491 0.3251 0.3578 0.056 Uiso 1 1 calc R . .
C35 C 0.1410(5) 0.3075(3) 0.2982(2) 0.0507(18) Uani 1 1 d . . .
H35A H 0.0895 0.2933 0.2789 0.061 Uiso 1 1 calc R . .
H35B H 0.1904 0.2657 0.2986 0.061 Uiso 1 1 calc R . .
C36 C 0.1896(4) 0.3819(3) 0.28503(18) 0.0388(14) Uani 1 1 d . . .
H36A H 0.2474 0.3919 0.3020 0.047 Uiso 1 1 calc R . .
H36B H 0.2129 0.3760 0.2574 0.047 Uiso 1 1 calc R . .
C37 C -0.2643(4) 0.6130(3) 0.35937(15) 0.0271(12) Uani 1 1 d . . .
H37A H -0.2964 0.6455 0.3390 0.033 Uiso 1 1 calc R . .
H37B H -0.2253 0.6468 0.3770 0.033 Uiso 1 1 calc R . .
C38 C -0.3398(3) 0.5712(3) 0.38288(14) 0.0239(11) Uani 1 1 d . . .
H38A H -0.3851 0.6087 0.3953 0.029 Uiso 1 1 calc R . .
H38B H -0.3785 0.5373 0.3652 0.029 Uiso 1 1 calc R . .
C39 C -0.3646(4) 0.4892(3) 0.43687(15) 0.0315(13) Uani 1 1 d . . .
H39A H -0.4148 0.4637 0.4202 0.038 Uiso 1 1 calc R . .
H39B H -0.3979 0.5275 0.4539 0.038 Uiso 1 1 calc R . .
C40 C -0.3141(4) 0.4304(3) 0.46208(14) 0.0323(13) Uani 1 1 d . . .
H40A H -0.3633 0.3977 0.4756 0.039 Uiso 1 1 calc R . .
H40B H -0.2727 0.3968 0.4453 0.039 Uiso 1 1 calc R . .
C41 C -0.2100(4) 0.4165(3) 0.51794(16) 0.0333(13) Uani 1 1 d . . .
H41A H -0.1996 0.3658 0.5051 0.040 Uiso 1 1 calc R . .
H41B H -0.2534 0.4088 0.5411 0.040 Uiso 1 1 calc R . .
C42 C -0.1150(4) 0.4482(3) 0.53117(15) 0.0324(13) Uani 1 1 d . . .
H42A H -0.1237 0.5032 0.5383 0.039 Uiso 1 1 calc R . .
H42B H -0.0935 0.4204 0.5553 0.039 Uiso 1 1 calc R . .
C43 C -0.0365(4) 0.5043(3) 0.47477(15) 0.0314(13) Uani 1 1 d . . .
H43A H -0.0292 0.5537 0.4892 0.038 Uiso 1 1 calc R . .
H43B H -0.0969 0.5065 0.4586 0.038 Uiso 1 1 calc R . .
C44 C 0.0506(4) 0.4898(3) 0.44913(15) 0.0305(12) Uani 1 1 d . . .
H44A H 0.1051 0.4694 0.4654 0.037 Uiso 1 1 calc R . .
H44B H 0.0342 0.4510 0.4287 0.037 Uiso 1 1 calc R . .
N1 N 1.0489(3) 0.4886(2) 0.20448(11) 0.0231(9) Uani 1 1 d . . .
N2 N 1.0310(3) 0.5669(2) 0.13560(12) 0.0324(11) Uani 1 1 d . . .
N3 N 0.8954(3) 0.4601(3) 0.15568(13) 0.0374(11) Uani 1 1 d . . .
N4 N 0.8710(3) 0.4606(2) 0.23270(13) 0.0238(10) Uani 1 1 d . . .
N5 N -0.1079(4) 0.2771(3) 0.65024(14) 0.0522(15) Uani 1 1 d . . .
N6 N 0.0341(3) 0.1773(2) 0.62926(13) 0.0367(11) Uani 1 1 d . . .
N7 N 0.0453(3) 0.2507(2) 0.69970(12) 0.0335(11) Uani 1 1 d . . .
N8 N -0.1258(4) 0.2908(3) 0.72592(15) 0.0395(13) Uani 1 1 d . . .
N9 N 0.8958(3) 0.7568(2) 0.64288(13) 0.0309(10) Uani 1 1 d . . .
N10 N 1.0404(3) 0.6537(2) 0.63215(12) 0.0319(11) Uani 1 1 d . . .
N11 N 1.0511(3) 0.7567(2) 0.69253(11) 0.0263(10) Uani 1 1 d . . .
O13 O 0.9725(3) 0.88114(17) 0.66861(11) 0.0336(9) Uani 1 1 d . . .
N13 N -0.0465(3) 0.5007(2) 0.31171(12) 0.0278(10) Uani 1 1 d . . .
N14 N -0.0379(3) 0.5982(2) 0.37423(12) 0.0270(10) Uani 1 1 d . . .
N15 N 0.1110(3) 0.5025(2) 0.36044(12) 0.0294(10) Uani 1 1 d . . .
O19 O 0.0252(3) 0.37676(18) 0.33938(11) 0.0383(10) Uani 1 1 d . . .
O1 O 0.9733(3) 0.35511(17) 0.19848(11) 0.0350(9) Uani 1 1 d . . .
O2 O 1.1955(2) 0.55061(16) 0.17282(10) 0.0236(8) Uani 1 1 d . . .
O3 O 1.2966(3) 0.52940(18) 0.09883(10) 0.0271(8) Uani 1 1 d . . .
O4 O 1.2679(3) 0.48614(18) 0.01738(11) 0.0340(9) Uani 1 1 d . . .
O5 O 1.0738(3) 0.52508(17) -0.00279(10) 0.0313(8) Uani 1 1 d . . .
O6 O 0.9283(3) 0.49081(19) 0.08393(10) 0.0334(8) Uani 1 1 d . . .
O7 O -0.0197(3) 0.3832(2) 0.68729(17) 0.0773(18) Uani 1 1 d . . .
O8 O 0.1965(2) 0.19330(16) 0.66829(10) 0.0232(8) Uani 1 1 d . . .
O9 O 0.2871(3) 0.23020(17) 0.59405(10) 0.0244(8) Uani 1 1 d . . .
O10 O 0.2598(3) 0.27512(17) 0.51234(10) 0.0264(8) Uani 1 1 d . . .
O11 O 0.0715(2) 0.22184(17) 0.49052(9) 0.0271(8) Uani 1 1 d . . .
O12 O -0.0733(3) 0.2506(2) 0.57825(10) 0.0349(9) Uani 1 1 d . . .
N12 N 0.8786(3) 0.7975(3) 0.71808(14) 0.0300(11) Uani 1 1 d . . .
O14 O 0.9290(3) 0.69451(17) 0.57422(9) 0.0299(8) Uani 1 1 d . . .
O15 O 1.0652(3) 0.81720(18) 0.50801(11) 0.0351(9) Uani 1 1 d . . .
O16 O 1.2781(3) 0.77230(18) 0.51907(10) 0.0303(9) Uani 1 1 d . . .
O17 O 1.3152(3) 0.71304(19) 0.59516(10) 0.0299(9) Uani 1 1 d . . .
O18 O 1.2040(2) 0.69550(16) 0.66508(10) 0.0226(8) Uani 1 1 d . . .
N16 N 0.1231(4) 0.4480(3) 0.28721(14) 0.0293(11) Uani 1 1 d . . .
O20 O -0.2007(2) 0.55663(16) 0.34037(9) 0.0222(7) Uani 1 1 d . . .
O21 O -0.2945(3) 0.52701(17) 0.41225(10) 0.0264(8) Uani 1 1 d . . .
O22 O -0.2555(2) 0.46828(18) 0.49050(11) 0.0281(9) Uani 1 1 d . . .
O23 O -0.0405(2) 0.44213(18) 0.50162(10) 0.0311(8) Uani 1 1 d . . .
O24 O 0.0806(2) 0.56135(16) 0.43017(9) 0.0278(8) Uani 1 1 d . . .
P1 P 0.94753(10) 0.44409(6) 0.19648(4) 0.0225(3) Uani 1 1 d . . .
P2 P 1.08228(10) 0.55692(7) 0.17684(4) 0.0217(3) Uani 1 1 d . . .
P3 P 0.92993(10) 0.52527(7) 0.12681(4) 0.0288(3) Uani 1 1 d . . .
P4 P -0.05204(10) 0.29777(7) 0.69009(4) 0.0243(3) Uani 1 1 d . . .
P5 P -0.06894(11) 0.21518(9) 0.62069(4) 0.0388(4) Uani 1 1 d . . .
P6 P 0.08339(10) 0.18550(7) 0.67125(4) 0.0264(3) Uani 1 1 d . . .
P7 P 0.94984(10) 0.79476(7) 0.68007(4) 0.0235(3) Uani 1 1 d . . .
P8 P 0.93491(10) 0.68411(7) 0.62049(4) 0.0264(3) Uani 1 1 d . . .
P9 P 1.09266(10) 0.68250(7) 0.67131(4) 0.0245(3) Uani 1 1 d . . .
P10 P 0.05385(10) 0.45994(7) 0.32496(4) 0.0249(3) Uani 1 1 d . . .
P11 P -0.08928(10) 0.57186(7) 0.33433(4) 0.0239(3) Uani 1 1 d . . .
P12 P 0.06900(10) 0.57204(7) 0.38420(4) 0.0250(3) Uani 1 1 d . . .
Cl1 Cl 1.06617(12) 0.65741(7) 0.20702(4) 0.0377(3) Uani 1 1 d . . .
Cl2 Cl 0.82707(11) 0.60977(8) 0.12390(4) 0.0427(3) Uani 1 1 d . . .
Cl3 Cl -0.16616(11) 0.12618(9) 0.61618(4) 0.0504(4) Uani 1 1 d . . .
Cl4 Cl 0.06829(11) 0.08236(7) 0.69919(4) 0.0378(3) Uani 1 1 d . . .
Cl5 Cl 0.83789(12) 0.59749(8) 0.62506(4) 0.0489(4) Uani 1 1 d . . .
Cl6 Cl 1.09199(11) 0.59438(7) 0.71110(4) 0.0365(3) Uani 1 1 d . . .
Cl7 Cl -0.08977(11) 0.66334(7) 0.29700(4) 0.0392(4) Uani 1 1 d . . .
Cl8 Cl 0.15904(10) 0.66377(7) 0.37966(4) 0.0352(3) Uani 1 1 d . . .
H12N H 0.898(3) 0.785(2) 0.7380(13) 0.000(11) Uiso 1 1 d . . .
H8N H -0.109(3) 0.281(2) 0.7469(14) 0.009(13) Uiso 1 1 d . . .
H16N H 0.114(4) 0.461(3) 0.2680(15) 0.025(18) Uiso 1 1 d . . .
H4N H 0.894(4) 0.478(3) 0.2555(18) 0.06(2) Uiso 1 1 d . . .
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
O1 C1 C2 112.0(4) . .
O1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
O1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C3 C2 C1 109.8(5) . .
C3 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
C3 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
N4 C3 C2 112.0(4) . .
N4 C3 H3A 109.2 . .
C2 C3 H3A 109.2 . .
N4 C3 H3B 109.2 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
O2 C4 C5 109.6(4) . .
O2 C4 H4A 109.7 . .
C5 C4 H4A 109.7 . .
O2 C4 H4B 109.7 . .
C5 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
O3 C5 C4 109.3(4) . .
O3 C5 H5A 109.8 . .
C4 C5 H5A 109.8 . .
O3 C5 H5B 109.8 . .
C4 C5 H5B 109.8 . .
H5A C5 H5B 108.3 . .
O3 C6 C7 108.6(5) . .
O3 C6 H6A 110.0 . .
C7 C6 H6A 110.0 . .
O3 C6 H6B 110.0 . .
C7 C6 H6B 110.0 . .
H6A C6 H6B 108.3 . .
O4 C7 C6 110.3(4) . .
O4 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
O4 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
O4 C8 C9 109.3(4) . .
O4 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
O4 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
O5 C9 C8 114.7(5) . .
O5 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
O5 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
O5 C10 C11 107.8(4) . .
O5 C10 H10A 110.1 . .
C11 C10 H10A 110.1 . .
O5 C10 H10B 110.1 . .
C11 C10 H10B 110.1 . .
H10A C10 H10B 108.5 . .
O6 C11 C10 107.1(4) . .
O6 C11 H11A 110.3 . .
C10 C11 H11A 110.3 . .
O6 C11 H11B 110.3 . .
C10 C11 H11B 110.3 . .
H11A C11 H11B 108.5 . .
C13 C12 O7 110.5(8) . .
C13 C12 H12A 109.5 . .
O7 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
O7 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
C14 C13 C12 112.8(9) . .
C14 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 N8 110.9(6) . .
C13 C14 H14A 109.5 . .
N8 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
N8 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
O8 C15 C16 108.7(4) . .
O8 C15 H15A 109.9 . .
C16 C15 H15A 109.9 . .
O8 C15 H15B 109.9 . .
C16 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
O9 C16 C15 109.8(4) . .
O9 C16 H16A 109.7 . .
C15 C16 H16A 109.7 . .
O9 C16 H16B 109.7 . .
C15 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
O9 C17 C18 108.9(4) . .
O9 C17 H17A 109.9 . .
C18 C17 H17A 109.9 . .
O9 C17 H17B 109.9 . .
C18 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
O10 C18 C17 109.0(4) . .
O10 C18 H18A 109.9 . .
C17 C18 H18A 109.9 . .
O10 C18 H18B 109.9 . .
C17 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
O10 C19 C20 108.0(4) . .
O10 C19 H19A 110.1 . .
C20 C19 H19A 110.1 . .
O10 C19 H19B 110.1 . .
C20 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
O11 C20 C19 115.0(4) . .
O11 C20 H20A 108.5 . .
C19 C20 H20A 108.5 . .
O11 C20 H20B 108.5 . .
C19 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
O11 C21 C22 109.3(4) . .
O11 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
O11 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
O12 C22 C21 107.7(4) . .
O12 C22 H22A 110.2 . .
C21 C22 H22A 110.2 . .
O12 C22 H22B 110.2 . .
C21 C22 H22B 110.2 . .
H22A C22 H22B 108.5 . .
N12 C23 C24 111.5(5) . .
N12 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
N12 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 108.0 . .
C23 C24 C25 112.0(5) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
O13 C25 C24 110.1(4) . .
O13 C25 H25A 109.6 . .
C24 C25 H25A 109.6 . .
O13 C25 H25B 109.6 . .
C24 C25 H25B 109.6 . .
H25A C25 H25B 108.2 . .
O14 C26 C27 110.2(4) . .
O14 C26 H26A 109.6 . .
C27 C26 H26A 109.6 . .
O14 C26 H26B 109.6 . .
C27 C26 H26B 109.6 . .
H26A C26 H26B 108.1 . .
O15 C27 C26 105.5(4) . .
O15 C27 H27A 110.6 . .
C26 C27 H27A 110.6 . .
O15 C27 H27B 110.6 . .
C26 C27 H27B 110.6 . .
H27A C27 H27B 108.8 . .
O15 C28 C29 113.9(5) . .
O15 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
O15 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
O16 C29 C28 108.7(4) . .
O16 C29 H29A 110.0 . .
C28 C29 H29A 110.0 . .
O16 C29 H29B 110.0 . .
C28 C29 H29B 110.0 . .
H29A C29 H29B 108.3 . .
O16 C30 C31 109.7(4) . .
O16 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
O16 C30 H30B 109.7 . .
C31 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
O17 C31 C30 109.2(4) . .
O17 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
O17 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
O17 C32 C33 108.9(4) . .
O17 C32 H32A 109.9 . .
C33 C32 H32A 109.9 . .
O17 C32 H32B 109.9 . .
C33 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O18 C33 C32 109.4(4) . .
O18 C33 H33A 109.8 . .
C32 C33 H33A 109.8 . .
O18 C33 H33B 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O19 C34 C35 111.3(5) . .
O19 C34 H34A 109.4 . .
C35 C34 H34A 109.4 . .
O19 C34 H34B 109.4 . .
C35 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C34 C35 C36 111.8(5) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
N16 C36 C35 112.3(5) . .
N16 C36 H36A 109.1 . .
C35 C36 H36A 109.1 . .
N16 C36 H36B 109.1 . .
C35 C36 H36B 109.1 . .
H36A C36 H36B 107.9 . .
O20 C37 C38 108.7(4) . .
O20 C37 H37A 110.0 . .
C38 C37 H37A 110.0 . .
O20 C37 H37B 110.0 . .
C38 C37 H37B 110.0 . .
H37A C37 H37B 108.3 . .
O21 C38 C37 109.8(4) . .
O21 C38 H38A 109.7 . .
C37 C38 H38A 109.7 . .
O21 C38 H38B 109.7 . .
C37 C38 H38B 109.7 . .
H38A C38 H38B 108.2 . .
O21 C39 C40 109.6(4) . .
O21 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
O21 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
O22 C40 C39 109.3(4) . .
O22 C40 H40A 109.8 . .
C39 C40 H40A 109.8 . .
O22 C40 H40B 109.8 . .
C39 C40 H40B 109.8 . .
H40A C40 H40B 108.3 . .
O22 C41 C42 110.0(4) . .
O22 C41 H41A 109.7 . .
C42 C41 H41A 109.7 . .
O22 C41 H41B 109.7 . .
C42 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
O23 C42 C41 112.7(4) . .
O23 C42 H42A 109.0 . .
C41 C42 H42A 109.0 . .
O23 C42 H42B 109.0 . .
C41 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
O23 C43 C44 105.9(4) . .
O23 C43 H43A 110.5 . .
C44 C43 H43A 110.5 . .
O23 C43 H43B 110.5 . .
C44 C43 H43B 110.5 . .
H43A C43 H43B 108.7 . .
O24 C44 C43 109.6(4) . .
O24 C44 H44A 109.8 . .
C43 C44 H44A 109.8 . .
O24 C44 H44B 109.8 . .
C43 C44 H44B 109.8 . .
H44A C44 H44B 108.2 . .
P2 N1 P1 120.7(2) . .
P2 N2 P3 120.3(3) . .
P3 N3 P1 122.4(3) . .
C3 N4 P1 116.6(3) . .
C3 N4 H4N 111(4) . .
P1 N4 H4N 119(4) . .
P5 N5 P4 122.2(3) . .
P6 N6 P5 120.5(3) . .
P6 N7 P4 121.4(3) . .
C14 N8 P4 118.1(5) . .
C14 N8 H8N 103(3) . .
P4 N8 H8N 123(4) . .
P8 N9 P7 123.6(3) . .
P8 N10 P9 120.8(3) . .
P9 N11 P7 122.1(3) . .
C25 O13 P7 117.2(3) . .
P11 N13 P10 122.0(3) . .
P12 N14 P11 120.8(2) . .
P12 N15 P10 124.1(3) . .
C34 O19 P10 120.1(3) . .
C1 O1 P1 115.7(3) . .
C4 O2 P2 120.3(3) . .
C5 O3 C6 111.7(4) . .
C7 O4 C8 113.1(4) . .
C10 O5 C9 113.6(4) . .
C11 O6 P3 122.2(3) . .
C12 O7 P4 115.8(4) . .
C15 O8 P6 120.9(3) . .
C16 O9 C17 112.0(4) . .
C18 O10 C19 111.6(4) . .
C21 O11 C20 114.0(4) . .
C22 O12 P5 121.4(3) . .
C23 N12 P7 119.6(4) . .
C23 N12 H12N 113(3) . .
P7 N12 H12N 120(3) . .
C26 O14 P8 122.2(3) . .
C27 O15 C28 113.8(4) . .
C30 O16 C29 110.9(4) . .
C31 O17 C32 111.9(4) . .
C33 O18 P9 120.6(3) . .
C36 N16 P10 120.5(4) . .
C36 N16 H16N 109(5) . .
P10 N16 H16N 126(5) . .
C37 O20 P11 121.7(3) . .
C38 O21 C39 111.6(4) . .
C40 O22 C41 113.1(4) . .
C43 O23 C42 114.8(4) . .
C44 O24 P12 120.4(3) . .
N3 P1 O1 108.0(2) . .
N3 P1 N1 116.8(2) . .
O1 P1 N1 105.6(2) . .
N3 P1 N4 109.5(2) . .
O1 P1 N4 106.3(2) . .
N1 P1 N4 109.9(2) . .
O2 P2 N2 112.0(2) . .
O2 P2 N1 106.6(2) . .
N2 P2 N1 118.6(2) . .
O2 P2 Cl1 102.23(13) . .
N2 P2 Cl1 107.60(17) . .
N1 P2 Cl1 108.55(16) . .
O6 P3 N3 107.2(2) . .
O6 P3 N2 111.1(2) . .
N3 P3 N2 118.3(2) . .
O6 P3 Cl2 102.79(15) . .
N3 P3 Cl2 110.1(2) . .
N2 P3 Cl2 106.37(17) . .
O7 P4 N8 107.6(3) . .
O7 P4 N5 107.5(3) . .
N8 P4 N5 109.0(3) . .
O7 P4 N7 105.4(2) . .
N8 P4 N7 109.7(3) . .
N5 P4 N7 117.2(2) . .
O12 P5 N5 107.6(2) . .
O12 P5 N6 111.5(2) . .
N5 P5 N6 118.3(3) . .
O12 P5 Cl3 101.83(16) . .
N5 P5 Cl3 110.3(2) . .
N6 P5 Cl3 106.12(19) . .
O8 P6 N7 107.8(2) . .
O8 P6 N6 112.0(2) . .
N7 P6 N6 118.2(2) . .
O8 P6 Cl4 101.96(14) . .
N7 P6 Cl4 108.47(18) . .
N6 P6 Cl4 107.10(19) . .
O13 P7 N11 106.8(2) . .
O13 P7 N9 106.8(2) . .
N11 P7 N9 116.0(2) . .
O13 P7 N12 106.6(2) . .
N11 P7 N12 109.1(2) . .
N9 P7 N12 111.0(3) . .
N9 P8 O14 111.7(2) . .
N9 P8 N10 117.3(2) . .
O14 P8 N10 109.4(2) . .
N9 P8 Cl5 109.96(18) . .
O14 P8 Cl5 97.36(14) . .
N10 P8 Cl5 109.31(17) . .
O18 P9 N11 107.1(2) . .
O18 P9 N10 112.0(2) . .
N11 P9 N10 118.3(2) . .
O18 P9 Cl6 101.72(14) . .
N11 P9 Cl6 108.18(16) . .
N10 P9 Cl6 108.14(16) . .
O19 P10 N16 105.9(2) . .
O19 P10 N13 106.2(2) . .
N16 P10 N13 109.8(2) . .
O19 P10 N15 108.2(2) . .
N16 P10 N15 111.5(2) . .
N13 P10 N15 114.8(2) . .
O20 P11 N13 107.1(2) . .
O20 P11 N14 111.7(2) . .
N13 P11 N14 118.5(2) . .
O20 P11 Cl7 102.18(14) . .
N13 P11 Cl7 108.42(17) . .
N14 P11 Cl7 107.68(16) . .
N15 P12 N14 117.2(2) . .
N15 P12 O24 112.3(2) . .
N14 P12 O24 109.9(2) . .
N15 P12 Cl8 110.38(18) . .
N14 P12 Cl8 108.86(16) . .
O24 P12 Cl8 96.12(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.478(6) .
C1 C2 1.499(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.495(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N4 1.471(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.461(5) .
C4 C5 1.483(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 O3 1.414(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 O3 1.421(6) .
C6 C7 1.498(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O4 1.408(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O4 1.416(6) .
C8 C9 1.494(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 O5 1.434(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 O5 1.404(6) .
C10 C11 1.487(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 O6 1.442(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.449(19) .
C12 O7 1.504(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.434(12) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N8 1.480(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 O8 1.465(5) .
C15 C16 1.476(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 O9 1.425(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 O9 1.439(6) .
C17 C18 1.485(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 O10 1.421(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O10 1.424(6) .
C19 C20 1.512(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O11 1.427(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 O11 1.413(6) .
C21 C22 1.466(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 O12 1.436(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N12 1.476(7) .
C23 C24 1.508(8) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.510(8) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 O13 1.453(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 O14 1.439(5) .
C26 C27 1.518(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O15 1.414(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 O15 1.424(6) .
C28 C29 1.482(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O16 1.437(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 O16 1.426(6) .
C30 C31 1.496(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 O17 1.425(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 O17 1.425(6) .
C32 C33 1.493(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O18 1.457(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 O19 1.454(6) .
C34 C35 1.480(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.518(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N16 1.464(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 O20 1.456(5) .
C37 C38 1.489(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 O21 1.397(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 O21 1.427(6) .
C39 C40 1.496(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 O22 1.411(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 O22 1.431(6) .
C41 C42 1.478(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 O23 1.428(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 O23 1.410(5) .
C43 C44 1.492(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O24 1.455(5) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
N1 P2 1.575(4) .
N1 P1 1.607(4) .
N2 P2 1.567(4) .
N2 P3 1.584(4) .
N3 P3 1.565(4) .
N3 P1 1.574(4) .
N4 P1 1.633(4) .
N4 H4N 0.88(6) .
N5 P5 1.560(5) .
N5 P4 1.586(5) .
N6 P6 1.574(4) .
N6 P5 1.579(4) .
N7 P6 1.572(4) .
N7 P4 1.593(4) .
N8 P4 1.577(5) .
N8 H8N 0.76(4) .
N9 P8 1.564(4) .
N9 P7 1.597(4) .
N10 P8 1.583(4) .
N10 P9 1.583(4) .
N11 P9 1.579(4) .
N11 P7 1.588(4) .
O13 P7 1.578(3) .
N13 P11 1.564(4) .
N13 P10 1.605(4) .
N14 P12 1.565(4) .
N14 P11 1.585(4) .
N15 P12 1.558(4) .
N15 P10 1.607(4) .
O19 P10 1.572(3) .
O1 P1 1.585(3) .
O2 P2 1.555(4) .
O6 P3 1.565(4) .
O7 P4 1.549(4) .
O8 P6 1.553(4) .
O12 P5 1.559(4) .
N12 P7 1.610(5) .
N12 H12N 0.75(4) .
O14 P8 1.573(3) .
O18 P9 1.550(4) .
N16 P10 1.599(5) .
N16 H16N 0.70(5) .
O20 P11 1.557(4) .
O24 P12 1.570(3) .
P2 Cl1 2.0307(17) .
P3 Cl2 2.0321(19) .
P5 Cl3 2.041(2) .
P6 Cl4 2.0328(19) .
P8 Cl5 2.0088(18) .
P9 Cl6 2.0345(18) .
P11 Cl7 2.0261(18) .
P12 Cl8 2.0162(17) .
