#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/43/1514377.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_1514377
loop_
_publ_author_name
'Furuyama, Taniyuki'
'Yoshida, Takuya'
'Hashizume, Daisuke'
'Kobayashi, Nagao'
_publ_section_title
;
 Phosphorus(v) tetraazaporphyrins: porphyrinoids showing an exceptionally
 strong CT band between the Soret and Q bands
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2466
_journal_paper_doi               10.1039/c4sc00569d
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C98 H110 N8 O2 P, Cl O4, 6(C2 H4 Cl2)'
_chemical_formula_sum            'C110 H134 Cl13 N8 O6 P'
_chemical_formula_weight         2156.06
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.9416(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.4252(18)
_cell_length_b                   8.3330(4)
_cell_length_c                   36.214(2)
_cell_measurement_reflns_used    99452
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.354
_cell_measurement_theta_min      1.895
_cell_volume                     11977.0(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SV
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            94546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.354
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       needle
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         10853
_refine_ls_number_restraints     1900
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1492P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6078
_reflns_number_total             10853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc00569d2.cif
_cod_data_source_block           PTAPClO4
_cod_depositor_comments          'Adding full bibliography for 1514377.cif.'
_cod_original_cell_volume        11976.9(11)
_cod_database_code               1514377
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.5000 0.22092(13) 0.2500 0.0350(3) Uani 1 2 d S T P . .
O1 O 0.5000 0.4162(3) 0.2500 0.0435(7) Uani 1 2 d S T P . .
O2 O 0.5000 0.0252(3) 0.2500 0.0411(7) Uani 1 2 d S T P . .
N1 N 0.48872(5) 0.2210(3) 0.29377(6) 0.0362(5) Uani 1 1 d . . . . .
N2 N 0.54248(6) 0.2724(3) 0.34860(6) 0.0412(6) Uani 1 1 d . . . . .
N3 N 0.54494(5) 0.2205(3) 0.28422(6) 0.0360(6) Uani 1 1 d . . . . .
N4 N 0.57117(5) 0.1681(3) 0.23812(6) 0.0373(6) Uani 1 1 d . . . . .
C1 C 0.45764(7) 0.1877(3) 0.29377(7) 0.0374(7) Uani 1 1 d . . . . .
C2 C 0.45892(7) 0.1937(3) 0.33454(7) 0.0382(7) Uani 1 1 d . . . . .
C3 C 0.49132(7) 0.2377(3) 0.35906(7) 0.0400(7) Uani 1 1 d . . . . .
C4 C 0.50970(7) 0.2518(3) 0.33382(7) 0.0385(7) Uani 1 1 d . . . . .
C5 C 0.55904(7) 0.2541(3) 0.32514(7) 0.0392(7) Uani 1 1 d . . . . .
C6 C 0.59528(7) 0.2459(4) 0.34132(8) 0.0429(7) Uani 1 1 d . . . . .
C7 C 0.60352(7) 0.1998(3) 0.30999(7) 0.0393(7) Uani 1 1 d . . . . .
C8 C 0.57205(7) 0.1889(3) 0.27464(7) 0.0374(7) Uani 1 1 d . . . . .
C9 C 0.42931(7) 0.1642(4) 0.34366(7) 0.0407(7) Uani 1 1 d . . . . .
C10 C 0.40687(7) 0.0410(4) 0.32533(8) 0.0460(8) Uani 1 1 d . . . . .
H10 H 0.4111 -0.0287 0.3071 0.055 Uiso 1 1 calc R U . . .
C11 C 0.37872(7) 0.0179(4) 0.33294(8) 0.0499(8) Uani 1 1 d . . . . .
H11 H 0.3638 -0.0675 0.3198 0.060 Uiso 1 1 calc R U . . .
C12 C 0.37129(7) 0.1159(4) 0.35941(8) 0.0476(8) Uani 1 1 d . . . . .
C13 C 0.39411(8) 0.2367(4) 0.37800(8) 0.0545(9) Uani 1 1 d . . . . .
H13 H 0.3901 0.3049 0.3966 0.065 Uiso 1 1 calc R U . . .
C14 C 0.42257(7) 0.2622(4) 0.37057(8) 0.0489(8) Uani 1 1 d . . . . .
H14 H 0.4376 0.3470 0.3839 0.059 Uiso 1 1 calc R U . . .
C15 C 0.33871(8) 0.0934(5) 0.36558(9) 0.0618(10) Uani 1 1 d . . . . .
C16 C 0.33576(10) -0.0794(6) 0.37716(14) 0.1025(16) Uani 1 1 d . . . . .
H16A H 0.3378 -0.1517 0.3570 0.154 Uiso 1 1 calc R U . . .
H16B H 0.3138 -0.0954 0.3783 0.154 Uiso 1 1 calc R U . . .
H16C H 0.3537 -0.1024 0.4037 0.154 Uiso 1 1 calc R U . . .
C17 C 0.33703(12) 0.2077(7) 0.39807(15) 0.132(2) Uani 1 1 d . . . . .
H17A H 0.3558 0.1847 0.4240 0.198 Uiso 1 1 calc R U . . .
H17B H 0.3156 0.1922 0.4007 0.198 Uiso 1 1 calc R U . . .
H17C H 0.3386 0.3189 0.3902 0.198 Uiso 1 1 calc R U . . .
C18 C 0.30867(8) 0.1296(6) 0.32559(11) 0.0858(13) Uani 1 1 d . . . . .
H18A H 0.3094 0.2424 0.3183 0.129 Uiso 1 1 calc R U . . .
H18B H 0.2876 0.1090 0.3287 0.129 Uiso 1 1 calc R U . . .
H18C H 0.3098 0.0606 0.3043 0.129 Uiso 1 1 calc R U . . .
C19 C 0.50704(7) 0.2577(4) 0.40347(7) 0.0421(7) Uani 1 1 d . . . . .
C20 C 0.49785(8) 0.1563(4) 0.42804(8) 0.0563(9) Uani 1 1 d . . . . .
H20 H 0.4812 0.0760 0.4161 0.068 Uiso 1 1 calc R U . . .
C21 C 0.51285(8) 0.1723(4) 0.46957(8) 0.0623(10) Uani 1 1 d . . . . .
H21 H 0.5062 0.1023 0.4857 0.075 Uiso 1 1 calc R U . . .
C22 C 0.53748(7) 0.2880(4) 0.48860(8) 0.0480(8) Uani 1 1 d . . . . .
C23 C 0.54614(7) 0.3869(4) 0.46409(8) 0.0463(8) Uani 1 1 d . . . . .
H23 H 0.5627 0.4673 0.4761 0.056 Uiso 1 1 calc R U . . .
C24 C 0.53138(7) 0.3734(4) 0.42212(8) 0.0443(7) Uani 1 1 d . . . . .
H24 H 0.5381 0.4441 0.4061 0.053 Uiso 1 1 calc R U . . .
C25 C 0.55323(8) 0.2981(4) 0.53501(8) 0.0571(9) Uani 1 1 d . . . . .
C26 C 0.56831(9) 0.1331(5) 0.55279(9) 0.0745(11) Uani 1 1 d . . . . .
H26A H 0.5858 0.1038 0.5434 0.112 Uiso 1 1 calc R U . . .
H26B H 0.5505 0.0518 0.5439 0.112 Uiso 1 1 calc R U . . .
H26C H 0.5783 0.1393 0.5824 0.112 Uiso 1 1 calc R U . . .
C27 C 0.52544(10) 0.3394(6) 0.54967(10) 0.0960(15) Uani 1 1 d . . . . .
H27A H 0.5351 0.3419 0.5793 0.144 Uiso 1 1 calc R U . . .
H27B H 0.5077 0.2578 0.5400 0.144 Uiso 1 1 calc R U . . .
H27C H 0.5159 0.4447 0.5391 0.144 Uiso 1 1 calc R U . . .
C28 C 0.58063(10) 0.4211(5) 0.55064(9) 0.0884(13) Uani 1 1 d . . . . .
H28A H 0.5719 0.5254 0.5383 0.133 Uiso 1 1 calc R U . . .
H28B H 0.5994 0.3893 0.5437 0.133 Uiso 1 1 calc R U . . .
H28C H 0.5886 0.4292 0.5801 0.133 Uiso 1 1 calc R U . . .
C29A C 0.6177(2) 0.2898(13) 0.38419(15) 0.041(2) Uani 0.637(9) 1 d G U P A 1
C30A C 0.61139(19) 0.4230(11) 0.4032(2) 0.050(2) Uani 0.637(9) 1 d G U P A 1
H30A H 0.5928 0.4913 0.3889 0.059 Uiso 0.637(9) 1 calc R U P A 1
C31A C 0.63226(18) 0.4562(9) 0.44325(19) 0.061(2) Uani 0.637(9) 1 d G U P A 1
H31A H 0.6280 0.5472 0.4563 0.073 Uiso 0.637(9) 1 calc R U P A 1
C32A C 0.65939(16) 0.3562(8) 0.46423(12) 0.064(2) Uani 0.637(9) 1 d DG U P A 1
C33A C 0.66565(19) 0.2231(9) 0.44519(19) 0.064(3) Uani 0.637(9) 1 d G U P A 1
H33A H 0.6842 0.1548 0.4595 0.077 Uiso 0.637(9) 1 calc R U P A 1
C34A C 0.6448(3) 0.1899(11) 0.4052(2) 0.051(2) Uani 0.637(9) 1 d G U P A 1
H34A H 0.6491 0.0989 0.3922 0.061 Uiso 0.637(9) 1 calc R U P A 1
C35A C 0.68188(11) 0.3757(8) 0.51049(16) 0.105(3) Uani 0.637(9) 1 d D U P A 1
C36A C 0.6734(2) 0.2459(14) 0.53383(19) 0.173(7) Uani 0.637(9) 1 d D U P A 1
H36A H 0.6741 0.1412 0.5219 0.260 Uiso 0.637(9) 1 calc R U P A 1
H36B H 0.6508 0.2644 0.5328 0.260 Uiso 0.637(9) 1 calc R U P A 1
H36C H 0.6899 0.2477 0.5620 0.260 Uiso 0.637(9) 1 calc R U P A 1
C37A C 0.6756(2) 0.5372(13) 0.5248(2) 0.174(6) Uani 0.637(9) 1 d D U P A 1
H37A H 0.6877 0.5440 0.5542 0.262 Uiso 0.637(9) 1 calc R U P A 1
H37B H 0.6514 0.5508 0.5174 0.262 Uiso 0.637(9) 1 calc R U P A 1
H37C H 0.6836 0.6219 0.5121 0.262 Uiso 0.637(9) 1 calc R U P A 1
C38A C 0.71853(14) 0.3626(10) 0.5179(2) 0.092(3) Uani 0.637(9) 1 d D U P A 1
H38A H 0.7236 0.4401 0.5008 0.138 Uiso 0.637(9) 1 calc R U P A 1
H38B H 0.7232 0.2538 0.5113 0.138 Uiso 0.637(9) 1 calc R U P A 1
H38C H 0.7325 0.3854 0.5464 0.138 Uiso 0.637(9) 1 calc R U P A 1
C29B C 0.6167(5) 0.246(2) 0.3851(3) 0.044(4) Uani 0.363(9) 1 d G U P A 2
C30B C 0.6118(3) 0.370(2) 0.4077(4) 0.052(4) Uani 0.363(9) 1 d G U P A 2
H30B H 0.5939 0.4444 0.3953 0.063 Uiso 0.363(9) 1 calc R U P A 2
C31B C 0.6330(3) 0.3862(15) 0.4483(3) 0.060(4) Uani 0.363(9) 1 d G U P A 2
H31B H 0.6297 0.4712 0.4638 0.072 Uiso 0.363(9) 1 calc R U P A 2
C32B C 0.6592(3) 0.2776(15) 0.4663(2) 0.073(4) Uani 0.363(9) 1 d DG U P A 2
C33B C 0.6641(4) 0.1532(17) 0.4437(4) 0.068(4) Uani 0.363(9) 1 d G U P A 2
H33B H 0.6820 0.0790 0.4561 0.081 Uiso 0.363(9) 1 calc R U P A 2
C34B C 0.6429(5) 0.137(2) 0.4031(4) 0.055(4) Uani 0.363(9) 1 d G U P A 2
H34B H 0.6462 0.0523 0.3877 0.066 Uiso 0.363(9) 1 calc R U P A 2
C35B C 0.6842(2) 0.3071(12) 0.5113(3) 0.118(5) Uani 0.363(9) 1 d D U P A 2
C36B C 0.7011(5) 0.1517(16) 0.5300(3) 0.222(12) Uani 0.363(9) 1 d D U P A 2
H36D H 0.7138 0.1105 0.5149 0.334 Uiso 0.363(9) 1 calc R U P A 2
H36E H 0.6840 0.0731 0.5289 0.334 Uiso 0.363(9) 1 calc R U P A 2
H36F H 0.7166 0.1703 0.5582 0.334 Uiso 0.363(9) 1 calc R U P A 2
C37B C 0.6653(4) 0.371(3) 0.5350(4) 0.131(8) Uani 0.363(9) 1 d D U P A 2
H37D H 0.6758 0.3316 0.5628 0.196 Uiso 0.363(9) 1 calc R U P A 2
H37E H 0.6418 0.3350 0.5225 0.196 Uiso 0.363(9) 1 calc R U P A 2
H37F H 0.6659 0.4888 0.5350 0.196 Uiso 0.363(9) 1 calc R U P A 2
C38B C 0.7107(4) 0.427(2) 0.5128(5) 0.198(12) Uani 0.363(9) 1 d D U P A 2
H38D H 0.7253 0.4509 0.5410 0.298 Uiso 0.363(9) 1 calc R U P A 2
H38E H 0.6997 0.5260 0.4991 0.298 Uiso 0.363(9) 1 calc R U P A 2
H38F H 0.7242 0.3824 0.4992 0.298 Uiso 0.363(9) 1 calc R U P A 2
C39 C 0.63694(7) 0.1739(4) 0.30961(7) 0.0395(7) Uani 1 1 d . . . . .
C40 C 0.66372(7) 0.2751(4) 0.33162(8) 0.0477(8) Uani 1 1 d . . . . .
H40 H 0.6602 0.3622 0.3464 0.057 Uiso 1 1 calc R U . . .
C41 C 0.69538(7) 0.2495(4) 0.33209(8) 0.0518(8) Uani 1 1 d . . . . .
H41 H 0.7133 0.3198 0.3473 0.062 Uiso 1 1 calc R U . . .
C42 C 0.70181(7) 0.1230(4) 0.31079(8) 0.0477(8) Uani 1 1 d . . . . .
C43 C 0.67491(7) 0.0250(4) 0.28864(8) 0.0498(8) Uani 1 1 d . . . . .
H43 H 0.6783 -0.0612 0.2736 0.060 Uiso 1 1 calc R U . . .
C44 C 0.64275(7) 0.0496(4) 0.28789(8) 0.0466(7) Uani 1 1 d . . . . .
H44 H 0.6248 -0.0196 0.2723 0.056 Uiso 1 1 calc R U . . .
C45 C 0.73724(7) 0.1020(4) 0.31232(8) 0.0571(9) Uani 1 1 d . . . . .
C46 C 0.74620(9) 0.2464(5) 0.29312(11) 0.0741(11) Uani 1 1 d . . . . .
H46A H 0.7691 0.2340 0.2947 0.111 Uiso 1 1 calc R U . . .
H46B H 0.7449 0.3440 0.3075 0.111 Uiso 1 1 calc R U . . .
H46C H 0.7303 0.2545 0.2647 0.111 Uiso 1 1 calc R U . . .
C47 C 0.74002(8) -0.0510(5) 0.28996(10) 0.0784(12) Uani 1 1 d . . . . .
H47A H 0.7636 -0.0689 0.2947 0.118 Uiso 1 1 calc R U . . .
H47B H 0.7265 -0.0383 0.2609 0.118 Uiso 1 1 calc R U . . .
H47C H 0.7317 -0.1432 0.3001 0.118 Uiso 1 1 calc R U . . .
C48 C 0.76281(8) 0.0893(5) 0.35668(9) 0.0732(11) Uani 1 1 d . . . . .
H48A H 0.7574 -0.0043 0.3693 0.110 Uiso 1 1 calc R U . . .
H48B H 0.7617 0.1866 0.3713 0.110 Uiso 1 1 calc R U . . .
H48C H 0.7856 0.0776 0.3576 0.110 Uiso 1 1 calc R U . . .
C49 C 0.47902(17) 0.5213(8) 0.2599(2) 0.0613(18) Uani 0.5 1 d . . P . .
H49A H 0.4863 0.5241 0.2893 0.092 Uiso 0.5 1 calc R U P . .
H49B H 0.4557 0.4834 0.2473 0.092 Uiso 0.5 1 calc R U P . .
H49C H 0.4805 0.6294 0.2501 0.092 Uiso 0.5 1 calc R U P . .
C50 C 0.51108(15) -0.0833(7) 0.28188(17) 0.0502(15) Uani 0.5 1 d . . P . .
H50A H 0.4922 -0.1135 0.2887 0.075 Uiso 0.5 1 calc R U P . .
H50B H 0.5289 -0.0338 0.3054 0.075 Uiso 0.5 1 calc R U P . .
H50C H 0.5200 -0.1793 0.2740 0.075 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.59258(4) -0.2863(2) 0.31151(6) 0.0692(5) Uani 0.5 1 d D . P . .
O3A O 0.60547(12) -0.1742(5) 0.34340(13) 0.0863(18) Uani 0.472(3) 1 d D U P B
17
O4A O 0.61835(10) -0.3906(5) 0.31219(14) 0.0841(18) Uani 0.472(3) 1 d D U P B
17
O5A O 0.56658(10) -0.3769(5) 0.31568(15) 0.096(2) Uani 0.472(3) 1 d D U P B 17
O6A O 0.57915(10) -0.2026(5) 0.27412(12) 0.0867(19) Uani 0.472(3) 1 d D U P B
17
O3B O 0.6190(8) -0.384(4) 0.3380(11) 0.083(8) Uani 0.028(3) 1 d D U P B 18
O4B O 0.5731(9) -0.375(5) 0.2765(8) 0.089(5) Uani 0.028(3) 1 d D U P B 18
O5B O 0.5719(9) -0.236(6) 0.3311(12) 0.090(6) Uani 0.028(3) 1 d D U P B 18
O6B O 0.6064(10) -0.150(4) 0.3004(13) 0.093(5) Uani 0.028(3) 1 d D U P B 18
Cl2A Cl 0.53561(7) -0.1821(3) 0.39110(9) 0.1009(9) Uani 0.515(3) 1 d D U P C 8
Cl3A Cl 0.59306(13) -0.1720(3) 0.48617(7) 0.1367(16) Uani 0.515(3) 1 d D U P C
8
C51A C 0.57474(13) -0.0850(9) 0.40863(12) 0.091(3) Uani 0.515(3) 1 d D U P C 8
H51A H 0.5920 -0.1618 0.4082 0.110 Uiso 0.515(3) 1 calc R U P C 8
H51B H 0.5736 0.0041 0.3900 0.110 Uiso 0.515(3) 1 calc R U P C 8
C52A C 0.58517(17) -0.0209(6) 0.44965(13) 0.072(2) Uani 0.515(3) 1 d D U P C 8
H52A H 0.5673 0.0508 0.4505 0.087 Uiso 0.515(3) 1 calc R U P C 8
H52B H 0.6058 0.0441 0.4564 0.087 Uiso 0.515(3) 1 calc R U P C 8
Cl2B Cl 0.5545(5) -0.2141(18) 0.4192(5) 0.142(6) Uani 0.121(3) 1 d D U P D 9
Cl3B Cl 0.6412(5) -0.100(3) 0.4860(7) 0.166(7) Uani 0.121(3) 1 d D U P D 9
C51B C 0.5738(5) -0.067(3) 0.4564(8) 0.096(7) Uani 0.121(3) 1 d D U P D 9
H51C H 0.5575 0.0206 0.4532 0.115 Uiso 0.121(3) 1 calc R U P D 9
H51D H 0.5798 -0.1153 0.4834 0.115 Uiso 0.121(3) 1 calc R U P D 9
C52B C 0.6042(5) 0.000(3) 0.4543(9) 0.120(7) Uani 0.121(3) 1 d D U P D 9
H52C H 0.6060 0.1150 0.4621 0.144 Uiso 0.121(3) 1 calc R U P D 9
H52D H 0.6021 -0.0057 0.4260 0.144 Uiso 0.121(3) 1 calc R U P D 9
Cl2D Cl 0.5421(4) -0.305(2) 0.3389(4) 0.270(8) Uani 0.186(2) 1 d D U P E 11
Cl3D Cl 0.4662(5) -0.3364(19) 0.3266(6) 0.378(14) Uani 0.186(2) 1 d D U P E 11
C51D C 0.5212(5) -0.1482(19) 0.3519(8) 0.150(8) Uani 0.186(2) 1 d D U P E 11
H51G H 0.5378 -0.0880 0.3750 0.181 Uiso 0.186(2) 1 calc R U P E 11
H51H H 0.5117 -0.0732 0.3288 0.181 Uiso 0.186(2) 1 calc R U P E 11
C52D C 0.4941(5) -0.205(3) 0.3628(6) 0.178(11) Uani 0.186(2) 1 d D U P E 11
H52G H 0.4813 -0.1119 0.3660 0.213 Uiso 0.186(2) 1 calc R U P E 11
H52H H 0.5041 -0.2613 0.3891 0.213 Uiso 0.186(2) 1 calc R U P E 11
Cl2E Cl 0.5619(4) -0.1919(17) 0.4851(5) 0.103(5) Uani 0.090(3) 1 d D U P F 12
Cl3E Cl 0.6105(6) 0.000(3) 0.4756(8) 0.177(8) Uani 0.090(3) 1 d D U P F 12
C51E C 0.5602(16) -0.204(8) 0.4356(9) 0.110(8) Uani 0.090(3) 1 d D U P F 12
H51I H 0.5652 -0.3152 0.4303 0.132 Uiso 0.090(3) 1 calc R U P F 12
H51J H 0.5371 -0.1776 0.4160 0.132 Uiso 0.090(3) 1 calc R U P F 12
C52E C 0.5843(11) -0.093(6) 0.4299(7) 0.101(7) Uani 0.090(3) 1 d D U P F 12
H52I H 0.5718 -0.0103 0.4099 0.121 Uiso 0.090(3) 1 calc R U P F 12
H52J H 0.5984 -0.1537 0.4190 0.121 Uiso 0.090(3) 1 calc R U P F 12
Cl2F Cl 0.5580(6) -0.227(2) 0.4480(9) 0.137(7) Uani 0.087(3) 1 d D U P G 13
Cl3F Cl 0.6221(6) -0.096(3) 0.4928(6) 0.120(6) Uani 0.087(3) 1 d D U P G 13
C51F C 0.5658(9) -0.053(5) 0.4255(10) 0.110(7) Uani 0.087(3) 1 d D U P G 13
H51K H 0.5675 -0.0823 0.3999 0.132 Uiso 0.087(3) 1 calc R U P G 13
H51L H 0.5466 0.0221 0.4190 0.132 Uiso 0.087(3) 1 calc R U P G 13
C52F C 0.5970(9) 0.028(4) 0.4522(16) 0.106(8) Uani 0.087(3) 1 d D U P G 13
H52K H 0.5912 0.1275 0.4630 0.128 Uiso 0.087(3) 1 calc R U P G 13
H52L H 0.6100 0.0591 0.4363 0.128 Uiso 0.087(3) 1 calc R U P G 13
Cl4A Cl 0.73928(6) -0.3568(3) 0.38212(10) 0.1262(11) Uani 0.547(3) 1 d D U P H
14
Cl5A Cl 0.71070(10) -0.2212(4) 0.44859(9) 0.1538(14) Uani 0.547(3) 1 d D U P H
14
C53A C 0.69849(13) -0.2818(13) 0.37087(14) 0.142(4) Uani 0.547(3) 1 d D U P H
14
H53A H 0.6985 -0.1640 0.3673 0.170 Uiso 0.547(3) 1 calc R U P H 14
H53B H 0.6826 -0.3288 0.3451 0.170 Uiso 0.547(3) 1 calc R U P H 14
C54A C 0.68692(12) -0.3188(11) 0.40273(16) 0.108(3) Uani 0.547(3) 1 d D U P H
14
H54A H 0.6883 -0.4362 0.4073 0.129 Uiso 0.547(3) 1 calc R U P H 14
H54B H 0.6630 -0.2867 0.3935 0.129 Uiso 0.547(3) 1 calc R U P H 14
Cl4B Cl 0.7371(4) -0.374(3) 0.4196(5) 0.433(11) Uani 0.296(3) 1 d D U P B 15
Cl5B Cl 0.6323(4) -0.275(2) 0.3491(5) 0.457(11) Uani 0.296(3) 1 d D U P B 15
C53B C 0.6999(4) -0.299(5) 0.3813(7) 0.201(10) Uani 0.296(3) 1 d D U P B 15
H53C H 0.7031 -0.1843 0.3770 0.241 Uiso 0.296(3) 1 calc R U P B 15
H53D H 0.6958 -0.3567 0.3557 0.241 Uiso 0.296(3) 1 calc R U P B 15
C54B C 0.6703(4) -0.317(5) 0.3906(5) 0.231(9) Uani 0.296(3) 1 d D U P B 15
H54C H 0.6726 -0.2445 0.4132 0.277 Uiso 0.296(3) 1 calc R U P B 15
H54D H 0.6696 -0.4287 0.3998 0.277 Uiso 0.296(3) 1 calc R U P B 15
Cl4C Cl 0.7060(5) -0.171(3) 0.4149(7) 0.260(8) Uani 0.156(2) 1 d D U P I 16
Cl5C Cl 0.6354(5) -0.173(2) 0.4678(7) 0.224(11) Uani 0.156(2) 1 d D U P I 16
C53C C 0.6730(7) -0.245(4) 0.4264(9) 0.211(12) Uani 0.156(2) 1 d D U P I 16
H53E H 0.6512 -0.2096 0.4053 0.253 Uiso 0.156(2) 1 calc R U P I 16
H53F H 0.6735 -0.3637 0.4261 0.253 Uiso 0.156(2) 1 calc R U P I 16
C54C C 0.6752(5) -0.191(6) 0.4659(6) 0.224(16) Uani 0.156(2) 1 d D U P I 16
H54E H 0.6866 -0.0853 0.4722 0.269 Uiso 0.156(2) 1 calc R U P I 16
H54F H 0.6891 -0.2678 0.4868 0.269 Uiso 0.156(2) 1 calc R U P I 16
Cl6A Cl 0.5918(2) 0.5983(10) 0.1956(3) 0.141(4) Uani 0.386(3) 1 d D U P J 3
Cl7A Cl 0.6732(2) 0.5907(12) 0.2211(3) 0.121(3) Uani 0.386(3) 1 d D U P J 3
C55A C 0.62049(19) 0.4788(14) 0.2346(3) 0.094(3) Uani 0.386(3) 1 d D U P J 3
H55A H 0.6286 0.5401 0.2602 0.113 Uiso 0.386(3) 1 calc R U P J 3
H55B H 0.6086 0.3823 0.2381 0.113 Uiso 0.386(3) 1 calc R U P J 3
C56A C 0.64943(19) 0.4284(9) 0.2265(4) 0.078(3) Uani 0.386(3) 1 d D U P J 3
H56A H 0.6413 0.3633 0.2015 0.094 Uiso 0.386(3) 1 calc R U P J 3
H56B H 0.6642 0.3594 0.2490 0.094 Uiso 0.386(3) 1 calc R U P J 3
Cl6B Cl 0.6049(3) 0.6288(8) 0.1707(2) 0.181(4) Uani 0.294(3) 1 d D U P K 4
Cl7B Cl 0.68245(19) 0.5880(10) 0.2500(3) 0.123(3) Uani 0.294(3) 1 d D U P K 4
C55B C 0.61590(19) 0.5257(19) 0.2168(3) 0.111(4) Uani 0.294(3) 1 d D U P K 4
H55C H 0.6158 0.6021 0.2376 0.134 Uiso 0.294(3) 1 calc R U P K 4
H55D H 0.5987 0.4424 0.2134 0.134 Uiso 0.294(3) 1 calc R U P K 4
C56B C 0.6491(2) 0.4495(11) 0.2307(4) 0.072(4) Uani 0.294(3) 1 d D U P K 4
H56C H 0.6508 0.3909 0.2078 0.087 Uiso 0.294(3) 1 calc R U P K 4
H56D H 0.6512 0.3702 0.2519 0.087 Uiso 0.294(3) 1 calc R U P K 4
Cl6C Cl 0.5925(3) 0.6233(16) 0.2080(5) 0.065(3) Uani 0.136(2) 1 d D U P L 5
Cl7C Cl 0.6488(2) 0.5794(10) 0.1721(2) 0.091(3) Uani 0.136(2) 1 d D U P L 5
C55C C 0.6329(4) 0.544(4) 0.2362(4) 0.113(5) Uani 0.136(2) 1 d D U P L 5
H55E H 0.6483 0.6330 0.2505 0.136 Uiso 0.136(2) 1 calc R U P L 5
H55F H 0.6317 0.4696 0.2568 0.136 Uiso 0.136(2) 1 calc R U P L 5
C56C C 0.6469(6) 0.459(2) 0.2111(6) 0.095(5) Uani 0.136(2) 1 d D U P L 5
H56E H 0.6328 0.3637 0.1990 0.114 Uiso 0.136(2) 1 calc R U P L 5
H56F H 0.6698 0.4213 0.2284 0.114 Uiso 0.136(2) 1 calc R U P L 5
Cl6D Cl 0.5983(6) 0.686(3) 0.2133(10) 0.164(8) Uani 0.094(3) 1 d D U P M 6
Cl7D Cl 0.6809(6) 0.623(4) 0.2285(9) 0.077(5) Uani 0.094(3) 1 d D U P M 6
C55D C 0.6205(6) 0.504(3) 0.2191(13) 0.105(5) Uani 0.094(3) 1 d D U P M 6
H55G H 0.6091 0.4201 0.2283 0.126 Uiso 0.094(3) 1 calc R U P M 6
H55H H 0.6198 0.4708 0.1925 0.126 Uiso 0.094(3) 1 calc R U P M 6
C56D C 0.6557(6) 0.517(4) 0.2480(10) 0.085(5) Uani 0.094(3) 1 d D U P M 6
H56G H 0.6650 0.4077 0.2558 0.103 Uiso 0.094(3) 1 calc R U P M 6
H56H H 0.6566 0.5718 0.2727 0.103 Uiso 0.094(3) 1 calc R U P M 6
Cl6E Cl 0.5654(4) 0.677(3) 0.2266(9) 0.206(9) Uani 0.090(2) 1 d D U P N 7
Cl7E Cl 0.6725(4) 0.6231(17) 0.2754(5) 0.117(5) Uani 0.090(2) 1 d D U P N 7
C55E C 0.6081(4) 0.699(5) 0.2597(13) 0.131(10) Uani 0.090(2) 1 d D U P N 7
H55I H 0.6164 0.8034 0.2546 0.157 Uiso 0.090(2) 1 calc R U P N 7
H55J H 0.6099 0.6991 0.2879 0.157 Uiso 0.090(2) 1 calc R U P N 7
C56E C 0.6295(4) 0.571(2) 0.2553(15) 0.108(5) Uani 0.090(2) 1 d D U P N 7
H56I H 0.6221 0.5452 0.2263 0.130 Uiso 0.090(2) 1 calc R U P N 7
H56J H 0.6266 0.4733 0.2691 0.130 Uiso 0.090(2) 1 calc R U P N 7
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 P1 O2 180.0 . .
O1 P1 N3 90.12(8) . .
O2 P1 N3 89.88(8) . .
O1 P1 N3 90.12(8) . 2_655
O2 P1 N3 89.88(8) . 2_655
N3 P1 N3 179.76(15) . 2_655
O1 P1 N1 89.97(8) . .
O2 P1 N1 90.03(8) . .
N3 P1 N1 90.01(9) . .
N3 P1 N1 89.99(9) 2_655 .
O1 P1 N1 89.98(8) . 2_655
O2 P1 N1 90.02(8) . 2_655
N3 P1 N1 89.99(9) . 2_655
N3 P1 N1 90.01(9) 2_655 2_655
N1 P1 N1 179.95(17) . 2_655
C49 O1 C49 103.3(6) . 2_655
C49 O1 P1 128.3(3) . .
C49 O1 P1 128.3(3) 2_655 .
C50 O2 C50 98.8(5) . 2_655
C50 O2 P1 130.6(3) . .
C50 O2 P1 130.6(3) 2_655 .
C1 N1 C4 105.4(2) . .
C1 N1 P1 127.10(17) . .
C4 N1 P1 127.51(18) . .
C4 N2 C5 120.3(2) . .
C8 N3 C5 104.8(2) . .
C8 N3 P1 127.66(16) . .
C5 N3 P1 127.51(17) . .
C8 N4 C1 119.4(2) . 2_655
N4 C1 N1 127.2(2) 2_655 .
N4 C1 C2 121.5(2) 2_655 .
N1 C1 C2 111.0(2) . .
C3 C2 C1 105.8(2) . .
C3 C2 C9 131.1(2) . .
C1 C2 C9 123.0(2) . .
C2 C3 C4 107.3(2) . .
C2 C3 C19 129.2(2) . .
C4 C3 C19 123.4(2) . .
N2 C4 N1 126.4(2) . .
N2 C4 C3 122.7(2) . .
N1 C4 C3 110.5(2) . .
N2 C5 N3 126.2(2) . .
N2 C5 C6 122.1(2) . .
N3 C5 C6 111.2(2) . .
C7 C6 C5 106.5(2) . .
C7 C6 C29B 128.6(9) . .
C5 C6 C29B 123.0(9) . .
C7 C6 C29A 130.1(5) . .
C5 C6 C29A 123.3(5) . .
C6 C7 C8 106.2(2) . .
C6 C7 C39 129.5(2) . .
C8 C7 C39 124.2(2) . .
N4 C8 N3 126.6(2) . .
N4 C8 C7 121.9(2) . .
N3 C8 C7 111.2(2) . .
C10 C9 C14 117.6(3) . .
C10 C9 C2 121.7(2) . .
C14 C9 C2 120.7(3) . .
C11 C10 C9 121.2(3) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 122.0(3) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C13 C12 C11 116.2(3) . .
C13 C12 C15 122.8(3) . .
C11 C12 C15 121.0(3) . .
C12 C13 C14 122.6(3) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C9 120.3(3) . .
C13 C14 H14 119.9 . .
C9 C14 H14 119.9 . .
C16 C15 C12 110.0(3) . .
C16 C15 C18 108.2(3) . .
C12 C15 C18 108.7(2) . .
C16 C15 C17 109.9(3) . .
C12 C15 C17 111.7(3) . .
C18 C15 C17 108.3(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C24 C19 C20 117.9(2) . .
C24 C19 C3 122.1(2) . .
C20 C19 C3 119.9(3) . .
C21 C20 C19 120.3(3) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C20 C21 C22 122.1(3) . .
C20 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C23 C22 C21 116.9(2) . .
C23 C22 C25 123.9(3) . .
C21 C22 C25 119.2(3) . .
C22 C23 C24 122.1(3) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C19 C24 C23 120.6(3) . .
C19 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C28 C25 C22 112.5(3) . .
C28 C25 C27 109.3(3) . .
C22 C25 C27 109.0(2) . .
C28 C25 C26 108.3(3) . .
C22 C25 C26 109.4(3) . .
C27 C25 C26 108.3(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30A C29A C34A 120.0 . .
C30A C29A C6 122.1(6) . .
C34A C29A C6 117.9(6) . .
C29A C30A C31A 120.0 . .
C29A C30A H30A 120.0 . .
C31A C30A H30A 120.0 . .
C32A C31A C30A 120.0 . .
C32A C31A H31A 120.0 . .
C30A C31A H31A 120.0 . .
C33A C32A C31A 120.0 . .
C33A C32A C35A 116.7(3) . .
C31A C32A C35A 123.0(4) . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C33A C34A C29A 120.0 . .
C33A C34A H34A 120.0 . .
C29A C34A H34A 120.0 . .
C37A C35A C38A 109.3(2) . .
C37A C35A C36A 109.2(2) . .
C38A C35A C36A 109.2(2) . .
C37A C35A C32A 109.8(2) . .
C38A C35A C32A 109.7(2) . .
C36A C35A C32A 109.7(2) . .
C35A C36A H36A 109.5 . .
C35A C36A H36B 109.5 . .
H36A C36A H36B 109.5 . .
C35A C36A H36C 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
C35A C37A H37A 109.5 . .
C35A C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
C35A C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
C35A C38A H38A 109.5 . .
C35A C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
C35A C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
C30B C29B C34B 120.0 . .
C30B C29B C6 116.8(12) . .
C34B C29B C6 122.9(12) . .
C29B C30B C31B 120.0 . .
C29B C30B H30B 120.0 . .
C31B C30B H30B 120.0 . .
C30B C31B C32B 120.0 . .
C30B C31B H31B 120.0 . .
C32B C31B H31B 120.0 . .
C33B C32B C31B 120.0 . .
C33B C32B C35B 121.4(7) . .
C31B C32B C35B 118.4(7) . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C34B C29B 120.0 . .
C33B C34B H34B 120.0 . .
C29B C34B H34B 120.0 . .
C38B C35B C36B 109.2(2) . .
C38B C35B C37B 109.2(2) . .
C36B C35B C37B 109.2(2) . .
C38B C35B C32B 109.7(2) . .
C36B C35B C32B 109.7(2) . .
C37B C35B C32B 109.7(2) . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
C35B C37B H37D 109.5 . .
C35B C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
C35B C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C35B C38B H38D 109.5 . .
C35B C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
C35B C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
C44 C39 C40 118.4(3) . .
C44 C39 C7 121.5(3) . .
C40 C39 C7 120.1(3) . .
C41 C40 C39 120.5(3) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C42 121.9(3) . .
C40 C41 H41 119.0 . .
C42 C41 H41 119.0 . .
C43 C42 C41 117.0(3) . .
C43 C42 C45 123.7(3) . .
C41 C42 C45 119.3(3) . .
C42 C43 C44 121.7(3) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C39 C44 C43 120.6(3) . .
C39 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C46 C45 C42 109.5(3) . .
C46 C45 C48 108.8(3) . .
C42 C45 C48 109.6(2) . .
C46 C45 C47 109.0(3) . .
C42 C45 C47 111.6(3) . .
C48 C45 C47 108.3(3) . .
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 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O1 C49 H49A 109.5 . .
O1 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O1 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
O2 C50 H50A 109.5 . .
O2 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O2 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O4A Cl1 O3A 110.2(2) . .
O5B Cl1 O4B 109.6(3) . .
O5B Cl1 O3B 109.5(3) . .
O4B Cl1 O3B 109.5(3) . .
O5B Cl1 O6B 109.4(3) . .
O4B Cl1 O6B 109.4(3) . .
O3B Cl1 O6B 109.4(3) . .
O4A Cl1 O5A 109.3(2) . .
O3A Cl1 O5A 109.5(2) . .
O4A Cl1 O6A 109.6(2) . .
O3A Cl1 O6A 109.1(2) . .
O5A Cl1 O6A 109.1(2) . .
C52A C51A Cl2A 113.0(3) . .
C52A C51A H51A 109.0 . .
Cl2A C51A H51A 109.0 . .
C52A C51A H51B 109.0 . .
Cl2A C51A H51B 109.0 . .
H51A C51A H51B 107.8 . .
C51A C52A Cl3A 112.8(3) . .
C51A C52A H52A 109.0 . .
Cl3A C52A H52A 109.0 . .
C51A C52A H52B 109.0 . .
Cl3A C52A H52B 109.0 . .
H52A C52A H52B 107.8 . .
C52B C51B Cl2B 112.7(4) . .
C52B C51B H51C 109.0 . .
Cl2B C51B H51C 109.0 . .
C52B C51B H51D 109.0 . .
Cl2B C51B H51D 109.0 . .
H51C C51B H51D 107.8 . .
C51B C52B Cl3B 112.7(4) . .
C51B C52B H52C 109.0 . .
Cl3B C52B H52C 109.0 . .
C51B C52B H52D 109.0 . .
Cl3B C52B H52D 109.0 . .
H52C C52B H52D 107.8 . .
C52D C51D Cl2D 112.9(4) . .
C52D C51D H51G 109.0 . .
Cl2D C51D H51G 109.0 . .
C52D C51D H51H 109.0 . .
Cl2D C51D H51H 109.0 . .
H51G C51D H51H 107.8 . .
C51D C52D Cl3D 112.8(4) . .
C51D C52D H52G 109.0 . .
Cl3D C52D H52G 109.0 . .
C51D C52D H52H 109.0 . .
Cl3D C52D H52H 109.0 . .
H52G C52D H52H 107.8 . .
C52E C51E Cl2E 111.6(4) . .
C52E C51E H51I 109.3 . .
Cl2E C51E H51I 109.3 . .
C52E C51E H51J 109.3 . .
Cl2E C51E H51J 109.3 . .
H51I C51E H51J 108.0 . .
C51E C52E Cl3E 111.7(4) . .
C51E C52E H52I 109.3 . .
Cl3E C52E H52I 109.3 . .
C51E C52E H52J 109.3 . .
Cl3E C52E H52J 109.3 . .
H52I C52E H52J 107.9 . .
C52F C51F Cl2F 111.8(4) . .
C52F C51F H51K 109.2 . .
Cl2F C51F H51K 109.2 . .
C52F C51F H51L 109.2 . .
Cl2F C51F H51L 109.2 . .
H51K C51F H51L 107.9 . .
C51F C52F Cl3F 111.8(4) . .
C51F C52F H52K 109.2 . .
Cl3F C52F H52K 109.2 . .
C51F C52F H52L 109.2 . .
Cl3F C52F H52L 109.2 . .
H52K C52F H52L 107.9 . .
C54A C53A Cl4A 112.1(3) . .
C54A C53A H53A 109.2 . .
Cl4A C53A H53A 109.2 . .
C54A C53A H53B 109.2 . .
Cl4A C53A H53B 109.2 . .
H53A C53A H53B 107.9 . .
C53A C54A Cl5A 112.8(3) . .
C53A C54A H54A 109.0 . .
Cl5A C54A H54A 109.0 . .
C53A C54A H54B 109.0 . .
Cl5A C54A H54B 109.0 . .
H54A C54A H54B 107.8 . .
Cl1 Cl5B C54B 164.1(16) . .
C54B C53B Cl4B 113.0(3) . .
C54B C53B H53C 109.0 . .
Cl4B C53B H53C 109.0 . .
C54B C53B H53D 109.0 . .
Cl4B C53B H53D 109.0 . .
H53C C53B H53D 107.8 . .
C53B C54B Cl5B 112.9(3) . .
C53B C54B H54C 109.0 . .
Cl5B C54B H54C 109.0 . .
C53B C54B H54D 109.0 . .
Cl5B C54B H54D 109.0 . .
H54C C54B H54D 107.8 . .
C54C C53C Cl4C 112.9(3) . .
C54C C53C H53E 109.0 . .
Cl4C C53C H53E 109.0 . .
C54C C53C H53F 109.0 . .
Cl4C C53C H53F 109.0 . .
H53E C53C H53F 107.8 . .
C53C C54C Cl5C 112.8(3) . .
C53C C54C H54E 109.0 . .
Cl5C C54C H54E 109.0 . .
C53C C54C H54F 109.0 . .
Cl5C C54C H54F 109.0 . .
H54E C54C H54F 107.8 . .
C56A C55A Cl6A 112.8(2) . .
C56A C55A H55A 109.0 . .
Cl6A C55A H55A 109.0 . .
C56A C55A H55B 109.0 . .
Cl6A C55A H55B 109.0 . .
H55A C55A H55B 107.8 . .
C55A C56A Cl7A 113.1(2) . .
C55A C56A H56A 109.0 . .
Cl7A C56A H56A 109.0 . .
C55A C56A H56B 109.0 . .
Cl7A C56A H56B 109.0 . .
H56A C56A H56B 107.8 . .
C56B C55B Cl6B 112.8(2) . .
C56B C55B H55C 109.0 . .
Cl6B C55B H55C 109.0 . .
C56B C55B H55D 109.0 . .
Cl6B C55B H55D 109.0 . .
H55C C55B H55D 107.8 . .
C55B C56B Cl7B 112.9(2) . .
C55B C56B H56C 109.0 . .
Cl7B C56B H56C 109.0 . .
C55B C56B H56D 109.0 . .
Cl7B C56B H56D 109.0 . .
H56C C56B H56D 107.8 . .
C56C C55C Cl6C 112.7(3) . .
C56C C55C H55E 109.0 . .
Cl6C C55C H55E 109.0 . .
C56C C55C H55F 109.0 . .
Cl6C C55C H55F 109.0 . .
H55E C55C H55F 107.8 . .
C55C C56C Cl7C 112.9(3) . .
C55C C56C H56E 109.0 . .
Cl7C C56C H56E 109.0 . .
C55C C56C H56F 109.0 . .
Cl7C C56C H56F 109.0 . .
H56E C56C H56F 107.8 . .
C56D C55D Cl6D 112.6(3) . .
C56D C55D H55G 109.1 . .
Cl6D C55D H55G 109.1 . .
C56D C55D H55H 109.1 . .
Cl6D C55D H55H 109.1 . .
H55G C55D H55H 107.8 . .
C55D C56D Cl7D 112.8(3) . .
C55D C56D H56G 109.0 . .
Cl7D C56D H56G 109.0 . .
C55D C56D H56H 109.0 . .
Cl7D C56D H56H 109.0 . .
H56G C56D H56H 107.8 . .
C56E C55E Cl6E 113.0(3) . .
C56E C55E Cl1 124(4) . 1_565
Cl6E C55E Cl1 89.1(15) . 1_565
C56E C55E H55I 109.0 . .
Cl6E C55E H55I 109.0 . .
Cl1 C55E H55I 111.3 1_565 .
C56E C55E H55J 109.0 . .
Cl6E C55E H55J 109.0 . .
Cl1 C55E H55J 20.4 1_565 .
H55I C55E H55J 107.8 . .
C55E C56E Cl7E 112.9(3) . .
C55E C56E H56I 109.0 . .
Cl7E C56E H56I 109.0 . .
C55E C56E H56J 109.0 . .
Cl7E C56E H56J 109.0 . .
H56I C56E H56J 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.628(3) .
P1 O2 1.631(3) .
P1 N3 1.839(2) .
P1 N3 1.839(2) 2_655
P1 N1 1.839(2) .
P1 N1 1.840(2) 2_655
O1 C49 1.412(6) .
O1 C49 1.412(6) 2_655
O2 C50 1.390(6) .
O2 C50 1.390(6) 2_655
N1 C1 1.378(3) .
N1 C4 1.388(3) .
N2 C4 1.313(3) .
N2 C5 1.326(3) .
N3 C8 1.381(3) .
N3 C5 1.383(3) .
N4 C8 1.319(3) .
N4 C1 1.324(3) 2_655
C1 N4 1.324(3) 2_655
C1 C2 1.456(3) .
C2 C3 1.374(4) .
C2 C9 1.473(4) .
C3 C4 1.442(4) .
C3 C19 1.480(3) .
C5 C6 1.441(4) .
C6 C7 1.375(4) .
C6 C29B 1.476(8) .
C6 C29A 1.505(5) .
C7 C8 1.448(4) .
C7 C39 1.473(4) .
C9 C10 1.385(4) .
C9 C14 1.390(4) .
C10 C11 1.371(4) .
C10 H10 0.9500 .
C11 C12 1.393(4) .
C11 H11 0.9500 .
C12 C13 1.381(4) .
C12 C15 1.531(4) .
C13 C14 1.384(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.519(5) .
C15 C18 1.535(4) .
C15 C17 1.538(5) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.387(4) .
C19 C20 1.398(4) .
C20 C21 1.382(4) .
C20 H20 0.9500 .
C21 C22 1.397(4) .
C21 H21 0.9500 .
C22 C23 1.371(4) .
C22 C25 1.538(4) .
C23 C24 1.394(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C28 1.497(5) .
C25 C27 1.542(5) .
C25 C26 1.546(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29A C30A 1.3900 .
C29A C34A 1.3900 .
C30A C31A 1.3900 .
C30A H30A 0.9500 .
C31A C32A 1.3900 .
C31A H31A 0.9500 .
C32A C33A 1.3900 .
C32A C35A 1.568(5) .
C33A C34A 1.3900 .
C33A H33A 0.9500 .
C34A H34A 0.9500 .
C35A C37A 1.506(4) .
C35A C38A 1.507(4) .
C35A C36A 1.507(4) .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C29B C30B 1.3900 .
C29B C34B 1.3900 .
C30B C31B 1.3900 .
C30B H30B 0.9500 .
C31B C32B 1.3900 .
C31B H31B 0.9500 .
C32B C33B 1.3900 .
C32B C35B 1.568(5) .
C33B C34B 1.3900 .
C33B H33B 0.9500 .
C34B H34B 0.9500 .
C35B C38B 1.507(4) .
C35B C36B 1.507(4) .
C35B C37B 1.507(4) .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C39 C44 1.384(4) .
C39 C40 1.396(4) .
C40 C41 1.384(4) .
C40 H40 0.9500 .
C41 C42 1.399(4) .
C41 H41 0.9500 .
C42 C43 1.384(4) .
C42 C45 1.527(4) .
C43 C44 1.401(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.517(5) .
C45 C48 1.542(4) .
C45 C47 1.542(5) .
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 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
Cl1 O4A 1.409(4) .
Cl1 O3A 1.412(4) .
Cl1 O5B 1.414(4) .
Cl1 O4B 1.414(4) .
Cl1 O3B 1.415(4) .
Cl1 O6B 1.415(4) .
Cl1 O5A 1.416(4) .
Cl1 O6A 1.421(4) .
Cl1 Cl5B 1.711(16) .
Cl1 C55E 2.24(4) 1_545
Cl2A C51A 1.752(4) .
Cl3A C52A 1.756(4) .
C51A C52A 1.467(4) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
Cl2B C51B 1.762(4) .
Cl3B C52B 1.762(4) .
C51B C52B 1.464(4) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
Cl2D C51D 1.757(4) .
Cl3D C52D 1.758(4) .
C51D C52D 1.464(4) .
C51D H51G 0.9900 .
C51D H51H 0.9900 .
C52D H52G 0.9900 .
C52D H52H 0.9900 .
Cl2E C51E 1.766(4) .
Cl3E C52E 1.766(4) .
C51E C52E 1.472(4) .
C51E H51I 0.9900 .
C51E H51J 0.9900 .
C52E H52I 0.9900 .
C52E H52J 0.9900 .
Cl2F C51F 1.765(4) .
Cl3F C52F 1.765(4) .
C51F C52F 1.470(4) .
C51F H51K 0.9900 .
C51F H51L 0.9900 .
C52F H52K 0.9900 .
C52F H52L 0.9900 .
Cl4A C53A 1.763(2) .
Cl5A C54A 1.759(2) .
C53A C54A 1.466(2) .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
Cl4B C53B 1.762(2) .
Cl5B C54B 1.762(2) .
C53B C54B 1.464(2) .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
Cl4C C53C 1.761(2) .
Cl5C C54C 1.761(2) .
C53C C54C 1.465(2) .
C53C H53E 0.9900 .
C53C H53F 0.9900 .
C54C H54E 0.9900 .
C54C H54F 0.9900 .
Cl6A C55A 1.763(2) .
Cl7A C56A 1.760(2) .
C55A C56A 1.462(2) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
Cl6B C55B 1.761(2) .
Cl7B C56B 1.761(2) .
C55B C56B 1.463(2) .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
Cl6C C55C 1.762(2) .
Cl7C C56C 1.761(2) .
C55C C56C 1.464(2) .
C55C H55E 0.9900 .
C55C H55F 0.9900 .
C56C H56E 0.9900 .
C56C H56F 0.9900 .
Cl6D C55D 1.762(2) .
Cl7D C56D 1.761(2) .
C55D C56D 1.465(2) .
C55D H55G 0.9900 .
C55D H55H 0.9900 .
C56D H56G 0.9900 .
C56D H56H 0.9900 .
Cl6E C55E 1.761(2) .
Cl7E C56E 1.762(2) .
C55E C56E 1.464(2) .
C55E Cl1 2.24(4) 1_565
C55E H55I 0.9900 .
C55E H55J 0.9900 .
C56E H56I 0.9900 .
C56E H56J 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_4
N3 P1 O1 C49 -124.7(4) . .
N3 P1 O1 C49 55.3(4) 2_655 .
N1 P1 O1 C49 -34.7(4) . .
N1 P1 O1 C49 145.3(4) 2_655 .
N3 P1 O1 C49 55.3(4) . 2_655
N3 P1 O1 C49 -124.7(4) 2_655 2_655
N1 P1 O1 C49 145.3(4) . 2_655
N1 P1 O1 C49 -34.7(4) 2_655 2_655
N3 P1 O2 C50 51.3(3) . .
N3 P1 O2 C50 -128.7(3) 2_655 .
N1 P1 O2 C50 -38.7(3) . .
N1 P1 O2 C50 141.3(3) 2_655 .
N3 P1 O2 C50 -128.7(3) . 2_655
N3 P1 O2 C50 51.3(3) 2_655 2_655
N1 P1 O2 C50 141.3(3) . 2_655
N1 P1 O2 C50 -38.7(3) 2_655 2_655
O1 P1 N1 C1 104.7(2) . .
O2 P1 N1 C1 -75.3(2) . .
N3 P1 N1 C1 -165.2(2) . .
N3 P1 N1 C1 14.5(2) 2_655 .
O1 P1 N1 C4 -76.5(2) . .
O2 P1 N1 C4 103.5(2) . .
N3 P1 N1 C4 13.6(2) . .
N3 P1 N1 C4 -166.7(2) 2_655 .
O1 P1 N3 C8 -103.8(2) . .
O2 P1 N3 C8 76.2(2) . .
N1 P1 N3 C8 166.2(2) . .
N1 P1 N3 C8 -13.8(2) 2_655 .
O1 P1 N3 C5 75.1(2) . .
O2 P1 N3 C5 -104.9(2) . .
N1 P1 N3 C5 -14.9(2) . .
N1 P1 N3 C5 165.1(2) 2_655 .
C4 N1 C1 N4 172.1(3) . 2_655
P1 N1 C1 N4 -8.9(4) . 2_655
C4 N1 C1 C2 -1.3(3) . .
P1 N1 C1 C2 177.72(19) . .
N4 C1 C2 C3 -171.6(3) 2_655 .
N1 C1 C2 C3 2.2(3) . .
N4 C1 C2 C9 5.7(4) 2_655 .
N1 C1 C2 C9 179.5(3) . .
C1 C2 C3 C4 -2.2(3) . .
C9 C2 C3 C4 -179.2(3) . .
C1 C2 C3 C19 -178.1(3) . .
C9 C2 C3 C19 4.9(5) . .
C5 N2 C4 N1 -4.5(4) . .
C5 N2 C4 C3 167.0(3) . .
C1 N1 C4 N2 172.2(3) . .
P1 N1 C4 N2 -6.8(4) . .
C1 N1 C4 C3 -0.1(3) . .
P1 N1 C4 C3 -179.11(19) . .
C2 C3 C4 N2 -171.2(3) . .
C19 C3 C4 N2 5.0(4) . .
C2 C3 C4 N1 1.5(3) . .
C19 C3 C4 N1 177.7(3) . .
C4 N2 C5 N3 3.0(4) . .
C4 N2 C5 C6 -168.2(3) . .
C8 N3 C5 N2 -171.3(3) . .
P1 N3 C5 N2 9.6(4) . .
C8 N3 C5 C6 0.8(3) . .
P1 N3 C5 C6 -178.32(19) . .
N2 C5 C6 C7 170.0(3) . .
N3 C5 C6 C7 -2.4(3) . .
N2 C5 C6 C29B 4.3(10) . .
N3 C5 C6 C29B -168.1(10) . .
N2 C5 C6 C29A -12.8(7) . .
N3 C5 C6 C29A 174.8(6) . .
C5 C6 C7 C8 2.9(3) . .
C29B C6 C7 C8 167.5(10) . .
C29A C6 C7 C8 -174.1(6) . .
C5 C6 C7 C39 179.6(3) . .
C29B C6 C7 C39 -15.7(11) . .
C29A C6 C7 C39 2.7(7) . .
C1 N4 C8 N3 4.5(4) 2_655 .
C1 N4 C8 C7 -167.9(3) 2_655 .
C5 N3 C8 N4 -172.0(3) . .
P1 N3 C8 N4 7.1(4) . .
C5 N3 C8 C7 1.1(3) . .
P1 N3 C8 C7 -179.82(19) . .
C6 C7 C8 N4 170.9(3) . .
C39 C7 C8 N4 -6.1(4) . .
C6 C7 C8 N3 -2.6(3) . .
C39 C7 C8 N3 -179.5(3) . .
C3 C2 C9 C10 -141.1(3) . .
C1 C2 C9 C10 42.4(4) . .
C3 C2 C9 C14 40.3(5) . .
C1 C2 C9 C14 -136.2(3) . .
C14 C9 C10 C11 1.0(4) . .
C2 C9 C10 C11 -177.7(3) . .
C9 C10 C11 C12 -0.2(4) . .
C10 C11 C12 C13 -0.8(4) . .
C10 C11 C12 C15 176.5(3) . .
C11 C12 C13 C14 1.0(4) . .
C15 C12 C13 C14 -176.2(3) . .
C12 C13 C14 C9 -0.3(5) . .
C10 C9 C14 C13 -0.7(4) . .
C2 C9 C14 C13 178.0(3) . .
C13 C12 C15 C16 -128.8(3) . .
C11 C12 C15 C16 54.1(4) . .
C13 C12 C15 C18 112.9(4) . .
C11 C12 C15 C18 -64.2(4) . .
C13 C12 C15 C17 -6.5(5) . .
C11 C12 C15 C17 176.4(4) . .
C2 C3 C19 C24 -145.7(3) . .
C4 C3 C19 C24 39.0(4) . .
C2 C3 C19 C20 35.5(5) . .
C4 C3 C19 C20 -139.8(3) . .
C24 C19 C20 C21 -0.1(5) . .
C3 C19 C20 C21 178.8(3) . .
C19 C20 C21 C22 -0.2(5) . .
C20 C21 C22 C23 0.4(5) . .
C20 C21 C22 C25 -179.6(3) . .
C21 C22 C23 C24 -0.3(4) . .
C25 C22 C23 C24 179.7(3) . .
C20 C19 C24 C23 0.2(4) . .
C3 C19 C24 C23 -178.7(3) . .
C22 C23 C24 C19 0.1(4) . .
C23 C22 C25 C28 -3.6(4) . .
C21 C22 C25 C28 176.4(3) . .
C23 C22 C25 C27 117.8(4) . .
C21 C22 C25 C27 -62.2(4) . .
C23 C22 C25 C26 -124.0(3) . .
C21 C22 C25 C26 56.0(4) . .
C7 C6 C29A C30A 135.0(5) . .
C5 C6 C29A C30A -41.6(9) . .
C29B C6 C29A C30A -135(6) . .
C7 C6 C29A C34A -46.8(8) . .
C5 C6 C29A C34A 136.7(5) . .
C29B C6 C29A C34A 43(5) . .
C34A C29A C30A C31A 0.0 . .
C6 C29A C30A C31A 178.2(9) . .
C29A C30A C31A C32A 0.0 . .
C30A C31A C32A C33A 0.0 . .
C30A C31A C32A C35A -173.8(5) . .
C31A C32A C33A C34A 0.0 . .
C35A C32A C33A C34A 174.2(5) . .
C32A C33A C34A C29A 0.0 . .
C30A C29A C34A C33A 0.0 . .
C6 C29A C34A C33A -178.3(9) . .
C33A C32A C35A C37A 171.3(5) . .
C31A C32A C35A C37A -14.7(6) . .
C33A C32A C35A C38A 51.2(5) . .
C31A C32A C35A C38A -134.8(6) . .
C33A C32A C35A C36A -68.7(5) . .
C31A C32A C35A C36A 105.3(6) . .
C7 C6 C29B C30B 144.2(8) . .
C5 C6 C29B C30B -53.5(13) . .
C29A C6 C29B C30B 42(5) . .
C7 C6 C29B C34B -29.9(15) . .
C5 C6 C29B C34B 132.5(9) . .
C29A C6 C29B C34B -132(6) . .
C34B C29B C30B C31B 0.0 . .
C6 C29B C30B C31B -174.3(15) . .
C29B C30B C31B C32B 0.0 . .
C30B C31B C32B C33B 0.0 . .
C30B C31B C32B C35B 175.5(10) . .
C31B C32B C33B C34B 0.0 . .
C35B C32B C33B C34B -175.3(10) . .
C32B C33B C34B C29B 0.0 . .
C30B C29B C34B C33B 0.0 . .
C6 C29B C34B C33B 173.9(16) . .
C33B C32B C35B C38B 93.1(11) . .
C31B C32B C35B C38B -82.3(11) . .
C33B C32B C35B C36B -26.9(11) . .
C31B C32B C35B C36B 157.7(11) . .
C33B C32B C35B C37B -146.9(11) . .
C31B C32B C35B C37B 37.7(11) . .
C6 C7 C39 C44 141.3(3) . .
C8 C7 C39 C44 -42.5(4) . .
C6 C7 C39 C40 -38.4(4) . .
C8 C7 C39 C40 137.8(3) . .
C44 C39 C40 C41 -1.0(4) . .
C7 C39 C40 C41 178.7(3) . .
C39 C40 C41 C42 0.1(4) . .
C40 C41 C42 C43 0.8(4) . .
C40 C41 C42 C45 179.6(3) . .
C41 C42 C43 C44 -0.8(4) . .
C45 C42 C43 C44 -179.5(3) . .
C40 C39 C44 C43 1.1(4) . .
C7 C39 C44 C43 -178.6(2) . .
C42 C43 C44 C39 -0.2(4) . .
C43 C42 C45 C46 114.9(3) . .
C41 C42 C45 C46 -63.8(3) . .
C43 C42 C45 C48 -125.9(3) . .
C41 C42 C45 C48 55.4(4) . .
C43 C42 C45 C47 -5.9(4) . .
C41 C42 C45 C47 175.3(3) . .
Cl2A C51A C52A Cl3A 66.0(6) . .
Cl2B C51B C52B Cl3B -93(2) . .
Cl2D C51D C52D Cl3D -51(2) . .
Cl2E C51E C52E Cl3E 6(7) . .
Cl2F C51F C52F Cl3F 14(6) . .
Cl4A C53A C54A Cl5A 65.8(7) . .
O4A Cl1 Cl5B C54B -63(5) . .
O3A Cl1 Cl5B C54B 121(5) . .
O5B Cl1 Cl5B C54B 86(5) . .
O4B Cl1 Cl5B C54B -62(6) . .
O3B Cl1 Cl5B C54B -19(5) . .
O6B Cl1 Cl5B C54B -167(5) . .
O5A Cl1 Cl5B C54B 31(5) . .
O6A Cl1 Cl5B C54B -155(4) . .
C55E Cl1 Cl5B C54B -110(5) 1_545 .
Cl4B C53B C54B Cl5B -170(2) . .
Cl1 Cl5B C54B C53B 124(5) . .
Cl4C C53C C54C Cl5C 150(3) . .
Cl6A C55A C56A Cl7A 60.3(9) . .
Cl6B C55B C56B Cl7B 74.2(9) . .
Cl6C C55C C56C Cl7C 56.6(14) . .
Cl6D C55D C56D Cl7D -74(3) . .
Cl6E C55E C56E Cl7E 161(3) . .
Cl1 C55E C56E Cl7E -94(4) 1_565 .
