#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/54/2225484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225484
loop_
_publ_author_name
'Znovjyak, Kateryna O.'
'Ovchynnikov, Vladimir A.'
'Shishkina, Svitlana V.'
'Sliva, Tetyana Yu.'
'Amirkhanov, Vladimir M.'
_publ_section_title
;
 Tris{N-[bis(pyrrolidin-1-yl)phosphoryl]-2,2,2-trichloroacetamide}trichloridoerbium(III)
;
_journal_coeditor_code           CV2699
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m447
_journal_paper_doi               10.1107/S1600536810010408
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Er Cl3(C10 H17 Cl3 N3 O2 P)3]'
_chemical_formula_moiety         'C30 H51 Cl12 Er N9 O6 P3'
_chemical_formula_sum            'C30 H51 Cl12 Er N9 O6 P3'
_chemical_formula_weight         1319.37
_chemical_name_systematic
;
Tris{N-[bis(pyrrolidin-1-yl)phosphoryl]-
2,2,2-trichloroacetamide}trichloridoerbium(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.461(5)
_cell_angle_beta                 91.937(5)
_cell_angle_gamma                106.405(5)
_cell_formula_units_Z            4
_cell_length_a                   15.285(5)
_cell_length_b                   19.442(5)
_cell_length_c                   20.283(5)
_cell_measurement_reflns_used    94170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.48
_cell_measurement_theta_min      2.91
_cell_volume                     5744(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Burnett & Johnson, 1996; Farrugia, 1997)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            76218
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.6735
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         33091
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                16787
_reflns_number_total             33091
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2699.cif
_cod_data_source_block           I
_cod_database_code               2225484
_cod_database_fobs_code          2225484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er1A 0.373766(10) -0.379006(9) 0.179052(8) 0.03818(5) Uani d . 1 . .
Cl Cl11 0.28682(7) -0.45617(6) 0.26773(5) 0.0626(3) Uani d . 1 . .
Cl Cl12 0.26251(7) -0.44632(6) 0.07898(5) 0.0606(3) Uani d . 1 . .
Cl Cl13 0.49171(7) -0.45185(6) 0.16092(5) 0.0627(3) Uani d . 1 . .
Cl Cl1A 0.06460(9) -0.47161(7) 0.35223(7) 0.0920(4) Uani d . 1 . .
Cl Cl2A 0.03382(10) -0.36542(10) 0.44965(7) 0.1079(5) Uani d . 1 . .
Cl Cl3A 0.21627(8) -0.37185(8) 0.43059(6) 0.0800(4) Uani d . 1 . .
Cl Cl4A 0.88313(10) -0.33499(14) 0.27668(9) 0.1639(10) Uani d . 1 . .
Cl Cl5A 0.72200(16) -0.45810(10) 0.26900(9) 0.1426(8) Uani d . 1 . .
Cl Cl6A 0.75157(9) -0.36598(9) 0.16658(6) 0.0913(4) Uani d . 1 . .
Cl Cl7A 0.26329(14) -0.44983(9) -0.10562(9) 0.1296(6) Uani d . 1 . .
Cl Cl8A 0.17538(9) -0.34697(11) -0.05369(7) 0.1116(6) Uani d . 1 . .
Cl Cl9A 0.24429(12) -0.33754(12) -0.18202(7) 0.1308(7) Uani d . 1 . .
P P1A 0.19763(6) -0.29365(5) 0.22140(5) 0.0409(2) Uani d . 1 . .
P P2A 0.54955(6) -0.30029(5) 0.31010(5) 0.0391(2) Uani d . 1 . .
P P3A 0.47175(7) -0.28467(5) 0.04105(5) 0.0452(2) Uani d . 1 . .
O O1A 0.28407(16) -0.30591(13) 0.19967(12) 0.0479(6) Uani d . 1 . .
O O2A 0.06750(18) -0.29163(16) 0.33443(13) 0.0589(7) Uani d . 1 . .
O O3A 0.47266(16) -0.31249(13) 0.25988(12) 0.0452(6) Uani d . 1 . .
O O4A 0.7500(2) -0.2863(2) 0.34248(16) 0.0825(10) Uani d . 1 . .
O O5A 0.44500(16) -0.30285(13) 0.10814(12) 0.0494(6) Uani d . 1 . .
O O6A 0.4079(2) -0.26954(19) -0.10219(14) 0.0799(10) Uani d . 1 . .
N N1A 0.18109(19) -0.33361(16) 0.29236(14) 0.0450(7) Uani d . 1 . .
H H1AA 0.2169 -0.3589 0.3016 0.054 Uiso calc R 1 . .
N N2A 0.2082(2) -0.20873(16) 0.22998(17) 0.0534(8) Uani d . 1 B .
N N3A 0.1039(2) -0.33192(17) 0.17692(15) 0.0500(8) Uani d . 1 D .
N N4A 0.62702(19) -0.33151(16) 0.26912(14) 0.0462(7) Uani d . 1 . .
H H4AC 0.6103 -0.3547 0.2304 0.055 Uiso calc R 1 . .
N N5A 0.5355(2) -0.3432(2) 0.37441(18) 0.0699(6) Uani d . 1 F .
N N6A 0.5831(2) -0.21598(17) 0.33648(15) 0.0535(8) Uani d . 1 H .
N N7A 0.3745(2) -0.32230(17) -0.00701(15) 0.0504(8) Uani d . 1 . .
H H7AC 0.3310 -0.3518 0.0108 0.060 Uiso calc R 1 . .
N N8A 0.5461(2) -0.3169(2) 0.0066(2) 0.0754(7) Uani d . 1 J .
N N9A 0.5099(2) -0.19877(18) 0.04296(18) 0.0615(9) Uani d . 1 . .
C C1A 0.1171(2) -0.3297(2) 0.33591(18) 0.0472(9) Uani d . 1 . .
C C2A 0.1084(3) -0.3817(2) 0.3901(2) 0.0560(11) Uani d . 1 . .
C C3A 0.2969(3) -0.1544(2) 0.2361(2) 0.0648(12) Uani d D 1 . .
H H3AA 0.3336 -0.1633 0.1999 0.078 Uiso calc PR 0.50 A 1
H H3AB 0.3295 -0.1553 0.2777 0.078 Uiso calc PR 0.50 A 1
H H3CA 0.3209 -0.1505 0.1925 0.078 Uiso d PR 0.50 A 2
H H3CB 0.3406 -0.1661 0.2656 0.078 Uiso d PR 0.50 A 2
C C4A 0.2779(14) -0.0811(6) 0.2336(10) 0.092(7) Uani d PD 0.50 B 1
H H4AA 0.2762 -0.0686 0.1886 0.111 Uiso calc PR 0.50 B 1
H H4AB 0.3232 -0.0429 0.2609 0.111 Uiso calc PR 0.50 B 1
C C5A 0.1831(12) -0.0960(4) 0.2622(6) 0.084(5) Uani d PD 0.50 B 1
H H5AA 0.1893 -0.0868 0.3103 0.101 Uiso calc PR 0.50 B 1
H H5AB 0.1497 -0.0651 0.2452 0.101 Uiso calc PR 0.50 B 1
C C4C 0.2767(10) -0.0826(5) 0.2565(8) 0.061(4) Uani d PD 0.50 B 2
H H4CA 0.3180 -0.0431 0.2372 0.073 Uiso calc PR 0.50 B 2
H H4CB 0.2812 -0.0717 0.3044 0.073 Uiso calc PR 0.50 B 2
C C5C 0.1779(10) -0.0972(4) 0.2279(6) 0.078(4) Uani d PD 0.50 B 2
H H5CA 0.1481 -0.0647 0.2506 0.094 Uiso calc PR 0.50 B 2
H H5CB 0.1761 -0.0921 0.1808 0.094 Uiso calc PR 0.50 B 2
C C6A 0.1329(3) -0.1752(2) 0.2407(3) 0.0827(15) Uani d D 1 . .
H H6AA 0.0948 -0.1966 0.2750 0.099 Uiso calc PR 0.50 B 1
H H6AB 0.0951 -0.1805 0.2001 0.099 Uiso calc PR 0.50 B 1
H H6CA 0.1113 -0.1775 0.2851 0.099 Uiso d PR 0.50 B 2
H H6CB 0.0819 -0.1976 0.2085 0.099 Uiso d PR 0.50 B 2
C C7A 0.0872(4) -0.3064(3) 0.1119(2) 0.0871(16) Uani d D 1 . .
H H7AA 0.1359 -0.3073 0.0827 0.105 Uiso calc PR 0.50 C 3
H H7AB 0.0807 -0.2580 0.1177 0.105 Uiso calc PR 0.50 C 3
H H7CA 0.1396 -0.2791 0.0904 0.105 Uiso d PR 0.50 C 4
H H7CB 0.0498 -0.2752 0.1249 0.105 Uiso d PR 0.50 C 4
C C8A -0.0031(6) -0.3621(6) 0.0853(7) 0.079(5) Uani d PD 0.50 D 3
H H8AA -0.0549 -0.3549 0.1084 0.095 Uiso calc PR 0.50 D 3
H H8AB -0.0144 -0.3626 0.0379 0.095 Uiso calc PR 0.50 D 3
C C9A 0.0209(9) -0.4301(8) 0.1028(4) 0.080(5) Uani d PD 0.50 D 3
H H9AA -0.0325 -0.4720 0.0976 0.096 Uiso calc PR 0.50 D 3
H H9AB 0.0681 -0.4398 0.0757 0.096 Uiso calc PR 0.50 D 3
C C8C 0.0259(13) -0.3752(9) 0.0715(8) 0.151(11) Uani d PD 0.50 D 4
H H8CA -0.0223 -0.3635 0.0466 0.181 Uiso calc PR 0.50 D 4
H H8CB 0.0618 -0.3944 0.0401 0.181 Uiso calc PR 0.50 D 4
C C9C -0.0165(8) -0.4322(11) 0.1176(5) 0.094(5) Uani d PD 0.50 D 4
H H9CA -0.0759 -0.4292 0.1306 0.112 Uiso calc PR 0.50 D 4
H H9CB -0.0217 -0.4807 0.0975 0.112 Uiso calc PR 0.50 D 4
C C10A 0.0554(3) -0.4089(2) 0.1759(2) 0.0678(12) Uani d D 1 . .
H H10A 0.0050 -0.4163 0.2048 0.081 Uiso calc PR 0.50 D 3
H H10B 0.0962 -0.4360 0.1890 0.081 Uiso calc PR 0.50 D 3
H H10C 0.0214 -0.4098 0.2154 0.081 Uiso d PR 0.50 D 4
H H10D 0.0931 -0.4412 0.1787 0.081 Uiso d PR 0.50 D 4
C C11A 0.7140(3) -0.3227(2) 0.2930(2) 0.0562(11) Uani d . 1 . .
C C12A 0.7683(3) -0.3668(3) 0.2524(2) 0.0712(13) Uani d . 1 . .
C C13A 0.4820(3) -0.3254(2) 0.4302(2) 0.0699(6) Uani d D 1 . .
H H13A 0.4200 -0.3289 0.4150 0.084 Uiso calc PR 0.50 E 5
H H13B 0.5108 -0.2774 0.4523 0.084 Uiso calc PR 0.50 E 5
H H13C 0.4357 -0.3022 0.4196 0.084 Uiso d PR 0.50 E 6
H H13D 0.5286 -0.2932 0.4613 0.084 Uiso d PR 0.50 E 6
C C14A 0.4842(7) -0.3832(4) 0.4756(3) 0.0699(6) Uani d PD 0.50 F 5
H H14A 0.4378 -0.3885 0.5077 0.084 Uiso calc PR 0.50 F 5
H H14B 0.5439 -0.3753 0.4979 0.084 Uiso calc PR 0.50 F 5
C C15A 0.4615(5) -0.4462(4) 0.4197(4) 0.0699(6) Uani d PD 0.50 F 5
H H15A 0.4009 -0.4541 0.3989 0.084 Uiso calc PR 0.50 F 5
H H15B 0.4657 -0.4904 0.4361 0.084 Uiso calc PR 0.50 F 5
C C14C 0.4465(6) -0.3971(3) 0.4574(5) 0.0699(6) Uani d PD 0.50 F 6
H H14C 0.3818 -0.4167 0.4446 0.084 Uiso calc PR 0.50 F 6
H H14D 0.4533 -0.3896 0.5055 0.084 Uiso calc PR 0.50 F 6
C C15C 0.4960(6) -0.4519(5) 0.4327(4) 0.0699(6) Uani d PD 0.50 F 6
H H15C 0.5434 -0.4539 0.4649 0.084 Uiso calc PR 0.50 F 6
H H15D 0.4540 -0.4998 0.4218 0.084 Uiso calc PR 0.50 F 6
C C16A 0.5360(3) -0.4195(2) 0.3709(2) 0.0699(6) Uani d D 1 . .
H H16A 0.5948 -0.4241 0.3862 0.084 Uiso calc PR 0.50 F 5
H H16B 0.5191 -0.4444 0.3266 0.084 Uiso calc PR 0.50 F 5
H H16C 0.6009 -0.4149 0.3752 0.084 Uiso d PR 0.50 F 6
H H16D 0.5108 -0.4495 0.3299 0.084 Uiso d PR 0.50 F 6
C C17A 0.6420(3) -0.1824(2) 0.3977(2) 0.0794(14) Uani d D 1 . .
H H17A 0.6800 -0.2118 0.4108 0.095 Uiso calc PR 0.50 G 7
H H17B 0.6063 -0.1730 0.4343 0.095 Uiso calc PR 0.50 G 7
H H17C 0.6979 -0.1963 0.4018 0.095 Uiso d PR 0.50 G 8
H H17D 0.6057 -0.1976 0.4348 0.095 Uiso d PR 0.50 G 8
C C18A 0.6983(7) -0.1126(5) 0.3726(8) 0.094(4) Uani d PD 0.50 H 7
H H18A 0.7432 -0.1211 0.3426 0.113 Uiso calc PR 0.50 H 7
H H18B 0.7285 -0.0766 0.4088 0.113 Uiso calc PR 0.50 H 7
C C19A 0.6210(11) -0.0915(6) 0.3363(9) 0.137(11) Uani d PD 0.50 H 7
H H19A 0.5777 -0.0808 0.3666 0.164 Uiso calc PR 0.50 H 7
H H19B 0.6446 -0.0510 0.3111 0.164 Uiso calc PR 0.50 H 7
C C18C 0.6491(14) -0.1026(4) 0.3952(10) 0.147(8) Uani d PD 0.50 H 8
H H18C 0.7072 -0.0729 0.4161 0.176 Uiso calc PR 0.50 H 8
H H18D 0.6005 -0.0905 0.4190 0.176 Uiso calc PR 0.50 H 8
C C19C 0.6412(12) -0.0887(5) 0.3220(9) 0.124(10) Uani d PD 0.50 H 8
H H19C 0.6131 -0.0504 0.3169 0.149 Uiso calc PR 0.50 H 8
H H19D 0.7003 -0.0768 0.3030 0.149 Uiso calc PR 0.50 H 8
C C20A 0.5794(3) -0.1620(2) 0.2910(2) 0.0711(13) Uani d D 1 . .
H H20A 0.5171 -0.1666 0.2755 0.085 Uiso calc PR 0.50 H 7
H H20B 0.6155 -0.1656 0.2531 0.085 Uiso calc PR 0.50 H 7
H H20C 0.5174 -0.1584 0.2908 0.085 Uiso d PR 0.50 H 8
H H20D 0.5930 -0.1741 0.2457 0.085 Uiso d PR 0.50 H 8
C C21A 0.3572(3) -0.3111(2) -0.0710(2) 0.0569(11) Uani d . 1 . .
C C22A 0.2631(3) -0.3580(3) -0.1026(2) 0.0715(13) Uani d . 1 . .
C C23A 0.5245(3) -0.3923(2) -0.0250(2) 0.0754(7) Uani d D 1 . .
H H23A 0.4952 -0.3969 -0.0690 0.090 Uiso calc PR 0.50 I 9
H H23B 0.4840 -0.4251 0.0015 0.090 Uiso calc PR 0.50 I 9
H H23C 0.5049 -0.3878 -0.0699 0.090 Uiso d PR 0.50 I 10
H H23D 0.4757 -0.4272 -0.0063 0.090 Uiso d PR 0.50 I 10
C C24A 0.6165(4) -0.4090(4) -0.0288(5) 0.0754(7) Uani d PD 0.50 J 9
H H24A 0.6225 -0.4415 0.0033 0.090 Uiso calc PR 0.50 J 9
H H24B 0.6229 -0.4306 -0.0728 0.090 Uiso calc PR 0.50 J 9
C C25A 0.6874(4) -0.3355(4) -0.0127(4) 0.0754(7) Uani d PD 0.50 J 9
H H25A 0.7026 -0.3122 -0.0527 0.090 Uiso calc PR 0.50 J 9
H H25B 0.7428 -0.3406 0.0084 0.090 Uiso calc PR 0.50 J 9
C C24C 0.5995(4) -0.4228(4) 0.0008(5) 0.0754(7) Uani d PD 0.50 J 10
H H24C 0.5858 -0.4420 0.0429 0.090 Uiso calc PR 0.50 J 10
H H24D 0.6098 -0.4599 -0.0310 0.090 Uiso calc PR 0.50 J 10
C C25C 0.6805(5) -0.3546(3) 0.0085(5) 0.0754(7) Uani d PD 0.50 J 10
H H25C 0.7273 -0.3593 0.0399 0.090 Uiso calc PR 0.50 J 10
H H25D 0.7070 -0.3461 -0.0338 0.090 Uiso calc PR 0.50 J 10
C C26A 0.6426(3) -0.2927(2) 0.0339(2) 0.0754(7) Uani d D 1 . .
H H26A 0.6477 -0.3042 0.0791 0.090 Uiso calc PR 0.50 J 9
H H26B 0.6690 -0.2413 0.0327 0.090 Uiso calc PR 0.50 J 9
H H26C 0.6558 -0.2778 0.0810 0.090 Uiso d PR 0.50 J 10
H H26D 0.6645 -0.2507 0.0102 0.090 Uiso d PR 0.50 J 10
C C27A 0.5640(4) -0.1587(2) -0.0078(3) 0.0899(16) Uani d D 1 . .
H H27A 0.5456 -0.1834 -0.0521 0.108 Uiso calc R 1 . .
H H27B 0.6289 -0.1513 0.0010 0.108 Uiso calc R 1 . .
C C28A 0.5398(5) -0.0873(3) 0.0007(4) 0.136(3) Uani d D 1 . .
H H28A 0.5896 -0.0482 -0.0117 0.163 Uiso calc R 1 . .
H H28B 0.4853 -0.0903 -0.0268 0.163 Uiso calc R 1 . .
C C29A 0.5232(5) -0.0745(3) 0.0738(4) 0.131(2) Uani d D 1 . .
H H29A 0.4819 -0.0450 0.0805 0.157 Uiso calc R 1 . .
H H29B 0.5800 -0.0517 0.1000 0.157 Uiso calc R 1 . .
C C30A 0.4801(4) -0.1510(2) 0.0910(3) 0.0883(16) Uani d D 1 . .
H H30A 0.5003 -0.1559 0.1357 0.106 Uiso calc R 1 . .
H H30B 0.4140 -0.1623 0.0881 0.106 Uiso calc R 1 . .
Er Er1B -0.082106(10) -0.877962(9) 0.314444(8) 0.03791(5) Uani d . 1 . .
Cl Cl21 -0.15835(7) -0.93919(5) 0.41462(5) 0.0559(3) Uani d . 1 . .
Cl Cl22 -0.20229(7) -0.95434(6) 0.22130(5) 0.0628(3) Uani d . 1 . .
Cl Cl23 0.03315(7) -0.95347(5) 0.29919(5) 0.0582(3) Uani d . 1 . .
Cl Cl1B -0.38356(11) -0.94265(8) 0.50753(8) 0.1087(5) Uani d . 1 . .
Cl Cl2B -0.22102(8) -0.84091(9) 0.56809(6) 0.0896(4) Uani d . 1 . .
Cl Cl3B -0.39434(11) -0.82077(10) 0.59384(7) 0.1180(6) Uani d . 1 . .
Cl Cl4B 0.43170(9) -0.82764(12) 0.40212(9) 0.1353(7) Uani d . 1 . .
Cl Cl5B 0.27081(15) -0.94574(10) 0.40625(10) 0.1350(7) Uani d . 1 . .
Cl Cl6B 0.29476(10) -0.86790(11) 0.29392(6) 0.1156(6) Uani d . 1 . .
Cl Cl7B -0.21453(12) -0.97432(9) 0.03604(8) 0.1203(6) Uani d . 1 . .
Cl Cl8B -0.22648(13) -0.87278(13) -0.05527(7) 0.1485(8) Uani d . 1 . .
Cl Cl9B -0.29488(10) -0.86126(11) 0.07409(8) 0.1136(5) Uani d . 1 . .
P P1B -0.25879(6) -0.79124(5) 0.35098(5) 0.0417(2) Uani d . 1 . .
P P2B 0.10165(6) -0.78402(5) 0.43520(5) 0.0386(2) Uani d . 1 . .
P P3B 0.00476(7) -0.80148(6) 0.16537(5) 0.0485(3) Uani d . 1 . .
O O1B -0.17322(16) -0.80455(13) 0.32940(12) 0.0460(6) Uani d . 1 . .
O O2B -0.37712(19) -0.77140(17) 0.46714(13) 0.0661(8) Uani d . 1 . .
O O3B 0.02276(15) -0.80055(13) 0.38553(12) 0.0469(6) Uani d . 1 . .
O O4B 0.3057(2) -0.7634(2) 0.46037(16) 0.0804(10) Uani d . 1 . .
O O5B -0.01783(17) -0.81319(14) 0.23410(12) 0.0522(7) Uani d . 1 . .
O O6B -0.0624(2) -0.7974(2) 0.02172(16) 0.0976(12) Uani d . 1 . .
N N1B -0.26726(19) -0.81973(16) 0.42744(14) 0.0454(7) Uani d . 1 . .
H H1BA -0.2299 -0.8429 0.4389 0.055 Uiso calc R 1 . .
N N2B -0.2496(2) -0.70695(17) 0.35058(16) 0.0520(8) Uani d . 1 . .
N N3B -0.3552(2) -0.83486(17) 0.31241(16) 0.0518(8) Uani d . 1 L .
N N4B 0.17639(19) -0.82102(16) 0.39623(14) 0.0455(7) Uani d . 1 . .
H H4BC 0.1559 -0.8501 0.3608 0.055 Uiso calc R 1 . .
N N5B 0.0890(2) -0.81876(15) 0.50382(14) 0.0438(7) Uani d . 1 N .
N N6B 0.1382(2) -0.69854(16) 0.45317(15) 0.0500(8) Uani d . 1 P .
N N7B -0.0965(2) -0.83826(18) 0.12142(15) 0.0544(8) Uani d . 1 . .
H H7BC -0.1414 -0.8619 0.1423 0.065 Uiso calc R 1 . .
N N8B 0.0720(3) -0.8414(3) 0.1297(2) 0.1020(9) Uani d . 1 R .
N N9B 0.0457(3) -0.7184(2) 0.1615(2) 0.0908(8) Uani d . 1 T .
C C1B -0.3269(3) -0.8096(2) 0.47179(19) 0.0478(9) Uani d . 1 . .
C C2B -0.3308(3) -0.8520(2) 0.5337(2) 0.0597(11) Uani d . 1 . .
C C3B -0.1608(3) -0.6525(2) 0.3659(2) 0.0647(12) Uani d D 1 . .
H H3BA -0.1204 -0.6545 0.3303 0.078 Uiso calc R 1 . .
H H3BB -0.1319 -0.6601 0.4068 0.078 Uiso calc R 1 . .
C C4B -0.1826(3) -0.5803(2) 0.3729(3) 0.0913(16) Uani d D 1 . .
H H4BA -0.1443 -0.5475 0.4085 0.110 Uiso calc R 1 . .
H H4BB -0.1736 -0.5579 0.3319 0.110 Uiso calc R 1 . .
C C5B -0.2823(3) -0.5998(2) 0.3887(3) 0.0930(17) Uani d D 1 . .
H H5BA -0.2879 -0.6010 0.4362 0.112 Uiso calc R 1 . .
H H5BB -0.3109 -0.5648 0.3740 0.112 Uiso calc R 1 . .
C C6B -0.3270(3) -0.6738(2) 0.3520(2) 0.0670(12) Uani d D 1 . .
H H6BA -0.3770 -0.7012 0.3757 0.080 Uiso calc R 1 . .
H H6BB -0.3495 -0.6704 0.3075 0.080 Uiso calc R 1 . .
C C7B -0.3796(4) -0.8202(3) 0.2450(2) 0.0910(16) Uani d D 1 . .
H H7BA -0.3253 -0.7988 0.2223 0.109 Uiso calc PR 0.50 K 11
H H7BB -0.4180 -0.7880 0.2468 0.109 Uiso calc PR 0.50 K 11
H H7DA -0.3320 -0.8242 0.2157 0.109 Uiso d PR 0.50 K 12
H H7DB -0.3876 -0.7724 0.2451 0.109 Uiso d PR 0.50 K 12
C C8B -0.4315(10) -0.8949(6) 0.2106(8) 0.099(6) Uani d PD 0.50 L 11
H H8BA -0.3899 -0.9170 0.1876 0.118 Uiso calc PR 0.50 L 11
H H8BB -0.4781 -0.8911 0.1785 0.118 Uiso calc PR 0.50 L 11
C C9B -0.4754(7) -0.9399(10) 0.2653(5) 0.094(6) Uani d PD 0.50 L 11
H H9BA -0.4857 -0.9911 0.2529 0.113 Uiso calc PR 0.50 L 11
H H9BB -0.5325 -0.9308 0.2770 0.113 Uiso calc PR 0.50 L 11
C C8D -0.4658(6) -0.8819(5) 0.2229(8) 0.076(4) Uani d PD 0.50 L 12
H H8DA -0.4751 -0.8902 0.1750 0.092 Uiso calc PR 0.50 L 12
H H8DB -0.5196 -0.8728 0.2415 0.092 Uiso calc PR 0.50 L 12
C C9D -0.4428(9) -0.9454(7) 0.2518(4) 0.079(5) Uani d PD 0.50 L 12
H H9DA -0.3996 -0.9625 0.2257 0.095 Uiso calc PR 0.50 L 12
H H9DB -0.4972 -0.9851 0.2547 0.095 Uiso calc PR 0.50 L 12
C C10B -0.3999(3) -0.9101(2) 0.3213(2) 0.0669(12) Uani d D 1 . .
H H10E -0.4262 -0.9132 0.3642 0.080 Uiso calc PR 0.50 L 11
H H10F -0.3560 -0.9377 0.3192 0.080 Uiso calc PR 0.50 L 11
H H10K -0.4451 -0.9137 0.3543 0.080 Uiso d PR 0.50 L 12
H H10L -0.3556 -0.9340 0.3348 0.080 Uiso d PR 0.50 L 12
C C11B 0.2657(3) -0.8090(3) 0.4157(2) 0.0577(11) Uani d . 1 . .
C C12B 0.3147(3) -0.8598(3) 0.3794(2) 0.0775(14) Uani d . 1 . .
C C13B 0.0368(3) -0.7952(2) 0.5564(2) 0.0715(13) Uani d D 1 . .
H H13E -0.0257 -0.8010 0.5406 0.086 Uiso calc PR 0.50 M 13
H H13F 0.0651 -0.7453 0.5738 0.086 Uiso calc PR 0.50 M 13
H H13K -0.0138 -0.7814 0.5370 0.086 Uiso d PR 0.50 M 14
H H13L 0.0751 -0.7542 0.5850 0.086 Uiso d PR 0.50 M 14
C C14B 0.0412(8) -0.8465(5) 0.6089(4) 0.055(3) Uani d PD 0.50 N 13
H H14E 0.1009 -0.8341 0.6322 0.067 Uiso calc PR 0.50 N 13
H H14F -0.0054 -0.8484 0.6406 0.067 Uiso calc PR 0.50 N 13
C C15B 0.0216(8) -0.9166(5) 0.5619(5) 0.068(4) Uani d PD 0.50 N 13
H H15E -0.0403 -0.9309 0.5418 0.082 Uiso calc PR 0.50 N 13
H H15F 0.0316 -0.9558 0.5845 0.082 Uiso calc PR 0.50 N 13
C C14D -0.0029(9) -0.8625(7) 0.5919(8) 0.110(7) Uani d PD 0.50 N 14
H H14G -0.0037 -0.8492 0.6392 0.133 Uiso calc PR 0.50 N 14
H H14H -0.0650 -0.8871 0.5746 0.133 Uiso calc PR 0.50 N 14
C C15D 0.0590(12) -0.9116(12) 0.5791(6) 0.132(10) Uani d PD 0.50 N 14
H H15G 0.0250 -0.9621 0.5778 0.158 Uiso calc PR 0.50 N 14
H H15H 0.1094 -0.9003 0.6125 0.158 Uiso calc PR 0.50 N 14
C C16B 0.0929(3) -0.8930(2) 0.5105(2) 0.0738(13) Uani d D 1 . .
H H16E 0.1532 -0.8934 0.5267 0.089 Uiso calc PR 0.50 N 13
H H16F 0.0760 -0.9236 0.4687 0.089 Uiso calc PR 0.50 N 13
H H16K 0.1559 -0.8943 0.5115 0.089 Uiso d PR 0.50 N 14
H H16L 0.0594 -0.9259 0.4732 0.089 Uiso d PR 0.50 N 14
C C17B 0.2007(3) -0.6585(2) 0.5108(2) 0.0678(12) Uani d D 1 . .
H H17E 0.2482 -0.6813 0.5195 0.081 Uiso calc PR 0.50 O 15
H H17F 0.1673 -0.6561 0.5504 0.081 Uiso calc PR 0.50 O 15
H H17K 0.2338 -0.6883 0.5303 0.081 Uiso d PR 0.50 O 16
H H17L 0.1695 -0.6379 0.5448 0.081 Uiso d PR 0.50 O 16
C C18B 0.2415(15) -0.5831(5) 0.4891(9) 0.133(10) Uani d PD 0.50 P 15
H H18E 0.2249 -0.5480 0.5196 0.159 Uiso calc PR 0.50 P 15
H H18F 0.3076 -0.5718 0.4921 0.159 Uiso calc PR 0.50 P 15
C C19B 0.2095(12) -0.5759(7) 0.4182(8) 0.096(7) Uani d PD 0.50 P 15
H H19E 0.1825 -0.5364 0.4170 0.115 Uiso calc PR 0.50 P 15
H H19F 0.2591 -0.5693 0.3886 0.115 Uiso calc PR 0.50 P 15
C C18D 0.2647(8) -0.5967(5) 0.4783(6) 0.063(4) Uani d PD 0.50 P 16
H H18G 0.3047 -0.6132 0.4485 0.075 Uiso calc PR 0.50 P 16
H H18H 0.3001 -0.5579 0.5104 0.075 Uiso calc PR 0.50 P 16
C C19D 0.1872(9) -0.5769(4) 0.4412(6) 0.075(5) Uani d PD 0.50 P 16
H H19G 0.1474 -0.5613 0.4718 0.091 Uiso calc PR 0.50 P 16
H H19H 0.2110 -0.5395 0.4126 0.091 Uiso calc PR 0.50 P 16
C C20B 0.1379(3) -0.6493(2) 0.4008(2) 0.0761(14) Uani d D 1 . .
H H20E 0.0778 -0.6422 0.3959 0.091 Uiso calc PR 0.50 P 15
H H20F 0.1504 -0.6716 0.3587 0.091 Uiso calc PR 0.50 P 15
H H20K 0.0758 -0.6516 0.3865 0.091 Uiso d PR 0.50 P 16
H H20L 0.1698 -0.6604 0.3625 0.091 Uiso d PR 0.50 P 16
C C21B -0.1128(4) -0.8336(3) 0.0561(2) 0.0690(13) Uani d . 1 . .
C C22B -0.2049(4) -0.8808(3) 0.0298(2) 0.0808(15) Uani d . 1 . .
C C23B 0.0432(4) -0.9182(3) 0.1039(3) 0.1020(9) Uani d D 1 . .
H H23E 0.0176 -0.9231 0.0587 0.122 Uiso calc PR 0.50 Q 17
H H23F -0.0047 -0.9438 0.1303 0.122 Uiso calc PR 0.50 Q 17
H H23K 0.0327 -0.9246 0.0560 0.122 Uiso d PR 0.50 Q 18
H H23L -0.0130 -0.9424 0.1231 0.122 Uiso d PR 0.50 Q 18
C C24B 0.1204(6) -0.9534(6) 0.1046(6) 0.1020(9) Uani d PD 0.50 R 17
H H24E 0.1304 -0.9721 0.0604 0.122 Uiso calc PR 0.50 R 17
H H24H 0.1090 -0.9919 0.1332 0.122 Uiso calc PR 0.50 R 17
C C25B 0.2012(8) -0.8887(4) 0.1330(6) 0.1020(9) Uani d PD 0.50 R 17
H H25E 0.2477 -0.8799 0.1009 0.122 Uiso calc PR 0.50 R 17
H H25F 0.2277 -0.9004 0.1730 0.122 Uiso calc PR 0.50 R 17
C C24D 0.1323(5) -0.9328(6) 0.1307(6) 0.1020(9) Uani d PD 0.50 R 18
H H24F 0.1349 -0.9306 0.1788 0.122 Uiso calc PR 0.50 R 18
H H24G 0.1357 -0.9798 0.1124 0.122 Uiso calc PR 0.50 R 18
C C25D 0.2102(8) -0.8722(5) 0.1076(6) 0.1020(9) Uani d PD 0.50 R 18
H H25G 0.2709 -0.8726 0.1229 0.122 Uiso calc PR 0.50 R 18
H H25H 0.2065 -0.8684 0.0603 0.122 Uiso calc PR 0.50 R 18
C C26B 0.1721(4) -0.8193(3) 0.1494(3) 0.1020(9) Uani d D 1 . .
H H26E 0.1832 -0.8026 0.1964 0.122 Uiso calc PR 0.50 R 17
H H26F 0.2051 -0.7811 0.1243 0.122 Uiso calc PR 0.50 R 17
H H26K 0.1844 -0.8147 0.1971 0.122 Uiso d PR 0.50 R 18
H H26L 0.2033 -0.7742 0.1328 0.122 Uiso d PR 0.50 R 18
C C27B 0.0986(4) -0.6803(2) 0.1079(3) 0.0908(8) Uani d D 1 . .
H H27C 0.0844 -0.7091 0.0651 0.109 Uiso calc PR 0.50 S 19
H H27D 0.1640 -0.6664 0.1186 0.109 Uiso calc PR 0.50 S 19
H H27E 0.0661 -0.6988 0.0651 0.109 Uiso d PR 0.50 S 20
H H27F 0.1587 -0.6877 0.1070 0.109 Uiso d PR 0.50 S 20
C C28B 0.0605(7) -0.6143(4) 0.1107(4) 0.0908(8) Uani d PD 0.50 T 19
H H28C 0.0946 -0.5770 0.0853 0.109 Uiso calc PR 0.50 T 19
H H28D -0.0040 -0.6274 0.0970 0.109 Uiso calc PR 0.50 T 19
C C29B 0.0791(7) -0.5934(4) 0.1863(4) 0.0908(8) Uani d PD 0.50 T 19
H H29C 0.1434 -0.5829 0.2000 0.109 Uiso calc PR 0.50 T 19
H H29D 0.0569 -0.5530 0.2017 0.109 Uiso calc PR 0.50 T 19
C C28D 0.1026(7) -0.6021(3) 0.1281(5) 0.0908(8) Uani d PD 0.50 T 20
H H28E 0.0877 -0.5813 0.0891 0.109 Uiso calc PR 0.50 T 20
H H28F 0.1647 -0.5758 0.1439 0.109 Uiso calc PR 0.50 T 20
C C29D 0.0380(7) -0.5913(4) 0.1822(5) 0.0908(8) Uani d PD 0.50 T 20
H H29E -0.0179 -0.5844 0.1637 0.109 Uiso calc PR 0.50 T 20
H H29F 0.0673 -0.5514 0.2155 0.109 Uiso calc PR 0.50 T 20
C C30B 0.0216(4) -0.6649(2) 0.2093(3) 0.0908(8) Uani d D 1 . .
H H30C 0.0392 -0.6695 0.2547 0.109 Uiso calc PR 0.50 T 19
H H30D -0.0433 -0.6692 0.2055 0.109 Uiso calc PR 0.50 T 19
H H30E 0.0534 -0.6617 0.2522 0.109 Uiso d PR 0.50 T 20
H H30F -0.0436 -0.6804 0.2149 0.109 Uiso d PR 0.50 T 20
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'
Er Er -0.2586 4.9576 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3A Er1A O5A . . 88.49(9) ?
O3A Er1A O1A . . 88.56(9) ?
O5A Er1A O1A . . 87.75(9) ?
O3A Er1A Cl12 . . 174.81(7) ?
O5A Er1A Cl12 . . 86.63(7) ?
O1A Er1A Cl12 . . 89.46(7) ?
O3A Er1A Cl13 . . 85.83(6) ?
O5A Er1A Cl13 . . 89.65(7) ?
O1A Er1A Cl13 . . 173.88(7) ?
Cl12 Er1A Cl13 . . 95.92(4) ?
O3A Er1A Cl11 . . 88.81(7) ?
O5A Er1A Cl11 . . 174.11(7) ?
O1A Er1A Cl11 . . 86.95(6) ?
Cl12 Er1A Cl11 . . 95.88(4) ?
Cl13 Er1A Cl11 . . 95.38(4) ?
O1A P1A N2A . . 109.50(15) ?
O1A P1A N3A . . 119.27(16) ?
N2A P1A N3A . . 106.81(17) ?
O1A P1A N1A . . 103.34(14) ?
N2A P1A N1A . . 114.81(17) ?
N3A P1A N1A . . 103.31(15) ?
O3A P2A N5A . . 119.72(17) ?
O3A P2A N6A . . 108.37(15) ?
N5A P2A N6A . . 106.72(19) ?
O3A P2A N4A . . 103.76(14) ?
N5A P2A N4A . . 103.69(17) ?
N6A P2A N4A . . 114.92(16) ?
O5A P3A N8A . . 119.35(19) ?
O5A P3A N9A . . 108.85(17) ?
N8A P3A N9A . . 106.32(19) ?
O5A P3A N7A . . 103.33(14) ?
N8A P3A N7A . . 104.69(18) ?
N9A P3A N7A . . 114.61(18) ?
P1A O1A Er1A . . 151.05(15) ?
C1A O2A Cl4A . 1_455 125.4(3) ?
P2A O3A Er1A . . 153.13(15) ?
P3A O5A Er1A . . 152.74(16) ?
C1A N1A P1A . . 126.4(3) ?
C1A N1A H1AA . . 116.8 ?
P1A N1A H1AA . . 116.8 ?
C3A N2A C6A . . 111.3(3) ?
C3A N2A P1A . . 122.6(2) ?
C6A N2A P1A . . 125.7(3) ?
C10A N3A C7A . . 110.0(3) ?
C10A N3A P1A . . 122.8(3) ?
C7A N3A P1A . . 120.3(3) ?
C11A N4A P2A . . 124.6(3) ?
C11A N4A H4AC . . 117.7 ?
P2A N4A H4AC . . 117.7 ?
C16A N5A C13A . . 110.8(3) ?
C16A N5A P2A . . 121.3(3) ?
C13A N5A P2A . . 122.5(3) ?
C20A N6A C17A . . 111.5(3) ?
C20A N6A P2A . . 119.9(3) ?
C17A N6A P2A . . 126.5(3) ?
C21A N7A P3A . . 127.2(3) ?
C21A N7A H7AC . . 116.4 ?
P3A N7A H7AC . . 116.4 ?
C26A N8A C23A . . 109.4(3) ?
C26A N8A P3A . . 120.0(3) ?
C23A N8A P3A . . 122.9(3) ?
C30A N9A C27A . . 111.6(3) ?
C30A N9A P3A . . 121.3(3) ?
C27A N9A P3A . . 126.3(3) ?
O2A C1A N1A . . 125.9(3) ?
O2A C1A C2A . . 119.7(3) ?
N1A C1A C2A . . 114.4(3) ?
C1A C2A Cl2A . . 111.0(3) ?
C1A C2A Cl3A . . 110.7(3) ?
Cl2A C2A Cl3A . . 108.7(2) ?
C1A C2A Cl1A . . 108.8(3) ?
Cl2A C2A Cl1A . . 108.8(2) ?
Cl3A C2A Cl1A . . 108.7(2) ?
N2A C3A C4C . . 105.3(6) ?
N2A C3A C4A . . 106.5(8) ?
C4C C3A C4A . . 17.5(11) ?
N2A C3A H3AA . . 110.4 ?
C4C C3A H3AA . . 125.5 ?
C4A C3A H3AA . . 110.4 ?
N2A C3A H3AB . . 110.4 ?
C4C C3A H3AB . . 95.3 ?
C4A C3A H3AB . . 110.4 ?
H3AA C3A H3AB . . 108.6 ?
N2A C3A H3CA . . 108.8 ?
C4C C3A H3CA . . 106.0 ?
C4A C3A H3CA . . 89.4 ?
H3AA C3A H3CA . . 23.4 ?
H3AB C3A H3CA . . 127.9 ?
N2A C3A H3CB . . 112.4 ?
C4C C3A H3CB . . 115.1 ?
C4A C3A H3CB . . 127.6 ?
H3AA C3A H3CB . . 87.4 ?
H3AB C3A H3CB . . 22.7 ?
H3CA C3A H3CB . . 108.9 ?
C3A C4A C5A . . 101.3(11) ?
C3A C4A H4AA . . 111.5 ?
C5A C4A H4AA . . 111.5 ?
C3A C4A H4AB . . 111.5 ?
C5A C4A H4AB . . 111.5 ?
H4AA C4A H4AB . . 109.3 ?
C6A C5A C4A . . 106.7(12) ?
C6A C5A H5AA . . 110.4 ?
C4A C5A H5AA . . 110.4 ?
C6A C5A H5AB . . 110.4 ?
C4A C5A H5AB . . 110.4 ?
H5AA C5A H5AB . . 108.6 ?
C3A C4C C5C . . 102.3(9) ?
C3A C4C H4CA . . 111.3 ?
C5C C4C H4CA . . 111.3 ?
C3A C4C H4CB . . 111.3 ?
C5C C4C H4CB . . 111.3 ?
H4CA C4C H4CB . . 109.2 ?
C6A C5C C4C . . 103.3(9) ?
C6A C5C H5CA . . 111.1 ?
C4C C5C H5CA . . 111.1 ?
C6A C5C H5CB . . 111.1 ?
C4C C5C H5CB . . 111.1 ?
H5CA C5C H5CB . . 109.1 ?
N2A C6A C5A . . 103.4(8) ?
N2A C6A C5C . . 102.1(6) ?
C5A C6A C5C . . 26.3(6) ?
N2A C6A H6AA . . 111.1 ?
C5A C6A H6AA . . 111.1 ?
C5C C6A H6AA . . 133.0 ?
N2A C6A H6AB . . 111.1 ?
C5A C6A H6AB . . 111.1 ?
C5C C6A H6AB . . 87.8 ?
H6AA C6A H6AB . . 109.0 ?
N2A C6A H6CA . . 113.4 ?
C5A C6A H6CA . . 87.0 ?
C5C C6A H6CA . . 111.0 ?
H6AA C6A H6CA . . 24.7 ?
H6AB C6A H6CA . . 125.8 ?
N2A C6A H6CB . . 110.5 ?
C5A C6A H6CB . . 131.2 ?
C5C C6A H6CB . . 110.4 ?
H6AA C6A H6CB . . 88.4 ?
H6AB C6A H6CB . . 23.5 ?
H6CA C6A H6CB . . 109.2 ?
N3A C7A C8A . . 101.7(6) ?
N3A C7A C8C . . 103.0(9) ?
C8A C7A C8C . . 23.7(11) ?
N3A C7A H7AA . . 111.4 ?
C8A C7A H7AA . . 111.4 ?
C8C C7A H7AA . . 89.5 ?
N3A C7A H7AB . . 111.4 ?
C8A C7A H7AB . . 111.4 ?
C8C C7A H7AB . . 130.0 ?
H7AA C7A H7AB . . 109.3 ?
N3A C7A H7CA . . 117.9 ?
C8A C7A H7CA . . 133.1 ?
C8C C7A H7CA . . 116.5 ?
H7AA C7A H7CA . . 32.5 ?
H7AB C7A H7CA . . 77.8 ?
N3A C7A H7CB . . 100.5 ?
C8A C7A H7CB . . 85.7 ?
C8C C7A H7CB . . 108.5 ?
H7AA C7A H7CB . . 138.7 ?
H7AB C7A H7CB . . 31.7 ?
H7CA C7A H7CB . . 109.0 ?
C9A C8A C7A . . 97.9(8) ?
C9A C8A H8AA . . 112.2 ?
C7A C8A H8AA . . 112.2 ?
C9A C8A H8AB . . 112.2 ?
C7A C8A H8AB . . 112.2 ?
H8AA C8A H8AB . . 109.8 ?
C10A C9A C8A . . 101.6(9) ?
C10A C9A H9AA . . 111.5 ?
C8A C9A H9AA . . 111.5 ?
C10A C9A H9AB . . 111.5 ?
C8A C9A H9AB . . 111.5 ?
H9AA C9A H9AB . . 109.3 ?
C9C C8C C7A . . 110.5(13) ?
C9C C8C H8CA . . 109.5 ?
C7A C8C H8CA . . 109.5 ?
C9C C8C H8CB . . 109.5 ?
C7A C8C H8CB . . 109.5 ?
H8CA C8C H8CB . . 108.1 ?
C10A C9C C8C . . 99.7(12) ?
C10A C9C H9CA . . 111.8 ?
C8C C9C H9CA . . 111.8 ?
C10A C9C H9CB . . 111.8 ?
C8C C9C H9CB . . 111.8 ?
H9CA C9C H9CB . . 109.6 ?
N3A C10A C9C . . 109.8(8) ?
N3A C10A C9A . . 102.4(6) ?
C9C C10A C9A . . 24.4(6) ?
N3A C10A H10A . . 111.3 ?
C9C C10A H10A . . 87.1 ?
C9A C10A H10A . . 111.3 ?
N3A C10A H10B . . 111.3 ?
C9C C10A H10B . . 125.3 ?
C9A C10A H10B . . 111.3 ?
H10A C10A H10B . . 109.2 ?
N3A C10A H10C . . 102.4 ?
C9C C10A H10C . . 105.7 ?
C9A C10A H10C . . 129.9 ?
H10A C10A H10C . . 18.6 ?
H10B C10A H10C . . 99.0 ?
N3A C10A H10D . . 116.4 ?
C9C C10A H10D . . 113.0 ?
C9A C10A H10D . . 98.2 ?
H10A C10A H10D . . 115.5 ?
H10B C10A H10D . . 13.1 ?
H10C C10A H10D . . 108.4 ?
O4A C11A N4A . . 125.6(4) ?
O4A C11A C12A . . 118.6(4) ?
N4A C11A C12A . . 115.8(4) ?
C11A C12A Cl4A . . 110.2(3) ?
C11A C12A Cl6A . . 112.4(3) ?
Cl4A C12A Cl6A . . 110.3(3) ?
C11A C12A Cl5A . . 106.0(3) ?
Cl4A C12A Cl5A . . 111.3(3) ?
Cl6A C12A Cl5A . . 106.5(3) ?
N5A C13A C14C . . 102.5(4) ?
N5A C13A C14A . . 102.2(4) ?
C14C C13A C14A . . 24.7(5) ?
N5A C13A H13A . . 111.3 ?
C14C C13A H13A . . 88.8 ?
C14A C13A H13A . . 111.3 ?
N5A C13A H13B . . 111.3 ?
C14C C13A H13B . . 131.2 ?
C14A C13A H13B . . 111.3 ?
H13A C13A H13B . . 109.2 ?
N5A C13A H13C . . 116.4 ?
C14C C13A H13C . . 114.9 ?
C14A C13A H13C . . 132.5 ?
H13A C13A H13C . . 30.2 ?
H13B C13A H13C . . 80.3 ?
N5A C13A H13D . . 103.1 ?
C14C C13A H13D . . 109.4 ?
C14A C13A H13D . . 85.7 ?
H13A C13A H13D . . 136.4 ?
H13B C13A H13D . . 30.3 ?
H13C C13A H13D . . 109.7 ?
C13A C14A C15A . . 95.4(5) ?
C13A C14A H14A . . 112.7 ?
C15A C14A H14A . . 112.7 ?
C13A C14A H14B . . 112.7 ?
C15A C14A H14B . . 112.7 ?
H14A C14A H14B . . 110.2 ?
C14A C15A C16A . . 102.3(6) ?
C14A C15A H15A . . 111.3 ?
C16A C15A H15A . . 111.3 ?
C14A C15A H15B . . 111.3 ?
C16A C15A H15B . . 111.3 ?
H15A C15A H15B . . 109.2 ?
C13A C14C C15C . . 112.9(6) ?
C13A C14C H14C . . 109.0 ?
C15C C14C H14C . . 109.0 ?
C13A C14C H14D . . 109.0 ?
C15C C14C H14D . . 109.0 ?
H14C C14C H14D . . 107.8 ?
C16A C15C C14C . . 100.2(5) ?
C16A C15C H15C . . 111.7 ?
C14C C15C H15C . . 111.7 ?
C16A C15C H15D . . 111.7 ?
C14C C15C H15D . . 111.7 ?
H15C C15C H15D . . 109.5 ?
N5A C16A C15C . . 109.6(4) ?
N5A C16A C15A . . 98.7(4) ?
C15C C16A C15A . . 23.5(4) ?
N5A C16A H16A . . 112.0 ?
C15C C16A H16A . . 88.6 ?
C15A C16A H16A . . 112.0 ?
N5A C16A H16B . . 112.0 ?
C15C C16A H16B . . 122.7 ?
C15A C16A H16B . . 112.0 ?
H16A C16A H16B . . 109.7 ?
N5A C16A H16C . . 102.0 ?
C15C C16A H16C . . 106.0 ?
C15A C16A H16C . . 129.4 ?
H16A C16A H16C . . 17.8 ?
H16B C16A H16C . . 102.0 ?
N5A C16A H16D . . 116.3 ?
C15C C16A H16D . . 113.6 ?
C15A C16A H16D . . 102.8 ?
H16A C16A H16D . . 113.6 ?
H16B C16A H16D . . 9.4 ?
H16C C16A H16D . . 108.3 ?
N6A C17A C18C . . 101.4(8) ?
N6A C17A C18A . . 99.5(6) ?
C18C C17A C18A . . 36.2(6) ?
N6A C17A H17A . . 111.9 ?
C18C C17A H17A . . 138.7 ?
C18A C17A H17A . . 111.9 ?
N6A C17A H17B . . 111.9 ?
C18C C17A H17B . . 78.0 ?
C18A C17A H17B . . 111.9 ?
H17A C17A H17B . . 109.6 ?
N6A C17A H17C . . 114.4 ?
C18C C17A H17C . . 118.5 ?
C18A C17A H17C . . 88.0 ?
H17A C17A H17C . . 24.2 ?
H17B C17A H17C . . 125.1 ?
N6A C17A H17D . . 106.4 ?
C18C C17A H17D . . 106.4 ?
C18A C17A H17D . . 139.0 ?
H17A C17A H17D . . 87.3 ?
H17B C17A H17D . . 28.4 ?
H17C C17A H17D . . 108.6 ?
C17A C18A C19A . . 99.4(10) ?
C17A C18A H18A . . 111.9 ?
C19A C18A H18A . . 111.9 ?
C17A C18A H18B . . 111.9 ?
C19A C18A H18B . . 111.9 ?
H18A C18A H18B . . 109.6 ?
C20A C19A C18A . . 99.0(9) ?
C20A C19A H19A . . 112.0 ?
C18A C19A H19A . . 112.0 ?
C20A C19A H19B . . 112.0 ?
C18A C19A H19B . . 112.0 ?
H19A C19A H19B . . 109.6 ?
C17A C18C C19C . . 108.6(11) ?
C17A C18C H18C . . 110.0 ?
C19C C18C H18C . . 110.0 ?
C17A C18C H18D . . 110.0 ?
C19C C18C H18D . . 110.0 ?
H18C C18C H18D . . 108.4 ?
C20A C19C C18C . . 101.0(12) ?
C20A C19C H19C . . 111.6 ?
C18C C19C H19C . . 111.6 ?
C20A C19C H19D . . 111.6 ?
C18C C19C H19D . . 111.6 ?
H19C C19C H19D . . 109.4 ?
N6A C20A C19C . . 108.0(7) ?
N6A C20A C19A . . 101.1(7) ?
C19C C20A C19A . . 16.0(14) ?
N6A C20A H20A . . 111.5 ?
C19C C20A H20A . . 119.8 ?
C19A C20A H20A . . 111.5 ?
N6A C20A H20B . . 111.5 ?
C19C C20A H20B . . 95.6 ?
C19A C20A H20B . . 111.5 ?
H20A C20A H20B . . 109.4 ?
N6A C20A H20C . . 105.8 ?
C19C C20A H20C . . 106.4 ?
C19A C20A H20C . . 95.1 ?
H20A C20A H20C . . 19.8 ?
H20B C20A H20C . . 127.7 ?
N6A C20A H20D . . 114.8 ?
C19C C20A H20D . . 112.7 ?
C19A C20A H20D . . 128.0 ?
H20A C20A H20D . . 89.4 ?
H20B C20A H20D . . 21.2 ?
H20C C20A H20D . . 108.7 ?
O6A C21A N7A . . 125.4(4) ?
O6A C21A C22A . . 120.5(4) ?
N7A C21A C22A . . 114.2(4) ?
C21A C22A Cl9A . . 111.2(3) ?
C21A C22A Cl8A . . 110.8(3) ?
Cl9A C22A Cl8A . . 109.9(3) ?
C21A C22A Cl7A . . 107.3(3) ?
Cl9A C22A Cl7A . . 109.5(3) ?
Cl8A C22A Cl7A . . 108.0(3) ?
N8A C23A C24A . . 105.6(3) ?
N8A C23A C24C . . 106.4(5) ?
C24A C23A C24C . . 26.7(5) ?
N8A C23A H23A . . 110.6 ?
C24A C23A H23A . . 110.6 ?
C24C C23A H23A . . 131.1 ?
N8A C23A H23B . . 110.6 ?
C24A C23A H23B . . 110.6 ?
C24C C23A H23B . . 86.0 ?
H23A C23A H23B . . 108.8 ?
N8A C23A H23C . . 102.0 ?
C24A C23A H23C . . 106.7 ?
C24C C23A H23C . . 130.6 ?
H23A C23A H23C . . 11.8 ?
H23B C23A H23C . . 120.2 ?
N8A C23A H23D . . 115.8 ?
C24A C23A H23D . . 116.8 ?
C24C C23A H23D . . 94.2 ?
H23A C23A H23D . . 97.3 ?
H23B C23A H23D . . 11.5 ?
H23C C23A H23D . . 108.7 ?
C25A C24A C23A . . 104.3(4) ?
C25A C24A H24A . . 110.9 ?
C23A C24A H24A . . 110.9 ?
C25A C24A H24B . . 110.9 ?
C23A C24A H24B . . 110.9 ?
H24A C24A H24B . . 108.9 ?
C24A C25A C26A . . 104.9(4) ?
C24A C25A H25A . . 110.8 ?
C26A C25A H25A . . 110.8 ?
C24A C25A H25B . . 110.8 ?
C26A C25A H25B . . 110.8 ?
H25A C25A H25B . . 108.8 ?
C25C C24C C23A . . 100.1(6) ?
C25C C24C H24C . . 111.8 ?
C23A C24C H24C . . 111.8 ?
C25C C24C H24D . . 111.8 ?
C23A C24C H24D . . 111.8 ?
H24C C24C H24D . . 109.5 ?
C26A C25C C24C . . 106.2(6) ?
C26A C25C H25C . . 110.5 ?
C24C C25C H25C . . 110.5 ?
C26A C25C H25D . . 110.5 ?
C24C C25C H25D . . 110.5 ?
H25C C25C H25D . . 108.7 ?
N8A C26A C25C . . 103.5(5) ?
N8A C26A C25A . . 102.2(4) ?
C25C C26A C25A . . 22.3(6) ?
N8A C26A H26A . . 111.3 ?
C25C C26A H26A . . 90.7 ?
C25A C26A H26A . . 111.3 ?
N8A C26A H26B . . 111.3 ?
C25C C26A H26B . . 128.8 ?
C25A C26A H26B . . 111.3 ?
H26A C26A H26B . . 109.2 ?
N8A C26A H26C . . 119.3 ?
C25C C26A H26C . . 113.6 ?
C25A C26A H26C . . 129.4 ?
H26A C26A H26C . . 29.2 ?
H26B C26A H26C . . 80.5 ?
N8A C26A H26D . . 99.0 ?
C25C C26A H26D . . 112.2 ?
C25A C26A H26D . . 90.8 ?
H26A C26A H26D . . 136.6 ?
H26B C26A H26D . . 28.1 ?
H26C C26A H26D . . 108.4 ?
N9A C27A C28A . . 101.7(4) ?
N9A C27A H27A . . 111.4 ?
C28A C27A H27A . . 111.4 ?
N9A C27A H27B . . 111.4 ?
C28A C27A H27B . . 111.4 ?
H27A C27A H27B . . 109.3 ?
C29A C28A C27A . . 105.9(5) ?
C29A C28A H28A . . 110.5 ?
C27A C28A H28A . . 110.5 ?
C29A C28A H28B . . 110.5 ?
C27A C28A H28B . . 110.5 ?
H28A C28A H28B . . 108.7 ?
C28A C29A C30A . . 102.3(5) ?
C28A C29A H29A . . 111.3 ?
C30A C29A H29A . . 111.3 ?
C28A C29A H29B . . 111.3 ?
C30A C29A H29B . . 111.3 ?
H29A C29A H29B . . 109.2 ?
N9A C30A C29A . . 106.4(4) ?
N9A C30A H30A . . 110.4 ?
C29A C30A H30A . . 110.4 ?
N9A C30A H30B . . 110.4 ?
C29A C30A H30B . . 110.4 ?
H30A C30A H30B . . 108.6 ?
O3B Er1B O5B . . 87.32(9) ?
O3B Er1B O1B . . 88.74(9) ?
O5B Er1B O1B . . 88.51(9) ?
O3B Er1B Cl21 . . 88.78(7) ?
O5B Er1B Cl21 . . 173.35(7) ?
O1B Er1B Cl21 . . 86.02(6) ?
O3B Er1B Cl23 . . 87.43(6) ?
O5B Er1B Cl23 . . 89.18(7) ?
O1B Er1B Cl23 . . 175.61(6) ?
Cl21 Er1B Cl23 . . 96.03(3) ?
O3B Er1B Cl22 . . 172.28(7) ?
O5B Er1B Cl22 . . 85.81(7) ?
O1B Er1B Cl22 . . 87.57(7) ?
Cl21 Er1B Cl22 . . 97.72(4) ?
Cl23 Er1B Cl22 . . 95.98(4) ?
O1B P1B N2B . . 108.75(15) ?
O1B P1B N3B . . 120.37(16) ?
N2B P1B N3B . . 106.86(17) ?
O1B P1B N1B . . 103.07(14) ?
N2B P1B N1B . . 114.02(16) ?
N3B P1B N1B . . 103.95(16) ?
O3B P2B N5B . . 119.56(15) ?
O3B P2B N6B . . 108.51(15) ?
N5B P2B N6B . . 107.00(16) ?
O3B P2B N4B . . 103.28(14) ?
N5B P2B N4B . . 104.35(15) ?
N6B P2B N4B . . 114.40(16) ?
O5B P3B N9B . . 108.8(2) ?
O5B P3B N8B . . 119.6(2) ?
N9B P3B N8B . . 107.6(3) ?
O5B P3B N7B . . 103.41(15) ?
N9B P3B N7B . . 113.9(2) ?
N8B P3B N7B . . 103.7(2) ?
P1B O1B Er1B . . 150.80(15) ?
C1B O2B Cl4B . 1_455 122.5(3) ?
P2B O3B Er1B . . 151.27(15) ?
P3B O5B Er1B . . 154.87(16) ?
C1B N1B P1B . . 126.1(3) ?
C1B N1B H1BA . . 117.0 ?
P1B N1B H1BA . . 117.0 ?
C3B N2B C6B . . 111.9(3) ?
C3B N2B P1B . . 120.7(2) ?
C6B N2B P1B . . 125.8(3) ?
C10B N3B C7B . . 109.8(3) ?
C10B N3B P1B . . 121.6(3) ?
C7B N3B P1B . . 121.4(3) ?
C11B N4B P2B . . 125.9(3) ?
C11B N4B H4BC . . 117.1 ?
P2B N4B H4BC . . 117.1 ?
C13B N5B C16B . . 110.3(3) ?
C13B N5B P2B . . 122.3(2) ?
C16B N5B P2B . . 122.9(3) ?
C17B N6B C20B . . 109.8(3) ?
C17B N6B P2B . . 127.1(3) ?
C20B N6B P2B . . 120.3(3) ?
C21B N7B P3B . . 125.5(3) ?
C21B N7B H7BC . . 117.2 ?
P3B N7B H7BC . . 117.2 ?
C23B N8B C26B . . 109.0(4) ?
C23B N8B P3B . . 123.1(4) ?
C26B N8B P3B . . 121.1(4) ?
C30B N9B C27B . . 109.4(4) ?
C30B N9B P3B . . 120.9(3) ?
C27B N9B P3B . . 129.0(4) ?
O2B C1B N1B . . 125.8(4) ?
O2B C1B C2B . . 118.8(3) ?
N1B C1B C2B . . 115.4(3) ?
C1B C2B Cl1B . . 107.6(3) ?
C1B C2B Cl2B . . 110.5(3) ?
Cl1B C2B Cl2B . . 110.1(2) ?
C1B C2B Cl3B . . 110.1(3) ?
Cl1B C2B Cl3B . . 109.7(2) ?
Cl2B C2B Cl3B . . 108.8(2) ?
N2B C3B C4B . . 105.0(3) ?
N2B C3B H3BA . . 110.8 ?
C4B C3B H3BA . . 110.8 ?
N2B C3B H3BB . . 110.8 ?
C4B C3B H3BB . . 110.8 ?
H3BA C3B H3BB . . 108.8 ?
C5B C4B C3B . . 104.0(4) ?
C5B C4B H4BA . . 111.0 ?
C3B C4B H4BA . . 111.0 ?
C5B C4B H4BB . . 111.0 ?
C3B C4B H4BB . . 111.0 ?
H4BA C4B H4BB . . 109.0 ?
C6B C5B C4B . . 106.2(4) ?
C6B C5B H5BA . . 110.5 ?
C4B C5B H5BA . . 110.5 ?
C6B C5B H5BB . . 110.5 ?
C4B C5B H5BB . . 110.5 ?
H5BA C5B H5BB . . 108.7 ?
N2B C6B C5B . . 102.1(3) ?
N2B C6B H6BA . . 111.3 ?
C5B C6B H6BA . . 111.3 ?
N2B C6B H6BB . . 111.3 ?
C5B C6B H6BB . . 111.3 ?
H6BA C6B H6BB . . 109.2 ?
N3B C7B C8D . . 103.6(7) ?
N3B C7B C8B . . 103.6(8) ?
C8D C7B C8B . . 25.9(6) ?
N3B C7B H7BA . . 111.0 ?
C8D C7B H7BA . . 131.9 ?
C8B C7B H7BA . . 111.0 ?
N3B C7B H7BB . . 111.0 ?
C8D C7B H7BB . . 87.5 ?
C8B C7B H7BB . . 111.0 ?
H7BA C7B H7BB . . 109.0 ?
N3B C7B H7DA . . 109.7 ?
C8D C7B H7DA . . 108.3 ?
C8B C7B H7DA . . 84.3 ?
H7BA C7B H7DA . . 28.6 ?
H7BB C7B H7DA . . 130.9 ?
N3B C7B H7DB . . 111.8 ?
C8D C7B H7DB . . 114.4 ?
C8B C7B H7DB . . 134.2 ?
H7BA C7B H7DB . . 82.7 ?
H7BB C7B H7DB . . 28.8 ?
H7DA C7B H7DB . . 108.9 ?
C7B C8B C9B . . 106.5(11) ?
C7B C8B H8BA . . 110.4 ?
C9B C8B H8BA . . 110.4 ?
C7B C8B H8BB . . 110.4 ?
C9B C8B H8BB . . 110.4 ?
H8BA C8B H8BB . . 108.6 ?
C8B C9B C10B . . 99.5(10) ?
C8B C9B H9BA . . 111.9 ?
C10B C9B H9BA . . 111.9 ?
C8B C9B H9BB . . 111.9 ?
C10B C9B H9BB . . 111.9 ?
H9BA C9B H9BB . . 109.6 ?
C7B C8D C9D . . 101.3(9) ?
C7B C8D H8DA . . 111.5 ?
C9D C8D H8DA . . 111.5 ?
C7B C8D H8DB . . 111.5 ?
C9D C8D H8DB . . 111.5 ?
H8DA C8D H8DB . . 109.3 ?
C8D C9D C10B . . 101.3(9) ?
C8D C9D H9DA . . 111.5 ?
C10B C9D H9DA . . 111.5 ?
C8D C9D H9DB . . 111.5 ?
C10B C9D H9DB . . 111.5 ?
H9DA C9D H9DB . . 109.3 ?
N3B C10B C9B . . 107.5(8) ?
N3B C10B C9D . . 104.9(6) ?
C9B C10B C9D . . 22.7(6) ?
N3B C10B H10E . . 110.2 ?
C9B C10B H10E . . 110.2 ?
C9D C10B H10E . . 129.9 ?
N3B C10B H10F . . 110.2 ?
C9B C10B H10F . . 110.2 ?
C9D C10B H10F . . 90.9 ?
H10E C10B H10F . . 108.5 ?
N3B C10B H10K . . 111.2 ?
C9B C10B H10K . . 91.1 ?
C9D C10B H10K . . 112.4 ?
H10E C10B H10K . . 20.5 ?
H10F C10B H10K . . 124.1 ?
N3B C10B H10L . . 110.9 ?
C9B C10B H10L . . 125.3 ?
C9D C10B H10L . . 108.3 ?
H10E C10B H10L . . 91.4 ?
H10F C10B H10L . . 18.8 ?
H10K C10B H10L . . 109.1 ?
O4B C11B N4B . . 123.6(4) ?
O4B C11B C12B . . 120.7(4) ?
N4B C11B C12B . . 115.7(4) ?
C11B C12B Cl6B . . 112.2(3) ?
C11B C12B Cl4B . . 108.7(3) ?
Cl6B C12B Cl4B . . 111.0(3) ?
C11B C12B Cl5B . . 107.4(3) ?
Cl6B C12B Cl5B . . 108.2(3) ?
Cl4B C12B Cl5B . . 109.2(3) ?
N5B C13B C14D . . 104.9(7) ?
N5B C13B C14B . . 102.1(5) ?
C14D C13B C14B . . 27.0(6) ?
N5B C13B H13E . . 111.3 ?
C14D C13B H13E . . 85.8 ?
C14B C13B H13E . . 111.3 ?
N5B C13B H13F . . 111.3 ?
C14D C13B H13F . . 131.1 ?
C14B C13B H13F . . 111.3 ?
H13E C13B H13F . . 109.2 ?
N5B C13B H13K . . 110.0 ?
C14D C13B H13K . . 108.0 ?
C14B C13B H13K . . 131.9 ?
H13E C13B H13K . . 23.1 ?
H13F C13B H13K . . 89.4 ?
N5B C13B H13L . . 111.0 ?
C14D C13B H13L . . 114.3 ?
C14B C13B H13L . . 91.4 ?
H13E C13B H13L . . 125.4 ?
H13F C13B H13L . . 21.1 ?
H13K C13B H13L . . 108.5 ?
C15B C14B C13B . . 98.0(6) ?
C15B C14B H14E . . 112.2 ?
C13B C14B H14E . . 112.2 ?
C15B C14B H14F . . 112.2 ?
C13B C14B H14F . . 112.2 ?
H14E C14B H14F . . 109.8 ?
C14B C15B C16B . . 100.5(7) ?
C14B C15B H15E . . 111.7 ?
C16B C15B H15E . . 111.7 ?
C14B C15B H15F . . 111.7 ?
C16B C15B H15F . . 111.7 ?
H15E C15B H15F . . 109.4 ?
C15D C14D C13B . . 106.7(10) ?
C15D C14D H14G . . 110.4 ?
C13B C14D H14G . . 110.4 ?
C15D C14D H14H . . 110.4 ?
C13B C14D H14H . . 110.4 ?
H14G C14D H14H . . 108.6 ?
C14D C15D C16B . . 101.8(9) ?
C14D C15D H15G . . 111.4 ?
C16B C15D H15G . . 111.4 ?
C14D C15D H15H . . 111.4 ?
C16B C15D H15H . . 111.4 ?
H15G C15D H15H . . 109.3 ?
N5B C16B C15D . . 107.1(7) ?
N5B C16B C15B . . 101.5(5) ?
C15D C16B C15B . . 23.9(9) ?
N5B C16B H16E . . 111.5 ?
C15D C16B H16E . . 88.1 ?
C15B C16B H16E . . 111.5 ?
N5B C16B H16F . . 111.5 ?
C15D C16B H16F . . 126.9 ?
C15B C16B H16F . . 111.5 ?
H16E C16B H16F . . 109.3 ?
N5B C16B H16K . . 109.8 ?
C15D C16B H16K . . 105.9 ?
C15B C16B H16K . . 128.6 ?
H16E C16B H16K . . 18.6 ?
H16F C16B H16K . . 93.8 ?
N5B C16B H16L . . 110.4 ?
C15D C16B H16L . . 115.0 ?
C15B C16B H16L . . 96.9 ?
H16E C16B H16L . . 122.3 ?
H16F C16B H16L . . 15.8 ?
H16K C16B H16L . . 108.4 ?
N6B C17B C18B . . 103.9(8) ?
N6B C17B C18D . . 101.5(5) ?
C18B C17B C18D . . 20.2(11) ?
N6B C17B H17E . . 111.0 ?
C18B C17B H17E . . 111.0 ?
C18D C17B H17E . . 93.9 ?
N6B C17B H17F . . 111.0 ?
C18B C17B H17F . . 111.0 ?
C18D C17B H17F . . 129.0 ?
H17E C17B H17F . . 109.0 ?
N6B C17B H17K . . 112.1 ?
C18B C17B H17K . . 126.9 ?
C18D C17B H17K . . 111.9 ?
H17E C17B H17K . . 19.3 ?
H17F C17B H17K . . 91.4 ?
N6B C17B H17L . . 112.8 ?
C18B C17B H17L . . 89.4 ?
C18D C17B H17L . . 108.5 ?
H17E C17B H17L . . 124.7 ?
H17F C17B H17L . . 22.3 ?
H17K C17B H17L . . 109.9 ?
C19B C18B C17B . . 113.5(12) ?
C19B C18B H18E . . 108.9 ?
C17B C18B H18E . . 108.9 ?
C19B C18B H18F . . 108.9 ?
C17B C18B H18F . . 108.9 ?
H18E C18B H18F . . 107.7 ?
C20B C19B C18B . . 100.8(11) ?
C20B C19B H19E . . 111.6 ?
C18B C19B H19E . . 111.6 ?
C20B C19B H19F . . 111.6 ?
C18B C19B H19F . . 111.6 ?
H19E C19B H19F . . 109.4 ?
C17B C18D C19D . . 95.0(8) ?
C17B C18D H18G . . 112.7 ?
C19D C18D H18G . . 112.7 ?
C17B C18D H18H . . 112.7 ?
C19D C18D H18H . . 112.7 ?
H18G C18D H18H . . 110.2 ?
C20B C19D C18D . . 101.1(8) ?
C20B C19D H19G . . 111.5 ?
C18D C19D H19G . . 111.6 ?
C20B C19D H19H . . 111.5 ?
C18D C19D H19H . . 111.5 ?
H19G C19D H19H . . 109.4 ?
N6B C20B C19B . . 111.5(8) ?
N6B C20B C19D . . 99.1(6) ?
C19B C20B C19D . . 22.0(9) ?
N6B C20B H20E . . 109.3 ?
C19B C20B H20E . . 109.3 ?
C19D C20B H20E . . 98.2 ?
N6B C20B H20F . . 109.3 ?
C19B C20B H20F . . 109.3 ?
C19D C20B H20F . . 131.3 ?
H20E C20B H20F . . 108.0 ?
N6B C20B H20K . . 110.7 ?
C19B C20B H20K . . 120.0 ?
C19D C20B H20K . . 111.8 ?
H20E C20B H20K . . 14.5 ?
H20F C20B H20K . . 94.3 ?
N6B C20B H20L . . 112.3 ?
C19B C20B H20L . . 91.6 ?
C19D C20B H20L . . 113.4 ?
H20E C20B H20L . . 121.5 ?
H20F C20B H20L . . 18.8 ?
H20K C20B H20L . . 109.3 ?
O6B C21B N7B . . 126.3(5) ?
O6B C21B C22B . . 121.4(4) ?
N7B C21B C22B . . 112.3(4) ?
C21B C22B Cl8B . . 111.9(3) ?
C21B C22B Cl9B . . 112.5(3) ?
Cl8B C22B Cl9B . . 107.8(3) ?
C21B C22B Cl7B . . 111.1(4) ?
Cl8B C22B Cl7B . . 106.8(3) ?
Cl9B C22B Cl7B . . 106.4(3) ?
N8B C23B C24B . . 113.6(6) ?
N8B C23B C24D . . 94.4(6) ?
C24B C23B C24D . . 23.2(6) ?
N8B C23B H23E . . 108.9 ?
C24B C23B H23E . . 108.9 ?
C24D C23B H23E . . 129.9 ?
N8B C23B H23F . . 108.9 ?
C24B C23B H23F . . 108.8 ?
C24D C23B H23F . . 105.4 ?
H23E C23B H23F . . 107.7 ?
N8B C23B H23K . . 111.3 ?
C24B C23B H23K . . 95.3 ?
C24D C23B H23K . . 115.5 ?
H23E C23B H23K . . 14.6 ?
H23F C23B H23K . . 118.6 ?
N8B C23B H23L . . 109.5 ?
C24B C23B H23L . . 117.8 ?
C24D C23B H23L . . 116.8 ?
H23E C23B H23L . . 96.7 ?
H23F C23B H23L . . 11.8 ?
H23K C23B H23L . . 108.5 ?
C23B C24B C25B . . 100.7(7) ?
C23B C24B H24E . . 111.6 ?
C25B C24B H24E . . 111.6 ?
C23B C24B H24H . . 111.7 ?
C25B C24B H24H . . 111.6 ?
H24E C24B H24H . . 109.4 ?
C24B C25B C26B . . 112.4(8) ?
C24B C25B H25E . . 109.1 ?
C26B C25B H25E . . 109.1 ?
C24B C25B H25F . . 109.1 ?
C26B C25B H25F . . 109.1 ?
H25E C25B H25F . . 107.9 ?
C25D C24D C23B . . 104.5(8) ?
C25D C24D H24F . . 110.8 ?
C23B C24D H24F . . 110.8 ?
C25D C24D H24G . . 110.9 ?
C23B C24D H24G . . 110.9 ?
H24F C24D H24G . . 108.9 ?
C26B C25D C24D . . 86.9(7) ?
C26B C25D H25G . . 114.2 ?
C24D C25D H25G . . 114.2 ?
C26B C25D H25H . . 114.2 ?
C24D C25D H25H . . 114.1 ?
H25G C25D H25H . . 111.3 ?
N8B C26B C25D . . 105.1(6) ?
N8B C26B C25B . . 104.3(6) ?
C25D C26B C25B . . 23.7(6) ?
N8B C26B H26E . . 110.9 ?
C25D C26B H26E . . 129.5 ?
C25B C26B H26E . . 110.9 ?
N8B C26B H26F . . 110.9 ?
C25D C26B H26F . . 89.1 ?
C25B C26B H26F . . 110.9 ?
H26E C26B H26F . . 108.9 ?
N8B C26B H26K . . 112.5 ?
C25D C26B H26K . . 117.1 ?
C25B C26B H26K . . 97.0 ?
H26E C26B H26K . . 14.4 ?
H26F C26B H26K . . 119.4 ?
N8B C26B H26L . . 111.3 ?
C25D C26B H26L . . 101.2 ?
C25B C26B H26L . . 121.9 ?
H26E C26B H26L . . 97.5 ?
H26F C26B H26L . . 12.8 ?
H26K C26B H26L . . 109.1 ?
N9B C27B C28D . . 102.4(5) ?
N9B C27B C28B . . 98.7(5) ?
C28D C27B C28B . . 26.0(5) ?
N9B C27B H27C . . 112.0 ?
C28D C27B H27C . . 130.9 ?
C28B C27B H27C . . 112.0 ?
N9B C27B H27D . . 112.0 ?
C28D C27B H27D . . 87.2 ?
C28B C27B H27D . . 112.0 ?
H27C C27B H27D . . 109.7 ?
N9B C27B H27E . . 109.7 ?
C28D C27B H27E . . 112.6 ?
C28B C27B H27E . . 90.4 ?
H27C C27B H27E . . 23.0 ?
H27D C27B H27E . . 128.0 ?
N9B C27B H27F . . 110.8 ?
C28D C27B H27F . . 112.6 ?
C28B C27B H27F . . 135.7 ?
H27C C27B H27F . . 87.1 ?
H27D C27B H27F . . 26.3 ?
H27E C27B H27F . . 108.7 ?
C29B C28B C27B . . 95.9(6) ?
C29B C28B H28C . . 112.6 ?
C27B C28B H28C . . 112.6 ?
C29B C28B H28D . . 112.6 ?
C27B C28B H28D . . 112.6 ?
H28C C28B H28D . . 110.1 ?
C30B C29B C28B . . 98.2(6) ?
C30B C29B H29C . . 112.1 ?
C28B C29B H29C . . 112.1 ?
C30B C29B H29D . . 112.1 ?
C28B C29B H29D . . 112.1 ?
H29C C29B H29D . . 109.8 ?
C27B C28D C29D . . 114.6(6) ?
C27B C28D H28E . . 108.6 ?
C29D C28D H28E . . 108.6 ?
C27B C28D H28F . . 108.6 ?
C29D C28D H28F . . 108.6 ?
H28E C28D H28F . . 107.6 ?
C28D C29D C30B . . 98.1(6) ?
C28D C29D H29E . . 112.2 ?
C30B C29D H29E . . 112.2 ?
C28D C29D H29F . . 112.2 ?
C30B C29D H29F . . 112.2 ?
H29E C29D H29F . . 109.8 ?
N9B C30B C29D . . 111.7(5) ?
N9B C30B C29B . . 101.0(5) ?
C29D C30B C29B . . 24.1(6) ?
N9B C30B H30C . . 111.6 ?
C29D C30B H30C . . 122.6 ?
C29B C30B H30C . . 111.6 ?
N9B C30B H30D . . 111.6 ?
C29D C30B H30D . . 87.4 ?
C29B C30B H30D . . 111.6 ?
H30C C30B H30D . . 109.4 ?
N9B C30B H30E . . 110.1 ?
C29D C30B H30E . . 113.0 ?
C29B C30B H30E . . 98.8 ?
H30C C30B H30E . . 14.1 ?
H30D C30B H30E . . 121.3 ?
N9B C30B H30F . . 109.2 ?
C29D C30B H30F . . 104.4 ?
C29B C30B H30F . . 128.4 ?
H30C C30B H30F . . 95.0 ?
H30D C30B H30F . . 17.9 ?
H30E C30B H30F . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1A O3A . 2.229(2) ?
Er1A O5A . 2.247(2) ?
Er1A O1A . 2.258(2) ?
Er1A Cl12 . 2.5938(11) ?
Er1A Cl13 . 2.6036(11) ?
Er1A Cl11 . 2.6078(11) ?
Cl1A C2A . 1.772(5) ?
Cl2A C2A . 1.755(4) ?
Cl3A C2A . 1.769(4) ?
Cl4A C12A . 1.724(5) ?
Cl5A C12A . 1.785(6) ?
Cl6A C12A . 1.754(5) ?
Cl7A C22A . 1.782(5) ?
Cl8A C22A . 1.743(5) ?
Cl9A C22A . 1.730(5) ?
P1A O1A . 1.481(2) ?
P1A N2A . 1.604(3) ?
P1A N3A . 1.613(3) ?
P1A N1A . 1.693(3) ?
P2A O3A . 1.480(2) ?
P2A N5A . 1.603(4) ?
P2A N6A . 1.605(3) ?
P2A N4A . 1.685(3) ?
P3A O5A . 1.480(2) ?
P3A N8A . 1.595(4) ?
P3A N9A . 1.602(3) ?
P3A N7A . 1.687(3) ?
O2A C1A . 1.201(4) ?
O4A C11A . 1.191(5) ?
O6A C21A . 1.196(5) ?
N1A C1A . 1.354(4) ?
N1A H1AA . 0.8600 ?
N2A C3A . 1.457(5) ?
N2A C6A . 1.487(5) ?
N3A C10A . 1.468(5) ?
N3A C7A . 1.491(5) ?
N4A C11A . 1.358(5) ?
N4A H4AC . 0.8600 ?
N5A C16A . 1.481(5) ?
N5A C13A . 1.488(5) ?
N6A C20A . 1.474(5) ?
N6A C17A . 1.488(5) ?
N7A C21A . 1.366(5) ?
N7A H7AC . 0.8600 ?
N8A C26A . 1.485(5) ?
N8A C23A . 1.484(6) ?
N9A C30A . 1.455(6) ?
N9A C27A . 1.483(5) ?
C1A C2A . 1.548(5) ?
C3A C4C . 1.535(5) ?
C3A C4A . 1.538(5) ?
C3A H3AA . 0.9700 ?
C3A H3AB . 0.9700 ?
C3A H3CA . 0.9699 ?
C3A H3CB . 0.9702 ?
C4A C5A . 1.540(5) ?
C4A H4AA . 0.9700 ?
C4A H4AB . 0.9700 ?
C5A C6A . 1.528(5) ?
C5A H5AA . 0.9700 ?
C5A H5AB . 0.9700 ?
C4C C5C . 1.538(5) ?
C4C H4CA . 0.9700 ?
C4C H4CB . 0.9700 ?
C5C C6A . 1.529(5) ?
C5C H5CA . 0.9700 ?
C5C H5CB . 0.9700 ?
C6A H6AA . 0.9700 ?
C6A H6AB . 0.9700 ?
C6A H6CA . 0.9702 ?
C6A H6CB . 0.9700 ?
C7A C8A . 1.537(5) ?
C7A C8C . 1.540(5) ?
C7A H7AA . 0.9700 ?
C7A H7AB . 0.9700 ?
C7A H7CA . 0.9701 ?
C7A H7CB . 0.9701 ?
C8A C9A . 1.536(5) ?
C8A H8AA . 0.9700 ?
C8A H8AB . 0.9700 ?
C9A C10A . 1.534(5) ?
C9A H9AA . 0.9700 ?
C9A H9AB . 0.9700 ?
C8C C9C . 1.535(5) ?
C8C H8CA . 0.9700 ?
C8C H8CB . 0.9700 ?
C9C C10A . 1.529(5) ?
C9C H9CA . 0.9700 ?
C9C H9CB . 0.9700 ?
C10A H10A . 0.9700 ?
C10A H10B . 0.9700 ?
C10A H10C . 0.9700 ?
C10A H10D . 0.9699 ?
C11A C12A . 1.554(6) ?
C13A C14C . 1.510(5) ?
C13A C14A . 1.524(5) ?
C13A H13A . 0.9700 ?
C13A H13B . 0.9700 ?
C13A H13C . 0.9701 ?
C13A H13D . 0.9696 ?
C14A C15A . 1.542(5) ?
C14A H14A . 0.9700 ?
C14A H14B . 0.9700 ?
C15A C16A . 1.543(5) ?
C15A H15A . 0.9700 ?
C15A H15B . 0.9700 ?
C14C C15C . 1.529(5) ?
C14C H14C . 0.9700 ?
C14C H14D . 0.9700 ?
C15C C16A . 1.525(5) ?
C15C H15C . 0.9700 ?
C15C H15D . 0.9700 ?
C16A H16A . 0.9700 ?
C16A H16B . 0.9700 ?
C16A H16C . 0.9701 ?
C16A H16D . 0.9700 ?
C17A C18C . 1.530(5) ?
C17A C18A . 1.531(5) ?
C17A H17A . 0.9700 ?
C17A H17B . 0.9700 ?
C17A H17C . 0.9701 ?
C17A H17D . 0.9698 ?
C18A C19A . 1.542(5) ?
C18A H18A . 0.9700 ?
C18A H18B . 0.9700 ?
C19A C20A . 1.534(5) ?
C19A H19A . 0.9700 ?
C19A H19B . 0.9700 ?
C18C C19C . 1.542(5) ?
C18C H18C . 0.9700 ?
C18C H18D . 0.9700 ?
C19C C20A . 1.532(5) ?
C19C H19C . 0.9700 ?
C19C H19D . 0.9700 ?
C20A H20A . 0.9700 ?
C20A H20B . 0.9700 ?
C20A H20C . 0.9700 ?
C20A H20D . 0.9698 ?
C21A C22A . 1.548(6) ?
C23A C24A . 1.532(5) ?
C23A C24C . 1.531(5) ?
C23A H23A . 0.9700 ?
C23A H23B . 0.9700 ?
C23A H23C . 0.9701 ?
C23A H23D . 0.9700 ?
C24A C25A . 1.528(5) ?
C24A H24A . 0.9700 ?
C24A H24B . 0.9700 ?
C25A C26A . 1.507(5) ?
C25A H25A . 0.9700 ?
C25A H25B . 0.9700 ?
C24C C25C . 1.528(5) ?
C24C H24C . 0.9700 ?
C24C H24D . 0.9700 ?
C25C C26A . 1.533(5) ?
C25C H25C . 0.9700 ?
C25C H25D . 0.9700 ?
C26A H26A . 0.9700 ?
C26A H26B . 0.9700 ?
C26A H26C . 0.9700 ?
C26A H26D . 0.9700 ?
C27A C28A . 1.531(4) ?
C27A H27A . 0.9700 ?
C27A H27B . 0.9700 ?
C28A C29A . 1.521(4) ?
C28A H28A . 0.9700 ?
C28A H28B . 0.9700 ?
C29A C30A . 1.525(4) ?
C29A H29A . 0.9700 ?
C29A H29B . 0.9700 ?
C30A H30A . 0.9700 ?
C30A H30B . 0.9700 ?
Er1B O3B . 2.232(2) ?
Er1B O5B . 2.238(2) ?
Er1B O1B . 2.267(2) ?
Er1B Cl21 . 2.5963(10) ?
Er1B Cl23 . 2.6012(11) ?
Er1B Cl22 . 2.6153(11) ?
Cl1B C2B . 1.740(5) ?
Cl2B C2B . 1.743(4) ?
Cl3B C2B . 1.753(4) ?
Cl4B C12B . 1.749(5) ?
Cl5B C12B . 1.761(6) ?
Cl6B C12B . 1.735(5) ?
Cl7B C22B . 1.799(5) ?
Cl8B C22B . 1.775(5) ?
Cl9B C22B . 1.777(5) ?
P1B O1B . 1.476(2) ?
P1B N2B . 1.606(3) ?
P1B N3B . 1.610(3) ?
P1B N1B . 1.693(3) ?
P2B O3B . 1.486(3) ?
P2B N5B . 1.598(3) ?
P2B N6B . 1.598(3) ?
P2B N4B . 1.692(3) ?
P3B O5B . 1.471(3) ?
P3B N9B . 1.569(4) ?
P3B N8B . 1.605(4) ?
P3B N7B . 1.692(3) ?
O2B C1B . 1.216(4) ?
O4B C11B . 1.218(5) ?
O6B C21B . 1.184(5) ?
N1B C1B . 1.342(4) ?
N1B H1BA . 0.8600 ?
N2B C3B . 1.469(5) ?
N2B C6B . 1.497(5) ?
N3B C10B . 1.460(5) ?
N3B C7B . 1.479(5) ?
N4B C11B . 1.356(5) ?
N4B H4BC . 0.8600 ?
N5B C13B . 1.469(5) ?
N5B C16B . 1.480(5) ?
N6B C17B . 1.489(5) ?
N6B C20B . 1.497(5) ?
N7B C21B . 1.355(5) ?
N7B H7BC . 0.8600 ?
N8B C23B . 1.471(7) ?
N8B C26B . 1.497(7) ?
N9B C30B . 1.487(7) ?
N9B C27B . 1.503(6) ?
C1B C2B . 1.560(5) ?
C3B C4B . 1.528(4) ?
C3B H3BA . 0.9700 ?
C3B H3BB . 0.9700 ?
C4B C5B . 1.517(4) ?
C4B H4BA . 0.9700 ?
C4B H4BB . 0.9700 ?
C5B C6B . 1.516(4) ?
C5B H5BA . 0.9700 ?
C5B H5BB . 0.9700 ?
C6B H6BA . 0.9700 ?
C6B H6BB . 0.9700 ?
C7B C8D . 1.531(5) ?
C7B C8B . 1.532(5) ?
C7B H7BA . 0.9700 ?
C7B H7BB . 0.9700 ?
C7B H7DA . 0.9700 ?
C7B H7DB . 0.9699 ?
C8B C9B . 1.533(5) ?
C8B H8BA . 0.9700 ?
C8B H8BB . 0.9700 ?
C9B C10B . 1.539(5) ?
C9B H9BA . 0.9700 ?
C9B H9BB . 0.9700 ?
C8D C9D . 1.535(5) ?
C8D H8DA . 0.9700 ?
C8D H8DB . 0.9700 ?
C9D C10B . 1.546(5) ?
C9D H9DA . 0.9700 ?
C9D H9DB . 0.9700 ?
C10B H10E . 0.9700 ?
C10B H10F . 0.9700 ?
C10B H10K . 0.9700 ?
C10B H10L . 0.9699 ?
C11B C12B . 1.549(6) ?
C13B C14D . 1.536(5) ?
C13B C14B . 1.538(5) ?
C13B H13E . 0.9700 ?
C13B H13F . 0.9700 ?
C13B H13K . 0.9701 ?
C13B H13L . 0.9699 ?
C14B C15B . 1.536(5) ?
C14B H14E . 0.9700 ?
C14B H14F . 0.9700 ?
C15B C16B . 1.540(5) ?
C15B H15E . 0.9700 ?
C15B H15F . 0.9700 ?
C14D C15D . 1.535(5) ?
C14D H14G . 0.9700 ?
C14D H14H . 0.9700 ?
C15D C16B . 1.539(5) ?
C15D H15G . 0.9700 ?
C15D H15H . 0.9700 ?
C16B H16E . 0.9700 ?
C16B H16F . 0.9700 ?
C16B H16K . 0.9700 ?
C16B H16L . 0.9700 ?
C17B C18B . 1.536(5) ?
C17B C18D . 1.538(5) ?
C17B H17E . 0.9700 ?
C17B H17F . 0.9700 ?
C17B H17K . 0.9701 ?
C17B H17L . 0.9701 ?
C18B C19B . 1.536(5) ?
C18B H18E . 0.9700 ?
C18B H18F . 0.9700 ?
C19B C20B . 1.534(5) ?
C19B H19E . 0.9700 ?
C19B H19F . 0.9700 ?
C18D C19D . 1.538(5) ?
C18D H18G . 0.9700 ?
C18D H18H . 0.9700 ?
C19D C20B . 1.537(5) ?
C19D H19G . 0.9700 ?
C19D H19H . 0.9700 ?
C20B H20E . 0.9700 ?
C20B H20F . 0.9700 ?
C20B H20K . 0.9699 ?
C20B H20L . 0.9700 ?
C21B C22B . 1.495(7) ?
C23B C24B . 1.522(5) ?
C23B C24D . 1.558(5) ?
C23B H23E . 0.9700 ?
C23B H23F . 0.9700 ?
C23B H23K . 0.9702 ?
C23B H23L . 0.9700 ?
C24B C25B . 1.540(5) ?
C24B H24E . 0.9700 ?
C24B H24H . 0.9700 ?
C25B C26B . 1.547(5) ?
C25B H25E . 0.9700 ?
C25B H25F . 0.9700 ?
C24D C25D . 1.543(5) ?
C24D H24F . 0.9700 ?
C24D H24G . 0.9700 ?
C25D C26B . 1.525(5) ?
C25D H25G . 0.9700 ?
C25D H25H . 0.9700 ?
C26B H26E . 0.9700 ?
C26B H26F . 0.9700 ?
C26B H26K . 0.9700 ?
C26B H26L . 0.9700 ?
C27B C28D . 1.520(5) ?
C27B C28B . 1.550(5) ?
C27B H27C . 0.9700 ?
C27B H27D . 0.9700 ?
C27B H27E . 0.9701 ?
C27B H27F . 0.9700 ?
C28B C29B . 1.545(5) ?
C28B H28C . 0.9700 ?
C28B H28D . 0.9700 ?
C29B C30B . 1.543(5) ?
C29B H29C . 0.9700 ?
C29B H29D . 0.9700 ?
C28D C29D . 1.538(5) ?
C28D H28E . 0.9700 ?
C28D H28F . 0.9700 ?
C29D C30B . 1.540(5) ?
C29D H29E . 0.9700 ?
C29D H29F . 0.9700 ?
C30B H30C . 0.9700 ?
C30B H30D . 0.9700 ?
C30B H30E . 0.9698 ?
C30B H30F . 0.9700 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O2A Cl4A 2.876(3) 1_455 n
O2B Cl4B 3.022(3) 1_455 n
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1A H1AA Cl11 . 0.86 2.48 3.247(3) 149.4
N7A H7AC Cl12 . 0.86 2.43 3.234(3) 156.6
N4A H4AC Cl13 . 0.86 2.50 3.248(3) 146.7
N1B H1BA Cl21 . 0.86 2.44 3.214(3) 149.8
N7B H7BC Cl22 . 0.86 2.52 3.293(3) 149.2
N4B H4BC Cl23 . 0.86 2.52 3.295(3) 150.1
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2A P1A O1A Er1A . . . . 170.1(3) ?
N3A P1A O1A Er1A . . . . -66.5(4) ?
N1A P1A O1A Er1A . . . . 47.3(4) ?
O3A Er1A O1A P1A . . . . -115.9(3) ?
O5A Er1A O1A P1A . . . . 155.5(3) ?
Cl12 Er1A O1A P1A . . . . 68.9(3) ?
Cl13 Er1A O1A P1A . . . . -139.6(5) ?
Cl11 Er1A O1A P1A . . . . -27.0(3) ?
N5A P2A O3A Er1A . . . . -69.3(4) ?
N6A P2A O3A Er1A . . . . 168.1(3) ?
N4A P2A O3A Er1A . . . . 45.6(4) ?
O5A Er1A O3A P2A . . . . -112.2(3) ?
O1A Er1A O3A P2A . . . . 160.0(3) ?
Cl12 Er1A O3A P2A . . . . -132.3(6) ?
Cl13 Er1A O3A P2A . . . . -22.4(3) ?
Cl11 Er1A O3A P2A . . . . 73.0(3) ?
N8A P3A O5A Er1A . . . . -72.3(4) ?
N9A P3A O5A Er1A . . . . 165.5(3) ?
N7A P3A O5A Er1A . . . . 43.3(4) ?
O3A Er1A O5A P3A . . . . 155.4(3) ?
O1A Er1A O5A P3A . . . . -116.0(3) ?
Cl12 Er1A O5A P3A . . . . -26.4(3) ?
Cl13 Er1A O5A P3A . . . . 69.6(3) ?
Cl11 Er1A O5A P3A . . . . -141.8(5) ?
O1A P1A N1A C1A . . . . 171.2(3) ?
N2A P1A N1A C1A . . . . 52.0(4) ?
N3A P1A N1A C1A . . . . -63.9(3) ?
O1A P1A N2A C3A . . . . -17.9(4) ?
N3A P1A N2A C3A . . . . -148.4(3) ?
N1A P1A N2A C3A . . . . 97.8(3) ?
O1A P1A N2A C6A . . . . 169.7(4) ?
N3A P1A N2A C6A . . . . 39.3(4) ?
N1A P1A N2A C6A . . . . -74.6(4) ?
O1A P1A N3A C10A . . . . 75.7(3) ?
N2A P1A N3A C10A . . . . -159.7(3) ?
N1A P1A N3A C10A . . . . -38.2(3) ?
O1A P1A N3A C7A . . . . -72.1(4) ?
N2A P1A N3A C7A . . . . 52.6(4) ?
N1A P1A N3A C7A . . . . 174.1(3) ?
O3A P2A N4A C11A . . . . 170.8(3) ?
N5A P2A N4A C11A . . . . -63.4(4) ?
N6A P2A N4A C11A . . . . 52.7(4) ?
O3A P2A N5A C16A . . . . 78.0(4) ?
N6A P2A N5A C16A . . . . -158.6(3) ?
N4A P2A N5A C16A . . . . -36.9(4) ?
O3A P2A N5A C13A . . . . -73.9(4) ?
N6A P2A N5A C13A . . . . 49.5(4) ?
N4A P2A N5A C13A . . . . 171.2(3) ?
O3A P2A N6A C20A . . . . -34.0(4) ?
N5A P2A N6A C20A . . . . -164.2(3) ?
N4A P2A N6A C20A . . . . 81.5(3) ?
O3A P2A N6A C17A . . . . 164.0(3) ?
N5A P2A N6A C17A . . . . 33.8(4) ?
N4A P2A N6A C17A . . . . -80.5(4) ?
O5A P3A N7A C21A . . . . 167.8(3) ?
N8A P3A N7A C21A . . . . -66.6(4) ?
N9A P3A N7A C21A . . . . 49.5(4) ?
O5A P3A N8A C26A . . . . -68.1(4) ?
N9A P3A N8A C26A . . . . 55.3(4) ?
N7A P3A N8A C26A . . . . 177.0(3) ?
O5A P3A N8A C23A . . . . 77.8(4) ?
N9A P3A N8A C23A . . . . -158.7(4) ?
N7A P3A N8A C23A . . . . -37.0(4) ?
O5A P3A N9A C30A . . . . -27.0(4) ?
N8A P3A N9A C30A . . . . -156.7(4) ?
N7A P3A N9A C30A . . . . 88.2(4) ?
O5A P3A N9A C27A . . . . 164.2(4) ?
N8A P3A N9A C27A . . . . 34.4(4) ?
N7A P3A N9A C27A . . . . -80.7(4) ?
Cl4A O2A C1A N1A 1_455 . . . 96.5(4) ?
Cl4A O2A C1A C2A 1_455 . . . -81.7(4) ?
P1A N1A C1A O2A . . . . -7.6(6) ?
P1A N1A C1A C2A . . . . 170.6(3) ?
O2A C1A C2A Cl2A . . . . -8.6(5) ?
N1A C1A C2A Cl2A . . . . 173.0(3) ?
O2A C1A C2A Cl3A . . . . -129.5(4) ?
N1A C1A C2A Cl3A . . . . 52.2(4) ?
O2A C1A C2A Cl1A . . . . 111.0(4) ?
N1A C1A C2A Cl1A . . . . -67.3(4) ?
C6A N2A C3A C4C . . . . 3.9(8) ?
P1A N2A C3A C4C . . . . -169.4(7) ?
C6A N2A C3A C4A . . . . -14.2(9) ?
P1A N2A C3A C4A . . . . 172.4(8) ?
N2A C3A C4A C5A . . . . 28.4(13) ?
C4C C3A C4A C5A . . . . -60(4) ?
C3A C4A C5A C6A . . . . -32.8(15) ?
N2A C3A C4C C5C . . . . -26.4(11) ?
C4A C3A C4C C5C . . . . 70(4) ?
C3A C4C C5C C6A . . . . 38.9(12) ?
C3A N2A C6A C5A . . . . -6.6(7) ?
P1A N2A C6A C5A . . . . 166.5(6) ?
C3A N2A C6A C5C . . . . 20.4(7) ?
P1A N2A C6A C5C . . . . -166.5(6) ?
C4A C5A C6A N2A . . . . 24.9(12) ?
C4A C5A C6A C5C . . . . -65(3) ?
C4C C5C C6A N2A . . . . -36.2(10) ?
C4C C5C C6A C5A . . . . 60(2) ?
C10A N3A C7A C8A . . . . 23.1(7) ?
P1A N3A C7A C8A . . . . 174.6(6) ?
C10A N3A C7A C8C . . . . -1.1(10) ?
P1A N3A C7A C8C . . . . 150.4(9) ?
N3A C7A C8A C9A . . . . -44.3(9) ?
C8C C7A C8A C9A . . . . 51(3) ?
C7A C8A C9A C10A . . . . 50.2(10) ?
N3A C7A C8C C9C . . . . 17.6(18) ?
C8A C7A C8C C9C . . . . -72(3) ?
C7A C8C C9C C10A . . . . -25.9(19) ?
C7A N3A C10A C9C . . . . -15.8(8) ?
P1A N3A C10A C9C . . . . -166.4(7) ?
C7A N3A C10A C9A . . . . 8.4(7) ?
P1A N3A C10A C9A . . . . -142.2(6) ?
C8C C9C C10A N3A . . . . 24.9(14) ?
C8C C9C C10A C9A . . . . -51(3) ?
C8A C9A C10A N3A . . . . -36.8(9) ?
C8A C9A C10A C9C . . . . 74(3) ?
P2A N4A C11A O4A . . . . -7.6(6) ?
P2A N4A C11A C12A . . . . 169.9(3) ?
O4A C11A C12A Cl4A . . . . -16.1(6) ?
N4A C11A C12A Cl4A . . . . 166.2(3) ?
O4A C11A C12A Cl6A . . . . -139.6(4) ?
N4A C11A C12A Cl6A . . . . 42.6(5) ?
O4A C11A C12A Cl5A . . . . 104.4(4) ?
N4A C11A C12A Cl5A . . . . -73.4(4) ?
C16A N5A C13A C14C . . . . -3.0(6) ?
P2A N5A C13A C14C . . . . 151.4(5) ?
C16A N5A C13A C14A . . . . 22.3(6) ?
P2A N5A C13A C14A . . . . 176.7(4) ?
N5A C13A C14A C15A . . . . -45.4(6) ?
C14C C13A C14A C15A . . . . 48.0(9) ?
C13A C14A C15A C16A . . . . 54.5(7) ?
N5A C13A C14C C15C . . . . 15.2(9) ?
C14A C13A C14C C15C . . . . -76.9(13) ?
C13A C14C C15C C16A . . . . -20.5(10) ?
C13A N5A C16A C15C . . . . -9.8(6) ?
P2A N5A C16A C15C . . . . -164.7(5) ?
C13A N5A C16A C15A . . . . 11.7(5) ?
P2A N5A C16A C15A . . . . -143.2(4) ?
C14C C15C C16A N5A . . . . 17.6(8) ?
C14C C15C C16A C15A . . . . -47.8(10) ?
C14A C15A C16A N5A . . . . -41.3(6) ?
C14A C15A C16A C15C . . . . 78.6(13) ?
C20A N6A C17A C18C . . . . 16.7(9) ?
P2A N6A C17A C18C . . . . -180.0(8) ?
C20A N6A C17A C18A . . . . -20.0(7) ?
P2A N6A C17A C18A . . . . 143.3(6) ?
N6A C17A C18A C19A . . . . 44.7(10) ?
C18C C17A C18A C19A . . . . -51.7(17) ?
C17A C18A C19A C20A . . . . -53.7(14) ?
N6A C17A C18C C19C . . . . -29.4(15) ?
C18A C17A C18C C19C . . . . 61.1(17) ?
C17A C18C C19C C20A . . . . 30.4(18) ?
C17A N6A C20A C19C . . . . 1.8(10) ?
P2A N6A C20A C19C . . . . -162.7(9) ?
C17A N6A C20A C19A . . . . -13.1(9) ?
P2A N6A C20A C19A . . . . -177.7(8) ?
C18C C19C C20A N6A . . . . -19.3(15) ?
C18C C19C C20A C19A . . . . 47(3) ?
C18A C19A C20A N6A . . . . 40.5(12) ?
C18A C19A C20A C19C . . . . -77(4) ?
P3A N7A C21A O6A . . . . -3.8(6) ?
P3A N7A C21A C22A . . . . 176.1(3) ?
O6A C21A C22A Cl9A . . . . -2.9(6) ?
N7A C21A C22A Cl9A . . . . 177.1(3) ?
O6A C21A C22A Cl8A . . . . -125.5(4) ?
N7A C21A C22A Cl8A . . . . 54.5(5) ?
O6A C21A C22A Cl7A . . . . 116.8(4) ?
N7A C21A C22A Cl7A . . . . -63.1(4) ?
C26A N8A C23A C24A . . . . -11.2(6) ?
P3A N8A C23A C24A . . . . -160.2(5) ?
C26A N8A C23A C24C . . . . 16.6(6) ?
P3A N8A C23A C24C . . . . -132.4(5) ?
N8A C23A C24A C25A . . . . -12.2(8) ?
C24C C23A C24A C25A . . . . -107.9(13) ?
C23A C24A C25A C26A . . . . 30.8(9) ?
N8A C23A C24C C25C . . . . -33.0(7) ?
C24A C23A C24C C25C . . . . 59.1(9) ?
C23A C24C C25C C26A . . . . 37.8(9) ?
C23A N8A C26A C25C . . . . 7.3(6) ?
P3A N8A C26A C25C . . . . 157.4(5) ?
C23A N8A C26A C25A . . . . 30.1(6) ?
P3A N8A C26A C25A . . . . -179.8(5) ?
C24C C25C C26A N8A . . . . -28.7(8) ?
C24C C25C C26A C25A . . . . -118.1(16) ?
C24A C25A C26A N8A . . . . -37.1(8) ?
C24A C25A C26A C25C . . . . 58.7(11) ?
C30A N9A C27A C28A . . . . -16.8(6) ?
P3A N9A C27A C28A . . . . 153.0(4) ?
N9A C27A C28A C29A . . . . 31.7(6) ?
C27A C28A C29A C30A . . . . -34.6(7) ?
C27A N9A C30A C29A . . . . -4.4(6) ?
P3A N9A C30A C29A . . . . -174.8(4) ?
C28A C29A C30A N9A . . . . 23.8(7) ?
N2B P1B O1B Er1B . . . . 170.9(3) ?
N3B P1B O1B Er1B . . . . -65.5(4) ?
N1B P1B O1B Er1B . . . . 49.5(3) ?
O3B Er1B O1B P1B . . . . -118.2(3) ?
O5B Er1B O1B P1B . . . . 154.5(3) ?
Cl21 Er1B O1B P1B . . . . -29.3(3) ?
Cl23 Er1B O1B P1B . . . . -147.4(6) ?
Cl22 Er1B O1B P1B . . . . 68.6(3) ?
N5B P2B O3B Er1B . . . . -64.3(3) ?
N6B P2B O3B Er1B . . . . 172.7(3) ?
N4B P2B O3B Er1B . . . . 51.0(3) ?
O5B Er1B O3B P2B . . . . -117.8(3) ?
O1B Er1B O3B P2B . . . . 153.6(3) ?
Cl21 Er1B O3B P2B . . . . 67.6(3) ?
Cl23 Er1B O3B P2B . . . . -28.5(3) ?
Cl22 Er1B O3B P2B . . . . -145.0(3) ?
N9B P3B O5B Er1B . . . . 168.0(4) ?
N8B P3B O5B Er1B . . . . -67.9(5) ?
N7B P3B O5B Er1B . . . . 46.6(4) ?
O3B Er1B O5B P3B . . . . 156.4(4) ?
O1B Er1B O5B P3B . . . . -114.8(4) ?
Cl21 Er1B O5B P3B . . . . -149.5(4) ?
Cl23 Er1B O5B P3B . . . . 68.9(4) ?
Cl22 Er1B O5B P3B . . . . -27.1(4) ?
O1B P1B N1B C1B . . . . 169.9(3) ?
N2B P1B N1B C1B . . . . 52.2(4) ?
N3B P1B N1B C1B . . . . -63.8(3) ?
O1B P1B N2B C3B . . . . -32.5(4) ?
N3B P1B N2B C3B . . . . -163.9(3) ?
N1B P1B N2B C3B . . . . 81.8(3) ?
O1B P1B N2B C6B . . . . 163.3(3) ?
N3B P1B N2B C6B . . . . 32.0(4) ?
N1B P1B N2B C6B . . . . -82.3(3) ?
O1B P1B N3B C10B . . . . 75.7(3) ?
N2B P1B N3B C10B . . . . -159.7(3) ?
N1B P1B N3B C10B . . . . -38.8(3) ?
O1B P1B N3B C7B . . . . -71.5(4) ?
N2B P1B N3B C7B . . . . 53.0(4) ?
N1B P1B N3B C7B . . . . 173.9(3) ?
O3B P2B N4B C11B . . . . 166.8(3) ?
N5B P2B N4B C11B . . . . -67.5(4) ?
N6B P2B N4B C11B . . . . 49.1(4) ?
O3B P2B N5B C13B . . . . -72.1(4) ?
N6B P2B N5B C13B . . . . 51.6(4) ?
N4B P2B N5B C13B . . . . 173.2(3) ?
O3B P2B N5B C16B . . . . 81.7(3) ?
N6B P2B N5B C16B . . . . -154.6(3) ?
N4B P2B N5B C16B . . . . -33.0(4) ?
O3B P2B N6B C17B . . . . 164.7(3) ?
N5B P2B N6B C17B . . . . 34.4(4) ?
N4B P2B N6B C17B . . . . -80.6(4) ?
O3B P2B N6B C20B . . . . -36.4(4) ?
N5B P2B N6B C20B . . . . -166.6(3) ?
N4B P2B N6B C20B . . . . 78.3(3) ?
O5B P3B N7B C21B . . . . 172.2(4) ?
N9B P3B N7B C21B . . . . 54.4(4) ?
N8B P3B N7B C21B . . . . -62.3(4) ?
O5B P3B N8B C23B . . . . 76.3(5) ?
N9B P3B N8B C23B . . . . -159.1(4) ?
N7B P3B N8B C23B . . . . -38.1(5) ?
O5B P3B N8B C26B . . . . -71.6(5) ?
N9B P3B N8B C26B . . . . 53.1(5) ?
N7B P3B N8B C26B . . . . 174.0(4) ?
O5B P3B N9B C30B . . . . -26.4(5) ?
N8B P3B N9B C30B . . . . -157.3(4) ?
N7B P3B N9B C30B . . . . 88.3(4) ?
O5B P3B N9B C27B . . . . 164.2(4) ?
N8B P3B N9B C27B . . . . 33.3(5) ?
N7B P3B N9B C27B . . . . -81.1(5) ?
Cl4B O2B C1B N1B 1_455 . . . 90.8(4) ?
Cl4B O2B C1B C2B 1_455 . . . -88.5(4) ?
P1B N1B C1B O2B . . . . -8.9(6) ?
P1B N1B C1B C2B . . . . 170.4(3) ?
O2B C1B C2B Cl1B . . . . 107.7(4) ?
N1B C1B C2B Cl1B . . . . -71.6(4) ?
O2B C1B C2B Cl2B . . . . -132.1(3) ?
N1B C1B C2B Cl2B . . . . 48.6(4) ?
O2B C1B C2B Cl3B . . . . -11.8(5) ?
N1B C1B C2B Cl3B . . . . 168.8(3) ?
C6B N2B C3B C4B . . . . -3.8(5) ?
P1B N2B C3B C4B . . . . -170.0(3) ?
N2B C3B C4B C5B . . . . 22.4(5) ?
C3B C4B C5B C6B . . . . -33.2(6) ?
C3B N2B C6B C5B . . . . -16.2(5) ?
P1B N2B C6B C5B . . . . 149.1(3) ?
C4B C5B C6B N2B . . . . 30.1(5) ?
C10B N3B C7B C8D . . . . 18.9(7) ?
P1B N3B C7B C8D . . . . 169.6(6) ?
C10B N3B C7B C8B . . . . -7.8(8) ?
P1B N3B C7B C8B . . . . 142.9(7) ?
N3B C7B C8B C9B . . . . 28.1(13) ?
C8D C7B C8B C9B . . . . -65(2) ?
C7B C8B C9B C10B . . . . -35.9(15) ?
N3B C7B C8D C9D . . . . -38.3(11) ?
C8B C7B C8D C9D . . . . 55(2) ?
C7B C8D C9D C10B . . . . 42.7(12) ?
C7B N3B C10B C9B . . . . -15.2(7) ?
P1B N3B C10B C9B . . . . -165.8(6) ?
C7B N3B C10B C9D . . . . 8.3(7) ?
P1B N3B C10B C9D . . . . -142.3(6) ?
C8B C9B C10B N3B . . . . 31.1(12) ?
C8B C9B C10B C9D . . . . -56(2) ?
C8D C9D C10B N3B . . . . -31.9(10) ?
C8D C9D C10B C9B . . . . 68(3) ?
P2B N4B C11B O4B . . . . -8.4(6) ?
P2B N4B C11B C12B . . . . 169.0(3) ?
O4B C11B C12B Cl6B . . . . -134.5(4) ?
N4B C11B C12B Cl6B . . . . 48.0(5) ?
O4B C11B C12B Cl4B . . . . -11.3(6) ?
N4B C11B C12B Cl4B . . . . 171.2(3) ?
O4B C11B C12B Cl5B . . . . 106.8(4) ?
N4B C11B C12B Cl5B . . . . -70.8(4) ?
C16B N5B C13B C14D . . . . -7.0(8) ?
P2B N5B C13B C14D . . . . 149.7(7) ?
C16B N5B C13B C14B . . . . 20.6(6) ?
P2B N5B C13B C14B . . . . 177.4(5) ?
N5B C13B C14B C15B . . . . -44.0(8) ?
C14D C13B C14B C15B . . . . 55.1(17) ?
C13B C14B C15B C16B . . . . 51.4(9) ?
N5B C13B C14D C15D . . . . 23.8(14) ?
C14B C13B C14D C15D . . . . -63.6(19) ?
C13B C14D C15D C16B . . . . -30.4(17) ?
C13B N5B C16B C15D . . . . -12.3(9) ?
P2B N5B C16B C15D . . . . -168.9(8) ?
C13B N5B C16B C15B . . . . 11.7(7) ?
P2B N5B C16B C15B . . . . -144.9(6) ?
C14D C15D C16B N5B . . . . 26.0(15) ?
C14D C15D C16B C15B . . . . -53.6(18) ?
C14B C15B C16B N5B . . . . -39.3(9) ?
C14B C15B C16B C15D . . . . 67(2) ?
C20B N6B C17B C18B . . . . -2.4(9) ?
P2B N6B C17B C18B . . . . 158.3(9) ?
C20B N6B C17B C18D . . . . -23.0(7) ?
P2B N6B C17B C18D . . . . 137.8(6) ?
N6B C17B C18B C19B . . . . -2.6(16) ?
C18D C17B C18B C19B . . . . 83(3) ?
C17B C18B C19B C20B . . . . 6.2(18) ?
N6B C17B C18D C19D . . . . 47.6(8) ?
C18B C17B C18D C19D . . . . -51(3) ?
C17B C18D C19D C20B . . . . -56.8(10) ?
C17B N6B C20B C19B . . . . 6.7(10) ?
P2B N6B C20B C19B . . . . -155.6(9) ?
C17B N6B C20B C19D . . . . -12.2(7) ?
P2B N6B C20B C19D . . . . -174.5(6) ?
C18B C19B C20B N6B . . . . -7.6(15) ?
C18B C19B C20B C19D . . . . 51(3) ?
C18D C19D C20B N6B . . . . 43.1(9) ?
C18D C19D C20B C19B . . . . -83(3) ?
P3B N7B C21B O6B . . . . -8.5(7) ?
P3B N7B C21B C22B . . . . 171.5(3) ?
O6B C21B C22B Cl8B . . . . -1.3(7) ?
N7B C21B C22B Cl8B . . . . 178.7(3) ?
O6B C21B C22B Cl9B . . . . -122.8(5) ?
N7B C21B C22B Cl9B . . . . 57.1(5) ?
O6B C21B C22B Cl7B . . . . 118.0(5) ?
N7B C21B C22B Cl7B . . . . -62.0(4) ?
C26B N8B C23B C24B . . . . 0.4(8) ?
P3B N8B C23B C24B . . . . -150.8(6) ?
C26B N8B C23B C24D . . . . 13.8(6) ?
P3B N8B C23B C24D . . . . -137.4(5) ?
N8B C23B C24B C25B . . . . -0.9(10) ?
C24D C23B C24B C25B . . . . -37.0(14) ?
C23B C24B C25B C26B . . . . 1.1(12) ?
N8B C23B C24D C25D . . . . -49.4(8) ?
C24B C23B C24D C25D . . . . 98(2) ?
C23B C24D C25D C26B . . . . 61.6(9) ?
C23B N8B C26B C25D . . . . 24.9(7) ?
P3B N8B C26B C25D . . . . 176.7(5) ?
C23B N8B C26B C25B . . . . 0.4(7) ?
P3B N8B C26B C25B . . . . 152.2(6) ?
C24D C25D C26B N8B . . . . -49.7(8) ?
C24D C25D C26B C25B . . . . 41.5(15) ?
C24B C25B C26B N8B . . . . -1.0(11) ?
C24B C25B C26B C25D . . . . -96(2) ?
C30B N9B C27B C28D . . . . -0.2(7) ?
P3B N9B C27B C28D . . . . 170.2(6) ?
C30B N9B C27B C28B . . . . -26.4(6) ?
P3B N9B C27B C28B . . . . 144.0(5) ?
N9B C27B C28B C29B . . . . 51.4(7) ?
C28D C27B C28B C29B . . . . -48.9(10) ?
C27B C28B C29B C30B . . . . -58.6(8) ?
N9B C27B C28D C29D . . . . -12.7(11) ?
C28B C27B C28D C29D . . . . 71.9(13) ?
C27B C28D C29D C30B . . . . 19.1(12) ?
C27B N9B C30B C29D . . . . 12.8(7) ?
P3B N9B C30B C29D . . . . -158.6(6) ?
C27B N9B C30B C29B . . . . -9.9(7) ?
P3B N9B C30B C29B . . . . 178.8(5) ?
C28D C29D C30B N9B . . . . -18.5(9) ?
C28D C29D C30B C29B . . . . 48.9(11) ?
C28B C29B C30B N9B . . . . 42.4(8) ?
C28B C29B C30B C29D . . . . -76.6(14) ?
