#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179136 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/98/4309875.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_4309875
loop_
_publ_author_name
'P. Chandrasekaran'
'Joel T. Mague'
'Maravanji S. Balakrishna'
_publ_section_title
;
Cyclodiphosphazanes with Hemilabile Ponytails: Synthesis, Transition
Metal Chemistry (Ru(II), Rh(I), Pd(II), Pt(II)), and Crystal and Molecular
Structures of Mononuclear (Pd(II), Rh(I)) and Bi- and Tetranuclear
Rhodium(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7925
_journal_page_last               7932
_journal_paper_doi               10.1021/ic0509478
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C46 H68 Cl6 N4 O8 P4 Pd'
_chemical_formula_weight         1248.02
_chemical_name_systematic
; 
 trans-Dichloro(1,3-di-tert-butyl-2,4-bis(2-
methoxyphenoxy)-[1,3,2,4]-diazadiphosphetidine)
palladium(II) Dichloromethane solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.108(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1978(9)
_cell_length_b                   19.0612(2)
_cell_length_c                   15.449(1)
_cell_measurement_reflns_used    8410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_cell_volume                     2870.1(3)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25110
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+3.5908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6099
_reflns_number_total             6845
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic0509478si20050611_094137.cif
_cod_data_source_block           msb179
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2870.2(4)
_cod_database_code               4309875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 1.0000 0.0000 1.0000 0.01555(7) Uani 1 2 d S . .
Cl1 Cl 0.85722(6) 0.02172(3) 1.08719(4) 0.02654(13) Uani 1 1 d . . .
P1 P 0.91798(6) 0.09200(3) 0.90295(4) 0.01523(11) Uani 1 1 d . . .
P2 P 1.04193(6) 0.14354(3) 0.79821(4) 0.01742(12) Uani 1 1 d . . .
O1 O 0.77459(16) 0.11890(8) 0.91472(10) 0.0194(3) Uani 1 1 d . . .
O2 O 0.5058(2) 0.08349(12) 0.82370(16) 0.0507(6) Uani 1 1 d . . .
O3 O 0.96139(16) 0.21197(8) 0.74069(11) 0.0213(3) Uani 1 1 d . . .
O4 O 0.9971(2) 0.15677(9) 0.58771(12) 0.0307(4) Uani 1 1 d . . .
N1 N 1.02710(18) 0.15792(9) 0.90573(12) 0.0170(3) Uani 1 1 d . . .
N2 N 0.90700(19) 0.08811(9) 0.79346(12) 0.0166(3) Uani 1 1 d . . .
C1 C 1.1301(2) 0.19003(13) 0.98509(16) 0.0246(5) Uani 1 1 d . . .
C2 C 1.2578(3) 0.14412(16) 1.0172(2) 0.0422(7) Uani 1 1 d . . .
H2A H 1.2319 0.0977 1.0341 0.063 Uiso 1 1 calc R . .
H2B H 1.3232 0.1660 1.0699 0.063 Uiso 1 1 calc R . .
H2C H 1.3003 0.1392 0.9683 0.063 Uiso 1 1 calc R . .
C3 C 1.1682(3) 0.26137(14) 0.95463(17) 0.0325(6) Uani 1 1 d . . .
H3A H 1.2106 0.2548 0.9059 0.049 Uiso 1 1 calc R . .
H3B H 1.2332 0.2850 1.0059 0.049 Uiso 1 1 calc R . .
H3C H 1.0854 0.2901 0.9325 0.049 Uiso 1 1 calc R . .
C4 C 1.0640(3) 0.19982(15) 1.06071(17) 0.0344(6) Uani 1 1 d . . .
H4A H 0.9848 0.2312 1.0400 0.052 Uiso 1 1 calc R . .
H4B H 1.1309 0.2203 1.1137 0.052 Uiso 1 1 calc R . .
H4C H 1.0336 0.1542 1.0770 0.052 Uiso 1 1 calc R . .
C5 C 0.8336(2) 0.03895(12) 0.72042(15) 0.0220(4) Uani 1 1 d . . .
C6 C 0.7599(3) -0.01632(13) 0.76116(18) 0.0306(5) Uani 1 1 d . . .
H6A H 0.8277 -0.0440 0.8063 0.046 Uiso 1 1 calc R . .
H6B H 0.7065 -0.0474 0.7131 0.046 Uiso 1 1 calc R . .
H6C H 0.6982 0.0071 0.7901 0.046 Uiso 1 1 calc R . .
C7 C 0.7291(3) 0.08177(14) 0.64866(16) 0.0296(5) Uani 1 1 d . . .
H7A H 0.6661 0.1053 0.6765 0.044 Uiso 1 1 calc R . .
H7B H 0.6770 0.0505 0.6004 0.044 Uiso 1 1 calc R . .
H7C H 0.7772 0.1170 0.6231 0.044 Uiso 1 1 calc R . .
C8 C 0.9349(3) 0.00318(13) 0.67935(17) 0.0292(5) Uani 1 1 d . . .
H8A H 0.9869 0.0389 0.6576 0.044 Uiso 1 1 calc R . .
H8B H 0.8848 -0.0265 0.6286 0.044 Uiso 1 1 calc R . .
H8C H 0.9983 -0.0259 0.7254 0.044 Uiso 1 1 calc R . .
C9 C 0.6868(2) 0.17010(12) 0.86469(15) 0.0219(4) Uani 1 1 d . . .
C10 C 0.5497(3) 0.15126(15) 0.82596(18) 0.0333(6) Uani 1 1 d . . .
C11 C 0.4571(3) 0.20302(19) 0.7819(2) 0.0453(8) Uani 1 1 d . . .
H11 H 0.3632 0.1912 0.7559 0.054 Uiso 1 1 calc R . .
C12 C 0.4997(3) 0.27071(18) 0.7757(2) 0.0451(8) Uani 1 1 d . . .
H12 H 0.4354 0.3052 0.7452 0.054 Uiso 1 1 calc R . .
C13 C 0.6353(3) 0.28848(15) 0.81348(19) 0.0387(7) Uani 1 1 d . . .
H13 H 0.6647 0.3352 0.8086 0.046 Uiso 1 1 calc R . .
C14 C 0.7297(3) 0.23817(13) 0.85881(16) 0.0264(5) Uani 1 1 d . . .
H14 H 0.8231 0.2506 0.8855 0.032 Uiso 1 1 calc R . .
C15 C 0.5096(4) 0.05026(19) 0.9057(3) 0.0566(9) Uani 1 1 d . . .
H15A H 0.5993 0.0280 0.9314 0.085 Uiso 1 1 calc R . .
H15B H 0.4375 0.0145 0.8945 0.085 Uiso 1 1 calc R . .
H15C H 0.4945 0.0851 0.9484 0.085 Uiso 1 1 calc R . .
C16 C 1.0324(2) 0.25013(12) 0.69177(15) 0.0213(4) Uani 1 1 d . . .
C17 C 1.0505(2) 0.22217(12) 0.61244(16) 0.0239(5) Uani 1 1 d . . .
C18 C 1.1194(3) 0.26118(15) 0.56346(17) 0.0312(5) Uani 1 1 d . . .
H18 H 1.1323 0.2427 0.5095 0.037 Uiso 1 1 calc R . .
C19 C 1.1692(3) 0.32729(15) 0.59385(18) 0.0353(6) Uani 1 1 d . . .
H19 H 1.2182 0.3535 0.5612 0.042 Uiso 1 1 calc R . .
C20 C 1.1483(3) 0.35540(14) 0.67110(18) 0.0322(6) Uani 1 1 d . . .
H20 H 1.1806 0.4012 0.6905 0.039 Uiso 1 1 calc R . .
C21 C 1.0798(3) 0.31650(13) 0.72039(16) 0.0266(5) Uani 1 1 d . . .
H21 H 1.0657 0.3356 0.7738 0.032 Uiso 1 1 calc R . .
C22 C 0.9924(3) 0.13251(16) 0.49942(18) 0.0364(6) Uani 1 1 d . . .
H22A H 0.9437 0.1669 0.4541 0.055 Uiso 1 1 calc R . .
H22B H 0.9443 0.0874 0.4878 0.055 Uiso 1 1 calc R . .
H22C H 1.0861 0.1266 0.4958 0.055 Uiso 1 1 calc R . .
Cl2 Cl 0.36751(9) 0.09846(6) 0.51930(7) 0.0617(2) Uani 1 1 d D . .
Cl3 Cl 0.3263(2) -0.02975(9) 0.60734(10) 0.0941(7) Uani 0.818(3) 1 d PD A 1
C23 C 0.3420(5) 0.0617(3) 0.6172(3) 0.0591(12) Uani 0.818(3) 1 d PD A 1
H23A H 0.4205 0.0738 0.6703 0.071 Uiso 0.818(3) 1 calc PR A 1
H23B H 0.2579 0.0817 0.6270 0.071 Uiso 0.818(3) 1 calc PR A 1
Cl3A Cl 0.2570(11) 0.0034(4) 0.6304(5) 0.0941(7) Uani 0.182(3) 1 d PD A 2
C23A C 0.4031(18) 0.0253(10) 0.5977(12) 0.0591(12) Uani 0.182(3) 1 d PD A 2
H23C H 0.4322 -0.0158 0.5686 0.071 Uiso 0.182(3) 1 calc PR A 2
H23D H 0.4792 0.0379 0.6520 0.071 Uiso 0.182(3) 1 calc PR A 2
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd Cl1 180.0 . 3_757 ?
Cl1 Pd P1 85.80(2) . 3_757 ?
Cl1 Pd P1 94.206(19) 3_757 3_757 ?
Cl1 Pd P1 94.204(19) . . ?
Cl1 Pd P1 85.794(19) 3_757 . ?
P1 Pd P1 180.0 3_757 . ?
O1 P1 N2 109.72(9) . . ?
O1 P1 N1 112.21(9) . . ?
N2 P1 N1 84.54(9) . . ?
O1 P1 Pd 109.73(6) . . ?
N2 P1 Pd 122.13(7) . . ?
N1 P1 Pd 116.44(7) . . ?
O3 P2 N2 101.36(9) . . ?
O3 P2 N1 102.74(9) . . ?
N2 P2 N1 81.01(8) . . ?
C9 O1 P1 128.07(14) . . ?
C10 O2 C15 118.8(3) . . ?
C16 O3 P2 116.58(14) . . ?
C17 O4 C22 117.4(2) . . ?
C1 N1 P1 129.24(15) . . ?
C1 N1 P2 127.87(15) . . ?
P1 N1 P2 95.83(9) . . ?
C5 N2 P1 131.86(15) . . ?
C5 N2 P2 129.58(14) . . ?
P1 N2 P2 96.63(9) . . ?
N1 C1 C4 108.5(2) . . ?
N1 C1 C2 111.1(2) . . ?
C4 C1 C2 110.4(2) . . ?
N1 C1 C3 107.09(18) . . ?
C4 C1 C3 109.8(2) . . ?
C2 C1 C3 109.9(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C8 110.22(19) . . ?
N2 C5 C7 107.56(18) . . ?
C8 C5 C7 110.5(2) . . ?
N2 C5 C6 108.64(18) . . ?
C8 C5 C6 109.8(2) . . ?
C7 C5 C6 110.1(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 O1 122.0(2) . . ?
C14 C9 C10 120.7(2) . . ?
O1 C9 C10 117.1(2) . . ?
O2 C10 C11 119.1(3) . . ?
O2 C10 C9 122.3(2) . . ?
C11 C10 C9 118.4(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.7(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 O3 119.6(2) . . ?
C21 C16 C17 120.4(2) . . ?
O3 C16 C17 120.0(2) . . ?
O4 C17 C18 123.9(2) . . ?
O4 C17 C16 116.6(2) . . ?
C18 C17 C16 119.5(2) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.9(2) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 Cl2 C23A 33.7(6) . . ?
Cl3 C23 Cl2 110.8(3) . . ?
Cl3 C23 H23A 109.5 . . ?
Cl2 C23 H23A 109.5 . . ?
Cl3 C23 H23B 109.5 . . ?
Cl2 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
Cl3A C23A Cl2 110.8(10) . . ?
Cl3A C23A H23C 109.5 . . ?
Cl2 C23A H23C 109.5 . . ?
Cl3A C23A H23D 109.5 . . ?
Cl2 C23A H23D 109.5 . . ?
H23C C23A H23D 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl1 2.2934(5) . ?
Pd Cl1 2.2935(5) 3_757 ?
Pd P1 2.2989(5) 3_757 ?
Pd P1 2.2990(5) . ?
P1 O1 1.6096(16) . ?
P1 N2 1.6637(18) . ?
P1 N1 1.6706(19) . ?
P2 O3 1.6541(16) . ?
P2 N2 1.7192(19) . ?
P2 N1 1.7334(18) . ?
O1 C9 1.394(3) . ?
O2 C10 1.364(4) . ?
O2 C15 1.407(4) . ?
O3 C16 1.395(3) . ?
O4 C17 1.369(3) . ?
O4 C22 1.428(3) . ?
N1 C1 1.491(3) . ?
N2 C5 1.488(3) . ?
C1 C4 1.523(4) . ?
C1 C2 1.526(4) . ?
C1 C3 1.526(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.524(3) . ?
C5 C7 1.528(3) . ?
C5 C6 1.533(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.381(3) . ?
C9 C10 1.397(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.380(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl2 C23 1.754(5) . ?
Cl2 C23A 1.812(15) . ?
Cl3 C23 1.754(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
Cl3A C23A 1.759(16) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
