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#$Date: 2022-11-11 01:16:16 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567954.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_1567954
loop_
_publ_author_name
'Rodstein, Ilja'
'Kelling, Leif'
'Löffler, Julian'
'Scherpf, Thorsten'
'Sarbajna, Abir'
'Andrada, Diego M.'
'Gessner, Viktoria H.'
_publ_section_title
;
 Formation of exceptional monomeric YPhos--PdCl2 complexes with high
 activities in coupling reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC04523K
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C37 H61 Cl3 P2 Pd,C1 H2 Cl2'
_chemical_formula_sum            'C38 H63 Cl5 P2 Pd'
_chemical_formula_weight         865.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.62782(10)
_cell_length_b                   17.78901(12)
_cell_length_c                   18.10483(13)
_cell_measurement_reflns_used    23922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8960
_cell_measurement_theta_min      4.2910
_cell_volume                     4067.00(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.064
_diffrn_reflns_theta_min         3.483
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.634
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 3486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0197
_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)+(0.0280P)²+1.4473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.936
_reflns_number_gt                8143
_reflns_number_total             8254
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04523k2.cif
_cod_data_source_block           L2HPdCl3
_cod_database_code               1567954
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Pd1 Pd 0.25333(2) 0.54353(2) 0.26453(2) 0.01315(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16481(6) 0.64479(3) 0.31560(3) 0.01966(13) Uani 1 1 d . . . . .
P1 P 0.41170(5) 0.54315(4) 0.44939(3) 0.01132(12) Uani 1 1 d . . . . .
C1 C 0.32057(19) 0.46146(14) 0.43641(13) 0.0123(4) Uani 1 1 d . . . . .
H1 H 0.279966 0.459159 0.483777 0.015 Uiso 1 1 calc R U . . .
Cl2 Cl 0.29034(5) 0.61750(4) 0.15842(3) 0.02050(13) Uani 1 1 d . . . . .
P2 P 0.21364(5) 0.46907(3) 0.36278(3) 0.01141(12) Uani 1 1 d . . . . .
C2 C 0.3832(2) 0.38776(13) 0.43543(14) 0.0124(5) Uani 1 1 d . . . . .
Cl3 Cl 0.35042(5) 0.44772(4) 0.21095(3) 0.01985(13) Uani 1 1 d . . . . .
C3 C 0.4472(2) 0.36617(15) 0.37596(15) 0.0157(5) Uani 1 1 d . . . . .
H3 H 0.452305 0.397582 0.333676 0.019 Uiso 1 1 calc R U . . .
C4 C 0.5033(2) 0.29915(15) 0.37843(16) 0.0196(5) Uani 1 1 d . . . . .
H4 H 0.546849 0.285273 0.337892 0.024 Uiso 1 1 calc R U . . .
C5 C 0.4965(2) 0.25215(15) 0.43940(17) 0.0227(6) Uani 1 1 d . . . . .
H5 H 0.535171 0.206380 0.440740 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4322(2) 0.27273(16) 0.49870(17) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.426697 0.240763 0.540553 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3761(2) 0.34020(14) 0.49659(15) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.332545 0.353951 0.537184 0.019 Uiso 1 1 calc R U . . .
C8 C 0.4961(2) 0.51304(15) 0.52602(15) 0.0136(5) Uani 1 1 d . . . . .
H8 H 0.527710 0.463935 0.510591 0.016 Uiso 1 1 calc R U . . .
C9 C 0.4319(2) 0.49666(15) 0.59665(14) 0.0154(5) Uani 1 1 d . . . . .
H9A H 0.408126 0.544455 0.619221 0.018 Uiso 1 1 calc R U . . .
H9B H 0.368463 0.466506 0.584226 0.018 Uiso 1 1 calc R U . . .
C10 C 0.5013(2) 0.45363(17) 0.65095(14) 0.0185(5) Uani 1 1 d . . . . .
H10A H 0.460107 0.442598 0.696219 0.022 Uiso 1 1 calc R U . . .
H10B H 0.522784 0.405167 0.628647 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5995(2) 0.49859(17) 0.67125(15) 0.0199(6) Uani 1 1 d . . . . .
H11A H 0.645737 0.467821 0.703466 0.024 Uiso 1 1 calc R U . . .
H11B H 0.578378 0.544014 0.699187 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6610(2) 0.52195(17) 0.60233(15) 0.0209(6) Uani 1 1 d . . . . .
H12A H 0.690639 0.476634 0.578263 0.025 Uiso 1 1 calc R U . . .
H12B H 0.720792 0.554731 0.616898 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5901(2) 0.56409(15) 0.54702(15) 0.0185(5) Uani 1 1 d . . . . .
H13A H 0.631304 0.577145 0.502303 0.022 Uiso 1 1 calc R U . . .
H13B H 0.563697 0.611225 0.569504 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3334(2) 0.62675(14) 0.47163(15) 0.0159(5) Uani 1 1 d . . . . .
H14 H 0.294141 0.640202 0.425533 0.019 Uiso 1 1 calc R U . . .
C15 C 0.2488(2) 0.61763(14) 0.53263(14) 0.0183(5) Uani 1 1 d . . . . .
H15A H 0.207497 0.571160 0.523981 0.022 Uiso 1 1 calc R U . . .
H15B H 0.283614 0.613510 0.581460 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1747(3) 0.68603(18) 0.53169(17) 0.0262(6) Uani 1 1 d . . . . .
H16A H 0.136403 0.687726 0.484028 0.031 Uiso 1 1 calc R U . . .
H16B H 0.121726 0.680959 0.571662 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2364(3) 0.75902(15) 0.54216(16) 0.0272(7) Uani 1 1 d . . . . .
H17A H 0.263472 0.761313 0.593437 0.033 Uiso 1 1 calc R U . . .
H17B H 0.188008 0.802150 0.534845 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3294(3) 0.76589(16) 0.48856(17) 0.0297(7) Uani 1 1 d . . . . .
H18A H 0.301970 0.771882 0.437660 0.036 Uiso 1 1 calc R U . . .
H18B H 0.371200 0.811239 0.500910 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4009(3) 0.69673(15) 0.49203(17) 0.0228(6) Uani 1 1 d . . . . .
H19A H 0.430363 0.691020 0.542378 0.027 Uiso 1 1 calc R U . . .
H19B H 0.460421 0.702232 0.456894 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4876(2) 0.55684(14) 0.36298(14) 0.0141(5) Uani 1 1 d . . . . .
H20 H 0.446096 0.529691 0.324252 0.017 Uiso 1 1 calc R U . . .
C21 C 0.4967(2) 0.63832(15) 0.33441(16) 0.0192(5) Uani 1 1 d . . . . .
H21A H 0.425877 0.662174 0.334130 0.023 Uiso 1 1 calc R U . . .
H21B H 0.543198 0.667747 0.367611 0.023 Uiso 1 1 calc R U . . .
C22 C 0.5427(2) 0.63836(18) 0.25598(16) 0.0244(6) Uani 1 1 d . . . . .
H22A H 0.492314 0.613171 0.222190 0.029 Uiso 1 1 calc R U . . .
H22B H 0.551306 0.690935 0.239068 0.029 Uiso 1 1 calc R U . . .
C23 C 0.6492(2) 0.59854(16) 0.25203(16) 0.0221(6) Uani 1 1 d . . . . .
H23A H 0.702301 0.627079 0.280889 0.026 Uiso 1 1 calc R U . . .
H23B H 0.673464 0.596526 0.200063 0.026 Uiso 1 1 calc R U . . .
C24 C 0.6402(2) 0.51887(15) 0.28266(16) 0.0207(6) Uani 1 1 d . . . . .
H24A H 0.710743 0.494539 0.281700 0.025 Uiso 1 1 calc R U . . .
H24B H 0.591966 0.489076 0.251048 0.025 Uiso 1 1 calc R U . . .
C25 C 0.5982(2) 0.51963(15) 0.36185(15) 0.0175(5) Uani 1 1 d . . . . .
H25A H 0.647266 0.548058 0.394053 0.021 Uiso 1 1 calc R U . . .
H25B H 0.593203 0.467552 0.380825 0.021 Uiso 1 1 calc R U . . .
C26 C 0.0966(2) 0.50309(14) 0.41444(14) 0.0143(5) Uani 1 1 d . . . . .
H26 H 0.112504 0.556534 0.427449 0.017 Uiso 1 1 calc R U . . .
C27 C 0.0649(2) 0.46465(16) 0.48799(14) 0.0179(5) Uani 1 1 d . . . . .
H27A H 0.038603 0.413178 0.478150 0.022 Uiso 1 1 calc R U . . .
H27B H 0.127282 0.460990 0.520868 0.022 Uiso 1 1 calc R U . . .
C28 C -0.0219(2) 0.51119(18) 0.52531(17) 0.0219(6) Uani 1 1 d . . . . .
H28A H -0.043915 0.485955 0.571560 0.026 Uiso 1 1 calc R U . . .
H28B H 0.006889 0.561202 0.538427 0.026 Uiso 1 1 calc R U . . .
C29 C -0.1184(2) 0.52125(17) 0.47541(17) 0.0229(6) Uani 1 1 d . . . . .
H29A H -0.153733 0.472072 0.468571 0.027 Uiso 1 1 calc R U . . .
H29B H -0.169359 0.555653 0.499546 0.027 Uiso 1 1 calc R U . . .
C30 C -0.0878(2) 0.55303(17) 0.40014(16) 0.0228(6) Uani 1 1 d . . . . .
H30A H -0.062429 0.605325 0.406226 0.027 Uiso 1 1 calc R U . . .
H30B H -0.151013 0.554102 0.367833 0.027 Uiso 1 1 calc R U . . .
C31 C -0.0012(2) 0.50610(17) 0.36345(15) 0.0180(5) Uani 1 1 d . . . . .
H31A H 0.018415 0.528768 0.315433 0.022 Uiso 1 1 calc R U . . .
H31B H -0.027664 0.454557 0.354202 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1911(2) 0.37063(14) 0.33323(14) 0.0146(5) Uani 1 1 d . . . . .
H32 H 0.261873 0.351081 0.317625 0.018 Uiso 1 1 calc R U . . .
C33 C 0.1506(2) 0.31566(14) 0.39226(15) 0.0170(5) Uani 1 1 d . . . . .
H33A H 0.192440 0.321347 0.438158 0.020 Uiso 1 1 calc R U . . .
H33B H 0.075491 0.326494 0.403767 0.020 Uiso 1 1 calc R U . . .
C34 C 0.1615(2) 0.23540(15) 0.36263(16) 0.0213(6) Uani 1 1 d . . . . .
H34A H 0.136033 0.199335 0.400298 0.026 Uiso 1 1 calc R U . . .
H34B H 0.237031 0.224438 0.352716 0.026 Uiso 1 1 calc R U . . .
C35 C 0.0973(2) 0.22549(15) 0.29125(17) 0.0225(6) Uani 1 1 d . . . . .
H35A H 0.110352 0.174748 0.270747 0.027 Uiso 1 1 calc R U . . .
H35B H 0.020793 0.229670 0.302599 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1274(2) 0.28475(15) 0.23379(16) 0.0213(5) Uani 1 1 d . . . . .
H36A H 0.200782 0.275536 0.216882 0.026 Uiso 1 1 calc R U . . .
H36B H 0.079940 0.279982 0.190506 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1193(2) 0.36437(15) 0.26464(15) 0.0184(5) Uani 1 1 d . . . . .
H37A H 0.045080 0.375527 0.278327 0.022 Uiso 1 1 calc R U . . .
H37B H 0.141975 0.401146 0.226765 0.022 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.79015(7) 0.35390(4) 0.35522(5) 0.03617(18) Uani 1 1 d . . . . .
Cl2_1 Cl 0.67769(9) 0.32852(5) 0.21598(5) 0.0431(2) Uani 1 1 d . . . . .
C1_1 C 0.7786(3) 0.29677(18) 0.2758(2) 0.0383(8) Uani 1 1 d . . . . .
H1A_1 H 0.846932 0.296604 0.249004 0.046 Uiso 1 1 calc R U . . .
H1B_1 H 0.763059 0.244496 0.291133 0.046 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
P2 Pd1 Cl1 91.97(2) . . ?
P2 Pd1 Cl3 90.90(2) . . ?
Cl1 Pd1 Cl3 176.23(2) . . ?
P2 Pd1 Cl2 177.38(2) . . ?
Cl1 Pd1 Cl2 89.25(2) . . ?
Cl3 Pd1 Cl2 87.97(2) . . ?
C8 P1 C14 112.69(12) . . ?
C8 P1 C20 112.18(12) . . ?
C14 P1 C20 111.03(12) . . ?
C8 P1 C1 103.09(12) . . ?
C14 P1 C1 109.08(12) . . ?
C20 P1 C1 108.36(11) . . ?
C2 C1 P1 110.43(16) . . ?
C2 C1 P2 114.81(17) . . ?
P1 C1 P2 118.03(13) . . ?
C26 P2 C32 109.39(12) . . ?
C26 P2 C1 103.66(11) . . ?
C32 P2 C1 104.14(11) . . ?
C26 P2 Pd1 112.39(8) . . ?
C32 P2 Pd1 111.01(9) . . ?
C1 P2 Pd1 115.67(8) . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 118.4(2) . . ?
C3 C2 C1 122.8(2) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.8(3) . . ?
C4 C5 C6 119.4(3) . . ?
C5 C6 C7 120.0(3) . . ?
C6 C7 C2 120.7(3) . . ?
C13 C8 C9 108.2(2) . . ?
C13 C8 P1 117.58(19) . . ?
C9 C8 P1 112.19(19) . . ?
C10 C9 C8 109.1(2) . . ?
C11 C10 C9 111.1(2) . . ?
C10 C11 C12 111.1(2) . . ?
C11 C12 C13 111.7(2) . . ?
C12 C13 C8 108.7(2) . . ?
C15 C14 C19 107.1(2) . . ?
C15 C14 P1 116.45(18) . . ?
C19 C14 P1 114.0(2) . . ?
C16 C15 C14 109.3(2) . . ?
C17 C16 C15 111.2(3) . . ?
C16 C17 C18 112.4(2) . . ?
C19 C18 C17 111.3(2) . . ?
C18 C19 C14 108.2(3) . . ?
C21 C20 C25 109.3(2) . . ?
C21 C20 P1 116.45(18) . . ?
C25 C20 P1 115.01(18) . . ?
C22 C21 C20 109.8(2) . . ?
C23 C22 C21 112.2(2) . . ?
C22 C23 C24 110.5(2) . . ?
C23 C24 C25 111.0(2) . . ?
C24 C25 C20 109.3(2) . . ?
C31 C26 C27 108.8(2) . . ?
C31 C26 P2 110.40(18) . . ?
C27 C26 P2 119.76(18) . . ?
C28 C27 C26 109.0(2) . . ?
C29 C28 C27 111.9(2) . . ?
C30 C29 C28 111.7(2) . . ?
C29 C30 C31 111.5(2) . . ?
C30 C31 C26 109.4(2) . . ?
C33 C32 C37 108.6(2) . . ?
C33 C32 P2 116.87(19) . . ?
C37 C32 P2 113.03(18) . . ?
C34 C33 C32 108.7(2) . . ?
C33 C34 C35 110.7(2) . . ?
C36 C35 C34 111.2(2) . . ?
C37 C36 C35 112.0(2) . . ?
C36 C37 C32 108.8(2) . . ?
Cl2_1 C1_1 Cl1_1 112.02(18) . . ?
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
Pd1 P2 2.2737(6) . ?
Pd1 Cl1 2.3128(7) . ?
Pd1 Cl3 2.3128(7) . ?
Pd1 Cl2 2.3750(6) . ?
P1 C8 1.830(3) . ?
P1 C14 1.830(3) . ?
P1 C20 1.851(3) . ?
P1 C1 1.868(3) . ?
C1 C2 1.532(3) . ?
C1 P2 1.902(2) . ?
P2 C26 1.851(3) . ?
P2 C32 1.853(3) . ?
C2 C7 1.396(4) . ?
C2 C3 1.400(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.388(4) . ?
C5 C6 1.394(4) . ?
C6 C7 1.394(4) . ?
C8 C13 1.542(4) . ?
C8 C9 1.542(4) . ?
C9 C10 1.523(4) . ?
C10 C11 1.522(4) . ?
C11 C12 1.527(4) . ?
C12 C13 1.538(4) . ?
C14 C15 1.545(4) . ?
C14 C19 1.553(4) . ?
C15 C16 1.535(4) . ?
C16 C17 1.526(5) . ?
C17 C18 1.528(5) . ?
C18 C19 1.527(4) . ?
C20 C21 1.543(3) . ?
C20 C25 1.545(4) . ?
C21 C22 1.534(4) . ?
C22 C23 1.522(4) . ?
C23 C24 1.526(4) . ?
C24 C25 1.529(4) . ?
C26 C31 1.543(4) . ?
C26 C27 1.550(3) . ?
C27 C28 1.530(4) . ?
C28 C29 1.527(4) . ?
C29 C30 1.525(4) . ?
C30 C31 1.527(4) . ?
C32 C33 1.536(4) . ?
C32 C37 1.541(4) . ?
C33 C34 1.531(4) . ?
C34 C35 1.536(4) . ?
C35 C36 1.529(4) . ?
C36 C37 1.526(4) . ?
Cl1_1 C1_1 1.766(4) . ?
Cl2_1 C1_1 1.766(4) . ?
