#------------------------------------------------------------------------------
#$Date: 2021-04-24 00:31:13 +0300 (Sat, 24 Apr 2021) $
#$Revision: 264486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518624.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_4518624
loop_
_publ_author_name
'Huang, Jingjun'
'Isaac, Matthew'
'Watt, Ryan'
'Becica, Joseph'
'Dennis, Emma'
'Saidaminov, Makhsud I.'
'Sabbers, William A.'
'Leitch, David C.'
_publ_section_title
;
 DMPDAB--Pd--MAH: A Versatile Pd(0) Source for Precatalyst Formation,
 Reaction Screening, and Preparative-Scale Synthesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5636
_journal_page_last               5646
_journal_paper_doi               10.1021/acscatal.1c00288
_journal_year                    2021
_chemical_formula_moiety         'C43 H34 O4 P2 Pd, C0.5 H Cl'
_chemical_formula_sum            'C43.5 H35 Cl O4 P2 Pd'
_chemical_formula_weight         825.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.779(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7326(18)
_cell_length_b                   13.2010(8)
_cell_length_c                   23.4604(17)
_cell_measurement_reflns_used    5213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.819
_cell_measurement_theta_min      2.33
_cell_volume                     7113.0(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.973
_diffrn_reflns_theta_min         1.773
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0589 before and 0.0516 after correction. The Ratio of minimum to maximum transmission is 0.9480. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       needle
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0384
_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)+(0.0288P)²+15.3152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6402
_reflns_number_total             8524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00288_si_002.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C43.50 H35 Cl O4 P2 Pd'
_cod_database_code               4518624
_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.
;
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H44A(0.5) H44B(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
3.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C12(H12), C16(H16), C22(H22), C6(H6), C37(H37), C10(H10), C31(H31),
 C39(H39), C24(H24), C19(H19), C32(H32), C27(H27), C8(H8), C28(H28), C9(H9),
 C26(H26), C15(H15), C13(H13), C38(H38), C18(H18), C14(H14), C25(H25), C20(H20),
  C7(H7), C21(H21)
3.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.33665(2) 0.35157(2) 0.51203(2) 0.00969(6) Uani 1 1 d . . . . .
P1 P 0.34688(3) 0.31488(5) 0.41856(3) 0.00918(15) Uani 1 1 d . . . . .
P2 P 0.29973(3) 0.51673(5) 0.50301(3) 0.00980(15) Uani 1 1 d . . . . .
Cl1 Cl 0.52523(5) 0.69992(9) 0.81656(5) 0.0533(3) Uani 1 1 d . . . . .
O4 O 0.25202(8) 0.45326(13) 0.37525(9) 0.0099(4) Uani 1 1 d . . . . .
O2 O 0.44859(10) 0.31116(16) 0.63416(10) 0.0209(5) Uani 1 1 d . . . . .
O3 O 0.40906(11) 0.43068(17) 0.67508(10) 0.0277(6) Uani 1 1 d . . . . .
O1 O 0.46293(10) 0.16887(17) 0.58949(11) 0.0290(6) Uani 1 1 d . . . . .
C5 C 0.38870(12) 0.2013(2) 0.41702(13) 0.0118(6) Uani 1 1 d . . . . .
C30 C 0.27829(12) 0.28981(19) 0.35476(13) 0.0092(6) Uani 1 1 d . . . . .
C36 C 0.15105(13) 0.4952(2) 0.34779(13) 0.0119(6) Uani 1 1 d . . . . .
C41 C 0.20780(12) 0.49622(19) 0.39020(13) 0.0101(6) Uani 1 1 d . . . . .
C33 C 0.16830(13) 0.2674(2) 0.26101(13) 0.0133(6) Uani 1 1 d . . . . .
H33 H 0.130993 0.257874 0.229763 0.016 Uiso 1 1 calc R . . . .
C12 C 0.42851(13) 0.4630(2) 0.42287(14) 0.0131(6) Uani 1 1 d . . . . .
H12 H 0.442127 0.454279 0.466119 0.016 Uiso 1 1 calc R . . . .
C3 C 0.42882(14) 0.2258(2) 0.59660(14) 0.0160(6) Uani 1 1 d . . . . .
C16 C 0.36061(14) 0.4251(2) 0.32191(14) 0.0173(6) Uani 1 1 d . . . . .
H16 H 0.327182 0.389945 0.295555 0.021 Uiso 1 1 calc R . . . .
C40 C 0.22474(12) 0.53786(19) 0.44864(13) 0.0104(6) Uani 1 1 d . . . . .
C11 C 0.38027(13) 0.4099(2) 0.38549(13) 0.0115(6) Uani 1 1 d . . . . .
C35 C 0.13990(13) 0.4483(2) 0.28477(13) 0.0118(6) Uani 1 1 d . . . . .
C34 C 0.18074(12) 0.3574(2) 0.29497(12) 0.0112(5) Uani 1 1 d . . . . .
C17 C 0.29500(13) 0.5723(2) 0.57251(13) 0.0120(6) Uani 1 1 d . . . . .
C22 C 0.26491(14) 0.5206(2) 0.60302(14) 0.0168(6) Uani 1 1 d . . . . .
H22 H 0.250701 0.454318 0.589916 0.020 Uiso 1 1 calc R . . . .
C23 C 0.34536(13) 0.6068(2) 0.48270(13) 0.0120(6) Uani 1 1 d . . . . .
C6 C 0.38222(14) 0.1144(2) 0.44754(14) 0.0189(7) Uani 1 1 d . . . . .
H6 H 0.356232 0.115135 0.468881 0.023 Uiso 1 1 calc R . . . .
C29 C 0.23582(12) 0.36572(19) 0.34037(12) 0.0097(6) Uani 1 1 d . . . . .
C37 C 0.10889(13) 0.5405(2) 0.36534(14) 0.0144(6) Uani 1 1 d . . . . .
H37 H 0.069353 0.540412 0.337986 0.017 Uiso 1 1 calc R . . . .
C10 C 0.42728(13) 0.1978(2) 0.38613(13) 0.0136(6) Uani 1 1 d . . . . .
H10 H 0.431867 0.255676 0.364290 0.016 Uiso 1 1 calc R . . . .
C31 C 0.26454(13) 0.2028(2) 0.31891(13) 0.0128(6) Uani 1 1 d . . . . .
H31 H 0.292586 0.150329 0.326071 0.015 Uiso 1 1 calc R . . . .
C39 C 0.18127(13) 0.5849(2) 0.46382(14) 0.0138(6) Uani 1 1 d . . . . .
H39 H 0.190924 0.616477 0.502730 0.017 Uiso 1 1 calc R . . . .
C24 C 0.32606(13) 0.6661(2) 0.43009(14) 0.0152(6) Uani 1 1 d . . . . .
H24 H 0.286836 0.661028 0.402215 0.018 Uiso 1 1 calc R . . . .
C1 C 0.36492(14) 0.2258(2) 0.57366(13) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.342631 0.160737 0.565022 0.018 Uiso 1 1 calc R . . . .
C19 C 0.30956(15) 0.7094(2) 0.64487(15) 0.0211(7) Uani 1 1 d . . . . .
H19 H 0.326213 0.773390 0.660216 0.025 Uiso 1 1 calc R . . . .
C32 C 0.21007(13) 0.1920(2) 0.27269(13) 0.0148(6) Uani 1 1 d . . . . .
H32 H 0.201258 0.131961 0.248656 0.018 Uiso 1 1 calc R . . . .
C27 C 0.44032(14) 0.6835(2) 0.51154(15) 0.0190(7) Uani 1 1 d . . . . .
H27 H 0.479273 0.690286 0.539856 0.023 Uiso 1 1 calc R . . . .
C8 C 0.45180(14) 0.0251(2) 0.41751(15) 0.0212(7) Uani 1 1 d . . . . .
H8 H 0.473448 -0.034539 0.417901 0.025 Uiso 1 1 calc R . . . .
C28 C 0.40331(13) 0.6158(2) 0.52315(14) 0.0163(6) Uani 1 1 d . . . . .
H28 H 0.417241 0.574815 0.558948 0.020 Uiso 1 1 calc R . . . .
C9 C 0.45894(14) 0.1108(2) 0.38700(14) 0.0190(7) Uani 1 1 d . . . . .
H9 H 0.485673 0.110025 0.366564 0.023 Uiso 1 1 calc R . . . .
C43 C 0.07638(13) 0.4199(2) 0.25136(14) 0.0181(7) Uani 1 1 d . . . . .
H43A H 0.064902 0.369904 0.275647 0.027 Uiso 1 1 calc GR . . . .
H43B H 0.071214 0.390879 0.211215 0.027 Uiso 1 1 calc GR . . . .
H43C H 0.052068 0.480495 0.245668 0.027 Uiso 1 1 calc GR . . . .
C4 C 0.40081(14) 0.3604(2) 0.64113(13) 0.0178(6) Uani 1 1 d . . . . .
C26 C 0.42081(15) 0.7422(2) 0.45843(16) 0.0218(7) Uani 1 1 d . . . . .
H26 H 0.446503 0.788135 0.450092 0.026 Uiso 1 1 calc R . . . .
C15 C 0.38958(14) 0.4912(2) 0.29726(15) 0.0198(7) Uani 1 1 d . . . . .
H15 H 0.375984 0.500713 0.254077 0.024 Uiso 1 1 calc R . . . .
C42 C 0.15763(14) 0.5279(2) 0.24613(14) 0.0176(7) Uani 1 1 d . . . . .
H42A H 0.133840 0.588983 0.241503 0.026 Uiso 1 1 calc GR . . . .
H42B H 0.151404 0.499724 0.205537 0.026 Uiso 1 1 calc GR . . . .
H42C H 0.198834 0.545286 0.266983 0.026 Uiso 1 1 calc GR . . . .
C2 C 0.34771(14) 0.3079(2) 0.60222(13) 0.0148(6) Uani 1 1 d . . . . .
H2 H 0.313530 0.301659 0.615025 0.018 Uiso 1 1 calc R . . . .
C13 C 0.45728(14) 0.5293(2) 0.39759(15) 0.0178(7) Uani 1 1 d . . . . .
H13 H 0.490475 0.565358 0.423720 0.021 Uiso 1 1 calc R . . . .
C38 C 0.12418(13) 0.5857(2) 0.42245(14) 0.0156(6) Uani 1 1 d . . . . .
H38 H 0.095040 0.617761 0.433427 0.019 Uiso 1 1 calc R . . . .
C18 C 0.31772(14) 0.6677(2) 0.59448(14) 0.0167(6) Uani 1 1 d . . . . .
H18 H 0.338918 0.704229 0.574712 0.020 Uiso 1 1 calc R . . . .
C14 C 0.43797(14) 0.5431(2) 0.33482(15) 0.0183(7) Uani 1 1 d . . . . .
H14 H 0.457889 0.588089 0.317714 0.022 Uiso 1 1 calc R . . . .
C25 C 0.36404(14) 0.7331(2) 0.41805(15) 0.0197(7) Uani 1 1 d . . . . .
H25 H 0.350665 0.772870 0.381704 0.024 Uiso 1 1 calc R . . . .
C20 C 0.27759(14) 0.6589(2) 0.67275(14) 0.0211(7) Uani 1 1 d . . . . .
H20 H 0.270715 0.689092 0.706204 0.025 Uiso 1 1 calc R . . . .
C7 C 0.41312(16) 0.0268(2) 0.44729(15) 0.0244(8) Uani 1 1 d . . . . .
H7 H 0.407592 -0.032236 0.467683 0.029 Uiso 1 1 calc R . . . .
C21 C 0.25528(15) 0.5635(2) 0.65193(15) 0.0217(7) Uani 1 1 d . . . . .
H21 H 0.233453 0.527957 0.671372 0.026 Uiso 1 1 calc R . . . .
C44 C 0.500000 0.6293(4) 0.750000 0.0495(18) Uani 1 2 d S T P . .
H44A H 0.531884 0.585041 0.748873 0.059 Uiso 0.5 1 calc R . . . .
H44B H 0.468116 0.585040 0.751126 0.059 Uiso 0.5 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
P2 Pd1 P1 106.32(3) . . ?
C1 Pd1 P1 110.43(8) . . ?
C1 Pd1 P2 143.25(8) . . ?
C2 Pd1 P1 149.39(8) . . ?
C2 Pd1 P2 104.24(8) . . ?
C2 Pd1 C1 39.01(11) . . ?
C5 P1 Pd1 116.42(10) . . ?
C30 P1 Pd1 114.39(9) . . ?
C30 P1 C5 101.25(12) . . ?
C11 P1 Pd1 118.52(9) . . ?
C11 P1 C5 101.92(13) . . ?
C11 P1 C30 101.83(13) . . ?
C40 P2 Pd1 117.54(9) . . ?
C17 P2 Pd1 116.37(9) . . ?
C17 P2 C40 100.11(13) . . ?
C23 P2 Pd1 111.90(9) . . ?
C23 P2 C40 106.41(13) . . ?
C23 P2 C17 102.81(13) . . ?
C29 O4 C41 114.1(2) . . ?
C3 O2 C4 109.4(2) . . ?
C6 C5 P1 119.4(2) . . ?
C6 C5 C10 118.1(3) . . ?
C10 C5 P1 122.5(2) . . ?
C29 C30 P1 117.0(2) . . ?
C31 C30 P1 126.1(2) . . ?
C31 C30 C29 116.9(3) . . ?
C41 C36 C35 117.9(3) . . ?
C41 C36 C37 117.0(3) . . ?
C37 C36 C35 125.0(3) . . ?
O4 C41 C40 115.7(3) . . ?
C36 C41 O4 119.8(2) . . ?
C36 C41 C40 124.5(3) . . ?
C32 C33 C34 120.4(3) . . ?
C11 C12 C13 120.4(3) . . ?
O2 C3 C1 107.9(2) . . ?
O1 C3 O2 119.8(3) . . ?
O1 C3 C1 132.3(3) . . ?
C15 C16 C11 120.4(3) . . ?
C41 C40 P2 118.8(2) . . ?
C41 C40 C39 116.6(3) . . ?
C39 C40 P2 124.3(2) . . ?
C12 C11 P1 120.0(2) . . ?
C12 C11 C16 118.7(3) . . ?
C16 C11 P1 121.2(2) . . ?
C36 C35 C42 107.5(2) . . ?
C34 C35 C36 107.1(2) . . ?
C34 C35 C42 108.0(2) . . ?
C43 C35 C36 112.3(2) . . ?
C43 C35 C34 112.5(2) . . ?
C43 C35 C42 109.1(2) . . ?
C33 C34 C35 125.7(3) . . ?
C29 C34 C33 116.8(3) . . ?
C29 C34 C35 117.4(2) . . ?
C22 C17 P2 119.0(2) . . ?
C22 C17 C18 118.2(3) . . ?
C18 C17 P2 122.7(2) . . ?
C21 C22 C17 121.2(3) . . ?
C24 C23 P2 124.0(2) . . ?
C24 C23 C28 118.9(3) . . ?
C28 C23 P2 117.1(2) . . ?
C7 C6 C5 121.0(3) . . ?
O4 C29 C30 115.3(2) . . ?
O4 C29 C34 120.4(2) . . ?
C34 C29 C30 124.3(3) . . ?
C38 C37 C36 120.4(3) . . ?
C9 C10 C5 120.7(3) . . ?
C32 C31 C30 120.4(3) . . ?
C38 C39 C40 120.4(3) . . ?
C23 C24 C25 120.2(3) . . ?
C3 C1 Pd1 106.55(19) . . ?
C2 C1 Pd1 69.33(16) . . ?
C2 C1 C3 107.3(3) . . ?
C20 C19 C18 120.4(3) . . ?
C33 C32 C31 121.1(3) . . ?
C28 C27 C26 120.2(3) . . ?
C7 C8 C9 119.6(3) . . ?
C27 C28 C23 120.6(3) . . ?
C8 C9 C10 120.3(3) . . ?
O2 C4 C2 107.8(2) . . ?
O3 C4 O2 119.6(3) . . ?
O3 C4 C2 132.6(3) . . ?
C25 C26 C27 119.6(3) . . ?
C14 C15 C16 120.5(3) . . ?
C1 C2 Pd1 71.66(16) . . ?
C1 C2 C4 107.4(3) . . ?
C4 C2 Pd1 104.36(19) . . ?
C14 C13 C12 120.5(3) . . ?
C37 C38 C39 121.0(3) . . ?
C19 C18 C17 120.5(3) . . ?
C15 C14 C13 119.4(3) . . ?
C26 C25 C24 120.5(3) . . ?
C19 C20 C21 119.8(3) . . ?
C8 C7 C6 120.2(3) . . ?
C22 C21 C20 119.8(3) . . ?
Cl1 C44 Cl1 114.6(3) 2_656 . ?
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 P1 2.3492(7) . ?
Pd1 P2 2.3427(7) . ?
Pd1 C1 2.141(3) . ?
Pd1 C2 2.111(3) . ?
P1 C5 1.830(3) . ?
P1 C30 1.829(3) . ?
P1 C11 1.825(3) . ?
P2 C40 1.841(3) . ?
P2 C17 1.831(3) . ?
P2 C23 1.821(3) . ?
Cl1 C44 1.724(3) . ?
O4 C41 1.388(3) . ?
O4 C29 1.387(3) . ?
O2 C3 1.402(4) . ?
O2 C4 1.410(4) . ?
O3 C4 1.190(4) . ?
O1 C3 1.187(3) . ?
C5 C6 1.393(4) . ?
C5 C10 1.397(4) . ?
C30 C29 1.399(4) . ?
C30 C31 1.390(4) . ?
C36 C41 1.387(4) . ?
C36 C35 1.531(4) . ?
C36 C37 1.390(4) . ?
C41 C40 1.390(4) . ?
C33 C34 1.399(4) . ?
C33 C32 1.386(4) . ?
C12 C11 1.381(4) . ?
C12 C13 1.392(4) . ?
C3 C1 1.468(4) . ?
C16 C11 1.401(4) . ?
C16 C15 1.384(4) . ?
C40 C39 1.397(4) . ?
C35 C34 1.529(4) . ?
C35 C43 1.520(4) . ?
C35 C42 1.554(4) . ?
C34 C29 1.388(4) . ?
C17 C22 1.389(4) . ?
C17 C18 1.397(4) . ?
C22 C21 1.377(4) . ?
C23 C24 1.388(4) . ?
C23 C28 1.400(4) . ?
C6 C7 1.388(4) . ?
C37 C38 1.385(4) . ?
C10 C9 1.385(4) . ?
C31 C32 1.388(4) . ?
C39 C38 1.385(4) . ?
C24 C25 1.393(4) . ?
C1 C2 1.420(4) . ?
C19 C18 1.385(4) . ?
C19 C20 1.372(4) . ?
C27 C28 1.377(4) . ?
C27 C26 1.392(4) . ?
C8 C9 1.385(4) . ?
C8 C7 1.378(5) . ?
C4 C2 1.466(4) . ?
C26 C25 1.377(5) . ?
C15 C14 1.377(4) . ?
C13 C14 1.381(4) . ?
C20 C21 1.389(4) . ?
