#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308155.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_4308155
loop_
_publ_author_name
'José Vicente'
'Pablo González-Herrero'
'María Pérez-Cadenas'
'Peter G. Jones'
'Delia Bautista'
_publ_section_title
;
Synthesis, Structure, and Luminescence of Di- and Trinuclear Palladium/Gold
and Platinum/Gold Complexes with
(2,7-Di-tert-butylfluoren-9-ylidene)methanedithiolate,1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4718
_journal_page_last               4732
_journal_paper_doi               10.1021/ic070164h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C41 H50 Cl2 N2 Pd S2'
_chemical_formula_weight         812.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.997(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3930(11)
_cell_length_b                   17.702(2)
_cell_length_c                   19.709(2)
_cell_measurement_reflns_used    7682
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     3936.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            73656
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.928
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    'riding, including ideally staggered methyls'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0641P)²+2.1354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                7105
_reflns_number_total             9759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070164h-file003_1.cif
_cod_data_source_block           craque
_cod_original_cell_volume        3936.1(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4308155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.450074(19) 0.434820(11) 0.108146(10) 0.02514(7) Uani 1 1 d . . .
S1 S 0.35915(7) 0.32220(4) 0.11364(4) 0.03276(16) Uani 1 1 d . . .
S2 S 0.57438(6) 0.36653(4) 0.18512(4) 0.02981(15) Uani 1 1 d . . .
C1 C 0.2960(3) 0.14864(16) 0.15067(14) 0.0364(7) Uani 1 1 d . . .
H1 H 0.2552 0.1934 0.1346 0.044 Uiso 1 1 calc R . .
C2 C 0.2365(3) 0.07897(17) 0.14427(15) 0.0400(8) Uani 1 1 d . . .
C3 C 0.3007(3) 0.01407(16) 0.16536(15) 0.0406(8) Uani 1 1 d . . .
H3 H 0.2626 -0.0337 0.1595 0.049 Uiso 1 1 calc R . .
C4 C 0.4184(3) 0.01719(16) 0.19462(14) 0.0390(7) Uani 1 1 d . . .
H4 H 0.4604 -0.0281 0.2077 0.047 Uiso 1 1 calc R . .
C4A C 0.4746(3) 0.08627(15) 0.20479(14) 0.0332(6) Uani 1 1 d . . .
C4B C 0.5897(3) 0.10745(15) 0.24214(14) 0.0321(6) Uani 1 1 d . . .
C5 C 0.6788(3) 0.06519(16) 0.27908(16) 0.0374(7) Uani 1 1 d . . .
H5 H 0.6741 0.0116 0.2794 0.045 Uiso 1 1 calc R . .
C6 C 0.7749(3) 0.10167(17) 0.31547(15) 0.0390(7) Uani 1 1 d . . .
H6 H 0.8354 0.0723 0.3409 0.047 Uiso 1 1 calc R . .
C7 C 0.7860(3) 0.18032(17) 0.31613(14) 0.0338(6) Uani 1 1 d . . .
C8 C 0.6975(3) 0.22271(16) 0.27655(13) 0.0311(6) Uani 1 1 d . . .
H8 H 0.7043 0.2761 0.2750 0.037 Uiso 1 1 calc R . .
C8A C 0.6002(3) 0.18748(15) 0.23977(13) 0.0297(6) Uani 1 1 d . . .
C9 C 0.4940(3) 0.21776(15) 0.19701(13) 0.0286(6) Uani 1 1 d . . .
C9A C 0.4141(3) 0.15299(15) 0.18029(13) 0.0321(6) Uani 1 1 d . . .
C10 C 0.4786(3) 0.28890(15) 0.17163(13) 0.0277(6) Uani 1 1 d . . .
C11 C 0.1022(3) 0.07866(19) 0.12001(17) 0.0461(8) Uani 1 1 d . . .
C12 C 0.0732(4) 0.1238(2) 0.05326(19) 0.0629(12) Uani 1 1 d . . .
H12A H 0.1134 0.1009 0.0175 0.076 Uiso 1 1 calc R . .
H12B H 0.1003 0.1761 0.0609 0.076 Uiso 1 1 calc R . .
H12C H -0.0126 0.1233 0.0387 0.076 Uiso 1 1 calc R . .
C13 C 0.0537(4) -0.0020(2) 0.1066(2) 0.0610(11) Uani 1 1 d . . .
H13A H 0.0930 -0.0258 0.0709 0.073 Uiso 1 1 calc R . .
H13B H -0.0319 0.0002 0.0915 0.073 Uiso 1 1 calc R . .
H13C H 0.0692 -0.0317 0.1489 0.073 Uiso 1 1 calc R . .
C14 C 0.0391(4) 0.1151(2) 0.1755(2) 0.0558(9) Uani 1 1 d . . .
H14A H 0.0701 0.1663 0.1850 0.067 Uiso 1 1 calc R . .
H14B H 0.0531 0.0848 0.2174 0.067 Uiso 1 1 calc R . .
H14C H -0.0462 0.1177 0.1596 0.067 Uiso 1 1 calc R . .
C15 C 0.8861(3) 0.22153(18) 0.36053(15) 0.0389(7) Uani 1 1 d . . .
C16 C 0.9433(3) 0.2813(2) 0.31973(19) 0.0553(10) Uani 1 1 d . . .
H16A H 1.0073 0.3065 0.3498 0.066 Uiso 1 1 calc R . .
H16B H 0.8836 0.3187 0.3016 0.066 Uiso 1 1 calc R . .
H16C H 0.9758 0.2571 0.2817 0.066 Uiso 1 1 calc R . .
C17 C 0.9809(4) 0.1693(2) 0.3949(2) 0.0649(11) Uani 1 1 d . . .
H17A H 1.0427 0.1991 0.4224 0.078 Uiso 1 1 calc R . .
H17B H 1.0159 0.1410 0.3600 0.078 Uiso 1 1 calc R . .
H17C H 0.9458 0.1340 0.4246 0.078 Uiso 1 1 calc R . .
C18 C 0.8318(3) 0.2643(2) 0.41800(18) 0.0545(9) Uani 1 1 d . . .
H18A H 0.8946 0.2914 0.4473 0.065 Uiso 1 1 calc R . .
H18B H 0.7943 0.2279 0.4457 0.065 Uiso 1 1 calc R . .
H18C H 0.7723 0.3005 0.3971 0.065 Uiso 1 1 calc R . .
N21 N 0.3334(2) 0.48870(12) 0.03474(11) 0.0258(5) Uani 1 1 d . . .
C22 C 0.3559(2) 0.56199(14) 0.02284(13) 0.0250(5) Uani 1 1 d . . .
C23 C 0.2830(2) 0.60308(14) -0.02683(13) 0.0260(5) Uani 1 1 d . . .
H23 H 0.3017 0.6541 -0.0355 0.031 Uiso 1 1 calc R . .
C24 C 0.1832(3) 0.57000(15) -0.06363(13) 0.0277(6) Uani 1 1 d . . .
C25 C 0.1637(3) 0.49376(16) -0.04996(14) 0.0324(6) Uani 1 1 d . . .
H25 H 0.0974 0.4683 -0.0743 0.039 Uiso 1 1 calc R . .
C26 C 0.2393(3) 0.45564(16) -0.00192(14) 0.0319(6) Uani 1 1 d . . .
H26 H 0.2246 0.4037 0.0058 0.038 Uiso 1 1 calc R . .
C27 C 0.0963(3) 0.61114(16) -0.11699(14) 0.0312(6) Uani 1 1 d . . .
C28 C 0.0931(3) 0.57074(17) -0.18668(14) 0.0366(7) Uani 1 1 d . . .
H28A H 0.0371 0.5967 -0.2212 0.044 Uiso 1 1 calc R . .
H28B H 0.0678 0.5183 -0.1824 0.044 Uiso 1 1 calc R . .
H28C H 0.1723 0.5717 -0.2007 0.044 Uiso 1 1 calc R . .
C29 C 0.1303(3) 0.69384(16) -0.12441(14) 0.0349(6) Uani 1 1 d . . .
H29A H 0.0720 0.7183 -0.1587 0.042 Uiso 1 1 calc R . .
H29B H 0.2089 0.6968 -0.1390 0.042 Uiso 1 1 calc R . .
H29C H 0.1317 0.7195 -0.0803 0.042 Uiso 1 1 calc R . .
C30 C -0.0287(3) 0.6075(2) -0.09548(17) 0.0452(8) Uani 1 1 d . . .
H30A H -0.0849 0.6340 -0.1295 0.054 Uiso 1 1 calc R . .
H30B H -0.0276 0.6315 -0.0506 0.054 Uiso 1 1 calc R . .
H30C H -0.0529 0.5546 -0.0927 0.054 Uiso 1 1 calc R . .
N31 N 0.5259(2) 0.54158(12) 0.10710(11) 0.0264(5) Uani 1 1 d . . .
C32 C 0.4607(2) 0.59332(15) 0.06618(13) 0.0258(5) Uani 1 1 d . . .
C33 C 0.4926(3) 0.66895(15) 0.06782(13) 0.0279(6) Uani 1 1 d . . .
H33 H 0.4474 0.7035 0.0379 0.033 Uiso 1 1 calc R . .
C34 C 0.5901(2) 0.69540(16) 0.11272(14) 0.0289(6) Uani 1 1 d . . .
C35 C 0.6542(3) 0.64143(16) 0.15304(14) 0.0323(6) Uani 1 1 d . . .
H35 H 0.7218 0.6560 0.1841 0.039 Uiso 1 1 calc R . .
C36 C 0.6204(3) 0.56624(16) 0.14841(14) 0.0312(6) Uani 1 1 d . . .
H36 H 0.6671 0.5305 0.1762 0.037 Uiso 1 1 calc R . .
C37 C 0.6225(3) 0.77921(16) 0.11514(15) 0.0348(6) Uani 1 1 d . . .
C38 C 0.5123(3) 0.82765(18) 0.11925(19) 0.0453(8) Uani 1 1 d . . .
H38A H 0.5346 0.8812 0.1214 0.054 Uiso 1 1 calc R . .
H38B H 0.4777 0.8141 0.1604 0.054 Uiso 1 1 calc R . .
H38C H 0.4540 0.8187 0.0786 0.054 Uiso 1 1 calc R . .
C39 C 0.7140(3) 0.7981(2) 0.17736(19) 0.0528(9) Uani 1 1 d . . .
H39A H 0.7315 0.8523 0.1777 0.063 Uiso 1 1 calc R . .
H39B H 0.7869 0.7695 0.1748 0.063 Uiso 1 1 calc R . .
H39C H 0.6822 0.7845 0.2194 0.063 Uiso 1 1 calc R . .
C40 C 0.6738(4) 0.79835(19) 0.04925(18) 0.0499(9) Uani 1 1 d . . .
H40A H 0.6950 0.8520 0.0495 0.060 Uiso 1 1 calc R . .
H40B H 0.6145 0.7876 0.0095 0.060 Uiso 1 1 calc R . .
H40C H 0.7446 0.7676 0.0468 0.060 Uiso 1 1 calc R . .
C99 C 0.3841(6) 0.5759(3) 0.4343(3) 0.0718(19) Uani 0.824(3) 1 d PDU A 1
H99A H 0.4712 0.5812 0.4445 0.086 Uiso 0.824(3) 1 calc PR A 1
H99B H 0.3655 0.5503 0.3894 0.086 Uiso 0.824(3) 1 calc PR A 1
Cl1 Cl 0.31938(14) 0.66470(7) 0.42968(6) 0.0658(4) Uani 0.824(3) 1 d PD A 1
Cl2 Cl 0.33221(14) 0.51976(7) 0.49875(7) 0.0678(4) Uani 0.824(3) 1 d PD A 1
C99' C 0.373(3) 0.5661(17) 0.460(2) 0.115(10) Uiso 0.176(3) 1 d PDU A 2
H99C H 0.4422 0.5843 0.4396 0.139 Uiso 0.176(3) 1 calc PR A 2
H99D H 0.3999 0.5412 0.5041 0.139 Uiso 0.176(3) 1 calc PR A 2
Cl1' Cl 0.2855(18) 0.5046(11) 0.4035(11) 0.222(8) Uiso 0.176(3) 1 d PD A 2
Cl2' Cl 0.2728(17) 0.6410(10) 0.4698(10) 0.203(8) Uiso 0.176(3) 1 d PD 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'
S S 0.1246 0.1234 '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
N21 Pd N31 78.50(9) . . ?
N21 Pd S1 100.79(6) . . ?
N31 Pd S1 176.17(6) . . ?
N21 Pd S2 175.47(6) . . ?
N31 Pd S2 105.59(6) . . ?
S1 Pd S2 75.27(3) . . ?
C10 S1 Pd 90.49(9) . . ?
C10 S2 Pd 89.92(9) . . ?
C9A C1 C2 120.8(3) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C11 123.2(3) . . ?
C1 C2 C11 118.6(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4A C4 C3 119.9(3) . . ?
C4 C4A C9A 119.6(3) . . ?
C4 C4A C4B 131.8(3) . . ?
C9A C4A C4B 108.5(2) . . ?
C5 C4B C8A 119.7(3) . . ?
C5 C4B C4A 131.9(3) . . ?
C8A C4B C4A 108.2(2) . . ?
C6 C5 C4B 119.4(3) . . ?
C5 C6 C7 122.3(3) . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 C15 122.8(3) . . ?
C8 C7 C15 119.1(3) . . ?
C8A C8 C7 120.7(3) . . ?
C8 C8A C4B 119.7(3) . . ?
C8 C8A C9 131.9(2) . . ?
C4B C8A C9 108.3(3) . . ?
C10 C9 C9A 126.5(3) . . ?
C10 C9 C8A 127.0(3) . . ?
C9A C9 C8A 106.1(2) . . ?
C1 C9A C4A 119.5(3) . . ?
C1 C9A C9 131.9(3) . . ?
C4A C9A C9 108.4(3) . . ?
C9 C10 S2 128.7(2) . . ?
C9 C10 S1 127.0(2) . . ?
S2 C10 S1 104.23(14) . . ?
C14 C11 C12 109.0(3) . . ?
C14 C11 C2 108.8(3) . . ?
C12 C11 C2 110.5(3) . . ?
C14 C11 C13 108.7(3) . . ?
C12 C11 C13 107.8(3) . . ?
C2 C11 C13 112.0(3) . . ?
C17 C15 C7 113.4(3) . . ?
C17 C15 C16 109.2(3) . . ?
C7 C15 C16 111.7(2) . . ?
C17 C15 C18 107.6(3) . . ?
C7 C15 C18 108.0(3) . . ?
C16 C15 C18 106.7(3) . . ?
C26 N21 C22 118.9(2) . . ?
C26 N21 Pd 124.51(18) . . ?
C22 N21 Pd 116.61(18) . . ?
N21 C22 C23 120.9(2) . . ?
N21 C22 C32 114.7(2) . . ?
C23 C22 C32 124.4(2) . . ?
C24 C23 C22 120.7(2) . . ?
C23 C24 C25 116.5(2) . . ?
C23 C24 C27 124.3(2) . . ?
C25 C24 C27 119.2(3) . . ?
C26 C25 C24 120.5(3) . . ?
N21 C26 C25 122.5(3) . . ?
C24 C27 C29 112.0(2) . . ?
C24 C27 C30 109.0(2) . . ?
C29 C27 C30 108.8(2) . . ?
C24 C27 C28 109.0(2) . . ?
C29 C27 C28 109.5(2) . . ?
C30 C27 C28 108.4(3) . . ?
C36 N31 C32 117.9(2) . . ?
C36 N31 Pd 126.47(18) . . ?
C32 N31 Pd 114.95(18) . . ?
N31 C32 C33 120.9(3) . . ?
N31 C32 C22 114.7(2) . . ?
C33 C32 C22 124.3(2) . . ?
C32 C33 C34 121.3(2) . . ?
C35 C34 C33 116.1(3) . . ?
C35 C34 C37 123.1(3) . . ?
C33 C34 C37 120.7(2) . . ?
C34 C35 C36 120.4(3) . . ?
N31 C36 C35 123.4(3) . . ?
C34 C37 C38 110.4(2) . . ?
C34 C37 C39 111.8(3) . . ?
C38 C37 C39 107.9(3) . . ?
C34 C37 C40 107.9(2) . . ?
C38 C37 C40 109.4(3) . . ?
C39 C37 C40 109.4(3) . . ?
Cl1 C99 Cl2 111.3(3) . . ?
Cl1' C99' Cl2' 102.7(15) . . ?
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 N21 2.058(2) . ?
Pd N31 2.079(2) . ?
Pd S1 2.2562(8) . ?
Pd S2 2.2738(7) . ?
S1 C10 1.753(3) . ?
S2 C10 1.752(3) . ?
C1 C9A 1.392(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.394(4) . ?
C2 C11 1.538(5) . ?
C3 C4 1.385(5) . ?
C4 C4A 1.382(4) . ?
C4A C9A 1.418(4) . ?
C4A C4B 1.460(4) . ?
C4B C5 1.384(4) . ?
C4B C8A 1.423(4) . ?
C5 C6 1.382(5) . ?
C6 C7 1.398(4) . ?
C7 C8 1.404(4) . ?
C7 C15 1.523(5) . ?
C8 C8A 1.385(4) . ?
C8A C9 1.475(4) . ?
C9 C10 1.357(4) . ?
C9 C9A 1.473(4) . ?
C11 C14 1.533(5) . ?
C11 C12 1.535(4) . ?
C11 C13 1.541(5) . ?
C15 C17 1.509(5) . ?
C15 C16 1.529(4) . ?
C15 C18 1.561(5) . ?
N21 C26 1.341(4) . ?
N21 C22 1.349(3) . ?
C22 C23 1.397(4) . ?
C22 C32 1.477(4) . ?
C23 C24 1.389(4) . ?
C24 C25 1.400(4) . ?
C24 C27 1.526(4) . ?
C25 C26 1.366(4) . ?
C27 C29 1.526(4) . ?
C27 C30 1.542(4) . ?
C27 C28 1.544(4) . ?
N31 C36 1.330(4) . ?
N31 C32 1.369(3) . ?
C32 C33 1.386(4) . ?
C33 C34 1.401(4) . ?
C34 C35 1.384(4) . ?
C34 C37 1.528(4) . ?
C35 C36 1.385(4) . ?
C37 C38 1.532(4) . ?
C37 C39 1.532(5) . ?
C37 C40 1.534(4) . ?
C99 Cl1 1.733(5) . ?
C99 Cl2 1.778(5) . ?
C99' Cl1' 1.758(17) . ?
C99' Cl2' 1.775(16) . ?
