#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:04:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178679 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/90/4079042.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_4079042
loop_
_publ_author_name
'Yang, Yi-Fan'
'Foo, Cechao'
'Ganguly, Rakesh'
'Li, Yongxin'
'So, Cheuk-Wai'
_publ_section_title
;
 Synthesis of a Tin(II) 1,3-Benzobis(thiophosphinoyl)methanediide Complex
 and Its Reactions with Aluminum Compounds
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6538
_journal_paper_doi               10.1021/om300345u
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C40.06 H34.12 Al2 Cl0.12 P4 S4'
_chemical_formula_weight         826.06
_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                 104.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1789(5)
_cell_length_b                   13.8515(4)
_cell_length_c                   16.5170(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      2.31
_cell_volume                     4029.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66350
_diffrn_reflns_theta_full        31.58
_diffrn_reflns_theta_max         31.58
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         13448
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+1.8133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                9885
_reflns_number_total             13448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300345u_si_001.cif
_cod_data_source_block           scw440
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4079042
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
Cl2 Cl 0.6726(7) 0.5789(8) 0.2476(7) 0.059(3) Uani 0.06 1 d P A -1
Cl1 Cl 0.6817(6) 0.7785(8) 0.3064(7) 0.048(2) Uani 0.06 1 d PU A -1
C41 C 0.6300(17) 0.695(3) 0.244(2) 0.056(11) Uani 0.06 1 d PDU A -1
H41B H 0.6193 0.7193 0.1855 0.067 Uiso 0.06 1 calc PR A -1
H41A H 0.5808 0.6886 0.2587 0.067 Uiso 0.06 1 calc PR A -1
Al1 Al 0.48922(3) 0.04238(4) 0.87951(3) 0.01469(10) Uani 1 1 d . . .
Al2 Al 0.97450(3) 0.35941(3) 0.02296(3) 0.01453(10) Uani 1 1 d . . .
C1 C 0.55697(9) 0.09635(11) 0.97938(10) 0.0141(3) Uani 1 1 d . . .
C2 C 0.49528(12) 0.09837(14) 0.77272(11) 0.0286(4) Uani 1 1 d . . .
H2A H 0.4772 0.1653 0.7694 0.043 Uiso 1 1 calc R . .
H2B H 0.4636 0.0608 0.7269 0.043 Uiso 1 1 calc R . .
H2C H 0.5481 0.0971 0.7684 0.043 Uiso 1 1 calc R . .
C3 C 0.68346(9) 0.14844(11) 1.09890(10) 0.0151(3) Uani 1 1 d . . .
C4 C 0.75890(10) 0.16473(12) 1.13953(11) 0.0186(3) Uani 1 1 d . . .
H4 H 0.7973 0.1212 1.1329 0.022 Uiso 1 1 calc R . .
C5 C 0.77734(10) 0.24601(13) 1.19017(11) 0.0230(4) Uani 1 1 d . . .
H5 H 0.8289 0.2584 1.2176 0.028 Uiso 1 1 calc R . .
C6 C 0.72112(10) 0.30928(13) 1.20107(11) 0.0233(4) Uani 1 1 d . . .
H6 H 0.7346 0.3644 1.2358 0.028 Uiso 1 1 calc R . .
C7 C 0.64504(10) 0.29222(12) 1.16129(10) 0.0185(3) Uani 1 1 d . . .
H7 H 0.6064 0.3344 1.1697 0.022 Uiso 1 1 calc R . .
C8 C 0.62691(9) 0.21242(12) 1.10919(10) 0.0152(3) Uani 1 1 d . . .
C9 C 0.70696(9) 0.01187(12) 0.97123(10) 0.0155(3) Uani 1 1 d . . .
C10 C 0.72121(10) -0.08510(13) 0.95830(11) 0.0221(4) Uani 1 1 d . . .
H10 H 0.6946 -0.1342 0.9795 0.027 Uiso 1 1 calc R . .
C11 C 0.77467(12) -0.10946(15) 0.91417(13) 0.0303(4) Uani 1 1 d . . .
H11 H 0.7839 -0.1754 0.9042 0.036 Uiso 1 1 calc R . .
C12 C 0.81433(11) -0.03775(16) 0.88478(13) 0.0308(4) Uani 1 1 d . . .
H12 H 0.8516 -0.0548 0.8558 0.037 Uiso 1 1 calc R . .
C13 C 0.80018(11) 0.05856(15) 0.89728(12) 0.0265(4) Uani 1 1 d . . .
H13 H 0.8276 0.1073 0.8768 0.032 Uiso 1 1 calc R . .
C14 C 0.74608(10) 0.08410(13) 0.93968(11) 0.0209(3) Uani 1 1 d . . .
H14 H 0.7356 0.1502 0.9473 0.025 Uiso 1 1 calc R . .
C15 C 0.48183(9) 0.28061(11) 1.00336(10) 0.0156(3) Uani 1 1 d . . .
C16 C 0.44315(10) 0.33654(13) 1.04953(11) 0.0204(3) Uani 1 1 d . . .
H16 H 0.4407 0.3164 1.1038 0.024 Uiso 1 1 calc R . .
C17 C 0.40827(10) 0.42169(13) 1.01617(13) 0.0259(4) Uani 1 1 d . . .
H17 H 0.3833 0.4609 1.0483 0.031 Uiso 1 1 calc R . .
C18 C 0.40978(11) 0.44960(13) 0.93608(14) 0.0292(4) Uani 1 1 d . . .
H18 H 0.3854 0.5077 0.9133 0.035 Uiso 1 1 calc R . .
C19 C 0.44675(11) 0.39321(14) 0.88868(13) 0.0293(4) Uani 1 1 d . . .
H19 H 0.4468 0.4119 0.8334 0.035 Uiso 1 1 calc R . .
C20 C 0.48369(10) 0.30915(13) 0.92288(12) 0.0227(4) Uani 1 1 d . . .
H20 H 0.5102 0.2712 0.8914 0.027 Uiso 1 1 calc R . .
C21 C 0.93562(9) 0.47781(12) 0.06028(10) 0.0143(3) Uani 1 1 d . . .
C22 C 0.93756(10) 0.23710(13) 0.05833(12) 0.0235(4) Uani 1 1 d . . .
H22A H 0.9445 0.2374 0.1191 0.035 Uiso 1 1 calc R . .
H22B H 0.9662 0.1833 0.0426 0.035 Uiso 1 1 calc R . .
H22C H 0.8835 0.2295 0.0310 0.035 Uiso 1 1 calc R . .
C23 C 0.83981(9) 0.62103(12) 0.08237(10) 0.0155(3) Uani 1 1 d . . .
C24 C 0.77337(10) 0.67266(13) 0.07808(11) 0.0206(3) Uani 1 1 d . . .
H24 H 0.7339 0.6733 0.0281 0.025 Uiso 1 1 calc R . .
C25 C 0.76569(11) 0.72327(14) 0.14822(12) 0.0254(4) Uani 1 1 d D . .
H25 H 0.7196 0.7562 0.1471 0.031 Uiso 1 1 calc R . .
C26 C 0.82468(11) 0.72608(13) 0.21977(11) 0.0244(4) Uani 1 1 d . . .
H26 H 0.8189 0.7618 0.2669 0.029 Uiso 1 1 calc R . .
C27 C 0.89239(10) 0.67723(12) 0.22339(11) 0.0201(3) Uani 1 1 d . . .
H27 H 0.9333 0.6811 0.2719 0.024 Uiso 1 1 calc R . .
C28 C 0.89913(9) 0.62275(12) 0.15489(10) 0.0155(3) Uani 1 1 d . . .
C29 C 0.78349(9) 0.48003(12) -0.05458(10) 0.0148(3) Uani 1 1 d . . .
C30 C 0.75039(9) 0.49515(13) -0.13919(10) 0.0181(3) Uani 1 1 d . . .
H30 H 0.7692 0.5444 -0.1687 0.022 Uiso 1 1 calc R . .
C31 C 0.68952(10) 0.43776(13) -0.18033(11) 0.0215(4) Uani 1 1 d . . .
H31 H 0.6675 0.4471 -0.2382 0.026 Uiso 1 1 calc R . .
C32 C 0.66119(10) 0.36736(13) -0.13703(11) 0.0209(4) Uani 1 1 d . . .
H32 H 0.6197 0.3285 -0.1653 0.025 Uiso 1 1 calc R . .
C33 C 0.69312(10) 0.35314(12) -0.05209(11) 0.0202(3) Uani 1 1 d . . .
H33 H 0.6731 0.3052 -0.0224 0.024 Uiso 1 1 calc R . .
C34 C 0.75444(9) 0.40929(12) -0.01098(10) 0.0179(3) Uani 1 1 d . . .
H34 H 0.7766 0.3995 0.0468 0.022 Uiso 1 1 calc R . .
C35 C 1.01617(9) 0.48646(12) 0.23959(10) 0.0158(3) Uani 1 1 d . . .
C36 C 1.09325(10) 0.48623(14) 0.27872(11) 0.0236(4) Uani 1 1 d . . .
H36 H 1.1281 0.5197 0.2544 0.028 Uiso 1 1 calc R . .
C37 C 1.11922(11) 0.43667(14) 0.35376(12) 0.0276(4) Uani 1 1 d . . .
H37 H 1.1719 0.4361 0.3804 0.033 Uiso 1 1 calc R . .
C38 C 1.06883(11) 0.38840(14) 0.38965(12) 0.0270(4) Uani 1 1 d . . .
H38 H 1.0868 0.3553 0.4411 0.032 Uiso 1 1 calc R . .
C39 C 0.99242(11) 0.38828(14) 0.35088(12) 0.0282(4) Uani 1 1 d . . .
H39 H 0.9578 0.3551 0.3757 0.034 Uiso 1 1 calc R . .
C40 C 0.96596(10) 0.43657(13) 0.27571(12) 0.0245(4) Uani 1 1 d . . .
H40 H 0.9133 0.4356 0.2488 0.029 Uiso 1 1 calc R . .
P1 P 0.64193(2) 0.04797(3) 1.03217(3) 0.01354(8) Uani 1 1 d . . .
P2 P 0.53375(2) 0.17487(3) 1.04903(3) 0.01333(8) Uani 1 1 d . . .
P3 P 0.86474(2) 0.54795(3) 0.00202(3) 0.01367(8) Uani 1 1 d . . .
P4 P 0.97850(2) 0.54933(3) 0.14271(3) 0.01395(9) Uani 1 1 d . . .
S1 S 0.63542(2) -0.06559(3) 1.11077(3) 0.01664(9) Uani 1 1 d . . .
S2 S 0.48052(2) 0.11915(3) 1.13523(3) 0.01732(9) Uani 1 1 d . . .
S3 S 0.89423(2) 0.64539(3) -0.07886(3) 0.01669(9) Uani 1 1 d . . .
S4 S 1.06135(2) 0.64107(3) 0.12316(3) 0.01745(9) Uani 1 1 d . . .
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'
Al Al 0.0645 0.0514 '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'
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'
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
Cl1 C41 Cl2 115(2) . .
Cl1 C41 H41B 108.4 . .
Cl2 C41 H41B 108.4 . .
Cl1 C41 H41A 108.4 . .
Cl2 C41 H41A 108.4 . .
H41B C41 H41A 107.5 . .
C1 Al1 C2 116.56(8) . .
C1 Al1 S2 109.94(5) . 3_657
C2 Al1 S2 102.65(6) . 3_657
C1 Al1 S1 108.07(5) . 3_657
C2 Al1 S1 106.26(7) . 3_657
S2 Al1 S1 113.44(2) 3_657 3_657
C21 Al2 C22 117.08(8) . .
C21 Al2 S3 108.33(5) . 3_765
C22 Al2 S3 104.41(6) . 3_765
C21 Al2 S4 107.40(5) . 3_765
C22 Al2 S4 106.02(6) . 3_765
S3 Al2 S4 113.83(2) 3_765 3_765
P2 C1 P1 104.37(9) . .
P2 C1 Al1 127.19(9) . .
P1 C1 Al1 125.68(9) . .
Al1 C2 H2A 109.5 . .
Al1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Al1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 C8 120.40(15) . .
C4 C3 P1 129.02(13) . .
C8 C3 P1 110.54(12) . .
C3 C4 C5 118.94(16) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 C4 120.76(16) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.40(16) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 118.78(16) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C3 120.69(15) . .
C7 C8 P2 127.84(13) . .
C3 C8 P2 111.47(12) . .
C10 C9 C14 120.03(15) . .
C10 C9 P1 121.67(13) . .
C14 C9 P1 118.24(13) . .
C11 C10 C9 119.57(17) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C12 C11 C10 120.08(18) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 120.49(17) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 120.16(18) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 119.64(17) . .
C13 C14 H14 120.2 . .
C9 C14 H14 120.2 . .
C16 C15 C20 119.89(15) . .
C16 C15 P2 120.36(13) . .
C20 C15 P2 119.66(13) . .
C17 C16 C15 119.90(17) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C18 C17 C16 120.10(17) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.49(17) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 119.53(18) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C19 C20 C15 120.04(17) . .
C19 C20 H20 120.0 . .
C15 C20 H20 120.0 . .
P3 C21 P4 104.53(9) . .
P3 C21 Al2 125.71(9) . .
P4 C21 Al2 127.71(9) . .
Al2 C22 H22A 109.5 . .
Al2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Al2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C28 120.70(15) . .
C24 C23 P3 128.40(13) . .
C28 C23 P3 110.89(12) . .
C23 C24 C25 118.83(16) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C26 C25 C24 120.56(17) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.80(16) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 118.92(16) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C27 C28 C23 120.08(15) . .
C27 C28 P4 128.78(13) . .
C23 C28 P4 111.13(12) . .
C30 C29 C34 119.90(15) . .
C30 C29 P3 122.40(13) . .
C34 C29 P3 117.69(12) . .
C29 C30 C31 119.75(16) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C32 C31 C30 120.16(16) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 120.34(16) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 119.76(16) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C29 120.07(16) . .
C33 C34 H34 120.0 . .
C29 C34 H34 120.0 . .
C36 C35 C40 119.48(16) . .
C36 C35 P4 122.13(13) . .
C40 C35 P4 118.39(13) . .
C35 C36 C37 119.69(17) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C38 C37 C36 120.39(17) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
C39 C38 C37 120.04(17) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.10(18) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 120.29(17) . .
C39 C40 H40 119.9 . .
C35 C40 H40 119.9 . .
C1 P1 C9 117.26(8) . .
C1 P1 C3 101.31(8) . .
C9 P1 C3 108.62(8) . .
C1 P1 S1 115.75(6) . .
C9 P1 S1 106.72(6) . .
C3 P1 S1 106.39(5) . .
C1 P2 C15 115.21(8) . .
C1 P2 C8 101.45(8) . .
C15 P2 C8 108.48(7) . .
C1 P2 S2 117.59(6) . .
C15 P2 S2 107.86(6) . .
C8 P2 S2 105.27(5) . .
C21 P3 C29 113.70(8) . .
C21 P3 C23 101.28(8) . .
C29 P3 C23 110.44(7) . .
C21 P3 S3 117.18(6) . .
C29 P3 S3 108.45(6) . .
C23 P3 S3 105.13(6) . .
C21 P4 C35 115.20(8) . .
C21 P4 C28 101.23(8) . .
C35 P4 C28 108.06(7) . .
C21 P4 S4 116.15(6) . .
C35 P4 S4 107.82(6) . .
C28 P4 S4 107.70(6) . .
P1 S1 Al1 98.41(2) . 3_657
P2 S2 Al1 97.12(2) . 3_657
P3 S3 Al2 97.43(2) . 3_765
P4 S4 Al2 97.61(2) . 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2 C41 1.78(4) .
Cl1 C41 1.67(4) .
C41 H41B 0.9900 .
C41 H41A 0.9900 .
Al1 C1 1.9469(17) .
Al1 C2 1.9547(18) .
Al1 S2 2.3311(6) 3_657
Al1 S1 2.3331(7) 3_657
Al2 C21 1.9454(17) .
Al2 C22 1.9639(18) .
Al2 S3 2.3367(6) 3_765
Al2 S4 2.3391(6) 3_765
C1 P2 1.7102(16) .
C1 P1 1.7111(16) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.388(2) .
C3 C8 1.399(2) .
C3 P1 1.8191(17) .
C4 C5 1.393(2) .
C4 H4 0.9500 .
C5 C6 1.391(3) .
C5 H5 0.9500 .
C6 C7 1.397(2) .
C6 H6 0.9500 .
C7 C8 1.389(2) .
C7 H7 0.9500 .
C8 P2 1.8146(16) .
C9 C10 1.394(2) .
C9 C14 1.401(2) .
C9 P1 1.8028(16) .
C10 C11 1.393(3) .
C10 H10 0.9500 .
C11 C12 1.384(3) .
C11 H11 0.9500 .
C12 C13 1.384(3) .
C12 H12 0.9500 .
C13 C14 1.387(2) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.393(2) .
C15 C20 1.395(2) .
C15 P2 1.8035(16) .
C16 C17 1.387(3) .
C16 H16 0.9500 .
C17 C18 1.385(3) .
C17 H17 0.9500 .
C18 C19 1.391(3) .
C18 H18 0.9500 .
C19 C20 1.392(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 P3 1.7077(16) .
C21 P4 1.7080(16) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.390(2) .
C23 C28 1.400(2) .
C23 P3 1.8136(17) .
C24 C25 1.390(3) .
C24 H24 0.9500 .
C25 C26 1.386(3) .
C25 H25 0.9500 .
C26 C27 1.393(3) .
C26 H26 0.9500 .
C27 C28 1.391(2) .
C27 H27 0.9500 .
C28 P4 1.8166(17) .
C29 C30 1.394(2) .
C29 C34 1.395(2) .
C29 P3 1.8048(16) .
C30 C31 1.395(2) .
C30 H30 0.9500 .
C31 C32 1.382(3) .
C31 H31 0.9500 .
C32 C33 1.393(2) .
C32 H32 0.9500 .
C33 C34 1.391(2) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.390(2) .
C35 C40 1.391(2) .
C35 P4 1.8014(17) .
C36 C37 1.393(3) .
C36 H36 0.9500 .
C37 C38 1.381(3) .
C37 H37 0.9500 .
C38 C39 1.378(3) .
C38 H38 0.9500 .
C39 C40 1.387(3) .
C39 H39 0.9500 .
C40 H40 0.9500 .
P1 S1 2.0616(6) .
P2 S2 2.0596(6) .
P3 S3 2.0612(6) .
P4 S4 2.0564(6) .
S1 Al1 2.3331(7) 3_657
S2 Al1 2.3312(6) 3_657
S3 Al2 2.3367(6) 3_765
S4 Al2 2.3391(6) 3_765
