#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/86/4308648.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_4308648
loop_
_publ_author_name
'Wolfgang Petz'
'Christian Kutschera'
'Maya Heitbaum'
'Gernot Frenking'
'Ralf Tonner'
'Bernhard Neumüller'
_publ_contact_author
;
        Gernot Frenking
        Fachbereich Chemie
        Universität Marburg
        Hans-Meerwein-Strasse
        35032 Marburg
        Germany
;
_publ_contact_author_email       frenking@chemie.uni-marburg.de
_publ_contact_author_fax         'int. 6421-28-25566'
_publ_contact_author_phone       'int. 6421-28-25563'
_publ_section_title
;
Experimental and Theoretical Studies of Carbodiphosphorane-CX2 Adducts
with Unusual Bonding Situations: Preparation, Crystal Structures, and
Bonding Analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M =
Cr, Mo, W)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1263
_journal_page_last               1274
_journal_paper_doi               10.1021/ic048397l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[Cr(CO)~4~{S~2~CC(PPh~3~)~2~}]^.^2THF'
_chemical_formula_sum            'C50 H46 Cr O6 P2 S2'
_chemical_formula_weight         920.93
_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                 103.37(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.493(1)
_cell_length_b                   22.302(3)
_cell_length_c                   20.261(2)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.83
_cell_volume                     4612.9(9)
_computing_cell_refinement       'IPDS I (Stoe)'
_computing_data_collection       'IPDS I (Stoe)'
_computing_data_reduction        'IPDS I (Stoe)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON-98 (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'IPDS I (Stoe)'
_diffrn_measurement_method       'IPDS I (Stoe)'
_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  0.3601
_diffrn_reflns_av_sigmaI/netI    0.3532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35628
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small plates'
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.2288
_refine_ls_R_factor_gt           0.0888
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0642P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                2721
_reflns_number_total             8758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048397lsi20041124_051054_3.cif
_cod_data_source_block           pe52
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4308648
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
Cr1 Cr 0.66967(13) 0.37292(6) 0.16322(7) 0.0301(4) Uani 1 1 d . . .
C1 C 0.6732(9) 0.3850(4) 0.2508(5) 0.043(2) Uani 1 1 d . . .
O1 O 0.6817(7) 0.3921(4) 0.3091(4) 0.071(2) Uani 1 1 d . . .
C2 C 0.8392(9) 0.3935(4) 0.1739(4) 0.040(2) Uani 1 1 d . . .
O2 O 0.9500(6) 0.4097(3) 0.1839(3) 0.057(2) Uani 1 1 d . . .
C3 C 0.7120(8) 0.2936(4) 0.1858(4) 0.036(2) Uani 1 1 d . . .
O3 O 0.7430(6) 0.2441(3) 0.1997(4) 0.057(2) Uani 1 1 d . . .
C4 C 0.6360(9) 0.4528(4) 0.1413(5) 0.043(2) Uani 1 1 d . . .
O4 O 0.6228(8) 0.5047(3) 0.1309(4) 0.075(2) Uani 1 1 d . . .
S1 S 0.4388(2) 0.34634(9) 0.13062(11) 0.0305(5) Uani 1 1 d . . .
S2 S 0.61201(19) 0.34448(10) 0.04207(11) 0.0302(5) Uani 1 1 d . . .
C5 C 0.3492(7) 0.3128(3) -0.0034(4) 0.0271(19) Uani 1 1 d . . .
C6 C 0.4564(7) 0.3328(3) 0.0512(4) 0.0216(17) Uani 1 1 d . . .
P1 P 0.19239(15) 0.33726(7) -0.00058(8) 0.0270(5) Uani 1 1 d . . .
C7 C 0.20189(15) 0.41368(7) 0.03021(8) 0.0269(19) Uani 1 1 d R . .
C8 C 0.11378(15) 0.43336(7) 0.06721(8) 0.042(2) Uani 1 1 d R . .
H81 H 0.0547 0.4054 0.0804 0.106(7) Uiso 1 1 d R . .
C9 C 0.11125(15) 0.49347(7) 0.08508(8) 0.052(3) Uani 1 1 d R . .
H91 H 0.0504 0.5071 0.1106 0.106(7) Uiso 1 1 d R . .
C10 C 0.19685(15) 0.53391(7) 0.06594(8) 0.046(3) Uani 1 1 d R . .
H101 H 0.1951 0.5754 0.0783 0.106(7) Uiso 1 1 d R . .
C11 C 0.28496(15) 0.51424(7) 0.02894(8) 0.051(3) Uani 1 1 d R . .
H111 H 0.3441 0.5422 0.0157 0.106(7) Uiso 1 1 d R . .
C12 C 0.28748(15) 0.45412(7) 0.01107(8) 0.037(2) Uani 1 1 d R . .
H121 H 0.3483 0.4405 -0.0145 0.106(7) Uiso 1 1 d R . .
C13 C 0.08510(15) 0.34153(7) -0.08511(8) 0.030(2) Uani 1 1 d R . .
C14 C 0.11409(15) 0.38496(7) -0.12862(8) 0.042(2) Uani 1 1 d R . .
H141 H 0.1928 0.4083 -0.1153 0.106(7) Uiso 1 1 d R . .
C15 C 0.02913(15) 0.39465(7) -0.19136(8) 0.054(3) Uani 1 1 d R . .
H151 H 0.0492 0.4247 -0.2214 0.106(7) Uiso 1 1 d R . .
C16 C -0.08482(15) 0.36091(7) -0.21059(8) 0.065(3) Uani 1 1 d R . .
H161 H -0.1435 0.3676 -0.2539 0.106(7) Uiso 1 1 d R . .
C17 C -0.11382(15) 0.31748(7) -0.16707(8) 0.052(3) Uani 1 1 d R . .
H171 H -0.1925 0.2942 -0.1804 0.106(7) Uiso 1 1 d R . .
C18 C -0.02886(15) 0.30779(7) -0.10433(8) 0.041(2) Uani 1 1 d R . .
H181 H -0.0489 0.2778 -0.0743 0.106(7) Uiso 1 1 d R . .
C19 C 0.11009(15) 0.29129(7) 0.05102(8) 0.031(2) Uani 1 1 d R . .
C20 C -0.02331(15) 0.29628(7) 0.04752(8) 0.039(2) Uani 1 1 d R . .
H201 H -0.0746 0.3256 0.0182 0.106(7) Uiso 1 1 d R . .
C21 C -0.08239(15) 0.25884(7) 0.08649(8) 0.047(3) Uani 1 1 d R . .
H211 H -0.1745 0.2623 0.0841 0.106(7) Uiso 1 1 d R . .
C22 C -0.00808(15) 0.21640(7) 0.12895(8) 0.049(3) Uani 1 1 d R . .
H221 H -0.0489 0.1905 0.1559 0.106(7) Uiso 1 1 d R . .
C23 C 0.12532(15) 0.21141(7) 0.13244(8) 0.043(2) Uani 1 1 d R . .
H231 H 0.1766 0.1821 0.1618 0.106(7) Uiso 1 1 d R . .
C24 C 0.18440(15) 0.24885(7) 0.09347(8) 0.035(2) Uani 1 1 d R . .
H241 H 0.2765 0.2454 0.0959 0.106(7) Uiso 1 1 d R . .
P2 P 0.38222(15) 0.26406(7) -0.06540(8) 0.0283(5) Uani 1 1 d . . .
C25 C 0.43135(15) 0.29888(7) -0.13703(8) 0.033(2) Uani 1 1 d R . .
C26 C 0.43980(15) 0.26498(7) -0.19343(8) 0.041(2) Uani 1 1 d R . .
H261 H 0.4146 0.2235 -0.1960 0.106(7) Uiso 1 1 d R . .
C27 C 0.48465(15) 0.29117(7) -0.24605(8) 0.052(3) Uani 1 1 d R . .
H271 H 0.4905 0.2678 -0.2850 0.106(7) Uiso 1 1 d R . .
C28 C 0.52106(15) 0.35124(7) -0.24226(8) 0.056(3) Uani 1 1 d R . .
H281 H 0.5520 0.3693 -0.2786 0.106(7) Uiso 1 1 d R . .
C29 C 0.51261(15) 0.38514(7) -0.18586(8) 0.048(3) Uani 1 1 d R . .
H291 H 0.5378 0.4266 -0.1832 0.106(7) Uiso 1 1 d R . .
C30 C 0.46777(15) 0.35896(7) -0.13325(8) 0.038(2) Uani 1 1 d R . .
H301 H 0.4619 0.3824 -0.0943 0.106(7) Uiso 1 1 d R . .
C31 C 0.23708(15) 0.21997(7) -0.10075(8) 0.031(2) Uani 1 1 d R . .
C32 C 0.19551(15) 0.17767(7) -0.05991(8) 0.043(2) Uani 1 1 d R . .
H321 H 0.2428 0.1725 -0.0137 0.106(7) Uiso 1 1 d R . .
C33 C 0.08547(15) 0.14287(7) -0.08601(8) 0.056(3) Uani 1 1 d R . .
H331 H 0.0568 0.1137 -0.0578 0.106(7) Uiso 1 1 d R . .
C34 C 0.01700(15) 0.15037(7) -0.15295(8) 0.064(3) Uani 1 1 d R . .
H341 H -0.0590 0.1263 -0.1710 0.106(7) Uiso 1 1 d R . .
C35 C 0.05857(15) 0.19266(7) -0.19379(8) 0.050(3) Uani 1 1 d R . .
H351 H 0.0113 0.1978 -0.2400 0.106(7) Uiso 1 1 d R . .
C36 C 0.16860(15) 0.22746(7) -0.16770(8) 0.035(2) Uani 1 1 d R . .
H361 H 0.1973 0.2567 -0.1959 0.106(7) Uiso 1 1 d R . .
C37 C 0.51244(15) 0.21256(7) -0.02572(8) 0.030(2) Uani 1 1 d R . .
C38 C 0.51210(15) 0.18881(7) 0.03766(8) 0.045(2) Uani 1 1 d R . .
H381 H 0.4477 0.2018 0.0613 0.106(7) Uiso 1 1 d R . .
C39 C 0.60498(15) 0.14624(7) 0.06675(8) 0.050(3) Uani 1 1 d R . .
H391 H 0.6048 0.1298 0.1105 0.106(7) Uiso 1 1 d R . .
C40 C 0.69820(15) 0.12741(7) 0.03246(8) 0.059(3) Uani 1 1 d R . .
H401 H 0.7624 0.0980 0.0526 0.106(7) Uiso 1 1 d R . .
C41 C 0.69854(15) 0.15117(7) -0.03093(8) 0.051(3) Uani 1 1 d R . .
H411 H 0.7629 0.1382 -0.0546 0.106(7) Uiso 1 1 d R . .
C42 C 0.60566(15) 0.19374(7) -0.06002(8) 0.040(2) Uani 1 1 d R . .
H421 H 0.6059 0.2101 -0.1038 0.106(7) Uiso 1 1 d R . .
O5 O 0.3052(13) 0.5285(4) 0.3251(5) 0.135(5) Uani 1 1 d . . .
C43 C 0.3468(19) 0.4847(7) 0.3738(8) 0.132(7) Uani 1 1 d . . .
H431 H 0.2798 0.4787 0.4004 0.106(7) Uiso 1 1 calc R . .
H432 H 0.4291 0.4976 0.4052 0.106(7) Uiso 1 1 calc R . .
C44 C 0.3685(14) 0.4290(6) 0.3415(8) 0.093(5) Uani 1 1 d . . .
H441 H 0.3145 0.3962 0.3537 0.106(7) Uiso 1 1 calc R . .
H442 H 0.4619 0.4171 0.3542 0.106(7) Uiso 1 1 calc R . .
C45 C 0.3268(18) 0.4437(7) 0.2675(8) 0.137(7) Uani 1 1 d . . .
H451 H 0.4036 0.4469 0.2471 0.106(7) Uiso 1 1 calc R . .
H452 H 0.2666 0.4127 0.2429 0.106(7) Uiso 1 1 calc R . .
C46 C 0.2628(9) 0.4993(3) 0.2657(5) 0.158(9) Uani 1 1 d . . .
H461 H 0.1670 0.4928 0.2573 0.106(7) Uiso 1 1 calc R . .
H462 H 0.2804 0.5239 0.2281 0.106(7) Uiso 1 1 calc R . .
O6 O 0.2216(9) 0.4555(3) 0.6761(5) 0.193(10) Uiso 0.60 1 d PR A 1
C47 C 0.0823(9) 0.4579(3) 0.6359(5) 0.189(17) Uiso 0.60 1 d PR A 1
H471 H 0.0232 0.4751 0.6604 0.106(7) Uiso 0.60 1 d PR B 1
H472 H 0.0501 0.4200 0.6165 0.106(7) Uiso 0.60 1 d PR C 1
C48 C 0.1206(9) 0.5016(3) 0.5843(5) 0.147(12) Uiso 0.60 1 d PR A 1
H481 H 0.1344 0.5413 0.6027 0.106(7) Uiso 0.60 1 d PR D 1
H482 H 0.0538 0.5029 0.5430 0.106(7) Uiso 0.60 1 d PR E 1
C49 C 0.2495(9) 0.4751(3) 0.5717(5) 0.200(17) Uiso 0.60 1 d PR A 1
H491 H 0.3062 0.5054 0.5608 0.106(7) Uiso 0.60 1 d PR F 1
H492 H 0.2339 0.4447 0.5372 0.106(7) Uiso 0.60 1 d PR G 1
C50 C 0.2956(9) 0.4519(3) 0.6348(5) 0.124(10) Uiso 0.60 1 d PR A 1
H501 H 0.3154 0.4103 0.6300 0.106(7) Uiso 0.60 1 d PR H 1
H502 H 0.3766 0.4717 0.6548 0.106(7) Uiso 0.60 1 d PR I 1
O7 O 0.1071(9) 0.4780(3) 0.6560(5) 0.24(2) Uiso 0.40 1 d PR J 2
C51 C 0.0487(9) 0.4587(3) 0.5844(5) 0.119(14) Uiso 0.40 1 d PR J 2
H511 H -0.0245 0.4832 0.5629 0.106(7) Uiso 0.40 1 d PR K 2
H512 H 0.0235 0.4172 0.5815 0.106(7) Uiso 0.40 1 d PR L 2
C52 C 0.1672(9) 0.4700(3) 0.5565(5) 0.115(13) Uiso 0.40 1 d PR J 2
H521 H 0.1883 0.5119 0.5602 0.106(7) Uiso 0.40 1 d PR M 2
H522 H 0.1478 0.4595 0.5093 0.106(7) Uiso 0.40 1 d PR N 2
C53 C 0.2833(9) 0.4344(3) 0.5936(5) 0.134(16) Uiso 0.40 1 d PR J 2
H531 H 0.3653 0.4553 0.6006 0.106(7) Uiso 0.40 1 d PR O 2
H532 H 0.2893 0.3949 0.5757 0.106(7) Uiso 0.40 1 d PR P 2
C54 C 0.2189(9) 0.4368(3) 0.6537(5) 0.144(16) Uiso 0.40 1 d PR J 2
H541 H 0.1894 0.3968 0.6598 0.106(7) Uiso 0.40 1 d PR Q 2
H542 H 0.2872 0.4456 0.6930 0.106(7) Uiso 0.40 1 d PR R 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
C1 Cr1 C2 92.8(4) . . ?
C1 Cr1 C4 93.0(4) . . ?
C2 Cr1 C4 84.9(4) . . ?
C1 Cr1 C3 87.2(4) . . ?
C2 Cr1 C3 92.3(4) . . ?
C4 Cr1 C3 177.2(4) . . ?
C1 Cr1 S1 95.6(3) . . ?
C2 Cr1 S1 171.4(3) . . ?
C4 Cr1 S1 92.7(3) . . ?
C3 Cr1 S1 90.1(3) . . ?
C1 Cr1 S2 165.8(3) . . ?
C2 Cr1 S2 101.1(3) . . ?
C4 Cr1 S2 91.1(3) . . ?
C3 Cr1 S2 89.4(3) . . ?
S1 Cr1 S2 70.61(8) . . ?
O1 C1 Cr1 176.7(8) . . ?
O2 C2 Cr1 175.9(8) . . ?
O3 C3 Cr1 177.6(8) . . ?
O4 C4 Cr1 175.1(9) . . ?
C6 S1 Cr1 88.9(3) . . ?
C6 S2 Cr1 87.2(3) . . ?
C6 C5 P1 116.6(6) . . ?
C6 C5 P2 119.3(6) . . ?
P1 C5 P2 124.1(4) . . ?
C5 C6 S1 123.0(6) . . ?
C5 C6 S2 123.8(6) . . ?
S1 C6 S2 113.2(4) . . ?
C5 P1 C7 109.2(2) . . ?
C5 P1 C19 114.8(3) . . ?
C7 P1 C19 109.2 . . ?
C5 P1 C13 111.6(3) . . ?
C7 P1 C13 104.3 . . ?
C19 P1 C13 107.3 . . ?
C8 C7 C12 119.9 . . ?
C8 C7 P1 119.5 . . ?
C12 C7 P1 120.2 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 117.0 . . ?
C18 C13 P1 122.7 . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P1 122.2 . . ?
C24 C19 P1 117.8 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C5 P2 C31 109.4(2) . . ?
C5 P2 C25 116.4(3) . . ?
C31 P2 C25 106.4 . . ?
C5 P2 C37 109.1(3) . . ?
C31 P2 C37 107.9 . . ?
C25 P2 C37 107.4 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 P2 120.4 . . ?
C30 C25 P2 119.4 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C25 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P2 118.9 . . ?
C36 C31 P2 121.1 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C37 C38 120.0 . . ?
C42 C37 P2 120.8 . . ?
C38 C37 P2 119.1 . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C46 O5 C43 106.2(10) . . ?
O5 C43 C44 109.9(13) . . ?
C43 C44 C45 102.9(11) . . ?
C46 C45 C44 104.3(12) . . ?
C45 C46 O5 110.2(10) . . ?
C50 O6 C47 108.3 . . ?
O6 C47 C48 90.9 . . ?
C47 C48 C49 104.1 . . ?
C50 C49 C48 97.2 . . ?
O6 C50 C49 117.1 . . ?
C54 O7 C51 86.6 . . ?
C52 C51 O7 97.3 . . ?
C53 C52 C51 111.7 . . ?
C52 C53 C54 85.6 . . ?
O7 C54 C53 122.7 . . ?
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
Cr1 C1 1.786(10) . ?
Cr1 C2 1.801(10) . ?
Cr1 C4 1.850(10) . ?
Cr1 C3 1.856(9) . ?
Cr1 S1 2.432(2) . ?
Cr1 S2 2.471(3) . ?
C1 O1 1.176(11) . ?
C2 O2 1.189(10) . ?
C3 O3 1.165(9) . ?
C4 O4 1.178(10) . ?
S1 C6 1.689(8) . ?
S2 C6 1.705(7) . ?
C5 C6 1.454(10) . ?
C5 P1 1.747(8) . ?
C5 P2 1.755(8) . ?
P1 C7 1.8097 . ?
P1 C19 1.8186 . ?
P1 C13 1.8215 . ?
C7 C8 1.3892 . ?
C7 C12 1.3898 . ?
C8 C9 1.3905 . ?
C9 C10 1.3898 . ?
C10 C11 1.3891 . ?
C11 C12 1.3906 . ?
C13 C14 1.3899 . ?
C13 C18 1.3901 . ?
C14 C15 1.3904 . ?
C15 C16 1.3901 . ?
C16 C17 1.3901 . ?
C17 C18 1.3904 . ?
C19 C20 1.3896 . ?
C19 C24 1.3905 . ?
C20 C21 1.3897 . ?
C21 C22 1.3906 . ?
C22 C23 1.3896 . ?
C23 C24 1.3897 . ?
P2 C31 1.8152 . ?
P2 C25 1.8224 . ?
P2 C37 1.8234 . ?
C25 C26 1.3900 . ?
C25 C30 1.3906 . ?
C26 C27 1.3897 . ?
C27 C28 1.3904 . ?
C28 C29 1.3900 . ?
C29 C30 1.3894 . ?
C31 C32 1.3899 . ?
C31 C36 1.3905 . ?
C32 C33 1.3903 . ?
C33 C34 1.3903 . ?
C34 C35 1.3897 . ?
C35 C36 1.3901 . ?
C37 C42 1.3894 . ?
C37 C38 1.3899 . ?
C38 C39 1.3903 . ?
C39 C40 1.3893 . ?
C40 C41 1.3901 . ?
C41 C42 1.3903 . ?
O5 C46 1.351(13) . ?
O5 C43 1.385(16) . ?
C43 C44 1.447(19) . ?
C44 C45 1.497(19) . ?
C45 C46 1.406(15) . ?
O6 C50 1.2680 . ?
O6 C47 1.5001 . ?
C47 C48 1.5489 . ?
C48 C49 1.5501 . ?
C49 C50 1.3600 . ?
O7 C54 1.5007 . ?
O7 C51 1.5025 . ?
C51 C52 1.5014 . ?
C52 C53 1.5013 . ?
C53 C54 1.5245 . ?
