#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015003.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_7015003
loop_
_publ_author_name
'Albrecht, Carolin'
'Bode, Maren'
'Pérez, Janaina Marinas'
'Daniels, Jörg'
'Schnakenburg, Gregor'
'Streubel, Rainer'
_publ_section_title
;
 First examples of oxaphosphirane pentacarbonylchromium(0) and
 -molybdenum(0) complexes: synthesis, structures and reactions
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2654
_journal_paper_doi               10.1039/c0dt01509a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H23 Cr O6 P'
_chemical_formula_sum            'C19 H23 Cr O6 P'
_chemical_formula_weight         430.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.3709(16)
_cell_angle_beta                 106.2190(15)
_cell_angle_gamma                101.5490(18)
_cell_formula_units_Z            4
_cell_length_a                   10.6180(3)
_cell_length_b                   12.6169(4)
_cell_length_c                   16.8383(5)
_cell_measurement_reflns_used    9638
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.00
_cell_volume                     2117.46(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36206
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10015
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+1.7837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                8051
_reflns_number_total             10015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01509A.TXT
_cod_data_source_block           Greg1161
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7015003
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4394(3) 0.2700(2) 0.71376(15) 0.0328(5) Uani 1 1 d . . .
H1 H 0.4403 0.3360 0.7474 0.039 Uiso 1 1 calc R . .
C2 C 0.5705(3) 0.2336(2) 0.73398(16) 0.0348(6) Uani 1 1 d . . .
H2A H 0.5675 0.1796 0.6902 0.042 Uiso 1 1 calc R . .
H2B H 0.5842 0.1981 0.7871 0.042 Uiso 1 1 calc R . .
C3 C 0.6861(3) 0.3276(3) 0.7406(2) 0.0478(7) Uani 1 1 d . . .
H3A H 0.6866 0.3827 0.7830 0.057 Uiso 1 1 calc R . .
H3B H 0.6734 0.3615 0.6869 0.057 Uiso 1 1 calc R . .
C4 C 0.8201(4) 0.2940(4) 0.7638(2) 0.0668(10) Uani 1 1 d . . .
H4C H 0.8918 0.3574 0.7658 0.100 Uiso 1 1 calc R . .
H4B H 0.8201 0.2391 0.7224 0.100 Uiso 1 1 calc R . .
H4A H 0.8354 0.2638 0.8183 0.100 Uiso 1 1 calc R . .
C5 C 0.2091(2) 0.34796(19) 0.61048(15) 0.0293(5) Uani 1 1 d . . .
C6 C 0.0690(2) 0.29242(19) 0.56107(16) 0.0314(5) Uani 1 1 d . . .
C7 C 0.0360(2) 0.3395(2) 0.48922(16) 0.0329(5) Uani 1 1 d . . .
C8 C 0.1471(3) 0.42726(19) 0.48554(16) 0.0320(5) Uani 1 1 d . . .
C9 C 0.2490(2) 0.43306(18) 0.55470(16) 0.0298(5) Uani 1 1 d . . .
C10 C 0.2118(3) 0.3926(3) 0.69639(17) 0.0440(7) Uani 1 1 d . . .
H10A H 0.1993 0.3323 0.7318 0.066 Uiso 1 1 calc R . .
H10B H 0.1395 0.4321 0.6904 0.066 Uiso 1 1 calc R . .
H10C H 0.2984 0.4417 0.7217 0.066 Uiso 1 1 calc R . .
C11 C -0.0154(3) 0.2029(2) 0.5938(2) 0.0468(7) Uani 1 1 d . . .
H11A H -0.0427 0.2327 0.6387 0.070 Uiso 1 1 calc R . .
H11B H 0.0368 0.1480 0.6149 0.070 Uiso 1 1 calc R . .
H11C H -0.0953 0.1696 0.5490 0.070 Uiso 1 1 calc R . .
C12 C -0.0942(3) 0.3137(3) 0.4205(2) 0.0492(7) Uani 1 1 d . . .
H12A H -0.1374 0.3761 0.4151 0.074 Uiso 1 1 calc R . .
H12B H -0.1537 0.2506 0.4336 0.074 Uiso 1 1 calc R . .
H12C H -0.0761 0.2976 0.3683 0.074 Uiso 1 1 calc R . .
C13 C 0.1432(3) 0.4985(2) 0.41410(19) 0.0475(7) Uani 1 1 d . . .
H13A H 0.0786 0.5448 0.4124 0.071 Uiso 1 1 calc R . .
H13B H 0.1159 0.4533 0.3622 0.071 Uiso 1 1 calc R . .
H13C H 0.2324 0.5440 0.4212 0.071 Uiso 1 1 calc R . .
C14 C 0.3845(3) 0.5081(2) 0.5792(2) 0.0467(7) Uani 1 1 d . . .
H14C H 0.3835 0.5692 0.5437 0.070 Uiso 1 1 calc R . .
H14B H 0.4523 0.4688 0.5728 0.070 Uiso 1 1 calc R . .
H14A H 0.4063 0.5351 0.6372 0.070 Uiso 1 1 calc R . .
C15 C 0.3275(3) 0.05708(19) 0.41160(15) 0.0302(5) Uani 1 1 d . . .
C16 C 0.5139(3) 0.19320(19) 0.52369(16) 0.0318(5) Uani 1 1 d . . .
C17 C 0.3355(3) 0.0316(2) 0.56640(16) 0.0314(5) Uani 1 1 d . . .
C18 C 0.1332(3) 0.10757(18) 0.46135(14) 0.0288(5) Uani 1 1 d . . .
C19 C 0.3151(2) 0.26584(19) 0.42505(15) 0.0273(5) Uani 1 1 d . . .
C21S C 0.0057(6) 0.0865(6) 0.1545(5) 0.0353(16) Uani 0.412(5) 1 d P A 2
H21A H -0.0122 0.1604 0.1477 0.042 Uiso 0.412(5) 1 calc PR A 2
H21B H -0.0410 0.0429 0.1015 0.042 Uiso 0.412(5) 1 calc PR A 2
C20S C 0.1566(3) 0.0924(2) 0.17441(19) 0.0397(6) Uani 0.412(5) 1 d P A 2
H20S H 0.1798 0.0192 0.1794 0.048 Uiso 0.412(5) 1 calc PR A 2
C21 C 0.0464(4) 0.1285(4) 0.2071(3) 0.0314(10) Uani 0.588(5) 1 d P A 1
H21C H 0.0900 0.1746 0.2592 0.038 Uiso 0.588(5) 1 calc PR A 1
H21D H -0.0029 0.1723 0.1659 0.038 Uiso 0.588(5) 1 calc PR A 1
C20 C 0.1566(3) 0.0924(2) 0.17441(19) 0.0397(6) Uani 0.588(5) 1 d P A 1
H20 H 0.2076 0.0445 0.2118 0.048 Uiso 0.588(5) 1 calc PR A 1
C22 C -0.0480(3) 0.0360(3) 0.2225(2) 0.0534(8) Uani 1 1 d . . .
H22A H -0.0026 0.0025 0.2725 0.064 Uiso 1 1 calc R A 1
H22B H -0.0742 -0.0185 0.1751 0.064 Uiso 1 1 calc R A 1
C23 C -0.1733(3) 0.0640(3) 0.23484(19) 0.0441(7) Uani 1 1 d . A .
H23C H -0.2340 -0.0023 0.2422 0.066 Uiso 1 1 calc R . .
H23B H -0.2182 0.0988 0.1862 0.066 Uiso 1 1 calc R . .
H23A H -0.1491 0.1138 0.2842 0.066 Uiso 1 1 calc R . .
C24 C 0.4103(2) 0.13179(18) 0.12996(14) 0.0254(4) Uani 1 1 d . A .
C25 C 0.5242(2) 0.22029(19) 0.17928(15) 0.0278(5) Uani 1 1 d . . .
C26 C 0.5949(2) 0.26627(19) 0.12866(17) 0.0313(5) Uani 1 1 d . . .
C27 C 0.5334(3) 0.2143(2) 0.04434(16) 0.0322(5) Uani 1 1 d . . .
C28 C 0.4270(2) 0.13536(19) 0.04392(15) 0.0293(5) Uani 1 1 d . . .
C29 C 0.4126(3) 0.0200(2) 0.16503(18) 0.0359(6) Uani 1 1 d . . .
H29A H 0.4051 0.0229 0.2217 0.054 Uiso 1 1 calc R . .
H29B H 0.4971 -0.0006 0.1656 0.054 Uiso 1 1 calc R . .
H29C H 0.3371 -0.0337 0.1302 0.054 Uiso 1 1 calc R . .
C30 C 0.5485(3) 0.2450(2) 0.26989(17) 0.0442(7) Uani 1 1 d . . .
H30A H 0.5534 0.1783 0.2990 0.066 Uiso 1 1 calc R . .
H30B H 0.4747 0.2751 0.2786 0.066 Uiso 1 1 calc R . .
H30C H 0.6332 0.2979 0.2915 0.066 Uiso 1 1 calc R . .
C31 C 0.7183(3) 0.3545(2) 0.1513(2) 0.0503(8) Uani 1 1 d . . .
H31A H 0.7483 0.3700 0.2116 0.075 Uiso 1 1 calc R . .
H31B H 0.6981 0.4200 0.1241 0.075 Uiso 1 1 calc R . .
H31C H 0.7892 0.3314 0.1333 0.075 Uiso 1 1 calc R . .
C32 C 0.5862(3) 0.2475(3) -0.0277(2) 0.0507(8) Uani 1 1 d . . .
H32A H 0.6782 0.2364 -0.0164 0.076 Uiso 1 1 calc R . .
H32B H 0.5857 0.3242 -0.0359 0.076 Uiso 1 1 calc R . .
H32C H 0.5292 0.2035 -0.0778 0.076 Uiso 1 1 calc R . .
C33 C 0.3361(3) 0.0585(2) -0.02611(18) 0.0456(7) Uani 1 1 d . . .
H33A H 0.2429 0.0523 -0.0255 0.068 Uiso 1 1 calc R . .
H33B H 0.3595 -0.0129 -0.0200 0.068 Uiso 1 1 calc R . .
H33C H 0.3463 0.0859 -0.0788 0.068 Uiso 1 1 calc R . .
C34 C 0.1584(3) 0.4648(3) 0.0172(3) 0.0577(10) Uani 1 1 d . . .
C35 C 0.1411(3) 0.3733(2) 0.15261(19) 0.0386(6) Uani 1 1 d . . .
C36 C 0.3766(3) 0.4226(2) 0.1193(2) 0.0448(7) Uani 1 1 d . . .
C37 C 0.2613(3) 0.3146(3) -0.0317(2) 0.0498(8) Uani 1 1 d . . .
C38 C 0.0309(3) 0.2565(2) 0.00733(18) 0.0419(6) Uani 1 1 d . . .
Cr1 Cr 0.32451(4) 0.15004(3) 0.49738(2) 0.02444(10) Uani 1 1 d . . .
Cr2 Cr 0.20444(4) 0.33869(3) 0.06302(3) 0.03260(11) Uani 1 1 d . A .
O1 O 0.31629(19) 0.18345(14) 0.69991(11) 0.0359(4) Uani 1 1 d . . .
O2 O 0.3272(2) -0.00354(15) 0.36030(12) 0.0415(5) Uani 1 1 d . . .
O3 O 0.62746(19) 0.21931(17) 0.53506(13) 0.0445(5) Uani 1 1 d . . .
O4 O 0.3415(2) -0.04178(16) 0.60577(13) 0.0438(5) Uani 1 1 d . . .
O5 O 0.02044(18) 0.07815(14) 0.43466(12) 0.0368(4) Uani 1 1 d . . .
O6 O 0.31215(19) 0.33047(14) 0.37764(11) 0.0359(4) Uani 1 1 d . . .
O7S O 0.2466(4) 0.1663(3) 0.2251(2) 0.0294(11) Uani 0.412(5) 1 d P A 2
O7 O 0.1291(3) 0.0635(2) 0.09294(19) 0.0320(8) Uani 0.588(5) 1 d P A 1
O8 O 0.1320(3) 0.5431(2) -0.0102(2) 0.0892(10) Uani 1 1 d U . .
O9 O 0.1015(2) 0.39799(19) 0.20442(15) 0.0581(6) Uani 1 1 d . . .
O10 O 0.4755(2) 0.48013(17) 0.15191(19) 0.0656(7) Uani 1 1 d . . .
O11 O 0.2893(3) 0.3066(3) -0.09199(16) 0.0770(9) Uani 1 1 d . . .
O12 O -0.0735(2) 0.2075(2) -0.02643(16) 0.0624(6) Uani 1 1 d . . .
P1 P 0.31746(6) 0.24889(5) 0.61422(4) 0.02770(14) Uani 1 1 d . . .
P2 P 0.25398(6) 0.18023(5) 0.12322(4) 0.02855(14) 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'
Cr Cr 0.3209 0.6236 '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'
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
O1 C1 C2 116.4(2) . . ?
O1 C1 P1 60.42(12) . . ?
C2 C1 P1 124.54(18) . . ?
O1 C1 H1 114.7 . . ?
C2 C1 H1 114.7 . . ?
P1 C1 H1 114.7 . . ?
C1 C2 C3 111.3(2) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 112.5(3) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4C C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
H4B C4 H4A 109.5 . . ?
C9 C5 C6 103.0(2) . . ?
C9 C5 C10 114.6(2) . . ?
C6 C5 C10 111.5(2) . . ?
C9 C5 P1 106.01(16) . . ?
C6 C5 P1 106.89(15) . . ?
C10 C5 P1 113.93(17) . . ?
C7 C6 C11 128.6(3) . . ?
C7 C6 C5 108.8(2) . . ?
C11 C6 C5 122.5(2) . . ?
C6 C7 C8 109.6(2) . . ?
C6 C7 C12 128.3(3) . . ?
C8 C7 C12 122.1(3) . . ?
C9 C8 C7 109.5(2) . . ?
C9 C8 C13 126.7(3) . . ?
C7 C8 C13 123.8(3) . . ?
C8 C9 C14 129.5(3) . . ?
C8 C9 C5 109.0(2) . . ?
C14 C9 C5 121.4(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14C 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C9 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
O2 C15 Cr1 177.3(2) . . ?
O3 C16 Cr1 176.3(2) . . ?
O4 C17 Cr1 177.9(2) . . ?
O5 C18 Cr1 174.6(2) . . ?
O6 C19 Cr1 174.8(2) . . ?
C22 C21S C20S 110.9(5) . . ?
C22 C21S H21A 109.5 . . ?
C20S C21S H21A 109.5 . . ?
C22 C21S H21B 109.5 . . ?
C20S C21S H21B 109.5 . . ?
H21A C21S H21B 108.0 . . ?
O7S C20S C21S 123.6(4) . . ?
O7S C20S P2 67.8(2) . . ?
C21S C20S P2 120.5(3) . . ?
O7S C20S H20S 112.6 . . ?
C21S C20S H20S 112.6 . . ?
P2 C20S H20S 112.6 . . ?
C22 C21 H21C 109.3 . . ?
C22 C21 H21D 109.3 . . ?
H21C C21 H21D 107.9 . . ?
C21 C22 C21S 38.2(3) . . ?
C21 C22 C23 113.9(3) . . ?
C21S C22 C23 118.9(3) . . ?
C21 C22 H22A 108.8 . . ?
C21S C22 H22A 129.9 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21S C22 H22B 71.7 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23C 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C28 C24 C25 103.44(19) . . ?
C28 C24 C29 112.82(19) . . ?
C25 C24 C29 113.4(2) . . ?
C28 C24 P2 105.98(16) . . ?
C25 C24 P2 106.04(15) . . ?
C29 C24 P2 114.27(16) . . ?
C26 C25 C30 128.9(2) . . ?
C26 C25 C24 108.8(2) . . ?
C30 C25 C24 122.3(2) . . ?
C25 C26 C27 109.4(2) . . ?
C25 C26 C31 127.3(3) . . ?
C27 C26 C31 123.3(2) . . ?
C28 C27 C26 109.5(2) . . ?
C28 C27 C32 127.3(3) . . ?
C26 C27 C32 123.2(2) . . ?
C27 C28 C33 129.1(2) . . ?
C27 C28 C24 108.9(2) . . ?
C33 C28 C24 122.0(2) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O8 C34 Cr2 178.9(4) . . ?
O9 C35 Cr2 176.8(2) . . ?
O10 C36 Cr2 174.5(2) . . ?
O11 C37 Cr2 174.0(3) . . ?
O12 C38 Cr2 179.6(3) . . ?
C15 Cr1 C16 88.88(11) . . ?
C15 Cr1 C17 87.63(10) . . ?
C16 Cr1 C17 92.25(11) . . ?
C15 Cr1 C19 90.25(10) . . ?
C16 Cr1 C19 87.25(10) . . ?
C17 Cr1 C19 177.83(10) . . ?
C15 Cr1 C18 87.69(10) . . ?
C16 Cr1 C18 175.21(10) . . ?
C17 Cr1 C18 90.95(10) . . ?
C19 Cr1 C18 89.42(10) . . ?
C15 Cr1 P1 173.26(7) . . ?
C16 Cr1 P1 92.57(8) . . ?
C17 Cr1 P1 85.74(7) . . ?
C19 Cr1 P1 96.39(7) . . ?
C18 Cr1 P1 91.22(7) . . ?
C34 Cr2 C35 87.34(14) . . ?
C34 Cr2 C36 88.40(14) . . ?
C35 Cr2 C36 89.35(13) . . ?
C34 Cr2 C37 87.47(15) . . ?
C35 Cr2 C37 174.75(12) . . ?
C36 Cr2 C37 91.26(15) . . ?
C34 Cr2 C38 90.99(14) . . ?
C35 Cr2 C38 89.89(12) . . ?
C36 Cr2 C38 179.04(13) . . ?
C37 Cr2 C38 89.44(14) . . ?
C34 Cr2 P2 177.32(9) . . ?
C35 Cr2 P2 90.34(8) . . ?
C36 Cr2 P2 92.91(8) . . ?
C37 Cr2 P2 94.83(9) . . ?
C38 Cr2 P2 87.67(9) . . ?
C1 O1 P1 68.79(12) . . ?
C20S O7S P2 68.7(2) . . ?
O1 P1 C1 50.79(11) . . ?
O1 P1 C5 105.86(10) . . ?
C1 P1 C5 107.14(11) . . ?
O1 P1 Cr1 117.93(7) . . ?
C1 P1 Cr1 126.86(8) . . ?
C5 P1 Cr1 124.17(8) . . ?
O7 P2 O7S 88.90(17) . . ?
O7 P2 C20S 45.48(14) . . ?
O7S P2 C20S 43.52(17) . . ?
O7 P2 C24 103.51(12) . . ?
O7S P2 C24 100.03(15) . . ?
C20S P2 C24 108.98(11) . . ?
O7 P2 Cr2 116.48(10) . . ?
O7S P2 Cr2 116.65(14) . . ?
C20S P2 Cr2 126.35(9) . . ?
C24 P2 Cr2 124.56(8) . . ?
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
C1 O1 1.487(3) . ?
C1 C2 1.503(4) . ?
C1 P1 1.789(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.506(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.513(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4C 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4A 0.9800 . ?
C5 C9 1.506(3) . ?
C5 C6 1.510(3) . ?
C5 C10 1.540(3) . ?
C5 P1 1.851(2) . ?
C6 C7 1.340(4) . ?
C6 C11 1.503(4) . ?
C7 C8 1.463(4) . ?
C7 C12 1.509(4) . ?
C8 C9 1.340(4) . ?
C8 C13 1.503(4) . ?
C9 C14 1.501(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 O2 1.149(3) . ?
C15 Cr1 1.866(2) . ?
C16 O3 1.145(3) . ?
C16 Cr1 1.897(3) . ?
C17 O4 1.144(3) . ?
C17 Cr1 1.901(3) . ?
C18 O5 1.137(3) . ?
C18 Cr1 1.911(3) . ?
C19 O6 1.144(3) . ?
C19 Cr1 1.908(2) . ?
C21S C22 1.507(7) . ?
C21S C20S 1.528(6) . ?
C21S H21A 0.9900 . ?
C21S H21B 0.9900 . ?
C20S O7S 1.300(5) . ?
C20S P2 1.759(3) . ?
C20S H20S 1.0000 . ?
C21 C22 1.454(5) . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 C23 1.510(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C24 C28 1.508(3) . ?
C24 C25 1.512(3) . ?
C24 C29 1.535(3) . ?
C24 P2 1.856(2) . ?
C25 C26 1.348(3) . ?
C25 C30 1.495(4) . ?
C26 C27 1.473(4) . ?
C26 C31 1.494(4) . ?
C27 C28 1.347(3) . ?
C27 C32 1.501(4) . ?
C28 C33 1.496(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O8 1.145(4) . ?
C34 Cr2 1.866(3) . ?
C35 O9 1.136(4) . ?
C35 Cr2 1.896(3) . ?
C36 O10 1.140(4) . ?
C36 Cr2 1.899(3) . ?
C37 O11 1.143(4) . ?
C37 Cr2 1.899(3) . ?
C38 O12 1.141(4) . ?
C38 Cr2 1.899(3) . ?
Cr1 P1 2.3494(7) . ?
Cr2 P2 2.3346(7) . ?
O1 P1 1.6688(18) . ?
O7S P2 1.747(4) . ?
O7 P2 1.738(3) . ?
