#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322298.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_4322298
loop_
_publ_author_name
'Donald J. Darensbourg'
'Jennifer D. Draper'
'Brian J. Frost'
'Joseph H. Reibenspies'
_publ_section_title
;
 Structural and Spectroscopic Studies of 16-Electron, Unsaturated
 Derivatives of Low-Valent, Group 6 Carbonyl Complexes Containing π-Donor
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4705
_journal_page_last               4714
_journal_paper_doi               10.1021/ic9804216
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C84 H68 Cr N3 O5 P4 S'
_chemical_formula_weight         1407.35
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                104.84(3)
_cell_angle_beta                 106.91(3)
_cell_angle_gamma                95.29(3)
_cell_formula_units_Z            2
_cell_length_a                   13.869(3)
_cell_length_b                   23.128(5)
_cell_length_c                   12.056(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3517.9(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.2109
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9636
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.340
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.159
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     883
_refine_ls_number_reflns         9151
_refine_ls_number_restraints     272
_refine_ls_restrained_S_all      0.997
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_obs          0.0815
_refine_ls_shift/esd_max         0.302
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1146P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2404
_refine_ls_wR_factor_obs         0.1878
_reflns_number_observed          4641
_reflns_number_total             9174
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9804216_05.cif
_cod_data_source_block           dd332
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3517.5(12)
_cod_database_code               4322298
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cr1 Cr 0.40679(11) -0.25628(7) 0.36235(14) 0.0313(4) Uani 1 d U .
S1 S 0.4783(2) -0.34535(12) 0.3659(2) 0.0374(7) Uani 1 d U .
P1 P 1.2431(2) -0.08099(10) 0.7722(2) 0.0174(5) Uani 1 d U .
P2 P 1.1788(2) 0.03654(10) 0.8327(2) 0.0173(5) Uani 1 d U .
P3 P 0.8261(2) -0.40058(10) 0.7617(2) 0.0190(5) Uani 1 d U .
P4 P 0.9149(2) -0.35242(10) 0.6025(2) 0.0207(5) Uani 1 d U .
O1 O 0.3765(5) -0.2500(3) 0.5995(7) 0.047(2) Uani 1 d U .
O2 O 0.3027(5) -0.1498(3) 0.3390(6) 0.046(2) Uani 1 d U .
O3 O 0.5804(5) -0.1602(3) 0.5338(6) 0.049(2) Uani 1 d U .
O4 O 0.3578(4) -0.2959(3) 0.1841(5) 0.0290(14) Uani 1 d U .
O5 O 0.5313(15) -0.4999(10) 0.4669(15) 0.143(7) Uani 0.72 d P .
N1 N 1.1893(5) -0.0307(3) 0.8366(6) 0.022(2) Uani 1 d U .
N2 N 0.8405(5) -0.3947(3) 0.6398(6) 0.026(2) Uani 1 d U .
N3 N 0.7851(6) -0.2344(4) 0.2093(9) 0.064(3) Uani 1 d U .
C1 C 0.3845(7) -0.2534(4) 0.5028(9) 0.033(2) Uani 1 d U .
C2 C 0.3414(6) -0.1931(4) 0.3451(8) 0.028(2) Uani 1 d U .
C3 C 0.5126(7) -0.2004(5) 0.4614(8) 0.030(2) Uani 1 d U .
C4 C 0.3717(6) -0.3516(4) 0.1340(8) 0.026(2) Uani 1 d U .
C5 C 0.4282(6) -0.3837(4) 0.2104(8) 0.027(2) Uani 1 d U .
C6 C 0.4386(7) -0.4418(4) 0.1576(9) 0.037(2) Uani 1 d U .
H6A H 0.4749(7) -0.4633(4) 0.2086(9) 0.044 Uiso 1 calc R .
C7 C 0.3989(7) -0.4709(4) 0.0332(9) 0.036(2) Uani 1 d U .
H7A H 0.4065(7) -0.5114(4) -0.0005(9) 0.043 Uiso 1 calc R .
C8 C 0.3468(7) -0.4373(4) -0.0406(9) 0.034(2) Uani 1 d U .
H8A H 0.3200(7) -0.4552(4) -0.1261(9) 0.041 Uiso 1 calc R .
C9 C 0.3342(6) -0.3793(4) 0.0092(8) 0.027(2) Uani 1 d U .
H9A H 0.2993(6) -0.3576(4) -0.0424(8) 0.033 Uiso 1 calc R .
C10 C 1.2910(6) -0.1240(4) 0.8744(7) 0.021(2) Uani 1 d U .
C11 C 1.2417(6) -0.1316(4) 0.9569(8) 0.028(2) Uani 1 d U .
H11A H 1.1860(6) -0.1112(4) 0.9625(8) 0.033 Uiso 1 calc R .
C12 C 1.2713(7) -0.1672(4) 1.0292(8) 0.030(2) Uani 1 d U .
H12A H 1.2387(7) -0.1696(4) 1.0876(8) 0.036 Uiso 1 calc R .
C13 C 1.3483(7) -0.2005(4) 1.0198(9) 0.037(2) Uani 1 d U .
H13A H 1.3666(7) -0.2270(4) 1.0679(9) 0.044 Uiso 1 calc R .
C14 C 1.3979(7) -0.1937(5) 0.9382(9) 0.042(3) Uani 1 d U .
H14A H 1.4528(7) -0.2147(5) 0.9322(9) 0.050 Uiso 1 calc R .
C15 C 1.3684(7) -0.1565(4) 0.8648(8) 0.030(2) Uani 1 d U .
H15A H 1.4019(7) -0.1534(4) 0.8075(8) 0.036 Uiso 1 calc R .
C16 C 1.1542(6) -0.1320(4) 0.6353(7) 0.019(2) Uani 1 d U .
C17 C 1.1853(7) -0.1811(4) 0.5671(8) 0.026(2) Uani 1 d U .
H17A H 1.2537(7) -0.1877(4) 0.5944(8) 0.032 Uiso 1 calc R .
C18 C 1.1171(7) -0.2196(4) 0.4611(8) 0.032(2) Uani 1 d U .
H18A H 1.1401(7) -0.2518(4) 0.4147(8) 0.038 Uiso 1 calc R .
C19 C 1.0152(7) -0.2130(4) 0.4194(9) 0.034(2) Uani 1 d U .
H19A H 0.9685(7) -0.2403(4) 0.3463(9) 0.040 Uiso 1 calc R .
C20 C 0.9840(7) -0.1649(4) 0.4886(8) 0.029(2) Uani 1 d U .
H20A H 0.9149(7) -0.1594(4) 0.4618(8) 0.035 Uiso 1 calc R .
C21 C 1.0512(6) -0.1250(4) 0.5950(8) 0.024(2) Uani 1 d U .
H21A H 1.0279(6) -0.0929(4) 0.6412(8) 0.029 Uiso 1 calc R .
C22 C 1.3539(6) -0.0489(4) 0.7419(8) 0.021(2) Uani 1 d U .
C23 C 1.3596(6) -0.0623(4) 0.6236(8) 0.026(2) Uani 1 d U .
H23A H 1.3075(6) -0.0904(4) 0.5565(8) 0.031 Uiso 1 calc R .
C24 C 1.4467(7) -0.0319(5) 0.6089(9) 0.041(3) Uani 1 d U .
H24A H 1.4541(7) -0.0407(5) 0.5307(9) 0.050 Uiso 1 calc R .
C25 C 1.5192(7) 0.0095(5) 0.7039(9) 0.039(2) Uani 1 d U .
H25A H 1.5762(7) 0.0294(5) 0.6908(9) 0.047 Uiso 1 calc R .
C26 C 1.5124(6) 0.0236(4) 0.8202(9) 0.033(2) Uani 1 d U .
H26A H 1.5629(6) 0.0533(4) 0.8862(9) 0.039 Uiso 1 calc R .
C27 C 1.4282(6) -0.0076(4) 0.8371(8) 0.022(2) Uani 1 d U .
H27A H 1.4231(6) 0.0003(4) 0.9163(8) 0.027 Uiso 1 calc R .
C28 C 1.2098(6) 0.0557(4) 0.7102(7) 0.019(2) Uani 1 d U .
C29 C 1.1434(6) 0.0288(4) 0.5940(7) 0.024(2) Uani 1 d U .
H29A H 1.0805(6) 0.0037(4) 0.5811(7) 0.029 Uiso 1 calc R .
C30 C 1.1681(7) 0.0384(4) 0.4948(8) 0.031(2) Uani 1 d U .
H30A H 1.1219(7) 0.0207(4) 0.4145(8) 0.038 Uiso 1 calc R .
C31 C 1.2611(7) 0.0739(4) 0.5156(8) 0.033(2) Uani 1 d U .
H31A H 1.2790(7) 0.0796(4) 0.4483(8) 0.040 Uiso 1 calc R .
C32 C 1.3281(7) 0.1013(4) 0.6308(8) 0.032(2) Uani 1 d U .
H32A H 1.3910(7) 0.1259(4) 0.6422(8) 0.038 Uiso 1 calc R .
C33 C 1.3039(7) 0.0931(4) 0.7322(8) 0.027(2) Uani 1 d U .
H33A H 1.3493(7) 0.1121(4) 0.8124(8) 0.033 Uiso 1 calc R .
C34 C 1.0476(6) 0.0462(4) 0.8137(7) 0.021(2) Uani 1 d U .
C35 C 1.0096(6) 0.0915(4) 0.7674(8) 0.030(2) Uani 1 d U .
H35A H 1.0526(6) 0.1174(4) 0.7446(8) 0.036 Uiso 1 calc R .
C36 C 0.9098(6) 0.0993(4) 0.7539(8) 0.030(2) Uani 1 d U .
H36A H 0.8837(6) 0.1298(4) 0.7203(8) 0.036 Uiso 1 calc R .
C37 C 0.8478(6) 0.0626(4) 0.7895(9) 0.036(2) Uani 1 d U .
H37A H 0.7792(6) 0.0680(4) 0.7806(9) 0.043 Uiso 1 calc R .
C38 C 0.8857(7) 0.0180(5) 0.8379(9) 0.037(2) Uani 1 d U .
H38A H 0.8434(7) -0.0066(5) 0.8639(9) 0.044 Uiso 1 calc R .
C39 C 0.9865(6) 0.0089(4) 0.8489(8) 0.028(2) Uani 1 d U .
H39A H 1.0121(6) -0.0224(4) 0.8801(8) 0.033 Uiso 1 calc R .
C40 C 1.2566(6) 0.0907(4) 0.9736(8) 0.021(2) Uani 1 d U .
C41 C 1.2585(6) 0.1530(4) 0.9904(8) 0.023(2) Uani 1 d U .
H41A H 1.2188(6) 0.1669(4) 0.9271(8) 0.028 Uiso 1 calc R .
C42 C 1.3186(6) 0.1941(4) 1.0998(8) 0.029(2) Uani 1 d U .
H42A H 1.3201(6) 0.2363(4) 1.1103(8) 0.035 Uiso 1 calc R .
C43 C 1.3765(6) 0.1758(4) 1.1942(9) 0.032(2) Uani 1 d U .
H43A H 1.4172(6) 0.2049(4) 1.2685(9) 0.038 Uiso 1 calc R .
C44 C 1.3745(6) 0.1137(4) 1.1789(8) 0.026(2) Uani 1 d U .
H44A H 1.4137(6) 0.1000(4) 1.2428(8) 0.032 Uiso 1 calc R .
C45 C 1.3140(6) 0.0719(4) 1.0678(8) 0.023(2) Uani 1 d U .
H45A H 1.3125(6) 0.0296(4) 1.0572(8) 0.028 Uiso 1 calc R .
C46 C 0.7010(6) -0.3846(4) 0.7632(8) 0.025(2) Uani 1 d U .
C47 C 0.6600(6) -0.4026(4) 0.8459(8) 0.033(2) Uani 1 d U .
H47A H 0.6949(6) -0.4250(4) 0.8958(8) 0.040 Uiso 1 calc R .
C48 C 0.5658(7) -0.3864(5) 0.8529(9) 0.046(3) Uani 1 d U .
H48A H 0.5363(7) -0.3982(5) 0.9075(9) 0.055 Uiso 1 calc R .
C49 C 0.5173(7) -0.3540(5) 0.7813(10) 0.048(3) Uani 1 d U .
H49A H 0.4556(7) -0.3419(5) 0.7898(10) 0.058 Uiso 1 calc R .
C50 C 0.5551(7) -0.3378(5) 0.6950(10) 0.046(3) Uani 1 d U .
H50A H 0.5185(7) -0.3170(5) 0.6425(10) 0.055 Uiso 1 calc R .
C51 C 0.6496(7) -0.3537(4) 0.6900(9) 0.033(2) Uani 1 d U .
H51A H 0.6781(7) -0.3427(4) 0.6340(9) 0.039 Uiso 1 calc R .
C52 C 0.8297(6) -0.4780(4) 0.7653(8) 0.022(2) Uani 1 d U .
C53 C 0.8574(7) -0.4914(4) 0.8756(9) 0.033(2) Uani 1 d U .
H53A H 0.8809(7) -0.4595(4) 0.9500(9) 0.039 Uiso 1 calc R .
C54 C 0.8504(7) -0.5512(4) 0.8760(9) 0.035(2) Uani 1 d U .
H54A H 0.8693(7) -0.5609(4) 0.9505(9) 0.041 Uiso 1 calc R .
C55 C 0.8158(7) -0.5966(4) 0.7677(9) 0.037(2) Uani 1 d U .
H55A H 0.8101(7) -0.6378(4) 0.7678(9) 0.044 Uiso 1 calc R .
C56 C 0.7891(7) -0.5836(4) 0.6584(9) 0.036(2) Uani 1 d U .
H56A H 0.7665(7) -0.6157(4) 0.5842(9) 0.044 Uiso 1 calc R .
C57 C 0.7954(6) -0.5238(4) 0.6572(9) 0.031(2) Uani 1 d U .
H57A H 0.7762(6) -0.5144(4) 0.5823(9) 0.037 Uiso 1 calc R .
C58 C 0.9190(6) -0.3508(4) 0.8998(8) 0.020(2) Uani 1 d U .
C59 C 1.0234(6) -0.3571(4) 0.9272(8) 0.026(2) Uani 1 d U .
H59A H 1.0422(6) -0.3894(4) 0.8757(8) 0.031 Uiso 1 calc R .
C60 C 1.0966(7) -0.3181(4) 1.0248(8) 0.030(2) Uani 1 d U .
H60A H 1.1662(7) -0.3229(4) 1.0402(8) 0.036 Uiso 1 calc R .
C61 C 1.0711(6) -0.2708(4) 1.1035(8) 0.031(2) Uani 1 d U .
H61A H 1.1222(6) -0.2434(4) 1.1726(8) 0.037 Uiso 1 calc R .
C62 C 0.9682(6) -0.2653(4) 1.0771(8) 0.029(2) Uani 1 d U .
H62A H 0.9493(6) -0.2334(4) 1.1293(8) 0.035 Uiso 1 calc R .
C63 C 0.8945(6) -0.3041(4) 0.9794(8) 0.025(2) Uani 1 d U .
H63A H 0.8250(6) -0.2994(4) 0.9650(8) 0.031 Uiso 1 calc R .
C64 C 0.9150(6) -0.2727(4) 0.6675(8) 0.025(2) Uani 1 d U .
C65 C 0.9785(7) -0.2399(4) 0.7830(9) 0.031(2) Uani 1 d U .
H65A H 1.0338(7) -0.2565(4) 0.8231(9) 0.037 Uiso 1 calc R .
C66 C 0.9631(7) -0.1831(4) 0.8419(10) 0.042(2) Uani 1 d U .
H66A H 1.0071(7) -0.1607(4) 0.9212(10) 0.050 Uiso 1 calc R .
C67 C 0.8819(7) -0.1601(5) 0.7812(10) 0.044(3) Uani 1 d U .
H67A H 0.8697(7) -0.1216(5) 0.8201(10) 0.053 Uiso 1 calc R .
C68 C 0.8187(8) -0.1915(4) 0.6667(10) 0.043(2) Uani 1 d U .
H68A H 0.7633(8) -0.1748(4) 0.6271(10) 0.051 Uiso 1 calc R .
C69 C 0.8355(7) -0.2477(4) 0.6083(9) 0.034(2) Uani 1 d U .
H69A H 0.7927(7) -0.2691(4) 0.5279(9) 0.041 Uiso 1 calc R .
C70 C 1.0448(6) -0.3671(4) 0.6416(8) 0.027(2) Uani 1 d U .
C71 C 1.0540(6) -0.4274(4) 0.6364(7) 0.025(2) Uani 1 d U .
H71A H 0.9955(6) -0.4567(4) 0.6219(7) 0.030 Uiso 1 calc R .
C72 C 1.1503(7) -0.4442(5) 0.6528(9) 0.039(2) Uani 1 d U .
H72A H 1.1579(7) -0.4849(5) 0.6505(9) 0.047 Uiso 1 calc R .
C73 C 1.2331(7) -0.4019(5) 0.6719(9) 0.040(2) Uani 1 d U .
H73A H 1.2980(7) -0.4137(5) 0.6809(9) 0.048 Uiso 1 calc R .
C74 C 1.2248(7) -0.3421(5) 0.6787(9) 0.044(3) Uani 1 d U .
H74A H 1.2841(7) -0.3130(5) 0.6955(9) 0.053 Uiso 1 calc R .
C75 C 1.1290(7) -0.3246(5) 0.6608(8) 0.035(2) Uani 1 d U .
H75A H 1.1221(7) -0.2840(5) 0.6618(8) 0.042 Uiso 1 calc R .
C76 C 0.8671(6) -0.3712(4) 0.4405(8) 0.026(2) Uani 1 d U .
C77 C 0.7627(7) -0.3882(4) 0.3761(8) 0.034(2) Uani 1 d U .
H77A H 0.7156(7) -0.3899(4) 0.4192(8) 0.040 Uiso 1 calc R .
C78 C 0.7263(7) -0.4025(5) 0.2522(9) 0.045(3) Uani 1 d U .
H78A H 0.6547(7) -0.4131(5) 0.2104(9) 0.054 Uiso 1 calc R .
C79 C 0.7944(8) -0.4015(5) 0.1876(9) 0.050(3) Uani 1 d U .
H79A H 0.7697(8) -0.4115(5) 0.1015(9) 0.060 Uiso 1 calc R .
C80 C 0.8975(7) -0.3860(5) 0.2494(9) 0.045(3) Uani 1 d U .
H80A H 0.9441(7) -0.3860(5) 0.2052(9) 0.054 Uiso 1 calc R .
C81 C 0.9350(7) -0.3707(4) 0.3736(9) 0.036(2) Uani 1 d U .
H81A H 1.0068(7) -0.3596(4) 0.4145(9) 0.043 Uiso 1 calc R .
C82 C 0.7021(7) -0.2527(4) 0.1973(10) 0.043(3) Uani 1 d U .
C83 C 0.5959(9) -0.2745(6) 0.1824(14) 0.078(4) Uani 1 d U .
C84 C 1.3973(15) -0.4979(8) 0.5993(18) 0.105(6) Uani 0.82 d P .
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'
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
C3 Cr1 C1 81.1(4) . . ?
C3 Cr1 C2 85.6(4) . . ?
C1 Cr1 C2 92.3(4) . . ?
C3 Cr1 O4 133.4(3) . . ?
C1 Cr1 O4 145.5(4) . . ?
C2 Cr1 O4 91.8(3) . . ?
C3 Cr1 S1 100.3(3) . . ?
C1 Cr1 S1 90.4(3) . . ?
C2 Cr1 S1 173.9(3) . . ?
O4 Cr1 S1 82.9(2) . . ?
C5 S1 Cr1 98.0(3) . . ?
N1 P1 C16 111.3(3) . . ?
N1 P1 C10 108.1(4) . . ?
C16 P1 C10 108.3(4) . . ?
N1 P1 C22 113.3(3) . . ?
C16 P1 C22 109.9(4) . . ?
C10 P1 C22 105.6(4) . . ?
N1 P2 C40 110.5(3) . . ?
N1 P2 C28 114.4(3) . . ?
C40 P2 C28 109.1(4) . . ?
N1 P2 C34 109.3(3) . . ?
C40 P2 C34 106.8(4) . . ?
C28 P2 C34 106.5(4) . . ?
N2 P3 C58 115.9(3) . . ?
N2 P3 C52 108.8(3) . . ?
C58 P3 C52 108.0(4) . . ?
N2 P3 C46 108.6(3) . . ?
C58 P3 C46 107.3(4) . . ?
C52 P3 C46 108.0(4) . . ?
N2 P4 C76 106.5(3) . . ?
N2 P4 C64 111.5(3) . . ?
C76 P4 C64 109.1(4) . . ?
N2 P4 C70 112.9(3) . . ?
C76 P4 C70 106.5(4) . . ?
C64 P4 C70 110.1(4) . . ?
C4 O4 Cr1 122.8(5) . . ?
O5 O5 C84 176.0(28) 2_646 2_746 ?
P2 N1 P1 133.1(4) . . ?
P3 N2 P4 136.5(5) . . ?
O1 C1 Cr1 175.7(8) . . ?
O2 C2 Cr1 176.5(8) . . ?
O3 C3 Cr1 175.1(8) . . ?
O4 C4 C9 121.9(8) . . ?
O4 C4 C5 119.3(8) . . ?
C9 C4 C5 118.9(8) . . ?
C6 C5 C4 118.3(9) . . ?
C6 C5 S1 124.9(7) . . ?
C4 C5 S1 116.8(7) . . ?
C5 C6 C7 123.6(9) . . ?
C6 C7 C8 116.8(9) . . ?
C9 C8 C7 121.1(9) . . ?
C8 C9 C4 121.1(9) . . ?
C15 C10 C11 117.7(8) . . ?
C15 C10 P1 121.9(6) . . ?
C11 C10 P1 120.0(6) . . ?
C12 C11 C10 121.5(8) . . ?
C11 C12 C13 121.3(9) . . ?
C14 C13 C12 117.9(9) . . ?
C13 C14 C15 120.8(9) . . ?
C10 C15 C14 120.7(8) . . ?
C17 C16 C21 118.5(8) . . ?
C17 C16 P1 120.4(6) . . ?
C21 C16 P1 121.1(6) . . ?
C18 C17 C16 120.2(8) . . ?
C17 C18 C19 121.9(9) . . ?
C18 C19 C20 117.8(9) . . ?
C21 C20 C19 121.5(8) . . ?
C20 C21 C16 120.0(8) . . ?
C27 C22 C23 120.9(8) . . ?
C27 C22 P1 117.3(6) . . ?
C23 C22 P1 121.6(6) . . ?
C22 C23 C24 117.1(8) . . ?
C25 C24 C23 121.3(9) . . ?
C24 C25 C26 121.5(9) . . ?
C25 C26 C27 117.9(9) . . ?
C22 C27 C26 121.3(8) . . ?
C29 C28 C33 121.1(8) . . ?
C29 C28 P2 118.1(6) . . ?
C33 C28 P2 120.6(6) . . ?
C28 C29 C30 120.3(8) . . ?
C31 C30 C29 118.8(9) . . ?
C32 C31 C30 121.8(9) . . ?
C31 C32 C33 120.3(8) . . ?
C32 C33 C28 117.7(8) . . ?
C39 C34 C35 120.4(7) . . ?
C39 C34 P2 119.2(6) . . ?
C35 C34 P2 120.4(6) . . ?
C36 C35 C34 120.4(8) . . ?
C35 C36 C37 119.9(9) . . ?
C38 C37 C36 120.0(8) . . ?
C37 C38 C39 120.3(8) . . ?
C34 C39 C38 119.0(8) . . ?
C45 C40 C41 118.9(8) . . ?
C45 C40 P2 120.9(7) . . ?
C41 C40 P2 120.2(6) . . ?
C42 C41 C40 119.4(8) . . ?
C43 C42 C41 122.1(9) . . ?
C42 C43 C44 119.0(9) . . ?
C43 C44 C45 119.1(8) . . ?
C40 C45 C44 121.5(8) . . ?
C51 C46 C47 120.7(8) . . ?
C51 C46 P3 120.8(7) . . ?
C47 C46 P3 118.4(6) . . ?
C46 C47 C48 118.4(8) . . ?
C49 C48 C47 119.9(9) . . ?
C48 C49 C50 122.4(9) . . ?
C49 C50 C51 116.9(9) . . ?
C46 C51 C50 121.6(9) . . ?
C57 C52 C53 120.6(8) . . ?
C57 C52 P3 118.5(6) . . ?
C53 C52 P3 120.6(7) . . ?
C54 C53 C52 119.7(9) . . ?
C55 C54 C53 119.2(9) . . ?
C54 C55 C56 121.4(9) . . ?
C55 C56 C57 119.7(9) . . ?
C52 C57 C56 119.4(9) . . ?
C63 C58 C59 117.4(8) . . ?
C63 C58 P3 123.2(6) . . ?
C59 C58 P3 119.3(7) . . ?
C60 C59 C58 121.4(8) . . ?
C59 C60 C61 120.6(8) . . ?
C62 C61 C60 117.8(9) . . ?
C63 C62 C61 121.8(9) . . ?
C62 C63 C58 120.9(8) . . ?
C65 C64 C69 119.1(9) . . ?
C65 C64 P4 122.1(7) . . ?
C69 C64 P4 117.7(7) . . ?
C64 C65 C66 121.5(9) . . ?
C67 C66 C65 117.9(10) . . ?
C68 C67 C66 121.6(10) . . ?
C67 C68 C69 120.0(10) . . ?
C68 C69 C64 119.9(10) . . ?
C75 C70 C71 120.7(8) . . ?
C75 C70 P4 123.4(7) . . ?
C71 C70 P4 115.4(6) . . ?
C72 C71 C70 119.3(8) . . ?
C73 C72 C71 119.5(9) . . ?
C72 C73 C74 121.5(9) . . ?
C73 C74 C75 119.9(9) . . ?
C70 C75 C74 119.0(9) . . ?
C77 C76 C81 117.7(8) . . ?
C77 C76 P4 121.7(7) . . ?
C81 C76 P4 120.5(7) . . ?
C78 C77 C76 121.6(9) . . ?
C77 C78 C79 119.9(9) . . ?
C80 C79 C78 119.2(9) . . ?
C81 C80 C79 121.5(9) . . ?
C80 C81 C76 120.0(9) . . ?
N3 C82 C83 178.7(10) . . ?
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 C3 1.758(10) . ?
Cr1 C1 1.793(10) . ?
Cr1 C2 1.814(9) . ?
Cr1 O4 1.986(6) . ?
Cr1 S1 2.372(3) . ?
S1 C5 1.749(9) . ?
P1 N1 1.595(7) . ?
P1 C16 1.785(9) . ?
P1 C10 1.795(8) . ?
P1 C22 1.816(8) . ?
P2 N1 1.587(7) . ?
P2 C40 1.793(9) . ?
P2 C28 1.797(8) . ?
P2 C34 1.810(7) . ?
P3 N2 1.577(7) . ?
P3 C58 1.804(9) . ?
P3 C52 1.806(8) . ?
P3 C46 1.812(7) . ?
P4 N2 1.592(7) . ?
P4 C76 1.789(9) . ?
P4 C64 1.809(9) . ?
P4 C70 1.811(8) . ?
O1 C1 1.186(10) . ?
O2 C2 1.186(10) . ?
O3 C3 1.207(10) . ?
O4 C4 1.333(10) . ?
O5 O5 1.34(3) 2_646 ?
O5 C84 1.44(2) 2_746 ?
N3 C82 1.143(9) . ?
C4 C9 1.390(12) . ?
C4 C5 1.432(12) . ?
C5 C6 1.371(12) . ?
C6 C7 1.392(13) . ?
C7 C8 1.416(12) . ?
C8 C9 1.372(12) . ?
C10 C15 1.381(11) . ?
C10 C11 1.398(11) . ?
C11 C12 1.353(11) . ?
C12 C13 1.386(12) . ?
C13 C14 1.386(13) . ?
C14 C15 1.391(12) . ?
C16 C17 1.404(11) . ?
C16 C21 1.407(11) . ?
C17 C18 1.371(12) . ?
C18 C19 1.394(12) . ?
C19 C20 1.394(12) . ?
C20 C21 1.380(12) . ?
C22 C27 1.365(11) . ?
C22 C23 1.408(11) . ?
C23 C24 1.421(12) . ?
C24 C25 1.354(13) . ?
C25 C26 1.389(13) . ?
C26 C27 1.409(12) . ?
C28 C29 1.376(11) . ?
C28 C33 1.414(11) . ?
C29 C30 1.399(12) . ?
C30 C31 1.383(12) . ?
C31 C32 1.372(12) . ?
C32 C33 1.410(12) . ?
C34 C39 1.380(11) . ?
C34 C35 1.384(11) . ?
C35 C36 1.380(11) . ?
C36 C37 1.382(12) . ?
C37 C38 1.382(12) . ?
C38 C39 1.406(12) . ?
C40 C45 1.380(11) . ?
C40 C41 1.399(11) . ?
C41 C42 1.383(11) . ?
C42 C43 1.377(12) . ?
C43 C44 1.396(12) . ?
C44 C45 1.402(12) . ?
C46 C51 1.359(11) . ?
C46 C47 1.411(12) . ?
C47 C48 1.411(12) . ?
C48 C49 1.358(13) . ?
C49 C50 1.407(14) . ?
C50 C51 1.408(12) . ?
C52 C57 1.373(12) . ?
C52 C53 1.396(12) . ?
C53 C54 1.380(12) . ?
C54 C55 1.370(13) . ?
C55 C56 1.379(13) . ?
C56 C57 1.382(12) . ?
C58 C63 1.390(11) . ?
C58 C59 1.418(11) . ?
C59 C60 1.349(12) . ?
C60 C61 1.399(12) . ?
C61 C62 1.395(12) . ?
C62 C63 1.351(12) . ?
C64 C65 1.383(12) . ?
C64 C69 1.389(11) . ?
C65 C66 1.392(13) . ?
C66 C67 1.385(13) . ?
C67 C68 1.365(14) . ?
C68 C69 1.387(13) . ?
C70 C75 1.378(12) . ?
C70 C71 1.401(12) . ?
C71 C72 1.397(12) . ?
C72 C73 1.362(13) . ?
C73 C74 1.380(13) . ?
C74 C75 1.397(12) . ?
C76 C77 1.392(12) . ?
C76 C81 1.408(12) . ?
C77 C78 1.369(12) . ?
C78 C79 1.389(14) . ?
C79 C80 1.371(13) . ?
C80 C81 1.371(13) . ?
C82 C83 1.455(14) . ?
C84 O5 1.44(2) 2_746 ?
