#------------------------------------------------------------------------------
#$Date: 2017-02-19 19:24:57 +0200 (Sun, 19 Feb 2017) $
#$Revision: 192288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/63/2006383.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006383
loop_
_publ_author_name
'Scheer, Manfred'
'Jones, Peter G.'
_publ_section_title
;
 Bis(triphenylphosphine-P)iminium
 Trichloro(η⁵-cyclopentadienyl)chromide(III)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1038
_journal_page_last               1039
_journal_paper_doi               10.1107/S0108270197005234
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[(C18 H15 P)2 N] [Cr Cl3 (C5 H5)]'
_chemical_formula_moiety         '(C36 H30 N P2)^+^ (C5 H5 Cl3 Cr)^-^'
_chemical_formula_sum            'C41 H35 Cl3 Cr N P2'
_chemical_formula_weight         761.99
_chemical_name_systematic
;
 Bis(triphenylphosphonine)iminium Trichloro(cyclopentadienyl)chromide(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                91.57(4)
_cell_angle_beta                 89.81(4)
_cell_angle_gamma                101.10(4)
_cell_formula_units_Z            4
_cell_length_a                   10.307(5)
_cell_length_b                   16.161(10)
_cell_length_c                   22.496(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     3676(3)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software (Nicolet, 1987)'
_computing_data_reduction        'XDISK P3 software'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      178(2)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24201
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   '\y scans (XEMP; Nicolet, 1987)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.950
_refine_ls_goodness_of_fit_obs   0.968
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      0.968
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_obs          .0498
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1642
_refine_ls_wR_factor_obs         .1304
_reflns_number_observed          8181
_reflns_number_total             12995
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1314.cif
_cod_data_source_block           croc
_cod_depositor_comments
;
 Marking atoms 'Cent1' and 'Cent2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^] 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^)+(0.1000P)^2^]
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        3676.(3)
_cod_database_code               2006383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cr1 .47470(7) .30134(4) .76540(3) .0339(2) Uani d . 1 . Cr
Cl1 .46147(11) .43066(6) .72696(5) .0401(3) Uani d . 1 . Cl
Cl2 .51885(12) .34047(7) .86343(5) .0461(3) Uani d . 1 . Cl
Cl3 .69051(11) .31056(8) .73686(5) .0458(3) Uani d . 1 . Cl
C1 .4248(5) .1675(3) .7287(3) .0539(14) Uani d . 1 . C
H1 .4892(5) .1377(3) .7135(3) .065 Uiso calc R 1 . H
C2 .3812(5) .1686(3) .7876(2) .0491(12) Uani d . 1 . C
H2 .4126(5) .1408(3) .8197(2) .059 Uiso calc R 1 . H
C3 .2843(4) .2173(3) .7910(2) .0448(11) Uani d . 1 . C
H3 .2376(4) .2281(3) .8260(2) .054 Uiso calc R 1 . H
C4 .2665(4) .2475(3) .7358(2) .0454(12) Uani d . 1 . C
H4 .2050(4) .2819(3) .7259(2) .054 Uiso calc R 1 . H
C5 .3558(5) .2185(3) .6959(2) .0493(12) Uani d . 1 . C
H5 .3671(5) .2311(3) .6550(2) .059 Uiso calc R 1 . H
P1 1.01299(10) .20965(6) .42998(4) .0267(2) Uani d . 1 . P
P2 .85145(10) .26114(6) .52932(4) .0267(2) Uani d . 1 . P
N1 .8901(3) .2304(2) .46555(14) .0307(8) Uani d . 1 . N
C11 1.1302(4) .1703(2) .4754(2) .0260(8) Uani d . 1 . C
C12 1.0803(4) .1098(2) .5173(2) .0348(10) Uani d . 1 . C
H12 .9876(4) .0908(2) .5209(2) .042 Uiso calc R 1 . H
C13 1.1646(5) .0779(3) .5532(2) .0402(11) Uani d . 1 . C
H13 1.1300(5) .0375(3) .5819(2) .048 Uiso calc R 1 . H
C14 1.2999(5) .1041(3) .5479(2) .0411(11) Uani d . 1 . C
H14 1.3581(5) .0820(3) .5730(2) .049 Uiso calc R 1 . H
C15 1.3503(4) .1628(3) .5058(2) .0406(11) Uani d . 1 . C
H15 1.4432(4) .1808(3) .5019(2) .049 Uiso calc R 1 . H
C16 1.2655(4) .1952(2) .4697(2) .0339(10) Uani d . 1 . C
H16 1.3004(4) .2350(2) .4406(2) .041 Uiso calc R 1 . H
C21 1.1016(4) .3000(2) .3927(2) .0314(9) Uani d . 1 . C
C22 1.1037(5) .3031(3) .3315(2) .0529(13) Uani d . 1 . C
H22 1.0589(5) .2566(3) .3080(2) .063 Uiso calc R 1 . H
C23 1.1725(6) .3757(4) .3043(3) .073(2) Uani d . 1 . C
H23 1.1742(6) .3781(4) .2621(3) .088 Uiso calc R 1 . H
C24 1.2376(5) .4432(3) .3378(3) .063(2) Uani d . 1 . C
H24 1.2832(5) .4922(3) .3190(3) .076 Uiso calc R 1 . H
C25 1.2366(5) .4395(3) .3988(3) .0542(13) Uani d . 1 . C
H25 1.2823(5) .4858(3) .4221(3) .065 Uiso calc R 1 . H
C26 1.1691(4) .3684(3) .4264(2) .0416(11) Uani d . 1 . C
H26 1.1689(4) .3662(3) .4686(2) .050 Uiso calc R 1 . H
C31 .9530(4) .1290(2) .3751(2) .0293(9) Uani d . 1 . C
C32 .8190(4) .1077(2) .3627(2) .0341(10) Uani d . 1 . C
H32 .7585(4) .1364(2) .3827(2) .041 Uiso calc R 1 . H
C33 .7740(5) .0440(3) .3207(2) .0428(11) Uani d . 1 . C
H33 .6822(5) .0287(3) .3121(2) .051 Uiso calc R 1 . H
C34 .8620(5) .0033(3) .2919(2) .0428(11) Uani d . 1 . C
H34 .8307(5) -.0403(3) .2633(2) .051 Uiso calc R 1 . H
C35 .9955(5) .0249(3) .3039(2) .0436(11) Uani d . 1 . C
H35 1.0555(5) -.0034(3) .2833(2) .052 Uiso calc R 1 . H
C36 1.0425(4) .0876(3) .3459(2) .0372(10) Uani d . 1 . C
H36 1.1343(4) .1022(3) .3546(2) .045 Uiso calc R 1 . H
C41 .9792(4) .3379(2) .5651(2) .0284(9) Uani d . 1 . C
C42 .9752(4) .4230(3) .5632(2) .0406(11) Uani d . 1 . C
H42 .9009(4) .4400(3) .5458(2) .049 Uiso calc R 1 . H
C43 1.0769(5) .4835(3) .5860(2) .0507(13) Uani d . 1 . C
H43 1.0730(5) .5416(3) .5840(2) .061 Uiso calc R 1 . H
C44 1.1839(5) .4595(3) .6117(2) .0476(12) Uani d . 1 . C
H44 1.2543(5) .5011(3) .6274(2) .057 Uiso calc R 1 . H
C45 1.1899(4) .3751(3) .6150(2) .0408(11) Uani d . 1 . C
H45 1.2638(4) .3589(3) .6332(2) .049 Uiso calc R 1 . H
C46 1.0881(4) .3140(3) .5917(2) .0383(10) Uani d . 1 . C
H46 1.0925(4) .2560(3) .5938(2) .046 Uiso calc R 1 . H
C51 .7998(4) .1752(2) .5784(2) .0307(9) Uani d . 1 . C
C52 .7269(4) .1002(3) .5546(2) .0429(11) Uani d . 1 . C
H52 .7124(4) .0939(3) .5129(2) .052 Uiso calc R 1 . H
C53 .6756(5) .0348(3) .5913(2) .0489(12) Uani d . 1 . C
H53 .6261(5) -.0165(3) .5751(2) .059 Uiso calc R 1 . H
C54 .6971(5) .0449(3) .6525(2) .0496(13) Uani d . 1 . C
H54 .6621(5) .0002(3) .6780(2) .060 Uiso calc R 1 . H
C55 .7679(5) .1184(3) .6759(2) .0488(12) Uani d . 1 . C
H55 .7817(5) .1247(3) .7177(2) .059 Uiso calc R 1 . H
C56 .8200(4) .1842(3) .6390(2) .0393(10) Uani d . 1 . C
H56 .8694(4) .2353(3) .6556(2) .047 Uiso calc R 1 . H
C61 .7100(4) .3102(2) .5218(2) .0275(9) Uani d . 1 . C
C62 .6462(4) .3320(2) .5734(2) .0309(9) Uani d . 1 . C
H62 .6768(4) .3202(2) .6114(2) .037 Uiso calc R 1 . H
C63 .5388(4) .3705(3) .5684(2) .0371(10) Uani d . 1 . C
H63 .4955(4) .3858(3) .6031(2) .044 Uiso calc R 1 . H
C64 .4935(4) .3869(3) .5126(2) .0394(11) Uani d . 1 . C
H64 .4198(4) .4139(3) .5093(2) .047 Uiso calc R 1 . H
C65 .5549(4) .3643(3) .4627(2) .0412(11) Uani d . 1 . C
H65 .5225(4) .3751(3) .4248(2) .049 Uiso calc R 1 . H
C66 .6633(4) .3259(3) .4661(2) .0335(9) Uani d . 1 . C
H66 .7053(4) .3105(3) .4310(2) .040 Uiso calc R 1 . H
Cr2 .50628(7) .20511(4) .25614(3) .0360(2) Uani d . 1 . Cr
Cl4 .53638(11) .07442(7) .21999(5) .0414(3) Uani d . 1 . Cl
Cl5 .48703(13) .17146(7) .35459(5) .0492(3) Uani d . 1 . Cl
Cl6 .28416(12) .18549(8) .23372(5) .0509(3) Uani d . 1 . Cl
C6 .6396(9) .3264(4) .2830(3) .095(3) Uani d . 1 . C
H6 .6527(9) .3448(4) .3234(3) .114 Uiso calc R 1 . H
C7 .7149(6) .2761(4) .2511(3) .080(2) Uani d . 1 . C
H7 .7860(6) .2532(4) .2662(3) .097 Uiso calc R 1 . H
C8 .6662(5) .2663(3) .1942(2) .0586(14) Uani d . 1 . C
H8 .7001(5) .2365(3) .1626(2) .070 Uiso calc R 1 . H
C9 .5608(5) .3064(3) .1902(2) .0517(13) Uani d . 1 . C
H9 .5087(5) .3080(3) .1556(2) .062 Uiso calc R 1 . H
C10 .5429(7) .3445(3) .2452(3) .077(2) Uani d . 1 . C
H10 .4773(7) .3765(3) .2549(3) .093 Uiso calc R 1 . H
P3 -.01470(10) .27602(6) .92473(4) .0254(2) Uani d . 1 . P
P4 .13673(10) .23421(6) 1.02900(4) .0262(2) Uani d . 1 . P
N2 .1019(3) .2548(2) .96344(14) .0288(7) Uani d . 1 . N
C71 .0548(4) .3479(2) .8687(2) .0265(8) Uani d . 1 . C
C72 .1823(4) .3958(3) .8750(2) .0337(9) Uani d . 1 . C
H72 .2345(4) .3899(3) .9088(2) .040 Uiso calc R 1 . H
C73 .2318(4) .4522(3) .8313(2) .0406(11) Uani d . 1 . C
H73 .3182(4) .4854(3) .8355(2) .049 Uiso calc R 1 . H
C74 .1569(4) .4606(3) .7819(2) .0389(11) Uani d . 1 . C
H74 .1922(4) .4994(3) .7523(2) .047 Uiso calc R 1 . H
C75 .0312(4) .4133(3) .7753(2) .0371(10) Uani d . 1 . C
H75 -.0200(4) .4194(3) .7412(2) .044 Uiso calc R 1 . H
C76 -.0205(4) .3567(3) .8187(2) .0342(10) Uani d . 1 . C
H76 -.1071(4) .3240(3) .8142(2) .041 Uiso calc R 1 . H
C81 -.1324(4) .3236(2) .9656(2) .0276(9) Uani d . 1 . C
C82 -.2300(4) .2744(3) .9997(2) .0352(10) Uani d . 1 . C
H82 -.2379(4) .2148(3) .9998(2) .042 Uiso calc R 1 . H
C83 -.3151(4) .3131(3) 1.0333(2) .0425(11) Uani d . 1 . C
H83 -.3819(4) .2798(3) 1.0563(2) .051 Uiso calc R 1 . H
C84 -.3041(5) .3996(3) 1.0339(2) .0454(12) Uani d . 1 . C
H84 -.3629(5) .4255(3) 1.0573(2) .055 Uiso calc R 1 . H
C85 -.2074(5) .4485(3) 1.0005(2) .0465(12) Uani d . 1 . C
H85 -.1998(5) .5080(3) 1.0007(2) .056 Uiso calc R 1 . H
C86 -.1220(4) .4108(3) .9667(2) .0347(10) Uani d . 1 . C
H86 -.0553(4) .4446(3) .9440(2) .042 Uiso calc R 1 . H
C91 -.1015(4) .1821(2) .8869(2) .0258(8) Uani d . 1 . C
C92 -.0339(4) .1168(2) .8751(2) .0314(9) Uani d . 1 . C
H92 .0555(4) .1224(2) .8875(2) .038 Uiso calc R 1 . H
C93 -.0955(4) .0442(3) .8457(2) .0349(10) Uani d . 1 . C
H93 -.0484(4) .0001(3) .8375(2) .042 Uiso calc R 1 . H
C94 -.2263(4) .0352(2) .8279(2) .0336(10) Uani d . 1 . C
H94 -.2698(4) -.0153(2) .8083(2) .040 Uiso calc R 1 . H
C95 -.2926(4) .1005(2) .8388(2) .0340(10) Uani d . 1 . C
H95 -.3816(4) .0948(2) .8259(2) .041 Uiso calc R 1 . H
C96 -.2328(4) .1739(2) .8681(2) .0302(9) Uani d . 1 . C
H96 -.2799(4) .2182(2) .8754(2) .036 Uiso calc R 1 . H
C101 .2802(4) .1862(2) 1.0238(2) .0251(8) Uani d . 1 . C
C102 .3205(4) .1454(2) 1.0722(2) .0345(10) Uani d . 1 . C
H102 .2744(4) .1446(2) 1.1089(2) .041 Uiso calc R 1 . H
C103 .4280(4) .1059(3) 1.0666(2) .0388(10) Uani d . 1 . C
H103 .4555(4) .0777(3) 1.0994(2) .047 Uiso calc R 1 . H
C104 .4948(4) .1077(3) 1.0135(2) .0375(10) Uani d . 1 . C
H104 .5680(4) .0800(3) 1.0097(2) .045 Uiso calc R 1 . H
C105 .4571(4) .1491(3) .9655(2) .0368(10) Uani d . 1 . C
H105 .5046(4) .1502(3) .9292(2) .044 Uiso calc R 1 . H
C106 .3500(4) .1889(3) .9704(2) .0315(9) Uani d . 1 . C
H106 .3241(4) .2179(3) .9376(2) .038 Uiso calc R 1 . H
C111 .0091(4) .1604(2) 1.0651(2) .0288(9) Uani d . 1 . C
C112 -.0638(4) .0945(2) 1.0307(2) .0339(10) Uani d . 1 . C
H112 -.0420(4) .0885(2) .9899(2) .041 Uiso calc R 1 . H
C113 -.1667(4) .0380(3) 1.0546(2) .0433(11) Uani d . 1 . C
H113 -.2150(4) -.0067(3) 1.0307(2) .052 Uiso calc R 1 . H
C114 -.1988(5) .0472(3) 1.1135(2) .0480(13) Uani d . 1 . C
H114 -.2720(5) .0097(3) 1.1297(2) .058 Uiso calc R 1 . H
C115 -.1265(5) .1099(3) 1.1495(2) .0451(12) Uani d . 1 . C
H115 -.1483(5) .1146(3) 1.1904(2) .054 Uiso calc R 1 . H
C116 -.0210(4) .1662(3) 1.1252(2) .0365(10) Uani d . 1 . C
H116 .0305(4) .2087(3) 1.1499(2) .044 Uiso calc R 1 . H
C121 .1737(4) .3262(2) 1.0771(2) .0293(9) Uani d . 1 . C
C122 .3037(4) .3654(3) 1.0888(2) .0409(11) Uani d . 1 . C
H122 .3744(4) .3424(3) 1.0722(2) .049 Uiso calc R 1 . H
C123 .3305(5) .4382(3) 1.1245(2) .0512(13) Uani d . 1 . C
H123 .4195(5) .4650(3) 1.1322(2) .061 Uiso calc R 1 . H
C124 .2290(5) .4715(3) 1.1488(2) .0472(12) Uani d . 1 . C
H124 .2477(5) .5206(3) 1.1738(2) .057 Uiso calc R 1 . H
C125 .0989(5) .4335(3) 1.1367(2) .0407(11) Uani d . 1 . C
H125 .0286(5) .4567(3) 1.1534(2) .049 Uiso calc R 1 . H
C126 .0716(4) .3619(2) 1.1004(2) .0334(9) Uani d . 1 . C
H126 -.0175(4) .3370(2) 1.0913(2) .040 Uiso calc R 1 . H
Cent1 .3425 .2039 .7478 . . dum . . . .
Cent2 .6249 .3039 .2327 . . dum . . . .
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'
P P 0.1023 0.0942 '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'
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_publ_flag
C5 Cr1 C3 60.6(2) ?
C5 Cr1 C2 60.8(2) ?
C3 Cr1 C2 36.0(2) ?
C5 Cr1 C4 36.8(2) ?
C3 Cr1 C4 35.6(2) ?
C2 Cr1 C4 60.0(2) ?
C5 Cr1 C1 36.6(2) ?
C3 Cr1 C1 60.1(2) ?
C2 Cr1 C1 36.2(2) ?
C4 Cr1 C1 60.5(2) ?
C5 Cr1 Cl3 105.15(14) ?
C3 Cr1 Cl3 147.10(13) ?
C2 Cr1 Cl3 111.33(14) ?
C4 Cr1 Cl3 141.82(14) ?
C1 Cr1 Cl3 90.39(14) ?
C5 Cr1 Cl2 150.75(14) ?
C3 Cr1 Cl2 90.72(14) ?
C2 Cr1 Cl2 93.04(15) ?
C4 Cr1 Cl2 120.31(14) ?
C1 Cr1 Cl2 125.7(2) ?
Cl3 Cr1 Cl2 96.27(6) y
C5 Cr1 Cl1 98.43(14) ?
C3 Cr1 Cl1 117.24(13) ?
C2 Cr1 Cl1 150.79(13) ?
C4 Cr1 Cl1 90.92(13) ?
C1 Cr1 Cl1 133.4(2) ?
Cl3 Cr1 Cl1 93.18(6) y
Cl2 Cr1 Cl1 100.05(6) y
Cl1 Cr1 Cent1 121.0 y
Cl2 Cr1 Cent1 118.5 y
Cl3 Cr1 Cent1 122.1 y
C2 C1 C5 107.7(4) ?
C2 C1 Cr1 71.4(3) ?
C5 C1 Cr1 70.8(3) ?
C3 C2 C1 108.1(4) ?
C3 C2 Cr1 72.0(3) ?
C1 C2 Cr1 72.5(3) ?
C4 C3 C2 109.1(5) ?
C4 C3 Cr1 72.5(3) ?
C2 C3 Cr1 72.0(3) ?
C3 C4 C5 108.2(4) ?
C3 C4 Cr1 72.0(3) ?
C5 C4 Cr1 71.0(3) ?
C1 C5 C4 106.9(4) ?
C1 C5 Cr1 72.6(3) ?
C4 C5 Cr1 72.1(3) ?
N1 P1 C31 108.0(2) ?
N1 P1 C21 111.9(2) ?
C31 P1 C21 108.4(2) ?
N1 P1 C11 113.9(2) ?
C31 P1 C11 107.0(2) ?
C21 P1 C11 107.3(2) ?
N1 P2 C51 112.5(2) ?
N1 P2 C61 108.4(2) ?
C51 P2 C61 105.4(2) ?
N1 P2 C41 114.1(2) ?
C51 P2 C41 109.1(2) ?
C61 P2 C41 106.9(2) ?
P2 N1 P1 140.8(2) ?
C16 C11 C12 119.0(4) ?
C16 C11 P1 123.3(3) ?
C12 C11 P1 117.7(3) ?
C13 C12 C11 120.3(4) ?
C12 C13 C14 120.3(4) ?
C13 C14 C15 119.8(4) ?
C16 C15 C14 119.9(4) ?
C15 C16 C11 120.6(4) ?
C22 C21 C26 119.5(4) ?
C22 C21 P1 121.3(3) ?
C26 C21 P1 119.2(3) ?
C21 C22 C23 119.3(5) ?
C24 C23 C22 120.8(5) ?
C23 C24 C25 119.7(5) ?
C24 C25 C26 120.3(5) ?
C25 C26 C21 120.4(5) ?
C32 C31 C36 120.8(4) ?
C32 C31 P1 120.0(3) ?
C36 C31 P1 119.2(3) ?
C31 C32 C33 119.3(4) ?
C34 C33 C32 120.0(4) ?
C33 C34 C35 120.7(4) ?
C34 C35 C36 120.3(4) ?
C35 C36 C31 118.9(4) ?
C42 C41 C46 118.6(4) ?
C42 C41 P2 120.0(3) ?
C46 C41 P2 121.3(3) ?
C43 C42 C41 121.2(4) ?
C44 C43 C42 119.8(4) ?
C43 C44 C45 120.3(4) ?
C44 C45 C46 120.2(4) ?
C45 C46 C41 119.9(4) ?
C56 C51 C52 119.6(4) ?
C56 C51 P2 121.9(3) ?
C52 C51 P2 118.2(3) ?
C53 C52 C51 120.3(4) ?
C52 C53 C54 119.3(4) ?
C55 C54 C53 120.5(4) ?
C54 C55 C56 120.3(5) ?
C51 C56 C55 119.9(4) ?
C66 C61 C62 120.1(4) ?
C66 C61 P2 121.2(3) ?
C62 C61 P2 118.7(3) ?
C63 C62 C61 119.4(4) ?
C62 C63 C64 120.3(4) ?
C65 C64 C63 119.9(4) ?
C64 C65 C66 121.4(4) ?
C65 C66 C61 119.0(4) ?
C9 Cr2 C10 36.4(2) ?
C9 Cr2 C6 60.1(2) ?
C10 Cr2 C6 36.3(3) ?
C9 Cr2 C7 60.0(2) ?
C10 Cr2 C7 61.0(3) ?
C6 Cr2 C7 36.7(3) ?
C9 Cr2 C8 35.7(2) ?
C10 Cr2 C8 60.2(2) ?
C6 Cr2 C8 59.8(2) ?
C7 Cr2 C8 35.6(2) ?
C9 Cr2 Cl5 146.87(14) ?
C10 Cr2 Cl5 111.3(2) ?
C6 Cr2 Cl5 88.7(2) ?
C7 Cr2 Cl5 102.2(2) ?
C8 Cr2 Cl5 137.5(2) ?
C9 Cr2 Cl6 93.15(15) ?
C10 Cr2 Cl6 94.6(2) ?
C6 Cr2 Cl6 127.0(3) ?
C7 Cr2 Cl6 152.6(2) ?
C8 Cr2 Cl6 123.2(2) ?
Cl5 Cr2 Cl6 98.12(7) y
C9 Cr2 Cl4 112.74(14) ?
C10 Cr2 Cl4 148.0(2) ?
C6 Cr2 Cl4 135.4(3) ?
C7 Cr2 Cl4 99.4(2) ?
C8 Cr2 Cl4 88.9(2) ?
Cl5 Cr2 Cl4 96.95(6) y
Cl6 Cr2 Cl4 96.15(6) y
Cl4 Cr2 Cent2 119.4 y
Cl5 Cr2 Cent2 120.1 y
Cl6 Cr2 Cent2 120.8 y
C10 C6 C7 108.2(6) ?
C10 C6 Cr2 71.7(3) ?
C7 C6 Cr2 71.7(3) ?
C8 C7 C6 107.2(6) ?
C8 C7 Cr2 72.8(3) ?
C6 C7 Cr2 71.6(3) ?
C7 C8 C9 109.0(6) ?
C7 C8 Cr2 71.6(3) ?
C9 C8 Cr2 71.3(3) ?
C8 C9 C10 108.8(5) ?
C8 C9 Cr2 73.1(3) ?
C10 C9 Cr2 71.8(3) ?
C6 C10 C9 106.8(6) ?
C6 C10 Cr2 72.1(3) ?
C9 C10 Cr2 71.7(3) ?
N2 P3 C71 108.5(2) ?
N2 P3 C81 114.7(2) ?
C71 P3 C81 107.5(2) ?
N2 P3 C91 110.2(2) ?
C71 P3 C91 107.1(2) ?
C81 P3 C91 108.6(2) ?
N2 P4 C121 113.1(2) ?
N2 P4 C101 106.4(2) ?
C121 P4 C101 109.0(2) ?
N2 P4 C111 114.3(2) ?
C121 P4 C111 106.7(2) ?
C101 P4 C111 107.1(2) ?
P4 N2 P3 141.7(2) ?
C76 C71 C72 119.8(4) ?
C76 C71 P3 119.3(3) ?
C72 C71 P3 120.8(3) ?
C73 C72 C71 119.2(4) ?
C74 C73 C72 120.7(4) ?
C75 C74 C73 120.4(4) ?
C74 C75 C76 119.8(4) ?
C75 C76 C71 120.0(4) ?
C86 C81 C82 119.2(4) ?
C86 C81 P3 120.1(3) ?
C82 C81 P3 120.6(3) ?
C83 C82 C81 119.4(4) ?
C84 C83 C82 120.9(4) ?
C85 C84 C83 119.9(4) ?
C86 C85 C84 119.9(4) ?
C85 C86 C81 120.7(4) ?
C92 C91 C96 119.6(4) ?
C92 C91 P3 118.4(3) ?
C96 C91 P3 122.0(3) ?
C93 C92 C91 120.5(4) ?
C92 C93 C94 120.1(4) ?
C95 C94 C93 119.3(4) ?
C96 C95 C94 121.6(4) ?
C95 C96 C91 118.9(4) ?
C102 C101 C106 120.1(4) ?
C102 C101 P4 120.5(3) ?
C106 C101 P4 119.4(3) ?
C103 C102 C101 119.7(4) ?
C104 C103 C102 119.9(4) ?
C103 C104 C105 120.9(4) ?
C104 C105 C106 119.9(4) ?
C105 C106 C101 119.5(4) ?
C116 C111 C112 118.5(4) ?
C116 C111 P4 123.5(3) ?
C112 C111 P4 118.1(3) ?
C113 C112 C111 121.3(4) ?
C114 C113 C112 119.2(4) ?
C113 C114 C115 121.2(4) ?
C114 C115 C116 119.2(4) ?
C111 C116 C115 120.4(4) ?
C126 C121 C122 119.2(4) ?
C126 C121 P4 119.9(3) ?
C122 C121 P4 120.9(3) ?
C123 C122 C121 120.1(4) ?
C124 C123 C122 120.2(4) ?
C123 C124 C125 120.0(4) ?
C126 C125 C124 120.0(4) ?
C125 C126 C121 120.4(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 C5 . 2.236(5) ?
Cr1 C3 . 2.244(5) ?
Cr1 C2 . 2.245(5) ?
Cr1 C4 . 2.251(4) ?
Cr1 C1 . 2.259(5) ?
Cr1 Cent1 . 1.907 y
Cr1 Cl3 . 2.291(2) y
Cr1 Cl2 . 2.300(2) y
Cr1 Cl1 . 2.312(2) y
C1 C2 . 1.398(7) ?
C1 C5 . 1.412(7) ?
C2 C3 . 1.387(6) ?
C3 C4 . 1.374(7) ?
C4 C5 . 1.417(7) ?
P1 N1 . 1.581(3) ?
P1 C31 . 1.792(4) ?
P1 C21 . 1.793(4) ?
P1 C11 . 1.802(4) ?
P2 N1 . 1.580(3) ?
P2 C51 . 1.795(4) ?
P2 C61 . 1.799(4) ?
P2 C41 . 1.801(4) ?
C11 C16 . 1.381(6) ?
C11 C12 . 1.402(5) ?
C12 C13 . 1.368(6) ?
C13 C14 . 1.383(6) ?
C14 C15 . 1.387(6) ?
C15 C16 . 1.380(6) ?
C21 C22 . 1.380(6) ?
C21 C26 . 1.394(6) ?
C22 C23 . 1.403(7) ?
C23 C24 . 1.374(8) ?
C24 C25 . 1.375(8) ?
C25 C26 . 1.384(6) ?
C31 C32 . 1.385(6) ?
C31 C36 . 1.392(5) ?
C32 C33 . 1.391(6) ?
C33 C34 . 1.371(6) ?
C34 C35 . 1.378(6) ?
C35 C36 . 1.384(6) ?
C41 C42 . 1.387(6) ?
C41 C46 . 1.396(6) ?
C42 C43 . 1.379(6) ?
C43 C44 . 1.372(6) ?
C44 C45 . 1.380(6) ?
C45 C46 . 1.389(6) ?
C51 C56 . 1.381(6) ?
C51 C52 . 1.392(6) ?
C52 C53 . 1.382(6) ?
C53 C54 . 1.394(7) ?
C54 C55 . 1.362(7) ?
C55 C56 . 1.390(6) ?
C61 C66 . 1.390(5) ?
C61 C62 . 1.402(5) ?
C62 C63 . 1.377(5) ?
C63 C64 . 1.389(6) ?
C64 C65 . 1.362(6) ?
C65 C66 . 1.382(6) ?
Cr2 C9 . 2.229(5) ?
Cr2 C10 . 2.231(5) ?
Cr2 C6 . 2.236(6) ?
Cr2 C7 . 2.238(6) ?
Cr2 C8 . 2.252(5) ?
Cr2 Cent2 . 1.901 y
Cr2 Cl5 . 2.294(2) y
Cr2 Cl6 . 2.306(2) y
Cr2 Cl4 . 2.318(2) y
C6 C10 . 1.390(10) ?
C6 C7 . 1.410(10) ?
C7 C8 . 1.371(8) ?
C8 C9 . 1.372(7) ?
C9 C10 . 1.394(8) ?
P3 N2 . 1.581(3) ?
P3 C71 . 1.790(4) ?
P3 C81 . 1.794(4) ?
P3 C91 . 1.800(4) ?
P4 N2 . 1.578(3) ?
P4 C121 . 1.796(4) ?
P4 C101 . 1.800(4) ?
P4 C111 . 1.805(4) ?
C71 C76 . 1.396(5) ?
C71 C72 . 1.396(6) ?
C72 C73 . 1.386(6) ?
C73 C74 . 1.380(6) ?
C74 C75 . 1.378(6) ?
C75 C76 . 1.388(6) ?
C81 C86 . 1.392(5) ?
C81 C82 . 1.398(6) ?
C82 C83 . 1.384(6) ?
C83 C84 . 1.380(6) ?
C84 C85 . 1.381(6) ?
C85 C86 . 1.379(6) ?
C91 C92 . 1.391(5) ?
C91 C96 . 1.400(5) ?
C92 C93 . 1.376(6) ?
C93 C94 . 1.388(6) ?
C94 C95 . 1.379(5) ?
C95 C96 . 1.378(5) ?
C101 C102 . 1.394(5) ?
C101 C106 . 1.395(5) ?
C102 C103 . 1.385(6) ?
C103 C104 . 1.376(6) ?
C104 C105 . 1.381(6) ?
C105 C106 . 1.384(6) ?
C111 C116 . 1.390(6) ?
C111 C112 . 1.396(6) ?
C112 C113 . 1.378(6) ?
C113 C114 . 1.376(7) ?
C114 C115 . 1.381(7) ?
C115 C116 . 1.398(6) ?
C121 C126 . 1.388(5) ?
C121 C122 . 1.390(6) ?
C122 C123 . 1.391(6) ?
C123 C124 . 1.370(6) ?
C124 C125 . 1.387(7) ?
C125 C126 . 1.382(6) ?
