#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006363.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_7006363
loop_
_publ_author_name
'Alborés, Pablo'
'Slep, Leonardo D.'
'Weyhermüller, Thomas'
'Rentschler, Eva'
'Baraldo, Luis M.'
_publ_section_title
;
 Exchange coupling across the cyanide bridge: structural and DFT
 interpretation of the magnetic properties of a binuclear chromium(III)
 complex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              948
_journal_page_last               954
_journal_paper_doi               10.1039/b508386a
_journal_year                    2006
_chemical_formula_moiety         '[C24 H20 P]+, [C16 H25 Cr2 N10 O]-, 4 H2O'
_chemical_formula_sum            'C40 H53 Cr2 N10 O5 P'
_chemical_formula_weight         888.89
_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-97
_cell_angle_alpha                103.19(1)
_cell_angle_beta                 93.48(1)
_cell_angle_gamma                104.25(1)
_cell_formula_units_Z            2
_cell_length_a                   10.0283(4)
_cell_length_b                   12.3379(4)
_cell_length_c                   18.9578(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2196.4(2)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'654 images at 1.5 deg stepwise rotation in omega and phi, 90 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50kV, 60mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60244
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         14044
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.758
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+2.0124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                10733
_reflns_number_total             14044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508386a.txt
_cod_data_source_block           1
_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 'Gaussian' changed to
'gaussian' 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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+2.0124P] 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^)+(0.0389P)^2^+2.0124P] 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        2196.42(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006363
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr -0.22734(4) 0.14035(4) 0.29325(2) 0.01301(10) Uani 1 d . . .
Cr2 Cr 0.26644(4) 0.32249(4) 0.42527(2) 0.01327(10) Uani 1 d . . .
N1 N 0.0649(2) 0.2995(2) 0.38254(13) 0.0165(5) Uani 1 d . . .
C1 C -0.0457(3) 0.2544(2) 0.35292(15) 0.0151(5) Uani 1 d . . .
N2 N -0.4985(3) -0.0526(3) 0.20411(17) 0.0347(7) Uani 1 d . . .
C2 C -0.4008(3) 0.0171(3) 0.23470(16) 0.0210(6) Uani 1 d . . .
C3 C -0.1478(3) 0.1664(3) 0.19912(18) 0.0269(7) Uani 1 d . . .
N3 N -0.1037(4) 0.1847(4) 0.1472(2) 0.0548(11) Uani 1 d . . .
C4 C -0.3267(3) 0.2688(3) 0.29409(16) 0.0182(5) Uani 1 d . . .
N4 N -0.3869(3) 0.3376(2) 0.29607(16) 0.0243(6) Uani 1 d . . .
C5 C -0.3084(3) 0.1249(3) 0.39038(16) 0.0199(6) Uani 1 d . . .
N5 N -0.3541(3) 0.1206(3) 0.44435(16) 0.0318(7) Uani 1 d . . .
C6 C -0.1213(3) 0.0168(3) 0.29959(18) 0.0220(6) Uani 1 d . . .
N6 N -0.0529(3) -0.0432(3) 0.30732(19) 0.0320(7) Uani 1 d . . .
O7 O 0.4528(2) 0.34704(18) 0.46581(12) 0.0179(4) Uani 1 d D . .
H7A H 0.487(4) 0.290(2) 0.456(2) 0.023 Uiso 1 d D . .
N11 N 0.1978(3) 0.3199(2) 0.52489(13) 0.0162(5) Uani 1 d . . .
H11 H 0.1014 0.2979 0.5171 0.019 Uiso 1 calc R . .
N15 N 0.2286(3) 0.1440(2) 0.39138(14) 0.0185(5) Uani 1 d . . .
H15 H 0.1342 0.1144 0.3757 0.022 Uiso 1 calc R . .
N18 N 0.3248(3) 0.3201(2) 0.32245(13) 0.0185(5) Uani 1 d . . .
H18 H 0.4211 0.3390 0.3283 0.022 Uiso 1 calc R . .
N22 N 0.2938(2) 0.4982(2) 0.45694(13) 0.0155(5) Uani 1 d . . .
H22 H 0.3872 0.5313 0.4744 0.019 Uiso 1 calc R . .
C12 C 0.2410(3) 0.2380(3) 0.56193(17) 0.0217(6) Uani 1 d . . .
H12A H 0.2032 0.2432 0.6092 0.026 Uiso 1 calc R . .
H12B H 0.3434 0.2597 0.5720 0.026 Uiso 1 calc R . .
C13 C 0.1901(3) 0.1141(3) 0.51521(19) 0.0246(6) Uani 1 d . . .
H13A H 0.2011 0.0615 0.5462 0.030 Uiso 1 calc R . .
H13B H 0.0897 0.0979 0.4994 0.030 Uiso 1 calc R . .
C14 C 0.2623(3) 0.0852(3) 0.44769(18) 0.0233(6) Uani 1 d . . .
H14A H 0.3638 0.1088 0.4621 0.028 Uiso 1 calc R . .
H14B H 0.2338 0.0006 0.4266 0.028 Uiso 1 calc R . .
C16 C 0.3016(3) 0.1204(3) 0.32588(18) 0.0245(6) Uani 1 d . . .
H16A H 0.2654 0.0384 0.2985 0.029 Uiso 1 calc R . .
H16B H 0.4021 0.1355 0.3409 0.029 Uiso 1 calc R . .
C17 C 0.2777(3) 0.1986(3) 0.27792(17) 0.0246(7) Uani 1 d . . .
H17A H 0.3305 0.1883 0.2355 0.029 Uiso 1 calc R . .
H17B H 0.1780 0.1791 0.2595 0.029 Uiso 1 calc R . .
C19 C 0.2860(3) 0.4035(3) 0.28556(17) 0.0238(6) Uani 1 d . . .
H19A H 0.1840 0.3823 0.2737 0.029 Uiso 1 calc R . .
H19B H 0.3272 0.3990 0.2392 0.029 Uiso 1 calc R . .
C20 C 0.3355(3) 0.5273(3) 0.33303(18) 0.0241(6) Uani 1 d . . .
H20A H 0.4355 0.5437 0.3499 0.029 Uiso 1 calc R . .
H20B H 0.3257 0.5804 0.3022 0.029 Uiso 1 calc R . .
C21 C 0.2603(3) 0.5550(3) 0.39985(17) 0.0204(6) Uani 1 d . . .
H21A H 0.2864 0.6397 0.4206 0.024 Uiso 1 calc R . .
H21B H 0.1590 0.5295 0.3845 0.024 Uiso 1 calc R . .
C23 C 0.2149(3) 0.5187(3) 0.52047(16) 0.0183(6) Uani 1 d . . .
H23A H 0.1146 0.4999 0.5035 0.022 Uiso 1 calc R . .
H23B H 0.2463 0.6008 0.5480 0.022 Uiso 1 calc R . .
C24 C 0.2407(3) 0.4416(3) 0.56891(16) 0.0190(6) Uani 1 d . . .
H24A H 0.3402 0.4633 0.5880 0.023 Uiso 1 calc R . .
H24B H 0.1866 0.4508 0.6108 0.023 Uiso 1 calc R . .
P1 P -0.21140(8) -0.30030(7) 0.03360(4) 0.01945(16) Uani 1 d . . .
C31 C -0.1798(6) -0.4094(4) -0.0298(4) 0.0199(8) Uani 0.50 d PG A 1
C32 C -0.2344(5) -0.5232(4) -0.0271(2) 0.0276(10) Uani 0.50 d PG A 1
H32 H -0.2807 -0.5395 0.0130 0.033 Uiso 0.50 calc PR A 1
C33 C -0.2214(6) -0.6132(4) -0.0833(3) 0.0347(12) Uani 0.50 d PG A 1
H33 H -0.2587 -0.6910 -0.0815 0.042 Uiso 0.50 calc PR A 1
C34 C -0.1537(8) -0.5894(6) -0.1421(3) 0.0358(16) Uani 0.50 d PG A 1
H34 H -0.1448 -0.6509 -0.1804 0.043 Uiso 0.50 calc PR A 1
C35 C -0.0991(7) -0.4756(8) -0.1447(4) 0.0320(15) Uani 0.50 d PG A 1
H35 H -0.0528 -0.4593 -0.1849 0.038 Uiso 0.50 calc PR A 1
C36 C -0.1121(6) -0.3855(5) -0.0886(5) 0.0253(15) Uani 0.50 d PG A 1
H36 H -0.0748 -0.3077 -0.0904 0.030 Uiso 0.50 calc PR A 1
C31X C -0.1885(6) -0.4206(4) -0.0420(4) 0.0199(8) Uani 0.50 d PG A 2
C32X C -0.2877(5) -0.5265(4) -0.0637(3) 0.0276(10) Uani 0.50 d PG A 2
H32X H -0.3648 -0.5420 -0.0373 0.033 Uiso 0.50 calc PR A 2
C33X C -0.2743(6) -0.6097(4) -0.1240(3) 0.0347(12) Uani 0.50 d PG A 2
H33X H -0.3421 -0.6821 -0.1389 0.042 Uiso 0.50 calc PR A 2
C34X C -0.1616(7) -0.5871(7) -0.1627(3) 0.0358(16) Uani 0.50 d PG A 2
H34X H -0.1524 -0.6439 -0.2040 0.043 Uiso 0.50 calc PR A 2
C35X C -0.0623(6) -0.4812(8) -0.1411(4) 0.0320(15) Uani 0.50 d PG A 2
H35X H 0.0147 -0.4656 -0.1675 0.038 Uiso 0.50 calc PR A 2
C36X C -0.0757(5) -0.3979(5) -0.0807(5) 0.0253(15) Uani 0.50 d PG A 2
H36X H -0.0079 -0.3256 -0.0659 0.030 Uiso 0.50 calc PR A 2
C41 C -0.3484(7) -0.2469(7) 0.0010(4) 0.0153(7) Uani 0.50 d PG A 1
C42 C -0.4140(4) -0.1791(5) 0.0482(3) 0.0186(10) Uani 0.50 d PG A 1
H42 H -0.3778 -0.1499 0.0983 0.022 Uiso 0.50 calc PR A 1
C43 C -0.5324(4) -0.1540(4) 0.0220(2) 0.0233(9) Uani 0.50 d PG A 1
H43 H -0.5771 -0.1077 0.0542 0.028 Uiso 0.50 calc PR A 1
C44 C -0.5853(5) -0.1968(5) -0.0514(3) 0.0260(11) Uani 0.50 d PG A 1
H44 H -0.6662 -0.1796 -0.0693 0.031 Uiso 0.50 calc PR A 1
C45 C -0.5197(9) -0.2646(7) -0.0985(3) 0.0265(11) Uani 0.50 d PG A 1
H45 H -0.5559 -0.2938 -0.1487 0.032 Uiso 0.50 calc PR A 1
C46 C -0.4013(10) -0.2897(9) -0.0723(4) 0.0231(8) Uani 0.50 d PG A 1
H46 H -0.3566 -0.3360 -0.1046 0.028 Uiso 0.50 calc PR A 1
C41X C -0.3394(7) -0.2447(7) -0.0052(4) 0.0153(7) Uani 0.50 d PG A 2
C42X C -0.3647(4) -0.1484(5) 0.0404(3) 0.0186(10) Uani 0.50 d PG A 2
H42X H -0.3134 -0.1157 0.0875 0.022 Uiso 0.50 calc PR A 2
C43X C -0.4651(5) -0.0998(4) 0.0170(2) 0.0233(9) Uani 0.50 d PG A 2
H43X H -0.4824 -0.0339 0.0482 0.028 Uiso 0.50 calc PR A 2
C44X C -0.5402(5) -0.1476(5) -0.0519(3) 0.0260(11) Uani 0.50 d PG A 2
H44X H -0.6088 -0.1144 -0.0678 0.031 Uiso 0.50 calc PR A 2
C45X C -0.5149(9) -0.2440(7) -0.0975(3) 0.0265(11) Uani 0.50 d PG A 2
H45X H -0.5661 -0.2766 -0.1446 0.032 Uiso 0.50 calc PR A 2
C46X C -0.4145(11) -0.2925(8) -0.0742(4) 0.0231(8) Uani 0.50 d PG A 2
H46X H -0.3972 -0.3584 -0.1053 0.028 Uiso 0.50 calc PR A 2
C51 C -0.2612(4) -0.3373(4) 0.1162(2) 0.0159(11) Uani 0.50 d PG A 1
C52 C -0.1630(3) -0.3293(4) 0.1735(2) 0.0224(9) Uani 0.50 d PG A 1
H52 H -0.0676 -0.2959 0.1717 0.027 Uiso 0.50 calc PR A 1
C53 C -0.2045(4) -0.3701(4) 0.2334(2) 0.0262(9) Uani 0.50 d PG A 1
H53 H -0.1374 -0.3646 0.2726 0.031 Uiso 0.50 calc PR A 1
C54 C -0.3441(4) -0.4190(5) 0.2360(2) 0.0251(11) Uani 0.50 d PG A 1
H54 H -0.3725 -0.4469 0.2770 0.030 Uiso 0.50 calc PR A 1
C55 C -0.4422(3) -0.4270(4) 0.1787(2) 0.0280(10) Uani 0.50 d PG A 1
H55 H -0.5377 -0.4604 0.1805 0.034 Uiso 0.50 calc PR A 1
C56 C -0.4008(4) -0.3862(4) 0.1188(2) 0.0236(9) Uani 0.50 d PG A 1
H56 H -0.4679 -0.3917 0.0796 0.028 Uiso 0.50 calc PR A 1
C51X C -0.2752(5) -0.3690(4) 0.1042(2) 0.0159(11) Uani 0.50 d PG A 2
C52X C -0.2254(4) -0.4578(4) 0.1197(2) 0.0224(9) Uani 0.50 d PG A 2
H52X H -0.1705 -0.4931 0.0875 0.027 Uiso 0.50 calc PR A 2
C53X C -0.2561(5) -0.4950(4) 0.1822(2) 0.0262(9) Uani 0.50 d PG A 2
H53X H -0.2221 -0.5557 0.1927 0.031 Uiso 0.50 calc PR A 2
C54X C -0.3364(5) -0.4434(4) 0.2292(2) 0.0251(11) Uani 0.50 d PG A 2
H54X H -0.3574 -0.4689 0.2719 0.030 Uiso 0.50 calc PR A 2
C55X C -0.3862(5) -0.3546(4) 0.2138(2) 0.0280(10) Uani 0.50 d PG A 2
H55X H -0.4411 -0.3194 0.2460 0.034 Uiso 0.50 calc PR A 2
C56X C -0.3555(5) -0.3174(3) 0.1513(2) 0.0236(9) Uani 0.50 d PG A 2
H56X H -0.3895 -0.2567 0.1408 0.028 Uiso 0.50 calc PR A 2
C61 C -0.0470(3) -0.1812(3) 0.0604(2) 0.0173(7) Uani 0.50 d PG A 1
C62 C -0.0425(3) -0.0646(3) 0.0780(2) 0.0223(9) Uani 0.50 d PG A 1
H62 H -0.1261 -0.0415 0.0759 0.027 Uiso 0.50 calc PR A 1
C63 C 0.0841(4) 0.0184(3) 0.0988(3) 0.0266(10) Uani 0.50 d PG A 1
H63 H 0.0872 0.0981 0.1109 0.032 Uiso 0.50 calc PR A 1
C64 C 0.2064(3) -0.0153(3) 0.1020(3) 0.0298(11) Uani 0.50 d PG A 1
H64 H 0.2930 0.0414 0.1162 0.036 Uiso 0.50 calc PR A 1
C65 C 0.2019(3) -0.1319(4) 0.0844(3) 0.0265(10) Uani 0.50 d PG A 1
H65 H 0.2855 -0.1550 0.0866 0.032 Uiso 0.50 calc PR A 1
C66 C 0.0752(4) -0.2149(3) 0.0636(2) 0.0223(9) Uani 0.50 d PG A 1
H66 H 0.0722 -0.2946 0.0515 0.027 Uiso 0.50 calc PR A 1
C61X C -0.0574(2) -0.20015(19) 0.06382(8) 0.0173(7) Uani 0.50 d PG A 2
C62X C 0.0049(2) -0.1364(2) 0.01720(8) 0.0223(9) Uani 0.50 d PG A 2
H62X H -0.0401 -0.1477 -0.0305 0.027 Uiso 0.50 calc PR A 2
C63X C 0.1331(2) -0.0562(2) 0.04037(9) 0.0266(10) Uani 0.50 d PG A 2
H63X H 0.1757 -0.0127 0.0085 0.032 Uiso 0.50 calc PR A 2
C64X C 0.1989(2) -0.0397(2) 0.11015(10) 0.0298(11) Uani 0.50 d PG A 2
H64X H 0.2866 0.0152 0.1260 0.036 Uiso 0.50 calc PR A 2
C65X C 0.13658(19) -0.10339(18) 0.15677(9) 0.0265(10) Uani 0.50 d PG A 2
H65X H 0.1816 -0.0921 0.2045 0.032 Uiso 0.50 calc PR A 2
C66X C 0.0084(2) -0.18362(17) 0.13360(8) 0.0223(9) Uani 0.50 d PG A 2
H66X H -0.0342 -0.2272 0.1655 0.027 Uiso 0.50 calc PR A 2
O10 O -0.08376(17) 0.25088(15) 0.54315(8) 0.0315(6) Uani 1 d GD . .
H10A H -0.1610 0.2097 0.5169 0.041 Uiso 1 d GD . .
H10B H -0.0930 0.2304 0.5838 0.041 Uiso 1 d GD . .
O20 O 0.07654(19) -0.22260(17) 0.31887(10) 0.0422(7) Uani 1 d GD . .
H20C H 0.1367 -0.2067 0.3061 0.055 Uiso 1 d GD . .
H20D H 0.0530 -0.1670 0.3150 0.055 Uiso 1 d GD . .
O30 O -0.47321(18) 0.12707(18) 0.58012(9) 0.0466(7) Uani 1 d GD . .
H30A H -0.4379 0.1087 0.5327 0.061 Uiso 1 d GD . .
H30B H -0.5325 0.0483 0.5689 0.061 Uiso 1 d GD . .
O40 O -0.66125(14) -0.20009(19) 0.28273(11) 0.0351(10) Uani 0.833(9) d PGD . .
H40A H -0.6073 -0.1583 0.2631 0.046 Uiso 1 d GD . .
H40B H -0.6176 -0.1947 0.3226 0.046 Uiso 1 d GD . .
O40X O -0.59922(14) -0.15319(17) 0.33085(10) 0.041(6) Uani 0.167(9) d PG . .
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'
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 C2 91.78(13) . . ?
C3 Cr1 C4 90.16(14) . . ?
C2 Cr1 C4 90.61(12) . . ?
C3 Cr1 C6 92.15(14) . . ?
C2 Cr1 C6 92.43(12) . . ?
C4 Cr1 C6 176.13(12) . . ?
C3 Cr1 C1 88.69(12) . . ?
C2 Cr1 C1 175.63(12) . . ?
C4 Cr1 C1 93.73(11) . . ?
C6 Cr1 C1 83.22(11) . . ?
C3 Cr1 C5 176.36(14) . . ?
C2 Cr1 C5 89.95(12) . . ?
C4 Cr1 C5 86.62(12) . . ?
C6 Cr1 C5 90.98(13) . . ?
C1 Cr1 C5 89.84(11) . . ?
O7 Cr2 N11 91.25(10) . . ?
O7 Cr2 N22 88.37(9) . . ?
N11 Cr2 N22 85.81(10) . . ?
O7 Cr2 N1 178.77(10) . . ?
N11 Cr2 N1 88.37(10) . . ?
N22 Cr2 N1 90.43(10) . . ?
O7 Cr2 N18 91.61(10) . . ?
N11 Cr2 N18 176.89(10) . . ?
N22 Cr2 N18 95.48(10) . . ?
N1 Cr2 N18 88.79(10) . . ?
O7 Cr2 N15 94.45(10) . . ?
N11 Cr2 N15 93.99(10) . . ?
N22 Cr2 N15 177.18(10) . . ?
N1 Cr2 N15 86.75(10) . . ?
N18 Cr2 N15 84.58(10) . . ?
C1 N1 Cr2 160.3(2) . . ?
N1 C1 Cr1 166.9(2) . . ?
N2 C2 Cr1 177.8(3) . . ?
N3 C3 Cr1 177.7(4) . . ?
N4 C4 Cr1 176.8(3) . . ?
N5 C5 Cr1 177.3(3) . . ?
N6 C6 Cr1 173.5(3) . . ?
C24 N11 C12 113.7(2) . . ?
C24 N11 Cr2 105.89(18) . . ?
C12 N11 Cr2 115.51(19) . . ?
C14 N15 C16 113.1(2) . . ?
C14 N15 Cr2 116.27(19) . . ?
C16 N15 Cr2 106.26(19) . . ?
C19 N18 C17 113.4(2) . . ?
C19 N18 Cr2 116.98(19) . . ?
C17 N18 Cr2 107.62(19) . . ?
C21 N22 C23 113.0(2) . . ?
C21 N22 Cr2 116.93(18) . . ?
C23 N22 Cr2 105.85(18) . . ?
N11 C12 C13 111.3(2) . . ?
C14 C13 C12 116.0(3) . . ?
N15 C14 C13 112.0(3) . . ?
N15 C16 C17 108.5(3) . . ?
N18 C17 C16 108.2(2) . . ?
N18 C19 C20 111.9(2) . . ?
C21 C20 C19 115.9(3) . . ?
N22 C21 C20 112.4(2) . . ?
N22 C23 C24 107.9(2) . . ?
N11 C24 C23 108.5(2) . . ?
C61X P1 C31 106.8(2) . . ?
C61X P1 C41X 113.2(3) . . ?
C31 P1 C41X 110.0(3) . . ?
C61X P1 C51 101.85(15) . . ?
C31 P1 C51 114.6(3) . . ?
C41X P1 C51 110.2(3) . . ?
C61X P1 C41 115.3(3) . . ?
C31 P1 C41 112.8(3) . . ?
C41X P1 C41 5.0(5) . . ?
C51 P1 C41 105.2(3) . . ?
C61X P1 C51X 111.45(17) . . ?
C31 P1 C51X 103.4(3) . . ?
C41X P1 C51X 111.4(3) . . ?
C51 P1 C51X 12.4(2) . . ?
C41 P1 C51X 106.5(3) . . ?
C61X P1 C61 5.94(16) . . ?
C31 P1 C61 107.7(2) . . ?
C41X P1 C61 107.7(3) . . ?
C51 P1 C61 106.4(2) . . ?
C41 P1 C61 110.0(3) . . ?
C51X P1 C61 116.5(2) . . ?
C61X P1 C31X 109.81(18) . . ?
C31 P1 C31X 4.7(3) . . ?
C41X P1 C31X 105.3(3) . . ?
C51 P1 C31X 116.8(3) . . ?
C41 P1 C31X 108.1(3) . . ?
C51X P1 C31X 105.2(3) . . ?
C61 P1 C31X 110.3(2) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 119.9(4) . . ?
C36 C31 P1 119.8(4) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C32X C31X C36X 120.0 . . ?
C32X C31X P1 121.4(4) . . ?
C36X C31X P1 118.4(4) . . ?
C31X C32X C33X 120.0 . . ?
C32X C33X C34X 120.0 . . ?
C35X C34X C33X 120.0 . . ?
C36X C35X C34X 120.0 . . ?
C35X C36X C31X 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P1 122.0(4) . . ?
C46 C41 P1 117.3(4) . . ?
C43 C42 C41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C42X C41X C46X 120.0 . . ?
C42X C41X P1 114.8(4) . . ?
C46X C41X P1 125.2(4) . . ?
C43X C42X C41X 120.0 . . ?
C42X C43X C44X 120.0 . . ?
C43X C44X C45X 120.0 . . ?
C46X C45X C44X 120.0 . . ?
C45X C46X C41X 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P1 121.6(2) . . ?
C56 C51 P1 118.1(2) . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C51 120.0 . . ?
C52X C51X C56X 120.0 . . ?
C52X C51X P1 121.0(2) . . ?
C56X C51X P1 118.0(2) . . ?
C51X C52X C53X 120.0 . . ?
C52X C53X C54X 120.0 . . ?
C55X C54X C53X 120.0 . . ?
C56X C55X C54X 120.0 . . ?
C55X C56X C51X 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P1 123.7(2) . . ?
C66 C61 P1 116.3(2) . . ?
C63 C62 C61 120.0 . . ?
C64 C63 C62 120.0 . . ?
C65 C64 C63 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62X C61X C66X 120.0 . . ?
C62X C61X P1 119.22(7) . . ?
C66X C61X P1 120.76(8) . . ?
C61X C62X C63X 120.0 . . ?
C62X C63X C64X 120.0 . . ?
C65X C64X C63X 120.0 . . ?
C64X C65X C66X 120.0 . . ?
C65X C66X C61X 120.0 . . ?
O40 O40X O30 156.45(11) . 2_456 ?
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 2.057(3) . ?
Cr1 C2 2.065(3) . ?
Cr1 C4 2.067(3) . ?
Cr1 C6 2.082(3) . ?
Cr1 C1 2.083(3) . ?
Cr1 C5 2.086(3) . ?
Cr2 O7 1.902(2) . ?
Cr2 N11 2.053(2) . ?
Cr2 N22 2.056(2) . ?
Cr2 N1 2.058(2) . ?
Cr2 N18 2.065(3) . ?
Cr2 N15 2.078(3) . ?
N1 C1 1.155(4) . ?
N2 C2 1.151(4) . ?
C3 N3 1.150(5) . ?
C4 N4 1.153(4) . ?
C5 N5 1.153(4) . ?
C6 N6 1.153(4) . ?
N11 C24 1.484(4) . ?
N11 C12 1.485(4) . ?
N15 C14 1.487(4) . ?
N15 C16 1.488(4) . ?
N18 C19 1.480(4) . ?
N18 C17 1.486(4) . ?
N22 C21 1.481(4) . ?
N22 C23 1.489(4) . ?
C12 C13 1.525(4) . ?
C13 C14 1.524(5) . ?
C16 C17 1.518(5) . ?
C19 C20 1.528(5) . ?
C20 C21 1.528(4) . ?
C23 C24 1.518(4) . ?
P1 C61X 1.694(2) . ?
P1 C31 1.695(5) . ?
P1 C41X 1.791(5) . ?
P1 C51 1.794(3) . ?
P1 C41 1.798(5) . ?
P1 C51X 1.810(3) . ?
P1 C61 1.871(3) . ?
P1 C31X 1.884(5) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C31X C32X 1.3900 . ?
C31X C36X 1.3900 . ?
C32X C33X 1.3900 . ?
C33X C34X 1.3900 . ?
C34X C35X 1.3900 . ?
C35X C36X 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C41X C42X 1.3900 . ?
C41X C46X 1.3900 . ?
C42X C43X 1.3900 . ?
C43X C44X 1.3900 . ?
C44X C45X 1.3900 . ?
C45X C46X 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C51X C52X 1.3900 . ?
C51X C56X 1.3900 . ?
C52X C53X 1.3900 . ?
C53X C54X 1.3900 . ?
C54X C55X 1.3900 . ?
C55X C56X 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C61X C62X 1.3900 . ?
C61X C66X 1.3900 . ?
C62X C63X 1.3900 . ?
C63X C64X 1.3900 . ?
C64X C65X 1.3900 . ?
C65X C66X 1.3900 . ?
O30 O40X 1.723(4) 2_456 ?
O40 O40X 1.0330 . ?
O40X O30 1.723(4) 2_456 ?
