#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320734.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_4320734
loop_
_publ_author_name
'Alexandre E. Meier-Callahan'
'Angel J. Di Bilio'
'Liliya Simkhovich'
'Atif Mahammed'
'Israel Goldberg'
'Harry B. Gray'
'Zeev Gross'
_publ_section_title
;
 Chromium Corroles in Four Oxidation States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6788
_journal_page_last               6793
_journal_paper_doi               10.1021/ic010723z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '(C47 H18 Cr F15 N6) . 1.5(C6 H6)'
_chemical_formula_sum            'C56 H27 Cr F15 N6'
_chemical_formula_weight         1120.84
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.0000(18)
_cell_angle_beta                 98.191(2)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            8
_cell_length_a                   40.7050(5)
_cell_length_b                   8.7400(9)
_cell_length_c                   26.9990(17)
_cell_measurement_reflns_used    7986
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.35
_cell_volume                     9507.2(12)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 deg. Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1997
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7986
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.348
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         7986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2273
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0458P)²+87.5606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                3845
_reflns_number_total             7986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010723z.cif
_cod_data_source_block           tx31
_cod_database_code               4320734
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cr Cr 0.09630(3) 0.24582(14) 0.11185(4) 0.0246(3) Uani 1 1 d . . .
F1 F 0.10318(12) -0.1385(5) 0.26880(15) 0.0519(14) Uani 1 1 d . . .
F2 F 0.11380(12) -0.2229(6) 0.36525(15) 0.0523(13) Uani 1 1 d . . .
F3 F 0.12773(11) -0.0086(5) 0.43777(14) 0.0487(13) Uani 1 1 d . . .
F4 F 0.13136(12) 0.2914(5) 0.41306(15) 0.0531(14) Uani 1 1 d . . .
F5 F 0.11921(11) 0.3781(5) 0.31713(15) 0.0454(12) Uani 1 1 d . . .
F6 F 0.20962(15) 0.6014(6) 0.1557(2) 0.0798(19) Uani 1 1 d . . .
F7 F 0.27383(17) 0.6518(9) 0.1517(3) 0.147(4) Uani 1 1 d . . .
F8 F 0.30855(14) 0.4616(11) 0.0994(3) 0.177(5) Uani 1 1 d . . .
F9 F 0.27796(16) 0.2153(10) 0.0519(3) 0.136(3) Uani 1 1 d . . .
F10 F 0.21379(14) 0.1566(7) 0.05869(18) 0.0659(16) Uani 1 1 d . . .
F11 F 0.07041(10) 0.6292(5) -0.04139(14) 0.0351(11) Uani 1 1 d . . .
F12 F 0.05021(10) 0.7240(5) -0.13512(15) 0.0446(12) Uani 1 1 d . . .
F13 F 0.02808(12) 0.5186(6) -0.20790(15) 0.0571(14) Uani 1 1 d . . .
F14 F 0.02685(12) 0.2143(6) -0.18544(15) 0.0595(15) Uani 1 1 d . . .
F15 F 0.04773(12) 0.1180(5) -0.09191(15) 0.0468(13) Uani 1 1 d . . .
C1 C 0.03577(18) 0.1444(8) 0.1391(3) 0.0245(18) Uani 1 1 d . . .
C2 C 0.0189(2) 0.1088(9) 0.1804(3) 0.037(2) Uani 1 1 d . . .
H2 H -0.0042 0.0913 0.1793 0.045 Uiso 1 1 calc R . .
C3 C 0.04252(19) 0.1047(8) 0.2223(3) 0.033(2) Uani 1 1 d . . .
H3 H 0.0385 0.0809 0.2553 0.039 Uiso 1 1 calc R . .
C4 C 0.07383(19) 0.1418(8) 0.2082(2) 0.0272(19) Uani 1 1 d . . .
C5 C 0.1060(2) 0.1682(8) 0.2352(2) 0.0281(19) Uani 1 1 d . . .
C6 C 0.13379(18) 0.2254(8) 0.2154(2) 0.0274(18) Uani 1 1 d . . .
C7 C 0.16750(18) 0.2419(9) 0.2390(3) 0.036(2) Uani 1 1 d . . .
H7 H 0.1754 0.2214 0.2732 0.044 Uiso 1 1 calc R . .
C8 C 0.18627(19) 0.2918(9) 0.2043(3) 0.037(2) Uani 1 1 d . . .
H8 H 0.2094 0.3128 0.2101 0.044 Uiso 1 1 calc R . .
C9 C 0.16474(19) 0.3071(8) 0.1574(3) 0.0305(19) Uani 1 1 d . . .
C10 C 0.17334(18) 0.3451(8) 0.1091(3) 0.0284(19) Uani 1 1 d . . .
C11 C 0.15223(18) 0.3531(8) 0.0633(3) 0.0256(18) Uani 1 1 d . . .
C12 C 0.16009(19) 0.3938(8) 0.0149(3) 0.0275(18) Uani 1 1 d . . .
H12 H 0.1815 0.4182 0.0072 0.033 Uiso 1 1 calc R . .
C13 C 0.13153(18) 0.3917(8) -0.0180(3) 0.0255(18) Uani 1 1 d . . .
H13 H 0.1295 0.4172 -0.0525 0.031 Uiso 1 1 calc R . .
C14 C 0.10499(18) 0.3441(8) 0.0084(3) 0.0250(18) Uani 1 1 d . . .
C15 C 0.07138(18) 0.3203(8) -0.0104(2) 0.0257(18) Uani 1 1 d . . .
C16 C 0.04692(17) 0.2593(8) 0.0172(2) 0.0236(17) Uani 1 1 d . . .
C17 C 0.01189(17) 0.2407(9) 0.0057(3) 0.0325(19) Uani 1 1 d . . .
H17 H -0.0013 0.2612 -0.0256 0.039 Uiso 1 1 calc R . .
C18 C 0.00072(19) 0.1874(8) 0.0483(3) 0.035(2) Uani 1 1 d . . .
H18 H -0.0217 0.1633 0.0514 0.041 Uiso 1 1 calc R . .
C19 C 0.02773(18) 0.1746(8) 0.0861(3) 0.0255(18) Uani 1 1 d . . .
N21 N 0.06866(14) 0.1622(6) 0.1576(2) 0.0243(15) Uani 1 1 d . . .
N22 N 0.13335(13) 0.2675(7) 0.16535(19) 0.0248(14) Uani 1 1 d . . .
N23 N 0.11890(14) 0.3246(6) 0.0581(2) 0.0219(14) Uani 1 1 d . . .
N24 N 0.05605(13) 0.2168(6) 0.06586(18) 0.0199(14) Uani 1 1 d . . .
C25 C 0.11095(18) 0.1231(9) 0.2890(3) 0.0284(19) Uani 1 1 d . . .
C26 C 0.1094(2) -0.0284(10) 0.3039(3) 0.037(2) Uani 1 1 d . . .
C27 C 0.11507(19) -0.0740(10) 0.3532(3) 0.034(2) Uani 1 1 d . . .
C28 C 0.12208(19) 0.0343(10) 0.3892(3) 0.034(2) Uani 1 1 d . . .
C29 C 0.12432(19) 0.1841(10) 0.3769(3) 0.035(2) Uani 1 1 d . . .
C30 C 0.11846(19) 0.2281(9) 0.3277(3) 0.033(2) Uani 1 1 d . . .
C31 C 0.2258(2) 0.5017(12) 0.1297(4) 0.060(3) Uani 1 1 d . . .
C32 C 0.2591(3) 0.5267(17) 0.1270(6) 0.096(5) Uani 1 1 d . . .
C33 C 0.2768(3) 0.436(3) 0.1021(7) 0.122(8) Uani 1 1 d . . .
C34 C 0.2609(3) 0.310(2) 0.0779(5) 0.092(5) Uani 1 1 d . . .
C35 C 0.2277(2) 0.2830(13) 0.0817(3) 0.054(3) Uani 1 1 d . . .
C36 C 0.2092(2) 0.3765(10) 0.1076(3) 0.034(2) Uani 1 1 d . . .
C37 C 0.05966(17) 0.3695(8) -0.0631(2) 0.0241(18) Uani 1 1 d . . .
C38 C 0.05969(18) 0.5218(9) -0.0762(3) 0.0277(19) Uani 1 1 d . . .
C39 C 0.0492(2) 0.5732(9) -0.1239(3) 0.033(2) Uani 1 1 d . . .
C40 C 0.03823(19) 0.4707(11) -0.1609(3) 0.039(2) Uani 1 1 d . . .
C41 C 0.0370(2) 0.3189(10) -0.1493(3) 0.040(2) Uani 1 1 d . . .
C42 C 0.04784(18) 0.2699(10) -0.1014(3) 0.0322(19) Uani 1 1 d . . .
N43 N 0.11427(14) 0.0260(6) 0.0978(2) 0.0250(15) Uani 1 1 d . . .
C44 C 0.12738(18) -0.0675(9) 0.1353(3) 0.030(2) Uani 1 1 d . . .
H44 H 0.1264 -0.0357 0.1687 0.036 Uiso 1 1 calc R . .
C45 C 0.14205(19) -0.2053(9) 0.1282(3) 0.035(2) Uani 1 1 d . . .
H45 H 0.1515 -0.2651 0.1560 0.042 Uiso 1 1 calc R . .
C46 C 0.14281(19) -0.2555(9) 0.0800(3) 0.037(2) Uani 1 1 d . . .
H46 H 0.1531 -0.3497 0.0738 0.044 Uiso 1 1 calc R . .
C47 C 0.1283(2) -0.1661(9) 0.0411(3) 0.039(2) Uani 1 1 d . . .
H47 H 0.1279 -0.1993 0.0075 0.047 Uiso 1 1 calc R . .
C48 C 0.11434(18) -0.0277(8) 0.0510(3) 0.0299(19) Uani 1 1 d . . .
H48 H 0.1043 0.0324 0.0237 0.036 Uiso 1 1 calc R . .
N49 N 0.07874(14) 0.4674(7) 0.1278(2) 0.0277(15) Uani 1 1 d . . .
C50 C 0.06994(18) 0.5711(9) 0.0917(3) 0.0301(19) Uani 1 1 d . . .
H50 H 0.0726 0.5457 0.0583 0.036 Uiso 1 1 calc R . .
C51 C 0.05710(18) 0.7148(9) 0.1011(3) 0.033(2) Uani 1 1 d . . .
H51 H 0.0516 0.7862 0.0747 0.039 Uiso 1 1 calc R . .
C52 C 0.05259(18) 0.7512(10) 0.1493(3) 0.039(2) Uani 1 1 d . . .
H52 H 0.0438 0.8476 0.1569 0.047 Uiso 1 1 calc R . .
C53 C 0.0612(2) 0.6441(10) 0.1861(3) 0.045(2) Uani 1 1 d . . .
H53 H 0.0579 0.6650 0.2196 0.054 Uiso 1 1 calc R . .
C54 C 0.0746(2) 0.5064(9) 0.1743(3) 0.036(2) Uani 1 1 d . . .
H54 H 0.0812 0.4357 0.2006 0.043 Uiso 1 1 calc R . .
C55 C 0.2177(4) -0.276(2) -0.0190(11) 0.129(8) Uani 1 1 d . . .
H55 H 0.1952 -0.2913 -0.0329 0.155 Uiso 1 1 calc R . .
C56 C 0.2258(7) -0.178(2) 0.0174(10) 0.132(8) Uani 1 1 d . . .
H56 H 0.2087 -0.1267 0.0314 0.159 Uiso 1 1 calc R . .
C57 C 0.2580(9) -0.149(2) 0.0359(9) 0.184(9) Uani 1 1 d . . .
H57 H 0.2631 -0.0732 0.0611 0.221 Uiso 1 1 calc R . .
C58 C 0.3148(4) 0.2495(15) 0.2237(5) 0.190(10) Uani 1 1 d G . .
H58 H 0.3303 0.3238 0.2383 0.228 Uiso 1 1 calc R . .
C59 C 0.3243(3) 0.1434(19) 0.1900(6) 0.178(10) Uani 1 1 d G . .
H59 H 0.3462 0.1451 0.1817 0.214 Uiso 1 1 calc R . .
C60 C 0.3017(5) 0.0346(14) 0.1686(4) 0.178(9) Uani 1 1 d G . .
H60 H 0.3082 -0.0379 0.1456 0.214 Uiso 1 1 calc R . .
C61 C 0.2697(4) 0.0320(17) 0.1807(5) 0.266(17) Uani 1 1 d G . .
H61 H 0.2542 -0.0423 0.1661 0.320 Uiso 1 1 calc R . .
C62 C 0.2602(3) 0.138(2) 0.2143(6) 0.32(3) Uani 1 1 d G . .
H62 H 0.2383 0.1364 0.2226 0.389 Uiso 1 1 calc R . .
C63 C 0.2828(5) 0.2469(18) 0.2358(4) 0.29(2) Uani 1 1 d G . .
H63 H 0.2763 0.3194 0.2588 0.354 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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'
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
N24 Cr N21 81.0(2) . . ?
N24 Cr N22 172.2(2) . . ?
N21 Cr N22 91.3(2) . . ?
N24 Cr N23 90.8(2) . . ?
N21 Cr N23 171.8(2) . . ?
N22 Cr N23 96.9(2) . . ?
N24 Cr N43 92.8(2) . . ?
N21 Cr N43 91.1(2) . . ?
N22 Cr N43 88.3(2) . . ?
N23 Cr N43 88.6(2) . . ?
N24 Cr N49 88.3(2) . . ?
N21 Cr N49 88.4(2) . . ?
N22 Cr N49 90.5(2) . . ?
N23 Cr N49 92.1(2) . . ?
N43 Cr N49 178.6(2) . . ?
N21 C1 C2 107.1(6) . . ?
N21 C1 C19 114.4(6) . . ?
C2 C1 C19 138.4(7) . . ?
C3 C2 C1 106.9(7) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 108.8(6) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
N21 C4 C3 106.4(6) . . ?
N21 C4 C5 119.4(6) . . ?
C3 C4 C5 134.0(6) . . ?
C6 C5 C4 126.2(6) . . ?
C6 C5 C25 117.5(7) . . ?
C4 C5 C25 116.3(6) . . ?
N22 C6 C5 124.1(6) . . ?
N22 C6 C7 106.4(6) . . ?
C5 C6 C7 129.3(7) . . ?
C8 C7 C6 108.7(6) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
C7 C8 C9 107.7(7) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N22 C9 C10 123.6(7) . . ?
N22 C9 C8 107.6(6) . . ?
C10 C9 C8 128.6(7) . . ?
C11 C10 C9 127.9(7) . . ?
C11 C10 C36 116.4(6) . . ?
C9 C10 C36 115.7(6) . . ?
N23 C11 C10 123.8(6) . . ?
N23 C11 C12 107.4(6) . . ?
C10 C11 C12 128.8(7) . . ?
C13 C12 C11 108.1(6) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 C14 108.2(6) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
N23 C14 C15 124.8(6) . . ?
N23 C14 C13 106.4(6) . . ?
C15 C14 C13 128.8(6) . . ?
C14 C15 C16 125.7(6) . . ?
C14 C15 C37 117.5(6) . . ?
C16 C15 C37 116.8(6) . . ?
N24 C16 C17 107.8(6) . . ?
N24 C16 C15 119.2(6) . . ?
C17 C16 C15 132.9(6) . . ?
C18 C17 C16 107.2(6) . . ?
C18 C17 H17 126.4 . . ?
C16 C17 H17 126.4 . . ?
C17 C18 C19 108.6(7) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 H18 125.7 . . ?
N24 C19 C18 107.5(6) . . ?
N24 C19 C1 110.7(6) . . ?
C18 C19 C1 141.6(7) . . ?
C4 N21 C1 110.8(6) . . ?
C4 N21 Cr 132.1(5) . . ?
C1 N21 Cr 116.0(4) . . ?
C9 N22 C6 109.5(6) . . ?
C9 N22 Cr 123.4(5) . . ?
C6 N22 Cr 126.5(5) . . ?
C11 N23 C14 109.8(6) . . ?
C11 N23 Cr 123.6(4) . . ?
C14 N23 Cr 126.2(5) . . ?
C16 N24 C19 108.9(5) . . ?
C16 N24 Cr 132.4(5) . . ?
C19 N24 Cr 117.2(4) . . ?
C26 C25 C30 115.2(7) . . ?
C26 C25 C5 122.0(7) . . ?
C30 C25 C5 122.8(7) . . ?
F1 C26 C27 117.5(7) . . ?
F1 C26 C25 119.2(7) . . ?
C27 C26 C25 123.2(7) . . ?
F2 C27 C28 121.0(7) . . ?
F2 C27 C26 120.4(7) . . ?
C28 C27 C26 118.6(8) . . ?
F3 C28 C29 119.7(7) . . ?
F3 C28 C27 119.3(8) . . ?
C29 C28 C27 120.9(7) . . ?
F4 C29 C28 120.5(7) . . ?
F4 C29 C30 119.6(8) . . ?
C28 C29 C30 119.9(7) . . ?
F5 C30 C29 118.3(7) . . ?
F5 C30 C25 119.5(6) . . ?
C29 C30 C25 122.1(7) . . ?
F6 C31 C36 119.5(9) . . ?
F6 C31 C32 118.7(12) . . ?
C36 C31 C32 121.8(12) . . ?
C33 C32 F7 119.7(15) . . ?
C33 C32 C31 122.7(15) . . ?
F7 C32 C31 117.5(16) . . ?
C32 C33 F8 122(2) . . ?
C32 C33 C34 117.8(13) . . ?
F8 C33 C34 120(2) . . ?
F9 C34 C35 121.1(16) . . ?
F9 C34 C33 119.7(14) . . ?
C35 C34 C33 119.3(14) . . ?
F10 C35 C36 119.8(8) . . ?
F10 C35 C34 116.9(11) . . ?
C36 C35 C34 123.3(12) . . ?
C35 C36 C31 115.1(9) . . ?
C35 C36 C10 121.0(8) . . ?
C31 C36 C10 123.8(8) . . ?
C38 C37 C42 115.5(7) . . ?
C38 C37 C15 120.6(6) . . ?
C42 C37 C15 124.0(7) . . ?
F11 C38 C39 116.7(7) . . ?
F11 C38 C37 120.3(6) . . ?
C39 C38 C37 123.0(7) . . ?
F12 C39 C40 119.5(7) . . ?
F12 C39 C38 120.9(7) . . ?
C40 C39 C38 119.7(7) . . ?
F13 C40 C41 120.1(8) . . ?
F13 C40 C39 120.6(8) . . ?
C41 C40 C39 119.2(7) . . ?
F14 C41 C40 120.5(7) . . ?
F14 C41 C42 119.3(8) . . ?
C40 C41 C42 120.1(7) . . ?
F15 C42 C41 118.4(7) . . ?
F15 C42 C37 119.1(6) . . ?
C41 C42 C37 122.5(8) . . ?
C48 N43 C44 116.0(6) . . ?
C48 N43 Cr 122.2(5) . . ?
C44 N43 Cr 121.7(5) . . ?
N43 C44 C45 124.0(7) . . ?
N43 C44 H44 118.0 . . ?
C45 C44 H44 118.0 . . ?
C44 C45 C46 118.8(7) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C47 C46 C45 118.4(8) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 119.7(7) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
N43 C48 C47 123.0(7) . . ?
N43 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C54 N49 C50 117.0(6) . . ?
C54 N49 Cr 120.9(5) . . ?
C50 N49 Cr 122.0(5) . . ?
N49 C50 C51 122.9(7) . . ?
N49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C52 C51 C50 118.8(7) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C53 C52 C51 118.1(8) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C52 C53 C54 119.8(8) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
N49 C54 C53 123.3(7) . . ?
N49 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C57 117.6(17) . 7_545 ?
C56 C55 H55 121.2 . . ?
C57 C55 H55 121.2 7_545 . ?
C55 C56 C57 121.8(17) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C55 C57 C56 120.5(19) 7_545 . ?
C55 C57 H57 119.8 7_545 . ?
C56 C57 H57 119.8 . . ?
C59 C58 C63 120.0 . . ?
C59 C58 H58 120.0 . . ?
C63 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
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
Cr N24 1.926(5) . ?
Cr N21 1.929(6) . ?
Cr N22 1.943(5) . ?
Cr N23 1.952(5) . ?
Cr N43 2.109(6) . ?
Cr N49 2.129(6) . ?
F1 C26 1.350(8) . ?
F2 C27 1.344(9) . ?
F3 C28 1.352(7) . ?
F4 C29 1.354(8) . ?
F5 C30 1.343(8) . ?
F6 C31 1.350(11) . ?
F7 C32 1.373(15) . ?
F8 C33 1.326(14) . ?
F9 C34 1.341(15) . ?
F10 C35 1.352(11) . ?
F11 C38 1.355(8) . ?
F12 C39 1.354(8) . ?
F13 C40 1.345(8) . ?
F14 C41 1.359(8) . ?
F15 C42 1.352(9) . ?
C1 N21 1.370(8) . ?
C1 C2 1.426(9) . ?
C1 C19 1.444(9) . ?
C2 C3 1.377(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(10) . ?
C3 H3 0.9500 . ?
C4 N21 1.363(8) . ?
C4 C5 1.426(10) . ?
C5 C6 1.409(10) . ?
C5 C25 1.489(9) . ?
C6 N22 1.397(8) . ?
C6 C7 1.436(10) . ?
C7 C8 1.361(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(10) . ?
C8 H8 0.9500 . ?
C9 N22 1.370(9) . ?
C9 C10 1.437(10) . ?
C10 C11 1.404(9) . ?
C10 C36 1.493(10) . ?
C11 N23 1.367(8) . ?
C11 C12 1.433(9) . ?
C12 C13 1.360(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.438(9) . ?
C13 H13 0.9500 . ?
C14 N23 1.390(8) . ?
C14 C15 1.405(9) . ?
C15 C16 1.428(9) . ?
C15 C37 1.500(9) . ?
C16 N24 1.366(8) . ?
C16 C17 1.425(9) . ?
C17 C18 1.377(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(10) . ?
C18 H18 0.9500 . ?
C19 N24 1.395(8) . ?
C25 C26 1.388(10) . ?
C25 C30 1.392(10) . ?
C26 C27 1.378(10) . ?
C27 C28 1.357(10) . ?
C28 C29 1.356(11) . ?
C29 C30 1.372(10) . ?
C31 C36 1.376(12) . ?
C31 C32 1.384(15) . ?
C32 C33 1.32(2) . ?
C33 C34 1.39(2) . ?
C34 C35 1.390(14) . ?
C35 C36 1.368(12) . ?
C37 C38 1.376(10) . ?
C37 C42 1.385(10) . ?
C38 C39 1.375(9) . ?
C39 C40 1.368(11) . ?
C40 C41 1.365(11) . ?
C41 C42 1.373(10) . ?
N43 C48 1.347(8) . ?
N43 C44 1.351(8) . ?
C44 C45 1.370(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.373(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N49 C54 1.335(8) . ?
N49 C50 1.342(9) . ?
C50 C51 1.398(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.373(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.31(2) . ?
C55 C57 1.32(2) 7_545 ?
C55 H55 0.9500 . ?
C56 C57 1.36(2) . ?
C56 H56 0.9500 . ?
C57 C55 1.32(2) 7_545 ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
