#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100773.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_1100773
loop_
_publ_author_name
'Nicola Y. Edwards'
'Rebecca A. Eikey'
'Megan I. Loring'
'Mahdi M. Abu-Omar'
_publ_section_title
;

High-Valent Imido Complexes of Manganese and Chromium Corroles

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3700
_journal_page_last               3708
_journal_paper_doi               10.1021/ic0484506
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C46 H19 Cr F15 N5, C7 H8 '
_chemical_formula_sum            'C53 H27 Cr F15 N5'
_chemical_formula_weight         1070.80
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 99.792(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9131(12)
_cell_length_b                   12.6146(10)
_cell_length_c                   24.0113(19)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.21
_cell_volume                     4451.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28739
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+3.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                6523
_reflns_number_total             10704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484506si20041104_031204.cif
_cod_data_source_block           abu402sm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               1100773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cr1 Cr 0.49631(3) 0.30256(3) 0.635739(17) 0.01638(10) Uani 1 1 d . . .
F1 F 0.74871(13) 0.02480(14) 0.71195(8) 0.0465(5) Uani 1 1 d . . .
F2 F 0.89073(13) -0.05692(16) 0.78446(10) 0.0649(7) Uani 1 1 d . . .
F3 F 0.93506(12) 0.02287(17) 0.88961(10) 0.0717(8) Uani 1 1 d . . .
F4 F 0.83044(17) 0.17599(17) 0.92556(9) 0.0774(8) Uani 1 1 d . . .
F5 F 0.68893(14) 0.25756(14) 0.85367(7) 0.0496(5) Uani 1 1 d . . .
F6 F 0.64989(11) 0.71469(12) 0.65103(7) 0.0300(4) Uani 1 1 d . . .
F7 F 0.78124(12) 0.85191(12) 0.63496(7) 0.0382(4) Uani 1 1 d . . .
F8 F 0.91438(11) 0.79127(14) 0.57763(8) 0.0431(5) Uani 1 1 d . . .
F9 F 0.91241(10) 0.59284(14) 0.53315(7) 0.0362(4) Uani 1 1 d . . .
F10 F 0.78065(10) 0.45559(12) 0.54731(7) 0.0298(4) Uani 1 1 d . . .
F11 F 0.19632(11) 0.24237(14) 0.75563(7) 0.0389(4) Uani 1 1 d . . .
F12 F 0.05471(12) 0.12302(17) 0.77424(8) 0.0548(5) Uani 1 1 d . . .
F13 F 0.01750(12) -0.06281(16) 0.71753(9) 0.0552(6) Uani 1 1 d . . .
F14 F 0.12255(12) -0.12819(14) 0.64332(8) 0.0477(5) Uani 1 1 d . . .
F15 F 0.26600(11) -0.01049(13) 0.62569(8) 0.0378(4) Uani 1 1 d . . .
N1 N 0.48189(14) 0.21018(16) 0.69900(8) 0.0181(4) Uani 1 1 d . . .
N2 N 0.61843(14) 0.34404(16) 0.67045(8) 0.0181(4) Uani 1 1 d . . .
N3 N 0.48709(14) 0.44340(16) 0.60253(9) 0.0186(4) Uani 1 1 d . . .
N4 N 0.36810(14) 0.33237(16) 0.63046(9) 0.0197(5) Uani 1 1 d . . .
N5 N 0.50539(13) 0.22535(15) 0.58226(9) 0.0177(4) Uani 1 1 d . . .
C1 C 0.40255(17) 0.15912(19) 0.70770(10) 0.0187(5) Uani 1 1 d . . .
C2 C 0.42680(18) 0.0806(2) 0.75088(11) 0.0219(6) Uani 1 1 d . . .
H2 H 0.3859 0.0339 0.7650 0.026 Uiso 1 1 calc R . .
C3 C 0.51806(18) 0.0846(2) 0.76809(11) 0.0224(6) Uani 1 1 d . . .
H3 H 0.5526 0.0417 0.7965 0.027 Uiso 1 1 calc R . .
C4 C 0.55289(17) 0.16505(19) 0.73584(10) 0.0183(5) Uani 1 1 d . . .
C5 C 0.64314(17) 0.19804(19) 0.73945(10) 0.0189(5) Uani 1 1 d . . .
C6 C 0.67443(16) 0.28104(19) 0.70924(10) 0.0184(5) Uani 1 1 d . . .
C7 C 0.76593(17) 0.3180(2) 0.71340(11) 0.0221(6) Uani 1 1 d . . .
H7 H 0.8179 0.2894 0.7370 0.026 Uiso 1 1 calc R . .
C8 C 0.76536(17) 0.4017(2) 0.67752(11) 0.0209(5) Uani 1 1 d . . .
H8 H 0.8170 0.4415 0.6716 0.025 Uiso 1 1 calc R . .
C9 C 0.67399(17) 0.41941(19) 0.65035(10) 0.0188(5) Uani 1 1 d . . .
C10 C 0.64190(17) 0.50142(19) 0.61254(11) 0.0195(5) Uani 1 1 d . . .
C11 C 0.54991(18) 0.51527(19) 0.59059(11) 0.0205(5) Uani 1 1 d . . .
C12 C 0.50162(18) 0.5982(2) 0.55759(11) 0.0247(6) Uani 1 1 d . . .
H12 H 0.5280 0.6584 0.5430 0.030 Uiso 1 1 calc R . .
C13 C 0.41058(19) 0.5753(2) 0.55070(11) 0.0264(6) Uani 1 1 d . . .
H13 H 0.3625 0.6167 0.5306 0.032 Uiso 1 1 calc R . .
C14 C 0.40157(17) 0.47815(19) 0.57919(11) 0.0206(5) Uani 1 1 d . . .
C15 C 0.33271(17) 0.41151(19) 0.59361(11) 0.0201(5) Uani 1 1 d . . .
C16 C 0.23702(18) 0.3993(2) 0.58173(11) 0.0237(6) Uani 1 1 d . . .
H16 H 0.1954 0.4431 0.5576 0.028 Uiso 1 1 calc R . .
C17 C 0.21526(17) 0.3125(2) 0.61140(11) 0.0228(6) Uani 1 1 d . . .
H17 H 0.1558 0.2853 0.6113 0.027 Uiso 1 1 calc R . .
C18 C 0.29779(17) 0.27046(19) 0.64229(11) 0.0190(5) Uani 1 1 d . . .
C19 C 0.31529(17) 0.18534(19) 0.67955(10) 0.0197(5) Uani 1 1 d . . .
C20 C 0.71501(17) 0.1441(2) 0.78062(11) 0.0208(5) Uani 1 1 d . . .
C21 C 0.76767(19) 0.0631(2) 0.76465(12) 0.0291(6) Uani 1 1 d . . .
C22 C 0.8412(2) 0.0216(2) 0.80074(16) 0.0397(8) Uani 1 1 d . . .
C23 C 0.8631(2) 0.0618(3) 0.85388(16) 0.0437(9) Uani 1 1 d . . .
C24 C 0.8112(2) 0.1396(3) 0.87266(13) 0.0426(9) Uani 1 1 d . . .
C25 C 0.7376(2) 0.1800(2) 0.83556(12) 0.0313(7) Uani 1 1 d . . .
C26 C 0.71042(17) 0.5800(2) 0.60014(11) 0.0218(6) Uani 1 1 d . . .
C27 C 0.71289(18) 0.6832(2) 0.62083(11) 0.0242(6) Uani 1 1 d . . .
C28 C 0.78051(19) 0.7538(2) 0.61345(12) 0.0278(6) Uani 1 1 d . . .
C29 C 0.84801(19) 0.7233(2) 0.58453(13) 0.0319(7) Uani 1 1 d . . .
C30 C 0.84703(18) 0.6229(2) 0.56209(12) 0.0281(6) Uani 1 1 d . . .
C31 C 0.77893(18) 0.5532(2) 0.56984(11) 0.0240(6) Uani 1 1 d . . .
C32 C 0.23635(17) 0.1202(2) 0.69027(11) 0.0212(5) Uani 1 1 d . . .
C33 C 0.17990(18) 0.1511(2) 0.72756(11) 0.0269(6) Uani 1 1 d . . .
C34 C 0.10644(19) 0.0906(3) 0.73690(13) 0.0347(7) Uani 1 1 d . . .
C35 C 0.08741(19) -0.0029(2) 0.70814(14) 0.0356(7) Uani 1 1 d . . .
C36 C 0.14114(19) -0.0359(2) 0.67056(13) 0.0323(7) Uani 1 1 d . . .
C37 C 0.21472(18) 0.0249(2) 0.66254(12) 0.0276(6) Uani 1 1 d . . .
C38 C 0.50842(16) 0.17675(18) 0.53170(10) 0.0168(5) Uani 1 1 d . . .
C39 C 0.59275(17) 0.16888(18) 0.51211(11) 0.0186(5) Uani 1 1 d . . .
C40 C 0.59155(18) 0.12975(19) 0.45817(11) 0.0218(6) Uani 1 1 d . . .
H40 H 0.6471 0.1257 0.4439 0.026 Uiso 1 1 calc R . .
C41 C 0.51120(18) 0.09593(19) 0.42390(11) 0.0219(6) Uani 1 1 d . . .
C42 C 0.43041(18) 0.09981(19) 0.44576(11) 0.0212(6) Uani 1 1 d . . .
H42 H 0.3762 0.0738 0.4234 0.025 Uiso 1 1 calc R . .
C43 C 0.42615(17) 0.14005(19) 0.49868(10) 0.0185(5) Uani 1 1 d . . .
C44 C 0.33818(17) 0.1476(2) 0.52061(11) 0.0250(6) Uani 1 1 d . . .
H44A H 0.3215 0.2224 0.5234 0.038 Uiso 1 1 calc R . .
H44B H 0.3451 0.1148 0.5581 0.038 Uiso 1 1 calc R . .
H44C H 0.2904 0.1108 0.4947 0.038 Uiso 1 1 calc R . .
C45 C 0.5111(2) 0.0566(2) 0.36498(12) 0.0303(6) Uani 1 1 d . . .
H45A H 0.5296 -0.0180 0.3663 0.045 Uiso 1 1 calc R . .
H45B H 0.5539 0.0986 0.3473 0.045 Uiso 1 1 calc R . .
H45C H 0.4498 0.0635 0.3428 0.045 Uiso 1 1 calc R . .
C46 C 0.67910(17) 0.2043(2) 0.54941(11) 0.0248(6) Uani 1 1 d . . .
H46A H 0.7295 0.2015 0.5281 0.037 Uiso 1 1 calc R . .
H46B H 0.6922 0.1573 0.5823 0.037 Uiso 1 1 calc R . .
H46C H 0.6717 0.2771 0.5621 0.037 Uiso 1 1 calc R . .
C1S C 0.0541(2) 0.7101(3) 0.96481(18) 0.0542(11) Uani 1 1 d . . .
H1S H 0.0450 0.7291 1.0017 0.065 Uiso 1 1 calc R . .
C2S C 0.0343(2) 0.7820(3) 0.9222(2) 0.0640(13) Uani 1 1 d . . .
H2S H 0.0119 0.8502 0.9296 0.077 Uiso 1 1 calc R . .
C3S C 0.0466(2) 0.7555(3) 0.8687(2) 0.0633(12) Uani 1 1 d . . .
H3S H 0.0328 0.8055 0.8388 0.076 Uiso 1 1 calc R . .
C4S C 0.0791(2) 0.6560(3) 0.85795(17) 0.0504(9) Uani 1 1 d . . .
H4S H 0.0879 0.6375 0.8209 0.060 Uiso 1 1 calc R . .
C5S C 0.0988(2) 0.5840(3) 0.90166(16) 0.0426(8) Uani 1 1 d . . .
H5S H 0.1205 0.5155 0.8944 0.051 Uiso 1 1 calc R . .
C6S C 0.0872(2) 0.6105(3) 0.95594(15) 0.0424(8) Uani 1 1 d . . .
C7S C 0.1139(3) 0.5340(4) 1.00397(17) 0.0674(12) Uani 1 1 d . . .
H7S1 H 0.1018 0.4613 0.9903 0.101 Uiso 1 1 calc R . .
H7S2 H 0.0783 0.5488 1.0339 0.101 Uiso 1 1 calc R . .
H7S3 H 0.1788 0.5419 1.0191 0.101 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'
N N 0.0061 0.0033 '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'
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
N5 Cr1 N4 106.12(10) . . ?
N5 Cr1 N2 107.50(9) . . ?
N4 Cr1 N2 145.24(9) . . ?
N5 Cr1 N3 103.40(9) . . ?
N4 Cr1 N3 78.16(9) . . ?
N2 Cr1 N3 85.73(8) . . ?
N5 Cr1 N1 106.85(9) . . ?
N4 Cr1 N1 85.90(9) . . ?
N2 Cr1 N1 92.65(8) . . ?
N3 Cr1 N1 148.71(9) . . ?
C4 N1 C1 106.9(2) . . ?
C4 N1 Cr1 124.71(17) . . ?
C1 N1 Cr1 126.89(16) . . ?
C6 N2 C9 107.2(2) . . ?
C6 N2 Cr1 123.12(16) . . ?
C9 N2 Cr1 127.02(16) . . ?
C11 N3 C14 108.9(2) . . ?
C11 N3 Cr1 133.51(17) . . ?
C14 N3 Cr1 117.07(16) . . ?
C18 N4 C15 108.8(2) . . ?
C18 N4 Cr1 131.06(17) . . ?
C15 N4 Cr1 116.74(17) . . ?
C38 N5 Cr1 169.59(18) . . ?
N1 C1 C19 124.2(2) . . ?
N1 C1 C2 108.1(2) . . ?
C19 C1 C2 127.7(2) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 107.5(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C5 122.8(2) . . ?
N1 C4 C3 109.3(2) . . ?
C5 C4 C3 127.9(2) . . ?
C4 C5 C6 126.4(2) . . ?
C4 C5 C20 118.8(2) . . ?
C6 C5 C20 114.8(2) . . ?
N2 C6 C5 124.1(2) . . ?
N2 C6 C7 108.5(2) . . ?
C5 C6 C7 127.4(2) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 108.3(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C10 124.5(2) . . ?
N2 C9 C8 108.2(2) . . ?
C10 C9 C8 127.2(2) . . ?
C11 C10 C9 122.8(2) . . ?
C11 C10 C26 120.4(2) . . ?
C9 C10 C26 116.7(2) . . ?
N3 C11 C10 120.2(2) . . ?
N3 C11 C12 107.6(2) . . ?
C10 C11 C12 132.2(2) . . ?
C13 C12 C11 107.9(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
C12 C13 C14 107.2(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C15 111.9(2) . . ?
N3 C14 C13 108.3(2) . . ?
C15 C14 C13 139.7(2) . . ?
N4 C15 C16 108.3(2) . . ?
N4 C15 C14 111.9(2) . . ?
C16 C15 C14 139.8(2) . . ?
C17 C16 C15 107.5(2) . . ?
C17 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
C16 C17 C18 107.9(2) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 H17 126.1 . . ?
N4 C18 C19 120.3(2) . . ?
N4 C18 C17 107.6(2) . . ?
C19 C18 C17 132.1(2) . . ?
C18 C19 C1 123.3(2) . . ?
C18 C19 C32 117.9(2) . . ?
C1 C19 C32 118.8(2) . . ?
C25 C20 C21 116.7(2) . . ?
C25 C20 C5 121.0(2) . . ?
C21 C20 C5 122.1(2) . . ?
F1 C21 C22 118.3(3) . . ?
F1 C21 C20 119.4(2) . . ?
C22 C21 C20 122.3(3) . . ?
F2 C22 C23 119.7(3) . . ?
F2 C22 C21 121.2(3) . . ?
C23 C22 C21 119.1(3) . . ?
F3 C23 C22 120.0(3) . . ?
F3 C23 C24 119.0(3) . . ?
C22 C23 C24 121.0(3) . . ?
F4 C24 C23 121.1(3) . . ?
F4 C24 C25 120.2(3) . . ?
C23 C24 C25 118.7(3) . . ?
F5 C25 C20 119.6(2) . . ?
F5 C25 C24 118.3(3) . . ?
C20 C25 C24 122.1(3) . . ?
C27 C26 C31 115.8(2) . . ?
C27 C26 C10 121.9(2) . . ?
C31 C26 C10 122.2(2) . . ?
F6 C27 C28 118.2(2) . . ?
F6 C27 C26 119.4(2) . . ?
C28 C27 C26 122.3(3) . . ?
F7 C28 C29 119.7(2) . . ?
F7 C28 C27 120.3(3) . . ?
C29 C28 C27 119.9(3) . . ?
F8 C29 C28 120.2(3) . . ?
F8 C29 C30 120.0(3) . . ?
C28 C29 C30 119.8(3) . . ?
F9 C30 C29 120.1(3) . . ?
F9 C30 C31 120.4(3) . . ?
C29 C30 C31 119.5(3) . . ?
F10 C31 C30 117.6(2) . . ?
F10 C31 C26 119.8(2) . . ?
C30 C31 C26 122.6(2) . . ?
C33 C32 C37 116.0(2) . . ?
C33 C32 C19 122.7(2) . . ?
C37 C32 C19 121.4(2) . . ?
F11 C33 C34 118.4(3) . . ?
F11 C33 C32 119.3(2) . . ?
C34 C33 C32 122.3(3) . . ?
F12 C34 C35 120.3(3) . . ?
F12 C34 C33 120.1(3) . . ?
C35 C34 C33 119.6(3) . . ?
F13 C35 C36 120.0(3) . . ?
F13 C35 C34 120.1(3) . . ?
C36 C35 C34 119.9(3) . . ?
F14 C36 C35 119.3(3) . . ?
F14 C36 C37 121.2(3) . . ?
C35 C36 C37 119.4(3) . . ?
F15 C37 C36 117.7(3) . . ?
F15 C37 C32 119.6(2) . . ?
C36 C37 C32 122.8(3) . . ?
N5 C38 C39 119.4(2) . . ?
N5 C38 C43 119.1(2) . . ?
C39 C38 C43 121.5(2) . . ?
C40 C39 C38 117.7(2) . . ?
C40 C39 C46 122.4(2) . . ?
C38 C39 C46 119.9(2) . . ?
C39 C40 C41 122.2(2) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 C45 120.3(2) . . ?
C40 C41 C45 121.2(2) . . ?
C43 C42 C41 122.5(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C38 117.6(2) . . ?
C42 C43 C44 121.8(2) . . ?
C38 C43 C44 120.5(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2S C1S C6S 121.9(4) . . ?
C2S C1S H1S 119.0 . . ?
C6S C1S H1S 119.0 . . ?
C1S C2S C3S 119.7(4) . . ?
C1S C2S H2S 120.1 . . ?
C3S C2S H2S 120.1 . . ?
C2S C3S C4S 120.1(4) . . ?
C2S C3S H3S 119.9 . . ?
C4S C3S H3S 119.9 . . ?
C5S C4S C3S 119.3(4) . . ?
C5S C4S H4S 120.3 . . ?
C3S C4S H4S 120.3 . . ?
C4S C5S C6S 120.8(3) . . ?
C4S C5S H5S 119.6 . . ?
C6S C5S H5S 119.6 . . ?
C1S C6S C5S 118.1(4) . . ?
C1S C6S C7S 121.4(4) . . ?
C5S C6S C7S 120.5(3) . . ?
C6S C7S H7S1 109.5 . . ?
C6S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C6S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
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 N5 1.635(2) . ?
Cr1 N4 1.932(2) . ?
Cr1 N2 1.941(2) . ?
Cr1 N3 1.943(2) . ?
Cr1 N1 1.955(2) . ?
F1 C21 1.339(3) . ?
F2 C22 1.333(4) . ?
F3 C23 1.347(3) . ?
F4 C24 1.335(4) . ?
F5 C25 1.334(3) . ?
F6 C27 1.341(3) . ?
F7 C28 1.340(3) . ?
F8 C29 1.341(3) . ?
F9 C30 1.344(3) . ?
F10 C31 1.347(3) . ?
F11 C33 1.335(3) . ?
F12 C34 1.342(3) . ?
F13 C35 1.337(3) . ?
F14 C36 1.341(3) . ?
F15 C37 1.340(3) . ?
N1 C4 1.382(3) . ?
N1 C1 1.394(3) . ?
N2 C6 1.390(3) . ?
N2 C9 1.400(3) . ?
N3 C11 1.369(3) . ?
N3 C14 1.375(3) . ?
N4 C18 1.375(3) . ?
N4 C15 1.378(3) . ?
N5 C38 1.368(3) . ?
C1 C19 1.400(3) . ?
C1 C2 1.435(3) . ?
C2 C3 1.354(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.427(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.398(3) . ?
C5 C20 1.493(3) . ?
C6 C7 1.430(3) . ?
C7 C8 1.362(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(3) . ?
C10 C11 1.394(4) . ?
C10 C26 1.489(3) . ?
C11 C12 1.430(3) . ?
C12 C13 1.370(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.421(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(4) . ?
C15 C16 1.415(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.427(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C32 1.494(3) . ?
C20 C25 1.381(4) . ?
C20 C21 1.382(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.360(5) . ?
C23 C24 1.373(5) . ?
C24 C25 1.387(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.393(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.372(4) . ?
C29 C30 1.375(4) . ?
C30 C31 1.379(4) . ?
C32 C33 1.385(4) . ?
C32 C37 1.386(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.373(4) . ?
C35 C36 1.369(4) . ?
C36 C37 1.379(4) . ?
C38 C39 1.419(3) . ?
C38 C43 1.420(3) . ?
C39 C40 1.383(3) . ?
C39 C46 1.506(3) . ?
C40 C41 1.400(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C45 1.499(4) . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.498(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1S C2S 1.361(6) . ?
C1S C6S 1.379(5) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.371(6) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.386(5) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.381(5) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.384(5) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.505(5) . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Cr1 N1 C4 85.3(2) . . . . ?
N4 Cr1 N1 C4 -169.1(2) . . . . ?
N2 Cr1 N1 C4 -23.9(2) . . . . ?
N3 Cr1 N1 C4 -110.0(2) . . . . ?
N5 Cr1 N1 C1 -79.0(2) . . . . ?
N4 Cr1 N1 C1 26.6(2) . . . . ?
N2 Cr1 N1 C1 171.8(2) . . . . ?
N3 Cr1 N1 C1 85.7(3) . . . . ?
N5 Cr1 N2 C6 -82.9(2) . . . . ?
N4 Cr1 N2 C6 112.4(2) . . . . ?
N3 Cr1 N2 C6 174.4(2) . . . . ?
N1 Cr1 N2 C6 25.7(2) . . . . ?
N5 Cr1 N2 C9 76.3(2) . . . . ?
N4 Cr1 N2 C9 -88.5(2) . . . . ?
N3 Cr1 N2 C9 -26.4(2) . . . . ?
N1 Cr1 N2 C9 -175.1(2) . . . . ?
N5 Cr1 N3 C11 -83.4(2) . . . . ?
N4 Cr1 N3 C11 172.6(2) . . . . ?
N2 Cr1 N3 C11 23.5(2) . . . . ?
N1 Cr1 N3 C11 111.6(3) . . . . ?
N5 Cr1 N3 C14 87.31(19) . . . . ?
N4 Cr1 N3 C14 -16.68(18) . . . . ?
N2 Cr1 N3 C14 -165.71(19) . . . . ?
N1 Cr1 N3 C14 -77.6(2) . . . . ?
N5 Cr1 N4 C18 74.8(2) . . . . ?
N2 Cr1 N4 C18 -120.4(2) . . . . ?
N3 Cr1 N4 C18 175.5(2) . . . . ?
N1 Cr1 N4 C18 -31.6(2) . . . . ?
N5 Cr1 N4 C15 -81.70(19) . . . . ?
N2 Cr1 N4 C15 83.2(2) . . . . ?
N3 Cr1 N4 C15 19.02(17) . . . . ?
N1 Cr1 N4 C15 171.94(18) . . . . ?
N4 Cr1 N5 C38 69.0(10) . . . . ?
N2 Cr1 N5 C38 -102.1(10) . . . . ?
N3 Cr1 N5 C38 -12.4(10) . . . . ?
N1 Cr1 N5 C38 159.5(10) . . . . ?
C4 N1 C1 C19 177.6(2) . . . . ?
Cr1 N1 C1 C19 -15.8(3) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
Cr1 N1 C1 C2 166.29(17) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C19 C1 C2 C3 -177.4(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 N1 C4 C5 -179.0(2) . . . . ?
Cr1 N1 C4 C5 14.1(3) . . . . ?
C1 N1 C4 C3 0.1(3) . . . . ?
Cr1 N1 C4 C3 -166.90(17) . . . . ?
C2 C3 C4 N1 0.2(3) . . . . ?
C2 C3 C4 C5 179.2(2) . . . . ?
N1 C4 C5 C6 2.5(4) . . . . ?
C3 C4 C5 C6 -176.4(3) . . . . ?
N1 C4 C5 C20 -180.0(2) . . . . ?
C3 C4 C5 C20 1.2(4) . . . . ?
C9 N2 C6 C5 178.5(2) . . . . ?
Cr1 N2 C6 C5 -18.8(3) . . . . ?
C9 N2 C6 C7 0.2(3) . . . . ?
Cr1 N2 C6 C7 162.91(17) . . . . ?
C4 C5 C6 N2 0.2(4) . . . . ?
C20 C5 C6 N2 -177.5(2) . . . . ?
C4 C5 C6 C7 178.1(2) . . . . ?
C20 C5 C6 C7 0.4(4) . . . . ?
N2 C6 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C8 -178.5(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 N2 C9 C10 -176.4(2) . . . . ?
Cr1 N2 C9 C10 21.7(3) . . . . ?
C6 N2 C9 C8 0.0(3) . . . . ?
Cr1 N2 C9 C8 -161.87(17) . . . . ?
C7 C8 C9 N2 -0.1(3) . . . . ?
C7 C8 C9 C10 176.1(2) . . . . ?
N2 C9 C10 C11 -0.6(4) . . . . ?
C8 C9 C10 C11 -176.3(2) . . . . ?
N2 C9 C10 C26 174.5(2) . . . . ?
C8 C9 C10 C26 -1.2(4) . . . . ?
C14 N3 C11 C10 176.2(2) . . . . ?
Cr1 N3 C11 C10 -12.5(4) . . . . ?
C14 N3 C11 C12 -0.8(3) . . . . ?
Cr1 N3 C11 C12 170.47(18) . . . . ?
C9 C10 C11 N3 -4.5(4) . . . . ?
C26 C10 C11 N3 -179.4(2) . . . . ?
C9 C10 C11 C12 171.6(3) . . . . ?
C26 C10 C11 C12 -3.3(4) . . . . ?
N3 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C13 -175.9(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C11 N3 C14 C15 -175.5(2) . . . . ?
Cr1 N3 C14 C15 11.6(3) . . . . ?
C11 N3 C14 C13 0.8(3) . . . . ?
Cr1 N3 C14 C13 -172.17(17) . . . . ?
C12 C13 C14 N3 -0.4(3) . . . . ?
C12 C13 C14 C15 174.2(3) . . . . ?
C18 N4 C15 C16 0.0(3) . . . . ?
Cr1 N4 C15 C16 161.43(17) . . . . ?
C18 N4 C15 C14 -179.6(2) . . . . ?
Cr1 N4 C15 C14 -18.1(3) . . . . ?
N3 C14 C15 N4 4.0(3) . . . . ?
C13 C14 C15 N4 -170.5(3) . . . . ?
N3 C14 C15 C16 -175.4(3) . . . . ?
C13 C14 C15 C16 10.2(6) . . . . ?
N4 C15 C16 C17 -0.2(3) . . . . ?
C14 C15 C16 C17 179.2(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C15 N4 C18 C19 -178.9(2) . . . . ?
Cr1 N4 C18 C19 23.2(4) . . . . ?
C15 N4 C18 C17 0.2(3) . . . . ?
Cr1 N4 C18 C17 -157.65(18) . . . . ?
C16 C17 C18 N4 -0.3(3) . . . . ?
C16 C17 C18 C19 178.7(3) . . . . ?
N4 C18 C19 C1 1.5(4) . . . . ?
C17 C18 C19 C1 -177.4(3) . . . . ?
N4 C18 C19 C32 -179.3(2) . . . . ?
C17 C18 C19 C32 1.8(4) . . . . ?
N1 C1 C19 C18 -4.4(4) . . . . ?
C2 C1 C19 C18 173.1(2) . . . . ?
N1 C1 C19 C32 176.4(2) . . . . ?
C2 C1 C19 C32 -6.1(4) . . . . ?
C4 C5 C20 C25 -88.9(3) . . . . ?
C6 C5 C20 C25 88.9(3) . . . . ?
C4 C5 C20 C21 97.3(3) . . . . ?
C6 C5 C20 C21 -84.9(3) . . . . ?
C25 C20 C21 F1 179.7(2) . . . . ?
C5 C20 C21 F1 -6.2(4) . . . . ?
C25 C20 C21 C22 -2.0(4) . . . . ?
C5 C20 C21 C22 172.1(3) . . . . ?
F1 C21 C22 F2 -2.1(4) . . . . ?
C20 C21 C22 F2 179.6(3) . . . . ?
F1 C21 C22 C23 178.0(3) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
F2 C22 C23 F3 0.6(4) . . . . ?
C21 C22 C23 F3 -179.5(3) . . . . ?
F2 C22 C23 C24 -177.2(3) . . . . ?
C21 C22 C23 C24 2.7(5) . . . . ?
F3 C23 C24 F4 -0.6(5) . . . . ?
C22 C23 C24 F4 177.2(3) . . . . ?
F3 C23 C24 C25 179.5(3) . . . . ?
C22 C23 C24 C25 -2.7(5) . . . . ?
C21 C20 C25 F5 -179.5(3) . . . . ?
C5 C20 C25 F5 6.3(4) . . . . ?
C21 C20 C25 C24 2.0(4) . . . . ?
C5 C20 C25 C24 -172.2(3) . . . . ?
F4 C24 C25 F5 1.9(4) . . . . ?
C23 C24 C25 F5 -178.2(3) . . . . ?
F4 C24 C25 C20 -179.6(3) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C11 C10 C26 C27 67.1(3) . . . . ?
C9 C10 C26 C27 -108.1(3) . . . . ?
C11 C10 C26 C31 -116.5(3) . . . . ?
C9 C10 C26 C31 68.3(3) . . . . ?
C31 C26 C27 F6 -179.2(2) . . . . ?
C10 C26 C27 F6 -2.6(4) . . . . ?
C31 C26 C27 C28 -2.0(4) . . . . ?
C10 C26 C27 C28 174.6(2) . . . . ?
F6 C27 C28 F7 -1.6(4) . . . . ?
C26 C27 C28 F7 -178.8(2) . . . . ?
F6 C27 C28 C29 177.7(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
F7 C28 C29 F8 -0.2(4) . . . . ?
C27 C28 C29 F8 -179.4(2) . . . . ?
F7 C28 C29 C30 -179.5(2) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
F8 C29 C30 F9 -0.1(4) . . . . ?
C28 C29 C30 F9 179.3(2) . . . . ?
F8 C29 C30 C31 179.4(2) . . . . ?
C28 C29 C30 C31 -1.2(4) . . . . ?
F9 C30 C31 F10 -0.3(4) . . . . ?
C29 C30 C31 F10 -179.8(2) . . . . ?
F9 C30 C31 C26 179.1(2) . . . . ?
C29 C30 C31 C26 -0.5(4) . . . . ?
C27 C26 C31 F10 -178.7(2) . . . . ?
C10 C26 C31 F10 4.7(4) . . . . ?
C27 C26 C31 C30 2.0(4) . . . . ?
C10 C26 C31 C30 -174.6(2) . . . . ?
C18 C19 C32 C33 -80.5(3) . . . . ?
C1 C19 C32 C33 98.7(3) . . . . ?
C18 C19 C32 C37 98.7(3) . . . . ?
C1 C19 C32 C37 -82.1(3) . . . . ?
C37 C32 C33 F11 -179.7(2) . . . . ?
C19 C32 C33 F11 -0.5(4) . . . . ?
C37 C32 C33 C34 0.3(4) . . . . ?
C19 C32 C33 C34 179.5(3) . . . . ?
F11 C33 C34 F12 -1.3(4) . . . . ?
C32 C33 C34 F12 178.8(2) . . . . ?
F11 C33 C34 C35 179.3(3) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
F12 C34 C35 F13 -0.5(4) . . . . ?
C33 C34 C35 F13 178.9(3) . . . . ?
F12 C34 C35 C36 -179.3(3) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
F13 C35 C36 F14 0.3(4) . . . . ?
C34 C35 C36 F14 179.1(3) . . . . ?
F13 C35 C36 C37 -178.0(3) . . . . ?
C34 C35 C36 C37 0.8(5) . . . . ?
F14 C36 C37 F15 1.3(4) . . . . ?
C35 C36 C37 F15 179.6(3) . . . . ?
F14 C36 C37 C32 -179.5(3) . . . . ?
C35 C36 C37 C32 -1.2(4) . . . . ?
C33 C32 C37 F15 179.9(2) . . . . ?
C19 C32 C37 F15 0.7(4) . . . . ?
C33 C32 C37 C36 0.7(4) . . . . ?
C19 C32 C37 C36 -178.5(3) . . . . ?
Cr1 N5 C38 C39 95.8(10) . . . . ?
Cr1 N5 C38 C43 -81.1(10) . . . . ?
N5 C38 C39 C40 -173.1(2) . . . . ?
C43 C38 C39 C40 3.7(3) . . . . ?
N5 C38 C39 C46 5.9(3) . . . . ?
C43 C38 C39 C46 -177.3(2) . . . . ?
C38 C39 C40 C41 -1.7(4) . . . . ?
C46 C39 C40 C41 179.3(2) . . . . ?
C39 C40 C41 C42 -1.5(4) . . . . ?
C39 C40 C41 C45 178.3(2) . . . . ?
C40 C41 C42 C43 3.0(4) . . . . ?
C45 C41 C42 C43 -176.8(2) . . . . ?
C41 C42 C43 C38 -1.1(4) . . . . ?
C41 C42 C43 C44 177.5(2) . . . . ?
N5 C38 C43 C42 174.5(2) . . . . ?
C39 C38 C43 C42 -2.3(3) . . . . ?
N5 C38 C43 C44 -4.2(3) . . . . ?
C39 C38 C43 C44 179.0(2) . . . . ?
C6S C1S C2S C3S 0.4(5) . . . . ?
C1S C2S C3S C4S 0.0(5) . . . . ?
C2S C3S C4S C5S 0.1(5) . . . . ?
C3S C4S C5S C6S -0.7(5) . . . . ?
C2S C1S C6S C5S -0.9(5) . . . . ?
C2S C1S C6S C7S 176.5(3) . . . . ?
C4S C5S C6S C1S 1.0(5) . . . . ?
C4S C5S C6S C7S -176.4(3) . . . . ?
