#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/42/4334245.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_4334245
loop_
_publ_author_name
'Biswajit Mondal'
'Kushal Sengupta'
'Atanu Rana'
'Atif Mahammed'
'Mark Botoshansky'
'Somdatta Ghosh Dey'
'Zeev Gross'
'Abhishek Dey'
_publ_section_title
;
 Cobalt Corrole Catalyst for Efficient Hydrogen Evolution Reaction from
 H2O under Ambient Conditions: Reactivity, Spectroscopy, and Density
 Functional Theory Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3381
_journal_page_last               3387
_journal_paper_doi               10.1021/ic4000473
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C52.5 H13 Co F23 N6'
_chemical_formula_weight         1223.62
_chemical_name_common            'Grosss-41 (Atif)'
_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                90.00
_cell_angle_beta                 92.246(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.763(2)
_cell_length_b                   19.7464(9)
_cell_length_c                   26.072(1)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.46
_cell_volume                     18912.1(15)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Mercury  2.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX2 DUO'
_diffrn_measurement_method       'ω scan'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32722
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.40
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       cubic
_exptl_crystal_F_000             9664
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1447
_refine_ls_number_reflns         16910
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1810P)²+13.3411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2301
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                10922
_reflns_number_total             16910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4000473_si_002.cif
_cod_data_source_block           Gross-41
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C52.50 H13 Co F23 N6'
_cod_database_code               4334245
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
Co1 Co 0.103706(16) 0.73496(4) 0.07090(2) 0.0517(2) Uani 1 1 d .
N21 N 0.14047(10) 0.7698(2) 0.11476(15) 0.0535(10) Uani 1 1 d .
N22 N 0.06737(10) 0.7668(2) 0.11487(16) 0.0564(10) Uani 1 1 d .
N23 N 0.07095(11) 0.6953(2) 0.02150(15) 0.0578(11) Uani 1 1 d .
N24 N 0.14378(10) 0.7101(2) 0.03265(15) 0.0566(10) Uani 1 1 d .
N1 N 0.10583(11) 0.6467(2) 0.10884(16) 0.0597(11) Uani 1 1 d .
N2 N 0.09997(10) 0.8230(2) 0.03252(16) 0.0560(10) Uani 1 1 d .
F1 F 0.23493(7) 0.7911(2) 0.13749(13) 0.0820(10) Uani 1 1 d .
F2 F 0.18945(9) 0.8448(2) 0.21900(13) 0.0856(11) Uani 1 1 d .
F3 F 0.03255(9) 0.8461(2) 0.22470(13) 0.0894(11) Uani 1 1 d .
F4 F -0.02272(8) 0.8063(2) 0.14755(14) 0.0975(13) Uani 1 1 d .
F5 F -0.01567(9) 0.6671(2) -0.03883(13) 0.0987(13) Uani 1 1 d .
F6 F 0.04446(10) 0.6045(2) -0.09125(13) 0.0941(12) Uani 1 1 d .
F7 F 0.19951(9) 0.63210(19) -0.05699(12) 0.0814(10) Uani 1 1 d .
F8 F 0.23908(8) 0.69968(19) 0.02988(13) 0.0792(10) Uani 1 1 d .
F9 F 0.11575(15) 0.9545(2) 0.1870(2) 0.1315(17) Uani 1 1 d .
F10 F 0.1146(2) 1.0306(3) 0.2715(3) 0.202(3) Uani 1 1 d .
F11 F 0.10659(17) 0.9725(4) 0.3636(2) 0.194(3) Uani 1 1 d .
F12 F 0.09967(12) 0.8371(4) 0.37058(16) 0.173(3) Uani 1 1 d .
F13 F 0.10026(13) 0.7592(3) 0.28475(17) 0.1131(15) Uani 1 1 d .
F14 F -0.01327(19) 0.8580(4) 0.0112(3) 0.187(3) Uani 1 1 d .
F15 F -0.0847(2) 0.8792(4) -0.0111(3) 0.224(4) Uani 1 1 d .
F16 F -0.13399(12) 0.7825(4) 0.0120(2) 0.191(3) Uani 1 1 d .
F17 F -0.11228(16) 0.6734(4) 0.0609(4) 0.227(4) Uani 1 1 d .
F18 F -0.04147(14) 0.6529(3) 0.0837(3) 0.177(3) Uani 1 1 d .
F19 F 0.11370(13) 0.6970(2) -0.13673(15) 0.0996(12) Uani 1 1 d .
F20 F 0.12032(12) 0.6204(3) -0.22174(13) 0.1121(14) Uani 1 1 d .
F21 F 0.13319(18) 0.4874(3) -0.21299(19) 0.152(2) Uani 1 1 d .
F22 F 0.1423(4) 0.4326(3) -0.1187(3) 0.294(6) Uani 1 1 d .
F23 F 0.1334(3) 0.5078(3) -0.03448(19) 0.222(4) Uani 1 1 d .
C1 C 0.17551(12) 0.7614(3) 0.0998(2) 0.0541(12) Uani 1 1 d .
C2 C 0.19879(13) 0.7894(3) 0.1386(2) 0.0593(13) Uani 1 1 d .
C3 C 0.17738(15) 0.8141(3) 0.1758(2) 0.0644(14) Uani 1 1 d .
C4 C 0.14011(13) 0.8010(3) 0.16159(19) 0.0536(12) Uani 1 1 d .
C5 C 0.10738(14) 0.8145(3) 0.18482(19) 0.0567(12) Uani 1 1 d .
C6 C 0.07341(13) 0.7981(3) 0.16178(19) 0.0570(12) Uani 1 1 d .
C7 C 0.03852(15) 0.8162(3) 0.1799(2) 0.0675(15) Uani 1 1 d .
C8 C 0.01331(15) 0.7988(3) 0.1446(2) 0.0732(16) Uani 1 1 d .
C9 C 0.03112(13) 0.7665(3) 0.1022(2) 0.0628(14) Uani 1 1 d .
C10 C 0.01476(14) 0.7406(3) 0.0582(2) 0.0606(13) Uani 1 1 d .
C11 C 0.03380(13) 0.7042(3) 0.0210(2) 0.0609(13) Uani 1 1 d .
C12 C 0.01958(14) 0.6701(4) -0.0236(2) 0.0732(17) Uani 1 1 d .
C13 C 0.04731(16) 0.6416(3) -0.0485(2) 0.0688(15) Uani 1 1 d .
C14 C 0.08066(14) 0.6581(3) -0.02071(19) 0.0603(13) Uani 1 1 d .
C15 C 0.11622(14) 0.6452(3) -0.03694(19) 0.0579(13) Uani 1 1 d .
C16 C 0.14633(14) 0.6712(3) -0.00995(18) 0.0570(12) Uani 1 1 d .
C17 C 0.18474(14) 0.6643(3) -0.0172(2) 0.0632(14) Uani 1 1 d .
C18 C 0.20371(13) 0.6969(3) 0.0212(2) 0.0599(13) Uani 1 1 d .
C19 C 0.17706(13) 0.7261(3) 0.05301(19) 0.0529(12) Uani 1 1 d .
C20 C 0.10841(13) 0.8537(3) 0.2339(2) 0.0622(14) Uani 1 1 d .
C21 C 0.11244(18) 0.9244(4) 0.2328(3) 0.089(2) Uani 1 1 d .
C22 C 0.1111(2) 0.9634(5) 0.2751(5) 0.128(4) Uani 1 1 d .
C23 C 0.1075(2) 0.9364(8) 0.3198(4) 0.126(4) Uani 1 1 d .
C24 C 0.10384(17) 0.8645(6) 0.3268(2) 0.103(3) Uani 1 1 d .
C25 C 0.10501(16) 0.8246(4) 0.2811(2) 0.0821(19) Uani 1 1 d .
C26 C -0.02504(15) 0.7510(4) 0.0472(2) 0.0761(18) Uani 1 1 d .
C27 C -0.0370(2) 0.8110(5) 0.0215(3) 0.098(2) Uani 1 1 d .
C28 C -0.0733(3) 0.8216(6) 0.0103(3) 0.126(3) Uani 1 1 d .
C29 C -0.0979(2) 0.7738(7) 0.0224(4) 0.117(3) Uani 1 1 d .
C30 C -0.0885(2) 0.7174(6) 0.0476(4) 0.118(3) Uani 1 1 d .
C31 C -0.05116(19) 0.7081(5) 0.0583(3) 0.105(3) Uani 1 1 d .
C32 C 0.12153(15) 0.6035(3) -0.08316(19) 0.0603(13) Uani 1 1 d .
C33 C 0.11893(13) 0.6305(3) -0.13231(19) 0.0575(13) Uani 1 1 d .
C34 C 0.12233(16) 0.5924(4) -0.1753(2) 0.0744(17) Uani 1 1 d .
C35 C 0.1291(2) 0.5244(4) -0.1705(3) 0.097(2) Uani 1 1 d .
C36 C 0.1337(4) 0.4968(4) -0.1239(4) 0.151(4) Uani 1 1 d .
C37 C 0.1296(3) 0.5367(4) -0.0802(3) 0.106(3) Uani 1 1 d .
C38 C 0.0759(2) 0.6162(5) 0.1243(3) 0.119(3) Uani 1 1 d .
H38 H 0.0537 0.6373 0.1171 0.143 Uiso 1 1 d R
C39 C 0.0758(3) 0.5560(6) 0.1510(4) 0.150(4) Uani 1 1 d .
H39 H 0.0541 0.5367 0.1609 0.180 Uiso 1 1 d R
C40 C 0.1073(3) 0.5247(5) 0.1620(3) 0.112(3) Uani 1 1 d .
H40 H 0.1085 0.4858 0.1820 0.135 Uiso 1 1 d R
C41 C 0.1373(3) 0.5523(5) 0.1440(5) 0.146(4) Uani 1 1 d .
H41 H 0.1595 0.5300 0.1486 0.175 Uiso 1 1 d R
C42 C 0.1358(2) 0.6119(4) 0.1187(4) 0.118(3) Uani 1 1 d .
H42 H 0.1575 0.6295 0.1072 0.142 Uiso 1 1 d R
C43 C 0.09560(15) 0.8242(3) -0.0189(2) 0.0655(14) Uani 1 1 d .
H43 H 0.0962 0.7837 -0.0371 0.079 Uiso 1 1 d R
C44 C 0.09036(19) 0.8844(4) -0.0453(2) 0.0845(19) Uani 1 1 d .
H44 H 0.0873 0.8836 -0.0808 0.101 Uiso 1 1 d R
C45 C 0.08971(19) 0.9437(4) -0.0200(3) 0.0871(19) Uani 1 1 d .
H45 H 0.0861 0.9843 -0.0375 0.105 Uiso 1 1 d R
C46 C 0.09472(18) 0.9426(3) 0.0329(3) 0.0815(17) Uani 1 1 d .
H46 H 0.0948 0.9827 0.0516 0.098 Uiso 1 1 d R
C47 C 0.09923(16) 0.8817(3) 0.0574(2) 0.0672(14) Uani 1 1 d .
H47 H 0.1020 0.8813 0.0930 0.081 Uiso 1 1 d R
Co1A Co 0.194798(15) 0.25743(3) 0.18770(2) 0.03667(18) Uani 1 1 d .
N21A N 0.23593(9) 0.27724(18) 0.15072(13) 0.0418(8) Uani 1 1 d .
N22A N 0.16426(9) 0.30478(18) 0.13896(13) 0.0397(8) Uani 1 1 d .
N23A N 0.15651(9) 0.23058(17) 0.23078(12) 0.0365(8) Uani 1 1 d .
N24A N 0.22947(9) 0.21378(18) 0.23077(13) 0.0397(8) Uani 1 1 d .
N1A N 0.18755(9) 0.17155(18) 0.14741(13) 0.0412(8) Uani 1 1 d .
N2A N 0.20311(9) 0.34264(18) 0.22827(13) 0.0399(8) Uani 1 1 d .
F1A F 0.33083(8) 0.26005(18) 0.14290(13) 0.0757(9) Uani 1 1 d .
F2A F 0.29546(7) 0.33958(15) 0.05893(11) 0.0610(7) Uani 1 1 d .
F3A F 0.14371(8) 0.40597(19) 0.02930(12) 0.0798(10) Uani 1 1 d .
F4A F 0.08023(8) 0.3629(2) 0.08463(13) 0.0844(11) Uani 1 1 d .
F5A F 0.06411(7) 0.20478(17) 0.26004(11) 0.0668(8) Uani 1 1 d .
F6A F 0.11603(7) 0.14771(15) 0.33498(10) 0.0583(7) Uani 1 1 d .
F7A F 0.27287(8) 0.12294(17) 0.33205(11) 0.0718(9) Uani 1 1 d .
F8A F 0.32187(7) 0.17196(19) 0.25359(13) 0.0773(9) Uani 1 1 d .
F9A F 0.20953(15) 0.29720(18) -0.02145(14) 0.1123(16) Uani 1 1 d .
F10A F 0.22328(16) 0.3762(2) -0.10352(13) 0.1260(18) Uani 1 1 d .
F11A F 0.24045(11) 0.50735(19) -0.08974(14) 0.0964(12) Uani 1 1 d .
F12A F 0.24571(11) 0.55956(18) 0.00661(15) 0.0994(13) Uani 1 1 d .
F13A F 0.23032(11) 0.48231(16) 0.08736(12) 0.0838(10) Uani 1 1 d .
F14A F 0.05555(12) 0.3732(3) 0.20769(18) 0.1230(17) Uani 1 1 d .
F15A F -0.01681(13) 0.3602(4) 0.19331(19) 0.185(3) Uani 1 1 d .
F16A F -0.04499(10) 0.2541(4) 0.1391(2) 0.170(3) Uani 1 1 d .
F17A F -0.00064(17) 0.1621(3) 0.0999(3) 0.201(3) Uani 1 1 d .
F18A F 0.07197(14) 0.1722(2) 0.1182(2) 0.143(2) Uani 1 1 d .
F19A F 0.18726(10) 0.21952(16) 0.39895(12) 0.0745(9) Uani 1 1 d .
F20A F 0.18095(10) 0.1388(2) 0.48182(12) 0.0911(11) Uani 1 1 d .
F21A F 0.17986(11) 0.0027(2) 0.47038(15) 0.1098(14) Uani 1 1 d .
F22A F 0.18767(14) -0.05213(19) 0.37586(19) 0.1226(16) Uani 1 1 d .
F23A F 0.19497(12) 0.02719(16) 0.29383(13) 0.0891(11) Uani 1 1 d .
C1A C 0.26811(11) 0.2531(2) 0.17052(17) 0.0432(10) Uani 1 1 d .
C2A C 0.29574(12) 0.2749(3) 0.13646(19) 0.0516(12) Uani 1 1 d .
C3A C 0.27926(12) 0.3117(2) 0.09905(17) 0.0470(11) Uani 1 1 d .
C4A C 0.24071(12) 0.3136(2) 0.10691(16) 0.0413(10) Uani 1 1 d .
C5A C 0.21187(12) 0.3447(2) 0.08120(16) 0.0417(10) Uani 1 1 d .
C6A C 0.17575(12) 0.3396(2) 0.09669(16) 0.0454(10) Uani 1 1 d .
C7A C 0.14375(13) 0.3670(3) 0.07102(18) 0.0549(12) Uani 1 1 d .
C8A C 0.11505(12) 0.3471(3) 0.09647(19) 0.0557(12) Uani 1 1 d .
C9A C 0.12726(11) 0.3070(2) 0.13938(16) 0.0437(10) Uani 1 1 d .
C10A C 0.10600(11) 0.2743(2) 0.17557(16) 0.0422(10) Uani 1 1 d .
C11A C 0.12028(11) 0.2399(2) 0.21817(15) 0.0388(9) Uani 1 1 d .
C12A C 0.10037(12) 0.2068(2) 0.25774(17) 0.0458(10) Uani 1 1 d .
C13A C 0.12426(12) 0.1803(2) 0.29188(16) 0.0433(10) Uani 1 1 d .
C14A C 0.16044(11) 0.1935(2) 0.27542(15) 0.0379(9) Uani 1 1 d .
C15A C 0.19307(12) 0.1689(2) 0.29787(16) 0.0415(10) Uani 1 1 d .
C16A C 0.22677(12) 0.1790(2) 0.27538(17) 0.0434(10) Uani 1 1 d .
C17A C 0.26292(13) 0.1581(2) 0.28958(18) 0.0527(12) Uani 1 1 d .
C18A C 0.28588(12) 0.1811(3) 0.25353(19) 0.0531(12) Uani 1 1 d .
C19A C 0.26449(11) 0.2165(2) 0.21619(17) 0.0448(10) Uani 1 1 d .
C20A C 0.21958(12) 0.3873(2) 0.03492(16) 0.0442(10) Uani 1 1 d .
C21A C 0.21802(17) 0.3617(3) -0.01426(19) 0.0651(15) Uani 1 1 d .
C22A C 0.22469(19) 0.4028(3) -0.0563(2) 0.0780(17) Uani 1 1 d .
C23A C 0.23348(15) 0.4690(3) -0.0486(2) 0.0613(13) Uani 1 1 d .
C24A C 0.23596(14) 0.4952(2) -0.0010(2) 0.0583(13) Uani 1 1 d .
C25A C 0.22876(13) 0.4548(2) 0.04028(18) 0.0520(11) Uani 1 1 d .
C26A C 0.06581(12) 0.2722(3) 0.16545(17) 0.0496(11) Uani 1 1 d .
C27A C 0.04269(15) 0.3201(4) 0.1827(2) 0.0767(18) Uani 1 1 d .
C28A C 0.00488(17) 0.3147(5) 0.1752(3) 0.100(3) Uani 1 1 d .
C29A C -0.00865(18) 0.2588(6) 0.1478(3) 0.101(3) Uani 1 1 d .
C30A C 0.0143(2) 0.2129(5) 0.1274(4) 0.112(3) Uani 1 1 d .
C31A C 0.04995(17) 0.2191(4) 0.1384(3) 0.0832(19) Uani 1 1 d .
C32A C 0.19147(12) 0.1255(2) 0.34459(16) 0.0436(10) Uani 1 1 d .
C33A C 0.18762(13) 0.1528(2) 0.39297(18) 0.0498(11) Uani 1 1 d .
C34A C 0.18407(14) 0.1117(4) 0.43523(18) 0.0678(16) Uani 1 1 d .
C35A C 0.18410(16) 0.0424(3) 0.4289(2) 0.0725(17) Uani 1 1 d .
C36A C 0.18767(17) 0.0148(3) 0.3824(3) 0.0743(16) Uani 1 1 d .
C37A C 0.19174(15) 0.0557(3) 0.3403(2) 0.0620(13) Uani 1 1 d .
C38A C 0.18530(14) 0.1720(3) 0.09530(18) 0.0573(13) Uani 1 1 d .
H38A H 0.1873 0.2132 0.0782 0.069 Uiso 1 1 d R
C39A C 0.18016(16) 0.1142(3) 0.0673(2) 0.0692(15) Uani 1 1 d .
H39A H 0.1787 0.1163 0.0317 0.083 Uiso 1 1 d R
C40A C 0.17760(18) 0.0534(3) 0.0918(2) 0.0758(17) Uani 1 1 d .
H40A H 0.1741 0.0136 0.0731 0.091 Uiso 1 1 d R
C41A C 0.18012(17) 0.0521(3) 0.1442(2) 0.0692(15) Uani 1 1 d .
H41A H 0.1788 0.0113 0.1619 0.083 Uiso 1 1 d R
C42A C 0.18452(15) 0.1124(3) 0.17051(19) 0.0568(12) Uani 1 1 d .
H42A H 0.1854 0.1114 0.2062 0.068 Uiso 1 1 d R
C43A C 0.21006(15) 0.4013(3) 0.20540(19) 0.0600(13) Uani 1 1 d .
H43A H 0.2090 0.4028 0.1697 0.072 Uiso 1 1 d R
C44A C 0.21875(18) 0.4592(3) 0.2317(2) 0.0739(16) Uani 1 1 d .
H44A H 0.2236 0.4988 0.2140 0.089 Uiso 1 1 d R
C45A C 0.21986(17) 0.4586(3) 0.2848(2) 0.0746(16) Uani 1 1 d .
H45A H 0.2252 0.4976 0.3036 0.090 Uiso 1 1 d R
C46A C 0.21325(15) 0.3980(3) 0.3089(2) 0.0618(13) Uani 1 1 d .
H46A H 0.2142 0.3953 0.3445 0.074 Uiso 1 1 d R
C47A C 0.20526(13) 0.3420(2) 0.27966(17) 0.0498(11) Uani 1 1 d .
H47A H 0.2009 0.3014 0.2964 0.060 Uiso 1 1 d R
C48 C 0.0000 0.5277(8) 0.2500 0.229(19) Uani 1 2 d SD
H48 H 0.0000 0.4806 0.2500 0.275 Uiso 1 2 calc SR
C49 C 0.0237(5) 0.5626(8) 0.2825(7) 0.286(16) Uani 1 1 d D
H49 H 0.0396 0.5391 0.3047 0.343 Uiso 1 1 calc R
C50 C 0.0240(6) 0.6323(8) 0.2821(9) 0.35(2) Uani 1 1 d D
H50 H 0.0404 0.6558 0.3035 0.426 Uiso 1 1 calc R
C51 C 0.0000 0.6672(8) 0.2500 0.33(3) Uani 1 2 d SD
H51 H 0.0000 0.7143 0.2500 0.400 Uiso 1 2 calc SR
C52 C -0.0003(8) -0.0179(14) 0.1012(11) 0.334(12) Uiso 1 1 d .
C53 C -0.0120(9) -0.0027(17) 0.1598(14) 0.354(15) Uiso 1 1 d .
C54 C 0.0033(13) 0.0299(17) 0.2029(14) 0.328(13) Uiso 1 1 d .
C55 C 0.0194(10) 0.0306(19) 0.248(3) 0.44(2) Uiso 1 1 d .
C56 C 0.0235(10) 0.0004(17) 0.1469(15) 0.389(17) Uiso 1 1 d .
C57 C 0.0063(7) 0.5146(10) 0.0480(7) 0.254(8) Uiso 1 1 d D
H57 H 0.0096 0.5262 0.0825 0.305 Uiso 1 1 d R
C58 C 0.0369(4) 0.4944(12) 0.0216(10) 0.313(11) Uiso 1 1 d D
H58 H 0.0588 0.4898 0.0404 0.375 Uiso 1 1 d R
C59 C -0.0302(6) 0.5230(11) 0.0304(9) 0.290(9) Uiso 1 1 d D
H59 H -0.0501 0.5390 0.0478 0.348 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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
N21 Co1 N24 81.81(17) . .
N21 Co1 N23 173.02(18) . .
N24 Co1 N23 91.24(18) . .
N21 Co1 N22 91.01(17) . .
N24 Co1 N22 172.70(18) . .
N23 Co1 N22 95.95(18) . .
N21 Co1 N1 90.26(17) . .
N24 Co1 N1 91.06(19) . .
N23 Co1 N1 89.28(18) . .
N22 Co1 N1 90.27(18) . .
N21 Co1 N2 91.16(18) . .
N24 Co1 N2 90.10(18) . .
N23 Co1 N2 89.43(17) . .
N22 Co1 N2 88.74(18) . .
N1 Co1 N2 178.28(16) . .
C4 N21 C1 110.5(4) . .
C4 N21 Co1 132.9(3) . .
C1 N21 Co1 116.6(3) . .
C9 N22 C6 109.9(4) . .
C9 N22 Co1 123.8(4) . .
C6 N22 Co1 126.1(3) . .
C11 N23 C14 110.3(4) . .
C11 N23 Co1 123.8(4) . .
C14 N23 Co1 125.7(3) . .
C19 N24 C16 111.3(4) . .
C19 N24 Co1 116.6(3) . .
C16 N24 Co1 131.6(3) . .
C42 N1 C38 113.6(6) . .
C42 N1 Co1 124.5(5) . .
C38 N1 Co1 121.9(5) . .
C47 N2 C43 117.9(5) . .
C47 N2 Co1 120.9(4) . .
C43 N2 Co1 121.0(4) . .
N21 C1 C19 112.1(4) . .
N21 C1 C2 107.4(5) . .
C19 C1 C2 140.4(5) . .
F1 C2 C3 127.7(5) . .
F1 C2 C1 124.8(5) . .
C3 C2 C1 107.4(4) . .
F2 C3 C2 125.4(5) . .
F2 C3 C4 125.7(5) . .
C2 C3 C4 109.0(4) . .
N21 C4 C5 120.9(4) . .
N21 C4 C3 105.7(4) . .
C5 C4 C3 133.4(5) . .
C4 C5 C6 122.6(5) . .
C4 C5 C20 118.6(4) . .
C6 C5 C20 118.6(5) . .
N22 C6 C5 126.3(5) . .
N22 C6 C7 106.8(4) . .
C5 C6 C7 126.7(5) . .
C8 C7 F3 126.0(5) . .
C8 C7 C6 108.6(5) . .
F3 C7 C6 125.4(5) . .
C7 C8 F4 126.7(5) . .
C7 C8 C9 108.5(5) . .
F4 C8 C9 124.7(5) . .
N22 C9 C10 126.7(5) . .
N22 C9 C8 106.2(5) . .
C10 C9 C8 127.1(5) . .
C9 C10 C11 123.4(5) . .
C9 C10 C26 120.2(5) . .
C11 C10 C26 116.5(5) . .
N23 C11 C10 125.2(4) . .
N23 C11 C12 106.2(5) . .
C10 C11 C12 128.6(5) . .
F5 C12 C13 125.2(5) . .
F5 C12 C11 125.6(5) . .
C13 C12 C11 109.2(4) . .
F6 C13 C12 126.4(5) . .
F6 C13 C14 125.7(5) . .
C12 C13 C14 108.0(5) . .
N23 C14 C15 127.2(5) . .
N23 C14 C13 106.3(5) . .
C15 C14 C13 126.2(5) . .
C16 C15 C14 120.8(5) . .
C16 C15 C32 119.4(5) . .
C14 C15 C32 119.8(5) . .
N24 C16 C15 123.0(5) . .
N24 C16 C17 105.1(4) . .
C15 C16 C17 131.8(5) . .
F7 C17 C18 125.4(5) . .
F7 C17 C16 124.9(5) . .
C18 C17 C16 109.7(5) . .
F8 C18 C17 128.5(5) . .
F8 C18 C19 125.5(5) . .
C17 C18 C19 105.9(4) . .
N24 C19 C1 112.9(4) . .
N24 C19 C18 107.9(4) . .
C1 C19 C18 138.9(5) . .
C25 C20 C21 116.7(6) . .
C25 C20 C5 123.6(6) . .
C21 C20 C5 119.7(6) . .
F9 C21 C22 118.9(9) . .
F9 C21 C20 118.1(6) . .
C22 C21 C20 122.9(9) . .
C23 C22 F10 119.0(11) . .
C23 C22 C21 120.8(10) . .
F10 C22 C21 120.2(12) . .
C22 C23 F11 123.6(13) . .
C22 C23 C24 122.2(9) . .
F11 C23 C24 114.2(11) . .
F12 C24 C25 121.4(11) . .
F12 C24 C23 123.0(9) . .
C25 C24 C23 115.7(7) . .
F13 C25 C20 119.9(6) . .
F13 C25 C24 118.3(7) . .
C20 C25 C24 121.7(8) . .
C31 C26 C27 115.0(7) . .
C31 C26 C10 125.8(7) . .
C27 C26 C10 119.1(6) . .
F14 C27 C28 119.9(9) . .
F14 C27 C26 119.4(6) . .
C28 C27 C26 120.6(9) . .
F15 C28 C29 119.6(10) . .
F15 C28 C27 120.6(12) . .
C29 C28 C27 119.9(9) . .
C30 C29 C28 122.3(8) . .
C30 C29 F16 116.1(11) . .
C28 C29 F16 121.5(11) . .
F17 C30 C29 122.0(10) . .
F17 C30 C31 121.8(11) . .
C29 C30 C31 116.2(9) . .
F18 C31 C26 117.1(7) . .
F18 C31 C30 116.9(8) . .
C26 C31 C30 125.9(9) . .
C37 C32 C33 115.7(5) . .
C37 C32 C15 122.2(5) . .
C33 C32 C15 122.1(5) . .
F19 C33 C34 119.5(5) . .
F19 C33 C32 117.6(5) . .
C34 C33 C32 122.9(5) . .
F20 C34 C33 121.0(6) . .
F20 C34 C35 119.6(6) . .
C33 C34 C35 119.3(6) . .
C36 C35 F21 121.1(8) . .
C36 C35 C34 119.8(7) . .
F21 C35 C34 119.0(7) . .
F22 C36 C35 120.6(9) . .
F22 C36 C37 119.6(9) . .
C35 C36 C37 119.8(7) . .
F23 C37 C32 119.1(6) . .
F23 C37 C36 118.6(7) . .
C32 C37 C36 122.3(6) . .
N1 C38 C39 124.3(8) . .
N1 C38 H38 117.6 . .
C39 C38 H38 118.1 . .
C40 C39 C38 119.3(9) . .
C40 C39 H39 119.8 . .
C38 C39 H39 120.9 . .
C41 C40 C39 117.4(8) . .
C41 C40 H40 120.8 . .
C39 C40 H40 121.8 . .
C40 C41 C42 120.6(8) . .
C40 C41 H41 119.8 . .
C42 C41 H41 119.6 . .
N1 C42 C41 124.7(8) . .
N1 C42 H42 117.7 . .
C41 C42 H42 117.7 . .
N2 C43 C44 121.3(6) . .
N2 C43 H43 119.3 . .
C44 C43 H43 119.4 . .
C45 C44 C43 120.7(6) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.4 . .
C44 C45 C46 118.0(6) . .
C44 C45 H45 121.1 . .
C46 C45 H45 120.9 . .
C47 C46 C45 119.2(6) . .
C47 C46 H46 120.3 . .
C45 C46 H46 120.5 . .
N2 C47 C46 122.9(5) . .
N2 C47 H47 118.5 . .
C46 C47 H47 118.6 . .
N21A Co1A N24A 81.96(15) . .
N21A Co1A N22A 91.20(15) . .
N24A Co1A N22A 173.16(14) . .
N21A Co1A N23A 173.05(15) . .
N24A Co1A N23A 91.12(14) . .
N22A Co1A N23A 95.73(14) . .
N21A Co1A N2A 89.25(15) . .
N24A Co1A N2A 89.07(14) . .
N22A Co1A N2A 90.79(14) . .
N23A Co1A N2A 91.33(14) . .
N21A Co1A N1A 90.02(15) . .
N24A Co1A N1A 89.89(15) . .
N22A Co1A N1A 90.17(14) . .
N23A Co1A N1A 89.28(14) . .
N2A Co1A N1A 178.81(14) . .
C1A N21A C4A 111.3(4) . .
C1A N21A Co1A 116.2(3) . .
C4A N21A Co1A 132.5(3) . .
C9A N22A C6A 109.1(3) . .
C9A N22A Co1A 124.9(3) . .
C6A N22A Co1A 125.9(3) . .
C11A N23A C14A 110.0(3) . .
C11A N23A Co1A 123.6(3) . .
C14A N23A Co1A 126.1(3) . .
C19A N24A C16A 111.2(3) . .
C19A N24A Co1A 116.3(3) . .
C16A N24A Co1A 132.4(3) . .
C42A N1A C38A 117.3(4) . .
C42A N1A Co1A 121.4(3) . .
C38A N1A Co1A 121.3(3) . .
C43A N2A C47A 116.8(4) . .
C43A N2A Co1A 121.4(3) . .
C47A N2A Co1A 121.4(3) . .
N21A C1A C19A 113.1(4) . .
N21A C1A C2A 106.6(4) . .
C19A C1A C2A 140.3(4) . .
F1A C2A C3A 128.4(4) . .
F1A C2A C1A 124.1(4) . .
C3A C2A C1A 107.5(4) . .
C2A C3A F2A 126.0(4) . .
C2A C3A C4A 109.3(4) . .
F2A C3A C4A 124.7(4) . .
N21A C4A C5A 121.3(4) . .
N21A C4A C3A 105.3(4) . .
C5A C4A C3A 133.3(4) . .
C4A C5A C6A 123.1(4) . .
C4A C5A C20A 118.3(4) . .
C6A C5A C20A 118.6(4) . .
N22A C6A C5A 126.0(4) . .
N22A C6A C7A 106.8(4) . .
C5A C6A C7A 127.2(4) . .
C8A C7A F3A 127.1(4) . .
C8A C7A C6A 108.0(4) . .
F3A C7A C6A 124.9(4) . .
C7A C8A F4A 125.8(4) . .
C7A C8A C9A 108.9(4) . .
F4A C8A C9A 125.2(4) . .
N22A C9A C10A 124.9(4) . .
N22A C9A C8A 107.2(4) . .
C10A C9A C8A 127.9(4) . .
C11A C10A C9A 124.0(4) . .
C11A C10A C26A 118.0(4) . .
C9A C10A C26A 117.9(4) . .
N23A C11A C10A 126.2(4) . .
N23A C11A C12A 106.4(4) . .
C10A C11A C12A 127.4(4) . .
C13A C12A F5A 126.1(4) . .
C13A C12A C11A 108.4(4) . .
F5A C12A C11A 125.4(4) . .
C12A C13A F6A 125.8(4) . .
C12A C13A C14A 108.8(4) . .
F6A C13A C14A 125.4(4) . .
N23A C14A C15A 126.7(4) . .
N23A C14A C13A 106.3(3) . .
C15A C14A C13A 126.9(4) . .
C14A C15A C16A 122.0(4) . .
C14A C15A C32A 118.7(4) . .
C16A C15A C32A 119.1(4) . .
N24A C16A C15A 121.7(4) . .
N24A C16A C17A 105.7(4) . .
C15A C16A C17A 132.7(4) . .
F7A C17A C18A 125.7(4) . .
F7A C17A C16A 125.7(5) . .
C18A C17A C16A 108.6(4) . .
F8A C18A C17A 126.4(4) . .
F8A C18A C19A 126.3(4) . .
C17A C18A C19A 107.3(4) . .
N24A C19A C1A 112.4(4) . .
N24A C19A C18A 107.2(4) . .
C1A C19A C18A 140.4(4) . .
C21A C20A C25A 116.8(4) . .
C21A C20A C5A 122.5(4) . .
C25A C20A C5A 120.7(4) . .
F9A C21A C20A 119.1(4) . .
F9A C21A C22A 119.8(5) . .
C20A C21A C22A 121.0(5) . .
F10A C22A C23A 120.8(5) . .
F10A C22A C21A 119.6(6) . .
C23A C22A C21A 119.6(5) . .
C24A C23A F11A 120.8(5) . .
C24A C23A C22A 120.8(5) . .
F11A C23A C22A 118.4(5) . .
F12A C24A C23A 120.8(5) . .
F12A C24A C25A 119.8(5) . .
C23A C24A C25A 119.5(5) . .
F13A C25A C24A 118.6(4) . .
F13A C25A C20A 119.0(4) . .
C24A C25A C20A 122.4(5) . .
C27A C26A C31A 116.2(5) . .
C27A C26A C10A 123.3(5) . .
C31A C26A C10A 120.5(5) . .
F14A C27A C26A 120.2(5) . .
F14A C27A C28A 117.9(6) . .
C26A C27A C28A 122.0(7) . .
F15A C28A C29A 121.4(7) . .
F15A C28A C27A 120.9(9) . .
C29A C28A C27A 117.7(7) . .
F16A C29A C30A 121.0(9) . .
F16A C29A C28A 118.1(9) . .
C30A C29A C28A 120.8(6) . .
C31A C30A F17A 124.2(10) . .
C31A C30A C29A 118.3(8) . .
F17A C30A C29A 117.4(8) . .
C30A C31A F18A 116.9(7) . .
C30A C31A C26A 124.7(8) . .
F18A C31A C26A 118.2(5) . .
C37A C32A C33A 117.6(4) . .
C37A C32A C15A 120.3(4) . .
C33A C32A C15A 121.9(4) . .
F19A C33A C34A 119.2(5) . .
F19A C33A C32A 119.7(4) . .
C34A C33A C32A 121.0(5) . .
F20A C34A C35A 120.4(5) . .
F20A C34A C33A 120.3(6) . .
C35A C34A C33A 119.2(5) . .
C36A C35A F21A 120.5(6) . .
C36A C35A C34A 120.8(5) . .
F21A C35A C34A 118.8(6) . .
F22A C36A C35A 121.2(6) . .
F22A C36A C37A 118.7(6) . .
C35A C36A C37A 120.1(6) . .
F23A C37A C36A 119.2(5) . .
F23A C37A C32A 119.5(5) . .
C36A C37A C32A 121.3(5) . .
N1A C38A C39A 122.0(5) . .
N1A C38A H38A 118.8 . .
C39A C38A H38A 119.1 . .
C38A C39A C40A 119.9(5) . .
C38A C39A H39A 119.9 . .
C40A C39A H39A 120.2 . .
C39A C40A C41A 118.7(5) . .
C39A C40A H40A 120.6 . .
C41A C40A H40A 120.7 . .
C40A C41A C42A 118.8(5) . .
C40A C41A H41A 120.6 . .
C42A C41A H41A 120.6 . .
N1A C42A C41A 123.2(5) . .
N1A C42A H42A 118.3 . .
C41A C42A H42A 118.6 . .
N2A C43A C44A 123.3(5) . .
N2A C43A H43A 118.3 . .
C44A C43A H43A 118.5 . .
C43A C44A C45A 119.6(5) . .
C43A C44A H44A 120.1 . .
C45A C44A H44A 120.3 . .
C46A C45A C44A 117.6(5) . .
C46A C45A H45A 121.2 . .
C44A C45A H45A 121.2 . .
C47A C46A C45A 119.2(5) . .
C47A C46A H46A 120.5 . .
C45A C46A H46A 120.3 . .
N2A C47A C46A 123.5(5) . .
N2A C47A H47A 118.3 . .
C46A C47A H47A 118.2 . .
C49 C48 C49 119.9(8) . 2
C49 C48 H48 120.0 . .
C49 C48 H48 120.0 2 .
C50 C49 C48 120.1(5) . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0(5) . .
C49 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
C50 C51 C50 119.9(8) 2 .
C50 C51 H51 120.0 2 .
C50 C51 H51 120.0 . .
C56 C52 C53 51.5(18) . .
C56 C53 C54 80(3) . .
C56 C53 C52 59(2) . .
C54 C53 C52 137(3) . .
C55 C54 C53 153(4) . .
C55 C54 C55 60(4) . 2
C53 C54 C55 117(5) . 2
C55 C54 C56 124(5) . .
C53 C54 C56 49(2) . .
C55 C54 C56 160(4) 2 .
C54 C55 C55 69(4) . 2
C54 C55 C54 120(4) . 2
C55 C55 C54 52(3) 2 2
C53 C56 C52 69(3) . .
C53 C56 C54 51(2) . .
C52 C56 C54 119(3) . .
C58 C57 C59 130.2(18) . .
C58 C57 H57 117.9 . .
C59 C57 H57 111.9 . .
C57 C58 C59 115.5(11) . 5_565
C57 C58 H58 117.7 . .
C59 C58 H58 126.5 5_565 .
C58 C59 C57 114.2(10) 5_565 .
C58 C59 H59 116.3 5_565 .
C57 C59 H59 129.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N21 1.867(4) .
Co1 N24 1.877(4) .
Co1 N23 1.898(4) .
Co1 N22 1.901(4) .
Co1 N1 2.003(5) .
Co1 N2 2.007(4) .
N21 C4 1.368(6) .
N21 C1 1.371(6) .
N22 C9 1.360(6) .
N22 C6 1.381(6) .
N23 C11 1.377(6) .
N23 C14 1.381(7) .
N24 C19 1.352(6) .
N24 C16 1.356(6) .
N1 C42 1.316(8) .
N1 C38 1.330(8) .
N2 C47 1.329(7) .
N2 C43 1.344(6) .
F1 C2 1.331(5) .
F2 C3 1.339(6) .
F3 C7 1.336(6) .
F4 C8 1.338(6) .
F5 C12 1.342(6) .
F6 C13 1.335(6) .
F7 C17 1.349(6) .
F8 C18 1.312(5) .
F9 C21 1.343(9) .
F10 C22 1.336(11) .
F11 C23 1.346(10) .
F12 C24 1.278(9) .
F13 C25 1.308(8) .
F14 C27 1.310(10) .
F15 C28 1.326(11) .
F16 C29 1.353(9) .
F17 C30 1.290(11) .
F18 C31 1.316(10) .
F19 C33 1.331(6) .
F20 C34 1.331(6) .
F21 C35 1.340(8) .
F22 C36 1.312(9) .
F23 C37 1.325(7) .
C1 C19 1.408(7) .
C1 C2 1.413(7) .
C2 C3 1.362(8) .
C3 C4 1.429(7) .
C4 C5 1.394(7) .
C5 C6 1.402(7) .
C5 C20 1.495(7) .
C6 C7 1.429(7) .
C7 C8 1.325(8) .
C8 C9 1.454(8) .
C9 C10 1.373(7) .
C10 C11 1.414(8) .
C10 C26 1.494(7) .
C11 C12 1.425(7) .
C12 C13 1.353(8) .
C13 C14 1.436(7) .
C14 C15 1.413(7) .
C15 C16 1.387(7) .
C15 C32 1.479(7) .
C16 C17 1.438(7) .
C17 C18 1.360(8) .
C18 C19 1.430(7) .
C20 C25 1.366(8) .
C20 C21 1.406(9) .
C21 C22 1.347(11) .
C22 C23 1.294(14) .
C23 C24 1.439(14) .
C24 C25 1.430(11) .
C26 C31 1.321(10) .
C26 C27 1.423(10) .
C27 C28 1.372(11) .
C28 C29 1.353(14) .
C29 C30 1.332(14) .
C30 C31 1.402(11) .
C32 C37 1.352(9) .
C32 C33 1.388(7) .
C33 C34 1.360(8) .
C34 C35 1.370(10) .
C35 C36 1.337(11) .
C36 C37 1.397(11) .
C38 C39 1.376(12) .
C38 H38 0.9302 .
C39 C40 1.333(12) .
C39 H39 0.9299 .
C40 C41 1.332(12) .
C40 H40 0.9300 .
C41 C42 1.351(11) .
C41 H41 0.9301 .
C42 H42 0.9299 .
C43 C44 1.383(9) .
C43 H43 0.9299 .
C44 C45 1.345(9) .
C44 H44 0.9302 .
C45 C46 1.384(9) .
C45 H45 0.9300 .
C46 C47 1.370(8) .
C46 H46 0.9299 .
C47 H47 0.9300 .
Co1A N21A 1.866(4) .
Co1A N24A 1.875(3) .
Co1A N22A 1.907(3) .
Co1A N23A 1.910(3) .
Co1A N2A 2.004(3) .
Co1A N1A 2.007(4) .
N21A C1A 1.358(5) .
N21A C4A 1.366(5) .
N22A C9A 1.361(5) .
N22A C6A 1.379(5) .
N23A C11A 1.372(5) .
N23A C14A 1.378(5) .
N24A C19A 1.358(5) .
N24A C16A 1.357(5) .
N1A C42A 1.321(6) .
N1A C38A 1.358(6) .
N2A C43A 1.332(6) .
N2A C47A 1.339(5) .
F1A C2A 1.327(5) .
F2A C3A 1.342(5) .
F3A C7A 1.333(5) .
F4A C8A 1.342(5) .
F5A C12A 1.338(5) .
F6A C13A 1.340(5) .
F7A C17A 1.346(5) .
F8A C18A 1.336(5) .
F9A C21A 1.322(6) .
F10A C22A 1.338(6) .
F11A C23A 1.345(5) .
F12A C24A 1.333(6) .
F13A C25A 1.341(5) .
F14A C27A 1.312(8) .
F15A C28A 1.303(9) .
F16A C29A 1.349(7) .
F17A C30A 1.338(10) .
F18A C31A 1.350(8) .
F19A C33A 1.327(6) .
F20A C34A 1.336(6) .
F21A C35A 1.349(6) .
F22A C36A 1.333(7) .
F23A C37A 1.345(6) .
C1A C19A 1.404(6) .
C1A C2A 1.441(6) .
C2A C3A 1.341(7) .
C3A C4A 1.441(6) .
C4A C5A 1.376(6) .
C5A C6A 1.407(6) .
C5A C20A 1.507(6) .
C6A C7A 1.436(6) .
C7A C8A 1.328(7) .
C8A C9A 1.429(6) .
C9A C10A 1.405(6) .
C10A C11A 1.387(6) .
C10A C26A 1.491(6) .
C11A C12A 1.444(6) .
C12A C13A 1.333(6) .
C13A C14A 1.437(6) .
C14A C15A 1.401(6) .
C15A C16A 1.406(6) .
C15A C32A 1.492(6) .
C16A C17A 1.427(6) .
C17A C18A 1.365(7) .
C18A C19A 1.413(6) .
C20A C21A 1.378(6) .
C20A C25A 1.381(7) .
C21A C22A 1.392(7) .
C22A C23A 1.360(8) .
C23A C24A 1.345(7) .
C24A C25A 1.373(7) .
C26A C27A 1.360(8) .
C26A C31A 1.380(8) .
C27A C28A 1.400(9) .
C28A C29A 1.395(12) .
C29A C30A 1.360(13) .
C30A C31A 1.336(9) .
C32A C37A 1.382(7) .
C32A C33A 1.384(6) .
C33A C34A 1.378(7) .
C34A C35A 1.378(9) .
C35A C36A 1.342(9) .
C36A C37A 1.376(8) .
C38A C39A 1.365(7) .
C38A H38A 0.9302 .
C39A C40A 1.364(9) .
C39A H39A 0.9301 .
C40A C41A 1.368(8) .
C40A H40A 0.9300 .
C41A C42A 1.380(7) .
C41A H41A 0.9299 .
C42A H42A 0.9300 .
C43A C44A 1.365(7) .
C43A H43A 0.9300 .
C44A C45A 1.384(8) .
C44A H44A 0.9300 .
C45A C46A 1.376(8) .
C45A H45A 0.9302 .
C46A C47A 1.369(7) .
C46A H46A 0.9301 .
C47A H47A 0.9300 .
C48 C49 1.376(8) .
C48 C49 1.376(8) 2
C48 H48 0.9300 .
C49 C50 1.375(10) .
C49 H49 0.9300 .
C50 C51 1.377(8) .
C50 H50 0.9300 .
C51 C50 1.377(8) 2
C51 H51 0.9300 .
C52 C56 1.49(4) .
C52 C53 1.63(4) .
C53 C56 1.36(4) .
C53 C54 1.40(4) .
C54 C55 1.30(5) .
C54 C55 1.55(5) 2
C54 C56 1.76(5) .
C55 C55 1.43(8) 2
C55 C54 1.55(5) 2
C57 C58 1.399(9) .
C57 C59 1.413(9) .
C57 H57 0.9301 .
C58 C59 1.411(10) 5_565
C58 H58 0.9300 .
C59 C58 1.411(10) 5_565
C59 H59 0.9301 .
