#------------------------------------------------------------------------------
#$Date: 2017-03-17 02:32:58 +0200 (Fri, 17 Mar 2017) $
#$Revision: 194299 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345545.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_4345545
loop_
_publ_author_name
'Nurdin, Lucie'
'Spasyuk, Denis M.'
'Piers, Warren E.'
'Maron, Laurent'
_publ_section_title
;
 Reactions of Neutral Cobalt(II) Complexes of a Dianionic Tetrapodal
 Pentadentate Ligand: Cobalt(III) Amides from Imido Radicals.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.7b00174
_journal_year                    2017
_chemical_formula_moiety         'C74 H56 B4 Co2 F12 N20, C6 H6 '
_chemical_formula_sum            'C80 H62 B4 Co2 F12 N20'
_chemical_formula_weight         1692.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.209(3)
_cell_length_b                   17.274(3)
_cell_length_c                   31.426(9)
_cell_measurement_reflns_used    39669
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.998
_cell_measurement_theta_min      1.485
_cell_volume                     8116(3)
_computing_cell_refinement       'XDS (Kabsch (2010)'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'XDS (Kabsch (2010)'
_computing_molecular_graphics    'ShelXle (Hubschle, 2011)'
_computing_publication_material  'LinXTL v. 5.8.2 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77491
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            66096
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.998
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.521
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.4938
_exptl_absorpt_correction_T_min  0.4454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1200
_refine_ls_number_reflns         13488
_refine_ls_number_restraints     442
_refine_ls_restrained_S_all      106.989
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0609
_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)+(0.0865P)²+9.8850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10372
_reflns_number_total             13488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00174_si_002.cif
_cod_data_source_block           3-CF3
_cod_database_code               4345545
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30101(4) 0.99833(3) 0.06833(2) 0.04113(16) Uani 1 1 d D . . . .
Co2 Co 0.10649(4) 1.27866(3) 0.15942(2) 0.04295(17) Uani 1 1 d . . . . .
F3A F 0.2307(3) 0.86152(19) 0.25381(16) 0.0703(12) Uani 0.812(5) 1 d D U P A 1
F2A F 0.1942(3) 0.8357(2) 0.18025(14) 0.0751(12) Uani 0.812(5) 1 d D U P A 1
F1A F 0.3267(3) 0.8156(2) 0.23656(19) 0.0752(12) Uani 0.812(5) 1 d D U P A 1
F2B F 0.1878(11) 0.8664(10) 0.2152(8) 0.083(4) Uani 0.188(5) 1 d D U P A 2
F1B F 0.2799(14) 0.8201(9) 0.1971(7) 0.077(4) Uani 0.188(5) 1 d D U P A 2
F3B F 0.3202(13) 0.8484(11) 0.2730(7) 0.096(5) Uani 0.188(5) 1 d D U P A 2
F4 F 0.47292(19) 1.09717(18) 0.32484(10) 0.0733(8) Uani 1 1 d . . . . .
F5 F 0.34603(19) 1.11061(16) 0.32094(9) 0.0652(7) Uani 1 1 d . . . . .
F6 F 0.39096(17) 1.19526(15) 0.28806(9) 0.0582(6) Uani 1 1 d . . . . .
F7 F 0.56705(19) 1.1635(2) 0.28353(10) 0.0805(9) Uani 1 1 d . . . . .
F8 F 0.51235(17) 1.06953(17) 0.23265(9) 0.0620(7) Uani 1 1 d . . . . .
F9 F 0.59134(18) 1.15641(19) 0.22281(11) 0.0750(8) Uani 1 1 d . . . . .
F11A F 0.4776(4) 1.3998(3) 0.1462(2) 0.091(2) Uani 0.649(8) 1 d D U P B 1
F12A F 0.3455(4) 1.4404(4) 0.1302(3) 0.103(2) Uani 0.649(8) 1 d D U P B 1
F10A F 0.4560(5) 1.4432(3) 0.20108(19) 0.098(2) Uani 0.649(8) 1 d D U P B 1
F12B F 0.3754(10) 0.4080(8) -0.8918(5) 0.122(5) Uani 0.351(8) 1 d D U P B 2
F10B F 0.3755(9) 0.4585(7) -0.8322(5) 0.106(4) Uani 0.351(8) 1 d D U P B 2
F11B F 0.4952(10) 0.4181(10) -0.8223(6) 0.144(6) Uani 0.351(8) 1 d D U P B 2
N1 N 0.3016(2) 0.93711(19) 0.01564(11) 0.0407(7) Uani 1 1 d . . . . .
N2 N 0.2328(2) 1.08045(18) 0.02193(12) 0.0427(8) Uani 1 1 d . . . . .
N3 N 0.2515(2) 1.10401(18) -0.01367(12) 0.0437(8) Uani 1 1 d . . . . .
N4 N 0.4071(2) 1.0541(2) 0.07793(12) 0.0462(8) Uani 1 1 d . . . . .
N5 N 0.4111(2) 1.08443(19) 0.03908(12) 0.0458(8) Uani 1 1 d . . . . .
N6 N 0.3717(2) 0.9174(2) 0.11455(12) 0.0475(8) Uani 1 1 d . . . . .
N7 N 0.3456(2) 0.8416(2) 0.10571(12) 0.0473(8) Uani 1 1 d . . . . .
N8 N 0.1925(2) 0.94573(18) 0.05666(11) 0.0415(7) Uani 1 1 d . . . . .
N9 N 0.1855(2) 0.86727(18) 0.05283(11) 0.0424(8) Uani 1 1 d . . . . .
N10 N 0.2979(2) 1.0607(2) 0.12003(12) 0.0464(8) Uani 1 1 d D . . . .
N11 N -0.0018(2) 1.33879(18) 0.14744(12) 0.0426(8) Uani 1 1 d . . . . .
N12 N 0.1104(2) 1.22966(18) 0.21552(12) 0.0445(8) Uani 1 1 d . . . . .
N13 N 0.0323(2) 1.20729(18) 0.21305(12) 0.0435(8) Uani 1 1 d . . . . .
N14 N 0.0287(2) 1.19350(18) 0.12071(12) 0.0430(8) Uani 1 1 d . . . . .
N15 N -0.0419(2) 1.16987(18) 0.12539(12) 0.0409(7) Uani 1 1 d . . . . .
N16 N 0.1011(2) 1.33063(18) 0.10294(12) 0.0496(9) Uani 1 1 d D . . . .
N17 N 0.0959(2) 1.41014(19) 0.09850(13) 0.0542(9) Uani 1 1 d . . . . .
N18 N 0.1851(2) 1.36045(18) 0.20053(13) 0.0468(8) Uani 1 1 d . . . . .
N19 N 0.1657(3) 1.43624(18) 0.18617(13) 0.0503(9) Uani 1 1 d . . . . .
N20 N 0.2063(3) 1.21522(19) 0.16671(14) 0.0509(9) Uani 1 1 d D . . . .
C1 C 0.2874(3) 0.8593(2) 0.01421(14) 0.0434(9) Uani 1 1 d . . . . .
C2 C 0.2952(3) 0.8151(3) -0.02023(15) 0.0504(10) Uani 1 1 d . . . . .
H2 H 0.2869 0.7618 -0.0210 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3152(3) 0.8492(2) -0.05357(16) 0.0513(10) Uani 1 1 d . . . . .
H3 H 0.3210 0.8194 -0.0765 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3263(3) 0.9278(3) -0.05199(14) 0.0476(10) Uani 1 1 d . . . . .
H4 H 0.3387 0.9516 -0.0745 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3193(3) 0.9731(2) -0.01709(14) 0.0421(9) Uani 1 1 d . . . . .
C6 C 0.3526(3) 1.0975(2) -0.05539(15) 0.0466(10) Uani 1 1 d . . . . .
C7 C 0.4380(3) 1.0980(3) -0.05019(16) 0.0533(11) Uani 1 1 d . . . . .
H7 H 0.4861 1.0807 -0.0210 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4537(3) 1.1235(3) -0.08718(17) 0.0574(12) Uani 1 1 d . . . . .
H8 H 0.5117 1.1240 -0.0821 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3853(3) 1.1476(3) -0.13053(17) 0.0579(12) Uani 1 1 d . . . . .
H9 H 0.3964 1.1674 -0.1545 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2987(3) 1.1424(3) -0.13883(17) 0.0546(11) Uani 1 1 d . . . . .
H10 H 0.2509 1.1560 -0.1692 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2830(3) 1.1171(2) -0.10195(16) 0.0501(10) Uani 1 1 d . . . . .
H11 H 0.2243 1.1131 -0.1084 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1749(3) 1.1317(2) 0.02207(17) 0.0539(11) Uani 1 1 d . . . . .
H12 H 0.1512 1.1298 0.0430 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1552(3) 1.1873(3) -0.01282(17) 0.0571(12) Uani 1 1 d . . . . .
H13 H 0.1162 1.2289 -0.0204 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2054(3) 1.1684(2) -0.03419(16) 0.0527(11) Uani 1 1 d . . . . .
H14 H 0.2070 1.1961 -0.0591 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4729(3) 1.0875(3) 0.11769(17) 0.0579(12) Uani 1 1 d . . . . .
H15 H 0.4854 1.0773 0.1495 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5195(3) 1.1386(3) 0.10569(17) 0.0613(12) Uani 1 1 d . . . . .
H16 H 0.5686 1.1685 0.1268 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4779(3) 1.1358(3) 0.05561(16) 0.0566(11) Uani 1 1 d . . . . .
H17 H 0.4936 1.1651 0.0362 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4381(3) 0.9204(3) 0.16090(15) 0.0501(10) Uani 1 1 d . . . . .
H18 H 0.4680 0.9654 0.1769 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4563(3) 0.8485(3) 0.18170(16) 0.0559(11) Uani 1 1 d . . . . .
H19 H 0.5004 0.8351 0.2132 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3959(3) 0.8009(3) 0.14639(16) 0.0559(11) Uani 1 1 d . . . . .
H20 H 0.3903 0.7480 0.1500 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1218(3) 0.9713(2) 0.05971(15) 0.0466(10) Uani 1 1 d . . . . .
H21 H 0.1099 1.0229 0.0627 0.056 Uiso 1 1 calc R U . . .
C22 C 0.0694(3) 0.9096(2) 0.05775(15) 0.0495(10) Uani 1 1 d . . . . .
H22 H 0.0162 0.9113 0.0587 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1123(3) 0.8452(2) 0.05409(14) 0.0471(10) Uani 1 1 d . . . . .
H23 H 0.0935 0.7944 0.0527 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2444(3) 0.7306(2) 0.04372(16) 0.0542(11) Uani 1 1 d . . . . .
C25 C 0.1590(4) 0.7053(3) 0.00773(17) 0.0570(12) Uani 1 1 d . . . . .
H25 H 0.1138 0.7418 -0.0079 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1401(4) 0.6289(3) -0.0052(2) 0.0707(14) Uani 1 1 d . . . . .
H26 H 0.0823 0.6143 -0.0283 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2058(6) 0.5740(3) 0.0159(3) 0.089(2) Uani 1 1 d . . . . .
H27 H 0.1922 0.5222 0.0072 0.107 Uiso 1 1 calc R U . . .
C28 C 0.2918(6) 0.5949(3) 0.0498(3) 0.093(2) Uani 1 1 d . . . . .
H28 H 0.3366 0.5576 0.0636 0.112 Uiso 1 1 calc R U . . .
C29 C 0.3113(4) 0.6732(3) 0.06355(19) 0.0706(14) Uani 1 1 d . . . . .
H29 H 0.3696 0.6874 0.0862 0.085 Uiso 1 1 calc R U . . .
C30 C -0.0061(3) 1.4155(2) 0.13482(16) 0.0504(11) Uani 1 1 d . . . . .
C31 C -0.0874(4) 1.4529(3) 0.11704(19) 0.0681(15) Uani 1 1 d . . . . .
H31 H -0.0913 1.5050 0.1087 0.082 Uiso 1 1 calc DR U . . .
C32 C -0.1611(4) 1.4165(3) 0.1114(2) 0.0705(15) Uani 1 1 d . . . . .
H32 H -0.2154 1.4426 0.0984 0.085 Uiso 1 1 calc R U . . .
C33 C -0.1549(3) 1.3400(2) 0.12531(17) 0.0553(11) Uani 1 1 d . . . . .
H33 H -0.2055 1.3139 0.1211 0.066 Uiso 1 1 calc R U . . .
C34 C -0.0733(3) 1.3019(2) 0.14555(15) 0.0444(9) Uani 1 1 d . . . . .
C35 C 0.1764(3) 1.2126(2) 0.26027(16) 0.0506(10) Uani 1 1 d . . . . .
H35 H 0.2369 1.2208 0.2714 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1414(3) 1.1807(3) 0.28807(17) 0.0557(11) Uani 1 1 d . . . . .
H36 H 0.1726 1.1645 0.3205 0.067 Uiso 1 1 calc R U . . .
C37 C 0.0513(3) 1.1787(2) 0.25689(15) 0.0499(10) Uani 1 1 d . . . . .
H37 H 0.0093 1.1602 0.2648 0.060 Uiso 1 1 calc R U . . .
C38 C 0.0290(3) 1.1487(2) 0.08614(15) 0.0428(9) Uani 1 1 d . . . . .
H38 H 0.0718 1.1511 0.0763 0.051 Uiso 1 1 calc R U . . .
C39 C -0.0416(3) 1.0989(2) 0.06722(14) 0.0441(9) Uani 1 1 d . . . . .
H39 H -0.0564 1.0626 0.0425 0.053 Uiso 1 1 calc R U . . .
C40 C -0.0861(3) 1.1138(2) 0.09236(14) 0.0414(9) Uani 1 1 d . . . . .
H40 H -0.1380 1.0893 0.0874 0.050 Uiso 1 1 calc R U . . .
C41 C -0.1331(3) 1.1745(2) 0.17403(14) 0.0432(9) Uani 1 1 d . . . . .
C42 C -0.1805(3) 1.2179(2) 0.19105(16) 0.0496(10) Uani 1 1 d . . . . .
H42 H -0.1708 1.2710 0.1952 0.059 Uiso 1 1 calc R U . . .
C43 C -0.2416(3) 1.1840(3) 0.20198(17) 0.0541(11) Uani 1 1 d . . . . .
H43 H -0.2730 1.2147 0.2127 0.065 Uiso 1 1 calc R U . . .
C44 C -0.2560(3) 1.1053(3) 0.19710(17) 0.0558(11) Uani 1 1 d . . . . .
H44 H -0.2991 1.0829 0.2029 0.067 Uiso 1 1 calc R U . . .
C45 C -0.2061(3) 1.0601(2) 0.18358(15) 0.0514(10) Uani 1 1 d . . . . .
H45 H -0.2134 1.0067 0.1819 0.062 Uiso 1 1 calc R U . . .
C46 C -0.1457(3) 1.0929(2) 0.17250(15) 0.0460(9) Uani 1 1 d . . . . .
H46 H -0.1122 1.0611 0.1638 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0697(2) 1.54768(19) 0.12933(11) 0.0454(9) Uani 1 1 d D . . . .
C50A C 0.0368(4) 1.7065(3) 0.11647(16) 0.0473(14) Uani 0.643(4) 1 d D U P C 1
H50A H 0.0257 1.7594 0.1120 0.057 Uiso 0.643(4) 1 calc R U P C 1
C52A C 0.0865(3) 1.5950(2) 0.16873(16) 0.0473(14) Uani 0.643(4) 1 d D U P C 1
H52A H 0.1087 1.5733 0.1997 0.057 Uiso 0.643(4) 1 calc R U P C 1
C48A C 0.0359(3) 1.5804(2) 0.08312(14) 0.0469(14) Uani 0.643(4) 1 d D U P C 1
H48A H 0.0241 1.5494 0.0564 0.056 Uiso 0.643(4) 1 calc R U P C 1
C49A C 0.0195(3) 1.6595(2) 0.07682(19) 0.0510(14) Uani 0.643(4) 1 d D U P C 1
H49A H -0.0032 1.6812 0.0458 0.061 Uiso 0.643(4) 1 calc R U P C 1
C51A C 0.0708(4) 1.6743(3) 0.1628(2) 0.0485(14) Uani 0.643(4) 1 d D U P C 1
H51A H 0.0828 1.7053 0.1896 0.058 Uiso 0.643(4) 1 calc R U P C 1
C50B C 0.0845(6) 1.7148(7) 0.1314(3) 0.059(2) Uani 0.357(4) 1 d D U P C 2
H50B H 0.0902 1.7684 0.1321 0.071 Uiso 0.357(4) 1 calc R U P C 2
C49B C 0.1313(6) 1.6689(4) 0.1154(3) 0.057(2) Uani 0.357(4) 1 d D U P C 2
H49B H 0.1682 1.6915 0.1050 0.068 Uiso 0.357(4) 1 calc R U P C 2
C52B C 0.0269(5) 1.5996(4) 0.1447(3) 0.053(2) Uani 0.357(4) 1 d D U P C 2
H52B H -0.0090 1.5768 0.1557 0.063 Uiso 0.357(4) 1 calc DR U P C 2
C48B C 0.1223(4) 1.5889(4) 0.1150(2) 0.053(2) Uani 0.357(4) 1 d D U P C 2
H48B H 0.1547 1.5601 0.1041 0.063 Uiso 0.357(4) 1 calc R U P C 2
C51B C 0.0292(7) 1.6800(4) 0.1464(4) 0.053(2) Uani 0.357(4) 1 d D U P C 2
H51B H -0.0041 1.7086 0.1568 0.063 Uiso 0.357(4) 1 calc R U P C 2
C53 C 0.2674(3) 1.3592(2) 0.23932(16) 0.0504(10) Uani 1 1 d . . . . .
H53 H 0.2971 1.3148 0.2562 0.060 Uiso 1 1 calc R U . . .
C54 C 0.3022(4) 1.4334(3) 0.25084(18) 0.0614(12) Uani 1 1 d . . . . .
H54 H 0.3575 1.4487 0.2765 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2367(4) 1.4794(3) 0.21588(18) 0.0660(14) Uani 1 1 d . . . . .
H55 H 0.2411 1.5327 0.2132 0.079 Uiso 1 1 calc R U . . .
C56A C 0.0893(6) 1.3063(6) 0.0566(3) 0.050(2) Uani 0.330(7) 1 d D U P D 1
H56A H 0.0904 1.2549 0.0481 0.060 Uiso 0.330(7) 1 calc R U P D 1
C57A C 0.0754(8) 1.3711(6) 0.0245(4) 0.050(2) Uani 0.330(7) 1 d D U P D 1
H57A H 0.0661 1.3684 -0.0072 0.060 Uiso 0.330(7) 1 calc R U P D 1
C58A C 0.0787(7) 1.4410(6) 0.0507(5) 0.055(3) Uani 0.330(7) 1 d D U P D 1
H58A H 0.0718 1.4921 0.0401 0.066 Uiso 0.330(7) 1 calc R U P D 1
C56B C 0.1316(4) 1.3021(3) 0.0728(2) 0.0460(15) Uani 0.670(7) 1 d D U P D 2
H56B H 0.1407 1.2502 0.0686 0.055 Uiso 0.670(7) 1 calc R U P D 2
C57B C 0.1465(4) 1.3654(3) 0.0494(2) 0.0504(14) Uani 0.670(7) 1 d D U P D 2
H57B H 0.1671 1.3637 0.0271 0.061 Uiso 0.670(7) 1 calc R U P D 2
C58B C 0.1236(4) 1.4318(3) 0.0670(2) 0.0516(15) Uani 0.670(7) 1 d D U P D 2
H58B H 0.1271 1.4825 0.0582 0.062 Uiso 0.670(7) 1 calc R U P D 2
C59 C 0.3048(3) 1.0412(2) 0.16424(14) 0.0433(9) Uani 1 1 d D . . . .
C60 C 0.2792(3) 0.9678(2) 0.17182(15) 0.0454(9) Uani 1 1 d . . . . .
H60 H 0.2564 0.9321 0.1463 0.055 Uiso 1 1 calc R U . . .
C61 C 0.2870(3) 0.9472(2) 0.21608(15) 0.0475(10) Uani 1 1 d . . . . .
C62 C 0.2612(3) 0.8672(3) 0.22201(17) 0.0544(11) Uani 1 1 d . . . . .
C63 C 0.3199(3) 0.9970(2) 0.25493(15) 0.0505(10) Uani 1 1 d . . . . .
H63 H 0.3251 0.9818 0.2846 0.061 Uiso 1 1 calc R U . . .
C64 C 0.3455(3) 1.0712(3) 0.24906(15) 0.0492(10) Uani 1 1 d . . . . .
C65 C 0.3883(3) 1.1176(3) 0.29470(16) 0.0546(11) Uani 1 1 d . . . . .
C66 C 0.3383(3) 1.0949(2) 0.20432(14) 0.0437(9) Uani 1 1 d . . . . .
C67 C 0.3605(3) 1.1753(2) 0.19577(15) 0.0479(10) Uani 1 1 d . . . . .
C68 C 0.4478(3) 1.1960(3) 0.20624(16) 0.0536(11) Uani 1 1 d . . . . .
C69 C 0.5278(3) 1.1455(3) 0.23556(17) 0.0630(13) Uani 1 1 d . . . . .
C70 C 0.4654(3) 1.2677(3) 0.19391(17) 0.0623(13) Uani 1 1 d . . . . .
H70 H 0.5227 1.2802 0.2002 0.075 Uiso 1 1 calc R U . . .
C71 C 0.3968(4) 1.3208(3) 0.17212(18) 0.0616(13) Uani 1 1 d . . . . .
C72 C 0.4161(3) 1.3983(3) 0.16002(19) 0.0808(18) Uani 1 1 d D . . . .
C73 C 0.3121(3) 1.3042(3) 0.16335(17) 0.0564(11) Uani 1 1 d . . . . .
H73 H 0.2680 1.3420 0.1495 0.068 Uiso 1 1 calc R U . . .
C74 C 0.2901(3) 1.2314(2) 0.17479(15) 0.0479(10) Uani 1 1 d . . . . .
B1 B 0.3343(3) 1.0653(3) -0.01345(17) 0.0445(11) Uani 1 1 d . . . . .
B2 B 0.2655(3) 0.8208(3) 0.05440(17) 0.0458(11) Uani 1 1 d . . . . .
B3 B -0.0586(3) 1.2130(3) 0.16392(17) 0.0438(11) Uani 1 1 d . . . . .
B4 B 0.0796(4) 1.4555(3) 0.13652(19) 0.0519(12) Uani 1 1 d . . . . .
C75 C 0.9212(4) 1.4983(3) 0.2810(2) 0.0837(17) Uani 1 1 d . . . . .
H75 H 0.8802 1.5387 0.2710 0.100 Uiso 1 1 calc R U . . .
C76 C 0.9481(5) 1.4690(4) 0.2495(2) 0.096(2) Uani 1 1 d . . . . .
H76 H 0.9265 1.4907 0.2185 0.115 Uiso 1 1 calc R U . . .
C77 C 1.0072(5) 1.4075(5) 0.2638(3) 0.096(2) Uani 1 1 d . . . . .
H77 H 1.0250 1.3874 0.2425 0.115 Uiso 1 1 calc R U . . .
C78 C 1.0391(4) 1.3765(3) 0.3092(3) 0.0829(17) Uani 1 1 d . . . . .
H78 H 1.0782 1.3347 0.3187 0.099 Uiso 1 1 calc R U . . .
C79 C 1.0138(4) 1.4068(3) 0.3415(2) 0.0714(14) Uani 1 1 d . . . . .
H79 H 1.0365 1.3862 0.3727 0.086 Uiso 1 1 calc R U . . .
C80 C 0.9549(3) 1.4677(3) 0.3265(2) 0.0685(14) Uani 1 1 d . . . . .
H80 H 0.9377 1.4883 0.3479 0.082 Uiso 1 1 calc R U . . .
H1N H 0.322(4) 1.0955(17) 0.1120(13) 0.103 Uiso 1 1 d D U . . .
H2N H 0.202(4) 1.1731(18) 0.179(2) 0.103 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3480 1.1400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 '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
N8 Co1 N6 89.56(14) . .
N8 Co1 N4 177.68(14) . .
N6 Co1 N4 92.74(15) . .
N8 Co1 N2 91.86(13) . .
N6 Co1 N2 178.54(13) . .
N4 Co1 N2 85.84(14) . .
N8 Co1 N1 89.70(13) . .
N6 Co1 N1 88.86(13) . .
N4 Co1 N1 90.08(13) . .
N2 Co1 N1 90.81(13) . .
N8 Co1 N10 89.76(13) . .
N6 Co1 N10 92.27(14) . .
N4 Co1 N10 90.42(14) . .
N2 Co1 N10 88.08(14) . .
N1 Co1 N10 178.74(15) . .
N12 Co2 N18 90.78(14) . .
N12 Co2 N16 178.47(13) . .
N18 Co2 N16 88.53(14) . .
N12 Co2 N20 90.93(14) . .
N18 Co2 N20 92.76(15) . .
N16 Co2 N20 90.47(14) . .
N12 Co2 N14 86.64(14) . .
N18 Co2 N14 177.36(14) . .
N16 Co2 N14 94.06(13) . .
N20 Co2 N14 86.69(14) . .
N12 Co2 N11 90.39(13) . .
N18 Co2 N11 91.40(14) . .
N16 Co2 N11 88.26(13) . .
N20 Co2 N11 175.62(15) . .
N14 Co2 N11 89.22(13) . .
C5 N1 C1 122.0(3) . .
C5 N1 Co1 119.1(3) . .
C1 N1 Co1 118.8(2) . .
C12 N2 N3 106.5(3) . .
C12 N2 Co1 130.8(3) . .
N3 N2 Co1 121.8(2) . .
C14 N3 N2 108.6(3) . .
C14 N3 B1 132.7(3) . .
N2 N3 B1 116.7(3) . .
C15 N4 N5 106.1(3) . .
C15 N4 Co1 130.9(3) . .
N5 N4 Co1 120.7(3) . .
C17 N5 N4 108.8(3) . .
C17 N5 B1 131.9(3) . .
N4 N5 B1 118.4(3) . .
C18 N6 N7 106.0(3) . .
C18 N6 Co1 131.8(3) . .
N7 N6 Co1 121.0(3) . .
C20 N7 N6 108.6(4) . .
C20 N7 B2 133.7(4) . .
N6 N7 B2 117.6(3) . .
C21 N8 N9 106.9(3) . .
C21 N8 Co1 130.9(3) . .
N9 N8 Co1 121.2(2) . .
C23 N9 N8 108.9(3) . .
C23 N9 B2 132.6(3) . .
N8 N9 B2 117.9(3) . .
C59 N10 Co1 132.4(3) . .
C59 N10 H1N 132.3(19) . .
Co1 N10 H1N 85.5(13) . .
C34 N11 C30 121.5(3) . .
C34 N11 Co2 120.2(3) . .
C30 N11 Co2 117.8(3) . .
C35 N12 N13 107.4(3) . .
C35 N12 Co2 133.5(3) . .
N13 N12 Co2 119.1(3) . .
C37 N13 N12 108.2(3) . .
C37 N13 B3 130.7(3) . .
N12 N13 B3 120.9(3) . .
C38 N14 N15 106.2(3) . .
C38 N14 Co2 131.6(3) . .
N15 N14 Co2 122.2(2) . .
C40 N15 N14 109.1(3) . .
C40 N15 B3 133.5(3) . .
N14 N15 B3 117.3(3) . .
N17 N16 C56B 108.3(3) . .
N17 N16 C56A 102.7(5) . .
N17 N16 Co2 121.5(2) . .
C56B N16 Co2 126.7(3) . .
C56A N16 Co2 135.3(5) . .
C58B N17 N16 108.7(4) . .
N16 N17 C58A 115.6(5) . .
C58B N17 B4 133.2(4) . .
N16 N17 B4 116.6(3) . .
C58A N17 B4 125.0(5) . .
C53 N18 N19 106.9(3) . .
C53 N18 Co2 132.1(3) . .
N19 N18 Co2 120.0(3) . .
C55 N19 N18 108.3(4) . .
C55 N19 B4 131.6(4) . .
N18 N19 B4 119.1(3) . .
C74 N20 Co2 134.0(3) . .
C74 N20 H2N 114(4) . .
Co2 N20 H2N 106(4) . .
N1 C1 C2 119.0(3) . .
N1 C1 B2 118.9(3) . .
C2 C1 B2 122.0(4) . .
C1 C2 C3 120.9(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 118.4(4) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 121.3(4) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
N1 C5 C4 118.4(4) . .
N1 C5 B1 119.2(3) . .
C4 C5 B1 122.4(3) . .
C7 C6 C11 115.3(4) . .
C7 C6 B1 122.1(4) . .
C11 C6 B1 122.1(4) . .
C8 C7 C6 122.2(4) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C9 C8 C7 120.6(4) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 119.3(4) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C9 C10 C11 120.1(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C6 122.1(4) . .
C10 C11 H11 118.9 . .
C6 C11 H11 118.9 . .
N2 C12 C13 110.6(3) . .
N2 C12 H12 124.7 . .
C13 C12 H12 124.7 . .
C12 C13 C14 105.0(4) . .
C12 C13 H13 127.5 . .
C14 C13 H13 127.5 . .
N3 C14 C13 109.3(4) . .
N3 C14 H14 125.4 . .
C13 C14 H14 125.4 . .
N4 C15 C16 111.3(4) . .
N4 C15 H15 124.3 . .
C16 C15 H15 124.3 . .
C15 C16 C17 104.5(4) . .
C15 C16 H16 127.8 . .
C17 C16 H16 127.8 . .
N5 C17 C16 109.3(4) . .
N5 C17 H17 125.4 . .
C16 C17 H17 125.4 . .
N6 C18 C19 110.9(4) . .
N6 C18 H18 124.6 . .
C19 C18 H18 124.6 . .
C20 C19 C18 105.0(4) . .
C20 C19 H19 127.5 . .
C18 C19 H19 127.5 . .
N7 C20 C19 109.5(4) . .
N7 C20 H20 125.3 . .
C19 C20 H20 125.3 . .
N8 C21 C22 109.9(4) . .
N8 C21 H21 125.1 . .
C22 C21 H21 125.1 . .
C23 C22 C21 105.2(4) . .
C23 C22 H22 127.4 . .
C21 C22 H22 127.4 . .
N9 C23 C22 109.1(4) . .
N9 C23 H23 125.4 . .
C22 C23 H23 125.4 . .
C25 C24 C29 115.9(4) . .
C25 C24 B2 120.6(4) . .
C29 C24 B2 122.8(5) . .
C26 C25 C24 122.4(5) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C27 C26 C25 120.4(6) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C26 C27 C28 120.4(6) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C29 119.4(6) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C24 C29 C28 121.4(6) . .
C24 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
N11 C30 C31 117.8(4) . .
N11 C30 B4 119.3(4) . .
C31 C30 B4 122.7(4) . .
C32 C31 C30 122.3(4) . .
C32 C31 H31 118.9 . .
C30 C31 H31 118.9 . .
C31 C32 C33 119.0(5) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C32 C33 C34 120.2(4) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
N11 C34 C33 119.0(4) . .
N11 C34 B3 116.9(3) . .
C33 C34 B3 123.9(4) . .
N12 C35 C36 110.0(4) . .
N12 C35 H35 125.0 . .
C36 C35 H35 125.0 . .
C37 C36 C35 104.4(4) . .
C37 C36 H36 127.8 . .
C35 C36 H36 127.8 . .
N13 C37 C36 110.0(4) . .
N13 C37 H37 125.0 . .
C36 C37 H37 125.0 . .
N14 C38 C39 111.0(3) . .
N14 C38 H38 124.5 . .
C39 C38 H38 124.5 . .
C38 C39 C40 105.3(3) . .
C38 C39 H39 127.4 . .
C40 C39 H39 127.4 . .
N15 C40 C39 108.4(4) . .
N15 C40 H40 125.8 . .
C39 C40 H40 125.8 . .
C42 C41 C46 116.0(3) . .
C42 C41 B3 121.8(3) . .
C46 C41 B3 121.7(3) . .
C43 C42 C41 121.8(4) . .
C43 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
C44 C43 C42 120.4(4) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C45 C44 C43 119.3(4) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C46 C45 C44 120.8(4) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C45 C46 C41 121.5(4) . .
C45 C46 H46 119.3 . .
C41 C46 H46 119.3 . .
C48A C47 C52A 119.1(4) . .
C48B C47 C52B 108.9(6) . .
C48A C47 B4 120.7(3) . .
C52A C47 B4 119.8(3) . .
C48B C47 B4 120.9(5) . .
C52B C47 B4 128.9(5) . .
C49A C50A C51A 119.9(5) . .
C49A C50A H50A 120.1 . .
C51A C50A H50A 120.1 . .
C47 C52A C51A 121.4(5) . .
C47 C52A H52A 119.3 . .
C51A C52A H52A 119.3 . .
C47 C48A C49A 120.0(5) . .
C47 C48A H48A 120.0 . .
C49A C48A H48A 120.0 . .
C50A C49A C48A 120.5(5) . .
C50A C49A H49A 119.7 . .
C48A C49A H49A 119.7 . .
C52A C51A C50A 119.1(5) . .
C52A C51A H51A 120.4 . .
C50A C51A H51A 120.4 . .
C49B C50B C51B 119.5(11) . .
C49B C50B H50B 120.3 . .
C51B C50B H50B 120.3 . .
C50B C49B C48B 119.2(10) . .
C50B C49B H49B 120.4 . .
C48B C49B H49B 120.4 . .
C51B C52B C47 130.3(9) . .
C51B C52B H52B 114.9 . .
C47 C52B H52B 114.9 . .
C49B C48B C47 126.5(8) . .
C49B C48B H48B 116.7 . .
C47 C48B H48B 116.7 . .
C52B C51B C50B 115.6(11) . .
C52B C51B H51B 122.2 . .
C50B C51B H51B 122.2 . .
N18 C53 C54 110.5(4) . .
N18 C53 H53 124.8 . .
C54 C53 H53 124.8 . .
C55 C54 C53 104.4(4) . .
C55 C54 H54 127.8 . .
C53 C54 H54 127.8 . .
N19 C55 C54 109.9(4) . .
N19 C55 H55 125.1 . .
C54 C55 H55 125.1 . .
N16 C56A C57A 111.9(8) . .
N16 C56A H56A 124.0 . .
C57A C56A H56A 124.0 . .
C56A C57A C58A 107.7(8) . .
C56A C57A H57A 126.1 . .
C58A C57A H57A 126.1 . .
C57A C58A N17 102.1(7) . .
C57A C58A H58A 129.0 . .
N17 C58A H58A 129.0 . .
N16 C56B C57B 108.1(5) . .
N16 C56B H56B 126.0 . .
C57B C56B H56B 126.0 . .
C56B C57B C58B 105.6(5) . .
C56B C57B H57B 127.2 . .
C58B C57B H57B 127.2 . .
N17 C58B C57B 109.3(5) . .
N17 C58B H58B 125.3 . .
C57B C58B H58B 125.3 . .
N10 C59 C60 121.1(4) . .
N10 C59 C66 121.6(4) . .
C60 C59 C66 117.3(3) . .
C61 C60 C59 121.6(4) . .
C61 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
C63 C61 C60 122.1(4) . .
C63 C61 C62 119.2(4) . .
C60 C61 C62 118.6(4) . .
F2B C62 F1B 117.1(13) . .
F1A C62 F3A 105.8(4) . .
F1A C62 F2A 103.5(4) . .
F3A C62 F2A 103.4(4) . .
F2B C62 F3B 107.5(13) . .
F1B C62 F3B 106.5(13) . .
F2B C62 C61 110.4(10) . .
F1B C62 C61 109.6(8) . .
F1A C62 C61 114.3(4) . .
F3A C62 C61 114.3(4) . .
F2A C62 C61 114.4(4) . .
F3B C62 C61 104.9(8) . .
C61 C63 C64 118.5(4) . .
C61 C63 H63 120.7 . .
C64 C63 H63 120.7 . .
C63 C64 C66 121.3(4) . .
C63 C64 C65 114.0(4) . .
C66 C64 C65 124.4(4) . .
F4 C65 F5 105.8(4) . .
F4 C65 F6 105.1(4) . .
F5 C65 F6 104.5(3) . .
F4 C65 C64 112.9(3) . .
F5 C65 C64 112.6(4) . .
F6 C65 C64 115.0(4) . .
C64 C66 C59 119.2(4) . .
C64 C66 C67 122.9(4) . .
C59 C66 C67 117.9(3) . .
C68 C67 C74 119.6(4) . .
C68 C67 C66 121.9(4) . .
C74 C67 C66 118.5(4) . .
C70 C68 C67 121.3(5) . .
C70 C68 C69 115.7(4) . .
C67 C68 C69 122.8(4) . .
F8 C69 F7 106.0(4) . .
F8 C69 F9 106.3(4) . .
F7 C69 F9 105.6(4) . .
F8 C69 C68 116.0(4) . .
F7 C69 C68 110.6(4) . .
F9 C69 C68 111.6(4) . .
C68 C70 C71 119.0(4) . .
C68 C70 H70 120.5 . .
C71 C70 H70 120.5 . .
C73 C71 C70 121.6(4) . .
C73 C71 C72 119.3(5) . .
C70 C71 C72 119.0(4) . .
F12A C72 F11A 110.9(6) . .
F11B C72 F10B 105.2(10) 1_566 1_566
F12A C72 F10A 102.2(6) . .
F11A C72 F10A 100.9(5) . .
F11B C72 F12B 106.8(10) 1_566 1_566
F10B C72 F12B 96.4(9) 1_566 1_566
F11B C72 C71 118.3(9) 1_566 .
F12A C72 C71 115.8(4) . .
F11A C72 C71 114.9(5) . .
F10B C72 C71 116.9(6) 1_566 .
F10A C72 C71 110.2(5) . .
F12B C72 C71 110.7(6) 1_566 .
C71 C73 C74 121.8(5) . .
C71 C73 H73 119.1 . .
C74 C73 H73 119.1 . .
N20 C74 C73 121.8(4) . .
N20 C74 C67 121.6(4) . .
C73 C74 C67 116.6(4) . .
N5 B1 N3 101.9(3) . .
N5 B1 C6 113.0(3) . .
N3 B1 C6 113.4(3) . .
N5 B1 C5 107.9(3) . .
N3 B1 C5 107.9(3) . .
C6 B1 C5 112.1(3) . .
N7 B2 N9 103.1(3) . .
N7 B2 C24 115.8(4) . .
N9 B2 C24 112.8(4) . .
N7 B2 C1 106.4(3) . .
N9 B2 C1 107.6(3) . .
C24 B2 C1 110.6(3) . .
N13 B3 N15 104.9(3) . .
N13 B3 C41 106.5(3) . .
N15 B3 C41 115.2(3) . .
N13 B3 C34 108.3(3) . .
N15 B3 C34 103.4(3) . .
C41 B3 C34 117.7(3) . .
N19 B4 N17 102.4(4) . .
N19 B4 C30 110.0(3) . .
N17 B4 C30 105.5(3) . .
N19 B4 C47 109.5(4) . .
N17 B4 C47 115.8(3) . .
C30 B4 C47 113.1(4) . .
C80 C75 C76 119.6(6) . .
C80 C75 H75 120.2 . .
C76 C75 H75 120.2 . .
C75 C76 C77 120.2(6) . .
C75 C76 H76 119.9 . .
C77 C76 H76 119.9 . .
C78 C77 C76 119.5(6) . .
C78 C77 H77 120.2 . .
C76 C77 H77 120.2 . .
C77 C78 C79 120.6(6) . .
C77 C78 H78 119.7 . .
C79 C78 H78 119.7 . .
C80 C79 C78 118.9(6) . .
C80 C79 H79 120.5 . .
C78 C79 H79 120.5 . .
C75 C80 C79 121.1(5) . .
C75 C80 H80 119.4 . .
C79 C80 H80 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N8 1.941(3) .
Co1 N6 1.948(4) .
Co1 N4 1.951(3) .
Co1 N2 1.955(3) .
Co1 N1 1.969(3) .
Co1 N10 1.972(3) .
Co2 N12 1.927(3) .
Co2 N18 1.940(4) .
Co2 N16 1.949(3) .
Co2 N20 1.952(4) .
Co2 N14 1.955(3) .
Co2 N11 2.000(3) .
F3A C62 1.344(5) .
F2A C62 1.360(6) .
F1A C62 1.328(6) .
F2B C62 1.173(16) .
F1B C62 1.274(16) .
F3B C62 1.445(17) .
F4 C65 1.333(5) .
F5 C65 1.348(5) .
F6 C65 1.363(5) .
F7 C69 1.348(5) .
F8 C69 1.333(6) .
F9 C69 1.351(5) .
F11A C72 1.329(4) .
F12A C72 1.325(5) .
F10A C72 1.364(4) .
F12B C72 1.428(14) 1_544
F10B C72 1.342(13) 1_544
F11B C72 1.237(15) 1_544
N1 C5 1.359(5) .
N1 C1 1.362(5) .
N2 C12 1.334(5) .
N2 N3 1.370(4) .
N3 C14 1.332(5) .
N3 B1 1.572(5) .
N4 C15 1.332(6) .
N4 N5 1.362(4) .
N5 C17 1.337(6) .
N5 B1 1.555(6) .
N6 C18 1.335(5) .
N6 N7 1.368(5) .
N7 C20 1.335(5) .
N7 B2 1.558(6) .
N8 C21 1.342(5) .
N8 N9 1.361(4) .
N9 C23 1.335(5) .
N9 B2 1.572(5) .
N10 C59 1.376(5) .
N10 H1N 0.840(5) .
N11 C34 1.360(5) .
N11 C30 1.374(5) .
N12 C35 1.331(5) .
N12 N13 1.363(4) .
N13 C37 1.342(5) .
N13 B3 1.565(6) .
N14 C38 1.336(5) .
N14 N15 1.357(4) .
N15 C40 1.346(5) .
N15 B3 1.565(5) .
N16 N17 1.379(5) .
N16 C56B 1.382(6) .
N16 C56A 1.432(9) .
N17 C58B 1.349(7) .
N17 C58A 1.480(13) .
N17 B4 1.566(6) .
N18 C53 1.335(6) .
N18 N19 1.371(4) .
N19 C55 1.338(6) .
N19 B4 1.566(7) .
N20 C74 1.364(5) .
N20 H2N 0.840(5) .
C1 C2 1.384(5) .
C1 B2 1.629(6) .
C2 C3 1.386(6) .
C2 H2 0.9300 .
C3 C4 1.368(6) .
C3 H3 0.9300 .
C4 C5 1.401(5) .
C4 H4 0.9300 .
C5 B1 1.609(6) .
C6 C7 1.397(6) .
C6 C11 1.398(6) .
C6 B1 1.599(5) .
C7 C8 1.388(6) .
C7 H7 0.9300 .
C8 C9 1.351(6) .
C8 H8 0.9300 .
C9 C10 1.383(6) .
C9 H9 0.9300 .
C10 C11 1.384(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.368(6) .
C12 H12 0.9300 .
C13 C14 1.371(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.366(6) .
C15 H15 0.9300 .
C16 C17 1.369(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.366(6) .
C18 H18 0.9300 .
C19 C20 1.359(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.377(6) .
C21 H21 0.9300 .
C22 C23 1.372(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.407(7) .
C24 C29 1.409(6) .
C24 B2 1.598(7) .
C25 C26 1.372(7) .
C25 H25 0.9300 .
C26 C27 1.369(9) .
C26 H26 0.9300 .
C27 C28 1.377(9) .
C27 H27 0.9300 .
C28 C29 1.409(9) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.384(7) .
C30 B4 1.605(7) .
C31 C32 1.347(7) .
C31 H31 0.9300 .
C32 C33 1.379(6) .
C32 H32 0.9300 .
C33 C34 1.389(6) .
C33 H33 0.9300 .
C34 B3 1.616(6) .
C35 C36 1.396(6) .
C35 H35 0.9300 .
C36 C37 1.364(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.361(6) .
C38 H38 0.9300 .
C39 C40 1.370(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.394(5) .
C41 C46 1.422(5) .
C41 B3 1.609(6) .
C42 C43 1.387(6) .
C42 H42 0.9300 .
C43 C44 1.378(6) .
C43 H43 0.9300 .
C44 C45 1.374(6) .
C44 H44 0.9300 .
C45 C46 1.372(6) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48A 1.3890(11) .
C47 C52A 1.3897(11) .
C47 C48B 1.3900(11) .
C47 C52B 1.3903(11) .
C47 B4 1.605(6) .
C50A C49A 1.3900(11) .
C50A C51A 1.3900(11) .
C50A H50A 0.9300 .
C52A C51A 1.3898(11) .
C52A H52A 0.9300 .
C48A C49A 1.3900(11) .
C48A H48A 0.9300 .
C49A H49A 0.9300 .
C51A H51A 0.9300 .
C50B C49B 1.3898(11) .
C50B C51B 1.3899(11) .
C50B H50B 0.9300 .
C49B C48B 1.3900(11) .
C49B H49B 0.9300 .
C52B C51B 1.3898(11) .
C52B H52B 0.9300 .
C48B H48B 0.9300 .
C51B H51B 0.9300 .
C53 C54 1.385(6) .
C53 H53 0.9300 .
C54 C55 1.372(7) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56A C57A 1.444(9) .
C56A H56A 0.9300 .
C57A C58A 1.445(9) .
C57A H57A 0.9300 .
C58A H58A 0.9300 .
C56B C57B 1.409(7) .
C56B H56B 0.9300 .
C57B C58B 1.410(7) .
C57B H57B 0.9300 .
C58B H58B 0.9300 .
C59 C60 1.402(6) .
C59 C66 1.435(6) .
C60 C61 1.376(5) .
C60 H60 0.9300 .
C61 C63 1.365(6) .
C61 C62 1.491(6) .
C63 C64 1.398(6) .
C63 H63 0.9300 .
C64 C66 1.409(5) .
C64 C65 1.481(6) .
C66 C67 1.500(6) .
C67 C68 1.415(6) .
C67 C74 1.431(6) .
C68 C70 1.375(7) .
C68 C69 1.500(7) .
C70 C71 1.379(7) .
C70 H70 0.9300 .
C71 C73 1.374(6) .
C71 C72 1.474(7) .
C72 F11B 1.237(15) 1_566
C72 F10B 1.342(13) 1_566
C72 F12B 1.428(14) 1_566
C73 C74 1.411(6) .
C73 H73 0.9300 .
C75 C80 1.357(8) .
C75 C76 1.381(9) .
C75 H75 0.9300 .
C76 C77 1.383(10) .
C76 H76 0.9300 .
C77 C78 1.360(9) .
C77 H77 0.9300 .
C78 C79 1.389(8) .
C78 H78 0.9300 .
C79 C80 1.372(8) .
C79 H79 0.9300 .
C80 H80 0.9300 .
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_4
C12 N2 N3 C14 0.1(5) .
Co1 N2 N3 C14 -169.7(3) .
C12 N2 N3 B1 166.2(4) .
Co1 N2 N3 B1 -3.6(5) .
C15 N4 N5 C17 -0.7(4) .
Co1 N4 N5 C17 163.9(3) .
C15 N4 N5 B1 -171.7(4) .
Co1 N4 N5 B1 -7.1(4) .
C18 N6 N7 C20 0.2(4) .
Co1 N6 N7 C20 -168.9(3) .
C18 N6 N7 B2 177.6(3) .
Co1 N6 N7 B2 8.5(4) .
C21 N8 N9 C23 -0.7(4) .
Co1 N8 N9 C23 168.5(3) .
C21 N8 N9 B2 -173.5(3) .
Co1 N8 N9 B2 -4.3(4) .
C35 N12 N13 C37 1.7(4) .
Co2 N12 N13 C37 -176.8(2) .
C35 N12 N13 B3 -175.2(3) .
Co2 N12 N13 B3 6.4(4) .
C38 N14 N15 C40 -2.8(4) .
Co2 N14 N15 C40 176.4(3) .
C38 N14 N15 B3 -180.0(3) .
Co2 N14 N15 B3 -0.8(4) .
C56B N16 N17 C58B -0.9(4) .
Co2 N16 N17 C58B 159.0(3) .
C56A N16 N17 C58A 1.5(4) .
Co2 N16 N17 C58A -171.3(4) .
C56B N16 N17 B4 -169.1(4) .
C56A N16 N17 B4 163.6(5) .
Co2 N16 N17 B4 -9.2(5) .
C53 N18 N19 C55 0.9(4) .
Co2 N18 N19 C55 -169.4(3) .
C53 N18 N19 B4 170.6(3) .
Co2 N18 N19 B4 0.3(4) .
C5 N1 C1 C2 3.0(6) .
Co1 N1 C1 C2 -174.6(3) .
C5 N1 C1 B2 -179.3(4) .
Co1 N1 C1 B2 3.1(5) .
N1 C1 C2 C3 -1.3(6) .
B2 C1 C2 C3 -179.0(4) .
C1 C2 C3 C4 -0.7(7) .
C2 C3 C4 C5 1.2(7) .
C1 N1 C5 C4 -2.5(6) .
Co1 N1 C5 C4 175.1(3) .
C1 N1 C5 B1 179.4(4) .
Co1 N1 C5 B1 -3.0(5) .
C3 C4 C5 N1 0.4(6) .
C3 C4 C5 B1 178.4(4) .
C11 C6 C7 C8 6.1(6) .
B1 C6 C7 C8 177.8(4) .
C6 C7 C8 C9 -1.4(7) .
C7 C8 C9 C10 -3.7(7) .
C8 C9 C10 C11 3.8(7) .
C9 C10 C11 C6 1.3(7) .
C7 C6 C11 C10 -6.0(6) .
B1 C6 C11 C10 -177.7(4) .
N3 N2 C12 C13 0.5(5) .
Co1 N2 C12 C13 169.1(3) .
N2 C12 C13 C14 -0.9(6) .
N2 N3 C14 C13 -0.7(5) .
B1 N3 C14 C13 -163.7(4) .
C12 C13 C14 N3 1.0(6) .
N5 N4 C15 C16 0.0(5) .
Co1 N4 C15 C16 -162.4(3) .
N4 C15 C16 C17 0.7(6) .
N4 N5 C17 C16 1.2(5) .
B1 N5 C17 C16 170.5(4) .
C15 C16 C17 N5 -1.2(5) .
N7 N6 C18 C19 1.0(4) .
Co1 N6 C18 C19 168.5(3) .
N6 C18 C19 C20 -1.9(5) .
N6 N7 C20 C19 -1.4(4) .
B2 N7 C20 C19 -178.2(4) .
C18 C19 C20 N7 2.0(5) .
N9 N8 C21 C22 -0.1(4) .
Co1 N8 C21 C22 -167.9(3) .
N8 C21 C22 C23 0.9(5) .
N8 N9 C23 C22 1.3(4) .
B2 N9 C23 C22 172.6(4) .
C21 C22 C23 N9 -1.3(5) .
C29 C24 C25 C26 4.1(6) .
B2 C24 C25 C26 174.9(4) .
C24 C25 C26 C27 -2.2(7) .
C25 C26 C27 C28 -0.7(8) .
C26 C27 C28 C29 1.4(8) .
C25 C24 C29 C28 -3.4(7) .
B2 C24 C29 C28 -174.0(4) .
C27 C28 C29 C24 0.8(8) .
C34 N11 C30 C31 -4.1(6) .
Co2 N11 C30 C31 167.3(3) .
C34 N11 C30 B4 -178.6(4) .
Co2 N11 C30 B4 -7.2(5) .
N11 C30 C31 C32 -0.7(7) .
B4 C30 C31 C32 173.6(5) .
C30 C31 C32 C33 2.1(8) .
C31 C32 C33 C34 1.2(7) .
C30 N11 C34 C33 7.3(6) .
Co2 N11 C34 C33 -163.9(3) .
C30 N11 C34 B3 -176.9(3) .
Co2 N11 C34 B3 11.9(4) .
C32 C33 C34 N11 -5.8(6) .
C32 C33 C34 B3 178.7(4) .
N13 N12 C35 C36 -1.7(5) .
Co2 N12 C35 C36 176.4(3) .
N12 C35 C36 C37 1.0(5) .
N12 N13 C37 C36 -1.0(4) .
B3 N13 C37 C36 175.4(4) .
C35 C36 C37 N13 0.0(5) .
N15 N14 C38 C39 2.3(4) .
Co2 N14 C38 C39 -176.7(3) .
N14 C38 C39 C40 -1.0(5) .
N14 N15 C40 C39 2.2(4) .
B3 N15 C40 C39 178.8(4) .
C38 C39 C40 N15 -0.8(4) .
C46 C41 C42 C43 -5.1(6) .
B3 C41 C42 C43 -176.9(4) .
C41 C42 C43 C44 1.3(7) .
C42 C43 C44 C45 3.1(7) .
C43 C44 C45 C46 -3.4(7) .
C44 C45 C46 C41 -0.7(7) .
C42 C41 C46 C45 4.8(6) .
B3 C41 C46 C45 176.6(4) .
C48A C47 C52A C51A -0.5(4) .
B4 C47 C52A C51A -174.0(4) .
C52A C47 C48A C49A 0.2(2) .
B4 C47 C48A C49A 173.7(4) .
C51A C50A C49A C48A 0.0(5) .
C47 C48A C49A C50A 0.0(2) .
C47 C52A C51A C50A 0.5(6) .
C49A C50A C51A C52A -0.3(6) .
C51B C50B C49B C48B -0.5(5) .
C48B C47 C52B C51B 1.3(6) .
B4 C47 C52B C51B 168.1(6) .
C50B C49B C48B C47 0.1(2) .
C52B C47 C48B C49B -0.4(2) .
B4 C47 C48B C49B -168.5(4) .
C47 C52B C51B C50B -1.7(8) .
C49B C50B C51B C52B 1.2(7) .
N19 N18 C53 C54 0.4(4) .
Co2 N18 C53 C54 169.0(3) .
N18 C53 C54 C55 -1.4(5) .
N18 N19 C55 C54 -1.8(5) .
B4 N19 C55 C54 -169.8(4) .
C53 C54 C55 N19 2.0(5) .
N17 N16 C56A C57A -1.1(3) .
Co2 N16 C56A C57A 170.2(5) .
N16 C56A C57A C58A 0.35(17) .
C56A C57A C58A N17 0.53(16) .
N16 N17 C58A C57A -1.3(3) .
B4 N17 C58A C57A -161.7(5) .
N17 N16 C56B C57B 0.5(3) .
Co2 N16 C56B C57B -158.1(3) .
N16 C56B C57B C58B 0.00(17) .
N16 N17 C58B C57B 0.9(3) .
B4 N17 C58B C57B 166.5(5) .
C56B C57B C58B N17 -0.56(18) .
Co1 N10 C59 C60 -27.1(6) .
Co1 N10 C59 C66 152.9(3) .
N10 C59 C60 C61 179.0(4) .
C66 C59 C60 C61 -1.0(6) .
C59 C60 C61 C63 0.1(6) .
C59 C60 C61 C62 -178.0(4) .
C63 C61 C62 F2B 85.3(12) .
C60 C61 C62 F2B -96.5(12) .
C63 C61 C62 F1B -144.4(11) .
C60 C61 C62 F1B 33.8(12) .
C63 C61 C62 F1A -90.6(5) .
C60 C61 C62 F1A 87.6(5) .
C63 C61 C62 F3A 31.5(6) .
C60 C61 C62 F3A -150.4(4) .
C63 C61 C62 F2A 150.3(4) .
C60 C61 C62 F2A -31.5(6) .
C63 C61 C62 F3B -30.3(11) .
C60 C61 C62 F3B 147.8(10) .
C60 C61 C63 C64 0.5(6) .
C62 C61 C63 C64 178.6(4) .
C61 C63 C64 C66 -0.2(6) .
C61 C63 C64 C65 -174.4(4) .
C63 C64 C65 F4 77.0(5) .
C66 C64 C65 F4 -96.9(5) .
C63 C64 C65 F5 -42.7(5) .
C66 C64 C65 F5 143.4(4) .
C63 C64 C65 F6 -162.3(4) .
C66 C64 C65 F6 23.7(6) .
C63 C64 C66 C59 -0.7(6) .
C65 C64 C66 C59 172.8(4) .
C63 C64 C66 C67 176.7(4) .
C65 C64 C66 C67 -9.9(6) .
N10 C59 C66 C64 -178.7(4) .
C60 C59 C66 C64 1.2(5) .
N10 C59 C66 C67 3.8(6) .
C60 C59 C66 C67 -176.2(4) .
C64 C66 C67 C68 89.7(5) .
C59 C66 C67 C68 -93.0(5) .
C64 C66 C67 C74 -92.6(5) .
C59 C66 C67 C74 84.8(4) .
C74 C67 C68 C70 -4.0(6) .
C66 C67 C68 C70 173.7(4) .
C74 C67 C68 C69 169.6(4) .
C66 C67 C68 C69 -12.6(6) .
C70 C68 C69 F8 -156.3(4) .
C67 C68 C69 F8 29.7(5) .
C70 C68 C69 F7 83.0(5) .
C67 C68 C69 F7 -91.0(5) .
C70 C68 C69 F9 -34.3(5) .
C67 C68 C69 F9 151.7(4) .
C67 C68 C70 C71 1.7(6) .
C69 C68 C70 C71 -172.4(4) .
C68 C70 C71 C73 1.3(7) .
C68 C70 C71 C72 178.5(4) .
C73 C71 C72 F11B 164.2(11) 1_566
C70 C71 C72 F11B -13.0(12) 1_566
C73 C71 C72 F12A -16.6(7) .
C70 C71 C72 F12A 166.2(6) .
C73 C71 C72 F11A -148.0(5) .
C70 C71 C72 F11A 34.7(7) .
C73 C71 C72 F10B 36.9(10) 1_566
C70 C71 C72 F10B -140.3(8) 1_566
C73 C71 C72 F10A 98.8(6) .
C70 C71 C72 F10A -78.4(6) .
C73 C71 C72 F12B -72.1(9) 1_566
C70 C71 C72 F12B 110.7(9) 1_566
C70 C71 C73 C74 -2.0(7) .
C72 C71 C73 C74 -179.2(4) .
Co2 N20 C74 C73 -22.3(6) .
Co2 N20 C74 C67 157.1(3) .
C71 C73 C74 N20 179.1(4) .
C71 C73 C74 C67 -0.4(6) .
C68 C67 C74 N20 -176.2(4) .
C66 C67 C74 N20 6.0(6) .
C68 C67 C74 C73 3.3(6) .
C66 C67 C74 C73 -174.6(3) .
C17 N5 B1 N3 -104.7(4) .
N4 N5 B1 N3 63.8(4) .
C17 N5 B1 C6 17.3(6) .
N4 N5 B1 C6 -174.2(3) .
C17 N5 B1 C5 141.9(4) .
N4 N5 B1 C5 -49.7(4) .
C14 N3 B1 N5 105.0(5) .
N2 N3 B1 N5 -56.9(4) .
C14 N3 B1 C6 -16.8(7) .
N2 N3 B1 C6 -178.7(3) .
C14 N3 B1 C5 -141.6(4) .
N2 N3 B1 C5 56.6(4) .
C7 C6 B1 N5 36.8(5) .
C11 C6 B1 N5 -152.1(4) .
C7 C6 B1 N3 152.1(4) .
C11 C6 B1 N3 -36.7(6) .
C7 C6 B1 C5 -85.4(5) .
C11 C6 B1 C5 85.7(5) .
N1 C5 B1 N5 55.9(4) .
C4 C5 B1 N5 -122.1(4) .
N1 C5 B1 N3 -53.5(5) .
C4 C5 B1 N3 128.4(4) .
N1 C5 B1 C6 -179.0(3) .
C4 C5 B1 C6 2.9(6) .
C20 N7 B2 N9 113.7(4) .
N6 N7 B2 N9 -62.8(4) .
C20 N7 B2 C24 -9.9(6) .
N6 N7 B2 C24 173.5(3) .
C20 N7 B2 C1 -133.2(4) .
N6 N7 B2 C1 50.3(4) .
C23 N9 B2 N7 -110.1(5) .
N8 N9 B2 N7 60.7(4) .
C23 N9 B2 C24 15.5(6) .
N8 N9 B2 C24 -173.7(3) .
C23 N9 B2 C1 137.8(4) .
N8 N9 B2 C1 -51.5(4) .
C25 C24 B2 N7 157.9(4) .
C29 C24 B2 N7 -32.0(5) .
C25 C24 B2 N9 39.5(5) .
C29 C24 B2 N9 -150.4(4) .
C25 C24 B2 C1 -81.1(5) .
C29 C24 B2 C1 89.1(5) .
N1 C1 B2 N7 -57.6(4) .
C2 C1 B2 N7 120.1(4) .
N1 C1 B2 N9 52.4(5) .
C2 C1 B2 N9 -129.9(4) .
N1 C1 B2 C24 175.9(4) .
C2 C1 B2 C24 -6.4(6) .
C37 N13 B3 N15 -123.7(4) .
N12 N13 B3 N15 52.3(4) .
C37 N13 B3 C41 -1.1(5) .
N12 N13 B3 C41 174.9(3) .
C37 N13 B3 C34 126.4(4) .
N12 N13 B3 C34 -57.6(4) .
C40 N15 B3 N13 129.5(4) .
N14 N15 B3 N13 -54.1(4) .
C40 N15 B3 C41 12.8(6) .
N14 N15 B3 C41 -170.9(3) .
C40 N15 B3 C34 -117.0(4) .
N14 N15 B3 C34 59.3(4) .
C42 C41 B3 N13 89.6(5) .
C46 C41 B3 N13 -81.8(4) .
C42 C41 B3 N15 -154.6(4) .
C46 C41 B3 N15 34.0(6) .
C42 C41 B3 C34 -32.2(6) .
C46 C41 B3 C34 156.5(4) .
N11 C34 B3 N13 45.2(4) .
C33 C34 B3 N13 -139.2(4) .
N11 C34 B3 N15 -65.7(4) .
C33 C34 B3 N15 109.9(4) .
N11 C34 B3 C41 166.0(3) .
C33 C34 B3 C41 -18.4(6) .
C55 N19 B4 N17 107.7(5) .
N18 N19 B4 N17 -59.2(4) .
C55 N19 B4 C30 -140.5(4) .
N18 N19 B4 C30 52.6(4) .
C55 N19 B4 C47 -15.7(6) .
N18 N19 B4 C47 177.4(3) .
C58B N17 B4 N19 -101.3(5) .
N16 N17 B4 N19 63.4(4) .
C58A N17 B4 N19 -136.4(5) .
C58B N17 B4 C30 143.6(4) .
N16 N17 B4 C30 -51.7(5) .
C58A N17 B4 C30 108.4(5) .
C58B N17 B4 C47 17.8(7) .
N16 N17 B4 C47 -177.6(3) .
C58A N17 B4 C47 -17.4(7) .
N11 C30 B4 N19 -48.0(5) .
C31 C30 B4 N19 137.8(4) .
N11 C30 B4 N17 61.8(5) .
C31 C30 B4 N17 -112.4(4) .
N11 C30 B4 C47 -170.7(3) .
C31 C30 B4 C47 15.1(6) .
C48A C47 B4 N19 144.2(3) .
C52A C47 B4 N19 -42.3(5) .
C48B C47 B4 N19 76.6(5) .
C52B C47 B4 N19 -88.8(6) .
C48A C47 B4 N17 29.2(5) .
C52A C47 B4 N17 -157.4(4) .
C48B C47 B4 N17 -38.4(6) .
C52B C47 B4 N17 156.1(5) .
C48A C47 B4 C30 -92.7(4) .
C52A C47 B4 C30 80.7(5) .
C48B C47 B4 C30 -160.3(4) .
C52B C47 B4 C30 34.2(6) .
C80 C75 C76 C77 1.7(9) .
C75 C76 C77 C78 -0.6(10) .
C76 C77 C78 C79 -0.9(9) .
C77 C78 C79 C80 1.1(8) .
C76 C75 C80 C79 -1.5(8) .
C78 C79 C80 C75 0.1(8) .
