#------------------------------------------------------------------------------
#$Date: 2019-11-26 16:15:39 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/93/4089378.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_4089378
loop_
_publ_author_name
'Dugan, Thomas R.'
'Goldberg, Jonathan M.'
'Brennessel, William W.'
'Holland, Patrick L.'
_publ_section_title
;
 Low-Coordinate Cobalt Fluoride Complexes: Synthesis, Reactions, and
 Production from C--F Activation Reactions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1349
_journal_paper_doi               10.1021/om200991k
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C70 H108 Co2 N4, C6 D6'
_chemical_formula_sum            'C76 H108 Co2 D6 N4'
_chemical_formula_weight         1207.61
_chemical_name_common            '[L(tBu)Co(H)]2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.582(2)
_cell_angle_beta                 94.212(2)
_cell_angle_gamma                117.175(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2671(6)
_cell_length_b                   13.3398(7)
_cell_length_c                   23.7920(17)
_cell_measurement_reflns_used    3781
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      38.15
_cell_measurement_theta_min      2.78
_cell_volume                     3380.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0767
_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       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            92575
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         26825
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+1.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                16603
_reflns_number_total             26825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200991k_si_002.cif
_cod_data_source_block           '[L(tBu)Co(H)]2'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4089378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.05545(2) 0.74836(2) 0.287048(11) 0.01728(6) Uani 1 1 d . D .
Co2 Co 0.12172(2) 0.88286(2) 0.220053(12) 0.02165(6) Uani 1 1 d . D .
H1 H 0.0180 0.7722 0.2282 0.043 Uiso 0.50 1 d PR A 1
H2 H 0.1681 0.8764 0.2867 0.043 Uiso 0.50 1 d PR A 1
H1' H 0.0404 0.8563 0.2716 0.043 Uiso 0.50 1 d PR A 5
H2' H 0.1060 0.7563 0.2239 0.043 Uiso 0.50 1 d PR A 5
N11 N 0.14547(14) 0.75204(13) 0.35973(6) 0.0208(3) Uani 1 1 d . . .
N21 N -0.09173(14) 0.59854(13) 0.28426(7) 0.0185(3) Uani 1 1 d D . .
C11 C 0.22814(19) 0.63804(19) 0.41280(9) 0.0292(4) Uani 1 1 d U . .
C21 C 0.12957(17) 0.65109(16) 0.37280(8) 0.0223(4) Uani 1 1 d . B .
C31 C 0.02511(17) 0.54796(15) 0.34798(8) 0.0215(4) Uani 1 1 d . . .
H31A H 0.0297 0.4814 0.3546 0.026 Uiso 1 1 calc R B .
C41 C -0.08756(17) 0.52445(15) 0.31433(8) 0.0186(3) Uani 1 1 d . B .
C51 C -0.19768(18) 0.40683(15) 0.31987(9) 0.0233(4) Uani 1 1 d . . .
C61 C 0.3130(3) 0.7338(3) 0.46352(14) 0.0452(8) Uani 0.815(3) 1 d PU B 1
H61A H 0.3644 0.8035 0.4495 0.068 Uiso 0.815(3) 1 calc PR B 1
H61B H 0.3666 0.7098 0.4838 0.068 Uiso 0.815(3) 1 calc PR B 1
H61C H 0.2627 0.7500 0.4899 0.068 Uiso 0.815(3) 1 calc PR B 1
C71 C 0.1669(3) 0.5285(3) 0.44174(13) 0.0433(8) Uani 0.815(3) 1 d P B 1
H71A H 0.2308 0.5281 0.4688 0.065 Uiso 0.815(3) 1 calc PR B 1
H71B H 0.1302 0.4581 0.4118 0.065 Uiso 0.815(3) 1 calc PR B 1
H71C H 0.1021 0.5320 0.4624 0.065 Uiso 0.815(3) 1 calc PR B 1
C81 C 0.3088(3) 0.6100(3) 0.37367(13) 0.0416(7) Uani 0.815(3) 1 d P B 1
H81A H 0.3556 0.6758 0.3560 0.062 Uiso 0.815(3) 1 calc PR B 1
H81B H 0.2555 0.5422 0.3434 0.062 Uiso 0.815(3) 1 calc PR B 1
H81C H 0.3667 0.5942 0.3966 0.062 Uiso 0.815(3) 1 calc PR B 1
C61' C 0.2435(12) 0.5445(10) 0.3840(6) 0.030(3) Uani 0.185(3) 1 d PU B 5
H61D H 0.2632 0.5565 0.3456 0.046 Uiso 0.185(3) 1 calc PR B 5
H61E H 0.1665 0.4723 0.3804 0.046 Uiso 0.185(3) 1 calc PR B 5
H61F H 0.3114 0.5406 0.4063 0.046 Uiso 0.185(3) 1 calc PR B 5
C71' C 0.3652(13) 0.7518(13) 0.4146(6) 0.0433(8) Uani 0.185(3) 1 d P B 5
H71D H 0.3876 0.7508 0.3759 0.065 Uiso 0.185(3) 1 calc PR B 5
H71E H 0.4284 0.7490 0.4411 0.065 Uiso 0.185(3) 1 calc PR B 5
H71F H 0.3602 0.8225 0.4280 0.065 Uiso 0.185(3) 1 calc PR B 5
C81' C 0.2026(13) 0.6447(14) 0.4693(6) 0.0416(7) Uani 0.185(3) 1 d P B 5
H81D H 0.1983 0.7161 0.4819 0.062 Uiso 0.185(3) 1 calc PR B 5
H81E H 0.2686 0.6443 0.4950 0.062 Uiso 0.185(3) 1 calc PR B 5
H81F H 0.1229 0.5785 0.4707 0.062 Uiso 0.185(3) 1 calc PR B 5
C91 C -0.2048(2) 0.4101(2) 0.38431(11) 0.0424(6) Uani 1 1 d . B .
H91A H -0.2744 0.3383 0.3891 0.064 Uiso 1 1 calc R . .
H91B H -0.2172 0.4753 0.4006 0.064 Uiso 1 1 calc R . .
H91C H -0.1272 0.4187 0.4043 0.064 Uiso 1 1 calc R . .
C101 C -0.1692(2) 0.30931(18) 0.29608(13) 0.0452(6) Uani 1 1 d . B .
H10A H -0.2400 0.2349 0.2970 0.068 Uiso 1 1 calc R . .
H10B H -0.0952 0.3185 0.3198 0.068 Uiso 1 1 calc R . .
H10C H -0.1543 0.3123 0.2563 0.068 Uiso 1 1 calc R . .
C111 C -0.3288(2) 0.3729(2) 0.29145(11) 0.0381(5) Uani 1 1 d . B .
H11A H -0.3877 0.2998 0.3004 0.057 Uiso 1 1 calc R . .
H11B H -0.3321 0.3642 0.2496 0.057 Uiso 1 1 calc R . .
H11C H -0.3507 0.4329 0.3060 0.057 Uiso 1 1 calc R . .
C12 C 0.21277(19) 0.85616(17) 0.40269(8) 0.0259(4) Uani 1 1 d . C .
C22 C 0.3298(2) 0.9432(2) 0.39719(10) 0.0450(7) Uani 1 1 d D . .
C32 C 0.3926(3) 1.0387(3) 0.44228(13) 0.0667(11) Uani 1 1 d . C .
H32A H 0.4726 1.0971 0.4393 0.080 Uiso 1 1 calc R . .
C42 C 0.3422(3) 1.0507(2) 0.49073(12) 0.0591(9) Uani 1 1 d . . .
H42A H 0.3877 1.1159 0.5212 0.071 Uiso 1 1 calc R C .
C52 C 0.2257(2) 0.9681(2) 0.49499(10) 0.0395(6) Uani 1 1 d . C .
H52A H 0.1904 0.9774 0.5283 0.047 Uiso 1 1 calc R . .
C62 C 0.1583(2) 0.87057(17) 0.45122(8) 0.0267(4) Uani 1 1 d . . .
C72 C 0.4054(4) 0.9280(4) 0.35082(18) 0.0249(6) Uani 0.50 1 d PD C 1
H72 H 0.3492 0.8559 0.3220 0.030 Uiso 0.50 1 calc PR C 1
C82 C 0.4330(5) 1.0305(4) 0.3214(2) 0.0351(7) Uani 0.50 1 d PD C 1
H82A H 0.4798 1.0274 0.2901 0.053 Uiso 0.50 1 calc PR C 1
H82B H 0.4822 1.1027 0.3497 0.053 Uiso 0.50 1 calc PR C 1
H82C H 0.3547 1.0267 0.3058 0.053 Uiso 0.50 1 calc PR C 1
C92 C 0.5254(4) 0.9240(6) 0.3678(2) 0.0478(10) Uani 0.50 1 d PD C 1
H92A H 0.5074 0.8583 0.3861 0.072 Uiso 0.50 1 calc PR C 1
H92B H 0.5838 0.9954 0.3948 0.072 Uiso 0.50 1 calc PR C 1
H92C H 0.5620 0.9157 0.3333 0.072 Uiso 0.50 1 calc PR C 1
C72' C 0.3754(4) 0.9483(4) 0.33828(18) 0.0249(6) Uani 0.50 1 d PD C 5
H72' H 0.3271 0.8692 0.3137 0.030 Uiso 0.50 1 calc PR C 5
C82' C 0.3616(5) 1.0317(4) 0.3037(2) 0.0351(7) Uani 0.50 1 d PD C 5
H82D H 0.3932 1.0259 0.2673 0.053 Uiso 0.50 1 calc PR C 5
H82E H 0.4090 1.1107 0.3261 0.053 Uiso 0.50 1 calc PR C 5
H82F H 0.2737 1.0117 0.2955 0.053 Uiso 0.50 1 calc PR C 5
C92' C 0.5102(4) 0.9739(6) 0.3484(2) 0.0478(10) Uani 0.50 1 d PD C 5
H92D H 0.5178 0.9199 0.3701 0.072 Uiso 0.50 1 calc PR C 5
H92E H 0.5617 1.0529 0.3703 0.072 Uiso 0.50 1 calc PR C 5
H92F H 0.5381 0.9654 0.3112 0.072 Uiso 0.50 1 calc PR C 5
C102 C 0.0266(2) 0.78528(17) 0.45670(9) 0.0289(4) Uani 0.50 1 d PD C 1
H102 H -0.0169 0.7398 0.4171 0.035 Uiso 0.50 1 calc PR C 1
C112 C -0.0419(10) 0.8473(10) 0.4781(4) 0.0544(18) Uani 0.50 1 d PD C 1
H11D H -0.0444 0.8957 0.4513 0.082 Uiso 0.50 1 calc PR C 1
H11E H 0.0006 0.8958 0.5162 0.082 Uiso 0.50 1 calc PR C 1
H11F H -0.1267 0.7913 0.4808 0.082 Uiso 0.50 1 calc PR C 1
C122 C 0.0141(9) 0.6989(7) 0.4949(3) 0.0589(17) Uani 0.50 1 d PD C 1
H12A H 0.0684 0.6653 0.4853 0.088 Uiso 0.50 1 calc PR C 1
H12B H -0.0722 0.6377 0.4883 0.088 Uiso 0.50 1 calc PR C 1
H12C H 0.0383 0.7385 0.5354 0.088 Uiso 0.50 1 calc PR C 1
C10Z C 0.0266(2) 0.78528(17) 0.45670(9) 0.0289(4) Uani 0.50 1 d PD C 5
H10Z H -0.0047 0.7155 0.4251 0.035 Uiso 0.50 1 calc PR C 5
C11Z C -0.0630(10) 0.8388(10) 0.4531(4) 0.0544(18) Uani 0.50 1 d PD C 5
H11G H -0.1462 0.7824 0.4577 0.082 Uiso 0.50 1 calc PR C 5
H11H H -0.0666 0.8600 0.4155 0.082 Uiso 0.50 1 calc PR C 5
H11I H -0.0322 0.9077 0.4837 0.082 Uiso 0.50 1 calc PR C 5
C12Z C 0.0215(9) 0.7497(7) 0.5137(3) 0.0589(17) Uani 0.50 1 d PD C 5
H12D H 0.0893 0.7317 0.5221 0.088 Uiso 0.50 1 calc PR C 5
H12E H -0.0582 0.6814 0.5123 0.088 Uiso 0.50 1 calc PR C 5
H12F H 0.0302 0.8127 0.5439 0.088 Uiso 0.50 1 calc PR C 5
C13 C -0.2007(13) 0.5825(17) 0.2481(5) 0.0203(15) Uani 0.50 1 d PD D 1
C23 C -0.2754(7) 0.6262(6) 0.2734(2) 0.0219(9) Uani 0.50 1 d PD D 1
C33 C -0.3844(4) 0.5988(4) 0.2381(2) 0.0257(6) Uani 0.50 1 d PD D 1
H33 H -0.4388 0.6254 0.2526 0.031 Uiso 0.50 1 calc PR D 1
C43 C -0.4166(5) 0.5346(5) 0.1830(2) 0.0325(9) Uani 0.50 1 d PD D 1
H43 H -0.4928 0.5171 0.1607 0.039 Uiso 0.50 1 calc PR D 1
C53 C -0.3413(6) 0.4958(7) 0.1600(3) 0.0313(11) Uani 0.50 1 d PD D 1
H53 H -0.3645 0.4535 0.1214 0.038 Uiso 0.50 1 calc PR D 1
C63 C -0.2300(6) 0.5174(6) 0.1924(3) 0.0257(6) Uani 0.50 1 d PD D 1
C73 C -0.2390(4) 0.6999(4) 0.3330(2) 0.0263(9) Uani 0.50 1 d PD D 1
H73 H -0.2085 0.6637 0.3597 0.032 Uiso 0.50 1 calc PR D 1
C83 C -0.1330(4) 0.8190(3) 0.3328(2) 0.0354(7) Uani 0.50 1 d PD D 1
H83A H -0.1080 0.8668 0.3717 0.053 Uiso 0.50 1 calc PR D 1
H83B H -0.1608 0.8552 0.3062 0.053 Uiso 0.50 1 calc PR D 1
H83C H -0.0622 0.8115 0.3204 0.053 Uiso 0.50 1 calc PR D 1
C93 C -0.3463(5) 0.7128(5) 0.3559(3) 0.0495(10) Uani 0.50 1 d PD D 1
H93A H -0.3172 0.7606 0.3949 0.074 Uiso 0.50 1 calc PR D 1
H93B H -0.4139 0.6367 0.3569 0.074 Uiso 0.50 1 calc PR D 1
H93C H -0.3765 0.7496 0.3306 0.074 Uiso 0.50 1 calc PR D 1
C103 C -0.1462(10) 0.4754(9) 0.1668(5) 0.0280(13) Uani 0.50 1 d PD D 1
H103 H -0.0793 0.4878 0.1979 0.034 Uiso 0.50 1 calc PR D 1
C113 C -0.0869(9) 0.5477(8) 0.1223(5) 0.0392(18) Uani 0.50 1 d PD D 1
H11J H -0.0331 0.5210 0.1041 0.059 Uiso 0.50 1 calc PR D 1
H11K H -0.0374 0.6288 0.1416 0.059 Uiso 0.50 1 calc PR D 1
H11L H -0.1522 0.5396 0.0928 0.059 Uiso 0.50 1 calc PR D 1
C123 C -0.2139(8) 0.3476(8) 0.1366(5) 0.0384(16) Uani 0.50 1 d PD D 1
H12G H -0.1548 0.3268 0.1195 0.058 Uiso 0.50 1 calc PR D 1
H12H H -0.2802 0.3345 0.1062 0.058 Uiso 0.50 1 calc PR D 1
H12I H -0.2498 0.3000 0.1647 0.058 Uiso 0.50 1 calc PR D 1
C13' C -0.2026(13) 0.5620(17) 0.2425(5) 0.0203(15) Uani 0.50 1 d PD D 5
C23' C -0.2911(7) 0.6002(6) 0.2552(2) 0.0219(9) Uani 0.50 1 d PD D 5
C33' C -0.3940(4) 0.5691(4) 0.2135(2) 0.0257(6) Uani 0.50 1 d PD D 5
H33' H -0.4549 0.5913 0.2229 0.031 Uiso 0.50 1 calc PR D 5
C43' C -0.4087(5) 0.5073(5) 0.1594(2) 0.0325(9) Uani 0.50 1 d PD D 5
H43' H -0.4787 0.4874 0.1315 0.039 Uiso 0.50 1 calc PR D 5
C53' C -0.3203(6) 0.4744(7) 0.1459(3) 0.0313(11) Uani 0.50 1 d PD D 5
H53' H -0.3301 0.4322 0.1083 0.038 Uiso 0.50 1 calc PR D 5
C63' C -0.2159(6) 0.5019(6) 0.1867(3) 0.0257(6) Uani 0.50 1 d PD D 5
C73' C -0.2784(4) 0.6692(4) 0.3139(2) 0.0263(9) Uani 0.50 1 d PD D 5
H73' H -0.2127 0.6671 0.3405 0.032 Uiso 0.50 1 calc PR D 5
C83' C -0.2392(5) 0.7947(4) 0.3112(2) 0.0354(7) Uani 0.50 1 d PD D 5
H83D H -0.2310 0.8381 0.3498 0.053 Uiso 0.50 1 calc PR D 5
H83E H -0.3022 0.7981 0.2849 0.053 Uiso 0.50 1 calc PR D 5
H83F H -0.1594 0.8285 0.2973 0.053 Uiso 0.50 1 calc PR D 5
C93' C -0.3999(5) 0.6212(5) 0.3392(3) 0.0495(10) Uani 0.50 1 d PD D 5
H93D H -0.3869 0.6684 0.3773 0.074 Uiso 0.50 1 calc PR D 5
H93E H -0.4250 0.5416 0.3427 0.074 Uiso 0.50 1 calc PR D 5
H93F H -0.4651 0.6230 0.3137 0.074 Uiso 0.50 1 calc PR D 5
C10' C -0.1248(10) 0.4630(9) 0.1673(5) 0.0280(13) Uani 0.50 1 d PD D 5
H10' H -0.0607 0.4821 0.2013 0.034 Uiso 0.50 1 calc PR D 5
C11' C -0.0590(10) 0.5282(9) 0.1216(5) 0.0392(18) Uani 0.50 1 d PD D 5
H11M H 0.0023 0.5044 0.1102 0.059 Uiso 0.50 1 calc PR D 5
H11N H -0.0170 0.6112 0.1375 0.059 Uiso 0.50 1 calc PR D 5
H11O H -0.1203 0.5106 0.0878 0.059 Uiso 0.50 1 calc PR D 5
C12' C -0.1849(8) 0.3328(8) 0.1425(5) 0.0384(16) Uani 0.50 1 d PD D 5
H12J H -0.1206 0.3122 0.1325 0.058 Uiso 0.50 1 calc PR D 5
H12K H -0.2452 0.3129 0.1079 0.058 Uiso 0.50 1 calc PR D 5
H12L H -0.2273 0.2903 0.1713 0.058 Uiso 0.50 1 calc PR D 5
N14 N 0.22317(13) 0.89311(12) 0.15902(6) 0.0165(3) Uani 1 1 d D . .
N24 N 0.10575(16) 1.02144(14) 0.21275(8) 0.0257(3) Uani 1 1 d . . .
C14 C 0.42415(17) 1.02593(16) 0.12250(8) 0.0226(4) Uani 1 1 d . . .
C24 C 0.30215(16) 0.99778(15) 0.14966(8) 0.0198(3) Uani 1 1 d . E .
C34 C 0.28774(18) 1.09370(16) 0.16883(9) 0.0246(4) Uani 1 1 d . . .
H34A H 0.3571 1.1650 0.1676 0.030 Uiso 1 1 calc R E .
C44 C 0.18727(19) 1.10381(17) 0.19002(9) 0.0266(4) Uani 1 1 d . E .
C54 C 0.1876(2) 1.21839(18) 0.18160(11) 0.0357(5) Uani 1 1 d . . .
C64 C 0.4275(2) 0.9301(2) 0.07922(11) 0.0365(5) Uani 1 1 d . . .
H64A H 0.5082 0.9601 0.0660 0.055 Uiso 1 1 calc R . .
H64B H 0.3615 0.9034 0.0462 0.055 Uiso 1 1 calc R . .
H64C H 0.4151 0.8658 0.0978 0.055 Uiso 1 1 calc R . .
C74 C 0.52701(19) 1.0631(2) 0.17372(10) 0.0319(5) Uani 1 1 d . . .
H74A H 0.6064 1.0842 0.1599 0.048 Uiso 1 1 calc R . .
H74B H 0.5077 0.9993 0.1937 0.048 Uiso 1 1 calc R . .
H74C H 0.5327 1.1295 0.2004 0.048 Uiso 1 1 calc R . .
C84 C 0.4598(2) 1.1276(2) 0.09129(10) 0.0358(5) Uani 1 1 d . . .
H84A H 0.5293 1.1361 0.0710 0.054 Uiso 1 1 calc R . .
H84B H 0.4842 1.1986 0.1196 0.054 Uiso 1 1 calc R . .
H84C H 0.3884 1.1126 0.0635 0.054 Uiso 1 1 calc R . .
C94 C 0.1939(3) 1.2254(2) 0.11799(12) 0.0449(6) Uani 1 1 d . E .
H94A H 0.1886 1.2938 0.1111 0.067 Uiso 1 1 calc R . .
H94B H 0.1246 1.1563 0.0937 0.067 Uiso 1 1 calc R . .
H94C H 0.2726 1.2306 0.1086 0.067 Uiso 1 1 calc R . .
C104 C 0.3045(3) 1.3202(2) 0.21906(13) 0.0469(7) Uani 1 1 d . E .
H10E H 0.3040 1.3925 0.2160 0.070 Uiso 1 1 calc R . .
H10F H 0.3786 1.3211 0.2058 0.070 Uiso 1 1 calc R . .
H10G H 0.3053 1.3120 0.2593 0.070 Uiso 1 1 calc R . .
C114 C 0.0756(3) 1.2351(2) 0.19472(16) 0.0597(9) Uani 1 1 d . E .
H11P H 0.0843 1.3061 0.1837 0.090 Uiso 1 1 calc R . .
H11Q H 0.0718 1.2406 0.2360 0.090 Uiso 1 1 calc R . .
H11R H -0.0008 1.1694 0.1728 0.090 Uiso 1 1 calc R . .
C15 C 0.20464(16) 0.79119(15) 0.12050(8) 0.0188(3) Uani 1 1 d . . .
C25 C 0.2487(2) 0.71837(17) 0.13775(8) 0.0250(4) Uani 1 1 d . . .
C35 C 0.2348(3) 0.6249(2) 0.09711(10) 0.0374(5) Uani 1 1 d . . .
H35A H 0.2653 0.5757 0.1083 0.045 Uiso 1 1 calc R . .
C45 C 0.1783(2) 0.6020(2) 0.04133(10) 0.0385(5) Uani 1 1 d . . .
H45A H 0.1739 0.5403 0.0138 0.046 Uiso 1 1 calc R . .
C55 C 0.1284(2) 0.66887(19) 0.02571(9) 0.0316(5) Uani 1 1 d . . .
H55A H 0.0864 0.6510 -0.0125 0.038 Uiso 1 1 calc R . .
C65 C 0.13814(17) 0.76248(17) 0.06464(8) 0.0238(4) Uani 1 1 d . . .
C75 C 0.3115(2) 0.7375(2) 0.19843(9) 0.0365(5) Uani 1 1 d . . .
H75A H 0.3189 0.8106 0.2209 0.044 Uiso 1 1 calc R . .
C85 C 0.2320(4) 0.6395(2) 0.22730(12) 0.0728(12) Uani 1 1 d . . .
H85A H 0.1496 0.6341 0.2272 0.109 Uiso 1 1 calc R . .
H85B H 0.2718 0.6546 0.2671 0.109 Uiso 1 1 calc R . .
H85C H 0.2237 0.5668 0.2061 0.109 Uiso 1 1 calc R . .
C95 C 0.4421(3) 0.7508(3) 0.19951(14) 0.0740(12) Uani 1 1 d . . .
H95A H 0.4920 0.8153 0.1817 0.111 Uiso 1 1 calc R . .
H95B H 0.4372 0.6798 0.1781 0.111 Uiso 1 1 calc R . .
H95C H 0.4809 0.7657 0.2395 0.111 Uiso 1 1 calc R . .
C105 C 0.0734(2) 0.8284(2) 0.04623(9) 0.0362(5) Uani 1 1 d . . .
H10H H 0.0744 0.8801 0.0816 0.043 Uiso 1 1 calc R . .
C115 C -0.0621(3) 0.7466(3) 0.02021(17) 0.0728(8) Uani 1 1 d . . .
H11S H -0.1065 0.7910 0.0163 0.109 Uiso 1 1 calc R . .
H11T H -0.1004 0.6926 0.0454 0.109 Uiso 1 1 calc R . .
H11U H -0.0664 0.7036 -0.0178 0.109 Uiso 1 1 calc R . .
C125 C 0.1333(3) 0.9023(3) 0.00432(17) 0.0728(8) Uani 1 1 d . . .
H12M H 0.2172 0.9619 0.0223 0.109 Uiso 1 1 calc R . .
H12N H 0.0838 0.9388 -0.0068 0.109 Uiso 1 1 calc R . .
H12O H 0.1380 0.8546 -0.0300 0.109 Uiso 1 1 calc R . .
C16 C -0.0098(5) 1.0212(6) 0.2280(2) 0.0197(9) Uani 0.50 1 d PD E 1
C26 C -0.1248(5) 0.9638(5) 0.1914(2) 0.0234(8) Uani 0.50 1 d PD E 1
C36 C -0.2246(4) 0.9714(4) 0.2120(2) 0.0295(7) Uani 0.50 1 d PD E 1
H36 H -0.3033 0.9349 0.1879 0.035 Uiso 0.50 1 calc PR E 1
C46 C -0.2110(5) 1.0310(4) 0.2668(2) 0.0347(9) Uani 0.50 1 d PD E 1
H46 H -0.2798 1.0364 0.2798 0.042 Uiso 0.50 1 calc PR E 1
C56 C -0.0985(5) 1.0827(4) 0.3030(2) 0.0298(7) Uani 0.50 1 d PD E 1
H56 H -0.0914 1.1209 0.3412 0.036 Uiso 0.50 1 calc PR E 1
C66 C 0.0046(4) 1.0795(4) 0.2839(2) 0.0234(7) Uani 0.50 1 d PD E 1
C76 C -0.1417(5) 0.8954(4) 0.1327(2) 0.0323(6) Uani 0.50 1 d PD E 1
H76 H -0.0605 0.9304 0.1183 0.039 Uiso 0.50 1 calc PR E 1
C86 C -0.1713(4) 0.7745(4) 0.1382(2) 0.0323(6) Uani 0.50 1 d PD E 1
H86A H -0.2523 0.7196 0.1151 0.049 Uiso 0.50 1 calc PR E 1
H86B H -0.1737 0.7683 0.1787 0.049 Uiso 0.50 1 calc PR E 1
H86C H -0.1072 0.7572 0.1245 0.049 Uiso 0.50 1 calc PR E 1
C96 C -0.2391(5) 0.8975(5) 0.0893(2) 0.0453(10) Uani 0.50 1 d PD E 1
H96A H -0.2456 0.8522 0.0516 0.068 Uiso 0.50 1 calc PR E 1
H96B H -0.2142 0.9772 0.0860 0.068 Uiso 0.50 1 calc PR E 1
H96C H -0.3197 0.8646 0.1025 0.068 Uiso 0.50 1 calc PR E 1
C106 C 0.1245(5) 1.1399(4) 0.3251(2) 0.0265(8) Uani 0.50 1 d PD E 1
H106 H 0.1919 1.1411 0.3035 0.032 Uiso 0.50 1 calc PR E 1
C116 C 0.1190(5) 1.0751(4) 0.3734(2) 0.0350(8) Uani 0.50 1 d PD E 1
H11V H 0.1974 1.1168 0.4004 0.052 Uiso 0.50 1 calc PR E 1
H11W H 0.1056 0.9977 0.3571 0.052 Uiso 0.50 1 calc PR E 1
H11X H 0.0505 1.0693 0.3938 0.052 Uiso 0.50 1 calc PR E 1
C126 C 0.1584(6) 1.2648(4) 0.3514(3) 0.0405(10) Uani 0.50 1 d PD E 1
H12P H 0.2371 1.3006 0.3780 0.061 Uiso 0.50 1 calc PR E 1
H12Q H 0.0928 1.2656 0.3724 0.061 Uiso 0.50 1 calc PR E 1
H12R H 0.1668 1.3080 0.3207 0.061 Uiso 0.50 1 calc PR E 1
C16" C 0.0191(5) 1.0376(6) 0.2453(2) 0.0197(9) Uani 0.50 1 d PD E 5
C26" C -0.1030(5) 0.9842(5) 0.2153(2) 0.0234(8) Uani 0.50 1 d PD E 5
C36" C -0.1958(4) 0.9937(4) 0.2442(2) 0.0295(7) Uani 0.50 1 d PD E 5
H36" H -0.2788 0.9592 0.2247 0.035 Uiso 0.50 1 calc PR E 5
C46" C -0.1664(5) 1.0528(4) 0.3008(2) 0.0347(9) Uani 0.50 1 d PD E 5
H46" H -0.2298 1.0580 0.3197 0.042 Uiso 0.50 1 calc PR E 5
C56" C -0.0470(4) 1.1040(4) 0.3301(2) 0.0298(7) Uani 0.50 1 d PD E 5
H56" H -0.0289 1.1436 0.3691 0.036 Uiso 0.50 1 calc PR E 5
C66" C 0.0479(4) 1.0980(4) 0.3029(2) 0.0234(7) Uani 0.50 1 d PD E 5
C76" C -0.1397(5) 0.9173(4) 0.1539(2) 0.0323(6) Uani 0.50 1 d PD E 5
H76" H -0.0623 0.9286 0.1382 0.039 Uiso 0.50 1 calc PR E 5
C86" C -0.2218(4) 0.7871(4) 0.1505(2) 0.0323(6) Uani 0.50 1 d PD E 5
H86D H -0.2146 0.7435 0.1153 0.049 Uiso 0.50 1 calc PR E 5
H86E H -0.3085 0.7701 0.1500 0.049 Uiso 0.50 1 calc PR E 5
H86F H -0.1943 0.7651 0.1842 0.049 Uiso 0.50 1 calc PR E 5
C96" C -0.2091(5) 0.9600(5) 0.1155(3) 0.0453(10) Uani 0.50 1 d PD E 5
H96D H -0.2309 0.9153 0.0761 0.068 Uiso 0.50 1 calc PR E 5
H96E H -0.1557 1.0416 0.1158 0.068 Uiso 0.50 1 calc PR E 5
H96F H -0.2850 0.9504 0.1304 0.068 Uiso 0.50 1 calc PR E 5
C10" C 0.1773(5) 1.1586(4) 0.3366(2) 0.0265(8) Uani 0.50 1 d PD E 5
H10" H 0.2357 1.1574 0.3097 0.032 Uiso 0.50 1 calc PR E 5
C11" C 0.1874(5) 1.0960(4) 0.3837(2) 0.0350(8) Uani 0.50 1 d PD E 5
H11Y H 0.2729 1.1348 0.4042 0.052 Uiso 0.50 1 calc PR E 5
H11Z H 0.1643 1.0162 0.3664 0.052 Uiso 0.50 1 calc PR E 5
H11" H 0.1313 1.0967 0.4109 0.052 Uiso 0.50 1 calc PR E 5
C12" C 0.2187(6) 1.2845(4) 0.3641(3) 0.0405(10) Uani 0.50 1 d PD E 5
H12S H 0.3045 1.3208 0.3840 0.061 Uiso 0.50 1 calc PR E 5
H12T H 0.1645 1.2876 0.3919 0.061 Uiso 0.50 1 calc PR E 5
H12U H 0.2134 1.3257 0.3341 0.061 Uiso 0.50 1 calc PR E 5
C17 C 0.4825(3) 0.5785(3) 0.53639(19) 0.0718(10) Uani 1 1 d . . .
D17A H 0.4708 0.6339 0.5615 0.086 Uiso 1 1 calc R . .
C27 C 0.5789(3) 0.6145(3) 0.5052(2) 0.0763(11) Uani 1 1 d . . .
D27A H 0.6337 0.6944 0.5093 0.092 Uiso 1 1 calc R . .
C37 C 0.5964(3) 0.5361(3) 0.46842(18) 0.0666(9) Uani 1 1 d . . .
D37A H 0.6622 0.5608 0.4465 0.080 Uiso 1 1 calc R . .
C47 C 0.4312(3) 0.3901(2) 0.00894(13) 0.0553(8) Uani 1 1 d . . .
D47A H 0.3839 0.3144 0.0153 0.066 Uiso 1 1 calc R . .
C57 C 0.3934(3) 0.4719(3) 0.02391(13) 0.0563(8) Uani 1 1 d . . .
D57A H 0.3197 0.4522 0.0402 0.068 Uiso 1 1 calc R . .
C67 C 0.4625(3) 0.5821(3) 0.01531(13) 0.0560(8) Uani 1 1 d . . .
D67A H 0.4370 0.6387 0.0260 0.067 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'
D D 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'
Co Co 0.3494 0.9721 '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'
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
N11 Co1 N21 96.02(6) . .
N11 Co1 Co2 129.89(5) . .
N21 Co1 Co2 133.87(5) . .
N11 Co1 H1 164.8 . .
N21 Co1 H1 98.8 . .
Co2 Co1 H1 35.1 . .
N11 Co1 H2 88.4 . .
N21 Co1 H2 174.5 . .
Co2 Co1 H2 42.1 . .
H1 Co1 H2 77.0 . .
N11 Co1 H1' 124.5 . .
N21 Co1 H1' 120.9 . .
Co2 Co1 H1' 40.0 . .
H1 Co1 H1' 48.7 . .
H2 Co1 H1' 53.6 . .
N11 Co1 H2' 126.5 . .
N21 Co1 H2' 111.8 . .
Co2 Co1 H2' 40.6 . .
H1 Co1 H2' 43.5 . .
H2 Co1 H2' 67.7 . .
H1' Co1 H2' 79.0 . .
N14 Co2 N24 95.60(6) . .
N14 Co2 Co1 130.52(4) . .
N24 Co2 Co1 133.70(5) . .
N14 Co2 H1 123.6 . .
N24 Co2 H1 124.5 . .
Co1 Co2 H1 36.9 . .
N14 Co2 H2 121.8 . .
N24 Co2 H2 115.9 . .
Co1 Co2 H2 41.0 . .
H1 Co2 H2 77.6 . .
N14 Co2 H1' 170.7 . .
N24 Co2 H1' 93.7 . .
Co1 Co2 H1' 40.2 . .
H1 Co2 H1' 49.8 . .
H2 Co2 H1' 53.1 . .
N14 Co2 H2' 90.5 . .
N24 Co2 H2' 169.0 . .
Co1 Co2 H2' 41.9 . .
H1 Co2 H2' 44.9 . .
H2 Co2 H2' 67.7 . .
H1' Co2 H2' 80.4 . .
C21 N11 C12 119.03(16) . .
C21 N11 Co1 118.81(12) . .
C12 N11 Co1 121.54(13) . .
C41 N21 C13 125.3(10) . .
C41 N21 C13' 118.6(10) . .
C41 N21 Co1 121.57(13) . .
C13 N21 Co1 113.1(10) . .
C13' N21 Co1 119.4(10) . .
C81' C11 C61' 121.7(9) . .
C61 C11 C81 108.6(2) . .
C81' C11 C21 109.5(5) . .
C61' C11 C21 108.3(5) . .
C61 C11 C21 121.0(2) . .
C81 C11 C21 106.92(18) . .
C61 C11 C71 102.8(2) . .
C81 C11 C71 103.5(2) . .
C21 C11 C71 112.64(18) . .
C81' C11 C71' 106.3(9) . .
C61' C11 C71' 102.9(8) . .
C21 C11 C71' 107.1(5) . .
N11 C21 C31 121.21(17) . .
N11 C21 C11 124.49(17) . .
C31 C21 C11 114.18(17) . .
C21 C31 C41 131.21(17) . .
C21 C31 H31A 114.4 . .
C41 C31 H31A 114.4 . .
N21 C41 C31 120.76(16) . .
N21 C41 C51 127.52(16) . .
C31 C41 C51 111.70(15) . .
C111 C51 C101 107.18(19) . .
C111 C51 C91 105.24(18) . .
C101 C51 C91 108.6(2) . .
C111 C51 C41 119.02(16) . .
C101 C51 C41 108.81(16) . .
C91 C51 C41 107.56(17) . .
C11 C61 H61A 109.5 . .
C11 C61 H61B 109.5 . .
C11 C61 H61C 109.5 . .
C11 C71 H71A 109.5 . .
C11 C71 H71B 109.5 . .
C11 C71 H71C 109.5 . .
C11 C81 H81A 109.5 . .
C11 C81 H81B 109.5 . .
C11 C81 H81C 109.5 . .
C11 C61' H61D 109.5 . .
C11 C61' H61E 109.5 . .
H61D C61' H61E 109.5 . .
C11 C61' H61F 109.5 . .
H61D C61' H61F 109.5 . .
H61E C61' H61F 109.5 . .
C11 C71' H71D 109.5 . .
C11 C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C11 C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C11 C81' H81D 109.5 . .
C11 C81' H81E 109.5 . .
H81D C81' H81E 109.5 . .
C11 C81' H81F 109.5 . .
H81D C81' H81F 109.5 . .
H81E C81' H81F 109.5 . .
C51 C91 H91A 109.5 . .
C51 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C51 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C51 C101 H10A 109.5 . .
C51 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C51 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C51 C111 H11A 109.5 . .
C51 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C51 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C22 C12 C62 119.81(18) . .
C22 C12 N11 121.87(18) . .
C62 C12 N11 118.31(17) . .
C32 C22 C12 118.5(2) . .
C32 C22 C72 116.7(3) . .
C12 C22 C72 123.5(2) . .
C32 C22 C72' 119.0(3) . .
C12 C22 C72' 121.1(2) . .
C42 C32 C22 121.8(2) . .
C42 C32 H32A 119.1 . .
C22 C32 H32A 119.1 . .
C32 C42 C52 119.6(2) . .
C32 C42 H42A 120.2 . .
C52 C42 H42A 120.2 . .
C42 C52 C62 121.1(2) . .
C42 C52 H52A 119.4 . .
C62 C52 H52A 119.4 . .
C52 C62 C12 118.9(2) . .
C52 C62 C102 118.83(19) . .
C12 C62 C102 122.20(17) . .
C92 C72 C82 109.7(4) . .
C92 C72 C22 120.3(4) . .
C82 C72 C22 103.2(3) . .
C92 C72 H72 107.7 . .
C82 C72 H72 107.7 . .
C22 C72 H72 107.7 . .
C72 C82 H82A 109.5 . .
C72 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C72 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C72 C92 H92A 109.5 . .
C72 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C72 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C92' C72' C82' 110.2(4) . .
C92' C72' C22 107.4(3) . .
C82' C72' C22 117.9(4) . .
C92' C72' H72' 107.0 . .
C82' C72' H72' 107.0 . .
C22 C72' H72' 107.0 . .
C72' C82' H82D 109.5 . .
C72' C82' H82E 109.5 . .
H82D C82' H82E 109.5 . .
C72' C82' H82F 109.5 . .
H82D C82' H82F 109.5 . .
H82E C82' H82F 109.5 . .
C72' C92' H92D 109.5 . .
C72' C92' H92E 109.5 . .
H92D C92' H92E 109.5 . .
C72' C92' H92F 109.5 . .
H92D C92' H92F 109.5 . .
H92E C92' H92F 109.5 . .
C112 C102 C62 110.5(5) . .
C112 C102 C122 108.1(5) . .
C62 C102 C122 116.3(4) . .
C112 C102 H102 107.2 . .
C62 C102 H102 107.2 . .
C122 C102 H102 107.2 . .
C102 C112 H11D 109.5 . .
C102 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C102 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C102 C122 H12A 109.5 . .
C102 C122 H12B 109.5 . .
H12A C122 H12B 109.5 . .
C102 C122 H12C 109.5 . .
H12A C122 H12C 109.5 . .
H12B C122 H12C 109.5 . .
H11G C11Z H11H 109.5 . .
H11G C11Z H11I 109.5 . .
H11H C11Z H11I 109.5 . .
H12D C12Z H12E 109.5 . .
H12D C12Z H12F 109.5 . .
H12E C12Z H12F 109.5 . .
C63 C13 C23 124.7(5) . .
C63 C13 N21 117.7(6) . .
C23 C13 N21 117.4(7) . .
C33 C23 C13 114.6(4) . .
C33 C23 C73 122.0(5) . .
C13 C23 C73 123.4(6) . .
C43 C33 C23 122.4(5) . .
C43 C33 H33 118.8 . .
C23 C33 H33 118.8 . .
C53 C43 C33 121.2(5) . .
C53 C43 H43 119.4 . .
C33 C43 H43 119.4 . .
C43 C53 C63 120.8(6) . .
C43 C53 H53 119.6 . .
C63 C53 H53 119.6 . .
C13 C63 C53 116.3(5) . .
C13 C63 C103 122.9(7) . .
C53 C63 C103 120.8(7) . .
C23 C73 C83 109.2(5) . .
C23 C73 C93 113.4(5) . .
C83 C73 C93 109.2(4) . .
C23 C73 H73 108.3 . .
C83 C73 H73 108.3 . .
C93 C73 H73 108.3 . .
C73 C83 H83A 109.5 . .
C73 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C73 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C73 C93 H93A 109.5 . .
C73 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C73 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C63 C103 C113 107.6(7) . .
C63 C103 C123 113.7(8) . .
C113 C103 C123 108.5(7) . .
C63 C103 H103 109.0 . .
C113 C103 H103 109.0 . .
C123 C103 H103 109.0 . .
C103 C113 H11J 109.5 . .
C103 C113 H11K 109.5 . .
H11J C113 H11K 109.5 . .
C103 C113 H11L 109.5 . .
H11J C113 H11L 109.5 . .
H11K C113 H11L 109.5 . .
C103 C123 H12G 109.5 . .
C103 C123 H12H 109.5 . .
H12G C123 H12H 109.5 . .
C103 C123 H12I 109.5 . .
H12G C123 H12I 109.5 . .
H12H C123 H12I 109.5 . .
C63' C13' C23' 118.5(5) . .
C63' C13' N21 120.5(7) . .
C23' C13' N21 120.4(6) . .
C33' C23' C13' 119.8(5) . .
C33' C23' C73' 119.5(5) . .
C13' C23' C73' 120.7(6) . .
C43' C33' C23' 121.4(5) . .
C43' C33' H33' 119.3 . .
C23' C33' H33' 119.3 . .
C33' C43' C53' 119.3(5) . .
C33' C43' H43' 120.4 . .
C53' C43' H43' 120.4 . .
C43' C53' C63' 121.5(5) . .
C43' C53' H53' 119.2 . .
C63' C53' H53' 119.2 . .
C13' C63' C53' 119.4(5) . .
C13' C63' C10' 123.4(7) . .
C53' C63' C10' 117.2(7) . .
C23' C73' C83' 110.7(5) . .
C23' C73' C93' 112.5(5) . .
C83' C73' C93' 108.1(4) . .
C23' C73' H73' 108.5 . .
C83' C73' H73' 108.5 . .
C93' C73' H73' 108.5 . .
C73' C83' H83D 109.5 . .
C73' C83' H83E 109.5 . .
H83D C83' H83E 109.5 . .
C73' C83' H83F 109.5 . .
H83D C83' H83F 109.5 . .
H83E C83' H83F 109.5 . .
C73' C93' H93D 109.5 . .
C73' C93' H93E 109.5 . .
H93D C93' H93E 109.5 . .
C73' C93' H93F 109.5 . .
H93D C93' H93F 109.5 . .
H93E C93' H93F 109.5 . .
C63' C10' C11' 110.1(7) . .
C63' C10' C12' 113.4(8) . .
C11' C10' C12' 108.8(6) . .
C63' C10' H10' 108.2 . .
C11' C10' H10' 108.2 . .
C12' C10' H10' 108.2 . .
C10' C11' H11M 109.5 . .
C10' C11' H11N 109.5 . .
H11M C11' H11N 109.5 . .
C10' C11' H11O 109.5 . .
H11M C11' H11O 109.5 . .
H11N C11' H11O 109.5 . .
C10' C12' H12J 109.5 . .
C10' C12' H12K 109.5 . .
H12J C12' H12K 109.5 . .
C10' C12' H12L 109.5 . .
H12J C12' H12L 109.5 . .
H12K C12' H12L 109.5 . .
C24 N14 C15 119.73(15) . .
C24 N14 Co2 119.29(12) . .
C15 N14 Co2 120.64(11) . .
C44 N24 C16" 122.5(3) . .
C44 N24 C16 122.1(3) . .
C44 N24 Co2 121.45(13) . .
C16" N24 Co2 114.6(3) . .
C16 N24 Co2 116.1(3) . .
C74 C14 C64 107.53(18) . .
C74 C14 C84 107.82(17) . .
C64 C14 C84 105.13(17) . .
C74 C14 C24 105.26(15) . .
C64 C14 C24 118.65(16) . .
C84 C14 C24 112.01(16) . .
N14 C24 C34 121.29(16) . .
N14 C24 C14 124.65(16) . .
C34 C24 C14 113.78(16) . .
C24 C34 C44 131.13(17) . .
C24 C34 H34A 114.4 . .
C44 C34 H34A 114.4 . .
N24 C44 C34 120.66(17) . .
N24 C44 C54 127.41(18) . .
C34 C44 C54 111.93(17) . .
C114 C54 C94 105.2(2) . .
C114 C54 C104 107.7(2) . .
C94 C54 C104 109.0(2) . .
C114 C54 C44 118.45(18) . .
C94 C54 C44 107.92(19) . .
C104 C54 C44 108.3(2) . .
C14 C64 H64A 109.5 . .
C14 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C14 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C14 C74 H74A 109.5 . .
C14 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C14 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C14 C84 H84A 109.5 . .
C14 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C14 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C54 C94 H94A 109.5 . .
C54 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C54 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C54 C104 H10E 109.5 . .
C54 C104 H10F 109.5 . .
H10E C104 H10F 109.5 . .
C54 C104 H10G 109.5 . .
H10E C104 H10G 109.5 . .
H10F C104 H10G 109.5 . .
C54 C114 H11P 109.5 . .
C54 C114 H11Q 109.5 . .
H11P C114 H11Q 109.5 . .
C54 C114 H11R 109.5 . .
H11P C114 H11R 109.5 . .
H11Q C114 H11R 109.5 . .
C25 C15 C65 119.52(17) . .
C25 C15 N14 121.45(16) . .
C65 C15 N14 119.01(16) . .
C35 C25 C15 118.54(19) . .
C35 C25 C75 118.56(19) . .
C15 C25 C75 122.89(17) . .
C45 C35 C25 121.7(2) . .
C45 C35 H35A 119.1 . .
C25 C35 H35A 119.1 . .
C55 C45 C35 119.4(2) . .
C55 C45 H45A 120.3 . .
C35 C45 H45A 120.3 . .
C45 C55 C65 121.3(2) . .
C45 C55 H55A 119.4 . .
C65 C55 H55A 119.4 . .
C55 C65 C15 119.12(19) . .
C55 C65 C105 118.96(19) . .
C15 C65 C105 121.89(18) . .
C25 C75 C95 111.8(2) . .
C25 C75 C85 110.3(2) . .
C95 C75 C85 110.9(3) . .
C25 C75 H75A 107.9 . .
C95 C75 H75A 107.9 . .
C85 C75 H75A 107.9 . .
C75 C85 H85A 109.5 . .
C75 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C75 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C75 C95 H95A 109.5 . .
C75 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C75 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C125 C105 C65 114.6(2) . .
C125 C105 C115 108.5(2) . .
C65 C105 C115 110.9(2) . .
C125 C105 H10H 107.6 . .
C65 C105 H10H 107.6 . .
C115 C105 H10H 107.6 . .
C105 C115 H11S 109.5 . .
C105 C115 H11T 109.5 . .
H11S C115 H11T 109.5 . .
C105 C115 H11U 109.5 . .
H11S C115 H11U 109.5 . .
H11T C115 H11U 109.5 . .
C105 C125 H12M 109.5 . .
C105 C125 H12N 109.5 . .
H12M C125 H12N 109.5 . .
C105 C125 H12O 109.5 . .
H12M C125 H12O 109.5 . .
H12N C125 H12O 109.5 . .
C66 C16 C26 122.1(4) . .
C66 C16 N24 113.5(4) . .
C26 C16 N24 124.3(4) . .
C36 C26 C16 117.5(4) . .
C36 C26 C76 120.4(4) . .
C16 C26 C76 122.0(4) . .
C46 C36 C26 120.9(4) . .
C46 C36 H36 119.6 . .
C26 C36 H36 119.6 . .
C36 C46 C56 120.7(4) . .
C36 C46 H46 119.6 . .
C56 C46 H46 119.6 . .
C46 C56 C66 120.4(5) . .
C46 C56 H56 119.8 . .
C66 C56 H56 119.8 . .
C56 C66 C16 118.2(4) . .
C56 C66 C106 117.5(5) . .
C16 C66 C106 124.2(4) . .
C26 C76 C86 108.2(4) . .
C26 C76 C96 113.0(4) . .
C86 C76 C96 112.5(4) . .
C26 C76 H76 107.6 . .
C86 C76 H76 107.6 . .
C96 C76 H76 107.6 . .
C76 C86 H86A 109.5 . .
C76 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C76 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C76 C96 H96A 109.5 . .
C76 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C76 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C66 C106 C116 110.7(4) . .
C66 C106 C126 112.5(4) . .
C116 C106 C126 109.1(4) . .
C66 C106 H106 108.1 . .
C116 C106 H106 108.1 . .
C126 C106 H106 108.1 . .
C106 C116 H11V 109.5 . .
C106 C116 H11W 109.5 . .
H11V C116 H11W 109.5 . .
C106 C116 H11X 109.5 . .
H11V C116 H11X 109.5 . .
H11W C116 H11X 109.5 . .
C106 C126 H12P 109.5 . .
C106 C126 H12Q 109.5 . .
H12P C126 H12Q 109.5 . .
C106 C126 H12R 109.5 . .
H12P C126 H12R 109.5 . .
H12Q C126 H12R 109.5 . .
C26" C16" C66" 120.8(5) . .
C26" C16" N24 114.0(4) . .
C66" C16" N24 125.2(4) . .
C16" C26" C36" 118.2(4) . .
C16" C26" C76" 123.2(5) . .
C36" C26" C76" 118.6(4) . .
C46" C36" C26" 120.4(4) . .
C46" C36" H36" 119.8 . .
C26" C36" H36" 119.8 . .
C56" C46" C36" 121.1(4) . .
C56" C46" H46" 119.5 . .
C36" C46" H46" 119.5 . .
C46" C56" C66" 120.4(5) . .
C46" C56" H56" 119.8 . .
C66" C56" H56" 119.8 . .
C56" C66" C16" 119.1(4) . .
C56" C66" C10" 117.9(4) . .
C16" C66" C10" 123.0(4) . .
C26" C76" C96" 111.7(4) . .
C26" C76" C86" 111.4(4) . .
C96" C76" C86" 109.1(4) . .
C26" C76" H76" 108.2 . .
C96" C76" H76" 108.2 . .
C86" C76" H76" 108.2 . .
C76" C86" H86D 109.5 . .
C76" C86" H86E 109.5 . .
H86D C86" H86E 109.5 . .
C76" C86" H86F 109.5 . .
H86D C86" H86F 109.5 . .
H86E C86" H86F 109.5 . .
C76" C96" H96D 109.5 . .
C76" C96" H96E 109.5 . .
H96D C96" H96E 109.5 . .
C76" C96" H96F 109.5 . .
H96D C96" H96F 109.5 . .
H96E C96" H96F 109.5 . .
C66" C10" C11" 110.6(4) . .
C66" C10" C12" 112.8(4) . .
C11" C10" C12" 108.9(4) . .
C66" C10" H10" 108.1 . .
C11" C10" H10" 108.1 . .
C12" C10" H10" 108.1 . .
C10" C11" H11Y 109.5 . .
C10" C11" H11Z 109.5 . .
H11Y C11" H11Z 109.5 . .
C10" C11" H11" 109.5 . .
H11Y C11" H11" 109.5 . .
H11Z C11" H11" 109.5 . .
C10" C12" H12S 109.5 . .
C10" C12" H12T 109.5 . .
H12S C12" H12T 109.5 . .
C10" C12" H12U 109.5 . .
H12S C12" H12U 109.5 . .
H12T C12" H12U 109.5 . .
C37 C17 C27 120.7(3) 2_666 .
C37 C17 D17A 119.7 2_666 .
C27 C17 D17A 119.7 . .
C37 C27 C17 120.5(3) . .
C37 C27 D27A 119.8 . .
C17 C27 D27A 119.8 . .
C27 C37 C17 118.9(3) . 2_666
C27 C37 D37A 120.6 . .
C17 C37 D37A 120.6 2_666 .
C57 C47 C67 120.1(3) . 2_665
C57 C47 D47A 119.9 . .
C67 C47 D47A 119.9 2_665 .
C67 C57 C47 120.2(3) . .
C67 C57 D57A 119.9 . .
C47 C57 D57A 119.9 . .
C57 C67 C47 119.7(3) . 2_665
C57 C67 D67A 120.2 . .
C47 C67 D67A 120.2 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N11 1.9639(16) .
Co1 N21 1.9762(15) .
Co1 Co2 2.4763(4) .
Co1 H1 1.5635 .
Co1 H2 1.6362 .
Co1 H1' 1.6227 .
Co1 H2' 1.6666 .
Co2 N14 1.9610(15) .
Co2 N24 1.9768(16) .
Co2 H1 1.4971 .
Co2 H2 1.6728 .
Co2 H1' 1.6159 .
Co2 H2' 1.6270 .
N11 C21 1.357(3) .
N11 C12 1.435(2) .
N21 C41 1.320(2) .
N21 C13 1.445(5) .
N21 C13' 1.457(5) .
C11 C81' 1.403(13) .
C11 C61' 1.428(10) .
C11 C61 1.521(4) .
C11 C81 1.534(4) .
C11 C21 1.572(3) .
C11 C71 1.596(4) .
C11 C71' 1.664(14) .
C21 C31 1.385(3) .
C31 C41 1.420(3) .
C31 H31A 0.9500 .
C41 C51 1.567(3) .
C51 C111 1.527(3) .
C51 C101 1.536(3) .
C51 C91 1.537(3) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C61' H61D 0.9800 .
C61' H61E 0.9800 .
C61' H61F 0.9800 .
C71' H71D 0.9800 .
C71' H71E 0.9800 .
C71' H71F 0.9800 .
C81' H81D 0.9800 .
C81' H81E 0.9800 .
C81' H81F 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C12 C22 1.406(3) .
C12 C62 1.408(3) .
C22 C32 1.394(3) .
C22 C72 1.541(5) .
C22 C72' 1.547(5) .
C32 C42 1.370(4) .
C32 H32A 0.9500 .
C42 C52 1.373(4) .
C42 H42A 0.9500 .
C52 C62 1.395(3) .
C52 H52A 0.9500 .
C62 C102 1.522(3) .
C72 C92 1.524(6) .
C72 C82 1.540(6) .
C72 H72 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C72' C92' 1.520(6) .
C72' C82' 1.540(6) .
C72' H72' 1.0000 .
C82' H82D 0.9800 .
C82' H82E 0.9800 .
C82' H82F 0.9800 .
C92' H92D 0.9800 .
C92' H92E 0.9800 .
C92' H92F 0.9800 .
C102 C112 1.491(9) .
C102 C122 1.532(7) .
C102 H102 1.0000 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C122 H12A 0.9800 .
C122 H12B 0.9800 .
C122 H12C 0.9800 .
C11Z H11G 0.9800 .
C11Z H11H 0.9800 .
C11Z H11I 0.9800 .
C12Z H12D 0.9800 .
C12Z H12E 0.9800 .
C12Z H12F 0.9800 .
C13 C63 1.392(8) .
C13 C23 1.417(9) .
C23 C33 1.387(7) .
C23 C73 1.504(5) .
C33 C43 1.373(6) .
C33 H33 0.9500 .
C43 C53 1.359(7) .
C43 H43 0.9500 .
C53 C63 1.402(7) .
C53 H53 0.9500 .
C63 C103 1.503(6) .
C73 C83 1.528(5) .
C73 C93 1.532(5) .
C73 H73 1.0000 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C103 C113 1.535(6) .
C103 C123 1.538(6) .
C103 H103 1.0000 .
C113 H11J 0.9800 .
C113 H11K 0.9800 .
C113 H11L 0.9800 .
C123 H12G 0.9800 .
C123 H12H 0.9800 .
C123 H12I 0.9800 .
C13' C63' 1.401(9) .
C13' C23' 1.427(8) .
C23' C33' 1.402(7) .
C23' C73' 1.508(5) .
C33' C43' 1.372(6) .
C33' H33' 0.9500 .
C43' C53' 1.384(7) .
C43' H43' 0.9500 .
C53' C63' 1.414(8) .
C53' H53' 0.9500 .
C63' C10' 1.506(6) .
C73' C83' 1.530(5) .
C73' C93' 1.539(5) .
C73' H73' 1.0000 .
C83' H83D 0.9800 .
C83' H83E 0.9800 .
C83' H83F 0.9800 .
C93' H93D 0.9800 .
C93' H93E 0.9800 .
C93' H93F 0.9800 .
C10' C11' 1.537(6) .
C10' C12' 1.540(6) .
C10' H10' 1.0000 .
C11' H11M 0.9800 .
C11' H11N 0.9800 .
C11' H11O 0.9800 .
C12' H12J 0.9800 .
C12' H12K 0.9800 .
C12' H12L 0.9800 .
N14 C24 1.352(2) .
N14 C15 1.434(2) .
N24 C44 1.324(2) .
N24 C16" 1.435(5) .
N24 C16 1.487(5) .
C14 C74 1.531(3) .
C14 C64 1.535(3) .
C14 C84 1.546(3) .
C14 C24 1.581(3) .
C24 C34 1.386(3) .
C34 C44 1.419(3) .
C34 H34A 0.9500 .
C44 C54 1.569(3) .
C54 C114 1.535(3) .
C54 C94 1.536(4) .
C54 C104 1.539(4) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C104 H10E 0.9800 .
C104 H10F 0.9800 .
C104 H10G 0.9800 .
C114 H11P 0.9800 .
C114 H11Q 0.9800 .
C114 H11R 0.9800 .
C15 C25 1.404(3) .
C15 C65 1.408(3) .
C25 C35 1.393(3) .
C25 C75 1.513(3) .
C35 C45 1.373(3) .
C35 H35A 0.9500 .
C45 C55 1.368(4) .
C45 H45A 0.9500 .
C55 C65 1.391(3) .
C55 H55A 0.9500 .
C65 C105 1.516(3) .
C75 C95 1.527(4) .
C75 C85 1.528(4) .
C75 H75A 1.0000 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C105 C125 1.499(4) .
C105 C115 1.526(4) .
C105 H10H 1.0000 .
C115 H11S 0.9800 .
C115 H11T 0.9800 .
C115 H11U 0.9800 .
C125 H12M 0.9800 .
C125 H12N 0.9800 .
C125 H12O 0.9800 .
C16 C66 1.392(6) .
C16 C26 1.402(6) .
C26 C36 1.392(6) .
C26 C76 1.494(6) .
C36 C46 1.378(7) .
C36 H36 0.9500 .
C46 C56 1.378(7) .
C46 H46 0.9500 .
C56 C66 1.392(6) .
C56 H56 0.9500 .
C66 C106 1.497(5) .
C76 C86 1.512(5) .
C76 C96 1.534(5) .
C76 H76 1.0000 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C106 C116 1.526(5) .
C106 C126 1.536(5) .
C106 H106 1.0000 .
C116 H11V 0.9800 .
C116 H11W 0.9800 .
C116 H11X 0.9800 .
C126 H12P 0.9800 .
C126 H12Q 0.9800 .
C126 H12R 0.9800 .
C16" C26" 1.406(6) .
C16" C66" 1.410(6) .
C26" C36" 1.416(6) .
C26" C76" 1.511(5) .
C36" C46" 1.385(7) .
C36" H36" 0.9500 .
C46" C56" 1.376(7) .
C46" H46" 0.9500 .
C56" C66" 1.401(6) .
C56" H56" 0.9500 .
C66" C10" 1.505(5) .
C76" C96" 1.538(5) .
C76" C86" 1.545(5) .
C76" H76" 1.0000 .
C86" H86D 0.9800 .
C86" H86E 0.9800 .
C86" H86F 0.9800 .
C96" H96D 0.9800 .
C96" H96E 0.9800 .
C96" H96F 0.9800 .
C10" C11" 1.523(5) .
C10" C12" 1.534(5) .
C10" H10" 1.0000 .
C11" H11Y 0.9800 .
C11" H11Z 0.9800 .
C11" H11" 0.9800 .
C12" H12S 0.9800 .
C12" H12T 0.9800 .
C12" H12U 0.9800 .
C17 C37 1.366(5) 2_666
C17 C27 1.377(5) .
C17 D17A 0.9500 .
C27 C37 1.365(5) .
C27 D27A 0.9500 .
C37 C17 1.366(5) 2_666
C37 D37A 0.9500 .
C47 C57 1.379(4) .
C47 C67 1.380(4) 2_665
C47 D47A 0.9500 .
C57 C67 1.378(4) .
C57 D57A 0.9500 .
C67 C47 1.380(4) 2_665
C67 D67A 0.9500 .
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_4
N11 Co1 Co2 N14 81.99(8) . .
N21 Co1 Co2 N14 -91.31(8) . .
N11 Co1 Co2 N24 -91.88(10) . .
N21 Co1 Co2 N24 94.82(10) . .
N21 Co1 N11 C21 31.64(14) . .
Co2 Co1 N11 C21 -143.51(12) . .
N21 Co1 N11 C12 -139.25(14) . .
Co2 Co1 N11 C12 45.60(16) . .
N11 Co1 N21 C41 -19.56(15) . .
Co2 Co1 N21 C41 155.28(11) . .
N11 Co1 N21 C13 158.8(5) . .
Co2 Co1 N21 C13 -26.4(5) . .
N11 Co1 N21 C13' 168.7(4) . .
Co2 Co1 N21 C13' -16.5(5) . .
C12 N11 C21 C31 149.12(18) . .
Co1 N11 C21 C31 -22.0(2) . .
C12 N11 C21 C11 -35.2(3) . .
Co1 N11 C21 C11 153.67(15) . .
C81' C11 C21 N11 94.2(7) . .
C61' C11 C21 N11 -131.1(7) . .
C61 C11 C21 N11 33.2(3) . .
C81 C11 C21 N11 -91.6(3) . .
C71 C11 C21 N11 155.3(2) . .
C71' C11 C21 N11 -20.7(6) . .
C81' C11 C21 C31 -89.9(7) . .
C61' C11 C21 C31 44.8(7) . .
C61 C11 C21 C31 -150.9(2) . .
C81 C11 C21 C31 84.3(3) . .
C71 C11 C21 C31 -28.7(3) . .
C71' C11 C21 C31 155.2(6) . .
N11 C21 C31 C41 -10.6(3) . .
C11 C21 C31 C41 173.34(19) . .
C13 N21 C41 C31 179.1(5) . .
C13' N21 C41 C31 169.0(5) . .
Co1 N21 C41 C31 -2.8(2) . .
C13 N21 C41 C51 -2.6(6) . .
C13' N21 C41 C51 -12.6(6) . .
Co1 N21 C41 C51 175.55(14) . .
C21 C31 C41 N21 25.1(3) . .
C21 C31 C41 C51 -153.5(2) . .
N21 C41 C51 C111 -4.5(3) . .
C31 C41 C51 C111 173.95(19) . .
N21 C41 C51 C101 118.6(2) . .
C31 C41 C51 C101 -63.0(2) . .
N21 C41 C51 C91 -123.9(2) . .
C31 C41 C51 C91 54.6(2) . .
C21 N11 C12 C22 111.7(3) . .
Co1 N11 C12 C22 -77.4(3) . .
C21 N11 C12 C62 -68.8(3) . .
Co1 N11 C12 C62 102.0(2) . .
C62 C12 C22 C32 4.3(4) . .
N11 C12 C22 C32 -176.3(3) . .
C62 C12 C22 C72 170.4(3) . .
N11 C12 C22 C72 -10.1(4) . .
C62 C12 C22 C72' -161.8(3) . .
N11 C12 C22 C72' 17.6(4) . .
C12 C22 C32 C42 -1.4(6) . .
C72 C22 C32 C42 -168.5(4) . .
C72' C22 C32 C42 165.0(4) . .
C22 C32 C42 C52 -1.3(6) . .
C32 C42 C52 C62 1.2(5) . .
C42 C52 C62 C12 1.6(4) . .
C42 C52 C62 C102 -176.5(3) . .
C22 C12 C62 C52 -4.4(4) . .
N11 C12 C62 C52 176.1(2) . .
C22 C12 C62 C102 173.6(2) . .
N11 C12 C62 C102 -5.8(3) . .
C32 C22 C72 C92 55.2(6) . .
C12 C22 C72 C92 -111.1(5) . .
C32 C22 C72 C82 -67.3(4) . .
C12 C22 C72 C82 126.4(4) . .
C32 C22 C72' C92' 57.6(5) . .
C12 C22 C72' C92' -136.3(4) . .
C32 C22 C72' C82' -67.5(5) . .
C12 C22 C72' C82' 98.6(4) . .
C52 C62 C102 C112 42.7(4) . .
C12 C62 C102 C112 -135.3(4) . .
C52 C62 C102 C122 -81.0(4) . .
C12 C62 C102 C122 101.0(4) . .
C41 N21 C13 C63 -82.8(18) . .
Co1 N21 C13 C63 98.9(16) . .
C41 N21 C13 C23 92.0(16) . .
Co1 N21 C13 C23 -86.2(17) . .
C63 C13 C23 C33 0(2) . .
N21 C13 C23 C33 -174.3(12) . .
C63 C13 C23 C73 -177.8(14) . .
N21 C13 C23 C73 8(2) . .
C13 C23 C33 C43 -0.1(14) . .
C73 C23 C33 C43 177.9(6) . .
C23 C33 C43 C53 -0.9(9) . .
C33 C43 C53 C63 1.9(11) . .
C23 C13 C63 C53 1(3) . .
N21 C13 C63 C53 175.2(12) . .
C23 C13 C63 C103 178.4(15) . .
N21 C13 C63 C103 -7(2) . .
C43 C53 C63 C13 -1.7(15) . .
C43 C53 C63 C103 -179.4(8) . .
C33 C23 C73 C83 -106.4(7) . .
C13 C23 C73 C83 71.4(14) . .
C33 C23 C73 C93 15.6(9) . .
C13 C23 C73 C93 -166.6(13) . .
C13 C63 C103 C113 -106.7(15) . .
C53 C63 C103 C113 70.9(11) . .
C13 C63 C103 C123 133.1(14) . .
C53 C63 C103 C123 -49.3(12) . .
C41 N21 C13' C63' -84.6(19) . .
Co1 N21 C13' C63' 87.4(17) . .
C41 N21 C13' C23' 104.0(16) . .
Co1 N21 C13' C23' -84.0(18) . .
C63' C13' C23' C33' 5(2) . .
N21 C13' C23' C33' 176.8(12) . .
C63' C13' C23' C73' -177.7(12) . .
N21 C13' C23' C73' -6(2) . .
C13' C23' C33' C43' -3.4(15) . .
C73' C23' C33' C43' 179.5(6) . .
C23' C33' C43' C53' 0.4(10) . .
C33' C43' C53' C63' 0.7(11) . .
C23' C13' C63' C53' -4(2) . .
N21 C13' C63' C53' -175.7(12) . .
C23' C13' C63' C10' 176.5(12) . .
N21 C13' C63' C10' 5(2) . .
C43' C53' C63' C13' 1.3(16) . .
C43' C53' C63' C10' -179.3(8) . .
C33' C23' C73' C83' -74.6(8) . .
C13' C23' C73' C83' 108.3(13) . .
C33' C23' C73' C93' 46.4(8) . .
C13' C23' C73' C93' -130.7(13) . .
C13' C63' C10' C11' -113.6(15) . .
C53' C63' C10' C11' 67.0(11) . .
C13' C63' C10' C12' 124.3(14) . .
C53' C63' C10' C12' -55.1(11) . .
N24 Co2 N14 C24 31.77(14) . .
Co1 Co2 N14 C24 -143.78(11) . .
N24 Co2 N14 C15 -141.41(13) . .
Co1 Co2 N14 C15 43.04(15) . .
N14 Co2 N24 C44 -22.88(18) . .
Co1 Co2 N24 C44 152.44(14) . .
N14 Co2 N24 C16" 170.9(2) . .
Co1 Co2 N24 C16" -13.8(3) . .
N14 Co2 N24 C16 150.4(2) . .
Co1 Co2 N24 C16 -34.3(2) . .
C15 N14 C24 C34 153.48(18) . .
Co2 N14 C24 C34 -19.8(2) . .
C15 N14 C24 C14 -32.9(3) . .
Co2 N14 C24 C14 153.82(14) . .
C74 C14 C24 N14 -90.2(2) . .
C64 C14 C24 N14 30.1(3) . .
C84 C14 C24 N14 152.91(19) . .
C74 C14 C24 C34 83.8(2) . .
C64 C14 C24 C34 -155.9(2) . .
C84 C14 C24 C34 -33.1(2) . .
N14 C24 C34 C44 -12.9(3) . .
C14 C24 C34 C44 172.8(2) . .
C16" N24 C44 C34 166.6(3) . .
C16 N24 C44 C34 -171.4(3) . .
Co2 N24 C44 C34 1.5(3) . .
C16" N24 C44 C54 -14.6(4) . .
C16 N24 C44 C54 7.4(4) . .
Co2 N24 C44 C54 -179.69(18) . .
C24 C34 C44 N24 23.5(4) . .
C24 C34 C44 C54 -155.5(2) . .
N24 C44 C54 C114 -7.0(4) . .
C34 C44 C54 C114 171.9(2) . .
N24 C44 C54 C94 -126.2(2) . .
C34 C44 C54 C94 52.7(3) . .
N24 C44 C54 C104 115.9(3) . .
C34 C44 C54 C104 -65.2(2) . .
C24 N14 C15 C25 110.3(2) . .
Co2 N14 C15 C25 -76.6(2) . .
C24 N14 C15 C65 -71.3(2) . .
Co2 N14 C15 C65 101.86(17) . .
C65 C15 C25 C35 5.7(3) . .
N14 C15 C25 C35 -175.81(19) . .
C65 C15 C25 C75 -174.8(2) . .
N14 C15 C25 C75 3.7(3) . .
C15 C25 C35 C45 -0.8(4) . .
C75 C25 C35 C45 179.7(2) . .
C25 C35 C45 C55 -3.4(4) . .
C35 C45 C55 C65 2.6(3) . .
C45 C55 C65 C15 2.4(3) . .
C45 C55 C65 C105 -175.8(2) . .
C25 C15 C65 C55 -6.6(3) . .
N14 C15 C65 C55 174.95(17) . .
C25 C15 C65 C105 171.54(19) . .
N14 C15 C65 C105 -6.9(3) . .
C35 C25 C75 C95 57.6(3) . .
C15 C25 C75 C95 -121.9(3) . .
C35 C25 C75 C85 -66.3(3) . .
C15 C25 C75 C85 114.3(2) . .
C55 C65 C105 C125 -72.9(3) . .
C15 C65 C105 C125 109.0(3) . .
C55 C65 C105 C115 50.3(3) . .
C15 C65 C105 C115 -127.8(2) . .
C44 N24 C16 C66 -89.6(6) . .
Co2 N24 C16 C66 97.2(5) . .
C44 N24 C16 C26 93.5(7) . .
Co2 N24 C16 C26 -79.8(7) . .
C66 C16 C26 C36 3.0(9) . .
N24 C16 C26 C36 179.7(5) . .
C66 C16 C26 C76 -176.2(6) . .
N24 C16 C26 C76 0.5(9) . .
C16 C26 C36 C46 -1.5(8) . .
C76 C26 C36 C46 177.8(4) . .
C26 C36 C46 C56 -1.2(7) . .
C36 C46 C56 C66 2.5(7) . .
C46 C56 C66 C16 -1.0(8) . .
C46 C56 C66 C106 178.6(4) . .
C26 C16 C66 C56 -1.8(9) . .
N24 C16 C66 C56 -178.8(4) . .
C26 C16 C66 C106 178.6(5) . .
N24 C16 C66 C106 1.5(8) . .
C36 C26 C76 C86 -92.2(5) . .
C16 C26 C76 C86 87.1(6) . .
C36 C26 C76 C96 33.1(7) . .
C16 C26 C76 C96 -147.6(6) . .
C56 C66 C106 C116 70.8(5) . .
C16 C66 C106 C116 -109.5(6) . .
C56 C66 C106 C126 -51.5(6) . .
C16 C66 C106 C126 128.1(6) . .
C44 N24 C16" C26" 104.4(5) . .
Co2 N24 C16" C26" -89.5(5) . .
C44 N24 C16" C66" -77.3(7) . .
Co2 N24 C16" C66" 88.7(7) . .
C66" C16" C26" C36" 0.6(9) . .
N24 C16" C26" C36" 178.9(5) . .
C66" C16" C26" C76" -179.3(5) . .
N24 C16" C26" C76" -0.9(8) . .
C16" C26" C36" C46" -0.9(8) . .
C76" C26" C36" C46" 179.0(4) . .
C26" C36" C46" C56" 0.3(7) . .
C36" C46" C56" C66" 0.5(7) . .
C46" C56" C66" C16" -0.7(7) . .
C46" C56" C66" C10" 178.3(4) . .
C26" C16" C66" C56" 0.2(9) . .
N24 C16" C66" C56" -178.0(5) . .
C26" C16" C66" C10" -178.8(5) . .
N24 C16" C66" C10" 3.1(9) . .
C16" C26" C76" C96" -127.1(6) . .
C36" C26" C76" C96" 53.0(6) . .
C16" C26" C76" C86" 110.7(6) . .
C36" C26" C76" C86" -69.2(6) . .
C56" C66" C10" C11" 71.0(5) . .
C16" C66" C10" C11" -110.1(6) . .
C56" C66" C10" C12" -51.3(6) . .
C16" C66" C10" C12" 127.7(6) . .
C37 C17 C27 C37 0.7(7) 2_666 .
C17 C27 C37 C17 -0.7(7) . 2_666
C67 C47 C57 C67 -0.7(6) 2_665 .
C47 C57 C67 C47 0.7(6) . 2_665
