#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/91/4109134.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_4109134
loop_
_publ_author_name
'Ryan E. Cowley'
'Ranko P. Bontchev'
'John Sorrell'
'Orcino Sarracino'
'Yanhua Feng'
'Haobin Wang'
'Jeremy M. Smith'
_publ_section_title
;
 Formation of a Cobalt(III) Imido from a Cobalt(II) Amido Complex.
 Evidence for Proton-Coupled Electron Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2424
_journal_page_last               2425
_journal_paper_doi               10.1021/ja066899n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C31 H47 B Co N7'
_chemical_formula_weight         587.54
_chemical_name_systematic
;
 tert-Butylamidophenyltris-(1-tert-butyl-imidazol-2-ylidene)boratocobalt(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            17
_cell_length_a                   15.777(3)
_cell_length_b                   11.349(2)
_cell_length_c                   30.139(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5208.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32313
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         0.70
_exptl_absorpt_coefficient_mu    0.523
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       prism
_exptl_crystal_F_000             1889
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         12109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                10407
_reflns_number_total             12109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja066899nsi20060925_031241.cif
_cod_data_source_block           js80023
_cod_original_formula_sum        'C31 H47 B1 Co1 N7'
_cod_database_code               4109134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Co1 Co -0.44641(5) 0.43191(7) 0.73660(3) 0.0339(3) Uani 1 1 d .
B1 B -0.4219(5) 0.6490(7) 0.8008(3) 0.0354(18) Uani 1 1 d .
N1 N -0.4800(3) 0.6837(5) 0.75079(17) 0.0339(13) Uani 1 1 d .
N2 N -0.5520(4) 0.6614(5) 0.68026(17) 0.0383(14) Uani 1 1 d .
C1 C -0.4980(4) 0.6024(6) 0.7161(2) 0.0334(16) Uani 1 1 d .
C2 C -0.5258(4) 0.7858(6) 0.7368(2) 0.0395(17) Uani 1 1 d .
H2 H -0.5260 0.8524 0.7547 0.047 Uiso 1 1 calc R
C3 C -0.5690(5) 0.7728(6) 0.6939(2) 0.0415(18) Uani 1 1 d .
H3 H -0.6049 0.8289 0.6756 0.050 Uiso 1 1 calc R
C4 C -0.5880(5) 0.6105(7) 0.6338(2) 0.0447(18) Uani 1 1 d .
C5 C -0.6380(7) 0.7077(9) 0.6010(3) 0.084(3) Uani 1 1 d .
H5A H -0.5981 0.7698 0.5987 0.125 Uiso 1 1 calc R
H5B H -0.6843 0.7388 0.6128 0.125 Uiso 1 1 calc R
H5C H -0.6627 0.6746 0.5711 0.125 Uiso 1 1 calc R
C6 C -0.5098(5) 0.5683(7) 0.6165(2) 0.050(2) Uani 1 1 d .
H6A H -0.4724 0.6341 0.6149 0.075 Uiso 1 1 calc R
H6B H -0.5310 0.5343 0.5864 0.075 Uiso 1 1 calc R
H6C H -0.4772 0.5104 0.6372 0.075 Uiso 1 1 calc R
C7 C -0.6507(5) 0.5130(8) 0.6369(3) 0.063(2) Uani 1 1 d .
H7A H -0.6983 0.5444 0.6476 0.094 Uiso 1 1 calc R
H7B H -0.6205 0.4540 0.6579 0.094 Uiso 1 1 calc R
H7C H -0.6734 0.4784 0.6070 0.094 Uiso 1 1 calc R
N3 N -0.3327(3) 0.5943(5) 0.79582(17) 0.0329(13) Uani 1 1 d .
N4 N -0.2369(3) 0.4873(5) 0.77387(18) 0.0391(14) Uani 1 1 d .
C8 C -0.3252(4) 0.5012(6) 0.7692(2) 0.0357(16) Uani 1 1 d .
C9 C -0.2495(4) 0.6401(6) 0.8166(2) 0.0408(17) Uani 1 1 d .
H9 H -0.2374 0.7041 0.8366 0.049 Uiso 1 1 calc R
C10 C -0.1911(5) 0.5761(7) 0.8029(2) 0.0471(19) Uani 1 1 d .
H10 H -0.1307 0.5877 0.8110 0.056 Uiso 1 1 calc R
C11 C -0.1965(4) 0.3972(6) 0.7502(3) 0.0460(19) Uani 1 1 d .
C12 C -0.2325(6) 0.2817(8) 0.7586(4) 0.083(3) Uani 1 1 d .
H12A H -0.2950 0.2817 0.7459 0.124 Uiso 1 1 calc R
H12B H -0.2193 0.2676 0.7911 0.124 Uiso 1 1 calc R
H12C H -0.2066 0.2209 0.7443 0.124 Uiso 1 1 calc R
C13 C -0.2203(7) 0.4294(11) 0.6985(3) 0.097(4) Uani 1 1 d .
H13A H -0.1960 0.5051 0.6947 0.146 Uiso 1 1 calc R
H13B H -0.2830 0.4321 0.6868 0.146 Uiso 1 1 calc R
H13C H -0.1967 0.3711 0.6820 0.146 Uiso 1 1 calc R
C14 C -0.0975(5) 0.3984(10) 0.7683(4) 0.088(3) Uani 1 1 d .
H14A H -0.0753 0.4739 0.7623 0.132 Uiso 1 1 calc R
H14B H -0.0726 0.3381 0.7532 0.132 Uiso 1 1 calc R
H14C H -0.0818 0.3840 0.8008 0.132 Uiso 1 1 calc R
N5 N -0.4798(3) 0.5497(5) 0.81569(16) 0.0320(12) Uani 1 1 d .
N6 N -0.5498(3) 0.3869(5) 0.81668(16) 0.0315(13) Uani 1 1 d .
C15 C -0.4930(4) 0.4432(6) 0.7956(2) 0.0314(15) Uani 1 1 d .
C16 C -0.5318(4) 0.5626(6) 0.8463(2) 0.0330(16) Uani 1 1 d .
H16 H -0.5363 0.6302 0.8629 0.040 Uiso 1 1 calc R
C17 C -0.5737(4) 0.4622(6) 0.8475(2) 0.0334(16) Uani 1 1 d .
H17 H -0.6118 0.4454 0.8656 0.040 Uiso 1 1 calc R
C18 C -0.5740(4) 0.2589(6) 0.8105(2) 0.0407(17) Uani 1 1 d .
C19 C -0.6223(5) 0.2355(7) 0.7606(2) 0.0485(18) Uani 1 1 d .
H19A H -0.5849 0.2550 0.7412 0.073 Uiso 1 1 calc R
H19B H -0.6744 0.2830 0.7523 0.073 Uiso 1 1 calc R
H19C H -0.6381 0.1537 0.7569 0.073 Uiso 1 1 calc R
C20 C -0.4890(5) 0.1878(6) 0.8239(3) 0.051(2) Uani 1 1 d .
H20A H -0.4522 0.2093 0.8043 0.076 Uiso 1 1 calc R
H20B H -0.5024 0.1052 0.8204 0.076 Uiso 1 1 calc R
H20C H -0.4588 0.2041 0.8553 0.076 Uiso 1 1 calc R
C21 C -0.6342(5) 0.2260(8) 0.8405(3) 0.062(2) Uani 1 1 d .
H21A H -0.6045 0.2397 0.8722 0.092 Uiso 1 1 calc R
H21B H -0.6497 0.1442 0.8362 0.092 Uiso 1 1 calc R
H21C H -0.6864 0.2732 0.8321 0.092 Uiso 1 1 calc R
C22 C -0.3955(4) 0.7547(6) 0.8381(2) 0.0371(16) Uani 1 1 d .
C23 C -0.3740(5) 0.8678(7) 0.8268(3) 0.052(2) Uani 1 1 d .
H23 H -0.3875 0.8900 0.7960 0.062 Uiso 1 1 calc R
C24 C -0.3338(5) 0.9467(7) 0.8594(4) 0.063(2) Uani 1 1 d .
H24 H -0.3204 1.0213 0.8504 0.075 Uiso 1 1 calc R
C25 C -0.3132(5) 0.9197(9) 0.9040(3) 0.063(2) Uani 1 1 d .
H25 H -0.2860 0.9744 0.9261 0.076 Uiso 1 1 calc R
C26 C -0.3331(5) 0.8101(9) 0.9161(3) 0.064(3) Uani 1 1 d .
H26 H -0.3192 0.7900 0.9471 0.077 Uiso 1 1 calc R
C27 C -0.3728(4) 0.7286(7) 0.8843(2) 0.0432(17) Uani 1 1 d .
H27 H -0.3848 0.6540 0.8939 0.052 Uiso 1 1 calc R
N97 N -0.4771(5) 0.3186(6) 0.6894(2) 0.068(2) Uani 1 1 d .
H97 H -0.5093 0.3577 0.6667 0.081 Uiso 1 1 calc R
C28 C -0.4759(5) 0.2014(6) 0.6705(2) 0.0467(18) Uani 1 1 d .
C29 C -0.4217(6) 0.1953(8) 0.6362(3) 0.072(3) Uani 1 1 d .
H29A H -0.4439 0.2509 0.6120 0.109 Uiso 1 1 calc R
H29B H -0.4251 0.1172 0.6236 0.109 Uiso 1 1 calc R
H29C H -0.3617 0.2138 0.6512 0.109 Uiso 1 1 calc R
C30 C -0.5687(7) 0.1661(11) 0.6470(3) 0.091(3) Uani 1 1 d .
H30A H -0.5929 0.2202 0.6225 0.137 Uiso 1 1 calc R
H30B H -0.6035 0.1676 0.6688 0.137 Uiso 1 1 calc R
H30C H -0.5691 0.0880 0.6348 0.137 Uiso 1 1 calc R
C31 C -0.4436(7) 0.1141(8) 0.7080(3) 0.081(3) Uani 1 1 d .
H31A H -0.3846 0.1337 0.7246 0.122 Uiso 1 1 calc R
H31B H -0.4445 0.0367 0.6950 0.122 Uiso 1 1 calc R
H31C H -0.4808 0.1156 0.7286 0.122 Uiso 1 1 calc R
Co2 Co -0.20205(5) 0.53408(7) 1.06424(3) 0.0316(2) Uani 1 1 d .
B2 B -0.4033(4) 0.5692(6) 1.0290(2) 0.0295(17) Uani 1 1 d .
N8 N -0.3811(3) 0.4935(4) 1.07339(16) 0.0278(12) Uani 1 1 d .
N9 N -0.3018(3) 0.4177(5) 1.13752(16) 0.0328(12) Uani 1 1 d .
C32 C -0.2948(4) 0.4752(6) 1.0991(2) 0.0335(15) Uani 1 1 d .
C33 C -0.4394(4) 0.4401(6) 1.0954(2) 0.0351(16) Uani 1 1 d .
H33 H -0.5002 0.4361 1.0846 0.042 Uiso 1 1 calc R
C34 C -0.3894(4) 0.3954(6) 1.1355(2) 0.0386(17) Uani 1 1 d .
H34 H -0.4101 0.3566 1.1577 0.046 Uiso 1 1 calc R
C35 C -0.2283(5) 0.3831(7) 1.1765(2) 0.050(2) Uani 1 1 d .
C36 C -0.2627(6) 0.3626(9) 1.2189(3) 0.074(3) Uani 1 1 d .
H36A H -0.3056 0.3006 1.2127 0.111 Uiso 1 1 calc R
H36B H -0.2893 0.4336 1.2262 0.111 Uiso 1 1 calc R
H36C H -0.2149 0.3407 1.2445 0.111 Uiso 1 1 calc R
C37 C -0.1594(5) 0.4796(8) 1.1867(3) 0.061(2) Uani 1 1 d .
H37A H -0.1378 0.4926 1.1601 0.091 Uiso 1 1 calc R
H37B H -0.1118 0.4564 1.2121 0.091 Uiso 1 1 calc R
H37C H -0.1851 0.5510 1.1943 0.091 Uiso 1 1 calc R
C38 C -0.1904(6) 0.2689(8) 1.1642(3) 0.078(3) Uani 1 1 d .
H38A H -0.2349 0.2090 1.1584 0.117 Uiso 1 1 calc R
H38B H -0.1422 0.2448 1.1893 0.117 Uiso 1 1 calc R
H38C H -0.1699 0.2803 1.1372 0.117 Uiso 1 1 calc R
N10 N -0.3502(3) 0.6879(4) 1.04007(16) 0.0285(12) Uani 1 1 d .
N11 N -0.2444(3) 0.8140(5) 1.06421(19) 0.0353(13) Uani 1 1 d .
C39 C -0.2615(4) 0.6976(6) 1.0576(2) 0.0328(15) Uani 1 1 d .
C40 C -0.3867(4) 0.8009(5) 1.0342(2) 0.0297(15) Uani 1 1 d .
H40 H -0.4459 0.8186 1.0225 0.036 Uiso 1 1 calc R
C41 C -0.3218(4) 0.8790(6) 1.0484(2) 0.0385(17) Uani 1 1 d .
H41 H -0.3270 0.9606 1.0478 0.046 Uiso 1 1 calc R
C42 C -0.1552(5) 0.8659(7) 1.0824(3) 0.056(2) Uani 1 1 d .
C43 C -0.1017(7) 0.8410(14) 1.0499(5) 0.131(5) Uani 1 1 d .
H43A H -0.0995 0.7575 1.0452 0.196 Uiso 1 1 calc R
H43B H -0.0432 0.8705 1.0622 0.196 Uiso 1 1 calc R
H43C H -0.1276 0.8788 1.0210 0.196 Uiso 1 1 calc R
C44 C -0.1128(7) 0.8028(11) 1.1259(4) 0.127(5) Uani 1 1 d .
H44A H -0.1457 0.8166 1.1481 0.191 Uiso 1 1 calc R
H44B H -0.0539 0.8315 1.1378 0.191 Uiso 1 1 calc R
H44C H -0.1113 0.7199 1.1200 0.191 Uiso 1 1 calc R
C45 C -0.1612(7) 0.9948(9) 1.0915(7) 0.184(9) Uani 1 1 d .
H45A H -0.1834 1.0356 1.0630 0.275 Uiso 1 1 calc R
H45B H -0.1039 1.0245 1.1066 0.275 Uiso 1 1 calc R
H45C H -0.2001 1.0070 1.1109 0.275 Uiso 1 1 calc R
N12 N -0.3657(3) 0.5019(4) 0.99316(16) 0.0306(12) Uani 1 1 d .
N13 N -0.2704(3) 0.4360(5) 0.95816(16) 0.0329(12) Uani 1 1 d .
C46 C -0.2772(4) 0.4865(5) 0.9986(2) 0.0317(15) Uani 1 1 d .
C47 C -0.4119(4) 0.4562(5) 0.9511(2) 0.0333(16) Uani 1 1 d .
H47 H -0.4726 0.4532 0.9398 0.040 Uiso 1 1 calc R
C48 C -0.3517(4) 0.4164(6) 0.9293(2) 0.0368(16) Uani 1 1 d .
H48 H -0.3638 0.3824 0.9002 0.044 Uiso 1 1 calc R
C49 C -0.1835(4) 0.4120(6) 0.9472(2) 0.0423(17) Uani 1 1 d .
C50 C -0.1310(4) 0.3264(7) 0.9824(3) 0.0489(19) Uani 1 1 d .
H50A H -0.1621 0.2530 0.9803 0.073 Uiso 1 1 calc R
H50B H -0.1228 0.3587 1.0127 0.073 Uiso 1 1 calc R
H50C H -0.0748 0.3133 0.9765 0.073 Uiso 1 1 calc R
C51 C -0.1353(5) 0.5293(7) 0.9495(3) 0.059(2) Uani 1 1 d .
H51A H -0.1694 0.5822 0.9269 0.088 Uiso 1 1 calc R
H51B H -0.0792 0.5166 0.9434 0.088 Uiso 1 1 calc R
H51C H -0.1270 0.5631 0.9795 0.088 Uiso 1 1 calc R
C52 C -0.2055(6) 0.3576(9) 0.8979(3) 0.070(3) Uani 1 1 d .
H52A H -0.2378 0.4138 0.8762 0.105 Uiso 1 1 calc R
H52B H -0.2402 0.2877 0.8971 0.105 Uiso 1 1 calc R
H52C H -0.1519 0.3379 0.8902 0.105 Uiso 1 1 calc R
C53 C -0.5065(4) 0.6059(5) 1.0094(2) 0.0273(14) Uani 1 1 d .
C54 C -0.5647(4) 0.6199(6) 1.0372(2) 0.0329(15) Uani 1 1 d .
H54 H -0.5460 0.5984 1.0680 0.039 Uiso 1 1 calc R
C55 C -0.6495(4) 0.6648(6) 1.0205(2) 0.0379(17) Uani 1 1 d .
H55 H -0.6865 0.6713 1.0399 0.045 Uiso 1 1 calc R
C56 C -0.6782(4) 0.6992(6) 0.9756(2) 0.0402(17) Uani 1 1 d .
H56 H -0.7352 0.7271 0.9641 0.048 Uiso 1 1 calc R
C57 C -0.6216(4) 0.6921(5) 0.9473(2) 0.0350(16) Uani 1 1 d .
H57 H -0.6403 0.7165 0.9168 0.042 Uiso 1 1 calc R
C58 C -0.5369(4) 0.6483(6) 0.9646(2) 0.0338(15) Uani 1 1 d .
H58 H -0.4991 0.6473 0.9455 0.041 Uiso 1 1 calc R
N98 N -0.0836(4) 0.4964(12) 1.0870(3) 0.126(5) Uani 1 1 d .
H98 H -0.0913 0.4605 1.1107 0.152 Uiso 1 1 calc R
C59 C 0.0049(5) 0.4764(8) 1.0986(3) 0.063(2) Uani 1 1 d .
C60A C 0.0412(18) 0.348(3) 1.090(2) 0.17(2) Uani 0.50 1 d P
C60B C 0.001(2) 0.339(3) 1.1071(9) 0.125(12) Uani 0.50 1 d P
H60A H 0.0186 0.2759 1.1289 0.188 Uiso 1 1 calc R
H60B H -0.0556 0.3202 1.0868 0.188 Uiso 1 1 calc R
H60C H -0.0037 0.4106 1.1232 0.188 Uiso 1 1 calc R
C61 C 0.0561(6) 0.5330(13) 1.1453(4) 0.109(4) Uani 1 1 d .
H61A H 0.0467 0.6167 1.1441 0.164 Uiso 1 1 calc R
H61B H 0.1177 0.5169 1.1507 0.164 Uiso 1 1 calc R
H61C H 0.0352 0.5002 1.1699 0.164 Uiso 1 1 calc R
C62A C 0.054(3) 0.521(6) 1.0637(14) 0.115(13) Uani 0.50 1 d P
C62B C 0.026(3) 0.519(7) 1.0548(16) 0.19(3) Uani 0.50 1 d P
H62A H 0.0377 0.6026 1.0571 0.287 Uiso 1 1 calc R
H62B H -0.0227 0.5040 1.0289 0.287 Uiso 1 1 calc R
H62C H 0.0772 0.4787 1.0509 0.287 Uiso 1 1 calc R
Co3 Co -0.17609(5) 0.72483(8) 0.58786(3) 0.0345(3) Uani 1 1 d .
B3 B -0.0016(5) 0.6137(8) 0.6449(3) 0.0372(19) Uani 1 1 d .
N15 N 0.0149(3) 0.6929(5) 0.60524(18) 0.0346(13) Uani 1 1 d .
N16 N -0.0109(4) 0.8181(6) 0.54789(19) 0.0452(15) Uani 1 1 d .
C63 C -0.0506(5) 0.7628(6) 0.5782(2) 0.0404(17) Uani 1 1 d .
C64 C 0.0894(4) 0.6992(7) 0.5895(3) 0.0473(19) Uani 1 1 d .
H64 H 0.1414 0.6582 0.6015 0.057 Uiso 1 1 calc R
C65 C 0.0737(5) 0.7752(7) 0.5537(3) 0.050(2) Uani 1 1 d .
H65 H 0.1123 0.7950 0.5362 0.060 Uiso 1 1 calc R
C66 C -0.0517(5) 0.9058(7) 0.5129(2) 0.051(2) Uani 1 1 d .
C67 C 0.0191(6) 0.9753(11) 0.4984(4) 0.093(4) Uani 1 1 d .
H67A H 0.0548 1.0161 0.5245 0.139 Uiso 1 1 calc R
H67B H -0.0080 1.0313 0.4751 0.139 Uiso 1 1 calc R
H67C H 0.0550 0.9223 0.4864 0.139 Uiso 1 1 calc R
C68 C -0.1020(6) 0.9906(9) 0.5339(3) 0.088(3) Uani 1 1 d .
H68A H -0.0631 1.0274 0.5601 0.132 Uiso 1 1 calc R
H68B H -0.1475 0.9494 0.5434 0.132 Uiso 1 1 calc R
H68C H -0.1279 1.0498 0.5117 0.132 Uiso 1 1 calc R
C69 C -0.1034(7) 0.8464(11) 0.4739(3) 0.098(4) Uani 1 1 d .
H69A H -0.0671 0.7928 0.4624 0.146 Uiso 1 1 calc R
H69B H -0.1291 0.9027 0.4505 0.146 Uiso 1 1 calc R
H69C H -0.1491 0.8031 0.4824 0.146 Uiso 1 1 calc R
N17 N -0.0500(3) 0.6883(5) 0.67472(16) 0.0304(13) Uani 1 1 d .
N18 N -0.1463(3) 0.7956(5) 0.69639(17) 0.0349(13) Uani 1 1 d .
C70 C -0.1289(4) 0.7430(6) 0.6587(2) 0.0349(15) Uani 1 1 d .
C71 C -0.0189(4) 0.7085(7) 0.7204(2) 0.0402(17) Uani 1 1 d .
H71 H 0.0348 0.6835 0.7391 0.048 Uiso 1 1 calc R
C72 C -0.0803(5) 0.7718(6) 0.7338(2) 0.0458(19) Uani 1 1 d .
H72 H -0.0775 0.7950 0.7637 0.055 Uiso 1 1 calc R
C73 C -0.2282(5) 0.8618(6) 0.6963(2) 0.0467(19) Uani 1 1 d .
C74 C -0.3076(5) 0.7756(8) 0.6842(3) 0.064(2) Uani 1 1 d .
H74A H -0.3122 0.7411 0.6545 0.096 Uiso 1 1 calc R
H74B H -0.3606 0.8179 0.6836 0.096 Uiso 1 1 calc R
H74C H -0.2991 0.7145 0.7069 0.096 Uiso 1 1 calc R
C75 C -0.2387(6) 0.9590(7) 0.6599(3) 0.063(2) Uani 1 1 d .
H75A H -0.2412 0.9242 0.6306 0.094 Uiso 1 1 calc R
H75B H -0.1896 1.0119 0.6683 0.094 Uiso 1 1 calc R
H75C H -0.2920 1.0018 0.6582 0.094 Uiso 1 1 calc R
C76 C -0.2234(5) 0.9137(8) 0.7426(3) 0.061(2) Uani 1 1 d .
H76A H -0.2171 0.8516 0.7648 0.092 Uiso 1 1 calc R
H76B H -0.2762 0.9571 0.7413 0.092 Uiso 1 1 calc R
H76C H -0.1737 0.9656 0.7512 0.092 Uiso 1 1 calc R
N19 N -0.0686(3) 0.5155(5) 0.61835(17) 0.0333(13) Uani 1 1 d .
N20 N -0.1845(3) 0.4398(6) 0.57410(18) 0.0432(15) Uani 1 1 d .
C77 C -0.1493(4) 0.5438(6) 0.5920(2) 0.0327(15) Uani 1 1 d .
C78 C -0.0533(5) 0.3978(7) 0.6147(2) 0.0461(19) Uani 1 1 d .
H78 H -0.0012 0.3587 0.6285 0.055 Uiso 1 1 calc R
C79 C -0.1251(5) 0.3488(7) 0.5884(2) 0.0463(19) Uani 1 1 d .
H79 H -0.1338 0.2694 0.5810 0.056 Uiso 1 1 calc R
C80 C -0.2752(4) 0.4268(7) 0.5424(2) 0.0479(19) Uani 1 1 d .
C81 C -0.2778(5) 0.4876(9) 0.4973(3) 0.068(3) Uani 1 1 d .
H81A H -0.2348 0.4528 0.4839 0.102 Uiso 1 1 calc R
H81B H -0.2650 0.5699 0.5028 0.102 Uiso 1 1 calc R
H81C H -0.3351 0.4788 0.4766 0.102 Uiso 1 1 calc R
C82 C -0.3406(5) 0.4797(8) 0.5647(3) 0.067(2) Uani 1 1 d .
H82A H -0.3373 0.4401 0.5933 0.100 Uiso 1 1 calc R
H82B H -0.3986 0.4711 0.5448 0.100 Uiso 1 1 calc R
H82C H -0.3277 0.5618 0.5705 0.100 Uiso 1 1 calc R
C83 C -0.2946(5) 0.2931(8) 0.5353(4) 0.082(3) Uani 1 1 d .
H83A H -0.2925 0.2571 0.5644 0.123 Uiso 1 1 calc R
H83B H -0.2514 0.2574 0.5224 0.123 Uiso 1 1 calc R
H83C H -0.3519 0.2822 0.5149 0.123 Uiso 1 1 calc R
C84 C 0.0854(4) 0.5620(6) 0.6788(2) 0.0385(17) Uani 1 1 d .
C85 C 0.1643(4) 0.6227(7) 0.6903(2) 0.050(2) Uani 1 1 d .
H85 H 0.1704 0.6890 0.6732 0.060 Uiso 1 1 calc R
C86 C 0.2366(5) 0.5878(10) 0.7272(3) 0.072(3) Uani 1 1 d .
H86 H 0.2885 0.6308 0.7337 0.086 Uiso 1 1 calc R
C87 C 0.2299(7) 0.4926(11) 0.7528(4) 0.087(3) Uani 1 1 d .
H87 H 0.2770 0.4699 0.7770 0.104 Uiso 1 1 calc R
C88 C 0.1510(7) 0.4278(9) 0.7427(3) 0.078(3) Uani 1 1 d .
H88 H 0.1456 0.3616 0.7599 0.094 Uiso 1 1 calc R
C89 C 0.0788(5) 0.4652(7) 0.7054(3) 0.056(2) Uani 1 1 d .
H89 H 0.0264 0.4232 0.6991 0.067 Uiso 1 1 calc R
C90 C -0.6443(4) 0.3445(7) 0.4729(3) 0.052(2) Uani 1 1 d .
N99A N -0.2890(11) 0.7888(18) 0.5625(6) 0.057(5) Uani 0.50 1 d P
H99A H -0.2816 0.7542 0.5886 0.068 Uiso 0.50 1 calc PR
N99B N -0.2645(14) 0.807(2) 0.5456(6) 0.067(5) Uani 0.50 1 d P
C91A C -0.3367(18) 0.816(2) 0.4798(7) 0.092(7) Uani 0.50 1 d P
C91B C -0.4010(12) 0.805(2) 0.4783(7) 0.077(7) Uani 0.50 1 d P
H91A H -0.4215 0.7323 0.4628 0.115 Uiso 1 1 calc R
H91B H -0.4341 0.8693 0.4618 0.115 Uiso 1 1 calc R
H91C H -0.4083 0.8023 0.5089 0.115 Uiso 1 1 calc R
C92 C -0.6433(8) 0.4745(10) 0.4754(4) 0.105(4) Uani 1 1 d .
H92A H -0.6912 0.5009 0.4870 0.157 Uiso 1 1 calc R
H92B H -0.6494 0.5066 0.4453 0.157 Uiso 1 1 calc R
H92C H -0.5888 0.5003 0.4956 0.157 Uiso 1 1 calc R
C93A C -0.5450(19) 0.290(4) 0.4723(16) 0.36(5) Uani 0.50 1 d P
H93A H -0.5021 0.2364 0.4667 0.544 Uiso 1 1 calc R
H93B H -0.5837 0.2491 0.4868 0.544 Uiso 1 1 calc R
H93C H -0.5159 0.3524 0.4921 0.544 Uiso 1 1 calc R
C93B C -0.5804(11) 0.325(2) 0.4419(7) 0.073(6) Uani 0.50 1 d P
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'
Co Co 0.3494 0.9721 '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'
B B 0.0013 0.0007 '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
N97 Co1 C8 130.0(3) . .
N97 Co1 C15 127.1(3) . .
C8 Co1 C15 93.4(2) . .
N97 Co1 C1 113.4(3) . .
C8 Co1 C1 91.6(2) . .
C15 Co1 C1 89.9(2) . .
N3 B1 N5 109.9(5) . .
N3 B1 N1 108.3(5) . .
N5 B1 N1 102.2(5) . .
N3 B1 C22 106.4(5) . .
N5 B1 C22 113.0(5) . .
N1 B1 C22 116.9(6) . .
C1 N1 C2 110.2(5) . .
C1 N1 B1 120.6(5) . .
C2 N1 B1 128.7(5) . .
C1 N2 C3 110.2(5) . .
C1 N2 C4 124.2(6) . .
C3 N2 C4 125.6(5) . .
N2 C1 N1 103.7(5) . .
N2 C1 Co1 142.1(5) . .
N1 C1 Co1 113.8(4) . .
C3 C2 N1 107.9(6) . .
C2 C3 N2 107.9(6) . .
N2 C4 C7 108.9(6) . .
N2 C4 C6 107.4(5) . .
C7 C4 C6 113.1(6) . .
N2 C4 C5 109.3(6) . .
C7 C4 C5 109.2(7) . .
C6 C4 C5 109.0(6) . .
C8 N3 C9 109.8(5) . .
C8 N3 B1 125.6(5) . .
C9 N3 B1 124.5(5) . .
C8 N4 C10 108.9(6) . .
C8 N4 C11 125.7(6) . .
C10 N4 C11 125.3(5) . .
N3 C8 N4 105.9(6) . .
N3 C8 Co1 111.5(4) . .
N4 C8 Co1 142.6(5) . .
C10 C9 N3 107.7(6) . .
C9 C10 N4 107.6(6) . .
C12 C11 N4 107.2(6) . .
C12 C11 C14 110.7(7) . .
N4 C11 C14 110.7(6) . .
C12 C11 C13 112.3(8) . .
N4 C11 C13 107.4(6) . .
C14 C11 C13 108.5(7) . .
C15 N5 C16 110.1(5) . .
C15 N5 B1 123.0(5) . .
C16 N5 B1 126.5(5) . .
C15 N6 C17 110.2(5) . .
C15 N6 C18 124.4(5) . .
C17 N6 C18 125.1(5) . .
N5 C15 N6 104.6(5) . .
N5 C15 Co1 112.9(4) . .
N6 C15 Co1 140.7(5) . .
C17 C16 N5 108.3(6) . .
C16 C17 N6 106.6(5) . .
N6 C18 C19 109.7(5) . .
N6 C18 C21 110.0(6) . .
C19 C18 C21 108.4(6) . .
N6 C18 C20 107.6(5) . .
C19 C18 C20 110.4(6) . .
C21 C18 C20 110.8(6) . .
C27 C22 C23 115.5(7) . .
C27 C22 B1 119.6(6) . .
C23 C22 B1 123.2(6) . .
C24 C23 C22 121.8(8) . .
C25 C24 C23 121.6(8) . .
C24 C25 C26 118.0(8) . .
C25 C26 C27 121.9(9) . .
C26 C27 C22 121.1(8) . .
C28 N97 Co1 153.5(6) . .
N97 C28 C31 110.5(7) . .
N97 C28 C30 108.5(7) . .
C31 C28 C30 106.1(8) . .
N97 C28 C29 112.3(7) . .
C31 C28 C29 110.3(7) . .
C30 C28 C29 108.8(7) . .
N98 Co2 C39 128.9(4) . .
N98 Co2 C46 123.6(3) . .
C39 Co2 C46 90.5(2) . .
N98 Co2 C32 120.1(4) . .
C39 Co2 C32 88.7(2) . .
C46 Co2 C32 95.3(2) . .
N8 B2 N12 106.6(5) . .
N8 B2 N10 107.6(5) . .
N12 B2 N10 106.7(5) . .
N8 B2 C53 115.5(5) . .
N12 B2 C53 113.4(5) . .
N10 B2 C53 106.4(5) . .
C32 N8 C33 109.7(5) . .
C32 N8 B2 121.9(5) . .
C33 N8 B2 128.3(5) . .
C32 N9 C34 110.5(5) . .
C32 N9 C35 125.8(5) . .
C34 N9 C35 123.6(5) . .
N9 C32 N8 105.0(5) . .
N9 C32 Co2 142.6(5) . .
N8 C32 Co2 112.2(4) . .
C34 C33 N8 106.4(5) . .
C33 C34 N9 108.1(6) . .
N9 C35 C38 108.3(6) . .
N9 C35 C37 110.0(6) . .
C38 C35 C37 111.1(7) . .
N9 C35 C36 109.2(6) . .
C38 C35 C36 108.8(7) . .
C37 C35 C36 109.4(7) . .
C39 N10 C40 108.7(5) . .
C39 N10 B2 125.9(5) . .
C40 N10 B2 125.4(5) . .
C39 N11 C41 110.0(5) . .
C39 N11 C42 124.9(6) . .
C41 N11 C42 124.9(6) . .
N11 C39 N10 106.3(5) . .
N11 C39 Co2 142.7(5) . .
N10 C39 Co2 111.0(4) . .
C41 C40 N10 108.2(5) . .
C40 C41 N11 106.6(6) . .
C43 C42 C44 106.8(10) . .
C43 C42 N11 109.2(7) . .
C44 C42 N11 107.3(7) . .
C43 C42 C45 112.5(12) . .
C44 C42 C45 110.1(11) . .
N11 C42 C45 110.8(7) . .
C46 N12 C47 109.7(5) . .
C46 N12 B2 122.5(5) . .
C47 N12 B2 127.7(5) . .
C48 N13 C46 110.7(5) . .
C48 N13 C49 125.7(5) . .
C46 N13 C49 123.5(5) . .
N12 C46 N13 105.0(5) . .
N12 C46 Co2 112.8(4) . .
N13 C46 Co2 142.0(4) . .
C48 C47 N12 107.4(5) . .
C47 C48 N13 107.1(5) . .
C50 C49 N13 108.9(5) . .
C50 C49 C51 110.7(6) . .
N13 C49 C51 107.5(6) . .
C50 C49 C52 110.9(6) . .
N13 C49 C52 106.9(5) . .
C51 C49 C52 111.7(6) . .
C58 C53 C54 115.2(5) . .
C58 C53 B2 119.7(5) . .
C54 C53 B2 123.9(5) . .
C55 C54 C53 122.6(6) . .
C56 C55 C54 120.0(6) . .
C55 C56 C57 119.4(6) . .
C56 C57 C58 120.0(6) . .
C57 C58 C53 122.5(6) . .
C59 N98 Co2 172.4(9) . .
N98 C59 C62B 99.6(19) . .
N98 C59 C62A 115(2) . .
C62B C59 C62A 17(3) . .
N98 C59 C61 114.5(8) . .
C62B C59 C61 118(2) . .
C62A C59 C61 104.4(17) . .
N98 C59 C60B 96.9(14) . .
C62B C59 C60B 119(3) . .
C62A C59 C60B 119(3) . .
C61 C59 C60B 107.0(13) . .
N98 C59 C60A 119.4(14) . .
C62B C59 C60A 89(3) . .
C62A C59 C60A 86(3) . .
C61 C59 C60A 113(2) . .
C60B C59 C60A 33.4(14) . .
C60B C60A C59 72(3) . .
C60A C60B C59 75(3) . .
N99B Co3 N99A 22.8(5) . .
N99B Co3 C70 130.8(6) . .
N99A Co3 C70 115.1(6) . .
N99B Co3 C77 129.0(7) . .
N99A Co3 C77 123.7(7) . .
C70 Co3 C77 91.4(3) . .
N99B Co3 C63 111.3(7) . .
N99A Co3 C63 133.0(5) . .
C70 Co3 C63 91.4(2) . .
C77 Co3 C63 91.5(3) . .
N17 B3 N15 109.2(6) . .
N17 B3 C84 107.5(5) . .
N15 B3 C84 114.3(5) . .
N17 B3 N19 107.8(5) . .
N15 B3 N19 103.6(5) . .
C84 B3 N19 114.2(6) . .
C64 N15 C63 109.9(6) . .
C64 N15 B3 128.1(6) . .
C63 N15 B3 121.9(5) . .
C63 N16 C65 110.1(6) . .
C63 N16 C66 126.2(6) . .
C65 N16 C66 123.6(6) . .
N15 C63 N16 104.5(6) . .
N15 C63 Co3 112.5(4) . .
N16 C63 Co3 141.5(5) . .
C65 C64 N15 108.2(6) . .
C64 C65 N16 107.0(6) . .
C69 C66 N16 108.8(8) . .
C69 C66 C68 113.9(8) . .
N16 C66 C68 108.3(6) . .
C69 C66 C67 108.5(8) . .
N16 C66 C67 109.9(6) . .
C68 C66 C67 107.4(8) . .
C71 N17 C70 109.8(5) . .
C71 N17 B3 124.8(5) . .
C70 N17 B3 125.4(5) . .
C72 N18 C70 109.1(5) . .
C72 N18 C73 125.6(6) . .
C70 N18 C73 125.2(5) . .
N17 C70 N18 105.5(5) . .
N17 C70 Co3 111.6(4) . .
N18 C70 Co3 142.9(5) . .
C72 C71 N17 107.1(5) . .
N18 C72 C71 108.5(6) . .
N18 C73 C76 111.2(6) . .
N18 C73 C75 107.2(6) . .
C76 C73 C75 110.6(7) . .
N18 C73 C74 109.2(6) . .
C76 C73 C74 107.9(7) . .
C75 C73 C74 110.8(6) . .
C77 N19 C78 110.2(6) . .
C77 N19 B3 121.7(6) . .
C78 N19 B3 127.8(6) . .
C77 N20 C79 110.6(5) . .
C77 N20 C80 124.1(6) . .
C79 N20 C80 125.3(6) . .
N19 C77 N20 104.6(6) . .
N19 C77 Co3 114.4(4) . .
N20 C77 Co3 140.8(5) . .
C79 C78 N19 108.5(6) . .
C78 C79 N20 106.1(7) . .
C82 C80 N20 109.1(6) . .
C82 C80 C81 111.1(7) . .
N20 C80 C81 108.8(6) . .
C82 C80 C83 108.6(7) . .
N20 C80 C83 107.7(6) . .
C81 C80 C83 111.4(7) . .
C89 C84 C85 116.7(7) . .
C89 C84 B3 118.8(6) . .
C85 C84 B3 123.0(7) . .
C84 C85 C86 122.7(9) . .
C87 C86 C85 120.3(9) . .
C86 C87 C88 119.4(9) . .
C87 C88 C89 119.3(9) . .
C84 C89 C88 121.6(8) . .
N99A C90 N99B 29.7(6) 2_446 2_446
N99A C90 C92 118.3(11) 2_446 .
N99B C90 C92 107.9(12) 2_446 .
N99A C90 C91B 130.8(14) 2_446 2_446
N99B C90 C91B 116.4(13) 2_446 2_446
C92 C90 C91B 104.5(11) . 2_446
N99A C90 C93B 87.5(11) 2_446 .
N99B C90 C93B 117.1(12) 2_446 .
C92 C90 C93B 100.0(11) . .
C91B C90 C93B 108.9(11) 2_446 .
N99A C90 C91A 107.8(12) 2_446 2_446
N99B C90 C91A 83.1(12) 2_446 2_446
C92 C90 C91A 99.4(11) . 2_446
C91B C90 C91A 38.1(9) 2_446 2_446
C93B C90 C91A 145.5(13) . 2_446
N99A C90 C93A 109.6(13) 2_446 .
N99B C90 C93A 135.4(16) 2_446 .
C92 C90 C93A 112(2) . .
C91B C90 C93A 72.5(18) 2_446 .
C93B C90 C93A 36.4(19) . .
C91A C90 C93A 109(2) 2_446 .
N99B N99A C90 78(3) . 2_456
N99B N99A Co3 77(3) . .
C90 N99A Co3 154.3(12) 2_456 .
N99A N99B C90 73(3) . 2_456
N99A N99B Co3 80(3) . .
C90 N99B Co3 152.5(14) 2_456 .
C91B C91A C90 69(2) . 2_456
C91A C91B C90 73.2(17) . 2_456
C91A C91B C93A 129(2) . 2_456
C90 C91B C93A 57.6(11) 2_456 2_456
C93B C93A C90 64.9(15) . .
C93B C93A C91B 115(2) . 2_446
C90 C93A C91B 49.8(13) . 2_446
C93A C93B C90 79(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N97 1.886(7) .
Co1 C8 2.064(7) .
Co1 C15 2.099(6) .
Co1 C1 2.128(7) .
B1 N3 1.579(9) .
B1 N5 1.589(9) .
B1 N1 1.595(9) .
B1 C22 1.621(10) .
N1 C1 1.367(8) .
N1 C2 1.373(8) .
N2 C1 1.363(8) .
N2 C3 1.377(9) .
N2 C4 1.485(9) .
C2 C3 1.303(9) .
C4 C7 1.504(11) .
C4 C6 1.536(10) .
C4 C5 1.552(11) .
N3 C8 1.351(8) .
N3 C9 1.398(8) .
N4 C8 1.372(8) .
N4 C10 1.404(9) .
N4 C11 1.483(9) .
C9 C10 1.322(10) .
C11 C12 1.476(12) .
C11 C14 1.513(11) .
C11 C13 1.547(11) .
N5 C15 1.343(8) .
N5 C16 1.393(8) .
N6 C15 1.382(8) .
N6 C17 1.387(8) .
N6 C18 1.501(9) .
C16 C17 1.323(9) .
C18 C19 1.520(9) .
C18 C21 1.521(9) .
C18 C20 1.526(10) .
C22 C27 1.377(9) .
C22 C23 1.393(10) .
C23 C24 1.358(11) .
C24 C25 1.333(12) .
C25 C26 1.357(13) .
C26 C27 1.361(11) .
N97 C28 1.448(10) .
C28 C31 1.489(11) .
C28 C30 1.506(12) .
C28 C29 1.505(11) .
Co2 N98 1.865(6) .
Co2 C39 2.066(7) .
Co2 C46 2.093(6) .
Co2 C32 2.120(7) .
B2 N8 1.551(9) .
B2 N12 1.560(9) .
B2 N10 1.575(9) .
B2 C53 1.635(9) .
N8 C32 1.395(8) .
N8 C33 1.404(8) .
N9 C32 1.359(8) .
N9 C34 1.390(8) .
N9 C35 1.472(9) .
C33 C34 1.356(9) .
C35 C38 1.514(11) .
C35 C37 1.517(11) .
C35 C36 1.534(11) .
N10 C39 1.365(8) .
N10 C40 1.398(8) .
N11 C39 1.352(9) .
N11 C41 1.399(8) .
N11 C42 1.491(9) .
C40 C41 1.337(9) .
C42 C43 1.480(14) .
C42 C44 1.490(14) .
C42 C45 1.496(13) .
N12 C46 1.373(8) .
N12 C47 1.388(8) .
N13 C48 1.368(8) .
N13 C46 1.377(8) .
N13 C49 1.515(8) .
C47 C48 1.364(9) .
C49 C50 1.514(10) .
C49 C51 1.527(11) .
C49 C52 1.562(11) .
C53 C58 1.395(8) .
C53 C54 1.406(8) .
C54 C55 1.397(9) .
C55 C56 1.367(10) .
C56 C57 1.390(9) .
C57 C58 1.393(9) .
N98 C59 1.366(10) .
C59 C62B 1.52(5) .
C59 C62A 1.54(4) .
C59 C61 1.566(13) .
C59 C60B 1.59(3) .
C59 C60A 1.61(4) .
C60A C60B 0.92(4) .
Co3 N99B 1.87(2) .
Co3 N99A 1.891(18) .
Co3 C70 2.080(6) .
Co3 C77 2.095(7) .
Co3 C63 2.119(7) .
B3 N17 1.570(9) .
B3 N15 1.571(10) .
B3 C84 1.592(10) .
B3 N19 1.600(9) .
N15 C64 1.379(8) .
N15 C63 1.385(9) .
N16 C63 1.387(9) .
N16 C65 1.388(9) .
N16 C66 1.470(9) .
C64 C65 1.355(10) .
C66 C69 1.413(13) .
C66 C68 1.491(12) .
C66 C67 1.521(12) .
N17 C71 1.356(8) .
N17 C70 1.361(8) .
N18 C72 1.346(8) .
N18 C70 1.373(8) .
N18 C73 1.494(8) .
C71 C72 1.348(10) .
C73 C76 1.499(10) .
C73 C75 1.533(11) .
C73 C74 1.556(11) .
N19 C77 1.351(8) .
N19 C78 1.367(9) .
N20 C77 1.355(9) .
N20 C79 1.386(9) .
N20 C80 1.507(8) .
C78 C79 1.323(10) .
C80 C82 1.497(10) .
C80 C81 1.515(11) .
C80 C83 1.551(12) .
C84 C89 1.380(10) .
C84 C85 1.385(10) .
C85 C86 1.427(12) .
C86 C87 1.347(15) .
C87 C88 1.409(15) .
C88 C89 1.439(11) .
C90 N99A 1.434(19) 2_446
C90 N99B 1.47(2) 2_446
C90 C92 1.477(14) .
C90 C91B 1.526(19) 2_446
C90 C93B 1.557(18) .
C90 C91A 1.57(3) 2_446
C90 C93A 1.69(3) .
N99A N99B 0.744(16) .
N99A C90 1.434(19) 2_456
N99B C90 1.47(2) 2_456
C91A C91B 1.01(3) .
C91A C90 1.57(3) 2_456
C91B C90 1.526(19) 2_456
C91B C93A 1.90(5) 2_456
C93A C93B 1.02(5) .
C93A C91B 1.90(5) 2_446
