#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310602.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_4310602
loop_
_publ_author_name
'Lizhi Ouyang'
'Paul Rulis'
'W. Y. Ching'
'Giorgio Nardin'
'Lucio Randaccio'
_publ_section_title
;
 Accurate Redetermination of the X-ray Structure and Electronic Bonding in
 Adenosylcobalamin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1235
_journal_page_last               1241
_journal_paper_doi               10.1021/ic0348446
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'(C72 H100 Co N18 O17 P), 1.25(C2 H6 O), 8.25(H2 O)'
_chemical_formula_sum            'C75.75 H124 Co N18 O26.5 P'
_chemical_formula_weight         1800.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.194(15)
_cell_length_b                   21.32(2)
_cell_length_c                   27.55(3)
_cell_measurement_reflns_used    'three frames with I>20sigma(I)'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      'not available'
_cell_measurement_theta_min      'not available'
_cell_volume                     8924(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MAR 345'
_diffrn_measurement_method       '60 frames rotation 3° phi'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Electra synchrotron - Trieste, Italy'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73733
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20226
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_number         'not used'
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3834
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         19149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          2.329
_refine_ls_shift/su_mean         0.094
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1357P)²+11.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                18905
_reflns_number_total             19149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348446si20030717_042220.cif
_cod_data_source_block           adocbl
_cod_original_cell_volume        8923(16)
_cod_original_formula_sum        'C75.75 H124 Co N18 O26.50 P'
_cod_database_code               4310602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.23255(2) 0.440169(18) 0.296892(13) 0.01369(10) Uani 1 1 d . . .
C1 C 0.37807(19) 0.52316(13) 0.27531(10) 0.0151(5) Uani 1 1 d . . .
C2 C 0.46962(18) 0.53623(13) 0.30031(10) 0.0148(5) Uani 1 1 d . . .
C3 C 0.50529(19) 0.46800(14) 0.30784(10) 0.0162(5) Uani 1 1 d . . .
H3 H 0.5377 0.4666 0.3394 0.019 Uiso 1 1 calc R . .
C4 C 0.42066(19) 0.43098(14) 0.31348(10) 0.0154(5) Uani 1 1 d . . .
C5 C 0.41598(19) 0.36968(14) 0.33588(10) 0.0158(5) Uani 1 1 d . . .
C6 C 0.3408(2) 0.33460(14) 0.33326(10) 0.0181(6) Uani 1 1 d . . .
C7 C 0.3262(2) 0.26927(15) 0.35573(12) 0.0225(6) Uani 1 1 d . . .
C8 C 0.2446(2) 0.24726(14) 0.32565(12) 0.0214(6) Uani 1 1 d . . .
H8 H 0.2048 0.2205 0.3458 0.026 Uiso 1 1 calc R . .
C9 C 0.2020(2) 0.30918(14) 0.31424(11) 0.0197(6) Uani 1 1 d . . .
C10 C 0.1118(2) 0.31703(15) 0.30906(13) 0.0246(7) Uani 1 1 d . . .
H10 H 0.0765 0.2803 0.3104 0.030 Uiso 1 1 calc R . .
C11 C 0.0685(2) 0.37365(16) 0.30205(13) 0.0239(6) Uani 1 1 d . . .
C12 C -0.0309(2) 0.38174(18) 0.30884(14) 0.0296(7) Uani 1 1 d . . .
C14 C 0.0449(2) 0.47427(17) 0.28482(12) 0.0240(7) Uani 1 1 d . . .
C15 C 0.0610(2) 0.5366(2) 0.27952(18) 0.0412(11) Uani 1 1 d . . .
C16 C 0.1499(2) 0.56106(16) 0.27874(12) 0.0230(6) Uani 1 1 d . . .
C17 C 0.1750(2) 0.63047(15) 0.27329(12) 0.0222(6) Uani 1 1 d . . .
C18 C 0.2749(2) 0.62386(13) 0.26183(11) 0.0182(5) Uani 1 1 d . . .
H18 H 0.2810 0.6144 0.2264 0.022 Uiso 1 1 calc R . .
C19 C 0.29931(19) 0.56448(14) 0.29025(10) 0.0162(5) Uani 1 1 d . . .
H19 H 0.3062 0.5759 0.3253 0.019 Uiso 1 1 calc R . .
C20 C 0.3830(2) 0.51996(14) 0.21912(10) 0.0178(5) Uani 1 1 d . . .
H20A H 0.4072 0.5594 0.2065 0.027 Uiso 1 1 calc R . .
H20B H 0.3238 0.5135 0.2059 0.027 Uiso 1 1 calc R . .
H20C H 0.4211 0.4850 0.2094 0.027 Uiso 1 1 calc R . .
N21 N 0.35287(16) 0.46061(11) 0.29567(9) 0.0140(4) Uani 1 1 d . . .
N22 N 0.26183(17) 0.35525(12) 0.31271(9) 0.0160(4) Uani 1 1 d . . .
N23 N 0.10787(17) 0.42863(12) 0.29366(9) 0.0184(5) Uani 1 1 d . . .
N24 N 0.21840(16) 0.52583(12) 0.28493(8) 0.0155(5) Uani 1 1 d . . .
C25 C 0.5315(2) 0.57834(15) 0.27038(12) 0.0225(6) Uani 1 1 d . . .
H25A H 0.5055 0.6202 0.2672 0.034 Uiso 1 1 calc R . .
H25B H 0.5398 0.5601 0.2381 0.034 Uiso 1 1 calc R . .
H25C H 0.5885 0.5816 0.2868 0.034 Uiso 1 1 calc R . .
C26 C 0.45479(19) 0.56469(14) 0.35243(10) 0.0171(5) Uani 1 1 d . . .
H26A H 0.4302 0.6075 0.3489 0.020 Uiso 1 1 calc R . .
H26B H 0.4103 0.5389 0.3695 0.020 Uiso 1 1 calc R . .
C27 C 0.5376(2) 0.56840(15) 0.38402(11) 0.0205(6) Uani 1 1 d . . .
O28 O 0.59250(18) 0.60979(13) 0.37802(10) 0.0335(6) Uani 1 1 d . . .
N29 N 0.5463(2) 0.52445(15) 0.41836(10) 0.0266(6) Uani 1 1 d . . .
H29A H 0.5927 0.5247 0.4375 0.032 Uiso 1 1 calc R . .
H29B H 0.5058 0.4953 0.4218 0.032 Uiso 1 1 calc R . .
C30 C 0.5648(2) 0.43788(16) 0.26817(11) 0.0203(6) Uani 1 1 d . . .
H30A H 0.5610 0.3917 0.2711 0.024 Uiso 1 1 calc R . .
H30B H 0.5415 0.4496 0.2358 0.024 Uiso 1 1 calc R . .
C31 C 0.6620(2) 0.45741(16) 0.27099(12) 0.0253(7) Uani 1 1 d . . .
H31A H 0.6953 0.4360 0.2449 0.030 Uiso 1 1 calc R . .
H31B H 0.6668 0.5032 0.2656 0.030 Uiso 1 1 calc R . .
C32 C 0.7026(2) 0.44103(16) 0.31968(12) 0.0215(6) Uani 1 1 d . . .
O33 O 0.70102(16) 0.38643(11) 0.33558(9) 0.0245(5) Uani 1 1 d . . .
N34 N 0.7390(2) 0.48757(13) 0.34473(12) 0.0295(6) Uani 1 1 d . . .
H34A H 0.7628 0.4801 0.3733 0.035 Uiso 1 1 calc R . .
H34B H 0.7394 0.5259 0.3328 0.035 Uiso 1 1 calc R . .
C35 C 0.4961(2) 0.34721(15) 0.36390(11) 0.0215(6) Uani 1 1 d . . .
H35A H 0.5296 0.3835 0.3755 0.032 Uiso 1 1 calc R . .
H35B H 0.5333 0.3217 0.3426 0.032 Uiso 1 1 calc R . .
H35C H 0.4770 0.3219 0.3917 0.032 Uiso 1 1 calc R . .
C36 C 0.4035(3) 0.22277(16) 0.35261(15) 0.0313(8) Uani 1 1 d . . .
H36A H 0.4346 0.2288 0.3218 0.047 Uiso 1 1 calc R . .
H36B H 0.3809 0.1797 0.3544 0.047 Uiso 1 1 calc R . .
H36C H 0.4440 0.2302 0.3797 0.047 Uiso 1 1 calc R . .
C37 C 0.2979(3) 0.28107(17) 0.40910(13) 0.0287(7) Uani 1 1 d . . .
H37A H 0.3451 0.3055 0.4252 0.034 Uiso 1 1 calc R . .
H37B H 0.2446 0.3078 0.4087 0.034 Uiso 1 1 calc R . .
C38 C 0.2785(3) 0.2241(2) 0.44034(14) 0.0401(10) Uani 1 1 d . . .
O39 O 0.2662(3) 0.17172(15) 0.42421(11) 0.0514(9) Uani 1 1 d . . .
N40 N 0.2732(7) 0.2365(3) 0.48742(18) 0.126(4) Uani 1 1 d . . .
H40A H 0.2604 0.2064 0.5081 0.151 Uiso 1 1 calc R . .
H40B H 0.2824 0.2749 0.4980 0.151 Uiso 1 1 calc R . .
C41 C 0.2722(2) 0.21287(14) 0.27879(13) 0.0239(6) Uani 1 1 d . . .
H41A H 0.2994 0.1723 0.2878 0.029 Uiso 1 1 calc R . .
H41B H 0.3178 0.2382 0.2622 0.029 Uiso 1 1 calc R . .
C42 C 0.1969(2) 0.20002(16) 0.24264(14) 0.0271(7) Uani 1 1 d . . .
H42A H 0.1473 0.1788 0.2592 0.032 Uiso 1 1 calc R . .
H42B H 0.1752 0.2398 0.2285 0.032 Uiso 1 1 calc R . .
C43 C 0.2348(2) 0.15784(16) 0.20292(13) 0.0266(6) Uani 1 1 d . . .
O44 O 0.23369(18) 0.10068(12) 0.20761(11) 0.0342(6) Uani 1 1 d . . .
N45 N 0.2750(3) 0.18550(16) 0.16528(14) 0.0398(8) Uani 1 1 d . . .
H45A H 0.3015 0.1625 0.1431 0.048 Uiso 1 1 calc R . .
H45B H 0.2750 0.2267 0.1627 0.048 Uiso 1 1 calc R . .
C46 C -0.0837(3) 0.3255(3) 0.2931(2) 0.0499(12) Uani 1 1 d . . .
H46A H -0.0708 0.2900 0.3146 0.075 Uiso 1 1 calc R . .
H46B H -0.0681 0.3144 0.2597 0.075 Uiso 1 1 calc R . .
H46C H -0.1466 0.3354 0.2948 0.075 Uiso 1 1 calc R . .
C47 C -0.0492(3) 0.39508(19) 0.36365(14) 0.0317(8) Uani 1 1 d . . .
H47A H -0.0228 0.4354 0.3727 0.048 Uiso 1 1 calc R . .
H47B H -0.0233 0.3616 0.3834 0.048 Uiso 1 1 calc R . .
H47C H -0.1128 0.3966 0.3692 0.048 Uiso 1 1 calc R . .
C13 C -0.0449(2) 0.44398(19) 0.28157(11) 0.0398(10) Uani 1 1 d G . .
C48 C -0.0631(2) 0.42902(19) 0.22551(10) 0.066(3) Uiso 0.50 1 d PG . .
C49 C -0.14625(19) 0.39723(16) 0.20846(10) 0.0329(15) Uani 0.50 1 d PG . .
C50 C -0.1642(2) 0.34316(18) 0.17103(11) 0.0356(16) Uani 0.50 1 d PG . .
O51 O -0.2436(3) 0.3300(3) 0.17215(13) 0.0486(19) Uani 0.50 1 d PG . .
N52 N -0.0975(3) 0.3282(3) 0.13980(19) 0.052(2) Uani 0.50 1 d PG . .
C481 C -0.0875(5) 0.4515(3) 0.2332(3) 0.0271(14) Uani 0.50 1 d P . .
C491 C -0.1110(4) 0.5135(3) 0.2135(2) 0.0264(14) Uani 0.50 1 d P . .
C501 C -0.1712(4) 0.5130(3) 0.1693(2) 0.0172(11) Uani 0.50 1 d P . .
O511 O -0.2249(4) 0.4713(2) 0.16000(18) 0.0330(12) Uani 0.50 1 d P . .
N521 N -0.1703(4) 0.5692(3) 0.1458(2) 0.0260(12) Uani 0.50 1 d P . .
C53 C -0.0132(3) 0.5869(3) 0.2888(3) 0.0653(16) Uani 1 1 d . . .
H53A H 0.0119 0.6230 0.3059 0.098 Uiso 1 1 calc R . .
H53B H -0.0600 0.5682 0.3085 0.098 Uiso 1 1 calc R . .
H53C H -0.0376 0.6007 0.2576 0.098 Uiso 1 1 calc R . .
C54 C 0.1599(4) 0.6642(2) 0.32229(14) 0.0465(12) Uani 1 1 d . . .
H54A H 0.2017 0.6482 0.3464 0.070 Uiso 1 1 calc R . .
H54B H 0.0997 0.6565 0.3334 0.070 Uiso 1 1 calc R . .
H54C H 0.1689 0.7094 0.3181 0.070 Uiso 1 1 calc R . .
C55 C 0.1276(2) 0.66746(14) 0.23223(12) 0.0212(6) Uani 1 1 d . . .
H55A H 0.0667 0.6766 0.2429 0.025 Uiso 1 1 calc R . .
H55B H 0.1581 0.7081 0.2278 0.025 Uiso 1 1 calc R . .
C56 C 0.1236(3) 0.63406(19) 0.18335(15) 0.0363(9) Uani 1 1 d . . .
H56A H 0.1053 0.5899 0.1882 0.044 Uiso 1 1 calc R . .
H56B H 0.1828 0.6340 0.1683 0.044 Uiso 1 1 calc R . .
C57 C 0.0586(4) 0.6669(2) 0.14978(19) 0.0578(17) Uani 1 1 d . . .
O58 O -0.0201(3) 0.6688(2) 0.15895(18) 0.0828(17) Uani 1 1 d . . .
N59 N 0.0952(4) 0.69598(18) 0.11128(17) 0.0681(17) Uani 1 1 d . . .
H59 H 0.1520 0.6906 0.1062 0.082 Uiso 1 1 d . . .
C60 C 0.3309(2) 0.68205(15) 0.27307(14) 0.0281(7) Uani 1 1 d . . .
H60A H 0.3047 0.7052 0.3007 0.034 Uiso 1 1 calc R . .
H60B H 0.3909 0.6688 0.2826 0.034 Uiso 1 1 calc R . .
C61 C 0.3364(2) 0.72510(16) 0.22911(15) 0.0282(7) Uani 1 1 d . . .
O62 O 0.3617(3) 0.70382(15) 0.19002(14) 0.0620(12) Uani 1 1 d . . .
N63 N 0.3148(2) 0.78444(13) 0.23577(12) 0.0267(6) Uani 1 1 d . . .
H63A H 0.3284 0.8132 0.2140 0.032 Uiso 1 1 d . . .
H63B H 0.2867 0.7961 0.2625 0.032 Uiso 1 1 d . . .
C1PR C 0.0469(7) 0.7370(3) 0.0790(2) 0.098(3) Uani 1 1 d . . .
H1P1 H 0.0887 0.7673 0.0645 0.117 Uiso 1 1 calc R . .
H1P2 H 0.0040 0.7612 0.0985 0.117 Uiso 1 1 calc R . .
C2PR C -0.0029(5) 0.7042(2) 0.03759(18) 0.0608(18) Uani 1 1 d . . .
H2PR H -0.0509 0.6770 0.0508 0.073 Uiso 1 1 calc R . .
C3PR C -0.0406(6) 0.7536(3) 0.0032(2) 0.089(3) Uani 1 1 d . . .
H3P1 H -0.0844 0.7789 0.0205 0.134 Uiso 1 1 calc R . .
H3P2 H -0.0684 0.7328 -0.0245 0.134 Uiso 1 1 calc R . .
H3P3 H 0.0070 0.7809 -0.0083 0.134 Uiso 1 1 calc R . .
P P 0.03481(6) 0.59677(4) -0.00292(3) 0.02235(17) Uani 1 1 d . . .
O2P O 0.0502(4) 0.56598(15) 0.04982(10) 0.0667(13) Uani 1 1 d . . .
O3P O 0.0594(2) 0.66695(12) 0.00921(12) 0.0402(7) Uani 1 1 d . . .
O4P O 0.1012(2) 0.57204(15) -0.03790(13) 0.0465(8) Uani 1 1 d . . .
O5P O -0.05852(19) 0.59212(13) -0.01787(11) 0.0362(6) Uani 1 1 d . . .
C1R C 0.1317(2) 0.42008(15) 0.09823(11) 0.0220(6) Uani 1 1 d . . .
H1R H 0.1419 0.3869 0.0732 0.026 Uiso 1 1 calc R . .
C2R C 0.1523(3) 0.48468(17) 0.07618(12) 0.0282(7) Uani 1 1 d . . .
H2R H 0.1997 0.4826 0.0510 0.034 Uiso 1 1 calc R . .
C3R C 0.0621(3) 0.50019(16) 0.05431(13) 0.0303(8) Uani 1 1 d . . .
H3R H 0.0546 0.4791 0.0222 0.036 Uiso 1 1 calc R . .
C4R C -0.0015(3) 0.4733(3) 0.09137(18) 0.0548(15) Uani 1 1 d . . .
H4R H -0.0056 0.5049 0.1181 0.066 Uiso 1 1 calc R . .
C5R C -0.0896(4) 0.4610(7) 0.0762(3) 0.141(6) Uani 1 1 d . . .
H5R1 H -0.1213 0.4382 0.1022 0.169 Uiso 1 1 calc R . .
H5R2 H -0.1206 0.5011 0.0704 0.169 Uiso 1 1 calc R . .
O6R O 0.04276(18) 0.42007(15) 0.11152(10) 0.0361(6) Uani 1 1 d . . .
O7R O 0.1724(3) 0.52724(14) 0.11362(11) 0.0551(10) Uani 1 1 d . . .
H7R H 0.2219 0.5184 0.1254 0.083 Uiso 1 1 calc . . .
O8R O -0.0899(3) 0.4261(4) 0.0351(3) 0.109(2) Uani 1 1 d . . .
H8R H -0.0642 0.3919 0.0402 0.163 Uiso 1 1 calc . . .
N1B N 0.18430(19) 0.40591(13) 0.14131(10) 0.0222(5) Uani 1 1 d . . .
C2B C 0.1726(2) 0.43054(14) 0.18705(11) 0.0192(6) Uani 1 1 d . . .
H2B H 0.1250 0.4574 0.1954 0.023 Uiso 1 1 calc R . .
N3B N 0.23433(18) 0.41306(11) 0.21836(9) 0.0168(5) Uani 1 1 d . . .
C4B C 0.3687(2) 0.34489(14) 0.20424(12) 0.0208(6) Uani 1 1 d . . .
H4B H 0.3902 0.3471 0.2366 0.025 Uiso 1 1 calc R . .
C5B C 0.4142(2) 0.31107(16) 0.16891(13) 0.0250(6) Uani 1 1 d . . .
C6B C 0.3833(2) 0.30807(17) 0.11983(13) 0.0271(7) Uani 1 1 d . . .
C7B C 0.3064(3) 0.33918(17) 0.10657(12) 0.0260(7) Uani 1 1 d . . .
H7B H 0.2858 0.3384 0.0740 0.031 Uiso 1 1 calc R . .
C8B C 0.2607(2) 0.37157(15) 0.14279(11) 0.0209(6) Uani 1 1 d . . .
C9B C 0.2910(2) 0.37547(14) 0.19111(11) 0.0190(6) Uani 1 1 d . . .
C10B C 0.4957(3) 0.2751(2) 0.18386(15) 0.0357(8) Uani 1 1 d . . .
H10A H 0.5472 0.2925 0.1672 0.054 Uiso 1 1 calc R . .
H10B H 0.4888 0.2309 0.1751 0.054 Uiso 1 1 calc R . .
H10C H 0.5039 0.2787 0.2190 0.054 Uiso 1 1 calc R . .
C11B C 0.4338(3) 0.2710(2) 0.08188(16) 0.0426(10) Uani 1 1 d . . .
H11A H 0.4961 0.2829 0.0829 0.064 Uiso 1 1 calc R . .
H11B H 0.4098 0.2802 0.0496 0.064 Uiso 1 1 calc R . .
H11C H 0.4280 0.2261 0.0886 0.064 Uiso 1 1 calc R . .
N1A N -0.2658(2) 0.52671(15) 0.46908(13) 0.0322(6) Uani 1 1 d . . .
C2A C -0.2187(3) 0.5698(2) 0.44505(16) 0.0372(9) Uani 1 1 d . . .
H2A H -0.2515 0.6034 0.4314 0.045 Uiso 1 1 calc R . .
N3A N -0.1313(2) 0.57204(15) 0.43763(13) 0.0334(7) Uani 1 1 d . . .
C4A C -0.0908(2) 0.52291(18) 0.45831(13) 0.0277(7) Uani 1 1 d . . .
C5A C -0.1306(2) 0.47467(16) 0.48398(12) 0.0250(6) Uani 1 1 d . . .
C6A C -0.2223(2) 0.47761(16) 0.49059(12) 0.0247(6) Uani 1 1 d . . .
N7A N -0.0686(2) 0.43072(16) 0.49903(12) 0.0330(7) Uani 1 1 d . . .
C8A C 0.0057(3) 0.45367(19) 0.48312(14) 0.0337(8) Uani 1 1 d . . .
H8A H 0.0606 0.4334 0.4882 0.040 Uiso 1 1 calc R . .
N9A N -0.0015(2) 0.50950(16) 0.45838(11) 0.0297(6) Uani 1 1 d . . .
N10A N -0.2690(2) 0.43652(15) 0.51660(11) 0.0312(6) Uani 1 1 d . . .
H10D H -0.3263 0.4413 0.5196 0.037 Uiso 1 1 calc R . .
H10E H -0.2426 0.4047 0.5307 0.037 Uiso 1 1 calc R . .
C11A C 0.0657(2) 0.54667(18) 0.43448(13) 0.0293(7) Uani 1 1 d . . .
H11D H 0.0392 0.5872 0.4235 0.035 Uiso 1 1 calc R . .
C12A C 0.1454(2) 0.5607(2) 0.46719(13) 0.0319(7) Uani 1 1 d . . .
H12A H 0.1312 0.5544 0.5023 0.038 Uiso 1 1 calc R . .
C13A C 0.2131(2) 0.51284(17) 0.44901(11) 0.0235(6) Uani 1 1 d . . .
H13A H 0.2016 0.4711 0.4644 0.028 Uiso 1 1 calc R . .
C14A C 0.1917(2) 0.50960(16) 0.39405(11) 0.0212(6) Uani 1 1 d . . .
H14A H 0.2169 0.5472 0.3774 0.025 Uiso 1 1 calc R . .
C15A C 0.22512(19) 0.45120(14) 0.37003(10) 0.0176(5) Uani 1 1 d . . .
H15A H 0.1884 0.4163 0.3823 0.021 Uiso 1 1 calc R . .
H15B H 0.2852 0.4441 0.3828 0.021 Uiso 1 1 calc R . .
O16A O 0.09684(16) 0.51290(14) 0.39294(9) 0.0304(6) Uani 1 1 d . . .
O17A O 0.1756(2) 0.62261(15) 0.45785(13) 0.0469(8) Uani 1 1 d . . .
H17A H 0.1388 0.6486 0.4684 0.070 Uiso 1 1 calc . . .
O18A O 0.30057(17) 0.53154(13) 0.45841(9) 0.0285(5) Uani 1 1 d . . .
H18A H 0.3005 0.5663 0.4728 0.043 Uiso 1 1 calc . . .
C1AC C -0.0003(15) 0.2616(11) 0.1153(8) 0.106(6) Uiso 0.50 1 d P . .
C2AC C -0.0120(15) 0.2908(10) 0.1596(8) 0.102(5) Uiso 0.50 1 d P . .
C3AC C 0.0864(13) 0.2263(9) 0.1056(7) 0.094(5) Uiso 0.50 1 d P . .
O4AC O -0.0721(17) 0.2545(12) 0.0818(10) 0.184(9) Uiso 0.50 1 d P . .
C4AC C 0.0720(5) 0.9548(3) 0.8773(3) 0.0515(15) Uiso 0.75 1 d P . .
C5AC C 0.0296(8) 1.0057(6) 0.8952(4) 0.086(3) Uiso 0.75 1 d P . .
C6AC C 0.0755(13) 1.0666(9) 0.9040(7) 0.140(6) Uiso 0.75 1 d P . .
O8AC O -0.0615(6) 1.0047(4) 0.9072(3) 0.099(2) Uiso 0.75 1 d P . .
O1W O 0.3121(3) 0.83847(16) 1.06918(11) 0.0520(9) Uani 1 1 d G . .
H1WA H 0.2980 0.8525 1.1004 0.078 Uiso 1 1 d G . .
H1WB H 0.3432 0.8700 1.0529 0.078 Uiso 1 1 d G . .
O2W O 0.2937(6) 0.7151(2) 1.09953(19) 0.103(2) Uani 1 1 d G . .
H2WA H 0.3073 0.7522 1.0831 0.154 Uiso 1 1 d G . .
H2WB H 0.3155 0.7175 1.1312 0.154 Uiso 1 1 d G . .
O3W O 0.2739(4) 0.6283(3) 1.0064(4) 0.119(3) Uani 1 1 d G . .
H3WA H 0.2139 0.6191 1.0088 0.178 Uiso 1 1 d G . .
H3WB H 0.3064 0.5948 1.0191 0.178 Uiso 1 1 d G . .
O4W O 0.3163(4) 0.5822(3) 1.08402(15) 0.146(5) Uani 0.75 1 d PG . .
H4WA H 0.3262 0.6246 1.0908 0.220 Uiso 0.75 1 d PG . .
H4WB H 0.3686 0.5598 1.0887 0.220 Uiso 0.75 1 d PG . .
O5W O 0.0670(3) 0.72266(19) 0.44640(15) 0.108(4) Uiso 0.50 1 d PG . .
O6W O 0.1949(5) 0.2292(3) 0.90609(16) 0.097(3) Uiso 0.50 1 d PG . .
O6W1 O 0.1665(5) 0.3055(3) 0.92095(15) 0.088(6) Uiso 0.25 1 d PG . .
O6W2 O 0.1267(4) 0.3363(3) 0.94604(15) 0.074(5) Uiso 0.25 1 d PG . .
O6W3 O 0.2037(5) 0.2084(3) 0.97222(17) 0.125(10) Uiso 0.25 1 d PG . .
O7W O 0.1947(4) 0.3119(3) 0.00121(15) 0.100(4) Uiso 0.50 1 d PG . .
O8W O 0.0041(4) 0.3288(3) 0.01548(15) 0.105(4) Uiso 0.50 1 d PG . .
O9W O -0.2337(3) 0.5416(2) 0.19377(14) 0.064(2) Uiso 0.50 1 d PG . .
O10W O -0.1444(3) 0.6111(2) 0.12546(14) 0.0528(17) Uiso 0.50 1 d PG . .
O11W O -0.1363(6) 1.0050(3) 0.90770(19) 0.061(4) Uiso 0.25 1 d PG . .
O12W O -0.0341(5) 0.9048(3) 0.89118(17) 0.119(7) Uiso 0.25 1 d PG . .
O13W O -0.0155(7) 1.0361(3) 0.90854(19) 0.095(6) Uiso 0.25 1 d PG . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N24 Co N21 83.23(11) . . ?
N24 Co N22 172.43(11) . . ?
N21 Co N22 89.84(11) . . ?
N24 Co N23 90.20(11) . . ?
N21 Co N23 172.95(11) . . ?
N22 Co N23 96.85(12) . . ?
N24 Co C15A 93.18(11) . . ?
N21 Co C15A 92.58(11) . . ?
N22 Co C15A 84.06(11) . . ?
N23 Co C15A 90.34(11) . . ?
N24 Co N3B 94.77(10) . . ?
N21 Co N3B 91.76(10) . . ?
N22 Co N3B 88.46(10) . . ?
N23 Co N3B 86.21(11) . . ?
C15A Co N3B 171.34(11) . . ?
N21 C1 C19 102.1(2) . . ?
N21 C1 C20 110.3(2) . . ?
C19 C1 C20 109.2(2) . . ?
N21 C1 C2 102.7(2) . . ?
C19 C1 C2 117.8(2) . . ?
C20 C1 C2 113.6(2) . . ?
C25 C2 C3 113.7(2) . . ?
C25 C2 C26 110.5(2) . . ?
C3 C2 C26 106.6(2) . . ?
C25 C2 C1 114.1(2) . . ?
C3 C2 C1 101.5(2) . . ?
C26 C2 C1 109.9(2) . . ?
C4 C3 C30 110.4(2) . . ?
C4 C3 C2 101.7(2) . . ?
C30 C3 C2 119.4(2) . . ?
C4 C3 H3 108.2 . . ?
C30 C3 H3 108.2 . . ?
C2 C3 H3 108.2 . . ?
N21 C4 C5 124.0(3) . . ?
N21 C4 C3 112.3(3) . . ?
C5 C4 C3 123.7(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 C35 121.6(3) . . ?
C4 C5 C35 117.5(3) . . ?
C5 C6 N22 124.5(3) . . ?
C5 C6 C7 126.4(3) . . ?
N22 C6 C7 108.9(3) . . ?
C36 C7 C6 116.7(3) . . ?
C36 C7 C37 111.6(3) . . ?
C6 C7 C37 105.9(3) . . ?
C36 C7 C8 112.5(3) . . ?
C6 C7 C8 99.9(2) . . ?
C37 C7 C8 109.4(3) . . ?
C9 C8 C41 111.1(3) . . ?
C9 C8 C7 100.9(3) . . ?
C41 C8 C7 111.8(3) . . ?
C9 C8 H8 110.9 . . ?
C41 C8 H8 110.9 . . ?
C7 C8 H8 110.9 . . ?
N22 C9 C10 125.4(3) . . ?
N22 C9 C8 111.0(3) . . ?
C10 C9 C8 123.5(3) . . ?
C11 C10 C9 126.0(3) . . ?
C11 C10 H10 117.0 . . ?
C9 C10 H10 117.0 . . ?
N23 C11 C10 125.0(3) . . ?
N23 C11 C12 111.4(3) . . ?
C10 C11 C12 123.3(3) . . ?
C46 C12 C11 113.6(3) . . ?
C46 C12 C13 118.2(3) . . ?
C11 C12 C13 100.0(3) . . ?
C46 C12 C47 109.2(3) . . ?
C11 C12 C47 108.3(3) . . ?
C13 C12 C47 106.9(3) . . ?
C15 C14 N23 125.6(3) . . ?
C15 C14 C13 124.9(3) . . ?
N23 C14 C13 109.5(3) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 C53 121.3(4) . . ?
C16 C15 C53 115.2(4) . . ?
N24 C16 C15 122.7(3) . . ?
N24 C16 C17 111.8(3) . . ?
C15 C16 C17 125.4(3) . . ?
C16 C17 C55 116.4(3) . . ?
C16 C17 C18 100.1(2) . . ?
C55 C17 C18 110.5(3) . . ?
C16 C17 C54 109.0(3) . . ?
C55 C17 C54 109.3(3) . . ?
C18 C17 C54 111.3(3) . . ?
C19 C18 C60 115.4(3) . . ?
C19 C18 C17 102.0(2) . . ?
C60 C18 C17 115.3(3) . . ?
C19 C18 H18 107.9 . . ?
C60 C18 H18 107.9 . . ?
C17 C18 H18 107.9 . . ?
N24 C19 C18 101.9(2) . . ?
N24 C19 C1 107.4(2) . . ?
C18 C19 C1 121.5(2) . . ?
N24 C19 H19 108.4 . . ?
C18 C19 H19 108.4 . . ?
C1 C19 H19 108.4 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 N21 C1 111.7(2) . . ?
C4 N21 Co 130.5(2) . . ?
C1 N21 Co 117.53(18) . . ?
C9 N22 C6 109.8(3) . . ?
C9 N22 Co 122.9(2) . . ?
C6 N22 Co 126.1(2) . . ?
C11 N23 C14 109.7(3) . . ?
C11 N23 Co 123.3(2) . . ?
C14 N23 Co 127.0(2) . . ?
C16 N24 C19 110.9(3) . . ?
C16 N24 Co 133.0(2) . . ?
C19 N24 Co 115.40(19) . . ?
C2 C25 H25A 109.5 . . ?
C2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C2 114.9(2) . . ?
C27 C26 H26A 108.6 . . ?
C2 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C2 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
O28 C27 N29 122.1(3) . . ?
O28 C27 C26 121.3(3) . . ?
N29 C27 C26 116.6(3) . . ?
C27 N29 H29A 120.0 . . ?
C27 N29 H29B 120.0 . . ?
H29A N29 H29B 120.0 . . ?
C31 C30 C3 114.3(3) . . ?
C31 C30 H30A 108.7 . . ?
C3 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C3 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 111.9(3) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O33 C32 N34 121.6(3) . . ?
O33 C32 C31 121.3(3) . . ?
N34 C32 C31 117.2(3) . . ?
C32 N34 H34A 120.0 . . ?
C32 N34 H34B 120.0 . . ?
H34A N34 H34B 120.0 . . ?
C5 C35 H35A 109.5 . . ?
C5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C7 C36 H36A 109.5 . . ?
C7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C7 117.5(3) . . ?
C38 C37 H37A 107.9 . . ?
C7 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C7 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
O39 C38 N40 122.1(4) . . ?
O39 C38 C37 123.9(4) . . ?
N40 C38 C37 114.0(4) . . ?
C38 N40 H40A 120.0 . . ?
C38 N40 H40B 120.0 . . ?
H40A N40 H40B 120.0 . . ?
C8 C41 C42 115.1(3) . . ?
C8 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
C8 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C43 C42 C41 106.7(3) . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
O44 C43 N45 121.7(3) . . ?
O44 C43 C42 120.3(3) . . ?
N45 C43 C42 117.8(3) . . ?
C43 N45 H45A 120.0 . . ?
C43 N45 H45B 120.0 . . ?
H45A N45 H45B 120.0 . . ?
C12 C46 H46A 109.5 . . ?
C12 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C12 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C12 C47 H47A 109.5 . . ?
C12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C481 C13 C14 113.5(4) . . ?
C481 C13 C12 126.1(4) . . ?
C14 C13 C12 102.4(3) . . ?
C481 C13 C48 23.6(3) . . ?
C14 C13 C48 107.4(2) . . ?
C12 C13 C48 108.9(2) . . ?
C481 C48 C49 87.5(7) . . ?
C481 C48 C13 68.5(7) . . ?
C49 C48 C13 122.3 . . ?
C481 C48 C491 32.7(8) . . ?
C49 C48 C491 92.8(3) . . ?
C13 C48 C491 92.5(3) . . ?
C48 C49 C50 132.8 . . ?
C48 C49 C481 23.4(3) . . ?
C50 C49 C481 154.2(3) . . ?
O51 C50 N52 133.2 . . ?
O51 C50 C49 108.6 . . ?
N52 C50 C49 117.1 . . ?
C50 N52 C2AC 119.8(8) . . ?
C48 C481 C13 87.9(7) . . ?
C48 C481 C491 133.6(11) . . ?
C13 C481 C491 122.1(5) . . ?
C48 C481 C49 69.1(6) . . ?
C13 C481 C49 122.7(5) . . ?
C491 C481 C49 110.8(5) . . ?
C481 C491 C501 115.7(6) . . ?
C481 C491 C48 13.6(3) . . ?
C501 C491 C48 110.4(5) . . ?
O511 C501 O9W 87.8(5) . . ?
O511 C501 N521 122.9(5) . . ?
O9W C501 N521 81.0(5) . . ?
O511 C501 C491 124.5(5) . . ?
O9W C501 C491 91.1(5) . . ?
N521 C501 C491 111.6(5) . . ?
C501 O511 O9W 48.0(4) . . ?
O10W N521 C501 159.7(7) . . ?
O10W N521 O9W 147.3(6) . . ?
C501 N521 O9W 48.4(4) . . ?
C15 C53 H53A 109.2 . . ?
C15 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C15 C53 H53C 109.8 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C17 C54 H54A 109.4 . . ?
C17 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C17 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C17 115.1(3) . . ?
C56 C55 H55A 108.5 . . ?
C17 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C17 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 C57 110.3(3) . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
O58 C57 N59 123.4(5) . . ?
O58 C57 C56 121.6(6) . . ?
N59 C57 C56 114.9(6) . . ?
C57 N59 C1PR 123.5(7) . . ?
C57 N59 H59 118.0 . . ?
C1PR N59 H59 118.4 . . ?
C61 C60 C18 110.9(3) . . ?
C61 C60 H60A 109.5 . . ?
C18 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C18 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
O62 C61 N63 123.6(4) . . ?
O62 C61 C60 119.4(3) . . ?
N63 C61 C60 117.0(3) . . ?
C61 N63 H63A 120.8 . . ?
C61 N63 H63B 120.3 . . ?
H63A N63 H63B 118.9 . . ?
N59 C1PR C2PR 115.5(4) . . ?
N59 C1PR H1P1 108.3 . . ?
C2PR C1PR H1P1 108.3 . . ?
N59 C1PR H1P2 108.4 . . ?
C2PR C1PR H1P2 108.5 . . ?
H1P1 C1PR H1P2 107.5 . . ?
O3P C2PR C3PR 106.6(5) . . ?
O3P C2PR C1PR 109.0(5) . . ?
C3PR C2PR C1PR 109.3(4) . . ?
O3P C2PR H2PR 110.6 . . ?
C3PR C2PR H2PR 110.6 . . ?
C1PR C2PR H2PR 110.6 . . ?
C2PR C3PR H3P1 109.5 . . ?
C2PR C3PR H3P2 109.5 . . ?
H3P1 C3PR H3P2 109.5 . . ?
C2PR C3PR H3P3 109.5 . . ?
H3P1 C3PR H3P3 109.5 . . ?
H3P2 C3PR H3P3 109.5 . . ?
O5P P O4P 116.4(2) . . ?
O5P P O3P 110.43(17) . . ?
O4P P O3P 108.2(2) . . ?
O5P P O2P 111.3(2) . . ?
O4P P O2P 109.9(2) . . ?
O3P P O2P 99.25(18) . . ?
C3R O2P P 120.0(2) . . ?
C2PR O3P P 118.4(4) . . ?
O6R C1R N1B 108.4(3) . . ?
O6R C1R C2R 107.5(3) . . ?
N1B C1R C2R 113.2(3) . . ?
O6R C1R H1R 109.2 . . ?
N1B C1R H1R 109.2 . . ?
C2R C1R H1R 109.2 . . ?
O7R C2R C1R 109.4(3) . . ?
O7R C2R C3R 110.1(3) . . ?
C1R C2R C3R 99.6(3) . . ?
O7R C2R H2R 112.4 . . ?
C1R C2R H2R 112.3 . . ?
C3R C2R H2R 112.4 . . ?
O2P C3R C4R 110.6(4) . . ?
O2P C3R C2R 111.2(4) . . ?
C4R C3R C2R 102.9(3) . . ?
O2P C3R H3R 110.7 . . ?
C4R C3R H3R 110.7 . . ?
C2R C3R H3R 110.7 . . ?
C5R C4R O6R 114.2(7) . . ?
C5R C4R C3R 118.0(4) . . ?
O6R C4R C3R 105.2(3) . . ?
C5R C4R H4R 106.2 . . ?
O6R C4R H4R 106.2 . . ?
C3R C4R H4R 106.2 . . ?
O8R C5R C4R 110.4(7) . . ?
O8R C5R H5R1 109.6 . . ?
C4R C5R H5R1 109.6 . . ?
O8R C5R H5R2 109.6 . . ?
C4R C5R H5R2 109.6 . . ?
H5R1 C5R H5R2 108.1 . . ?
C1R O6R C4R 110.6(3) . . ?
C2R O7R H7R 109.4 . . ?
C5R O8R H8R 109.5 . . ?
C8B N1B C2B 106.6(3) . . ?
C8B N1B C1R 126.6(3) . . ?
C2B N1B C1R 126.4(3) . . ?
N3B C2B N1B 113.3(3) . . ?
N3B C2B H2B 123.3 . . ?
N1B C2B H2B 123.3 . . ?
C2B N3B C9B 104.4(3) . . ?
C2B N3B Co 123.1(2) . . ?
C9B N3B Co 132.5(2) . . ?
C5B C4B C9B 118.7(3) . . ?
C5B C4B H4B 120.7 . . ?
C9B C4B H4B 120.7 . . ?
C4B C5B C6B 121.3(3) . . ?
C4B C5B C10B 118.5(3) . . ?
C6B C5B C10B 120.1(3) . . ?
C7B C6B C5B 120.1(3) . . ?
C7B C6B C11B 119.4(3) . . ?
C5B C6B C11B 120.5(3) . . ?
C6B C7B C8B 117.7(3) . . ?
C6B C7B H7B 121.2 . . ?
C8B C7B H7B 121.1 . . ?
N1B C8B C7B 131.5(3) . . ?
N1B C8B C9B 105.8(3) . . ?
C7B C8B C9B 122.7(3) . . ?
C4B C9B N3B 130.6(3) . . ?
C4B C9B C8B 119.5(3) . . ?
N3B C9B C8B 109.9(3) . . ?
C5B C10B H10A 109.5 . . ?
C5B C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C5B C10B H10C 109.4 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C6B C11B H11A 109.5 . . ?
C6B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C6B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C2A N1A C6A 118.6(3) . . ?
N3A C2A N1A 128.8(4) . . ?
N3A C2A H2A 115.6 . . ?
N1A C2A H2A 115.6 . . ?
C2A N3A C4A 111.1(3) . . ?
N3A C4A C5A 126.6(3) . . ?
N3A C4A N9A 127.6(3) . . ?
C5A C4A N9A 105.8(3) . . ?
C4A C5A N7A 110.9(3) . . ?
C4A C5A C6A 117.7(3) . . ?
N7A C5A C6A 131.4(3) . . ?
N10A C6A N1A 118.4(3) . . ?
N10A C6A C5A 124.5(3) . . ?
N1A C6A C5A 117.1(3) . . ?
C8A N7A C5A 103.5(3) . . ?
N7A C8A N9A 114.9(3) . . ?
N7A C8A H8A 122.6 . . ?
N9A C8A H8A 122.6 . . ?
C8A N9A C4A 104.9(3) . . ?
C8A N9A C11A 129.8(3) . . ?
C4A N9A C11A 125.2(3) . . ?
C6A N10A H10D 120.0 . . ?
C6A N10A H10E 120.0 . . ?
H10D N10A H10E 120.0 . . ?
O16A C11A N9A 108.7(3) . . ?
O16A C11A C12A 107.9(3) . . ?
N9A C11A C12A 113.2(3) . . ?
O16A C11A H11D 109.0 . . ?
N9A C11A H11D 109.0 . . ?
C12A C11A H11D 109.0 . . ?
O17A C12A C13A 110.0(3) . . ?
O17A C12A C11A 109.2(3) . . ?
C13A C12A C11A 101.9(3) . . ?
O17A C12A H12A 111.8 . . ?
C13A C12A H12A 111.7 . . ?
C11A C12A H12A 111.8 . . ?
O18A C13A C12A 112.6(3) . . ?
O18A C13A C14A 112.9(3) . . ?
C12A C13A C14A 102.0(3) . . ?
O18A C13A H13A 109.7 . . ?
C12A C13A H13A 109.7 . . ?
C14A C13A H13A 109.7 . . ?
O16A C14A C15A 111.7(3) . . ?
O16A C14A C13A 103.2(2) . . ?
C15A C14A C13A 113.4(3) . . ?
O16A C14A H14A 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C13A C14A H14A 109.5 . . ?
C14A C15A Co 123.6(2) . . ?
C14A C15A H15A 106.4 . . ?
Co C15A H15A 106.4 . . ?
C14A C15A H15B 106.4 . . ?
Co C15A H15B 106.4 . . ?
H15A C15A H15B 106.5 . . ?
C11A O16A C14A 109.7(3) . . ?
C12A O17A H17A 109.5 . . ?
C13A O18A H18A 109.5 . . ?
C2AC C1AC O4AC 121(2) . . ?
C2AC C1AC C3AC 119(2) . . ?
O4AC C1AC C3AC 119(2) . . ?
C1AC C2AC N52 91.6(15) . . ?
O5W O4AC C1AC 120(2) 3_545 . ?
O13W C5AC O8AC 42.8(8) . . ?
O13W C5AC C4AC 165.1(14) . . ?
O8AC C5AC C4AC 122.3(10) . . ?
O13W C5AC C6AC 72.6(12) . . ?
O8AC C5AC C6AC 115.5(12) . . ?
C4AC C5AC C6AC 122.3(12) . . ?
O13W C6AC C5AC 39.0(7) . . ?
O13W O8AC O11W 135.9(11) . . ?
O13W O8AC C5AC 45.2(7) . . ?
O11W O8AC C5AC 167.3(10) . . ?
H1WA O1W H1WB 109.1 . . ?
H2WA O2W H2WB 109.2 . . ?
H3WA O3W H3WB 109.2 . . ?
H4WA O4W H4WB 109.2 . . ?
O6W2 O6W1 O6W 145.5 . . ?
C501 O9W N521 50.7(4) . . ?
C501 O9W O511 44.2(4) . . ?
N521 O9W O511 81.1(3) . . ?
C5AC O13W O8AC 91.9(10) . . ?
C5AC O13W C6AC 68.3(12) . . ?
O8AC O13W C6AC 160.2(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N24 1.868(3) . ?
Co N21 1.880(3) . ?
Co N22 1.914(3) . ?
Co N23 1.912(3) . ?
Co C15A 2.032(3) . ?
Co N3B 2.240(3) . ?
C1 N21 1.496(4) . ?
C1 C19 1.542(4) . ?
C1 C20 1.551(4) . ?
C1 C2 1.577(4) . ?
C2 C25 1.539(4) . ?
C2 C3 1.566(4) . ?
C2 C26 1.575(4) . ?
C3 C4 1.517(4) . ?
C3 C30 1.557(4) . ?
C3 H3 1.0000 . ?
C4 N21 1.304(4) . ?
C4 C5 1.447(4) . ?
C5 C6 1.367(4) . ?
C5 C35 1.518(4) . ?
C6 N22 1.398(4) . ?
C6 C7 1.540(4) . ?
C7 C36 1.539(5) . ?
C7 C37 1.552(5) . ?
C7 C8 1.563(5) . ?
C8 C9 1.503(4) . ?
C8 C41 1.543(5) . ?
C8 H8 1.0000 . ?
C9 N22 1.339(4) . ?
C9 C10 1.388(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 N23 1.336(4) . ?
C11 C12 1.531(5) . ?
C12 C46 1.507(6) . ?
C12 C13 1.539(5) . ?
C12 C47 1.561(5) . ?
C14 C15 1.359(6) . ?
C14 N23 1.386(4) . ?
C14 C13 1.513(4) . ?
C15 C16 1.448(5) . ?
C15 C53 1.576(7) . ?
C16 N24 1.295(4) . ?
C16 C17 1.535(5) . ?
C17 C55 1.556(4) . ?
C17 C18 1.556(5) . ?
C17 C54 1.547(5) . ?
C18 C19 1.534(4) . ?
C18 C60 1.536(4) . ?
C18 H18 1.0000 . ?
C19 N24 1.487(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.532(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O28 1.225(4) . ?
C27 N29 1.338(4) . ?
N29 H29A 0.8800 . ?
N29 H29B 0.8800 . ?
C30 C31 1.538(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.517(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O33 1.244(4) . ?
C32 N34 1.330(5) . ?
N34 H34A 0.8800 . ?
N34 H34B 0.8800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.517(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O39 1.217(6) . ?
C38 N40 1.326(7) . ?
N40 H40A 0.8800 . ?
N40 H40B 0.8800 . ?
C41 C42 1.541(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O44 1.225(4) . ?
C43 N45 1.340(5) . ?
N45 H45A 0.8800 . ?
N45 H45B 0.8800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C13 C481 1.490(8) . ?
C13 C48 1.6012 . ?
C48 C481 0.642(8) . ?
C48 C49 1.5083 . ?
C48 C491 1.971(9) . ?
C49 C50 1.5705 . ?
C49 C481 1.613(7) . ?
C50 O51 1.2386 . ?
C50 N52 1.3670 . ?
N52 C2AC 1.62(2) . ?
C481 C491 1.472(9) . ?
C491 C501 1.525(8) . ?
C501 O511 1.234(8) . ?
C501 O9W 1.315(8) . ?
C501 N521 1.361(8) . ?
O511 O9W 1.769(7) . ?
N521 O10W 1.126(7) . ?
N521 O9W 1.738(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.525(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.523(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 O58 1.223(9) . ?
C57 N59 1.349(9) . ?
N59 C1PR 1.448(6) . ?
N59 H59 0.8812 . ?
C60 C61 1.522(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O62 1.230(5) . ?
C61 N63 1.320(5) . ?
N63 H63A 0.8824 . ?
N63 H63B 0.8876 . ?
C1PR C2PR 1.537(7) . ?
C1PR H1P1 0.9900 . ?
C1PR H1P2 0.9900 . ?
C2PR O3P 1.462(6) . ?
C2PR C3PR 1.527(7) . ?
C2PR H2PR 1.0000 . ?
C3PR H3P1 0.9801 . ?
C3PR H3P2 0.9801 . ?
C3PR H3P3 0.9801 . ?
P O5P 1.480(3) . ?
P O4P 1.491(3) . ?
P O3P 1.577(3) . ?
P O2P 1.612(3) . ?
O2P C3R 1.419(5) . ?
C1R O6R 1.400(5) . ?
C1R N1B 1.462(4) . ?
C1R C2R 1.537(5) . ?
C1R H1R 1.0000 . ?
C2R O7R 1.407(4) . ?
C2R C3R 1.533(5) . ?
C2R H2R 1.0000 . ?
C3R C4R 1.518(6) . ?
C3R H3R 1.0000 . ?
C4R C5R 1.427(10) . ?
C4R O6R 1.430(5) . ?
C4R H4R 1.0000 . ?
C5R O8R 1.356(15) . ?
C5R H5R1 0.9900 . ?
C5R H5R2 0.9900 . ?
O7R H7R 0.8406 . ?
O8R H8R 0.8410 . ?
N1B C8B 1.373(4) . ?
N1B C2B 1.377(4) . ?
C2B N3B 1.328(4) . ?
C2B H2B 0.9500 . ?
N3B C9B 1.395(4) . ?
C4B C5B 1.394(5) . ?
C4B C9B 1.397(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.433(5) . ?
C5B C10B 1.513(5) . ?
C6B C7B 1.392(5) . ?
C6B C11B 1.518(5) . ?
C7B C8B 1.399(5) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.411(4) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
N1A C2A 1.340(5) . ?
N1A C6A 1.372(4) . ?
C2A N3A 1.344(5) . ?
C2A H2A 0.9500 . ?
N3A C4A 1.341(5) . ?
C4A C5A 1.387(5) . ?
C4A N9A 1.386(5) . ?
C5A N7A 1.391(5) . ?
C5A C6A 1.406(5) . ?
C6A N10A 1.337(5) . ?
N7A C8A 1.307(5) . ?
C8A N9A 1.376(5) . ?
C8A H8A 0.9500 . ?
N9A C11A 1.451(5) . ?
N10A H10D 0.8800 . ?
N10A H10E 0.8800 . ?
C11A O16A 1.432(4) . ?
C11A C12A 1.538(6) . ?
C11A H11D 1.0000 . ?
C12A O17A 1.420(6) . ?
C12A C13A 1.533(5) . ?
C12A H12A 1.0000 . ?
C13A O18A 1.412(4) . ?
C13A C14A 1.550(5) . ?
C13A H13A 1.0000 . ?
C14A O16A 1.443(4) . ?
C14A C15A 1.498(4) . ?
C14A H14A 1.0000 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
O17A H17A 0.8404 . ?
O18A H18A 0.8400 . ?
C1AC C2AC 1.38(3) . ?
C1AC O4AC 1.44(3) . ?
C1AC C3AC 1.54(3) . ?
O4AC O5W 1.03(3) 3_545 ?
C4AC C5AC 1.355(14) . ?
C5AC O13W 1.012(14) . ?
C5AC O8AC 1.424(15) . ?
C5AC C6AC 1.49(2) . ?
C6AC O13W 1.53(2) . ?
O8AC O13W 0.968(12) . ?
O8AC O11W 1.136(12) . ?
O1W H1WA 0.9358 . ?
O1W H1WB 0.9351 . ?
O2W H2WA 0.9351 . ?
O2W H2WB 0.9352 . ?
O3W H3WA 0.9352 . ?
O3W H3WB 0.9351 . ?
O4W H4WA 0.9352 . ?
O4W H4WB 0.9352 . ?
O5W O4AC 1.03(3) 3 ?
O6W O6W1 1.7308 . ?
O6W1 O6W2 1.1292 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N21 C1 C2 C25 152.1(2) . . . . ?
C19 C1 C2 C25 -96.6(3) . . . . ?
C20 C1 C2 C25 33.0(3) . . . . ?
N21 C1 C2 C3 29.5(3) . . . . ?
C19 C1 C2 C3 140.7(2) . . . . ?
C20 C1 C2 C3 -89.7(3) . . . . ?
N21 C1 C2 C26 -83.1(3) . . . . ?
C19 C1 C2 C26 28.1(3) . . . . ?
C20 C1 C2 C26 157.7(2) . . . . ?
C25 C2 C3 C4 -152.4(2) . . . . ?
C26 C2 C3 C4 85.6(2) . . . . ?
C1 C2 C3 C4 -29.4(3) . . . . ?
C25 C2 C3 C30 -30.6(4) . . . . ?
C26 C2 C3 C30 -152.7(3) . . . . ?
C1 C2 C3 C30 92.3(3) . . . . ?
C30 C3 C4 N21 -107.6(3) . . . . ?
C2 C3 C4 N21 20.2(3) . . . . ?
C30 C3 C4 C5 72.2(3) . . . . ?
C2 C3 C4 C5 -160.0(3) . . . . ?
N21 C4 C5 C6 9.9(4) . . . . ?
C3 C4 C5 C6 -169.8(3) . . . . ?
N21 C4 C5 C35 -167.8(3) . . . . ?
C3 C4 C5 C35 12.5(4) . . . . ?
C4 C5 C6 N22 -4.8(5) . . . . ?
C35 C5 C6 N22 172.7(3) . . . . ?
C4 C5 C6 C7 -179.3(3) . . . . ?
C35 C5 C6 C7 -1.8(5) . . . . ?
C5 C6 C7 C36 -40.1(5) . . . . ?
N22 C6 C7 C36 144.7(3) . . . . ?
C5 C6 C7 C37 84.8(4) . . . . ?
N22 C6 C7 C37 -90.4(3) . . . . ?
C5 C6 C7 C8 -161.6(3) . . . . ?
N22 C6 C7 C8 23.2(3) . . . . ?
C36 C7 C8 C9 -153.2(3) . . . . ?
C6 C7 C8 C9 -28.7(3) . . . . ?
C37 C7 C8 C9 82.2(3) . . . . ?
C36 C7 C8 C41 -35.1(4) . . . . ?
C6 C7 C8 C41 89.4(3) . . . . ?
C37 C7 C8 C41 -159.7(3) . . . . ?
C41 C8 C9 N22 -90.6(3) . . . . ?
C7 C8 C9 N22 28.0(3) . . . . ?
C41 C8 C9 C10 93.0(4) . . . . ?
C7 C8 C9 C10 -148.4(3) . . . . ?
N22 C9 C10 C11 -0.8(6) . . . . ?
C8 C9 C10 C11 175.0(3) . . . . ?
C9 C10 C11 N23 8.1(6) . . . . ?
C9 C10 C11 C12 -164.6(3) . . . . ?
N23 C11 C12 C46 150.3(4) . . . . ?
C10 C11 C12 C46 -36.1(5) . . . . ?
N23 C11 C12 C13 23.4(4) . . . . ?
C10 C11 C12 C13 -163.0(3) . . . . ?
N23 C11 C12 C47 -88.2(4) . . . . ?
C10 C11 C12 C47 85.3(4) . . . . ?
N23 C14 C15 C16 5.3(7) . . . . ?
C13 C14 C15 C16 -174.2(4) . . . . ?
N23 C14 C15 C53 -157.1(4) . . . . ?
C13 C14 C15 C53 23.4(7) . . . . ?
C14 C15 C16 N24 -2.8(7) . . . . ?
C53 C15 C16 N24 160.6(4) . . . . ?
C14 C15 C16 C17 -179.6(4) . . . . ?
C53 C15 C16 C17 -16.2(6) . . . . ?
N24 C16 C17 C55 135.8(3) . . . . ?
C15 C16 C17 C55 -47.1(5) . . . . ?
N24 C16 C17 C18 16.8(3) . . . . ?
C15 C16 C17 C18 -166.1(4) . . . . ?
N24 C16 C17 C54 -100.0(4) . . . . ?
C15 C16 C17 C54 77.0(5) . . . . ?
C16 C17 C18 C19 -31.5(3) . . . . ?
C55 C17 C18 C19 -154.8(3) . . . . ?
C54 C17 C18 C19 83.6(3) . . . . ?
C16 C17 C18 C60 -157.3(3) . . . . ?
C55 C17 C18 C60 79.5(4) . . . . ?
C54 C17 C18 C60 -42.1(4) . . . . ?
C60 C18 C19 N24 161.3(3) . . . . ?
C17 C18 C19 N24 35.6(3) . . . . ?
C60 C18 C19 C1 -79.5(4) . . . . ?
C17 C18 C19 C1 154.8(3) . . . . ?
N21 C1 C19 N24 -38.4(3) . . . . ?
C20 C1 C19 N24 78.4(3) . . . . ?
C2 C1 C19 N24 -150.0(2) . . . . ?
N21 C1 C19 C18 -154.9(2) . . . . ?
C20 C1 C19 C18 -38.1(4) . . . . ?
C2 C1 C19 C18 93.6(3) . . . . ?
C5 C4 N21 C1 179.5(3) . . . . ?
C3 C4 N21 C1 -0.7(3) . . . . ?
C5 C4 N21 Co 5.5(4) . . . . ?
C3 C4 N21 Co -174.8(2) . . . . ?
C19 C1 N21 C4 -141.6(2) . . . . ?
C20 C1 N21 C4 102.4(3) . . . . ?
C2 C1 N21 C4 -19.0(3) . . . . ?
C19 C1 N21 Co 33.3(3) . . . . ?
C20 C1 N21 Co -82.7(3) . . . . ?
C2 C1 N21 Co 155.87(18) . . . . ?
N24 Co N21 C4 159.4(3) . . . . ?
N22 Co N21 C4 -17.5(3) . . . . ?
N23 Co N21 C4 -179(100) . . . . ?
C15A Co N21 C4 66.5(3) . . . . ?
N3B Co N21 C4 -106.0(3) . . . . ?
N24 Co N21 C1 -14.3(2) . . . . ?
N22 Co N21 C1 168.7(2) . . . . ?
N23 Co N21 C1 7.2(10) . . . . ?
C15A Co N21 C1 -107.2(2) . . . . ?
N3B Co N21 C1 80.3(2) . . . . ?
C10 C9 N22 C6 162.3(3) . . . . ?
C8 C9 N22 C6 -14.0(3) . . . . ?
C10 C9 N22 Co -6.0(5) . . . . ?
C8 C9 N22 Co 177.7(2) . . . . ?
C5 C6 N22 C9 177.8(3) . . . . ?
C7 C6 N22 C9 -6.9(3) . . . . ?
C5 C6 N22 Co -14.4(4) . . . . ?
C7 C6 N22 Co 160.9(2) . . . . ?
N24 Co N22 C9 163.9(7) . . . . ?
N21 Co N22 C9 -172.4(2) . . . . ?
N23 Co N22 C9 5.3(3) . . . . ?
C15A Co N22 C9 95.0(2) . . . . ?
N3B Co N22 C9 -80.7(2) . . . . ?
N24 Co N22 C6 -2.4(9) . . . . ?
N21 Co N22 C6 21.2(2) . . . . ?
N23 Co N22 C6 -161.0(2) . . . . ?
C15A Co N22 C6 -71.4(2) . . . . ?
N3B Co N22 C6 113.0(2) . . . . ?
C10 C11 N23 C14 175.6(3) . . . . ?
C12 C11 N23 C14 -11.0(4) . . . . ?
C10 C11 N23 Co -7.0(5) . . . . ?
C12 C11 N23 Co 166.4(2) . . . . ?
C15 C14 N23 C11 173.3(4) . . . . ?
C13 C14 N23 C11 -7.1(4) . . . . ?
C15 C14 N23 Co -3.9(5) . . . . ?
C13 C14 N23 Co 175.6(2) . . . . ?
N24 Co N23 C11 -176.4(3) . . . . ?
N21 Co N23 C11 162.2(8) . . . . ?
N22 Co N23 C11 0.8(3) . . . . ?
C15A Co N23 C11 -83.3(3) . . . . ?
N3B Co N23 C11 88.8(3) . . . . ?
N24 Co N23 C14 0.5(3) . . . . ?
N21 Co N23 C14 -20.8(11) . . . . ?
N22 Co N23 C14 177.7(3) . . . . ?
C15A Co N23 C14 93.7(3) . . . . ?
N3B Co N23 C14 -94.3(3) . . . . ?
C15 C16 N24 C19 -170.9(4) . . . . ?
C17 C16 N24 C19 6.3(4) . . . . ?
C15 C16 N24 Co -1.0(5) . . . . ?
C17 C16 N24 Co 176.2(2) . . . . ?
C18 C19 N24 C16 -27.1(3) . . . . ?
C1 C19 N24 C16 -155.9(2) . . . . ?
C18 C19 N24 Co 161.05(18) . . . . ?
C1 C19 N24 Co 32.3(3) . . . . ?
N21 Co N24 C16 179.3(3) . . . . ?
N22 Co N24 C16 -156.9(7) . . . . ?
N23 Co N24 C16 1.9(3) . . . . ?
C15A Co N24 C16 -88.5(3) . . . . ?
N3B Co N24 C16 88.1(3) . . . . ?
N21 Co N24 C19 -11.15(19) . . . . ?
N22 Co N24 C19 12.7(9) . . . . ?
N23 Co N24 C19 171.4(2) . . . . ?
C15A Co N24 C19 81.1(2) . . . . ?
N3B Co N24 C19 -102.36(19) . . . . ?
C25 C2 C26 C27 -63.8(3) . . . . ?
C3 C2 C26 C27 60.2(3) . . . . ?
C1 C2 C26 C27 169.4(2) . . . . ?
C2 C26 C27 O28 78.0(4) . . . . ?
C2 C26 C27 N29 -102.3(3) . . . . ?
C4 C3 C30 C31 -160.9(3) . . . . ?
C2 C3 C30 C31 81.8(3) . . . . ?
C3 C30 C31 C32 58.4(4) . . . . ?
C30 C31 C32 O33 55.7(4) . . . . ?
C30 C31 C32 N34 -123.7(3) . . . . ?
C36 C7 C37 C38 -52.2(4) . . . . ?
C6 C7 C37 C38 179.8(3) . . . . ?
C8 C7 C37 C38 72.9(4) . . . . ?
C7 C37 C38 O39 -15.6(7) . . . . ?
C7 C37 C38 N40 166.4(6) . . . . ?
C9 C8 C41 C42 -57.8(4) . . . . ?
C7 C8 C41 C42 -169.6(3) . . . . ?
C8 C41 C42 C43 -171.9(3) . . . . ?
C41 C42 C43 O44 88.2(4) . . . . ?
C41 C42 C43 N45 -86.6(4) . . . . ?
C15 C14 C13 C481 62.0(6) . . . . ?
N23 C14 C13 C481 -117.5(4) . . . . ?
C15 C14 C13 C12 -159.1(4) . . . . ?
N23 C14 C13 C12 21.4(4) . . . . ?
C15 C14 C13 C48 86.4(4) . . . . ?
N23 C14 C13 C48 -93.2(3) . . . . ?
C46 C12 C13 C481 -17.0(6) . . . . ?
C11 C12 C13 C481 106.7(5) . . . . ?
C47 C12 C13 C481 -140.5(5) . . . . ?
C46 C12 C13 C14 -148.8(3) . . . . ?
C11 C12 C13 C14 -25.0(3) . . . . ?
C47 C12 C13 C14 87.7(3) . . . . ?
C46 C12 C13 C48 -35.3(4) . . . . ?
C11 C12 C13 C48 88.4(3) . . . . ?
C47 C12 C13 C48 -158.8(2) . . . . ?
C14 C13 C48 C481 -109.1(8) . . . . ?
C12 C13 C48 C481 140.7(8) . . . . ?
C481 C13 C48 C49 -72.2(8) . . . . ?
C14 C13 C48 C49 178.7(3) . . . . ?
C12 C13 C48 C49 68.6(3) . . . . ?
C481 C13 C48 C491 22.7(8) . . . . ?
C14 C13 C48 C491 -86.4(3) . . . . ?
C12 C13 C48 C491 163.5(3) . . . . ?
C481 C48 C49 C50 161.5(8) . . . . ?
C13 C48 C49 C50 -136.0 . . . . ?
C491 C48 C49 C50 129.2(3) . . . . ?
C13 C48 C49 C481 62.4(8) . . . . ?
C491 C48 C49 C481 -32.3(8) . . . . ?
C48 C49 C50 O51 175.0 . . . . ?
C481 C49 C50 O51 -168.2(6) . . . . ?
C48 C49 C50 N52 -15.4 . . . . ?
C481 C49 C50 N52 1.5(6) . . . . ?
O51 C50 N52 C2AC -120.4(10) . . . . ?
C49 C50 N52 C2AC 73.1(10) . . . . ?
C49 C48 C481 C13 126.4(3) . . . . ?
C491 C48 C481 C13 -134.4(12) . . . . ?
C49 C48 C481 C491 -99.2(10) . . . . ?
C13 C48 C481 C491 134.4(12) . . . . ?
C13 C48 C481 C49 -126.4(3) . . . . ?
C491 C48 C481 C49 99.2(11) . . . . ?
C14 C13 C481 C48 79.5(8) . . . . ?
C12 C13 C481 C48 -47.9(9) . . . . ?
C14 C13 C481 C491 -62.9(8) . . . . ?
C12 C13 C481 C491 169.8(5) . . . . ?
C48 C13 C481 C491 -142.4(13) . . . . ?
C14 C13 C481 C49 142.9(5) . . . . ?
C12 C13 C481 C49 15.6(8) . . . . ?
C48 C13 C481 C49 63.4(6) . . . . ?
C50 C49 C481 C48 -32.3(12) . . . . ?
C48 C49 C481 C13 -73.1(6) . . . . ?
C50 C49 C481 C13 -105.3(8) . . . . ?
C48 C49 C481 C491 130.2(11) . . . . ?
C50 C49 C481 C491 97.9(7) . . . . ?
C48 C481 C491 C501 70.0(14) . . . . ?
C13 C481 C491 C501 -167.4(6) . . . . ?
C49 C481 C491 C501 -10.4(8) . . . . ?
C13 C481 C491 C48 122.6(16) . . . . ?
C49 C481 C491 C48 -80.5(12) . . . . ?
C49 C48 C491 C481 80.9(12) . . . . ?
C13 C48 C491 C481 -41.7(12) . . . . ?
C481 C48 C491 C501 -115.3(13) . . . . ?
C49 C48 C491 C501 -34.5(5) . . . . ?
C13 C48 C491 C501 -157.0(4) . . . . ?
C481 C491 C501 O511 27.8(10) . . . . ?
C48 C491 C501 O511 41.5(9) . . . . ?
C481 C491 C501 O9W 115.9(7) . . . . ?
C48 C491 C501 O9W 129.6(4) . . . . ?
C481 C491 C501 N521 -163.3(6) . . . . ?
C48 C491 C501 N521 -149.6(5) . . . . ?
N521 C501 O511 O9W -77.8(7) . . . . ?
C491 C501 O511 O9W 89.8(7) . . . . ?
O511 C501 N521 O10W -131.2(18) . . . . ?
O9W C501 N521 O10W 147.3(19) . . . . ?
C491 C501 N521 O10W 60(2) . . . . ?
O511 C501 N521 O9W 81.5(7) . . . . ?
C491 C501 N521 O9W -87.6(6) . . . . ?
C16 C17 C55 C56 -46.2(4) . . . . ?
C18 C17 C55 C56 67.0(4) . . . . ?
C54 C17 C55 C56 -170.2(4) . . . . ?
C17 C55 C56 C57 166.9(4) . . . . ?
C55 C56 C57 O58 -64.6(6) . . . . ?
C55 C56 C57 N59 111.9(4) . . . . ?
O58 C57 N59 C1PR 5.4(7) . . . . ?
C56 C57 N59 C1PR -171.0(4) . . . . ?
C19 C18 C60 C61 150.9(3) . . . . ?
C17 C18 C60 C61 -90.5(4) . . . . ?
C18 C60 C61 O62 -54.2(5) . . . . ?
C18 C60 C61 N63 127.1(3) . . . . ?
C57 N59 C1PR C2PR -84.9(8) . . . . ?
N59 C1PR C2PR O3P -56.7(10) . . . . ?
N59 C1PR C2PR C3PR -172.9(8) . . . . ?
O5P P O2P C3R 82.8(5) . . . . ?
O4P P O2P C3R -47.6(5) . . . . ?
O3P P O2P C3R -160.9(4) . . . . ?
C3PR C2PR O3P P -110.7(5) . . . . ?
C1PR C2PR O3P P 131.4(5) . . . . ?
O5P P O3P C2PR 43.2(3) . . . . ?
O4P P O3P C2PR 171.6(3) . . . . ?
O2P P O3P C2PR -73.7(3) . . . . ?
O6R C1R C2R O7R 84.8(4) . . . . ?
N1B C1R C2R O7R -34.8(4) . . . . ?
O6R C1R C2R C3R -30.6(3) . . . . ?
N1B C1R C2R C3R -150.2(3) . . . . ?
P O2P C3R C4R -127.4(4) . . . . ?
P O2P C3R C2R 119.0(4) . . . . ?
O7R C2R C3R O2P 40.2(4) . . . . ?
C1R C2R C3R O2P 155.0(3) . . . . ?
O7R C2R C3R C4R -78.2(4) . . . . ?
C1R C2R C3R C4R 36.7(4) . . . . ?
O2P C3R C4R C5R 81.0(9) . . . . ?
C2R C3R C4R C5R -160.2(8) . . . . ?
O2P C3R C4R O6R -150.3(4) . . . . ?
C2R C3R C4R O6R -31.5(5) . . . . ?
O6R C4R C5R O8R -73.0(8) . . . . ?
C3R C4R C5R O8R 51.4(11) . . . . ?
N1B C1R O6R C4R 134.7(4) . . . . ?
C2R C1R O6R C4R 12.0(4) . . . . ?
C5R C4R O6R C1R 143.4(6) . . . . ?
C3R C4R O6R C1R 12.4(5) . . . . ?
O6R C1R N1B C8B 144.5(3) . . . . ?
C2R C1R N1B C8B -96.4(4) . . . . ?
O6R C1R N1B C2B -43.8(4) . . . . ?
C2R C1R N1B C2B 75.3(4) . . . . ?
C8B N1B C2B N3B -2.0(4) . . . . ?
C1R N1B C2B N3B -175.0(3) . . . . ?
N1B C2B N3B C9B 1.1(3) . . . . ?
N1B C2B N3B Co -176.8(2) . . . . ?
N24 Co N3B C2B -51.8(2) . . . . ?
N21 Co N3B C2B -135.2(2) . . . . ?
N22 Co N3B C2B 135.0(2) . . . . ?
N23 Co N3B C2B 38.1(2) . . . . ?
C15A Co N3B C2B 104.8(7) . . . . ?
N24 Co N3B C9B 130.9(3) . . . . ?
N21 Co N3B C9B 47.6(3) . . . . ?
N22 Co N3B C9B -42.2(3) . . . . ?
N23 Co N3B C9B -139.2(3) . . . . ?
C15A Co N3B C9B -72.5(8) . . . . ?
C9B C4B C5B C6B 0.9(5) . . . . ?
C9B C4B C5B C10B -176.7(3) . . . . ?
C4B C5B C6B C7B -0.1(6) . . . . ?
C10B C5B C6B C7B 177.5(4) . . . . ?
C4B C5B C6B C11B 180.0(4) . . . . ?
C10B C5B C6B C11B -2.4(6) . . . . ?
C5B C6B C7B C8B -1.4(5) . . . . ?
C11B C6B C7B C8B 178.5(4) . . . . ?
C2B N1B C8B C7B -176.4(4) . . . . ?
C1R N1B C8B C7B -3.4(6) . . . . ?
C2B N1B C8B C9B 1.9(3) . . . . ?
C1R N1B C8B C9B 174.9(3) . . . . ?
C6B C7B C8B N1B -179.8(3) . . . . ?
C6B C7B C8B C9B 2.2(5) . . . . ?
C5B C4B C9B N3B -178.4(3) . . . . ?
C5B C4B C9B C8B -0.1(5) . . . . ?
C2B N3B C9B C4B 178.6(3) . . . . ?
Co N3B C9B C4B -3.8(5) . . . . ?
C2B N3B C9B C8B 0.2(3) . . . . ?
Co N3B C9B C8B 177.8(2) . . . . ?
N1B C8B C9B C4B -179.9(3) . . . . ?
C7B C8B C9B C4B -1.4(5) . . . . ?
N1B C8B C9B N3B -1.3(4) . . . . ?
C7B C8B C9B N3B 177.2(3) . . . . ?
C6A N1A C2A N3A 1.3(7) . . . . ?
N1A C2A N3A C4A -0.2(7) . . . . ?
C2A N3A C4A C5A 0.5(6) . . . . ?
C2A N3A C4A N9A -179.9(4) . . . . ?
N3A C4A C5A N7A 178.2(4) . . . . ?
N9A C4A C5A N7A -1.4(4) . . . . ?
N3A C4A C5A C6A -2.0(6) . . . . ?
N9A C4A C5A C6A 178.3(3) . . . . ?
C2A N1A C6A N10A 176.6(4) . . . . ?
C2A N1A C6A C5A -2.7(5) . . . . ?
C4A C5A C6A N10A -176.3(3) . . . . ?
N7A C5A C6A N10A 3.4(6) . . . . ?
C4A C5A C6A N1A 3.0(5) . . . . ?
N7A C5A C6A N1A -177.3(4) . . . . ?
C4A C5A N7A C8A 1.1(4) . . . . ?
C6A C5A N7A C8A -178.7(4) . . . . ?
C5A N7A C8A N9A -0.3(5) . . . . ?
N7A C8A N9A C4A -0.6(5) . . . . ?
N7A C8A N9A C11A -177.5(4) . . . . ?
N3A C4A N9A C8A -178.5(4) . . . . ?
C5A C4A N9A C8A 1.2(4) . . . . ?
N3A C4A N9A C11A -1.4(6) . . . . ?
C5A C4A N9A C11A 178.3(3) . . . . ?
C8A N9A C11A O16A 68.2(5) . . . . ?
C4A N9A C11A O16A -108.1(4) . . . . ?
C8A N9A C11A C12A -51.7(5) . . . . ?
C4A N9A C11A C12A 132.0(4) . . . . ?
O16A C11A C12A O17A 97.3(3) . . . . ?
N9A C11A C12A O17A -142.4(3) . . . . ?
O16A C11A C12A C13A -19.1(4) . . . . ?
N9A C11A C12A C13A 101.3(3) . . . . ?
O17A C12A C13A O18A 40.0(4) . . . . ?
C11A C12A C13A O18A 155.8(3) . . . . ?
O17A C12A C13A C14A -81.3(4) . . . . ?
C11A C12A C13A C14A 34.5(3) . . . . ?
O18A C13A C14A O16A -159.8(3) . . . . ?
C12A C13A C14A O16A -38.7(3) . . . . ?
O18A C13A C14A C15A 79.2(4) . . . . ?
C12A C13A C14A C15A -159.7(3) . . . . ?
O16A C14A C15A Co 77.8(3) . . . . ?
C13A C14A C15A Co -166.2(2) . . . . ?
N24 Co C15A C14A 14.9(3) . . . . ?
N21 Co C15A C14A 98.3(3) . . . . ?
N22 Co C15A C14A -172.1(3) . . . . ?
N23 Co C15A C14A -75.3(3) . . . . ?
N3B Co C15A C14A -141.7(7) . . . . ?
N9A C11A O16A C14A -128.8(3) . . . . ?
C12A C11A O16A C14A -5.7(4) . . . . ?
C15A C14A O16A C11A 150.0(3) . . . . ?
C13A C14A O16A C11A 27.8(4) . . . . ?
O4AC C1AC C2AC N52 -23(2) . . . . ?
C3AC C1AC C2AC N52 167.6(17) . . . . ?
C50 N52 C2AC C1AC 148.9(12) . . . . ?
C2AC C1AC O4AC O5W -163(2) . . . 3_545 ?
C3AC C1AC O4AC O5W 6(4) . . . 3_545 ?
O8AC C5AC C6AC O13W -0.3(8) . . . . ?
C4AC C5AC C6AC O13W -179.8(16) . . . . ?
C4AC C5AC O8AC O13W 179.9(15) . . . . ?
C6AC C5AC O8AC O13W 0.4(12) . . . . ?
O13W C5AC O8AC O11W 101(5) . . . . ?
C4AC C5AC O8AC O11W -79(5) . . . . ?
C6AC C5AC O8AC O11W 102(5) . . . . ?
O511 C501 O9W N521 -123.8(5) . . . . ?
C491 C501 O9W N521 111.7(5) . . . . ?
N521 C501 O9W O511 123.8(5) . . . . ?
C491 C501 O9W O511 -124.5(5) . . . . ?
O10W N521 O9W C501 -159.7(11) . . . . ?
O10W N521 O9W O511 164.4(10) . . . . ?
C501 N521 O9W O511 -35.9(4) . . . . ?
C501 O511 O9W N521 40.6(4) . . . . ?
C4AC C5AC O13W O8AC 0(5) . . . . ?
C6AC C5AC O13W O8AC -179.6(11) . . . . ?
O8AC C5AC O13W C6AC 179.6(11) . . . . ?
C4AC C5AC O13W C6AC 179(100) . . . . ?
O11W O8AC O13W C5AC -161.9(14) . . . . ?
O11W O8AC O13W C6AC -163(2) . . . . ?
C5AC O8AC O13W C6AC -1(3) . . . . ?
C5AC C6AC O13W O8AC 1(3) . . . . ?
