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#$Date: 2025-10-06 10:02:56 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134866.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_7134866
loop_
_publ_author_name
'Kumar, Sachin'
'Fernández, Sergio'
'Saltsman, Irena'
'Fridman, Natalia'
'Mahammed, Atif'
'Miller, Alexander J. M.'
'Gross, Zeev'
_publ_section_title
;
 Substituents effects on the electrocatalytic CO₂ reduction by
 cobalt corroles in solution.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12924
_journal_page_last               12927
_journal_paper_doi               10.1039/d5cc02717a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C61 H50 Co N4 O6 P'
_chemical_formula_sum            'C61 H50 Co N4 O6 P'
_chemical_formula_weight         1024.95
_chemical_name_common            'Gross5R (Sachin)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.410(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2453(7)
_cell_length_b                   13.3608(4)
_cell_length_c                   36.5986(12)
_cell_measurement_reflns_used    23444
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.044
_cell_measurement_theta_min      2.266
_cell_volume                     10342.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            72114
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.044
_diffrn_reflns_theta_min         2.266
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         23444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1704
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+3.6384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11498
_reflns_number_total             23444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02717a2.cif
_cod_data_source_block           Gross5R
_cod_depositor_comments
'Adding full bibliography for 7134866--7134867.cif.'
_cod_original_cell_volume        10342.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134866
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47970(2) 0.30315(3) 0.36920(2) 0.03919(12) Uani 1 1 d . . . . .
P1 P 0.48715(4) 0.37934(7) 0.42286(3) 0.0430(2) Uani 1 1 d . . . . .
O1 O 0.52208(15) 0.6832(2) 0.35923(9) 0.0747(8) Uani 1 1 d . . . . .
O2 O 0.58427(16) 0.5060(2) 0.25899(9) 0.0826(9) Uani 1 1 d . . . . .
O3 O 0.69477(15) 0.2468(3) 0.44334(9) 0.0884(10) Uani 1 1 d . . . . .
O4 O 0.66851(14) 0.0624(2) 0.33539(9) 0.0824(10) Uani 1 1 d . . . . .
O5 O 0.37979(16) -0.0619(2) 0.34187(9) 0.0797(9) Uani 1 1 d . . . . .
O6 O 0.34823(16) 0.0748(3) 0.45568(9) 0.0867(10) Uani 1 1 d . . . . .
N1 N 0.55925(13) 0.3400(2) 0.35500(8) 0.0423(7) Uani 1 1 d . . . . .
N2 N 0.50462(13) 0.17170(19) 0.38268(8) 0.0413(7) Uani 1 1 d . . . . .
N3 N 0.39528(13) 0.2639(2) 0.36724(8) 0.0436(7) Uani 1 1 d . . . . .
N4 N 0.44236(13) 0.4100(2) 0.34264(7) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.53178(17) 0.5036(3) 0.32547(10) 0.0477(9) Uani 1 1 d . . . . .
C2 C 0.57542(16) 0.4298(3) 0.33860(10) 0.0466(8) Uani 1 1 d . . . . .
C3 C 0.64196(17) 0.4321(3) 0.33806(11) 0.0573(10) Uani 1 1 d . . . . .
H3 H 0.6654 0.4849 0.3285 0.069 Uiso 1 1 calc R U . . .
C4 C 0.66677(17) 0.3471(3) 0.35333(11) 0.0544(10) Uani 1 1 d . . . . .
H4 H 0.7103 0.3295 0.3565 0.065 Uiso 1 1 calc R U . . .
C5 C 0.61517(16) 0.2888(3) 0.36387(10) 0.0452(8) Uani 1 1 d . . . . .
C6 C 0.61882(16) 0.1958(3) 0.38105(10) 0.0467(8) Uani 1 1 d . . . . .
C7 C 0.56664(16) 0.1397(3) 0.38914(10) 0.0457(8) Uani 1 1 d . . . . .
C8 C 0.56694(18) 0.0396(3) 0.40367(11) 0.0546(10) Uani 1 1 d . . . . .
H8 H 0.6032 0.0003 0.4110 0.066 Uiso 1 1 calc R U . . .
C9 C 0.50545(18) 0.0118(3) 0.40491(11) 0.0529(9) Uani 1 1 d . . . . .
H9 H 0.4912 -0.0512 0.4129 0.064 Uiso 1 1 calc R U . . .
C10 C 0.46635(16) 0.0935(2) 0.39214(9) 0.0428(8) Uani 1 1 d . . . . .
C11 C 0.39984(16) 0.0953(3) 0.38953(10) 0.0460(8) Uani 1 1 d . . . . .
C12 C 0.36508(16) 0.1779(3) 0.37700(10) 0.0448(8) Uani 1 1 d . . . . .
C13 C 0.29896(17) 0.1924(3) 0.36866(11) 0.0570(10) Uani 1 1 d . . . . .
H13 H 0.2667 0.1456 0.3728 0.068 Uiso 1 1 calc R U . . .
C14 C 0.28992(17) 0.2858(3) 0.35361(11) 0.0543(10) Uani 1 1 d . . . . .
H14 H 0.2505 0.3156 0.3454 0.065 Uiso 1 1 calc R U . . .
C15 C 0.35048(16) 0.3298(3) 0.35249(10) 0.0445(8) Uani 1 1 d . . . . .
C16 C 0.37811(16) 0.4157(3) 0.33833(9) 0.0429(8) Uani 1 1 d . . . . .
C17 C 0.36021(18) 0.5052(3) 0.31874(10) 0.0532(9) Uani 1 1 d . . . . .
H17 H 0.3183 0.5277 0.3118 0.064 Uiso 1 1 calc R U . . .
C18 C 0.41474(18) 0.5521(3) 0.31185(10) 0.0526(9) Uani 1 1 d . . . . .
H18 H 0.4176 0.6139 0.2993 0.063 Uiso 1 1 calc R U . . .
C19 C 0.46721(17) 0.4927(3) 0.32676(9) 0.0448(8) Uani 1 1 d . . . . .
C20 C 0.55487(17) 0.5976(3) 0.30876(11) 0.0526(9) Uani 1 1 d . . . . .
C21 C 0.54736(18) 0.6886(3) 0.32644(12) 0.0576(10) Uani 1 1 d . . . . .
C22 C 0.5653(2) 0.7777(3) 0.31084(14) 0.0719(13) Uani 1 1 d . . . . .
H22 H 0.5602 0.8398 0.3229 0.086 Uiso 1 1 calc R U . . .
C23 C 0.5899(2) 0.7744(4) 0.27823(15) 0.0758(14) Uani 1 1 d . . . . .
H23 H 0.6024 0.8354 0.2677 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5979(2) 0.6865(4) 0.25939(13) 0.0733(13) Uani 1 1 d . . . . .
H24 H 0.6150 0.6864 0.2364 0.088 Uiso 1 1 calc R U . . .
C25 C 0.57958(18) 0.5981(3) 0.27556(11) 0.0585(10) Uani 1 1 d . . . . .
C26 C 0.5091(3) 0.7737(4) 0.37729(15) 0.0940(16) Uani 1 1 d . . . . .
H26A H 0.4832 0.8172 0.3603 0.141 Uiso 1 1 calc R U . . .
H26B H 0.5489 0.8075 0.3854 0.141 Uiso 1 1 calc R U . . .
H26C H 0.4861 0.7589 0.3986 0.141 Uiso 1 1 calc R U . . .
C27 C 0.6056(4) 0.4985(5) 0.22491(18) 0.150(3) Uani 1 1 d . . . . .
H27A H 0.5770 0.5350 0.2070 0.225 Uiso 1 1 calc R U . . .
H27B H 0.6070 0.4279 0.2178 0.225 Uiso 1 1 calc R U . . .
H27C H 0.6482 0.5273 0.2256 0.225 Uiso 1 1 calc R U . . .
C28 C 0.68315(17) 0.1500(3) 0.39029(11) 0.0525(9) Uani 1 1 d . . . . .
C29 C 0.71977(19) 0.1760(3) 0.42227(12) 0.0636(11) Uani 1 1 d . . . . .
C30 C 0.7782(2) 0.1308(4) 0.43128(15) 0.0810(14) Uani 1 1 d . . . . .
H30 H 0.8032 0.1479 0.4533 0.097 Uiso 1 1 calc R U . . .
C31 C 0.7986(2) 0.0614(4) 0.40786(17) 0.0853(16) Uani 1 1 d . . . . .
H31 H 0.8382 0.0297 0.4142 0.102 Uiso 1 1 calc R U . . .
C32 C 0.7647(2) 0.0356(3) 0.37560(16) 0.0763(14) Uani 1 1 d . . . . .
H32 H 0.7806 -0.0125 0.3597 0.092 Uiso 1 1 calc R U . . .
C33 C 0.70638(18) 0.0812(3) 0.36664(12) 0.0585(10) Uani 1 1 d . . . . .
C34 C 0.7313(3) 0.2841(5) 0.47448(15) 0.112(2) Uani 1 1 d . . . . .
H34A H 0.7711 0.3111 0.4672 0.168 Uiso 1 1 calc R U . . .
H34B H 0.7403 0.2299 0.4922 0.168 Uiso 1 1 calc R U . . .
H34C H 0.7079 0.3373 0.4857 0.168 Uiso 1 1 calc R U . . .
C35 C 0.6906(3) 0.0048(4) 0.30776(15) 0.0917(16) Uani 1 1 d . . . . .
H35A H 0.6592 0.0045 0.2863 0.137 Uiso 1 1 calc R U . . .
H35B H 0.6978 -0.0639 0.3166 0.137 Uiso 1 1 calc R U . . .
H35C H 0.7304 0.0330 0.3009 0.137 Uiso 1 1 calc R U . . .
C36 C 0.36329(17) 0.0040(3) 0.39894(11) 0.0496(9) Uani 1 1 d . . . . .
C37 C 0.35136(19) -0.0724(3) 0.37335(13) 0.0604(11) Uani 1 1 d . . . . .
C38 C 0.3124(2) -0.1524(3) 0.38010(16) 0.0791(14) Uani 1 1 d . . . . .
H38 H 0.3043 -0.2040 0.3624 0.095 Uiso 1 1 calc R U . . .
C39 C 0.2858(2) -0.1557(4) 0.41259(18) 0.0868(16) Uani 1 1 d . . . . .
H39 H 0.2593 -0.2106 0.4173 0.104 Uiso 1 1 calc R U . . .
C40 C 0.2962(2) -0.0819(4) 0.43884(15) 0.0802(14) Uani 1 1 d . . . . .
H40 H 0.2772 -0.0855 0.4613 0.096 Uiso 1 1 calc R U . . .
C41 C 0.33508(19) -0.0019(3) 0.43165(12) 0.0631(11) Uani 1 1 d . . . . .
C42 C 0.3641(3) -0.1320(4) 0.31290(16) 0.114(2) Uani 1 1 d . . . . .
H42A H 0.3857 -0.1133 0.2914 0.171 Uiso 1 1 calc R U . . .
H42B H 0.3183 -0.1316 0.3064 0.171 Uiso 1 1 calc R U . . .
H42C H 0.3775 -0.1992 0.3210 0.171 Uiso 1 1 calc R U . . .
C43 C 0.3177(4) 0.0771(6) 0.4883(2) 0.174(4) Uani 1 1 d . . . . .
H43A H 0.2722 0.0869 0.4822 0.261 Uiso 1 1 calc R U . . .
H43B H 0.3347 0.1324 0.5038 0.261 Uiso 1 1 calc R U . . .
H43C H 0.3250 0.0137 0.5015 0.261 Uiso 1 1 calc R U . . .
C44 C 0.50920(17) 0.2960(3) 0.46153(10) 0.0478(9) Uani 1 1 d . . . . .
C45 C 0.56142(19) 0.3131(3) 0.48617(11) 0.0603(10) Uani 1 1 d . . . . .
H45 H 0.5857 0.3723 0.4843 0.072 Uiso 1 1 calc R U . . .
C46 C 0.5786(2) 0.2444(4) 0.51362(12) 0.0739(12) Uani 1 1 d . . . . .
H46 H 0.6144 0.2568 0.5306 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5442(2) 0.1587(4) 0.51648(13) 0.0774(13) Uani 1 1 d . . . . .
H47 H 0.5568 0.1110 0.5350 0.093 Uiso 1 1 calc R U . . .
C48 C 0.4915(2) 0.1415(3) 0.49273(12) 0.0703(12) Uani 1 1 d . . . . .
H48 H 0.4672 0.0827 0.4953 0.084 Uiso 1 1 calc R U . . .
C49 C 0.4735(2) 0.2091(3) 0.46513(11) 0.0578(10) Uani 1 1 d . . . . .
H49 H 0.4370 0.1967 0.4487 0.069 Uiso 1 1 calc R U . . .
C50 C 0.41245(17) 0.4370(3) 0.43140(10) 0.0497(9) Uani 1 1 d . . . . .
C51 C 0.3736(2) 0.4009(4) 0.45599(13) 0.0804(14) Uani 1 1 d . . . . .
H51 H 0.3854 0.3425 0.4697 0.097 Uiso 1 1 calc R U . . .
C52 C 0.3167(2) 0.4486(5) 0.46121(15) 0.1029(19) Uani 1 1 d . . . . .
H52 H 0.2893 0.4214 0.4777 0.123 Uiso 1 1 calc R U . . .
C53 C 0.3008(2) 0.5341(5) 0.44262(15) 0.0936(18) Uani 1 1 d . . . . .
H53 H 0.2630 0.5684 0.4469 0.112 Uiso 1 1 calc R U . . .
C54 C 0.3386(2) 0.5709(4) 0.41795(14) 0.0800(14) Uani 1 1 d . . . . .
H54 H 0.3267 0.6304 0.4048 0.096 Uiso 1 1 calc R U . . .
C55 C 0.39429(19) 0.5230(3) 0.41171(11) 0.0612(11) Uani 1 1 d . . . . .
H55 H 0.4201 0.5487 0.3940 0.073 Uiso 1 1 calc R U . . .
C56 C 0.54452(18) 0.4808(3) 0.43062(10) 0.0492(9) Uani 1 1 d . . . . .
C57 C 0.5290(2) 0.5712(3) 0.44666(12) 0.0689(12) Uani 1 1 d . . . . .
H57 H 0.4871 0.5816 0.4529 0.083 Uiso 1 1 calc R U . . .
C58 C 0.5730(3) 0.6448(4) 0.45359(15) 0.0881(16) Uani 1 1 d . . . . .
H58 H 0.5615 0.7061 0.4643 0.106 Uiso 1 1 calc R U . . .
C59 C 0.6331(3) 0.6308(4) 0.44530(14) 0.0935(17) Uani 1 1 d . . . . .
H59 H 0.6634 0.6828 0.4499 0.112 Uiso 1 1 calc R U . . .
C60 C 0.6507(2) 0.5423(5) 0.43033(14) 0.0935(17) Uani 1 1 d . . . . .
H60 H 0.6931 0.5324 0.4249 0.112 Uiso 1 1 calc R U . . .
C61 C 0.6062(2) 0.4671(4) 0.42311(12) 0.0730(13) Uani 1 1 d . . . . .
H61 H 0.6184 0.4055 0.4129 0.088 Uiso 1 1 calc R U . . .
Co1A Co 0.97402(2) 0.47695(3) 0.62815(2) 0.04132(12) Uani 1 1 d . . . . .
P1A P 1.00263(4) 0.54644(7) 0.68186(3) 0.0434(2) Uani 1 1 d . . . . .
O1A O 1.02344(16) 0.8684(2) 0.59661(9) 0.0809(9) Uani 1 1 d . . . . .
O2A O 1.03094(19) 0.6332(2) 0.50381(8) 0.0933(11) Uani 1 1 d . . . . .
O3A O 1.19605(16) 0.3519(3) 0.67874(10) 0.0988(11) Uani 1 1 d . . . . .
O4A O 1.13380(18) 0.2534(3) 0.55915(11) 0.1076(12) Uani 1 1 d . . . . .
O5A O 0.86725(15) 0.0979(2) 0.63051(10) 0.0805(9) Uani 1 1 d . . . . .
O6A O 0.87484(15) 0.3025(2) 0.73409(9) 0.0793(9) Uani 1 1 d . . . . .
N1A N 1.04567(13) 0.5085(2) 0.60403(8) 0.0450(7) Uani 1 1 d . . . . .
N2A N 0.99788(13) 0.3432(2) 0.63764(8) 0.0461(7) Uani 1 1 d . . . . .
N3A N 0.89143(13) 0.4441(2) 0.63659(8) 0.0442(7) Uani 1 1 d . . . . .
N4A N 0.93239(13) 0.5882(2) 0.60626(8) 0.0452(7) Uani 1 1 d . . . . .
C1A C 1.01204(18) 0.6705(3) 0.57490(10) 0.0484(9) Uani 1 1 d . . . . .
C2A C 1.05736(17) 0.5952(3) 0.58502(10) 0.0485(9) Uani 1 1 d . . . . .
C3A C 1.12107(19) 0.5951(3) 0.57656(12) 0.0664(11) Uani 1 1 d . . . . .
H3A H 1.1413 0.6468 0.5642 0.080 Uiso 1 1 calc R U . . .
C4A C 1.14791(19) 0.5084(3) 0.58913(12) 0.0666(12) Uani 1 1 d . . . . .
H4A H 1.1903 0.4880 0.5870 0.080 Uiso 1 1 calc R U . . .
C5A C 1.10115(17) 0.4533(3) 0.60609(10) 0.0506(9) Uani 1 1 d . . . . .
C6A C 1.10584(17) 0.3559(3) 0.61998(10) 0.0528(9) Uani 1 1 d . . . . .
C7A C 1.05681(17) 0.3032(3) 0.63431(10) 0.0484(9) Uani 1 1 d . . . . .
C8A C 1.05951(18) 0.2035(3) 0.64836(11) 0.0574(10) Uani 1 1 d . . . . .
H8A H 1.0945 0.1591 0.6487 0.069 Uiso 1 1 calc R U . . .
C9A C 1.00313(18) 0.1843(3) 0.66098(11) 0.0580(10) Uani 1 1 d . . . . .
H9A H 0.9916 0.1237 0.6722 0.070 Uiso 1 1 calc R U . . .
C10A C 0.96374(17) 0.2701(3) 0.65461(10) 0.0486(9) Uani 1 1 d . . . . .
C11A C 0.90109(17) 0.2795(3) 0.66277(11) 0.0493(9) Uani 1 1 d . . . . .
C12A C 0.86519(16) 0.3641(3) 0.65323(10) 0.0483(9) Uani 1 1 d . . . . .
C13A C 0.79966(17) 0.3861(3) 0.65478(11) 0.0570(10) Uani 1 1 d . . . . .
H13A H 0.7698 0.3443 0.6651 0.068 Uiso 1 1 calc R U . . .
C14A C 0.78746(17) 0.4770(3) 0.63895(11) 0.0546(10) Uani 1 1 d . . . . .
H14A H 0.7477 0.5101 0.6360 0.066 Uiso 1 1 calc R U . . .
C15A C 0.84541(16) 0.5131(3) 0.62770(10) 0.0475(9) Uani 1 1 d . . . . .
C16A C 0.86901(16) 0.5968(3) 0.60939(10) 0.0490(9) Uani 1 1 d . . . . .
C17A C 0.84641(19) 0.6853(3) 0.59102(11) 0.0595(10) Uani 1 1 d . . . . .
H17A H 0.8044 0.7102 0.5894 0.071 Uiso 1 1 calc R U . . .
C18A C 0.89664(19) 0.7277(3) 0.57616(11) 0.0606(11) Uani 1 1 d . . . . .
H18A H 0.8957 0.7878 0.5622 0.073 Uiso 1 1 calc R U . . .
C19A C 0.95103(18) 0.6661(3) 0.58525(10) 0.0504(9) Uani 1 1 d . . . . .
C20A C 1.02899(18) 0.7527(3) 0.54986(11) 0.0548(10) Uani 1 1 d . . . . .
C21A C 1.0343(2) 0.8515(3) 0.56105(13) 0.0639(11) Uani 1 1 d . . . . .
C22A C 1.0500(2) 0.9267(3) 0.53749(15) 0.0760(13) Uani 1 1 d . . . . .
H22A H 1.0529 0.9943 0.5454 0.091 Uiso 1 1 calc R U . . .
C23A C 1.0613(2) 0.9009(4) 0.50224(17) 0.0907(16) Uani 1 1 d . . . . .
H23A H 1.0733 0.9519 0.4862 0.109 Uiso 1 1 calc R U . . .
C24A C 1.0559(2) 0.8047(4) 0.48933(14) 0.0818(14) Uani 1 1 d . . . . .
H24A H 1.0632 0.7889 0.4648 0.098 Uiso 1 1 calc R U . . .
C25A C 1.0392(2) 0.7307(3) 0.51360(12) 0.0689(12) Uani 1 1 d . . . . .
C26A C 1.0214(3) 0.9684(4) 0.60968(17) 0.108(2) Uani 1 1 d . . . . .
H26D H 0.9903 1.0067 0.5939 0.162 Uiso 1 1 calc R U . . .
H26E H 1.0632 0.9991 0.6093 0.162 Uiso 1 1 calc R U . . .
H26F H 1.0092 0.9682 0.6348 0.162 Uiso 1 1 calc R U . . .
C27A C 1.0349(4) 0.6041(5) 0.46667(15) 0.143(3) Uani 1 1 d . . . . .
H27D H 1.0053 0.6443 0.4506 0.215 Uiso 1 1 calc R U . . .
H27E H 1.0240 0.5331 0.4638 0.215 Uiso 1 1 calc R U . . .
H27F H 1.0780 0.6150 0.4601 0.215 Uiso 1 1 calc R U . . .
C28A C 1.16807(18) 0.3039(3) 0.61840(12) 0.0577(10) Uani 1 1 d . . . . .
C29A C 1.2133(2) 0.3052(3) 0.64837(15) 0.0706(12) Uani 1 1 d . . . . .
C30A C 1.2721(2) 0.2611(4) 0.64576(17) 0.0870(16) Uani 1 1 d . . . . .
H30A H 1.3037 0.2637 0.6659 0.104 Uiso 1 1 calc R U . . .
C31A C 1.2838(2) 0.2141(4) 0.6141(2) 0.0948(18) Uani 1 1 d . . . . .
H31A H 1.3240 0.1840 0.6126 0.114 Uiso 1 1 calc R U . . .
C32A C 1.2395(3) 0.2088(4) 0.58435(17) 0.0924(17) Uani 1 1 d . . . . .
H32A H 1.2482 0.1747 0.5626 0.111 Uiso 1 1 calc R U . . .
C33A C 1.1814(2) 0.2549(4) 0.58704(15) 0.0750(13) Uani 1 1 d . . . . .
C34A C 1.2350(3) 0.3448(5) 0.71164(17) 0.133(3) Uani 1 1 d . . . . .
H34D H 1.2763 0.3742 0.7084 0.200 Uiso 1 1 calc R U . . .
H34E H 1.2404 0.2742 0.7186 0.200 Uiso 1 1 calc R U . . .
H34F H 1.2155 0.3809 0.7310 0.200 Uiso 1 1 calc R U . . .
C35A C 1.1447(4) 0.2222(8) 0.5243(2) 0.194(4) Uani 1 1 d . . . . .
H35D H 1.1043 0.2132 0.5095 0.291 Uiso 1 1 calc R U . . .
H35E H 1.1678 0.1586 0.5259 0.291 Uiso 1 1 calc R U . . .
H35F H 1.1699 0.2728 0.5129 0.291 Uiso 1 1 calc R U . . .
C36A C 0.87089(17) 0.1975(3) 0.68294(12) 0.0557(10) Uani 1 1 d . . . . .
C37A C 0.85342(19) 0.1071(3) 0.66598(14) 0.0665(12) Uani 1 1 d . . . . .
C38A C 0.8241(2) 0.0321(3) 0.68518(16) 0.0813(14) Uani 1 1 d . . . . .
H38A H 0.8124 -0.0297 0.6737 0.098 Uiso 1 1 calc R U . . .
C39A C 0.8128(3) 0.0495(4) 0.72061(18) 0.0947(17) Uani 1 1 d . . . . .
H39A H 0.7927 -0.0013 0.7335 0.114 Uiso 1 1 calc R U . . .
C40A C 0.8291(2) 0.1372(4) 0.73860(14) 0.0838(15) Uani 1 1 d . . . . .
H40A H 0.8214 0.1468 0.7635 0.101 Uiso 1 1 calc R U . . .
C41A C 0.8576(2) 0.2121(3) 0.71896(13) 0.0662(11) Uani 1 1 d . . . . .
C42A C 0.8518(3) 0.0063(4) 0.61176(17) 0.1063(19) Uani 1 1 d . . . . .
H42D H 0.8642 0.0103 0.5867 0.159 Uiso 1 1 calc R U . . .
H42E H 0.8061 -0.0053 0.6109 0.159 Uiso 1 1 calc R U . . .
H42F H 0.8743 -0.0490 0.6248 0.159 Uiso 1 1 calc R U . . .
C43A C 0.8626(3) 0.3214(5) 0.77110(15) 0.122(2) Uani 1 1 d . . . . .
H43D H 0.8177 0.3095 0.7738 0.182 Uiso 1 1 calc R U . . .
H43E H 0.8731 0.3911 0.7774 0.182 Uiso 1 1 calc R U . . .
H43F H 0.8884 0.2766 0.7875 0.182 Uiso 1 1 calc R U . . .
C44A C 1.01794(17) 0.4675(3) 0.72258(10) 0.0479(9) Uani 1 1 d . . . . .
C45A C 1.0500(2) 0.3773(3) 0.72052(12) 0.0667(12) Uani 1 1 d . . . . .
H45A H 1.0639 0.3559 0.6979 0.080 Uiso 1 1 calc R U . . .
C46A C 1.0617(2) 0.3179(3) 0.75218(14) 0.0803(14) Uani 1 1 d . . . . .
H46A H 1.0824 0.2552 0.7508 0.096 Uiso 1 1 calc R U . . .
C47A C 1.0433(3) 0.3505(4) 0.78494(14) 0.0857(15) Uani 1 1 d . . . . .
H47A H 1.0511 0.3100 0.8062 0.103 Uiso 1 1 calc R U . . .
C48A C 1.0139(2) 0.4406(4) 0.78737(12) 0.0797(14) Uani 1 1 d . . . . .
H48A H 1.0021 0.4633 0.8104 0.096 Uiso 1 1 calc R U . . .
C49A C 1.00114(19) 0.4985(3) 0.75646(11) 0.0632(11) Uani 1 1 d . . . . .
H49A H 0.9804 0.5610 0.7584 0.076 Uiso 1 1 calc R U . . .
C50A C 0.94302(17) 0.6322(3) 0.69682(10) 0.0493(9) Uani 1 1 d . . . . .
C51A C 0.88549(18) 0.5904(3) 0.70431(11) 0.0594(10) Uani 1 1 d . . . . .
H51A H 0.8780 0.5210 0.7004 0.071 Uiso 1 1 calc R U . . .
C52A C 0.8392(2) 0.6502(4) 0.71744(12) 0.0753(13) Uani 1 1 d . . . . .
H52A H 0.8002 0.6212 0.7226 0.090 Uiso 1 1 calc R U . . .
C53A C 0.8492(3) 0.7501(4) 0.72294(14) 0.0881(16) Uani 1 1 d . . . . .
H53A H 0.8169 0.7904 0.7317 0.106 Uiso 1 1 calc R U . . .
C54A C 0.9053(3) 0.7926(4) 0.71599(15) 0.0874(15) Uani 1 1 d . . . . .
H54A H 0.9121 0.8622 0.7200 0.105 Uiso 1 1 calc R U . . .
C55A C 0.9527(2) 0.7339(3) 0.70292(12) 0.0672(11) Uani 1 1 d . . . . .
H55A H 0.9917 0.7636 0.6982 0.081 Uiso 1 1 calc R U . . .
C56A C 1.07555(16) 0.6190(3) 0.68115(10) 0.0463(8) Uani 1 1 d . . . . .
C57A C 1.13172(17) 0.5864(3) 0.69962(12) 0.0610(11) Uani 1 1 d . . . . .
H57A H 1.1329 0.5259 0.7133 0.073 Uiso 1 1 calc R U . . .
C58A C 1.18644(19) 0.6430(4) 0.69791(14) 0.0784(14) Uani 1 1 d . . . . .
H58A H 1.2251 0.6208 0.7105 0.094 Uiso 1 1 calc R U . . .
C59A C 1.1851(2) 0.7303(4) 0.67824(15) 0.0779(14) Uani 1 1 d . . . . .
H59A H 1.2222 0.7697 0.6781 0.094 Uiso 1 1 calc R U . . .
C60A C 1.1303(2) 0.7607(3) 0.65880(13) 0.0720(12) Uani 1 1 d . . . . .
H60A H 1.1299 0.8200 0.6444 0.086 Uiso 1 1 calc R U . . .
C61A C 1.0753(2) 0.7055(3) 0.65995(11) 0.0583(10) Uani 1 1 d . . . . .
H61A H 1.0375 0.7267 0.6463 0.070 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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'
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
N4 Co1 N3 80.45(12) . . ?
N4 Co1 N1 90.29(12) . . ?
N3 Co1 N1 161.82(12) . . ?
N4 Co1 N2 161.00(12) . . ?
N3 Co1 N2 89.64(12) . . ?
N1 Co1 N2 94.50(12) . . ?
N4 Co1 P1 95.88(9) . . ?
N3 Co1 P1 98.75(9) . . ?
N1 Co1 P1 97.73(9) . . ?
N2 Co1 P1 101.66(9) . . ?
C50 P1 C56 103.85(18) . . ?
C50 P1 C44 106.83(17) . . ?
C56 P1 C44 102.31(17) . . ?
C50 P1 Co1 111.00(12) . . ?
C56 P1 Co1 118.16(12) . . ?
C44 P1 Co1 113.59(12) . . ?
C21 O1 C26 118.5(4) . . ?
C27 O2 C25 120.6(4) . . ?
C29 O3 C34 119.4(4) . . ?
C33 O4 C35 120.1(4) . . ?
C37 O5 C42 118.1(4) . . ?
C41 O6 C43 118.7(4) . . ?
C5 N1 C2 106.5(3) . . ?
C5 N1 Co1 125.5(2) . . ?
C2 N1 Co1 127.3(2) . . ?
C7 N2 C10 107.2(3) . . ?
C7 N2 Co1 124.9(2) . . ?
C10 N2 Co1 127.6(2) . . ?
C15 N3 C12 108.3(3) . . ?
C15 N3 Co1 117.7(2) . . ?
C12 N3 Co1 133.9(2) . . ?
C16 N4 C19 109.0(3) . . ?
C16 N4 Co1 118.5(2) . . ?
C19 N4 Co1 132.4(2) . . ?
C19 C1 C2 122.5(3) . . ?
C19 C1 C20 117.7(3) . . ?
C2 C1 C20 119.7(3) . . ?
N1 C2 C1 124.5(3) . . ?
N1 C2 C3 108.1(3) . . ?
C1 C2 C3 127.4(3) . . ?
C4 C3 C2 109.1(3) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
C3 C4 C5 106.9(3) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N1 C5 C6 123.9(3) . . ?
N1 C5 C4 109.4(3) . . ?
C6 C5 C4 126.7(3) . . ?
C5 C6 C7 124.4(3) . . ?
C5 C6 C28 118.3(3) . . ?
C7 C6 C28 117.2(3) . . ?
N2 C7 C6 124.1(3) . . ?
N2 C7 C8 108.8(3) . . ?
C6 C7 C8 127.1(3) . . ?
C9 C8 C7 107.2(3) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
N2 C10 C11 125.3(3) . . ?
N2 C10 C9 108.8(3) . . ?
C11 C10 C9 125.9(3) . . ?
C12 C11 C10 122.6(3) . . ?
C12 C11 C36 116.9(3) . . ?
C10 C11 C36 120.5(3) . . ?
N3 C12 C11 120.3(3) . . ?
N3 C12 C13 107.8(3) . . ?
C11 C12 C13 131.7(3) . . ?
C14 C13 C12 107.9(3) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
C13 C14 C15 107.2(3) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N3 C15 C16 111.7(3) . . ?
N3 C15 C14 108.7(3) . . ?
C16 C15 C14 139.3(3) . . ?
N4 C16 C15 111.1(3) . . ?
N4 C16 C17 108.8(3) . . ?
C15 C16 C17 140.0(3) . . ?
C18 C17 C16 106.7(3) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 C19 108.6(3) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 H18 125.7 . . ?
N4 C19 C1 121.3(3) . . ?
N4 C19 C18 106.8(3) . . ?
C1 C19 C18 131.8(3) . . ?
C25 C20 C21 118.6(4) . . ?
C25 C20 C1 122.2(4) . . ?
C21 C20 C1 119.0(4) . . ?
O1 C21 C22 123.6(4) . . ?
O1 C21 C20 115.8(3) . . ?
C22 C21 C20 120.6(4) . . ?
C23 C22 C21 118.7(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 123.1(4) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 117.2(4) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.4 . . ?
C20 C25 O2 115.8(3) . . ?
C20 C25 C24 121.8(4) . . ?
O2 C25 C24 122.4(4) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 119.3(4) . . ?
C33 C28 C6 119.9(4) . . ?
C29 C28 C6 120.8(4) . . ?
O3 C29 C28 115.8(4) . . ?
O3 C29 C30 123.7(4) . . ?
C28 C29 C30 120.5(4) . . ?
C31 C30 C29 118.5(5) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 122.8(4) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 118.5(5) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
O4 C33 C28 115.5(3) . . ?
O4 C33 C32 124.1(4) . . ?
C28 C33 C32 120.3(4) . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 H35A 109.5 . . ?
O4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 118.1(4) . . ?
C41 C36 C11 121.1(3) . . ?
C37 C36 C11 120.4(4) . . ?
O5 C37 C38 123.4(4) . . ?
O5 C37 C36 115.4(3) . . ?
C38 C37 C36 121.2(4) . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 122.1(5) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 118.4(5) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
O6 C41 C36 115.7(4) . . ?
O6 C41 C40 123.0(4) . . ?
C36 C41 C40 121.2(4) . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 119.0(3) . . ?
C45 C44 P1 122.4(3) . . ?
C49 C44 P1 118.5(3) . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 119.7(4) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
C51 C50 C55 118.5(4) . . ?
C51 C50 P1 123.8(3) . . ?
C55 C50 P1 117.7(3) . . ?
C50 C51 C52 121.0(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 119.7(5) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 120.8(5) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C50 119.8(4) . . ?
C54 C55 H55 120.1 . . ?
C50 C55 H55 120.1 . . ?
C61 C56 C57 117.8(4) . . ?
C61 C56 P1 120.3(3) . . ?
C57 C56 P1 121.8(3) . . ?
C58 C57 C56 121.1(5) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.5(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 119.7(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C56 C61 C60 120.6(4) . . ?
C56 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
N3A Co1A N4A 80.98(12) . . ?
N3A Co1A N1A 161.58(12) . . ?
N4A Co1A N1A 89.53(12) . . ?
N3A Co1A N2A 89.29(12) . . ?
N4A Co1A N2A 160.42(12) . . ?
N1A Co1A N2A 94.79(12) . . ?
N3A Co1A P1A 97.83(9) . . ?
N4A Co1A P1A 97.28(9) . . ?
N1A Co1A P1A 99.02(9) . . ?
N2A Co1A P1A 100.87(9) . . ?
C56A P1A C44A 103.37(16) . . ?
C56A P1A C50A 106.46(17) . . ?
C44A P1A C50A 101.09(17) . . ?
C56A P1A Co1A 111.88(12) . . ?
C44A P1A Co1A 119.72(12) . . ?
C50A P1A Co1A 112.94(12) . . ?
C21A O1A C26A 119.4(4) . . ?
C25A O2A C27A 119.7(4) . . ?
C29A O3A C34A 119.4(4) . . ?
C33A O4A C35A 121.1(5) . . ?
C37A O5A C42A 118.3(4) . . ?
C41A O6A C43A 118.4(4) . . ?
C2A N1A C5A 106.3(3) . . ?
C2A N1A Co1A 128.0(2) . . ?
C5A N1A Co1A 125.3(2) . . ?
C7A N2A C10A 106.4(3) . . ?
C7A N2A Co1A 125.7(2) . . ?
C10A N2A Co1A 127.2(2) . . ?
C15A N3A C12A 108.7(3) . . ?
C15A N3A Co1A 117.9(2) . . ?
C12A N3A Co1A 133.2(2) . . ?
C16A N4A C19A 108.7(3) . . ?
C16A N4A Co1A 117.4(2) . . ?
C19A N4A Co1A 133.8(2) . . ?
C19A C1A C2A 121.9(3) . . ?
C19A C1A C20A 118.9(3) . . ?
C2A C1A C20A 119.0(3) . . ?
N1A C2A C3A 109.2(3) . . ?
N1A C2A C1A 125.1(3) . . ?
C3A C2A C1A 125.7(4) . . ?
C4A C3A C2A 107.9(4) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
C3A C4A C5A 107.6(4) . . ?
C3A C4A H4A 126.2 . . ?
C5A C4A H4A 126.2 . . ?
N1A C5A C6A 123.1(3) . . ?
N1A C5A C4A 109.0(3) . . ?
C6A C5A C4A 127.7(4) . . ?
C5A C6A C7A 125.1(3) . . ?
C5A C6A C28A 116.8(3) . . ?
C7A C6A C28A 118.1(3) . . ?
N2A C7A C6A 123.5(3) . . ?
N2A C7A C8A 109.7(3) . . ?
C6A C7A C8A 126.8(3) . . ?
C9A C8A C7A 107.1(3) . . ?
C9A C8A H8A 126.4 . . ?
C7A C8A H8A 126.4 . . ?
C8A C9A C10A 108.5(3) . . ?
C8A C9A H9A 125.8 . . ?
C10A C9A H9A 125.8 . . ?
C11A C10A N2A 125.3(3) . . ?
C11A C10A C9A 126.4(3) . . ?
N2A C10A C9A 108.3(3) . . ?
C12A C11A C10A 122.0(3) . . ?
C12A C11A C36A 117.9(3) . . ?
C10A C11A C36A 120.0(3) . . ?
N3A C12A C11A 120.5(3) . . ?
N3A C12A C13A 107.2(3) . . ?
C11A C12A C13A 132.1(3) . . ?
C14A C13A C12A 108.3(3) . . ?
C14A C13A H13A 125.9 . . ?
C12A C13A H13A 125.9 . . ?
C13A C14A C15A 106.9(3) . . ?
C13A C14A H14A 126.5 . . ?
C15A C14A H14A 126.5 . . ?
N3A C15A C14A 108.9(3) . . ?
N3A C15A C16A 111.6(3) . . ?
C14A C15A C16A 139.4(3) . . ?
N4A C16A C15A 111.6(3) . . ?
N4A C16A C17A 108.8(3) . . ?
C15A C16A C17A 139.5(3) . . ?
C18A C17A C16A 107.0(3) . . ?
C18A C17A H17A 126.5 . . ?
C16A C17A H17A 126.5 . . ?
C17A C18A C19A 108.2(3) . . ?
C17A C18A H18A 125.9 . . ?
C19A C18A H18A 125.9 . . ?
N4A C19A C1A 120.7(3) . . ?
N4A C19A C18A 107.3(3) . . ?
C1A C19A C18A 131.9(4) . . ?
C21A C20A C25A 117.8(4) . . ?
C21A C20A C1A 122.5(4) . . ?
C25A C20A C1A 119.8(4) . . ?
O1A C21A C22A 123.2(4) . . ?
O1A C21A C20A 115.1(4) . . ?
C22A C21A C20A 121.7(5) . . ?
C23A C22A C21A 118.4(5) . . ?
C23A C22A H22A 120.8 . . ?
C21A C22A H22A 120.8 . . ?
C24A C23A C22A 122.8(5) . . ?
C24A C23A H23A 118.6 . . ?
C22A C23A H23A 118.6 . . ?
C23A C24A C25A 117.5(5) . . ?
C23A C24A H24A 121.2 . . ?
C25A C24A H24A 121.2 . . ?
O2A C25A C24A 123.0(4) . . ?
O2A C25A C20A 115.1(4) . . ?
C24A C25A C20A 121.8(4) . . ?
O1A C26A H26D 109.5 . . ?
O1A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
O1A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O2A C27A H27D 109.5 . . ?
O2A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
O2A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C33A C28A C29A 119.0(4) . . ?
C33A C28A C6A 120.3(4) . . ?
C29A C28A C6A 120.7(4) . . ?
O3A C29A C28A 115.7(4) . . ?
O3A C29A C30A 124.4(5) . . ?
C28A C29A C30A 119.9(5) . . ?
C31A C30A C29A 119.4(5) . . ?
C31A C30A H30A 120.3 . . ?
C29A C30A H30A 120.3 . . ?
C30A C31A C32A 122.1(5) . . ?
C30A C31A H31A 118.9 . . ?
C32A C31A H31A 118.9 . . ?
C31A C32A C33A 117.9(5) . . ?
C31A C32A H32A 121.0 . . ?
C33A C32A H32A 121.0 . . ?
O4A C33A C28A 115.8(4) . . ?
O4A C33A C32A 122.6(5) . . ?
C28A C33A C32A 121.6(5) . . ?
O3A C34A H34D 109.5 . . ?
O3A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
O3A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O4A C35A H35D 109.5 . . ?
O4A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
O4A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C36A C37A 118.5(4) . . ?
C41A C36A C11A 119.9(4) . . ?
C37A C36A C11A 121.5(4) . . ?
O5A C37A C36A 115.5(4) . . ?
O5A C37A C38A 123.9(4) . . ?
C36A C37A C38A 120.6(5) . . ?
C39A C38A C37A 118.8(5) . . ?
C39A C38A H38A 120.6 . . ?
C37A C38A H38A 120.6 . . ?
C38A C39A C40A 122.9(5) . . ?
C38A C39A H39A 118.5 . . ?
C40A C39A H39A 118.5 . . ?
C39A C40A C41A 117.7(5) . . ?
C39A C40A H40A 121.1 . . ?
C41A C40A H40A 121.1 . . ?
O6A C41A C36A 116.1(4) . . ?
O6A C41A C40A 122.4(4) . . ?
C36A C41A C40A 121.5(4) . . ?
O5A C42A H42D 109.5 . . ?
O5A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
O5A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
O6A C43A H43D 109.5 . . ?
O6A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
O6A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C49A C44A C45A 118.5(4) . . ?
C49A C44A P1A 121.0(3) . . ?
C45A C44A P1A 120.4(3) . . ?
C44A C45A C46A 119.6(4) . . ?
C44A C45A H45A 120.2 . . ?
C46A C45A H45A 120.2 . . ?
C47A C46A C45A 120.0(5) . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C48A C47A C46A 120.6(5) . . ?
C48A C47A H47A 119.7 . . ?
C46A C47A H47A 119.7 . . ?
C47A C48A C49A 119.9(5) . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A C44A 121.4(4) . . ?
C48A C49A H49A 119.3 . . ?
C44A C49A H49A 119.3 . . ?
C55A C50A C51A 118.7(4) . . ?
C55A C50A P1A 124.4(3) . . ?
C51A C50A P1A 116.9(3) . . ?
C52A C51A C50A 120.0(4) . . ?
C52A C51A H51A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C53A C52A C51A 120.6(5) . . ?
C53A C52A H52A 119.7 . . ?
C51A C52A H52A 119.7 . . ?
C52A C53A C54A 120.4(5) . . ?
C52A C53A H53A 119.8 . . ?
C54A C53A H53A 119.8 . . ?
C53A C54A C55A 120.0(5) . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C50A C55A C54A 120.3(4) . . ?
C50A C55A H55A 119.9 . . ?
C54A C55A H55A 119.9 . . ?
C57A C56A C61A 119.4(4) . . ?
C57A C56A P1A 121.2(3) . . ?
C61A C56A P1A 119.3(3) . . ?
C56A C57A C58A 119.4(4) . . ?
C56A C57A H57A 120.3 . . ?
C58A C57A H57A 120.3 . . ?
C59A C58A C57A 120.6(5) . . ?
C59A C58A H58A 119.7 . . ?
C57A C58A H58A 119.7 . . ?
C60A C59A C58A 120.1(4) . . ?
C60A C59A H59A 119.9 . . ?
C58A C59A H59A 119.9 . . ?
C59A C60A C61A 120.3(4) . . ?
C59A C60A H60A 119.9 . . ?
C61A C60A H60A 119.9 . . ?
C60A C61A C56A 120.0(4) . . ?
C60A C61A H61A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
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
Co1 N4 1.861(3) . ?
Co1 N3 1.863(3) . ?
Co1 N1 1.880(3) . ?
Co1 N2 1.886(3) . ?
Co1 P1 2.2044(10) . ?
P1 C50 1.818(4) . ?
P1 C56 1.827(4) . ?
P1 C44 1.827(4) . ?
O1 C21 1.362(5) . ?
O1 C26 1.417(5) . ?
O2 C27 1.371(6) . ?
O2 C25 1.380(5) . ?
O3 C29 1.360(5) . ?
O3 C34 1.408(5) . ?
O4 C33 1.358(5) . ?
O4 C35 1.388(5) . ?
O5 C37 1.357(5) . ?
O5 C42 1.430(5) . ?
O6 C41 1.363(5) . ?
O6 C43 1.411(6) . ?
N1 C5 1.382(4) . ?
N1 C2 1.399(4) . ?
N2 C7 1.384(4) . ?
N2 C10 1.388(4) . ?
N3 C15 1.369(4) . ?
N3 C12 1.380(4) . ?
N4 C16 1.361(4) . ?
N4 C19 1.377(4) . ?
C1 C19 1.385(5) . ?
C1 C2 1.406(5) . ?
C1 C20 1.500(5) . ?
C2 C3 1.416(5) . ?
C3 C4 1.350(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C6 C7 1.393(5) . ?
C6 C28 1.506(5) . ?
C7 C8 1.438(5) . ?
C8 C9 1.363(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(5) . ?
C11 C12 1.382(5) . ?
C11 C36 1.504(5) . ?
C12 C13 1.422(5) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.419(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(5) . ?
C16 C17 1.427(5) . ?
C17 C18 1.362(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(5) . ?
C18 H18 0.9500 . ?
C20 C25 1.369(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.349(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.386(5) . ?
C28 C29 1.387(5) . ?
C29 C30 1.391(6) . ?
C30 C31 1.361(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(5) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.390(5) . ?
C36 C37 1.392(5) . ?
C37 C38 1.389(6) . ?
C38 C39 1.364(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.381(5) . ?
C44 C49 1.400(5) . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.366(5) . ?
C50 C55 1.391(5) . ?
C51 C52 1.394(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.356(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.356(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C61 1.376(5) . ?
C56 C57 1.396(5) . ?
C57 C58 1.365(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.352(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.370(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(6) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
Co1A N3A 1.862(3) . ?
Co1A N4A 1.871(3) . ?
Co1A N1A 1.878(3) . ?
Co1A N2A 1.880(3) . ?
Co1A P1A 2.2068(10) . ?
P1A C56A 1.830(4) . ?
P1A C44A 1.830(4) . ?
P1A C50A 1.830(4) . ?
O1A C21A 1.362(5) . ?
O1A C26A 1.421(5) . ?
O2A C25A 1.358(5) . ?
O2A C27A 1.423(6) . ?
O3A C29A 1.355(6) . ?
O3A C34A 1.398(6) . ?
O4A C33A 1.367(6) . ?
O4A C35A 1.381(7) . ?
O5A C37A 1.363(5) . ?
O5A C42A 1.426(5) . ?
O6A C41A 1.364(5) . ?
O6A C43A 1.426(6) . ?
N1A C2A 1.386(4) . ?
N1A C5A 1.387(4) . ?
N2A C7A 1.377(4) . ?
N2A C10A 1.397(4) . ?
N3A C15A 1.361(4) . ?
N3A C12A 1.374(4) . ?
N4A C16A 1.367(4) . ?
N4A C19A 1.375(4) . ?
C1A C19A 1.385(5) . ?
C1A C2A 1.417(5) . ?
C1A C20A 1.496(5) . ?
C2A C3A 1.417(5) . ?
C3A C4A 1.352(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.426(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.396(5) . ?
C6A C7A 1.400(5) . ?
C6A C28A 1.500(5) . ?
C7A C8A 1.427(5) . ?
C8A C9A 1.349(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.426(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.397(5) . ?
C11A C12A 1.390(5) . ?
C11A C36A 1.499(5) . ?
C12A C13A 1.429(5) . ?
C13A C14A 1.361(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.419(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.419(5) . ?
C16A C17A 1.421(5) . ?
C17A C18A 1.366(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.433(5) . ?
C18A H18A 0.9500 . ?
C20A C21A 1.384(5) . ?
C20A C25A 1.396(6) . ?
C21A C22A 1.384(6) . ?
C22A C23A 1.378(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.370(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.396(6) . ?
C24A H24A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C33A 1.374(6) . ?
C28A C29A 1.388(6) . ?
C29A C30A 1.394(6) . ?
C30A C31A 1.361(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.373(8) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.392(6) . ?
C32A H32A 0.9500 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A C41A 1.388(6) . ?
C36A C37A 1.392(6) . ?
C37A C38A 1.403(6) . ?
C38A C39A 1.361(7) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.372(7) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.403(6) . ?
C40A H40A 0.9500 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A C49A 1.385(5) . ?
C44A C45A 1.389(5) . ?
C45A C46A 1.407(6) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.367(7) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.362(7) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.376(6) . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A C55A 1.389(5) . ?
C50A C51A 1.394(5) . ?
C51A C52A 1.387(6) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.364(7) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.366(7) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.396(6) . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.385(5) . ?
C56A C61A 1.392(5) . ?
C57A C58A 1.393(6) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.369(7) . ?
C58A H58A 0.9500 . ?
C59A C60A 1.367(7) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.385(6) . ?
C60A H60A 0.9500 . ?
C61A H61A 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Co1 N1 C5 -177.4(3) . . . . ?
N3 Co1 N1 C5 -118.4(4) . . . . ?
N2 Co1 N1 C5 -15.8(3) . . . . ?
P1 Co1 N1 C5 86.7(3) . . . . ?
N4 Co1 N1 C2 12.9(3) . . . . ?
N3 Co1 N1 C2 71.8(5) . . . . ?
N2 Co1 N1 C2 174.5(3) . . . . ?
P1 Co1 N1 C2 -83.0(3) . . . . ?
N4 Co1 N2 C7 121.0(4) . . . . ?
N3 Co1 N2 C7 179.2(3) . . . . ?
N1 Co1 N2 C7 16.9(3) . . . . ?
P1 Co1 N2 C7 -82.0(3) . . . . ?
N4 Co1 N2 C10 -67.3(5) . . . . ?
N3 Co1 N2 C10 -9.1(3) . . . . ?
N1 Co1 N2 C10 -171.4(3) . . . . ?
P1 Co1 N2 C10 89.8(3) . . . . ?
N4 Co1 N3 C15 -6.3(3) . . . . ?
N1 Co1 N3 C15 -66.6(5) . . . . ?
N2 Co1 N3 C15 -170.1(3) . . . . ?
P1 Co1 N3 C15 88.2(3) . . . . ?
N4 Co1 N3 C12 171.9(3) . . . . ?
N1 Co1 N3 C12 111.6(4) . . . . ?
N2 Co1 N3 C12 8.2(3) . . . . ?
P1 Co1 N3 C12 -93.6(3) . . . . ?
N3 Co1 N4 C16 6.9(3) . . . . ?
N1 Co1 N4 C16 171.2(3) . . . . ?
N2 Co1 N4 C16 66.4(5) . . . . ?
P1 Co1 N4 C16 -91.0(2) . . . . ?
N3 Co1 N4 C19 -176.9(3) . . . . ?
N1 Co1 N4 C19 -12.6(3) . . . . ?
N2 Co1 N4 C19 -117.4(4) . . . . ?
P1 Co1 N4 C19 85.2(3) . . . . ?
C5 N1 C2 C1 179.9(3) . . . . ?
Co1 N1 C2 C1 -8.8(5) . . . . ?
C5 N1 C2 C3 -0.5(4) . . . . ?
Co1 N1 C2 C3 170.8(2) . . . . ?
C19 C1 C2 N1 -1.7(6) . . . . ?
C20 C1 C2 N1 179.3(3) . . . . ?
C19 C1 C2 C3 178.7(4) . . . . ?
C20 C1 C2 C3 -0.3(6) . . . . ?
N1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 179.9(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 N1 C5 C6 179.4(3) . . . . ?
Co1 N1 C5 C6 8.0(5) . . . . ?
C2 N1 C5 C4 0.6(4) . . . . ?
Co1 N1 C5 C4 -170.9(2) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
N1 C5 C6 C7 4.6(6) . . . . ?
C4 C5 C6 C7 -176.7(4) . . . . ?
N1 C5 C6 C28 -177.9(3) . . . . ?
C4 C5 C6 C28 0.7(6) . . . . ?
C10 N2 C7 C6 176.4(3) . . . . ?
Co1 N2 C7 C6 -10.5(5) . . . . ?
C10 N2 C7 C8 -1.1(4) . . . . ?
Co1 N2 C7 C8 172.0(2) . . . . ?
C5 C6 C7 N2 -3.3(6) . . . . ?
C28 C6 C7 N2 179.3(3) . . . . ?
C5 C6 C7 C8 173.8(4) . . . . ?
C28 C6 C7 C8 -3.6(6) . . . . ?
N2 C7 C8 C9 1.5(4) . . . . ?
C6 C7 C8 C9 -175.9(4) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C7 N2 C10 C11 -179.8(3) . . . . ?
Co1 N2 C10 C11 7.3(5) . . . . ?
C7 N2 C10 C9 0.4(4) . . . . ?
Co1 N2 C10 C9 -172.5(2) . . . . ?
C8 C9 C10 N2 0.6(4) . . . . ?
C8 C9 C10 C11 -179.3(4) . . . . ?
N2 C10 C11 C12 -0.2(6) . . . . ?
C9 C10 C11 C12 179.7(4) . . . . ?
N2 C10 C11 C36 177.1(3) . . . . ?
C9 C10 C11 C36 -3.0(6) . . . . ?
C15 N3 C12 C11 174.0(3) . . . . ?
Co1 N3 C12 C11 -4.3(5) . . . . ?
C15 N3 C12 C13 -1.3(4) . . . . ?
Co1 N3 C12 C13 -179.7(3) . . . . ?
C10 C11 C12 N3 -1.5(5) . . . . ?
C36 C11 C12 N3 -178.9(3) . . . . ?
C10 C11 C12 C13 172.6(4) . . . . ?
C36 C11 C12 C13 -4.8(6) . . . . ?
N3 C12 C13 C14 0.8(4) . . . . ?
C11 C12 C13 C14 -173.9(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C12 N3 C15 C16 -173.9(3) . . . . ?
Co1 N3 C15 C16 4.8(4) . . . . ?
C12 N3 C15 C14 1.4(4) . . . . ?
Co1 N3 C15 C14 -180.0(2) . . . . ?
C13 C14 C15 N3 -0.9(4) . . . . ?
C13 C14 C15 C16 172.3(4) . . . . ?
C19 N4 C16 C15 176.9(3) . . . . ?
Co1 N4 C16 C15 -6.1(4) . . . . ?
C19 N4 C16 C17 0.3(4) . . . . ?
Co1 N4 C16 C17 177.3(2) . . . . ?
N3 C15 C16 N4 0.8(4) . . . . ?
C14 C15 C16 N4 -172.3(4) . . . . ?
N3 C15 C16 C17 175.8(4) . . . . ?
C14 C15 C16 C17 2.7(8) . . . . ?
N4 C16 C17 C18 -0.4(4) . . . . ?
C15 C16 C17 C18 -175.4(4) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C16 N4 C19 C1 -176.6(3) . . . . ?
Co1 N4 C19 C1 6.9(5) . . . . ?
C16 N4 C19 C18 -0.1(4) . . . . ?
Co1 N4 C19 C18 -176.6(3) . . . . ?
C2 C1 C19 N4 3.0(6) . . . . ?
C20 C1 C19 N4 -178.0(3) . . . . ?
C2 C1 C19 C18 -172.6(4) . . . . ?
C20 C1 C19 C18 6.4(6) . . . . ?
C17 C18 C19 N4 -0.2(4) . . . . ?
C17 C18 C19 C1 175.9(4) . . . . ?
C19 C1 C20 C25 -109.3(4) . . . . ?
C2 C1 C20 C25 69.8(5) . . . . ?
C19 C1 C20 C21 66.6(5) . . . . ?
C2 C1 C20 C21 -114.3(4) . . . . ?
C26 O1 C21 C22 4.7(6) . . . . ?
C26 O1 C21 C20 -175.6(4) . . . . ?
C25 C20 C21 O1 179.5(4) . . . . ?
C1 C20 C21 O1 3.5(5) . . . . ?
C25 C20 C21 C22 -0.7(6) . . . . ?
C1 C20 C21 C22 -176.7(4) . . . . ?
O1 C21 C22 C23 179.9(4) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C21 C20 C25 O2 -178.3(4) . . . . ?
C1 C20 C25 O2 -2.4(6) . . . . ?
C21 C20 C25 C24 0.7(6) . . . . ?
C1 C20 C25 C24 176.6(4) . . . . ?
C27 O2 C25 C20 177.0(5) . . . . ?
C27 O2 C25 C24 -2.1(7) . . . . ?
C23 C24 C25 C20 -0.1(6) . . . . ?
C23 C24 C25 O2 178.9(4) . . . . ?
C5 C6 C28 C33 -96.2(4) . . . . ?
C7 C6 C28 C33 81.4(5) . . . . ?
C5 C6 C28 C29 83.7(5) . . . . ?
C7 C6 C28 C29 -98.7(4) . . . . ?
C34 O3 C29 C28 -174.2(4) . . . . ?
C34 O3 C29 C30 5.8(7) . . . . ?
C33 C28 C29 O3 177.6(4) . . . . ?
C6 C28 C29 O3 -2.3(6) . . . . ?
C33 C28 C29 C30 -2.5(6) . . . . ?
C6 C28 C29 C30 177.7(4) . . . . ?
O3 C29 C30 C31 -179.4(4) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 C32 1.1(8) . . . . ?
C30 C31 C32 C33 -0.9(8) . . . . ?
C35 O4 C33 C28 171.7(4) . . . . ?
C35 O4 C33 C32 -8.7(7) . . . . ?
C29 C28 C33 O4 -177.9(4) . . . . ?
C6 C28 C33 O4 2.0(5) . . . . ?
C29 C28 C33 C32 2.6(6) . . . . ?
C6 C28 C33 C32 -177.5(4) . . . . ?
C31 C32 C33 O4 179.5(4) . . . . ?
C31 C32 C33 C28 -1.0(7) . . . . ?
C12 C11 C36 C41 -77.6(5) . . . . ?
C10 C11 C36 C41 104.9(4) . . . . ?
C12 C11 C36 C37 95.6(4) . . . . ?
C10 C11 C36 C37 -81.8(5) . . . . ?
C42 O5 C37 C38 6.0(6) . . . . ?
C42 O5 C37 C36 -173.4(4) . . . . ?
C41 C36 C37 O5 179.5(3) . . . . ?
C11 C36 C37 O5 6.0(5) . . . . ?
C41 C36 C37 C38 0.0(6) . . . . ?
C11 C36 C37 C38 -173.4(4) . . . . ?
O5 C37 C38 C39 -179.7(4) . . . . ?
C36 C37 C38 C39 -0.3(7) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C38 C39 C40 C41 -0.1(8) . . . . ?
C43 O6 C41 C36 175.6(6) . . . . ?
C43 O6 C41 C40 -4.5(8) . . . . ?
C37 C36 C41 O6 -179.9(4) . . . . ?
C11 C36 C41 O6 -6.5(5) . . . . ?
C37 C36 C41 C40 0.2(6) . . . . ?
C11 C36 C41 C40 173.6(4) . . . . ?
C39 C40 C41 O6 179.9(4) . . . . ?
C39 C40 C41 C36 -0.2(7) . . . . ?
C50 P1 C44 C45 -113.5(3) . . . . ?
C56 P1 C44 C45 -4.8(4) . . . . ?
Co1 P1 C44 C45 123.7(3) . . . . ?
C50 P1 C44 C49 69.6(3) . . . . ?
C56 P1 C44 C49 178.4(3) . . . . ?
Co1 P1 C44 C49 -53.1(3) . . . . ?
C49 C44 C45 C46 1.0(6) . . . . ?
P1 C44 C45 C46 -175.8(3) . . . . ?
C44 C45 C46 C47 0.3(7) . . . . ?
C45 C46 C47 C48 -1.6(7) . . . . ?
C46 C47 C48 C49 1.6(7) . . . . ?
C47 C48 C49 C44 -0.2(7) . . . . ?
C45 C44 C49 C48 -1.1(6) . . . . ?
P1 C44 C49 C48 175.9(3) . . . . ?
C56 P1 C50 C51 -125.0(4) . . . . ?
C44 P1 C50 C51 -17.3(4) . . . . ?
Co1 P1 C50 C51 107.1(4) . . . . ?
C56 P1 C50 C55 54.8(3) . . . . ?
C44 P1 C50 C55 162.5(3) . . . . ?
Co1 P1 C50 C55 -73.1(3) . . . . ?
C55 C50 C51 C52 0.3(7) . . . . ?
P1 C50 C51 C52 -179.9(4) . . . . ?
C50 C51 C52 C53 -2.4(9) . . . . ?
C51 C52 C53 C54 2.7(9) . . . . ?
C52 C53 C54 C55 -0.9(8) . . . . ?
C53 C54 C55 C50 -1.2(7) . . . . ?
C51 C50 C55 C54 1.4(6) . . . . ?
P1 C50 C55 C54 -178.4(3) . . . . ?
C50 P1 C56 C61 -173.6(3) . . . . ?
C44 P1 C56 C61 75.4(4) . . . . ?
Co1 P1 C56 C61 -50.2(4) . . . . ?
C50 P1 C56 C57 11.1(4) . . . . ?
C44 P1 C56 C57 -99.9(3) . . . . ?
Co1 P1 C56 C57 134.5(3) . . . . ?
C61 C56 C57 C58 2.1(6) . . . . ?
P1 C56 C57 C58 177.4(4) . . . . ?
C56 C57 C58 C59 -0.7(8) . . . . ?
C57 C58 C59 C60 -0.9(9) . . . . ?
C58 C59 C60 C61 1.0(9) . . . . ?
C57 C56 C61 C60 -1.9(7) . . . . ?
P1 C56 C61 C60 -177.3(4) . . . . ?
C59 C60 C61 C56 0.4(8) . . . . ?
N3A Co1A N1A C2A 69.5(5) . . . . ?
N4A Co1A N1A C2A 10.9(3) . . . . ?
N2A Co1A N1A C2A 171.7(3) . . . . ?
P1A Co1A N1A C2A -86.4(3) . . . . ?
N3A Co1A N1A C5A -119.5(4) . . . . ?
N4A Co1A N1A C5A -178.1(3) . . . . ?
N2A Co1A N1A C5A -17.3(3) . . . . ?
P1A Co1A N1A C5A 84.6(3) . . . . ?
N3A Co1A N2A C7A 175.4(3) . . . . ?
N4A Co1A N2A C7A 115.5(4) . . . . ?
N1A Co1A N2A C7A 13.4(3) . . . . ?
P1A Co1A N2A C7A -86.8(3) . . . . ?
N3A Co1A N2A C10A -15.5(3) . . . . ?
N4A Co1A N2A C10A -75.3(5) . . . . ?
N1A Co1A N2A C10A -177.5(3) . . . . ?
P1A Co1A N2A C10A 82.3(3) . . . . ?
N4A Co1A N3A C15A -6.5(3) . . . . ?
N1A Co1A N3A C15A -66.3(5) . . . . ?
N2A Co1A N3A C15A -169.4(3) . . . . ?
P1A Co1A N3A C15A 89.7(2) . . . . ?
N4A Co1A N3A C12A 179.5(3) . . . . ?
N1A Co1A N3A C12A 119.7(4) . . . . ?
N2A Co1A N3A C12A 16.5(3) . . . . ?
P1A Co1A N3A C12A -84.3(3) . . . . ?
N3A Co1A N4A C16A 5.4(3) . . . . ?
N1A Co1A N4A C16A 169.5(3) . . . . ?
N2A Co1A N4A C16A 66.4(5) . . . . ?
P1A Co1A N4A C16A -91.5(3) . . . . ?
N3A Co1A N4A C19A -171.4(4) . . . . ?
N1A Co1A N4A C19A -7.3(3) . . . . ?
N2A Co1A N4A C19A -110.3(4) . . . . ?
P1A Co1A N4A C19A 91.8(3) . . . . ?
C5A N1A C2A C3A -2.2(4) . . . . ?
Co1A N1A C2A C3A 170.1(3) . . . . ?
C5A N1A C2A C1A 176.3(3) . . . . ?
Co1A N1A C2A C1A -11.4(5) . . . . ?
C19A C1A C2A N1A 3.7(6) . . . . ?
C20A C1A C2A N1A -171.4(3) . . . . ?
C19A C1A C2A C3A -178.1(4) . . . . ?
C20A C1A C2A C3A 6.9(6) . . . . ?
N1A C2A C3A C4A 1.8(5) . . . . ?
C1A C2A C3A C4A -176.7(4) . . . . ?
C2A C3A C4A C5A -0.6(5) . . . . ?
C2A N1A C5A C6A -173.1(4) . . . . ?
Co1A N1A C5A C6A 14.3(5) . . . . ?
C2A N1A C5A C4A 1.8(4) . . . . ?
Co1A N1A C5A C4A -170.8(3) . . . . ?
C3A C4A C5A N1A -0.8(5) . . . . ?
C3A C4A C5A C6A 173.9(4) . . . . ?
N1A C5A C6A C7A -1.8(6) . . . . ?
C4A C5A C6A C7A -175.8(4) . . . . ?
N1A C5A C6A C28A 176.6(3) . . . . ?
C4A C5A C6A C28A 2.7(6) . . . . ?
C10A N2A C7A C6A -177.1(3) . . . . ?
Co1A N2A C7A C6A -6.1(5) . . . . ?
C10A N2A C7A C8A 1.5(4) . . . . ?
Co1A N2A C7A C8A 172.5(2) . . . . ?
C5A C6A C7A N2A -2.5(6) . . . . ?
C28A C6A C7A N2A 179.1(3) . . . . ?
C5A C6A C7A C8A 179.3(4) . . . . ?
C28A C6A C7A C8A 0.8(6) . . . . ?
N2A C7A C8A C9A -1.6(4) . . . . ?
C6A C7A C8A C9A 176.9(4) . . . . ?
C7A C8A C9A C10A 1.0(5) . . . . ?
C7A N2A C10A C11A -179.1(4) . . . . ?
Co1A N2A C10A C11A 10.1(5) . . . . ?
C7A N2A C10A C9A -0.9(4) . . . . ?
Co1A N2A C10A C9A -171.7(2) . . . . ?
C8A C9A C10A C11A 178.1(4) . . . . ?
C8A C9A C10A N2A -0.1(4) . . . . ?
N2A C10A C11A C12A 2.4(6) . . . . ?
C9A C10A C11A C12A -175.6(4) . . . . ?
N2A C10A C11A C36A -176.7(3) . . . . ?
C9A C10A C11A C36A 5.4(6) . . . . ?
C15A N3A C12A C11A 175.4(3) . . . . ?
Co1A N3A C12A C11A -10.2(5) . . . . ?
C15A N3A C12A C13A -0.4(4) . . . . ?
Co1A N3A C12A C13A 174.0(3) . . . . ?
C10A C11A C12A N3A -2.8(6) . . . . ?
C36A C11A C12A N3A 176.3(3) . . . . ?
C10A C11A C12A C13A 171.9(4) . . . . ?
C36A C11A C12A C13A -9.1(6) . . . . ?
N3A C12A C13A C14A 0.6(4) . . . . ?
C11A C12A C13A C14A -174.5(4) . . . . ?
C12A C13A C14A C15A -0.6(4) . . . . ?
C12A N3A C15A C14A 0.1(4) . . . . ?
Co1A N3A C15A C14A -175.3(2) . . . . ?
C12A N3A C15A C16A -178.3(3) . . . . ?
Co1A N3A C15A C16A 6.3(4) . . . . ?
C13A C14A C15A N3A 0.3(4) . . . . ?
C13A C14A C15A C16A 178.0(5) . . . . ?
C19A N4A C16A C15A 174.1(3) . . . . ?
Co1A N4A C16A C15A -3.4(4) . . . . ?
C19A N4A C16A C17A -2.3(4) . . . . ?
Co1A N4A C16A C17A -179.9(3) . . . . ?
N3A C15A C16A N4A -1.7(4) . . . . ?
C14A C15A C16A N4A -179.4(4) . . . . ?
N3A C15A C16A C17A 173.1(5) . . . . ?
C14A C15A C16A C17A -4.6(9) . . . . ?
N4A C16A C17A C18A 1.5(5) . . . . ?
C15A C16A C17A C18A -173.4(5) . . . . ?
C16A C17A C18A C19A -0.2(5) . . . . ?
C16A N4A C19A C1A -174.0(3) . . . . ?
Co1A N4A C19A C1A 2.9(6) . . . . ?
C16A N4A C19A C18A 2.2(4) . . . . ?
Co1A N4A C19A C18A 179.2(3) . . . . ?
C2A C1A C19A N4A 0.7(6) . . . . ?
C20A C1A C19A N4A 175.7(3) . . . . ?
C2A C1A C19A C18A -174.5(4) . . . . ?
C20A C1A C19A C18A 0.6(6) . . . . ?
C17A C18A C19A N4A -1.2(5) . . . . ?
C17A C18A C19A C1A 174.4(4) . . . . ?
C19A C1A C20A C21A 70.4(5) . . . . ?
C2A C1A C20A C21A -114.4(4) . . . . ?
C19A C1A C20A C25A -108.8(4) . . . . ?
C2A C1A C20A C25A 66.4(5) . . . . ?
C26A O1A C21A C22A 6.8(6) . . . . ?
C26A O1A C21A C20A -173.6(4) . . . . ?
C25A C20A C21A O1A 179.6(4) . . . . ?
C1A C20A C21A O1A 0.4(6) . . . . ?
C25A C20A C21A C22A -0.8(6) . . . . ?
C1A C20A C21A C22A -180.0(4) . . . . ?
O1A C21A C22A C23A 178.7(4) . . . . ?
C20A C21A C22A C23A -0.9(7) . . . . ?
C21A C22A C23A C24A 1.9(8) . . . . ?
C22A C23A C24A C25A -1.1(8) . . . . ?
C27A O2A C25A C24A -4.5(8) . . . . ?
C27A O2A C25A C20A 174.6(5) . . . . ?
C23A C24A C25A O2A 178.4(5) . . . . ?
C23A C24A C25A C20A -0.7(7) . . . . ?
C21A C20A C25A O2A -177.6(4) . . . . ?
C1A C20A C25A O2A 1.6(6) . . . . ?
C21A C20A C25A C24A 1.6(7) . . . . ?
C1A C20A C25A C24A -179.2(4) . . . . ?
C5A C6A C28A C33A -84.5(5) . . . . ?
C7A C6A C28A C33A 94.1(5) . . . . ?
C5A C6A C28A C29A 95.0(5) . . . . ?
C7A C6A C28A C29A -86.5(5) . . . . ?
C34A O3A C29A C28A 171.1(5) . . . . ?
C34A O3A C29A C30A -9.5(8) . . . . ?
C33A C28A C29A O3A -177.8(4) . . . . ?
C6A C28A C29A O3A 2.8(6) . . . . ?
C33A C28A C29A C30A 2.9(7) . . . . ?
C6A C28A C29A C30A -176.6(4) . . . . ?
O3A C29A C30A C31A 178.5(5) . . . . ?
C28A C29A C30A C31A -2.2(7) . . . . ?
C29A C30A C31A C32A 0.2(8) . . . . ?
C30A C31A C32A C33A 1.1(8) . . . . ?
C35A O4A C33A C28A 168.5(6) . . . . ?
C35A O4A C33A C32A -12.3(9) . . . . ?
C29A C28A C33A O4A 177.6(4) . . . . ?
C6A C28A C33A O4A -2.9(6) . . . . ?
C29A C28A C33A C32A -1.6(7) . . . . ?
C6A C28A C33A C32A 177.9(4) . . . . ?
C31A C32A C33A O4A -179.5(5) . . . . ?
C31A C32A C33A C28A -0.3(7) . . . . ?
C12A C11A C36A C41A -69.6(5) . . . . ?
C10A C11A C36A C41A 109.4(4) . . . . ?
C12A C11A C36A C37A 107.9(4) . . . . ?
C10A C11A C36A C37A -73.0(5) . . . . ?
C42A O5A C37A C36A 178.7(4) . . . . ?
C42A O5A C37A C38A -0.7(6) . . . . ?
C41A C36A C37A O5A 179.3(4) . . . . ?
C11A C36A C37A O5A 1.7(6) . . . . ?
C41A C36A C37A C38A -1.2(6) . . . . ?
C11A C36A C37A C38A -178.8(4) . . . . ?
O5A C37A C38A C39A 179.8(5) . . . . ?
C36A C37A C38A C39A 0.3(7) . . . . ?
C37A C38A C39A C40A -0.4(8) . . . . ?
C38A C39A C40A C41A 1.3(8) . . . . ?
C43A O6A C41A C36A -179.7(5) . . . . ?
C43A O6A C41A C40A -0.8(7) . . . . ?
C37A C36A C41A O6A -179.1(4) . . . . ?
C11A C36A C41A O6A -1.4(6) . . . . ?
C37A C36A C41A C40A 2.1(6) . . . . ?
C11A C36A C41A C40A 179.7(4) . . . . ?
C39A C40A C41A O6A 179.1(5) . . . . ?
C39A C40A C41A C36A -2.1(7) . . . . ?
C56A P1A C44A C49A 91.7(3) . . . . ?
C50A P1A C44A C49A -18.3(3) . . . . ?
Co1A P1A C44A C49A -143.0(3) . . . . ?
C56A P1A C44A C45A -84.7(3) . . . . ?
C50A P1A C44A C45A 165.3(3) . . . . ?
Co1A P1A C44A C45A 40.6(3) . . . . ?
C49A C44A C45A C46A 3.1(6) . . . . ?
P1A C44A C45A C46A 179.5(3) . . . . ?
C44A C45A C46A C47A -1.9(7) . . . . ?
C45A C46A C47A C48A -0.4(8) . . . . ?
C46A C47A C48A C49A 1.5(8) . . . . ?
C47A C48A C49A C44A -0.3(7) . . . . ?
C45A C44A C49A C48A -2.0(6) . . . . ?
P1A C44A C49A C48A -178.4(3) . . . . ?
C56A P1A C50A C55A 5.0(4) . . . . ?
C44A P1A C50A C55A 112.7(3) . . . . ?
Co1A P1A C50A C55A -118.2(3) . . . . ?
C56A P1A C50A C51A -171.5(3) . . . . ?
C44A P1A C50A C51A -63.8(3) . . . . ?
Co1A P1A C50A C51A 65.4(3) . . . . ?
C55A C50A C51A C52A 0.3(6) . . . . ?
P1A C50A C51A C52A 177.0(3) . . . . ?
C50A C51A C52A C53A 0.4(6) . . . . ?
C51A C52A C53A C54A -0.8(8) . . . . ?
C52A C53A C54A C55A 0.5(8) . . . . ?
C51A C50A C55A C54A -0.5(6) . . . . ?
P1A C50A C55A C54A -177.0(4) . . . . ?
C53A C54A C55A C50A 0.2(7) . . . . ?
C44A P1A C56A C57A 20.9(3) . . . . ?
C50A P1A C56A C57A 126.9(3) . . . . ?
Co1A P1A C56A C57A -109.3(3) . . . . ?
C44A P1A C56A C61A -162.8(3) . . . . ?
C50A P1A C56A C61A -56.8(3) . . . . ?
Co1A P1A C56A C61A 67.1(3) . . . . ?
C61A C56A C57A C58A 2.7(6) . . . . ?
P1A C56A C57A C58A 179.0(3) . . . . ?
C56A C57A C58A C59A 0.1(6) . . . . ?
C57A C58A C59A C60A -2.7(7) . . . . ?
C58A C59A C60A C61A 2.4(7) . . . . ?
C59A C60A C61A C56A 0.4(6) . . . . ?
C57A C56A C61A C60A -2.9(6) . . . . ?
P1A C56A C61A C60A -179.3(3) . . . . ?
