#------------------------------------------------------------------------------
#$Date: 2019-10-03 12:15:20 +0300 (Thu, 03 Oct 2019) $
#$Revision: 219064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234344.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_7234344
loop_
_publ_author_name
'Hayley S. Scott'
'Boujemaa Moubaraki'
'Nicolas Paradis'
'Guillaume Chastanet'
'Jean-Francois Letard'
'Stuart R. Batten'
'Keith S. Murray'
_publ_section_title
;
 2,2'-Dipyridylamino-based ligands with substituted alkyl chain groups and
 their mononuclear-M(ii) spin crossover complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7845
_journal_page_last               7857
_journal_paper_doi               10.1039/C5TC00491H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C92 H152 Co N18 S2'
_chemical_formula_weight         1633.37
_chemical_name_common            '[Co(DODT)2(NCS)2]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.77(3)
_cell_angle_beta                 101.58(3)
_cell_angle_gamma                96.26(3)
_cell_formula_units_Z            4
_cell_length_a                   15.933(3)
_cell_length_b                   24.420(5)
_cell_length_c                   28.254(6)
_cell_measurement_temperature    173(2)
_cell_volume                     9716(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89372
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3556
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1776
_refine_ls_number_reflns         25639
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.1304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3565
_refine_ls_wR_factor_ref         0.3986
_reflns_number_gt                14771
_reflns_number_total             25639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7845.cif
_cod_data_source_block           platon
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9716(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.11956(6) 0.48478(6) 0.36883(3) 0.070 Uani 1 1 d . . .
S1 S 0.33865(16) 0.36175(16) 0.34437(10) 0.110 Uani 1 1 d . . .
N1 N 0.2057(4) 0.4270(4) 0.3625(2) 0.081 Uani 1 1 d . . .
C1 C 0.2619(4) 0.4002(4) 0.3553(3) 0.078 Uani 1 1 d . . .
Co2 Co -0.65282(6) 0.47334(5) 0.10280(3) 0.066 Uani 1 1 d . . .
S2 S -0.17125(14) 0.36900(14) 0.31265(9) 0.100 Uani 1 1 d . . .
N2 N 0.0071(4) 0.4184(3) 0.3438(2) 0.079 Uani 1 1 d . . .
C2 C -0.0663(5) 0.3974(4) 0.3307(2) 0.072 Uani 1 1 d . . .
S3 S -0.37037(13) 0.59734(14) 0.20213(8) 0.099 Uani 1 1 d . . .
N3 N 0.1280(4) 0.4978(3) 0.4497(2) 0.070 Uani 1 1 d . . .
C3 C 0.1233(5) 0.4473(4) 0.4587(3) 0.076 Uani 1 1 d . . .
H3 H 0.1216 0.4095 0.4305 0.091 Uiso 1 1 calc R . .
S4 S -0.80098(14) 0.63133(12) 0.17986(8) 0.085 Uani 1 1 d . . .
N4 N 0.0393(3) 0.5521(3) 0.3878(2) 0.070 Uani 1 1 d . . .
C4 C 0.1210(4) 0.4492(5) 0.5081(3) 0.085 Uani 1 1 d . . .
H4 H 0.1171 0.4134 0.5141 0.101 Uiso 1 1 calc R . .
N5 N 0.2287(4) 0.5573(3) 0.3852(2) 0.068 Uani 1 1 d . . .
C5 C 0.1246(4) 0.5061(5) 0.5493(3) 0.083 Uani 1 1 d . . .
H5 H 0.1249 0.5093 0.5839 0.099 Uiso 1 1 calc R . .
N6 N 0.1095(3) 0.4705(3) 0.2879(2) 0.070 Uani 1 1 d . . .
C6 C 0.1276(4) 0.5566(5) 0.5393(3) 0.077 Uani 1 1 d . . .
H6 H 0.1280 0.5950 0.5661 0.093 Uiso 1 1 calc R . .
N7 N 0.1296(3) 0.6008(3) 0.4750(2) 0.069 Uani 1 1 d . . .
C7 C 0.1299(4) 0.5498(4) 0.4886(3) 0.068 Uani 1 1 d . . .
N8 N 0.2639(4) 0.6475(3) 0.5367(2) 0.074 Uani 1 1 d . . .
C8 C 0.0569(4) 0.5992(4) 0.4358(2) 0.070 Uani 1 1 d . . .
N9 N 0.1911(4) 0.6960(3) 0.4861(2) 0.070 Uani 1 1 d . . .
C9 C 0.0060(4) 0.6416(4) 0.4483(3) 0.075 Uani 1 1 d . . .
H9 H 0.0205 0.6740 0.4828 0.090 Uiso 1 1 calc R . .
N10 N 0.3347(4) 0.7442(4) 0.5451(2) 0.083 Uani 1 1 d . . .
C10 C -0.0675(5) 0.6364(4) 0.4094(3) 0.077 Uani 1 1 d . . .
H10 H -0.1029 0.6660 0.4166 0.092 Uiso 1 1 calc R . .
N11 N 0.4044(4) 0.6916(4) 0.5884(3) 0.090 Uani 1 1 d . . .
C11 C -0.0877(4) 0.5888(4) 0.3611(3) 0.073 Uani 1 1 d . . .
H11 H -0.1388 0.5832 0.3343 0.088 Uiso 1 1 calc R . .
N12 N 0.2552(4) 0.7928(4) 0.5012(2) 0.086 Uani 1 1 d . . .
C12 C -0.0330(4) 0.5490(4) 0.3518(3) 0.071 Uani 1 1 d . . .
H12 H -0.0468 0.5165 0.3174 0.085 Uiso 1 1 calc R . .
N13 N 0.1532(3) 0.5770(3) 0.3156(2) 0.066 Uani 1 1 d . . .
C13 C 0.1985(4) 0.6511(4) 0.5013(3) 0.069 Uani 1 1 d . . .
N14 N 0.1514(4) 0.6777(3) 0.3288(2) 0.070 Uani 1 1 d . . .
C14 C 0.3315(5) 0.6947(5) 0.5558(3) 0.080 Uani 1 1 d . . .
N15 N 0.0285(3) 0.5977(3) 0.2739(2) 0.066 Uani 1 1 d . . .
C15 C 0.2604(5) 0.7412(4) 0.5106(3) 0.078 Uani 1 1 d . . .
N16 N 0.0236(4) 0.6996(3) 0.2844(2) 0.069 Uani 1 1 d . . .
C16 C 0.4865(7) 0.7364(7) 0.6042(4) 0.136 Uani 1 1 d . . .
H16A H 0.5373 0.7180 0.6114 0.163 Uiso 1 1 calc R . .
H16B H 0.4904 0.7482 0.5748 0.163 Uiso 1 1 calc R . .
N17 N 0.1499(4) 0.7738(3) 0.3313(2) 0.072 Uani 1 1 d . . .
C17 C 0.4886(13) 0.7893(9) 0.6513(8) 0.211 Uiso 1 1 d . . .
H17A H 0.5045 0.7783 0.6817 0.254 Uiso 1 1 calc R . .
H17B H 0.4275 0.7951 0.6482 0.254 Uiso 1 1 calc R . .
N18 N -0.0983(3) 0.6230(3) 0.2392(2) 0.064 Uani 1 1 d . . .
C18 C 0.5513(13) 0.8582(10) 0.6699(8) 0.211 Uiso 1 1 d . . .
H18A H 0.5569 0.8681 0.6397 0.254 Uiso 1 1 calc R . .
H18B H 0.5344 0.8916 0.6973 0.254 Uiso 1 1 calc R . .
N19 N -0.5367(4) 0.5352(4) 0.1360(2) 0.078 Uani 1 1 d . . .
C19 C 0.6287(13) 0.8368(10) 0.6917(8) 0.211 Uiso 1 1 d . . .
H19A H 0.6817 0.8673 0.6994 0.254 Uiso 1 1 calc R . .
H19B H 0.6327 0.7987 0.6629 0.254 Uiso 1 1 calc R . .
N20 N -0.7344(4) 0.5334(3) 0.1195(2) 0.074 Uani 1 1 d . . .
C20 C 0.6340(13) 0.8236(10) 0.7472(8) 0.211 Uiso 1 1 d . . .
H20A H 0.6268 0.8602 0.7763 0.254 Uiso 1 1 calc R . .
H20B H 0.5857 0.7897 0.7395 0.254 Uiso 1 1 calc R . .
N21 N -0.6431(3) 0.4744(3) 0.1806(2) 0.063 Uani 1 1 d . . .
C21 C 0.7264(13) 0.8069(10) 0.7658(8) 0.211 Uiso 1 1 d . . .
H21A H 0.7488 0.7861 0.7347 0.254 Uiso 1 1 calc R . .
H21B H 0.7701 0.8442 0.7909 0.254 Uiso 1 1 calc R . .
N22 N -0.7602(3) 0.3985(3) 0.0794(2) 0.068 Uani 1 1 d . . .
C22 C 0.7092(13) 0.7639(10) 0.7939(8) 0.211 Uiso 1 1 d . . .
H22A H 0.6860 0.7846 0.8247 0.254 Uiso 1 1 calc R . .
H22B H 0.6658 0.7265 0.7687 0.254 Uiso 1 1 calc R . .
N23 N -0.5786(3) 0.4033(3) 0.0692(2) 0.068 Uani 1 1 d . . .
C23 C 0.7978(13) 0.7476(9) 0.8128(8) 0.211 Uiso 1 1 d . . .
H23A H 0.8007 0.7076 0.7870 0.317 Uiso 1 1 calc R . .
H23B H 0.8022 0.7469 0.8477 0.317 Uiso 1 1 calc R . .
H23C H 0.8463 0.7781 0.8157 0.317 Uiso 1 1 calc R . .
N24 N -0.6588(3) 0.4794(3) 0.0281(2) 0.066 Uani 1 1 d . . .
C24 C 0.4036(5) 0.6449(4) 0.6085(3) 0.083 Uani 1 1 d . . .
H24A H 0.3458 0.6366 0.6151 0.099 Uiso 1 1 calc R . .
H24B H 0.4484 0.6606 0.6430 0.099 Uiso 1 1 calc R . .
N25 N -0.6875(3) 0.3675(3) 0.14237(19) 0.066 Uani 1 1 d . . .
C25 C 0.4208(5) 0.5869(5) 0.5720(3) 0.089 Uani 1 1 d . . .
H25A H 0.4750 0.5954 0.5618 0.107 Uiso 1 1 calc R . .
H25B H 0.3719 0.5680 0.5392 0.107 Uiso 1 1 calc R . .
N26 N -0.5644(3) 0.3441(3) 0.1813(2) 0.065 Uani 1 1 d . . .
C26 C 0.4306(5) 0.5426(5) 0.5981(3) 0.091 Uani 1 1 d . . .
H26A H 0.3791 0.5383 0.6119 0.109 Uiso 1 1 calc R . .
H26B H 0.4829 0.5606 0.6289 0.109 Uiso 1 1 calc R . .
N27 N -0.6625(4) 0.2737(3) 0.0997(2) 0.077 Uani 1 1 d . . .
C27 C 0.4395(6) 0.4791(5) 0.5620(3) 0.101 Uani 1 1 d . . .
H27A H 0.4817 0.4830 0.5416 0.121 Uiso 1 1 calc R . .
H27B H 0.4634 0.4588 0.5844 0.121 Uiso 1 1 calc R . .
N28 N -0.5334(4) 0.2466(4) 0.1369(3) 0.082 Uani 1 1 d . . .
C28 C 0.3544(6) 0.4403(6) 0.5239(4) 0.124 Uani 1 1 d . . .
H28A H 0.3347 0.4575 0.4981 0.148 Uiso 1 1 calc R . .
H28B H 0.3097 0.4413 0.5439 0.148 Uiso 1 1 calc R . .
N29 N -0.4392(4) 0.3185(3) 0.2140(2) 0.072 Uani 1 1 d . . .
C29 C 0.3604(6) 0.3733(5) 0.4930(4) 0.110 Uani 1 1 d . . .
H29A H 0.3996 0.3715 0.4696 0.132 Uiso 1 1 calc R . .
H29B H 0.3859 0.3571 0.5185 0.132 Uiso 1 1 calc R . .
N30 N -0.6329(5) 0.1775(4) 0.0596(3) 0.094 Uani 1 1 d . . .
C30 C 0.2712(6) 0.3346(5) 0.4598(4) 0.102 Uani 1 1 d . . .
H30A H 0.2323 0.3366 0.4834 0.123 Uiso 1 1 calc R . .
H30B H 0.2458 0.3512 0.4346 0.123 Uiso 1 1 calc R . .
N31 N -0.6670(4) 0.3753(3) -0.0167(2) 0.066 Uani 1 1 d . . .
C31 C 0.2741(9) 0.2695(7) 0.4289(6) 0.156 Uani 1 1 d . . .
H31A H 0.2896 0.2648 0.3959 0.234 Uiso 1 1 calc R . .
H31B H 0.2166 0.2438 0.4204 0.234 Uiso 1 1 calc R . .
H31C H 0.3181 0.2573 0.4503 0.234 Uiso 1 1 calc R . .
N32 N -0.7324(4) 0.2741(3) -0.0659(2) 0.069 Uani 1 1 d . . .
C32 C 0.3257(5) 0.8471(5) 0.5286(3) 0.086 Uani 1 1 d . . .
H32A H 0.3528 0.8504 0.5646 0.103 Uiso 1 1 calc R . .
H32B H 0.3000 0.8833 0.5330 0.103 Uiso 1 1 calc R . .
N33 N -0.8778(4) 0.2501(4) -0.1213(2) 0.078 Uani 1 1 d . . .
C33 C 0.3972(5) 0.8476(5) 0.5000(3) 0.095 Uani 1 1 d . . .
H33A H 0.4223 0.8110 0.4951 0.113 Uiso 1 1 calc R . .
H33B H 0.3703 0.8450 0.4642 0.113 Uiso 1 1 calc R . .
N34 N -0.8020(4) 0.3519(3) -0.0746(2) 0.069 Uani 1 1 d . . .
C34 C 0.4682(5) 0.9013(5) 0.5279(3) 0.099 Uani 1 1 d . . .
H34A H 0.4958 0.9033 0.5633 0.119 Uiso 1 1 calc R . .
H34B H 0.4427 0.9379 0.5336 0.119 Uiso 1 1 calc R . .
N35 N -0.8031(5) 0.1750(4) -0.1199(2) 0.089 Uani 1 1 d . . .
C35 C 0.5391(5) 0.9035(6) 0.4993(4) 0.114 Uani 1 1 d . . .
H35A H 0.5106 0.8986 0.4630 0.137 Uiso 1 1 calc R . .
H35B H 0.5665 0.8680 0.4955 0.137 Uiso 1 1 calc R . .
N36 N -0.9440(4) 0.3277(3) -0.1241(2) 0.070 Uani 1 1 d . . .
C36 C 0.6134(6) 0.9615(6) 0.5257(4) 0.113 Uani 1 1 d . . .
H36A H 0.5866 0.9967 0.5274 0.135 Uiso 1 1 calc R . .
H36B H 0.6397 0.9679 0.5628 0.135 Uiso 1 1 calc R . .
C37 C 0.6833(7) 0.9612(7) 0.4995(5) 0.144 Uani 1 1 d . . .
H37A H 0.6575 0.9572 0.4631 0.172 Uiso 1 1 calc R . .
H37B H 0.7081 0.9248 0.4960 0.172 Uiso 1 1 calc R . .
C38 C 0.7557(8) 1.0153(6) 0.5267(5) 0.137 Uiso 1 1 d . . .
H38A H 0.7819 1.0192 0.5630 0.165 Uiso 1 1 calc R . .
H38B H 0.7311 1.0518 0.5303 0.165 Uiso 1 1 calc R . .
C39 C 0.8315(10) 1.0138(7) 0.4968(6) 0.167 Uiso 1 1 d . . .
H39A H 0.8698 0.9876 0.5040 0.250 Uiso 1 1 calc R . .
H39B H 0.8659 1.0550 0.5097 0.250 Uiso 1 1 calc R . .
H39C H 0.8052 0.9980 0.4584 0.250 Uiso 1 1 calc R . .
C40 C 0.1760(5) 0.7963(5) 0.4676(3) 0.083 Uani 1 1 d . . .
H40A H 0.1535 0.7569 0.4361 0.100 Uiso 1 1 calc R . .
H40B H 0.1906 0.8276 0.4547 0.100 Uiso 1 1 calc R . .
C41 C 0.1038(5) 0.8118(5) 0.4959(3) 0.089 Uani 1 1 d . . .
H41A H 0.0940 0.7834 0.5124 0.107 Uiso 1 1 calc R . .
H41B H 0.1236 0.8533 0.5247 0.107 Uiso 1 1 calc R . .
C42 C 0.0180(5) 0.8084(5) 0.4592(4) 0.102 Uani 1 1 d . . .
H42A H 0.0039 0.7697 0.4269 0.123 Uiso 1 1 calc R . .
H42B H 0.0252 0.8419 0.4479 0.123 Uiso 1 1 calc R . .
C43 C -0.0595(7) 0.8124(7) 0.4845(6) 0.140 Uani 1 1 d . . .
H43A H -0.1123 0.8078 0.4568 0.168 Uiso 1 1 calc R . .
H43B H -0.0684 0.7767 0.4928 0.168 Uiso 1 1 calc R . .
C44 C -0.0575(9) 0.8620(8) 0.5289(5) 0.165 Uani 1 1 d . . .
H44A H -0.0470 0.8988 0.5224 0.198 Uiso 1 1 calc R . .
H44B H -0.0083 0.8658 0.5585 0.198 Uiso 1 1 calc R . .
C45 C -0.1446(13) 0.8577(10) 0.5453(8) 0.215 Uiso 1 1 d . . .
H45A H -0.1588 0.8190 0.5485 0.258 Uiso 1 1 calc R . .
H45B H -0.1932 0.8591 0.5181 0.258 Uiso 1 1 calc R . .
C46 C -0.1317(13) 0.9145(10) 0.6019(8) 0.215 Uiso 1 1 d . . .
H46A H -0.1248 0.9531 0.5978 0.258 Uiso 1 1 calc R . .
H46B H -0.0789 0.9160 0.6281 0.258 Uiso 1 1 calc R . .
C47 C -0.2191(12) 0.9047(9) 0.6220(8) 0.215 Uiso 1 1 d . . .
H47A H -0.2696 0.8828 0.5910 0.322 Uiso 1 1 calc R . .
H47B H -0.2297 0.9442 0.6438 0.322 Uiso 1 1 calc R . .
H47C H -0.2103 0.8810 0.6431 0.322 Uiso 1 1 calc R . .
C48 C 0.3013(4) 0.5682(4) 0.4235(2) 0.073 Uani 1 1 d . . .
H48 H 0.3028 0.5425 0.4415 0.087 Uiso 1 1 calc R . .
C49 C 0.3735(4) 0.6130(4) 0.4389(3) 0.078 Uani 1 1 d . . .
H49 H 0.4227 0.6190 0.4670 0.094 Uiso 1 1 calc R . .
C50 C 0.3709(4) 0.6494(4) 0.4111(3) 0.077 Uani 1 1 d . . .
H50 H 0.4187 0.6818 0.4205 0.092 Uiso 1 1 calc R . .
C51 C 0.2987(4) 0.6382(4) 0.3698(3) 0.073 Uani 1 1 d . . .
H51 H 0.2972 0.6618 0.3498 0.087 Uiso 1 1 calc R . .
C52 C 0.2282(4) 0.5919(4) 0.3579(2) 0.067 Uani 1 1 d . . .
C53 C 0.1300(4) 0.5175(4) 0.2747(3) 0.071 Uani 1 1 d . . .
C54 C 0.1323(4) 0.5084(4) 0.2238(3) 0.071 Uani 1 1 d . . .
H54 H 0.1468 0.5417 0.2153 0.086 Uiso 1 1 calc R . .
C55 C 0.1125(4) 0.4485(4) 0.1849(3) 0.076 Uani 1 1 d . . .
H55 H 0.1128 0.4406 0.1493 0.092 Uiso 1 1 calc R . .
C56 C 0.0928(5) 0.4020(5) 0.1982(3) 0.080 Uani 1 1 d . . .
H56 H 0.0790 0.3614 0.1717 0.096 Uiso 1 1 calc R . .
C57 C 0.0928(5) 0.4132(4) 0.2507(3) 0.077 Uani 1 1 d . . .
H57 H 0.0808 0.3802 0.2599 0.092 Uiso 1 1 calc R . .
C58 C 0.1104(5) 0.6202(4) 0.3057(3) 0.070 Uani 1 1 d . . .
C59 C 0.1078(5) 0.7170(4) 0.3145(3) 0.070 Uani 1 1 d . . .
C60 C -0.0118(5) 0.6409(4) 0.2670(2) 0.066 Uani 1 1 d . . .
C61 C 0.2439(5) 0.7891(5) 0.3565(3) 0.081 Uani 1 1 d . . .
H61A H 0.2566 0.7691 0.3809 0.097 Uiso 1 1 calc R . .
H61B H 0.2626 0.8336 0.3778 0.097 Uiso 1 1 calc R . .
C62 C 0.2961(5) 0.7684(5) 0.3140(3) 0.089 Uani 1 1 d . B .
H62A H 0.2739 0.7245 0.2911 0.107 Uiso 1 1 calc R . .
H62B H 0.2858 0.7904 0.2911 0.107 Uiso 1 1 calc R . .
C63 C 0.3948(5) 0.7797(5) 0.3386(3) 0.104 Uani 1 1 d . . .
H63A H 0.4052 0.7709 0.3705 0.125 Uiso 1 1 calc R A 1
H63B H 0.4216 0.8228 0.3498 0.125 Uiso 1 1 calc R A 1
C64 C 0.4383(6) 0.7372(5) 0.2962(4) 0.096 Uiso 1 1 d . B 1
H64A H 0.5019 0.7449 0.3125 0.115 Uiso 1 1 calc R B 1
H64B H 0.4135 0.6943 0.2871 0.115 Uiso 1 1 calc R B 1
C65 C 0.4256(6) 0.7460(4) 0.2483(3) 0.087 Uiso 1 1 d . . .
H65A H 0.4461 0.7896 0.2578 0.105 Uiso 1 1 calc R B 1
H65B H 0.3620 0.7354 0.2308 0.105 Uiso 1 1 calc R B 1
C66 C 0.4715(7) 0.7098(5) 0.2087(4) 0.107 Uiso 1 1 d . B .
H66A H 0.5355 0.7241 0.2243 0.128 Uiso 1 1 calc R . .
H66B H 0.4569 0.6666 0.2023 0.128 Uiso 1 1 calc R . .
C67 C 0.4484(9) 0.7139(7) 0.1573(5) 0.150 Uiso 1 1 d . . .
H67A H 0.4518 0.7572 0.1644 0.180 Uiso 1 1 calc R B .
H67B H 0.3868 0.6926 0.1389 0.180 Uiso 1 1 calc R . .
C68 C 0.5027(8) 0.6890(6) 0.1208(5) 0.138 Uiso 1 1 d . B .
H68A H 0.5639 0.6981 0.1413 0.207 Uiso 1 1 calc R . .
H68B H 0.4983 0.7072 0.0953 0.207 Uiso 1 1 calc R . .
H68C H 0.4821 0.6449 0.1016 0.207 Uiso 1 1 calc R . .
C69 C 0.1129(5) 0.8133(4) 0.3107(3) 0.082 Uani 1 1 d . . .
H69A H 0.0777 0.7888 0.2735 0.099 Uiso 1 1 calc R . .
H69B H 0.1611 0.8421 0.3100 0.099 Uiso 1 1 calc R . .
C70 C 0.0547(5) 0.8497(4) 0.3427(3) 0.078 Uani 1 1 d . . .
H70A H 0.0077 0.8214 0.3448 0.093 Uiso 1 1 calc R . .
H70B H 0.0902 0.8763 0.3794 0.093 Uiso 1 1 calc R . .
C71 C 0.0143(6) 0.8882(5) 0.3165(3) 0.087 Uani 1 1 d . . .
H71A H 0.0620 0.9151 0.3135 0.104 Uiso 1 1 calc R . .
H71B H -0.0213 0.8609 0.2800 0.104 Uiso 1 1 calc R . .
C72 C -0.0431(6) 0.9269(5) 0.3458(3) 0.087 Uani 1 1 d . . .
H72A H -0.0882 0.9004 0.3513 0.105 Uiso 1 1 calc R . .
H72B H -0.0066 0.9564 0.3813 0.105 Uiso 1 1 calc R . .
C73 C -0.0874(7) 0.9606(5) 0.3178(4) 0.104 Uani 1 1 d . . .
H73A H -0.1256 0.9308 0.2828 0.125 Uiso 1 1 calc R . .
H73B H -0.0423 0.9856 0.3110 0.125 Uiso 1 1 calc R . .
C74 C -0.1430(7) 1.0019(5) 0.3476(4) 0.102 Uani 1 1 d . . .
H74A H -0.1842 0.9779 0.3578 0.122 Uiso 1 1 calc R . .
H74B H -0.1041 1.0347 0.3807 0.122 Uiso 1 1 calc R . .
C75 C -0.1945(8) 1.0300(6) 0.3152(5) 0.127 Uiso 1 1 d . . .
H75A H -0.2324 0.9973 0.2817 0.153 Uiso 1 1 calc R . .
H75B H -0.1534 1.0551 0.3060 0.153 Uiso 1 1 calc R . .
C76 C -0.2524(8) 1.0702(6) 0.3460(5) 0.140 Uiso 1 1 d . . .
H76A H -0.2884 1.0468 0.3589 0.210 Uiso 1 1 calc R . .
H76B H -0.2904 1.0831 0.3222 0.210 Uiso 1 1 calc R . .
H76C H -0.2147 1.1061 0.3764 0.210 Uiso 1 1 calc R . .
C77 C -0.1448(5) 0.6663(4) 0.2284(3) 0.069 Uani 1 1 d . . .
H77A H -0.1955 0.6440 0.1969 0.083 Uiso 1 1 calc R . .
H77B H -0.1055 0.6929 0.2195 0.083 Uiso 1 1 calc R . .
C78 C -0.1778(5) 0.7060(4) 0.2751(3) 0.075 Uani 1 1 d . . .
H78A H -0.1278 0.7282 0.3070 0.091 Uiso 1 1 calc R . .
H78B H -0.2189 0.6799 0.2836 0.091 Uiso 1 1 calc R . .
C79 C -0.2245(5) 0.7516(4) 0.2606(3) 0.082 Uani 1 1 d . . .
H79A H -0.1823 0.7786 0.2537 0.099 Uiso 1 1 calc R . .
H79B H -0.2720 0.7291 0.2273 0.099 Uiso 1 1 calc R . .
C80 C -0.2633(5) 0.7903(5) 0.3044(3) 0.087 Uani 1 1 d . . .
H80A H -0.3060 0.7634 0.3111 0.105 Uiso 1 1 calc R . .
H80B H -0.2160 0.8128 0.3377 0.105 Uiso 1 1 calc R . .
C81 C -0.3085(6) 0.8349(5) 0.2894(3) 0.095 Uani 1 1 d . . .
H81A H -0.3559 0.8119 0.2562 0.114 Uiso 1 1 calc R . .
H81B H -0.2657 0.8608 0.2819 0.114 Uiso 1 1 calc R . .
C82 C -0.3480(7) 0.8761(6) 0.3324(4) 0.115 Uani 1 1 d . . .
H82A H -0.3885 0.8502 0.3413 0.138 Uiso 1 1 calc R . .
H82B H -0.3001 0.9007 0.3650 0.138 Uiso 1 1 calc R . .
C83 C -0.3966(7) 0.9180(6) 0.3161(4) 0.123 Uani 1 1 d . . .
H83A H -0.4473 0.8937 0.2852 0.147 Uiso 1 1 calc R . .
H83B H -0.3575 0.9423 0.3050 0.147 Uiso 1 1 calc R . .
C84 C -0.4300(9) 0.9621(7) 0.3624(6) 0.164 Uani 1 1 d . . .
H84A H -0.4592 0.9388 0.3781 0.247 Uiso 1 1 calc R . .
H84B H -0.4714 0.9824 0.3482 0.247 Uiso 1 1 calc R . .
H84C H -0.3801 0.9926 0.3897 0.247 Uiso 1 1 calc R . .
C85 C -0.1475(4) 0.5620(4) 0.2246(2) 0.068 Uani 1 1 d . . .
H85A H -0.2026 0.5655 0.2355 0.082 Uiso 1 1 calc R . .
H85B H -0.1127 0.5430 0.2448 0.082 Uiso 1 1 calc R . .
C86 C -0.1693(5) 0.5208(4) 0.1661(2) 0.074 Uani 1 1 d . . .
H86A H -0.1145 0.5181 0.1548 0.089 Uiso 1 1 calc R . .
H86B H -0.2060 0.5388 0.1458 0.089 Uiso 1 1 calc R . .
C87 C -0.2177(5) 0.4570(4) 0.1524(3) 0.074 Uani 1 1 d . . .
H87A H -0.2684 0.4602 0.1679 0.088 Uiso 1 1 calc R . .
H87B H -0.2408 0.4354 0.1132 0.088 Uiso 1 1 calc R . .
C88 C -0.1629(5) 0.4196(4) 0.1717(3) 0.077 Uani 1 1 d . . .
H88A H -0.1522 0.4355 0.2108 0.093 Uiso 1 1 calc R . .
H88B H -0.1053 0.4250 0.1640 0.093 Uiso 1 1 calc R . .
C89 C -0.2021(5) 0.3522(4) 0.1475(3) 0.080 Uani 1 1 d . . .
H89A H -0.2559 0.3464 0.1590 0.096 Uiso 1 1 calc R . .
H89B H -0.2195 0.3372 0.1083 0.096 Uiso 1 1 calc R . .
C90 C -0.1435(6) 0.3147(5) 0.1617(4) 0.097 Uani 1 1 d . . .
H90A H -0.0892 0.3218 0.1511 0.116 Uiso 1 1 calc R . .
H90B H -0.1271 0.3296 0.2009 0.116 Uiso 1 1 calc R . .
C91 C -0.1774(8) 0.2496(6) 0.1387(5) 0.124 Uani 1 1 d . . .
H91A H -0.1945 0.2341 0.0994 0.148 Uiso 1 1 calc R . .
H91B H -0.2308 0.2418 0.1499 0.148 Uiso 1 1 calc R . .
C92 C -0.1136(12) 0.2156(9) 0.1543(7) 0.205 Uiso 1 1 d . . .
H92A H -0.0552 0.2322 0.1537 0.307 Uiso 1 1 calc R . .
H92B H -0.1311 0.1726 0.1292 0.307 Uiso 1 1 calc R . .
H92C H -0.1123 0.2194 0.1903 0.307 Uiso 1 1 calc R . .
C93 C -0.4662(4) 0.5621(4) 0.1642(3) 0.071 Uani 1 1 d . . .
C94 C -0.7631(4) 0.5731(4) 0.1447(2) 0.067 Uani 1 1 d . . .
C95 C -0.6217(4) 0.5285(4) 0.2240(3) 0.075 Uani 1 1 d . . .
H95 H -0.6066 0.5645 0.2194 0.090 Uiso 1 1 calc R . .
C96 C -0.6210(4) 0.5334(4) 0.2741(2) 0.076 Uani 1 1 d . . .
H96 H -0.6046 0.5721 0.3036 0.091 Uiso 1 1 calc R . .
C97 C -0.6444(4) 0.4818(4) 0.2812(3) 0.077 Uani 1 1 d . . .
H97 H -0.6444 0.4847 0.3157 0.092 Uiso 1 1 calc R . .
C98 C -0.6676(4) 0.4260(5) 0.2384(2) 0.079 Uani 1 1 d . . .
H98 H -0.6850 0.3899 0.2424 0.095 Uiso 1 1 calc R . .
C99 C -0.6647(4) 0.4246(4) 0.1880(3) 0.072 Uani 1 1 d . . .
C100 C -0.7604(4) 0.3575(4) 0.1003(3) 0.070 Uani 1 1 d . . .
C101 C -0.8287(5) 0.3099(5) 0.0826(3) 0.083 Uani 1 1 d . . .
H101 H -0.8278 0.2825 0.0991 0.100 Uiso 1 1 calc R . .
C102 C -0.8992(5) 0.3005(5) 0.0412(3) 0.087 Uani 1 1 d . . .
H102 H -0.9459 0.2663 0.0280 0.104 Uiso 1 1 calc R . .
C103 C -0.9004(4) 0.3426(4) 0.0192(3) 0.076 Uani 1 1 d . . .
H103 H -0.9480 0.3380 -0.0093 0.091 Uiso 1 1 calc R . .
C104 C -0.8317(4) 0.3903(4) 0.0396(2) 0.068 Uani 1 1 d . . .
H104 H -0.8334 0.4197 0.0254 0.081 Uiso 1 1 calc R . .
C105 C -0.6354(5) 0.3252(4) 0.1411(3) 0.073 Uani 1 1 d . . .
C106 C -0.5152(5) 0.3021(4) 0.1764(3) 0.069 Uani 1 1 d . . .
C107 C -0.6090(5) 0.2333(5) 0.0986(3) 0.083 Uani 1 1 d . . .
C108 C -0.3776(5) 0.2771(4) 0.2109(3) 0.081 Uani 1 1 d . . .
H10A H -0.3887 0.2474 0.1734 0.098 Uiso 1 1 calc R . .
H10B H -0.3170 0.3009 0.2222 0.098 Uiso 1 1 calc R . .
C109 C -0.3851(7) 0.2442(6) 0.2444(4) 0.113 Uani 1 1 d . . .
H10C H -0.4455 0.2204 0.2337 0.136 Uiso 1 1 calc R . .
H10D H -0.3717 0.2732 0.2822 0.136 Uiso 1 1 calc R . .
C110 C -0.3145(8) 0.1980(6) 0.2365(5) 0.122 Uiso 1 1 d . . .
H11A H -0.3369 0.1641 0.2007 0.147 Uiso 1 1 calc R . .
H11B H -0.2583 0.2206 0.2374 0.147 Uiso 1 1 calc R . .
C111 C -0.2973(10) 0.1732(7) 0.2745(6) 0.164 Uiso 1 1 d . . .
H11C H -0.2644 0.1408 0.2614 0.197 Uiso 1 1 calc R . .
H11D H -0.3542 0.1537 0.2757 0.197 Uiso 1 1 calc R . .
C112 C -0.2481(8) 0.2154(7) 0.3296(5) 0.138 Uiso 1 1 d . . .
H11E H -0.2632 0.1994 0.3548 0.166 Uiso 1 1 calc R . .
H11F H -0.2643 0.2555 0.3386 0.166 Uiso 1 1 calc R . .
C113 C -0.1478(6) 0.2223(5) 0.3347(4) 0.104 Uiso 1 1 d . . .
H11G H -0.1318 0.1820 0.3242 0.125 Uiso 1 1 calc R . .
H11H H -0.1320 0.2402 0.3109 0.125 Uiso 1 1 calc R . .
C114 C -0.0985(7) 0.2634(5) 0.3925(4) 0.113 Uiso 1 1 d . . .
H11I H -0.1152 0.2454 0.4160 0.136 Uiso 1 1 calc R . .
H11J H -0.1151 0.3035 0.4027 0.136 Uiso 1 1 calc R . .
C115 C 0.0004(8) 0.2715(7) 0.3996(6) 0.149 Uiso 1 1 d . . .
H11K H 0.0137 0.2343 0.3752 0.223 Uiso 1 1 calc R . .
H11L H 0.0298 0.2798 0.4364 0.223 Uiso 1 1 calc R . .
H11M H 0.0212 0.3056 0.3918 0.223 Uiso 1 1 calc R . .
C116 C -0.4106(4) 0.3791(4) 0.2577(3) 0.075 Uani 1 1 d D . .
H11N H -0.3748 0.3765 0.2894 0.091 Uiso 1 1 calc R . .
H11O H -0.4626 0.3948 0.2669 0.091 Uiso 1 1 calc R . .
C117 C -0.3564(5) 0.4238(4) 0.2432(3) 0.083 Uani 1 1 d D . .
H11P H -0.3086 0.4053 0.2300 0.100 Uiso 1 1 calc R . .
H11Q H -0.3946 0.4290 0.2136 0.100 Uiso 1 1 calc R . .
C118 C -0.3173(4) 0.4848(4) 0.2874(2) 0.070 Uani 1 1 d D . .
H11R H -0.2720 0.5052 0.2768 0.084 Uiso 1 1 calc R . .
H11S H -0.2872 0.4791 0.3188 0.084 Uiso 1 1 calc R . .
C119 C -0.3794(4) 0.5271(4) 0.3041(3) 0.076 Uani 1 1 d D . .
H11T H -0.4186 0.5108 0.3208 0.091 Uiso 1 1 calc R . .
H11U H -0.4163 0.5287 0.2722 0.091 Uiso 1 1 calc R . .
C120 C -0.3296(4) 0.5925(4) 0.3441(3) 0.078 Uani 1 1 d D . .
H12A H -0.2931 0.5904 0.3759 0.094 Uiso 1 1 calc R . .
H12B H -0.2895 0.6079 0.3273 0.094 Uiso 1 1 calc R . .
C121 C -0.3867(5) 0.6375(4) 0.3621(3) 0.086 Uani 1 1 d D . .
H12C H -0.4262 0.6234 0.3799 0.103 Uiso 1 1 calc R . .
H12D H -0.4233 0.6406 0.3308 0.103 Uiso 1 1 calc R . .
C122 C -0.3293(5) 0.7002(5) 0.4010(4) 0.101 Uani 1 1 d D . .
H12E H -0.2942 0.7154 0.3817 0.121 Uiso 1 1 calc R . .
H12F H -0.2881 0.6954 0.4297 0.121 Uiso 1 1 calc R . .
C123 C -0.3822(6) 0.7478(5) 0.4262(4) 0.111 Uani 1 1 d D . .
H12G H -0.4254 0.7512 0.3980 0.167 Uiso 1 1 calc R . .
H12H H -0.3423 0.7872 0.4481 0.167 Uiso 1 1 calc R . .
H12I H -0.4123 0.7352 0.4485 0.167 Uiso 1 1 calc R . .
C124 C -0.5783(8) 0.1344(6) 0.0559(4) 0.121 Uani 1 1 d . . .
H12J H -0.6149 0.0930 0.0355 0.145 Uiso 1 1 calc R . .
H12K H -0.5511 0.1385 0.0922 0.145 Uiso 1 1 calc R . .
C125 C -0.5049(9) 0.1420(7) 0.0288(6) 0.150 Uiso 1 1 d . . .
H12L H -0.5324 0.1380 -0.0074 0.179 Uiso 1 1 calc R . .
H12M H -0.4685 0.1835 0.0493 0.179 Uiso 1 1 calc R . .
C126 C -0.4474(11) 0.0977(8) 0.0245(7) 0.179 Uiso 1 1 d . . .
H12N H -0.4852 0.0566 0.0047 0.215 Uiso 1 1 calc R . .
H12O H -0.4094 0.1025 0.0020 0.215 Uiso 1 1 calc R . .
C127 C -0.3931(10) 0.0989(7) 0.0707(6) 0.155 Uiso 1 1 d . . .
H12P H -0.4317 0.0885 0.0907 0.186 Uiso 1 1 calc R . .
H12Q H -0.3616 0.1415 0.0928 0.186 Uiso 1 1 calc R . .
C128 C -0.3222(10) 0.0578(7) 0.0672(6) 0.157 Uiso 1 1 d . . .
H12R H -0.3505 0.0151 0.0429 0.189 Uiso 1 1 calc R . .
H12S H -0.2768 0.0713 0.0524 0.189 Uiso 1 1 calc R . .
C129 C -0.2821(11) 0.0617(8) 0.1191(6) 0.171 Uiso 1 1 d . . .
H12T H -0.3280 0.0475 0.1331 0.205 Uiso 1 1 calc R . .
H12U H -0.2564 0.1049 0.1434 0.205 Uiso 1 1 calc R . .
C130 C -0.2105(9) 0.0249(7) 0.1200(6) 0.153 Uiso 1 1 d . . .
H13A H -0.1626 0.0386 0.1071 0.184 Uiso 1 1 calc R . .
H13B H -0.2345 -0.0189 0.0977 0.184 Uiso 1 1 calc R . .
C131 C -0.1767(15) 0.0378(11) 0.1809(9) 0.256 Uiso 1 1 d . . .
H13C H -0.1527 0.0812 0.2021 0.385 Uiso 1 1 calc R . .
H13D H -0.1309 0.0149 0.1850 0.385 Uiso 1 1 calc R . .
H13E H -0.2256 0.0250 0.1931 0.385 Uiso 1 1 calc R . .
C132 C -0.7172(7) 0.1613(6) 0.0212(4) 0.116 Uiso 1 1 d D . .
H13F H -0.7160 0.1282 -0.0126 0.139 Uiso 1 1 calc R . .
H13G H -0.7283 0.1968 0.0140 0.139 Uiso 1 1 calc R . .
C133 C -0.7922(8) 0.1405(7) 0.0414(6) 0.152 Uiso 1 1 d D . .
H13H H -0.7795 0.1059 0.0497 0.182 Uiso 1 1 calc R . .
H13I H -0.7933 0.1740 0.0750 0.182 Uiso 1 1 calc R . .
C134 C -0.8802(11) 0.1219(10) 0.0035(8) 0.224 Uiso 1 1 d D . .
H13J H -0.8823 0.0846 -0.0282 0.269 Uiso 1 1 calc R . .
H13K H -0.8904 0.1542 -0.0086 0.269 Uiso 1 1 calc R . .
C135 C -0.9538(12) 0.1098(11) 0.0289(9) 0.250 Uiso 1 1 d D . .
H13L H -0.9440 0.1429 0.0647 0.300 Uiso 1 1 calc R . .
H13M H -0.9533 0.0712 0.0326 0.300 Uiso 1 1 calc R . .
C136 C -1.0477(12) 0.1061(11) -0.0086(9) 0.250 Uiso 1 1 d D . .
H13N H -1.0652 0.1459 0.0028 0.300 Uiso 1 1 calc R . .
H13O H -1.0472 0.0913 -0.0465 0.300 Uiso 1 1 calc R . .
C137 C -1.1064(13) 0.0606(10) 0.0009(9) 0.250 Uiso 1 1 d D . .
H13P H -1.1149 0.0788 0.0372 0.300 Uiso 1 1 calc R . .
H13Q H -1.0809 0.0243 -0.0031 0.300 Uiso 1 1 calc R . .
C138 C -1.1944(14) 0.0434(10) -0.0418(9) 0.250 Uiso 1 1 d D . .
H13R H -1.1876 0.0180 -0.0773 0.300 Uiso 1 1 calc R . .
H13S H -1.2398 0.0197 -0.0339 0.300 Uiso 1 1 calc R . .
C139 C -1.2229(14) 0.1016(11) -0.0419(9) 0.250 Uiso 1 1 d D . .
H13T H -1.2739 0.1071 -0.0275 0.375 Uiso 1 1 calc R . .
H13U H -1.2381 0.0982 -0.0785 0.375 Uiso 1 1 calc R . .
H13V H -1.1747 0.1366 -0.0199 0.375 Uiso 1 1 calc R . .
C140 C -0.5108(4) 0.3987(4) 0.1031(3) 0.069 Uani 1 1 d . . .
H140 H -0.4936 0.4279 0.1391 0.083 Uiso 1 1 calc R . .
C141 C -0.4646(5) 0.3524(5) 0.0872(3) 0.085 Uani 1 1 d . . .
H141 H -0.4170 0.3498 0.1120 0.102 Uiso 1 1 calc R . .
C142 C -0.4890(5) 0.3109(5) 0.0353(3) 0.082 Uani 1 1 d . . .
H142 H -0.4600 0.2781 0.0236 0.098 Uiso 1 1 calc R . .
C143 C -0.5565(5) 0.3177(4) 0.0004(3) 0.076 Uani 1 1 d . . .
H143 H -0.5738 0.2901 -0.0361 0.092 Uiso 1 1 calc R . .
C144 C -0.5987(4) 0.3646(4) 0.0187(2) 0.066 Uani 1 1 d . . .
C145 C -0.6555(4) 0.4330(4) -0.0156(2) 0.067 Uani 1 1 d . . .
C146 C -0.6393(4) 0.4422(4) -0.0599(3) 0.070 Uani 1 1 d . . .
H146 H -0.6390 0.4086 -0.0914 0.084 Uiso 1 1 calc R . .
C147 C -0.6241(4) 0.4997(4) -0.0568(3) 0.072 Uani 1 1 d . . .
H147 H -0.6127 0.5059 -0.0862 0.086 Uiso 1 1 calc R . .
C148 C -0.6251(4) 0.5498(4) -0.0106(3) 0.073 Uani 1 1 d . . .
H148 H -0.6134 0.5904 -0.0069 0.088 Uiso 1 1 calc R . .
C149 C -0.6452(4) 0.5344(4) 0.0299(2) 0.071 Uani 1 1 d . . .
H149 H -0.6492 0.5667 0.0612 0.085 Uiso 1 1 calc R . .
C150 C -0.7362(4) 0.3301(4) -0.0547(2) 0.063 Uani 1 1 d . . .
C151 C -0.8716(5) 0.3099(4) -0.1061(2) 0.065 Uani 1 1 d . . .
C152 C -0.8038(5) 0.2360(4) -0.1018(3) 0.077 Uani 1 1 d . . .
C153 C -0.9422(5) 0.3888(4) -0.1153(3) 0.078 Uani 1 1 d . . .
H15A H -0.9709 0.3895 -0.1495 0.093 Uiso 1 1 calc R . .
H15B H -0.8803 0.4097 -0.1051 0.093 Uiso 1 1 calc R . .
C154 C -0.9862(5) 0.4263(4) -0.0726(2) 0.072 Uani 1 1 d . . .
H15C H -1.0483 0.4059 -0.0826 0.086 Uiso 1 1 calc R . .
H15D H -0.9574 0.4264 -0.0381 0.086 Uiso 1 1 calc R . .
C155 C -0.9824(4) 0.4897(4) -0.0656(3) 0.071 Uani 1 1 d . . .
H15E H -1.0257 0.5061 -0.0462 0.085 Uiso 1 1 calc R . .
H15F H -1.0001 0.4898 -0.1012 0.085 Uiso 1 1 calc R . .
C156 C -0.8933(4) 0.5318(4) -0.0358(3) 0.078 Uani 1 1 d . . .
H15G H -0.8758 0.5322 0.0001 0.093 Uiso 1 1 calc R . .
H15H H -0.8497 0.5153 -0.0549 0.093 Uiso 1 1 calc R . .
C157 C -0.8905(5) 0.5966(4) -0.0296(3) 0.082 Uani 1 1 d . . .
H15I H -0.9089 0.5957 -0.0655 0.098 Uiso 1 1 calc R . .
H15J H -0.9344 0.6127 -0.0105 0.098 Uiso 1 1 calc R . .
C158 C -0.8050(6) 0.6402(5) -0.0010(3) 0.104 Uani 1 1 d . . .
H15K H -0.7609 0.6248 -0.0201 0.124 Uiso 1 1 calc R . .
H15L H -0.7861 0.6415 0.0351 0.124 Uiso 1 1 calc R . .
C159 C -0.8065(7) 0.7049(5) 0.0043(4) 0.112 Uani 1 1 d . . .
H15M H -0.8327 0.7030 -0.0313 0.135 Uiso 1 1 calc R . .
H15N H -0.8449 0.7222 0.0274 0.135 Uiso 1 1 calc R . .
C160 C -0.7175(8) 0.7473(6) 0.0272(5) 0.135 Uiso 1 1 d . . .
H16C H -0.6869 0.7446 0.0597 0.202 Uiso 1 1 calc R . .
H16D H -0.7249 0.7891 0.0356 0.202 Uiso 1 1 calc R . .
H16E H -0.6830 0.7357 0.0011 0.202 Uiso 1 1 calc R . .
C161 C -1.0252(5) 0.2826(5) -0.1587(3) 0.089 Uani 1 1 d . . .
H16F H -1.0098 0.2465 -0.1841 0.107 Uiso 1 1 calc R . .
H16G H -1.0612 0.3003 -0.1796 0.107 Uiso 1 1 calc R . .
C162 C -1.0776(6) 0.2634(5) -0.1275(4) 0.103 Uani 1 1 d . . .
H16H H -1.0982 0.2979 -0.1037 0.124 Uiso 1 1 calc R . .
H16I H -1.0433 0.2456 -0.1060 0.124 Uiso 1 1 calc R . .
C163 C -1.1557(10) 0.2148(7) -0.1720(6) 0.162 Uiso 1 1 d . . .
H16J H -1.1824 0.2325 -0.1961 0.195 Uiso 1 1 calc R . .
H16K H -1.1329 0.1799 -0.1933 0.195 Uiso 1 1 calc R . .
C164 C -1.2158(13) 0.1955(10) -0.1542(8) 0.216 Uiso 1 1 d . . .
H16L H -1.2360 0.2313 -0.1320 0.259 Uiso 1 1 calc R . .
H16M H -1.1878 0.1781 -0.1303 0.259 Uiso 1 1 calc R . .
C165 C -1.3016(11) 0.1460(8) -0.1956(7) 0.168 Uiso 1 1 d . . .
H16N H -1.3456 0.1424 -0.1762 0.201 Uiso 1 1 calc R . .
H16O H -1.3272 0.1605 -0.2224 0.201 Uiso 1 1 calc R . .
C166 C -1.2849(14) 0.0912(11) -0.2207(9) 0.204 Uiso 1 1 d . . .
C167 C -1.377(3) 0.046(2) -0.263(2) 0.252 Uiso 0.50 1 d P . .
H16P H -1.4209 0.0388 -0.2447 0.303 Uiso 0.50 1 calc PR . .
H16Q H -1.4028 0.0625 -0.2886 0.303 Uiso 0.50 1 calc PR . .
C267 C -1.247(3) 0.080(2) -0.2583(19) 0.252 Uiso 0.50 1 d P . .
H1 H -1.2059 0.0536 -0.2545 0.303 Uiso 0.50 1 calc PR . .
H2 H -1.2128 0.1186 -0.2539 0.303 Uiso 0.50 1 calc PR . .
C168 C -1.356(3) 0.009(2) -0.2810(19) 0.252 Uiso 0.50 1 d P . .
H13 H -1.3414 0.0098 -0.3129 0.378 Uiso 0.50 1 calc PR . .
H14 H -1.4026 -0.0263 -0.2914 0.378 Uiso 0.50 1 calc PR . .
H16T H -1.3045 0.0076 -0.2568 0.378 Uiso 0.50 1 calc PR . .
C268 C -1.315(3) 0.046(2) -0.3213(19) 0.252 Uiso 0.50 1 d P . .
H26C H -1.3159 0.0020 -0.3362 0.378 Uiso 0.50 1 calc PR . .
H26D H -1.2946 0.0633 -0.3437 0.378 Uiso 0.50 1 calc PR . .
H26E H -1.3749 0.0518 -0.3203 0.378 Uiso 0.50 1 calc PR . .
C169 C -0.8760(6) 0.1295(5) -0.1626(3) 0.096 Uani 1 1 d . . .
H16R H -0.8533 0.0942 -0.1834 0.115 Uiso 1 1 calc R . .
H16S H -0.9017 0.1472 -0.1869 0.115 Uiso 1 1 calc R . .
C170 C -0.9471(6) 0.1080(6) -0.1415(4) 0.113 Uani 1 1 d . . .
H17C H -0.9715 0.1428 -0.1217 0.136 Uiso 1 1 calc R . .
H17D H -0.9214 0.0912 -0.1164 0.136 Uiso 1 1 calc R . .
C171 C -1.0223(7) 0.0582(6) -0.1878(5) 0.128 Uani 1 1 d . . .
C172 C -1.0797(15) 0.0312(11) -0.1677(9) 0.114 Uiso 0.50 1 d P . .
H17I H -1.0484 0.0107 -0.1476 0.137 Uiso 0.50 1 calc PR . .
H17J H -1.1050 0.0622 -0.1435 0.137 Uiso 0.50 1 calc PR . .
C272 C -1.002(2) -0.0068(16) -0.2025(13) 0.176 Uiso 0.50 1 d P . .
H27E H -0.9480 -0.0056 -0.2142 0.211 Uiso 0.50 1 calc PR . .
H27F H -0.9869 -0.0107 -0.1684 0.211 Uiso 0.50 1 calc PR . .
C173 C -1.140(3) -0.008(2) -0.208(2) 0.250 Uiso 0.50 1 d P . .
H17K H -1.1145 -0.0307 -0.2369 0.300 Uiso 0.50 1 calc PR . .
H17L H -1.1819 0.0135 -0.2219 0.300 Uiso 0.50 1 calc PR . .
C273 C -1.064(2) -0.0684(15) -0.2432(12) 0.164 Uiso 0.50 1 d P . .
H27C H -1.0707 -0.0702 -0.2794 0.197 Uiso 0.50 1 calc PR . .
H27D H -1.1224 -0.0690 -0.2362 0.197 Uiso 0.50 1 calc PR . .
C174 C -1.190(3) -0.053(2) -0.189(2) 0.250 Uiso 0.50 1 d P . .
H17M H -1.2342 -0.0334 -0.1719 0.300 Uiso 0.50 1 calc PR . .
H17N H -1.2223 -0.0903 -0.2208 0.300 Uiso 0.50 1 calc PR . .
C274 C -1.032(3) -0.1288(19) -0.2425(16) 0.207 Uiso 0.50 1 d P . .
H27G H -0.9678 -0.1237 -0.2379 0.248 Uiso 0.50 1 calc PR . .
H27H H -1.0453 -0.1363 -0.2125 0.248 Uiso 0.50 1 calc PR . .
C175 C -1.135(3) -0.068(2) -0.154(2) 0.250 Uiso 0.50 1 d P . .
H17O H -1.1668 -0.0724 -0.1283 0.300 Uiso 0.50 1 calc PR . .
H17P H -1.0847 -0.0336 -0.1332 0.300 Uiso 0.50 1 calc PR . .
C275 C -1.081(3) -0.184(2) -0.297(2) 0.268 Uiso 0.50 1 d P . .
H27I H -1.0522 -0.1832 -0.3244 0.321 Uiso 0.50 1 calc PR . .
H27J H -1.1421 -0.1791 -0.3075 0.321 Uiso 0.50 1 calc PR . .
C176 C -1.093(3) -0.132(2) -0.1771(18) 0.250 Uiso 0.50 1 d P . .
H17Q H -1.1410 -0.1671 -0.1970 0.375 Uiso 0.50 1 calc PR . .
H17R H -1.0564 -0.1362 -0.1472 0.375 Uiso 0.50 1 calc PR . .
H17S H -1.0575 -0.1278 -0.2007 0.375 Uiso 0.50 1 calc PR . .
C276 C -1.084(2) -0.2513(15) -0.2940(13) 0.174 Uiso 0.50 1 d P . .
H27K H -1.0246 -0.2536 -0.2777 0.262 Uiso 0.50 1 calc PR . .
H27L H -1.1049 -0.2838 -0.3301 0.262 Uiso 0.50 1 calc PR . .
H27M H -1.1229 -0.2559 -0.2726 0.262 Uiso 0.50 1 calc PR . .
C177 C -0.7189(6) 0.1550(5) -0.1104(4) 0.098 Uani 1 1 d . . .
H7 H -0.7312 0.1134 -0.1125 0.118 Uiso 1 1 calc R . .
H8 H -0.6827 0.1820 -0.0740 0.118 Uiso 1 1 calc R . .
C178 C -0.6680(6) 0.1553(6) -0.1496(4) 0.123 Uani 1 1 d . . .
H17E H -0.6606 0.1959 -0.1501 0.148 Uiso 1 1 calc R . .
H17F H -0.7017 0.1252 -0.1856 0.148 Uiso 1 1 calc R . .
C179 C -0.5743(8) 0.1399(6) -0.1356(6) 0.137 Uani 1 1 d . . .
H17G H -0.5364 0.1539 -0.1543 0.164 Uiso 1 1 calc R . .
H17H H -0.5471 0.1623 -0.0969 0.164 Uiso 1 1 calc R . .
C180 C -0.5787(9) 0.0799(7) -0.1497(6) 0.155 Uiso 1 1 d . . .
H18C H -0.6074 0.0583 -0.1884 0.186 Uiso 1 1 calc R . .
H18D H -0.6174 0.0668 -0.1311 0.186 Uiso 1 1 calc R . .
C181 C -0.4858(10) 0.0568(8) -0.1380(6) 0.159 Uiso 1 1 d . . .
H18E H -0.4433 0.0727 -0.1531 0.191 Uiso 1 1 calc R . .
H18F H -0.4601 0.0724 -0.0991 0.191 Uiso 1 1 calc R . .
C182 C -0.5035(13) -0.0087(10) -0.1619(8) 0.209 Uiso 1 1 d . . .
H18G H -0.5177 -0.0235 -0.2011 0.250 Uiso 1 1 calc R . .
H18H H -0.5553 -0.0241 -0.1529 0.250 Uiso 1 1 calc R . .
C183 C -0.4187(15) -0.0371(12) -0.1419(9) 0.221 Uiso 1 1 d . . .
C184 C -0.412(3) -0.103(2) -0.1672(18) 0.250 Uiso 0.50 1 d P . .
H18I H -0.4174 -0.1156 -0.2053 0.375 Uiso 0.50 1 calc PR . .
H18J H -0.4591 -0.1284 -0.1626 0.375 Uiso 0.50 1 calc PR . .
H18K H -0.3552 -0.1082 -0.1502 0.375 Uiso 0.50 1 calc PR . .
C284 C -0.364(3) 0.028(2) -0.1091(18) 0.250 Uiso 0.50 1 d P . .
H28C H -0.3404 0.0348 -0.0722 0.375 Uiso 0.50 1 calc PR . .
H28D H -0.4013 0.0575 -0.1101 0.375 Uiso 0.50 1 calc PR . .
H28E H -0.3155 0.0344 -0.1244 0.375 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
S S 0.1246 0.1234 '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
N1 Co1 N2 96.0(3) . .
N1 Co1 N6 89.2(2) . .
N2 Co1 N6 90.0(2) . .
N1 Co1 N3 90.7(2) . .
N2 Co1 N3 89.0(2) . .
N6 Co1 N3 179.0(3) . .
N1 Co1 N4 171.6(2) . .
N2 Co1 N4 88.2(2) . .
N6 Co1 N4 98.1(2) . .
N3 Co1 N4 82.0(2) . .
N1 Co1 N5 88.5(3) . .
N2 Co1 N5 171.4(2) . .
N6 Co1 N5 82.8(2) . .
N3 Co1 N5 98.2(2) . .
N4 Co1 N5 88.2(2) . .
C1 N1 Co1 168.1(7) . .
N1 C1 S1 178.8(10) . .
N19 Co2 N20 97.8(3) . .
N19 Co2 N22 166.4(2) . .
N20 Co2 N22 90.7(2) . .
N19 Co2 N24 89.6(2) . .
N20 Co2 N24 89.9(2) . .
N22 Co2 N24 101.1(2) . .
N19 Co2 N21 87.1(2) . .
N20 Co2 N21 87.9(2) . .
N22 Co2 N21 82.6(2) . .
N24 Co2 N21 175.8(3) . .
N19 Co2 N23 87.8(2) . .
N20 Co2 N23 169.3(2) . .
N22 Co2 N23 85.6(2) . .
N24 Co2 N23 81.0(2) . .
N21 Co2 N23 101.5(2) . .
C2 N2 Co1 158.1(7) . .
N2 C2 S2 178.8(9) . .
C7 N3 C3 119.1(7) . .
C7 N3 Co1 124.4(6) . .
C3 N3 Co1 116.2(5) . .
N3 C3 C4 121.6(8) . .
C8 N4 C12 115.4(6) . .
C8 N4 Co1 123.0(4) . .
C12 N4 Co1 121.5(5) . .
C3 C4 C5 117.8(9) . .
C48 N5 C52 117.0(7) . .
C48 N5 Co1 119.5(6) . .
C52 N5 Co1 123.4(5) . .
C6 C5 C4 119.9(7) . .
C57 N6 C53 119.5(6) . .
C57 N6 Co1 118.4(6) . .
C53 N6 Co1 121.7(5) . .
C5 C6 C7 117.7(8) . .
C13 N7 C8 121.4(7) . .
C13 N7 C7 119.9(6) . .
C8 N7 C7 118.6(7) . .
N3 C7 C6 123.8(8) . .
N3 C7 N7 115.8(6) . .
C6 C7 N7 120.3(7) . .
C13 N8 C14 112.5(8) . .
N4 C8 C9 123.4(6) . .
N4 C8 N7 115.9(6) . .
C9 C8 N7 120.5(6) . .
C15 N9 C13 112.2(7) . .
C8 C9 C10 118.6(7) . .
C15 N10 C14 112.2(7) . .
C11 C10 C9 119.2(7) . .
C14 N11 C24 121.4(7) . .
C14 N11 C16 119.8(9) . .
C24 N11 C16 118.8(8) . .
C10 C11 C12 118.4(7) . .
C15 N12 C40 120.6(8) . .
C15 N12 C32 121.3(7) . .
C40 N12 C32 117.9(8) . .
N4 C12 C11 124.9(7) . .
C58 N13 C52 123.6(7) . .
C58 N13 C53 116.7(6) . .
C52 N13 C53 118.4(6) . .
N8 C13 N9 128.6(8) . .
N8 C13 N7 116.4(8) . .
N9 C13 N7 114.9(6) . .
C58 N14 C59 115.7(7) . .
N8 C14 N10 126.6(7) . .
N8 C14 N11 116.1(9) . .
N10 C14 N11 117.3(8) . .
C58 N15 C60 113.0(7) . .
N9 C15 N10 127.7(9) . .
N9 C15 N12 116.5(7) . .
N10 C15 N12 115.8(8) . .
C60 N16 C59 115.0(7) . .
C17 C16 N11 109.9(11) . .
C59 N17 C69 120.4(7) . .
C59 N17 C61 118.2(7) . .
C69 N17 C61 118.4(8) . .
C16 C17 C18 124.0(16) . .
C60 N18 C77 120.1(7) . .
C60 N18 C85 120.9(7) . .
C77 N18 C85 118.7(6) . .
C19 C18 C17 89.1(16) . .
C93 N19 Co2 161.0(6) . .
C18 C19 C20 120.1(16) . .
C94 N20 Co2 158.5(5) . .
C21 C20 C19 110.9(15) . .
C99 N21 C95 117.4(6) . .
C99 N21 Co2 123.1(5) . .
C95 N21 Co2 119.3(6) . .
C22 C21 C20 106.9(16) . .
C100 N22 C104 117.2(7) . .
C100 N22 Co2 124.0(5) . .
C104 N22 Co2 118.8(5) . .
C23 C22 C21 107.8(16) . .
C144 N23 C140 118.4(6) . .
C144 N23 Co2 124.4(4) . .
C140 N23 Co2 117.2(5) . .
C149 N24 C145 118.6(6) . .
C149 N24 Co2 116.5(4) . .
C145 N24 Co2 123.0(6) . .
N11 C24 C25 114.0(6) . .
C105 N25 C100 123.2(6) . .
C105 N25 C99 118.5(6) . .
C100 N25 C99 118.3(6) . .
C24 C25 C26 111.6(6) . .
C105 N26 C106 112.3(7) . .
C25 C26 C27 115.8(7) . .
C105 N27 C107 113.9(7) . .
C28 C27 C26 112.9(7) . .
C106 N28 C107 115.0(7) . .
C27 C28 C29 113.1(8) . .
C106 N29 C116 122.1(6) . .
C106 N29 C108 121.1(7) . .
C116 N29 C108 116.7(6) . .
C30 C29 C28 111.1(8) . .
C107 N30 C124 121.2(8) . .
C107 N30 C132 118.1(8) . .
C124 N30 C132 120.7(9) . .
C31 C30 C29 112.8(9) . .
C145 N31 C150 119.6(6) . .
C145 N31 C144 116.3(6) . .
C150 N31 C144 123.7(7) . .
C150 N32 C152 112.3(6) . .
N12 C32 C33 114.3(7) . .
C152 N33 C151 113.1(7) . .
C34 C33 C32 114.2(7) . .
C151 N34 C150 113.7(7) . .
C33 C34 C35 115.0(7) . .
C152 N35 C169 120.9(7) . .
C152 N35 C177 119.9(8) . .
C169 N35 C177 116.2(8) . .
C34 C35 C36 117.0(8) . .
C151 N36 C153 121.3(7) . .
C151 N36 C161 120.8(7) . .
C153 N36 C161 117.6(6) . .
C37 C36 C35 116.2(9) . .
C36 C37 C38 115.5(10) . .
C37 C38 C39 114.4(11) . .
N12 C40 C41 113.4(6) . .
C42 C41 C40 113.4(6) . .
C41 C42 C43 114.0(8) . .
C44 C43 C42 120.6(13) . .
C43 C44 C45 111.5(15) . .
C44 C45 C46 107.7(16) . .
C45 C46 C47 107.0(17) . .
N5 C48 C49 125.8(8) . .
C48 C49 C50 116.3(7) . .
C51 C50 C49 119.8(8) . .
C50 C51 C52 119.1(8) . .
N5 C52 C51 121.9(6) . .
N5 C52 N13 115.9(7) . .
C51 C52 N13 122.2(7) . .
N6 C53 C54 122.2(8) . .
N6 C53 N13 118.1(6) . .
C54 C53 N13 119.6(8) . .
C53 C54 C55 117.9(8) . .
C56 C55 C54 119.8(7) . .
C55 C56 C57 120.5(9) . .
N6 C57 C56 120.1(9) . .
N14 C58 N15 126.4(8) . .
N14 C58 N13 118.9(7) . .
N15 C58 N13 114.7(8) . .
N17 C59 N16 119.3(8) . .
N17 C59 N14 118.5(7) . .
N16 C59 N14 122.3(8) . .
N16 C60 N15 127.0(7) . .
N16 C60 N18 116.0(7) . .
N15 C60 N18 117.0(8) . .
N17 C61 C62 110.8(5) . .
C63 C62 C61 112.7(6) . .
C62 C63 C64 109.5(7) . .
C65 C64 C63 113.8(8) . .
C64 C65 C66 115.3(8) . .
C67 C66 C65 114.0(10) . .
C66 C67 C68 116.2(11) . .
N17 C69 C70 114.0(6) . .
C71 C70 C69 110.7(6) . .
C72 C71 C70 114.8(7) . .
C73 C72 C71 114.1(7) . .
C72 C73 C74 115.1(7) . .
C75 C74 C73 113.2(8) . .
C74 C75 C76 112.0(9) . .
N18 C77 C78 113.7(6) . .
C77 C78 C79 110.1(6) . .
C80 C79 C78 112.6(6) . .
C81 C80 C79 111.7(6) . .
C80 C81 C82 114.4(7) . .
C83 C82 C81 114.0(9) . .
C82 C83 C84 112.2(10) . .
N18 C85 C86 114.2(6) . .
C85 C86 C87 113.1(6) . .
C88 C87 C86 114.6(7) . .
C87 C88 C89 115.2(7) . .
C90 C89 C88 114.9(8) . .
C91 C90 C89 117.1(9) . .
C90 C91 C92 113.3(13) . .
N19 C93 S3 178.9(8) . .
N20 C94 S4 177.6(8) . .
N21 C95 C96 122.9(9) . .
C95 C96 C97 119.3(8) . .
C98 C97 C96 120.0(6) . .
C97 C98 C99 117.4(9) . .
N21 C99 C98 123.0(8) . .
N21 C99 N25 117.6(6) . .
C98 C99 N25 119.3(8) . .
N22 C100 C101 121.4(7) . .
N22 C100 N25 116.7(7) . .
C101 C100 N25 121.8(8) . .
C100 C101 C102 121.1(9) . .
C101 C102 C103 118.2(9) . .
C104 C103 C102 118.0(7) . .
C103 C104 N22 123.9(8) . .
N27 C105 N26 129.7(8) . .
N27 C105 N25 114.8(7) . .
N26 C105 N25 115.4(7) . .
N28 C106 N26 126.2(7) . .
N28 C106 N29 117.3(7) . .
N26 C106 N29 116.5(7) . .
N30 C107 N28 117.8(8) . .
N30 C107 N27 119.2(7) . .
N28 C107 N27 122.9(8) . .
C109 C108 N29 112.7(6) . .
C108 C109 C110 108.3(7) . .
C111 C110 C109 116.3(10) . .
C110 C111 C112 117.4(14) . .
C111 C112 C113 109.6(11) . .
C114 C113 C112 108.6(9) . .
C113 C114 C115 110.7(9) . .
N29 C116 C117 111.9(5) . .
C118 C117 C116 115.2(5) . .
C117 C118 C119 116.9(6) . .
C118 C119 C120 112.0(6) . .
C121 C120 C119 115.2(6) . .
C120 C121 C122 109.9(6) . .
C121 C122 C123 113.7(7) . .
N30 C124 C125 113.1(10) . .
C126 C125 C124 114.2(12) . .
C127 C126 C125 119.8(14) . .
C126 C127 C128 120.7(13) . .
C129 C128 C127 110.3(12) . .
C128 C129 C130 114.1(13) . .
C129 C130 C131 104.0(13) . .
N30 C132 C133 111.8(9) . .
C134 C133 C132 114.5(12) . .
C133 C134 C135 111.9(14) . .
C134 C135 C136 109.3(15) . .
C137 C136 C135 100.8(15) . .
C136 C137 C138 105.2(15) . .
C139 C138 C137 109.4(17) . .
N23 C140 C141 122.0(7) . .
C142 C141 C140 118.8(7) . .
C141 C142 C143 118.5(8) . .
C144 C143 C142 119.6(7) . .
N23 C144 C143 122.5(6) . .
N23 C144 N31 115.7(6) . .
C143 C144 N31 121.8(6) . .
N24 C145 N31 118.5(6) . .
N24 C145 C146 120.8(8) . .
N31 C145 C146 120.7(6) . .
C147 C146 C145 119.4(7) . .
C146 C147 C148 121.0(7) . .
C147 C148 C149 114.1(8) . .
N24 C149 C148 125.9(7) . .
N32 C150 N34 127.8(7) . .
N32 C150 N31 118.8(6) . .
N34 C150 N31 113.4(7) . .
N34 C151 N33 125.4(6) . .
N34 C151 N36 118.1(8) . .
N33 C151 N36 116.5(7) . .
N32 C152 N33 127.1(9) . .
N32 C152 N35 116.8(7) . .
N33 C152 N35 116.0(8) . .
N36 C153 C154 117.2(6) . .
C155 C154 C153 114.4(6) . .
C154 C155 C156 115.0(6) . .
C157 C156 C155 114.2(6) . .
C158 C157 C156 116.9(7) . .
C157 C158 C159 114.5(8) . .
C160 C159 C158 114.5(9) . .
N36 C161 C162 112.1(6) . .
C161 C162 C163 102.4(8) . .
C164 C163 C162 113.9(15) . .
C163 C164 C165 119.6(17) . .
C166 C165 C164 113.2(17) . .
C267 C166 C165 122(3) . .
C267 C166 C167 91(3) . .
C165 C166 C167 108(2) . .
C168 C167 C166 101(5) . .
C166 C267 C268 116(4) . .
N35 C169 C170 112.6(7) . .
C169 C170 C171 111.2(8) . .
C172 C171 C272 76.4(17) . .
C172 C171 C170 110.8(13) . .
C272 C171 C170 111.9(15) . .
C173 C172 C171 107(3) . .
C273 C272 C171 127(3) . .
C172 C173 C174 108(4) . .
C272 C273 C274 116(3) . .
C175 C174 C173 114(5) . .
C275 C274 C273 108(3) . .
C174 C175 C176 120(4) . .
C274 C275 C276 113(4) . .
N35 C177 C178 113.0(8) . .
C177 C178 C179 112.4(9) . .
C180 C179 C178 112.3(12) . .
C179 C180 C181 117.9(13) . .
C182 C181 C180 109.0(15) . .
C181 C182 C183 112.9(18) . .
C184 C183 C284 143(3) . .
C184 C183 C182 125(3) . .
C284 C183 C182 89(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.058(7) .
Co1 N2 2.076(8) .
Co1 N6 2.144(5) .
Co1 N3 2.155(6) .
Co1 N4 2.163(6) .
Co1 N5 2.179(7) .
S1 C1 1.628(8) .
N1 C1 1.169(9) .
Co2 N19 2.044(7) .
Co2 N20 2.047(6) .
Co2 N22 2.152(7) .
Co2 N24 2.157(6) .
Co2 N21 2.161(5) .
Co2 N23 2.205(6) .
S2 C2 1.634(8) .
N2 C2 1.146(9) .
S3 C93 1.601(8) .
N3 C7 1.310(9) .
N3 C3 1.351(10) .
C3 C4 1.387(10) .
S4 C94 1.645(8) .
N4 C8 1.346(9) .
N4 C12 1.347(8) .
C4 C5 1.411(12) .
N5 C48 1.337(8) .
N5 C52 1.345(10) .
C5 C6 1.366(12) .
N6 C57 1.342(10) .
N6 C53 1.366(10) .
C6 C7 1.386(10) .
N7 C13 1.393(10) .
N7 C8 1.418(8) .
N7 C7 1.438(10) .
N8 C13 1.329(9) .
N8 C14 1.340(11) .
C8 C9 1.368(10) .
N9 C15 1.325(10) .
N9 C13 1.331(10) .
C9 C10 1.392(10) .
N10 C15 1.349(10) .
N10 C14 1.353(11) .
C10 C11 1.353(11) .
N11 C14 1.360(10) .
N11 C24 1.458(12) .
N11 C16 1.477(13) .
C11 C12 1.361(10) .
N12 C15 1.391(11) .
N12 C40 1.453(10) .
N12 C32 1.467(11) .
N13 C58 1.400(10) .
N13 C52 1.409(8) .
N13 C53 1.413(10) .
N14 C58 1.322(10) .
N14 C59 1.378(10) .
N15 C58 1.343(9) .
N15 C60 1.347(9) .
N16 C60 1.336(10) .
N16 C59 1.357(9) .
C16 C17 1.44(2) .
N17 C59 1.327(10) .
N17 C69 1.427(10) .
N17 C61 1.461(9) .
C17 C18 1.69(3) .
N18 C60 1.371(9) .
N18 C77 1.444(9) .
N18 C85 1.465(10) .
C18 C19 1.50(2) .
N19 C93 1.185(9) .
C19 C20 1.70(2) .
N20 C94 1.161(9) .
C20 C21 1.61(2) .
N21 C99 1.334(10) .
N21 C95 1.359(9) .
C21 C22 1.57(2) .
N22 C100 1.346(10) .
N22 C104 1.364(8) .
C22 C23 1.56(2) .
N23 C144 1.319(9) .
N23 C140 1.339(8) .
N24 C149 1.317(10) .
N24 C145 1.329(9) .
C24 C25 1.487(12) .
N25 C105 1.387(10) .
N25 C100 1.407(8) .
N25 C99 1.431(10) .
C25 C26 1.530(13) .
N26 C105 1.322(9) .
N26 C106 1.339(9) .
C26 C27 1.531(13) .
N27 C105 1.296(10) .
N27 C107 1.367(10) .
C27 C28 1.497(13) .
N28 C106 1.335(10) .
N28 C107 1.358(9) .
C28 C29 1.552(15) .
N29 C106 1.345(9) .
N29 C116 1.461(10) .
N29 C108 1.474(9) .
C29 C30 1.509(13) .
N30 C107 1.331(11) .
N30 C124 1.424(12) .
N30 C132 1.450(12) .
C30 C31 1.499(15) .
N31 C145 1.387(10) .
N31 C150 1.389(9) .
N31 C144 1.441(8) .
N32 C150 1.291(9) .
N32 C152 1.329(10) .
C32 C33 1.525(11) .
N33 C152 1.337(9) .
N33 C151 1.337(10) .
C33 C34 1.463(12) .
N34 C151 1.313(9) .
N34 C150 1.347(9) .
C34 C35 1.522(11) .
N35 C152 1.377(11) .
N35 C169 1.468(11) .
N35 C177 1.486(10) .
C35 C36 1.558(14) .
N36 C151 1.350(9) .
N36 C153 1.412(10) .
N36 C161 1.481(10) .
C36 C37 1.455(13) .
C37 C38 1.481(17) .
C38 C39 1.603(17) .
C40 C41 1.527(9) .
C41 C42 1.513(11) .
C42 C43 1.540(12) .
C43 C44 1.357(17) .
C44 C45 1.55(2) .
C45 C46 1.62(2) .
C46 C47 1.63(2) .
C48 C49 1.365(11) .
C49 C50 1.396(11) .
C50 C51 1.380(9) .
C51 C52 1.389(11) .
C53 C54 1.376(9) .
C54 C55 1.401(11) .
C55 C56 1.353(12) .
C56 C57 1.401(10) .
C61 C62 1.554(9) .
C62 C63 1.534(10) .
C63 C64 1.588(12) .
C64 C65 1.430(12) .
C65 C66 1.508(12) .
C66 C67 1.470(16) .
C67 C68 1.472(15) .
C69 C70 1.536(10) .
C70 C71 1.524(11) .
C71 C72 1.517(11) .
C72 C73 1.486(12) .
C73 C74 1.532(12) .
C74 C75 1.513(14) .
C75 C76 1.559(15) .
C77 C78 1.535(9) .
C78 C79 1.542(11) .
C79 C80 1.529(9) .
C80 C81 1.513(12) .
C81 C82 1.544(11) .
C82 C83 1.502(14) .
C83 C84 1.570(14) .
C85 C86 1.507(9) .
C86 C87 1.523(12) .
C87 C88 1.505(11) .
C88 C89 1.516(12) .
C89 C90 1.480(12) .
C90 C91 1.454(14) .
C91 C92 1.486(19) .
C95 C96 1.372(9) .
C96 C97 1.376(12) .
C97 C98 1.375(12) .
C98 C99 1.422(9) .
C100 C101 1.358(11) .
C101 C102 1.376(11) .
C102 C103 1.392(12) .
C103 C104 1.354(11) .
C108 C109 1.474(13) .
C109 C110 1.663(14) .
C110 C111 1.419(17) .
C111 C112 1.480(17) .
C112 C113 1.560(15) .
C113 C114 1.528(14) .
C114 C115 1.530(15) .
C116 C117 1.546(11) .
C117 C118 1.488(10) .
C118 C119 1.518(9) .
C119 C120 1.557(11) .
C120 C121 1.504(10) .
C121 C122 1.542(12) .
C122 C123 1.544(11) .
C124 C125 1.553(16) .
C125 C126 1.478(18) .
C126 C127 1.403(19) .
C127 C128 1.584(18) .
C128 C129 1.441(19) .
C129 C130 1.530(18) .
C130 C131 1.59(2) .
C132 C133 1.541(13) .
C133 C134 1.485(15) .
C134 C135 1.551(17) .
C135 C136 1.621(17) .
C136 C137 1.515(18) .
C137 C138 1.548(18) .
C138 C139 1.539(18) .
C140 C141 1.394(11) .
C141 C142 1.363(11) .
C142 C143 1.378(10) .
C143 C144 1.370(10) .
C145 C146 1.421(10) .
C146 C147 1.364(11) .
C147 C148 1.405(11) .
C148 C149 1.416(10) .
C153 C154 1.552(9) .
C154 C155 1.474(11) .
C155 C156 1.522(11) .
C156 C157 1.518(12) .
C157 C158 1.488(12) .
C158 C159 1.531(14) .
C159 C160 1.516(15) .
C161 C162 1.493(12) .
C162 C163 1.560(16) .
C163 C164 1.29(2) .
C164 C165 1.61(2) .
C165 C166 1.33(2) .
C166 C267 1.27(4) .
C166 C167 1.65(5) .
C167 C168 0.97(5) .
C267 C268 1.71(6) .
C169 C170 1.515(14) .
C170 C171 1.564(15) .
C171 C172 1.40(2) .
C171 C272 1.56(3) .
C172 C173 1.29(5) .
C272 C273 1.56(4) .
C173 C174 1.61(6) .
C273 C274 1.62(4) .
C174 C175 1.39(5) .
C274 C275 1.57(5) .
C175 C176 1.69(5) .
C275 C276 1.67(5) .
C177 C178 1.500(12) .
C178 C179 1.590(15) .
C179 C180 1.352(17) .
C180 C181 1.658(18) .
C181 C182 1.44(2) .
C182 C183 1.68(3) .
C183 C184 1.52(4) .
C183 C284 1.55(5) .
