#------------------------------------------------------------------------------
#$Date: 2020-06-02 01:45:28 +0300 (Tue, 02 Jun 2020) $
#$Revision: 252507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135038.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_4135038
loop_
_publ_author_name
'Ronson, Tanya K.'
'Wang, Yujia'
'Baldridge, Kim'
'Siegel, Jay S.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 An S₁₀-symmetric 5-fold Interlocked [2]Catenane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03349
_journal_year                    2020
_chemical_formula_moiety
'C230 H130 Co5 N30 S10, 3(C2 H3 N), 10(Cl O4)'
_chemical_formula_sum            'C236 H139 Cl10 Co5 N33 O40 S10'
_chemical_formula_weight         5046.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 98.5390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.80850(10)
_cell_length_b                   60.9472(10)
_cell_length_c                   36.1921(3)
_cell_measurement_reflns_used    30801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2426090209
_cell_measurement_theta_min      1.09703825407
_cell_volume                     27939.9(6)
_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            133938
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.208
_diffrn_reflns_theta_max         24.208
_diffrn_reflns_theta_min         1.279
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.979027237085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.062: AIMLESS, version 0.7.2 : 27/05/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             10284
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         24616
_refine_ls_number_restraints     4034
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3063
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11504
_reflns_number_total             24616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03349_si_006.cif
_cod_data_source_block           tkr135_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4135038
_shelx_shelxl_version_number     2016/6
_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   0.990
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.500000 0.44121(2) 0.750000 0.1284(4) Uani 1 2 d S T P . .
Co2 Co 0.59348(6) 0.56733(2) 0.48264(2) 0.1297(3) Uani 1 1 d . . . . .
Co3 Co 0.54976(9) 0.74882(2) 0.60537(3) 0.1756(5) Uani 1 1 d D . . . .
S1 S 0.21554(13) 0.54060(4) 0.78564(4) 0.1464(6) Uani 1 1 d D U . . .
N1 N 0.5657(3) 0.41743(9) 0.71441(11) 0.1376(17) Uani 1 1 d D U . . .
N2 N 0.6515(3) 0.43770(8) 0.77566(10) 0.1288(15) Uani 1 1 d D U . . .
N3 N 0.5267(3) 0.46743(8) 0.79194(10) 0.1278(15) Uani 1 1 d D U . . .
C1 C 0.5244(4) 0.40768(13) 0.68258(15) 0.158(3) Uani 1 1 d D U . . .
H1 H 0.454842 0.411545 0.671580 0.189 Uiso 1 1 calc R U . . .
C2 C 0.5787(5) 0.39215(13) 0.66489(17) 0.163(3) Uani 1 1 d D U . . .
H2 H 0.547000 0.386348 0.641533 0.195 Uiso 1 1 calc R U . . .
C3 C 0.6763(4) 0.38502(12) 0.68016(15) 0.152(2) Uani 1 1 d D U . . .
H3 H 0.711555 0.373822 0.668550 0.183 Uiso 1 1 calc R U . . .
C4 C 0.7231(4) 0.39484(11) 0.71378(13) 0.137(2) Uani 1 1 d D U . . .
C5 C 0.6656(4) 0.41079(10) 0.72919(12) 0.1345(19) Uani 1 1 d D U . . .
C6 C 0.7108(4) 0.42189(10) 0.76299(13) 0.1331(19) Uani 1 1 d D U . . .
C7 C 0.8129(4) 0.41651(11) 0.78045(13) 0.143(2) Uani 1 1 d D U . . .
C8 C 0.8694(4) 0.39967(12) 0.76440(15) 0.152(2) Uani 1 1 d D U . . .
H8 H 0.937890 0.395675 0.776324 0.182 Uiso 1 1 calc R U . . .
C9 C 0.8276(4) 0.38930(12) 0.73262(15) 0.148(2) Uani 1 1 d D U . . .
H9 H 0.867233 0.378224 0.722501 0.178 Uiso 1 1 calc R U . . .
C10 C 0.8500(4) 0.42908(12) 0.81236(15) 0.149(2) Uani 1 1 d D U . . .
H10 H 0.917929 0.426056 0.825842 0.179 Uiso 1 1 calc R U . . .
C11 C 0.7910(4) 0.44548(12) 0.82438(14) 0.143(2) Uani 1 1 d D U . . .
H11 H 0.818505 0.453938 0.845656 0.172 Uiso 1 1 calc R U . . .
C12 C 0.6899(4) 0.44986(10) 0.80544(12) 0.1347(19) Uani 1 1 d D U . . .
C13 C 0.6166(4) 0.46684(11) 0.81235(12) 0.1329(19) Uani 1 1 d D U . . .
H13 H 0.635047 0.477319 0.831650 0.159 Uiso 1 1 calc R U . . .
C14 C 0.4571(4) 0.48529(10) 0.79259(11) 0.1209(16) Uani 1 1 d D U . . .
C15 C 0.3477(4) 0.48129(11) 0.78662(12) 0.1305(18) Uani 1 1 d D U . . .
H15 H 0.322788 0.466600 0.784291 0.157 Uiso 1 1 calc R U . . .
C16 C 0.2769(4) 0.49813(11) 0.78414(14) 0.1303(18) Uani 1 1 d D U . . .
H16 H 0.203296 0.495154 0.780141 0.156 Uiso 1 1 calc R U . . .
C17 C 0.3129(4) 0.51968(10) 0.78747(13) 0.1303(17) Uani 1 1 d D U . . .
C18 C 0.4218(4) 0.52404(11) 0.79200(12) 0.1295(18) Uani 1 1 d D U . . .
H18 H 0.446853 0.538729 0.792833 0.155 Uiso 1 1 calc R U . . .
C19 C 0.4928(4) 0.50650(11) 0.79528(12) 0.1281(18) Uani 1 1 d D U . . .
H19 H 0.566568 0.509307 0.799409 0.154 Uiso 1 1 calc R U . . .
S2 S 0.28069(13) 0.54773(4) 0.63459(4) 0.1442(6) Uani 1 1 d D U . . .
N4 N 0.6676(3) 0.58586(8) 0.44040(10) 0.1283(15) Uani 1 1 d D U . . .
N5 N 0.7466(3) 0.55702(8) 0.49119(9) 0.1293(16) Uani 1 1 d D U . . .
N6 N 0.6133(3) 0.54925(9) 0.53534(9) 0.1303(16) Uani 1 1 d D U . . .
C21 C 0.6302(4) 0.60137(10) 0.41658(13) 0.1306(19) Uani 1 1 d D U . . .
H21 H 0.561539 0.606971 0.417718 0.157 Uiso 1 1 calc R U . . .
C22 C 0.6867(4) 0.60989(10) 0.38992(14) 0.1309(18) Uani 1 1 d D U . . .
H22 H 0.656123 0.620908 0.373159 0.157 Uiso 1 1 calc R U . . .
C23 C 0.7863(4) 0.60243(10) 0.38778(13) 0.1333(19) Uani 1 1 d D U . . .
H23 H 0.824978 0.608102 0.369444 0.160 Uiso 1 1 calc R U . . .
C24 C 0.8308(4) 0.58627(9) 0.41302(11) 0.1226(17) Uani 1 1 d D U . . .
C25 C 0.7682(4) 0.57862(10) 0.43870(12) 0.1252(18) Uani 1 1 d D U . . .
C26 C 0.8114(4) 0.56298(10) 0.46673(12) 0.1312(19) Uani 1 1 d D U . . .
C27 C 0.9141(4) 0.55466(11) 0.46800(12) 0.135(2) Uani 1 1 d D U . . .
C28 C 0.9745(4) 0.56189(11) 0.44025(13) 0.141(2) Uani 1 1 d D U . . .
H28 H 1.043105 0.556066 0.439806 0.169 Uiso 1 1 calc R U . . .
C29 C 0.9346(4) 0.57704(11) 0.41444(13) 0.138(2) Uani 1 1 d D U . . .
H29 H 0.977120 0.581738 0.396550 0.165 Uiso 1 1 calc R U . . .
C30 C 0.9478(4) 0.53975(12) 0.49743(13) 0.145(2) Uani 1 1 d D U . . .
H30 H 1.016633 0.533601 0.499747 0.174 Uiso 1 1 calc R U . . .
C31 C 0.8826(4) 0.53412(12) 0.52250(14) 0.148(2) Uani 1 1 d D U . . .
H31 H 0.905821 0.524086 0.542084 0.178 Uiso 1 1 calc R U . . .
C32 C 0.7819(4) 0.54315(10) 0.51925(12) 0.1307(19) Uani 1 1 d D U . . .
C33 C 0.7047(4) 0.54048(12) 0.54448(13) 0.138(2) Uani 1 1 d D U . . .
H33 H 0.721239 0.532479 0.567113 0.166 Uiso 1 1 calc R U . . .
C34 C 0.5376(4) 0.54885(11) 0.56008(11) 0.1280(19) Uani 1 1 d D U . . .
C35 C 0.5663(4) 0.55056(12) 0.59875(11) 0.138(2) Uani 1 1 d D U . . .
H35 H 0.638615 0.551164 0.609385 0.166 Uiso 1 1 calc R U . . .
C36 C 0.4883(4) 0.55136(11) 0.62145(12) 0.139(2) Uani 1 1 d D U . . .
H36 H 0.507945 0.552952 0.647670 0.167 Uiso 1 1 calc R U . . .
C37 C 0.3825(4) 0.54989(11) 0.60686(12) 0.1292(19) Uani 1 1 d D U . . .
C38 C 0.3538(4) 0.54825(11) 0.56808(11) 0.1285(19) Uani 1 1 d D U . . .
H38 H 0.281520 0.547354 0.557456 0.154 Uiso 1 1 calc R U . . .
C39 C 0.4317(4) 0.54795(11) 0.54542(12) 0.132(2) Uani 1 1 d D U . . .
H39 H 0.411867 0.547100 0.519105 0.158 Uiso 1 1 calc R U . . .
S3 S 0.31777(14) 0.63763(4) 0.59846(4) 0.1465(6) Uani 1 1 d D U . . .
N7 N 0.5727(5) 0.78030(11) 0.6307(2) 0.154(2) Uani 0.723(5) 1 d D U P A 1
N8 N 0.7036(5) 0.74957(10) 0.6155(2) 0.145(2) Uani 0.723(5) 1 d D U P A 1
N9 N 0.6027(5) 0.71447(9) 0.60092(13) 0.1496(18) Uani 1 1 d D U . . .
C41 C 0.5089(7) 0.79576(14) 0.6413(3) 0.166(3) Uani 0.723(5) 1 d D U P A 1
H41 H 0.436741 0.792110 0.641139 0.199 Uiso 0.723(5) 1 calc R U P A 1
C42 C 0.5415(7) 0.81679(15) 0.6524(3) 0.174(3) Uani 0.723(5) 1 d D U P A 1
H42 H 0.491818 0.827012 0.659246 0.208 Uiso 0.723(5) 1 calc R U P A 1
C43 C 0.6442(7) 0.82284(15) 0.6535(4) 0.184(3) Uani 0.723(5) 1 d D U P A 1
H43 H 0.666875 0.837254 0.660701 0.221 Uiso 0.723(5) 1 calc R U P A 1
C44 C 0.7165(7) 0.80705(14) 0.6435(4) 0.179(2) Uani 0.723(5) 1 d D U P A 1
C45 C 0.6776(6) 0.78592(13) 0.6344(3) 0.161(2) Uani 0.723(5) 1 d D U P A 1
C46 C 0.7489(6) 0.76897(12) 0.6251(3) 0.154(2) Uani 0.723(5) 1 d D U P A 1
C47 C 0.8577(6) 0.77231(14) 0.6310(4) 0.168(2) Uani 0.723(5) 1 d D U P A 1
C48 C 0.8951(8) 0.79393(15) 0.6405(4) 0.188(3) Uani 0.723(5) 1 d D U P A 1
H48 H 0.968942 0.796655 0.644055 0.225 Uiso 0.723(5) 1 calc R U P A 1
C49 C 0.8280(7) 0.81078(16) 0.6447(4) 0.191(3) Uani 0.723(5) 1 d D U P A 1
H49 H 0.855121 0.825249 0.648372 0.229 Uiso 0.723(5) 1 calc R U P A 1
C50 C 0.9186(7) 0.75453(14) 0.6208(3) 0.171(2) Uani 0.723(5) 1 d D U P A 1
H50 H 0.991079 0.756660 0.618911 0.206 Uiso 0.723(5) 1 calc R U P A 1
C51 C 0.8738(6) 0.73432(14) 0.6136(3) 0.161(2) Uani 0.723(5) 1 d D U P A 1
H51 H 0.916769 0.721767 0.611942 0.193 Uiso 0.723(5) 1 calc R U P A 1
C52 C 0.7647(6) 0.73240(12) 0.6089(3) 0.148(2) Uani 0.723(5) 1 d D U P A 1
C53 C 0.7028(6) 0.71286(11) 0.60324(19) 0.156(2) Uani 1 1 d D U . . .
H53 H 0.735346 0.698993 0.601236 0.187 Uiso 0.723(5) 1 calc R U P A 1
H53' H 0.732052 0.699356 0.596591 0.187 Uiso 0.277(5) 1 calc R U P A 2
C54 C 0.5422(5) 0.69511(11) 0.60005(17) 0.154(2) Uani 1 1 d D U . . .
C55 C 0.4416(5) 0.69525(11) 0.57916(18) 0.169(3) Uani 1 1 d D U . . .
H55 H 0.418580 0.707830 0.564704 0.203 Uiso 1 1 calc R U . . .
C56 C 0.3751(6) 0.67759(10) 0.57907(17) 0.168(3) Uani 1 1 d D U . . .
H56 H 0.307953 0.677649 0.563877 0.202 Uiso 1 1 calc R U . . .
C57 C 0.4073(4) 0.65970(9) 0.60141(13) 0.1423(19) Uani 1 1 d D U . . .
C58 C 0.5079(5) 0.65942(12) 0.62263(17) 0.157(2) Uani 1 1 d D U . . .
H58 H 0.529872 0.647109 0.637921 0.189 Uiso 1 1 calc R U . . .
C59 C 0.5751(5) 0.67695(10) 0.62140(16) 0.145(2) Uani 1 1 d D U . . .
H59 H 0.644100 0.676545 0.635265 0.174 Uiso 1 1 calc R U . . .
N7' N 0.5976(10) 0.7866(2) 0.6093(5) 0.155(3) Uiso 0.277(5) 1 d D U P A 2
N8' N 0.7362(11) 0.7545(2) 0.6110(5) 0.149(3) Uiso 0.277(5) 1 d D U P A 2
C41' C 0.5287(11) 0.8030(3) 0.6061(5) 0.165(3) Uiso 0.277(5) 1 d D U P A 2
H41' H 0.455732 0.799455 0.600658 0.198 Uiso 0.277(5) 1 calc R U P A 2
C42' C 0.5569(13) 0.8249(3) 0.6101(6) 0.180(4) Uiso 0.277(5) 1 d D U P A 2
H42' H 0.503957 0.835890 0.607491 0.216 Uiso 0.277(5) 1 calc R U P A 2
C43' C 0.6613(13) 0.8306(2) 0.6179(6) 0.181(4) Uiso 0.277(5) 1 d D U P A 2
H43' H 0.681244 0.845563 0.620737 0.217 Uiso 0.277(5) 1 calc R U P A 2
C44' C 0.7387(11) 0.8139(2) 0.6217(6) 0.175(3) Uiso 0.277(5) 1 d D U P A 2
C45' C 0.7015(10) 0.79227(19) 0.6171(6) 0.159(3) Uiso 0.277(5) 1 d D U P A 2
C46' C 0.7774(10) 0.7748(2) 0.6159(6) 0.154(3) Uiso 0.277(5) 1 d D U P A 2
C47' C 0.8839(10) 0.7790(2) 0.6300(6) 0.169(3) Uiso 0.277(5) 1 d D U P A 2
C48' C 0.9201(11) 0.8010(3) 0.6272(9) 0.183(3) Uiso 0.277(5) 1 d D U P A 2
H48' H 0.993264 0.803868 0.628020 0.220 Uiso 0.277(5) 1 calc R U P A 2
C49' C 0.8495(12) 0.8177(2) 0.6232(10) 0.188(4) Uiso 0.277(5) 1 d D U P A 2
H49' H 0.874377 0.832254 0.621416 0.225 Uiso 0.277(5) 1 calc R U P A 2
C50' C 0.9477(12) 0.7603(3) 0.6392(6) 0.165(3) Uiso 0.277(5) 1 d D U P A 2
H50' H 1.020333 0.761980 0.648885 0.198 Uiso 0.277(5) 1 calc R U P A 2
C51' C 0.9048(14) 0.7398(3) 0.6341(6) 0.157(3) Uiso 0.277(5) 1 d D U P A 2
H51' H 0.947817 0.727245 0.640327 0.188 Uiso 0.277(5) 1 calc R U P A 2
C52' C 0.7985(14) 0.7372(2) 0.6200(6) 0.155(3) Uiso 0.277(5) 1 d D U P A 2
S4 S 0.25338(12) 0.68698(4) 0.72745(4) 0.1462(6) Uani 1 1 d D U . . .
N10 N 0.4583(6) 0.76022(13) 0.95377(19) 0.217(4) Uani 1 1 d D U . . .
N11 N 0.6040(5) 0.75333(13) 0.91060(19) 0.204(3) Uani 1 1 d D U . . .
N12 N 0.5191(4) 0.73697(10) 0.84813(14) 0.159(2) Uani 1 1 d D U . . .
C61 C 0.3839(7) 0.76533(17) 0.9737(3) 0.239(5) Uani 1 1 d D U . . .
H61 H 0.313249 0.761241 0.964415 0.287 Uiso 1 1 calc R U . . .
C62 C 0.4032(7) 0.7764(2) 1.0074(3) 0.295(6) Uani 1 1 d D U . . .
H62 H 0.345548 0.780890 1.019383 0.354 Uiso 1 1 calc R U . . .
C63 C 0.5049(8) 0.7809(3) 1.0239(3) 0.305(7) Uani 1 1 d D U . . .
H63 H 0.519171 0.786410 1.048664 0.366 Uiso 1 1 calc R U . . .
C64 C 0.5870(7) 0.77700(19) 1.0029(2) 0.242(4) Uani 1 1 d D U . . .
C65 C 0.5584(6) 0.76702(16) 0.9677(2) 0.216(4) Uani 1 1 d D U . . .
C66 C 0.6379(5) 0.76319(16) 0.9443(2) 0.212(4) Uani 1 1 d D U . . .
C67 C 0.7412(6) 0.76982(18) 0.9554(2) 0.232(4) Uani 1 1 d D U . . .
C68 C 0.7678(7) 0.7805(2) 0.9906(2) 0.234(5) Uani 1 1 d D U . . .
H68 H 0.837797 0.785659 0.998211 0.280 Uiso 1 1 calc R U . . .
C69 C 0.6944(7) 0.7834(2) 1.0129(3) 0.255(5) Uani 1 1 d D U . . .
H69 H 0.714999 0.790064 1.036559 0.306 Uiso 1 1 calc R U . . .
C70 C 0.8091(7) 0.7648(2) 0.9299(3) 0.258(5) Uani 1 1 d D U . . .
H70 H 0.881388 0.768743 0.935655 0.309 Uiso 1 1 calc R U . . .
C71 C 0.7750(6) 0.75429(19) 0.8968(3) 0.268(5) Uani 1 1 d D U . . .
H71 H 0.824363 0.750487 0.880736 0.322 Uiso 1 1 calc R U . . .
C72 C 0.6700(6) 0.7492(2) 0.8868(2) 0.220(4) Uani 1 1 d D U . . .
C73 C 0.6184(5) 0.73933(16) 0.8527(2) 0.214(4) Uani 1 1 d D U . . .
H73 H 0.658270 0.734667 0.833950 0.256 Uiso 1 1 calc R U . . .
C74 C 0.4619(4) 0.72493(12) 0.81849(16) 0.149(2) Uani 1 1 d D U . . .
C75 C 0.3662(5) 0.73319(10) 0.80014(19) 0.158(2) Uani 1 1 d D U . . .
H75 H 0.341316 0.747042 0.807136 0.190 Uiso 1 1 calc R U . . .
C76 C 0.3081(5) 0.72135(11) 0.77205(17) 0.147(2) Uani 1 1 d D U . . .
H76 H 0.246518 0.727675 0.758263 0.176 Uiso 1 1 calc R U . . .
C77 C 0.3377(4) 0.70031(11) 0.76349(15) 0.1374(19) Uani 1 1 d D U . . .
C78 C 0.4333(4) 0.69193(11) 0.78181(15) 0.146(2) Uani 1 1 d D U . . .
H78 H 0.456280 0.677749 0.775691 0.175 Uiso 1 1 calc R U . . .
C79 C 0.4940(4) 0.70433(12) 0.80883(17) 0.153(2) Uani 1 1 d D U . . .
H79 H 0.559031 0.698594 0.821017 0.183 Uiso 1 1 calc R U . . .
S5 S 0.18945(13) 0.62669(4) 0.84170(4) 0.1532(7) Uani 1 1 d D U . . .
N13 N 0.4682(3) 0.54046(9) 1.05447(9) 0.1225(15) Uani 1 1 d D U . . .
N14 N 0.5546(3) 0.57798(8) 1.04024(10) 0.1323(16) Uani 1 1 d D U . . .
N15 N 0.4413(3) 0.59590(9) 0.98415(9) 0.1324(16) Uani 1 1 d D U . . .
C81 C 0.4314(4) 0.52072(10) 1.05955(13) 0.1311(18) Uani 1 1 d D U . . .
H81 H 0.371043 0.515786 1.043219 0.157 Uiso 1 1 calc R U . . .
C82 C 0.4771(4) 0.50671(11) 1.08783(14) 0.1367(19) Uani 1 1 d D U . . .
H82 H 0.444721 0.492970 1.091104 0.164 Uiso 1 1 calc R U . . .
C83 C 0.5674(4) 0.51228(10) 1.11096(12) 0.1337(19) Uani 1 1 d D U . . .
H83 H 0.599253 0.502473 1.129730 0.160 Uiso 1 1 calc R U . . .
C84 C 0.6115(4) 0.53296(10) 1.10608(12) 0.1333(19) Uani 1 1 d D U . . .
C85 C 0.5595(4) 0.54609(9) 1.07707(11) 0.1257(17) Uani 1 1 d D U . . .
C86 C 0.6046(4) 0.56685(9) 1.06939(12) 0.1318(19) Uani 1 1 d D U . . .
C87 C 0.6990(5) 0.57429(11) 1.09080(13) 0.149(2) Uani 1 1 d D U . . .
C88 C 0.7477(5) 0.56085(12) 1.12075(15) 0.159(3) Uani 1 1 d D U . . .
H88 H 0.810050 0.565824 1.135984 0.191 Uiso 1 1 calc R U . . .
C89 C 0.7065(5) 0.54119(12) 1.12774(14) 0.150(2) Uani 1 1 d D U . . .
H89 H 0.741453 0.532499 1.147619 0.180 Uiso 1 1 calc R U . . .
C90 C 0.7366(5) 0.59431(11) 1.07901(16) 0.164(3) Uani 1 1 d D U . . .
H90 H 0.797530 0.600657 1.093175 0.196 Uiso 1 1 calc R U . . .
C91 C 0.6889(5) 0.60498(12) 1.04791(16) 0.165(3) Uani 1 1 d D U . . .
H91 H 0.719950 0.617757 1.039155 0.197 Uiso 1 1 calc R U . . .
C92 C 0.5934(4) 0.59681(11) 1.02910(13) 0.144(2) Uani 1 1 d D U . . .
C93 C 0.5304(4) 0.60526(11) 0.99565(13) 0.143(2) Uani 1 1 d D U . . .
H93 H 0.553932 0.617363 0.982556 0.171 Uiso 1 1 calc R U . . .
C94 C 0.3838(4) 0.60224(11) 0.94910(11) 0.1327(19) Uani 1 1 d D U . . .
C95 C 0.2755(4) 0.60580(11) 0.94630(12) 0.140(2) Uani 1 1 d D U . . .
H95 H 0.240831 0.603200 0.967332 0.167 Uiso 1 1 calc R U . . .
C96 C 0.2179(4) 0.61309(11) 0.91316(12) 0.139(2) Uani 1 1 d D U . . .
H96 H 0.144690 0.616129 0.911791 0.166 Uiso 1 1 calc R U . . .
C97 C 0.2680(4) 0.61594(11) 0.88176(12) 0.136(2) Uani 1 1 d D U . . .
C98 C 0.3752(4) 0.61104(12) 0.88410(12) 0.139(2) Uani 1 1 d D U . . .
H98 H 0.408643 0.611408 0.862377 0.167 Uiso 1 1 calc R U . . .
C99 C 0.4321(4) 0.60565(12) 0.91830(12) 0.141(2) Uani 1 1 d D U . . .
H99 H 0.506617 0.604267 0.920526 0.169 Uiso 1 1 calc R U . . .
C101 C 0.2811(4) 0.56535(12) 0.77697(15) 0.1347(18) Uani 1 1 d . U . . .
C102 C 0.3257(4) 0.56835(13) 0.74229(14) 0.1243(17) Uani 1 1 d . U . . .
C103 C 0.3088(4) 0.55478(12) 0.70872(14) 0.1276(17) Uani 1 1 d . U . . .
H103 H 0.286862 0.539951 0.710172 0.153 Uiso 1 1 calc R U . . .
C104 C 0.3250(4) 0.56367(13) 0.67433(14) 0.1267(17) Uani 1 1 d . U . . .
C105 C 0.3585(4) 0.58613(13) 0.67059(13) 0.1212(16) Uani 1 1 d . U . . .
C106 C 0.3499(4) 0.60051(14) 0.63854(14) 0.1300(18) Uani 1 1 d . U . . .
H106 H 0.341804 0.593990 0.614446 0.156 Uiso 1 1 calc R U . . .
C107 C 0.3527(4) 0.62290(14) 0.64069(14) 0.1304(18) Uani 1 1 d . U . . .
C108 C 0.3636(4) 0.63423(12) 0.67712(14) 0.1208(16) Uani 1 1 d . U . . .
C109 C 0.3308(4) 0.65534(12) 0.68637(14) 0.1231(16) Uani 1 1 d . U . . .
H109 H 0.319653 0.666113 0.667225 0.148 Uiso 1 1 calc R U . . .
C110 C 0.3140(4) 0.66121(11) 0.72238(14) 0.1254(17) Uani 1 1 d . U . . .
C111 C 0.3266(4) 0.64543(12) 0.75173(14) 0.1291(17) Uani 1 1 d . U . . .
C112 C 0.2798(4) 0.64519(13) 0.78665(15) 0.1305(18) Uani 1 1 d . U . . .
H112 H 0.255258 0.658453 0.796134 0.157 Uiso 1 1 calc R U . . .
C113 C 0.2717(4) 0.62594(15) 0.80534(15) 0.1377(19) Uani 1 1 d . U . . .
C114 C 0.3045(4) 0.60418(14) 0.79236(13) 0.1288(17) Uani 1 1 d . U . . .
C115 C 0.2711(5) 0.58272(14) 0.80044(14) 0.1397(19) Uani 1 1 d . U . . .
H115 H 0.241254 0.580301 0.822596 0.168 Uiso 1 1 calc R U . . .
C116 C 0.3706(4) 0.58822(13) 0.73911(13) 0.1190(15) Uani 1 1 d . U . . .
C117 C 0.3884(4) 0.59709(12) 0.70402(13) 0.1152(15) Uani 1 1 d . U . . .
C118 C 0.3895(4) 0.61961(12) 0.70660(12) 0.1152(15) Uani 1 1 d . U . . .
C119 C 0.3719(4) 0.62557(13) 0.74373(13) 0.1211(16) Uani 1 1 d . U . . .
C120 C 0.3613(4) 0.60643(12) 0.76289(13) 0.1197(16) Uani 1 1 d . U . . .
Cl1 Cl 1.0627(3) 0.50268(7) 0.68769(8) 0.1486(11) Uani 0.5 1 d D U P B -1
O1 O 1.0140(7) 0.48508(15) 0.6642(2) 0.169(3) Uani 0.5 1 d D U P B -1
O2 O 1.0281(7) 0.50086(19) 0.72357(18) 0.177(4) Uani 0.5 1 d D U P B -1
O3 O 1.0225(8) 0.52288(16) 0.6708(3) 0.197(4) Uani 0.5 1 d D U P B -1
O4 O 1.1769(5) 0.50130(12) 0.69233(15) 0.125(2) Uani 0.5 1 d D U P B -1
Cl2 Cl 0.7750(3) 0.48100(13) 0.52514(9) 0.1184(14) Uani 0.757(12) 1 d D U P C 1
O5 O 0.8495(5) 0.48775(18) 0.55676(14) 0.145(2) Uani 0.757(12) 1 d D U P C 1
O6 O 0.6762(4) 0.49161(16) 0.52680(14) 0.119(2) Uani 0.757(12) 1 d D U P C 1
O7 O 0.8136(4) 0.48859(17) 0.49204(12) 0.130(2) Uani 0.757(12) 1 d D U P C 1
O8 O 0.7646(6) 0.45752(15) 0.5247(2) 0.131(2) Uani 0.757(12) 1 d D U P C 1
Cl2' Cl 0.7667(8) 0.4700(2) 0.5243(3) 0.102(2) Uani 0.243(12) 1 d D U P C 2
O5' O 0.8439(13) 0.4762(3) 0.5553(4) 0.113(4) Uiso 0.243(12) 1 d D U P C 2
O6' O 0.7516(14) 0.4469(3) 0.5241(5) 0.102(5) Uiso 0.243(12) 1 d D U P C 2
O7' O 0.8077(14) 0.4754(3) 0.4909(4) 0.122(5) Uiso 0.243(12) 1 d D U P C 2
O8' O 0.6677(11) 0.4806(3) 0.5263(6) 0.117(5) Uiso 0.243(12) 1 d D U P C 2
Cl3 Cl 1.04626(15) 0.37504(4) 0.85606(5) 0.1508(6) Uani 1 1 d D U . D 3
O9 O 0.9437(4) 0.37001(9) 0.83764(16) 0.187(2) Uani 1 1 d D U . D 3
O10 O 1.0699(3) 0.39728(7) 0.84690(11) 0.1418(13) Uani 1 1 d D U . D 3
O11 O 1.0401(5) 0.37406(11) 0.89566(13) 0.216(3) Uani 1 1 d D U . D 3
O12 O 1.1243(5) 0.36056(9) 0.8470(2) 0.219(3) Uani 1 1 d D U . D 3
Cl4 Cl 0.9024(4) 0.78897(7) 0.52469(16) 0.1897(18) Uani 0.5 1 d D U P E 3
O14 O 0.9011(10) 0.76872(15) 0.5430(3) 0.208(4) Uiso 0.5 1 d D U P E 3
O15 O 0.8235(8) 0.80239(16) 0.5390(3) 0.191(4) Uiso 0.5 1 d D U P E 3
O16 O 0.8737(13) 0.7880(3) 0.4864(3) 0.278(7) Uiso 0.5 1 d D U P E 3
O13 O 0.9985(10) 0.8007(3) 0.5347(5) 0.302(9) Uiso 0.5 1 d D U P E 3
Cl5 Cl 0.8549(3) 0.70616(11) 0.86499(15) 0.207(2) Uani 0.5 1 d D U P F 1
O19 O 0.8615(14) 0.7247(2) 0.8398(5) 0.314(9) Uiso 0.5 1 d D U P F 1
O17 O 0.8955(10) 0.68669(19) 0.8509(4) 0.221(5) Uiso 0.5 1 d D U P F 1
O18 O 0.9100(10) 0.7139(2) 0.8995(3) 0.240(6) Uiso 0.5 1 d D U P F 1
O20 O 0.7445(6) 0.70325(16) 0.8679(3) 0.175(3) Uiso 0.5 1 d D U P F 1
C3S C 0.8969(19) 0.6790(4) 0.8797(8) 0.237(9) Uiso 0.5 1 d D U P G 2
C4S C 0.9565(19) 0.6585(4) 0.8741(7) 0.248(9) Uiso 0.5 1 d D U P G 2
N2S N 0.8420(13) 0.6931(3) 0.8870(5) 0.179(5) Uiso 0.5 1 d D U P G 2
C1S C 0.8216(5) 0.51145(15) 0.40571(15) 0.154(3) Uani 1 1 d D U . . .
C2S C 0.9022(5) 0.49603(14) 0.41612(15) 0.173(3) Uani 1 1 d D U . . .
H2S1 H 0.970466 0.503579 0.420729 0.259 Uiso 1 1 calc R U . . .
H2S2 H 0.902869 0.485315 0.395974 0.259 Uiso 1 1 calc R U . . .
H2S3 H 0.889508 0.488457 0.438922 0.259 Uiso 1 1 calc R U . . .
N1S N 0.7559(5) 0.52433(13) 0.39752(14) 0.166(2) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1203 0.1179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3483 0.9277 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1435 0.1514 '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
N2 Co1 N2 167.9(3) 2_656 . ?
N2 Co1 N1 76.99(15) 2_656 2_656 ?
N2 Co1 N1 94.92(17) . 2_656 ?
N2 Co1 N1 94.92(17) 2_656 . ?
N2 Co1 N1 76.99(15) . . ?
N1 Co1 N1 97.1(3) 2_656 . ?
N2 Co1 N3 115.63(18) 2_656 . ?
N2 Co1 N3 73.77(16) . . ?
N1 Co1 N3 96.27(17) 2_656 . ?
N1 Co1 N3 148.72(15) . . ?
N2 Co1 N3 73.78(16) 2_656 2_656 ?
N2 Co1 N3 115.63(18) . 2_656 ?
N1 Co1 N3 148.72(15) 2_656 2_656 ?
N1 Co1 N3 96.28(17) . 2_656 ?
N3 Co1 N3 86.6(2) . 2_656 ?
N5 Co2 N14 165.08(15) . 2_656 ?
N5 Co2 N6 74.17(14) . . ?
N14 Co2 N6 119.40(16) 2_656 . ?
N5 Co2 N13 96.54(18) . 2_656 ?
N14 Co2 N13 76.23(17) 2_656 2_656 ?
N6 Co2 N13 98.19(18) . 2_656 ?
N5 Co2 N15 115.45(18) . 2_656 ?
N14 Co2 N15 73.79(16) 2_656 2_656 ?
N6 Co2 N15 85.93(17) . 2_656 ?
N13 Co2 N15 147.52(16) 2_656 2_656 ?
N5 Co2 N4 76.22(15) . . ?
N14 Co2 N4 91.45(16) 2_656 . ?
N6 Co2 N4 148.23(15) . . ?
N13 Co2 N4 96.33(16) 2_656 . ?
N15 Co2 N4 96.64(18) 2_656 . ?
N8 Co3 N11 168.8(3) . 2_656 ?
N8 Co3 N7 80.0(3) . . ?
N11 Co3 N7 93.9(3) 2_656 . ?
N8 Co3 N12 112.6(3) . 2_656 ?
N11 Co3 N12 76.6(2) 2_656 2_656 ?
N7 Co3 N12 90.7(3) . 2_656 ?
N8 Co3 N9 74.0(2) . . ?
N11 Co3 N9 114.2(3) 2_656 . ?
N7 Co3 N9 149.3(2) . . ?
N12 Co3 N9 84.5(2) 2_656 . ?
N8 Co3 N10 94.2(3) . 2_656 ?
N11 Co3 N10 77.1(2) 2_656 2_656 ?
N7 Co3 N10 96.6(3) . 2_656 ?
N12 Co3 N10 153.1(2) 2_656 2_656 ?
N9 Co3 N10 101.3(2) . 2_656 ?
N11 Co3 N7' 96.8(4) 2_656 . ?
N12 Co3 N7' 114.3(5) 2_656 . ?
N9 Co3 N7' 147.1(4) . . ?
N10 Co3 N7' 74.4(5) 2_656 . ?
N11 Co3 N8' 159.9(5) 2_656 . ?
N12 Co3 N8' 120.3(5) 2_656 . ?
N9 Co3 N8' 80.2(3) . . ?
N10 Co3 N8' 86.6(5) 2_656 . ?
N7' Co3 N8' 67.1(4) . . ?
C101 S1 C17 105.6(3) . . ?
C1 N1 C5 115.6(4) . . ?
C1 N1 Co1 131.7(3) . . ?
C5 N1 Co1 112.6(3) . . ?
C12 N2 C6 120.7(4) . . ?
C12 N2 Co1 121.4(4) . . ?
C6 N2 Co1 117.9(3) . . ?
C13 N3 C14 122.1(5) . . ?
C13 N3 Co1 114.6(4) . . ?
C14 N3 Co1 122.6(3) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 117.6(5) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C9 118.9(4) . . ?
C3 C4 C9 123.6(5) . . ?
N1 C5 C4 124.8(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 120.0(4) . . ?
N2 C6 C7 123.2(4) . . ?
N2 C6 C5 116.6(4) . . ?
C7 C6 C5 120.1(5) . . ?
C6 C7 C10 114.8(5) . . ?
C6 C7 C8 118.6(4) . . ?
C10 C7 C8 126.5(4) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C4 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
C11 C10 C7 121.7(5) . . ?
C11 C10 H10 119.2 . . ?
C7 C10 H10 119.2 . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N2 C12 C11 119.5(5) . . ?
N2 C12 C13 111.4(4) . . ?
C11 C12 C13 129.1(5) . . ?
N3 C13 C12 118.3(5) . . ?
N3 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C19 C14 C15 119.3(5) . . ?
C19 C14 N3 121.6(5) . . ?
C15 C14 N3 118.8(5) . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 S1 116.9(4) . . ?
C18 C17 S1 123.2(5) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C14 C19 C18 120.7(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C104 S2 C37 104.3(3) . . ?
C21 N4 C25 116.9(4) . . ?
C21 N4 Co2 131.4(3) . . ?
C25 N4 Co2 111.6(3) . . ?
C32 N5 C26 119.5(4) . . ?
C32 N5 Co2 121.1(3) . . ?
C26 N5 Co2 119.2(3) . . ?
C33 N6 C34 120.9(4) . . ?
C33 N6 Co2 114.7(3) . . ?
C34 N6 Co2 124.0(3) . . ?
N4 C21 C22 123.0(5) . . ?
N4 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.2(5) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 116.7(4) . . ?
C25 C24 C29 117.7(4) . . ?
C23 C24 C29 125.5(5) . . ?
N4 C25 C24 124.0(4) . . ?
N4 C25 C26 116.5(4) . . ?
C24 C25 C26 119.5(4) . . ?
N5 C26 C27 123.1(4) . . ?
N5 C26 C25 115.5(4) . . ?
C27 C26 C25 121.4(4) . . ?
C26 C27 C30 115.8(4) . . ?
C26 C27 C28 118.0(4) . . ?
C30 C27 C28 126.2(4) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 122.8(5) . . ?
C28 C29 H29 118.6 . . ?
C24 C29 H29 118.6 . . ?
C31 C30 C27 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C27 C30 H30 119.6 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
N5 C32 C31 121.0(4) . . ?
N5 C32 C33 111.1(4) . . ?
C31 C32 C33 127.8(4) . . ?
N6 C33 C32 118.1(4) . . ?
N6 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C39 C34 C35 118.9(4) . . ?
C39 C34 N6 118.9(4) . . ?
C35 C34 N6 122.0(4) . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 S2 123.6(3) . . ?
C38 C37 S2 117.3(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C34 121.7(4) . . ?
C38 C39 H39 119.2 . . ?
C34 C39 H39 119.2 . . ?
C57 S3 C107 104.8(3) . . ?
C41 N7 C45 115.2(6) . . ?
C41 N7 Co3 134.9(6) . . ?
C45 N7 Co3 109.8(5) . . ?
C46 N8 C52 119.4(6) . . ?
C46 N8 Co3 117.1(4) . . ?
C52 N8 Co3 123.0(5) . . ?
C53 N9 C54 118.7(5) . . ?
C53 N9 Co3 112.6(4) . . ?
C54 N9 Co3 128.3(5) . . ?
N7 C41 C42 124.2(8) . . ?
N7 C41 H41 117.9 . . ?
C42 C41 H41 117.9 . . ?
C43 C42 C41 120.4(8) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 118.3(7) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C45 C44 C43 117.4(7) . . ?
C45 C44 C49 117.9(7) . . ?
C43 C44 C49 124.5(7) . . ?
N7 C45 C44 124.1(6) . . ?
N7 C45 C46 116.1(6) . . ?
C44 C45 C46 119.6(6) . . ?
N8 C46 C47 123.6(6) . . ?
N8 C46 C45 115.2(6) . . ?
C47 C46 C45 120.7(6) . . ?
C46 C47 C50 115.2(7) . . ?
C46 C47 C48 117.7(6) . . ?
C50 C47 C48 126.2(7) . . ?
C49 C48 C47 121.9(8) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C44 121.1(8) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
C51 C50 C47 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C47 C50 H50 119.8 . . ?
C50 C51 C52 119.1(7) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N8 C52 C51 120.9(7) . . ?
N8 C52 C53 110.3(6) . . ?
C51 C52 C53 128.0(7) . . ?
N9 C53 C52 118.5(6) . . ?
N9 C53 C52' 122.6(7) . . ?
N9 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
N9 C53 H53' 118.7 . . ?
C52' C53 H53' 118.7 . . ?
C59 C54 C55 119.3(6) . . ?
C59 C54 N9 122.5(5) . . ?
C55 C54 N9 117.9(5) . . ?
C56 C55 C54 121.3(6) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C55 C56 C57 119.1(5) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C58 120.1(5) . . ?
C56 C57 S3 115.6(4) . . ?
C58 C57 S3 124.2(4) . . ?
C59 C58 C57 120.1(5) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C54 120.0(6) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
C41' N7' C45' 116.4(7) . . ?
C41' N7' Co3 124.0(7) . . ?
C45' N7' Co3 119.5(6) . . ?
C52' N8' C46' 119.2(7) . . ?
C52' N8' Co3 117.4(8) . . ?
C46' N8' Co3 120.7(6) . . ?
N7' C41' C42' 123.7(8) . . ?
N7' C41' H41' 118.1 . . ?
C42' C41' H41' 118.1 . . ?
C43' C42' C41' 119.9(8) . . ?
C43' C42' H42' 120.0 . . ?
C41' C42' H42' 120.0 . . ?
C42' C43' C44' 119.2(8) . . ?
C42' C43' H43' 120.4 . . ?
C44' C43' H43' 120.4 . . ?
C45' C44' C43' 116.3(6) . . ?
C45' C44' C49' 118.0(7) . . ?
C43' C44' C49' 124.7(8) . . ?
N7' C45' C44' 124.4(6) . . ?
N7' C45' C46' 116.6(6) . . ?
C44' C45' C46' 118.5(6) . . ?
N8' C46' C47' 123.5(6) . . ?
N8' C46' C45' 115.4(6) . . ?
C47' C46' C45' 118.5(6) . . ?
C46' C47' C50' 115.9(6) . . ?
C46' C47' C48' 116.7(7) . . ?
C50' C47' C48' 126.3(7) . . ?
C49' C48' C47' 119.7(8) . . ?
C49' C48' H48' 120.2 . . ?
C47' C48' H48' 120.2 . . ?
C48' C49' C44' 121.8(8) . . ?
C48' C49' H49' 119.1 . . ?
C44' C49' H49' 119.1 . . ?
C51' C50' C47' 119.9(7) . . ?
C51' C50' H50' 120.1 . . ?
C47' C50' H50' 120.1 . . ?
C50' C51' C52' 120.5(7) . . ?
C50' C51' H51' 119.8 . . ?
C52' C51' H51' 119.8 . . ?
N8' C52' C51' 121.1(8) . . ?
N8' C52' C53 101.4(8) . . ?
C51' C52' C53 137.2(8) . . ?
C77 S4 C110 104.8(3) . . ?
C61 N10 C65 116.2(6) . . ?
C61 N10 Co3 131.6(6) . 2_656 ?
C65 N10 Co3 110.7(5) . 2_656 ?
C72 N11 C66 121.1(6) . . ?
C72 N11 Co3 119.2(5) . 2_656 ?
C66 N11 Co3 119.2(5) . 2_656 ?
C73 N12 C74 123.8(6) . . ?
C73 N12 Co3 112.5(4) . 2_656 ?
C74 N12 Co3 123.0(4) . 2_656 ?
N10 C61 C62 123.4(7) . . ?
N10 C61 H61 118.3 . . ?
C62 C61 H61 118.3 . . ?
C63 C62 C61 120.8(7) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 118.0(7) . . ?
C62 C63 H63 121.0 . . ?
C64 C63 H63 121.0 . . ?
C63 C64 C65 116.5(6) . . ?
C63 C64 C69 126.2(7) . . ?
C65 C64 C69 117.3(6) . . ?
N10 C65 C64 124.5(6) . . ?
N10 C65 C66 116.1(6) . . ?
C64 C65 C66 119.4(6) . . ?
N11 C66 C67 123.3(6) . . ?
N11 C66 C65 115.9(6) . . ?
C67 C66 C65 120.8(6) . . ?
C66 C67 C70 114.0(6) . . ?
C66 C67 C68 119.0(6) . . ?
C70 C67 C68 127.0(7) . . ?
C69 C68 C67 120.0(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C64 123.5(8) . . ?
C68 C69 H69 118.3 . . ?
C64 C69 H69 118.3 . . ?
C71 C70 C67 122.2(7) . . ?
C71 C70 H70 118.9 . . ?
C67 C70 H70 118.9 . . ?
C70 C71 C72 120.6(8) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
N11 C72 C71 118.7(7) . . ?
N11 C72 C73 112.5(6) . . ?
C71 C72 C73 128.8(7) . . ?
N12 C73 C72 118.8(7) . . ?
N12 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C79 C74 C75 118.6(5) . . ?
C79 C74 N12 121.6(5) . . ?
C75 C74 N12 119.6(6) . . ?
C76 C75 C74 120.2(6) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C77 121.0(5) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C78 118.8(5) . . ?
C76 C77 S4 115.7(4) . . ?
C78 C77 S4 125.4(5) . . ?
C79 C78 C77 119.8(5) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C74 121.3(5) . . ?
C78 C79 H79 119.4 . . ?
C74 C79 H79 119.4 . . ?
C97 S5 C113 105.4(3) . . ?
C81 N13 C85 116.0(4) . . ?
C81 N13 Co2 131.8(3) . 2_656 ?
C85 N13 Co2 112.2(3) . 2_656 ?
C86 N14 C92 121.2(4) . . ?
C86 N14 Co2 117.6(3) . 2_656 ?
C92 N14 Co2 120.8(3) . 2_656 ?
C93 N15 C94 119.0(4) . . ?
C93 N15 Co2 114.6(3) . 2_656 ?
C94 N15 Co2 125.6(3) . 2_656 ?
N13 C81 C82 122.9(5) . . ?
N13 C81 H81 118.5 . . ?
C82 C81 H81 118.5 . . ?
C83 C82 C81 121.6(5) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 117.8(5) . . ?
C82 C83 H83 121.1 . . ?
C84 C83 H83 121.1 . . ?
C83 C84 C85 116.7(4) . . ?
C83 C84 C89 124.7(5) . . ?
C85 C84 C89 118.6(5) . . ?
N13 C85 C84 124.9(4) . . ?
N13 C85 C86 116.0(4) . . ?
C84 C85 C86 119.1(4) . . ?
N14 C86 C87 122.9(4) . . ?
N14 C86 C85 116.1(4) . . ?
C87 C86 C85 120.9(4) . . ?
C90 C87 C86 114.7(4) . . ?
C90 C87 C88 126.8(5) . . ?
C86 C87 C88 118.4(5) . . ?
C89 C88 C87 120.9(5) . . ?
C89 C88 H88 119.5 . . ?
C87 C88 H88 119.5 . . ?
C88 C89 C84 122.1(5) . . ?
C88 C89 H89 119.0 . . ?
C84 C89 H89 119.0 . . ?
C91 C90 C87 122.3(5) . . ?
C91 C90 H90 118.9 . . ?
C87 C90 H90 118.9 . . ?
C90 C91 C92 118.9(5) . . ?
C90 C91 H91 120.5 . . ?
C92 C91 H91 120.5 . . ?
N14 C92 C91 119.8(5) . . ?
N14 C92 C93 111.8(4) . . ?
C91 C92 C93 128.3(5) . . ?
N15 C93 C92 118.1(5) . . ?
N15 C93 H93 121.0 . . ?
C92 C93 H93 121.0 . . ?
C99 C94 C95 118.9(4) . . ?
C99 C94 N15 122.1(4) . . ?
C95 C94 N15 119.0(4) . . ?
C96 C95 C94 120.7(4) . . ?
C96 C95 H95 119.7 . . ?
C94 C95 H95 119.7 . . ?
C95 C96 C97 119.6(5) . . ?
C95 C96 H96 120.2 . . ?
C97 C96 H96 120.2 . . ?
C98 C97 C96 119.4(4) . . ?
C98 C97 S5 124.5(4) . . ?
C96 C97 S5 116.1(4) . . ?
C99 C98 C97 119.3(4) . . ?
C99 C98 H98 120.3 . . ?
C97 C98 H98 120.3 . . ?
C94 C99 C98 121.6(5) . . ?
C94 C99 H99 119.2 . . ?
C98 C99 H99 119.2 . . ?
C115 C101 C102 121.1(7) . . ?
C115 C101 S1 117.1(5) . . ?
C102 C101 S1 120.8(5) . . ?
C116 C102 C103 116.7(5) . . ?
C116 C102 C101 114.2(6) . . ?
C103 C102 C101 127.9(7) . . ?
C104 C103 C102 119.8(6) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
C103 C104 C105 122.3(5) . . ?
C103 C104 S2 116.1(6) . . ?
C105 C104 S2 120.7(4) . . ?
C117 C105 C106 112.8(7) . . ?
C117 C105 C104 114.9(5) . . ?
C106 C105 C104 131.4(5) . . ?
C107 C106 C105 124.2(6) . . ?
C107 C106 H106 117.9 . . ?
C105 C106 H106 117.9 . . ?
C106 C107 C108 121.0(5) . . ?
C106 C107 S3 117.1(4) . . ?
C108 C107 S3 120.8(6) . . ?
C118 C108 C109 116.6(5) . . ?
C118 C108 C107 111.4(6) . . ?
C109 C108 C107 130.4(5) . . ?
C110 C109 C108 123.2(5) . . ?
C110 C109 H109 118.4 . . ?
C108 C109 H109 118.4 . . ?
C109 C110 C111 120.4(6) . . ?
C109 C110 S4 117.0(5) . . ?
C111 C110 S4 121.6(5) . . ?
C119 C111 C110 115.9(5) . . ?
C119 C111 C112 113.8(6) . . ?
C110 C111 C112 129.1(6) . . ?
C113 C112 C111 120.2(6) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C112 C113 C114 124.3(6) . . ?
C112 C113 S5 115.8(6) . . ?
C114 C113 S5 118.4(6) . . ?
C120 C114 C115 117.3(6) . . ?
C120 C114 C113 111.1(7) . . ?
C115 C114 C113 130.4(6) . . ?
C101 C115 C114 121.6(6) . . ?
C101 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
C102 C116 C120 125.0(5) . . ?
C102 C116 C117 122.7(6) . . ?
C120 C116 C117 106.3(6) . . ?
C118 C117 C105 122.6(5) . . ?
C118 C117 C116 108.6(5) . . ?
C105 C117 C116 122.2(7) . . ?
C117 C118 C108 126.0(5) . . ?
C117 C118 C119 108.3(5) . . ?
C108 C118 C119 120.0(6) . . ?
C120 C119 C111 123.9(5) . . ?
C120 C119 C118 107.3(6) . . ?
C111 C119 C118 122.8(6) . . ?
C119 C120 C114 125.2(6) . . ?
C119 C120 C116 109.5(5) . . ?
C114 C120 C116 119.4(7) . . ?
O3 Cl1 O2 108.1(6) . . ?
O3 Cl1 O4 113.0(6) . . ?
O2 Cl1 O4 109.4(5) . . ?
O3 Cl1 O1 106.7(6) . . ?
O2 Cl1 O1 108.0(6) . . ?
O4 Cl1 O1 111.3(5) . . ?
O6 Cl2 O5 108.9(4) . . ?
O6 Cl2 O8 111.7(5) . . ?
O5 Cl2 O8 110.1(5) . . ?
O6 Cl2 O7 107.7(4) . . ?
O5 Cl2 O7 107.6(4) . . ?
O8 Cl2 O7 110.7(5) . . ?
O6' Cl2' O7' 106.8(10) . . ?
O6' Cl2' O5' 110.2(10) . . ?
O7' Cl2' O5' 107.8(10) . . ?
O6' Cl2' O8' 109.1(10) . . ?
O7' Cl2' O8' 112.1(10) . . ?
O5' Cl2' O8' 110.7(10) . . ?
O12 Cl3 O9 113.3(4) . . ?
O12 Cl3 O10 110.9(3) . . ?
O9 Cl3 O10 108.0(3) . . ?
O12 Cl3 O11 110.4(4) . . ?
O9 Cl3 O11 105.9(4) . . ?
O10 Cl3 O11 108.1(3) . . ?
O16 Cl4 O14 114.7(9) . . ?
O16 Cl4 O13 111.6(10) . . ?
O14 Cl4 O13 113.0(9) . . ?
O16 Cl4 O15 106.6(8) . . ?
O14 Cl4 O15 105.6(7) . . ?
O13 Cl4 O15 104.4(8) . . ?
O17 Cl5 O18 115.7(9) . . ?
O17 Cl5 O20 109.8(7) . . ?
O18 Cl5 O20 110.0(8) . . ?
O17 Cl5 O19 111.4(10) . . ?
O18 Cl5 O19 102.9(9) . . ?
O20 Cl5 O19 106.7(8) . . ?
N2S C3S C4S 170(3) . . ?
N1S C1S C2S 179.1(9) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
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 N2 2.034(4) 2_656 ?
Co1 N2 2.034(4) . ?
Co1 N1 2.189(4) 2_656 ?
Co1 N1 2.189(4) . ?
Co1 N3 2.195(5) . ?
Co1 N3 2.195(5) 2_656 ?
Co2 N5 2.039(4) . ?
Co2 N14 2.058(4) 2_656 ?
Co2 N6 2.185(4) . ?
Co2 N13 2.190(5) 2_656 ?
Co2 N15 2.199(5) 2_656 ?
Co2 N4 2.223(4) . ?
Co3 N8 1.951(7) . ?
Co3 N11 1.988(6) 2_656 ?
Co3 N7 2.128(7) . ?
Co3 N12 2.139(6) 2_656 ?
Co3 N9 2.213(5) . ?
Co3 N10 2.238(7) 2_656 ?
Co3 N7' 2.382(13) . ?
Co3 N8' 2.392(15) . ?
S1 C101 1.777(7) . ?
S1 C17 1.778(5) . ?
N1 C1 1.334(5) . ?
N1 C5 1.373(5) . ?
N2 C12 1.340(5) . ?
N2 C6 1.349(5) . ?
N3 C13 1.273(5) . ?
N3 C14 1.410(6) . ?
C1 C2 1.386(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 C9 1.448(6) . ?
C5 C6 1.442(6) . ?
C6 C7 1.404(5) . ?
C7 C10 1.408(6) . ?
C7 C8 1.428(6) . ?
C8 C9 1.352(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.363(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.444(6) . ?
C13 H13 0.9500 . ?
C14 C19 1.370(6) . ?
C14 C15 1.406(6) . ?
C15 C16 1.364(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(6) . ?
C18 C19 1.397(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
S2 C104 1.759(6) . ?
S2 C37 1.765(5) . ?
N4 C21 1.321(5) . ?
N4 C25 1.372(5) . ?
N5 C32 1.347(5) . ?
N5 C26 1.350(5) . ?
N6 C33 1.284(5) . ?
N6 C34 1.414(5) . ?
C21 C22 1.390(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(6) . ?
C24 C29 1.437(6) . ?
C25 C26 1.441(6) . ?
C26 C27 1.405(5) . ?
C27 C30 1.418(6) . ?
C27 C28 1.425(6) . ?
C28 C29 1.358(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.366(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.452(6) . ?
C33 H33 0.9500 . ?
C34 C39 1.383(6) . ?
C34 C35 1.397(5) . ?
C35 C36 1.385(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(5) . ?
C38 C39 1.382(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
S3 C57 1.761(6) . ?
S3 C107 1.772(6) . ?
N7 C41 1.340(7) . ?
N7 C45 1.373(7) . ?
N8 C46 1.340(6) . ?
N8 C52 1.349(6) . ?
N9 C53 1.276(6) . ?
N9 C54 1.410(6) . ?
C41 C42 1.388(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.361(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.419(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(7) . ?
C44 C49 1.440(7) . ?
C45 C46 1.451(7) . ?
C46 C47 1.393(7) . ?
C47 C50 1.416(7) . ?
C47 C48 1.427(7) . ?
C48 C49 1.362(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.367(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.429(7) . ?
C53 C52' 1.961(18) . ?
C53 H53 0.9500 . ?
C53 H53' 0.9500 . ?
C54 C59 1.379(6) . ?
C54 C55 1.394(6) . ?
C55 C56 1.372(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(6) . ?
C58 C59 1.377(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
N7' C41' 1.325(6) . ?
N7' C45' 1.363(5) . ?
N8' C52' 1.333(5) . ?
N8' C46' 1.349(5) . ?
C41' C42' 1.385(7) . ?
C41' H41' 0.9500 . ?
C42' C43' 1.370(7) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.410(6) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.406(5) . ?
C44' C49' 1.431(7) . ?
C45' C46' 1.445(6) . ?
C46' C47' 1.407(5) . ?
C47' C50' 1.411(6) . ?
C47' C48' 1.427(7) . ?
C48' C49' 1.355(7) . ?
C48' H48' 0.9500 . ?
C49' H49' 0.9500 . ?
C50' C51' 1.367(7) . ?
C50' H50' 0.9500 . ?
C51' C52' 1.390(6) . ?
C51' H51' 0.9500 . ?
S4 C77 1.764(5) . ?
S4 C110 1.774(6) . ?
N10 C61 1.314(7) . ?
N10 C65 1.371(6) . ?
N11 C72 1.319(7) . ?
N11 C66 1.371(6) . ?
N12 C73 1.266(6) . ?
N12 C74 1.412(6) . ?
C61 C62 1.384(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.404(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.410(7) . ?
C64 C69 1.424(7) . ?
C65 C66 1.438(7) . ?
C66 C67 1.384(6) . ?
C67 C70 1.393(7) . ?
C67 C68 1.427(7) . ?
C68 C69 1.338(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.370(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.376(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.442(7) . ?
C73 H73 0.9500 . ?
C74 C79 1.382(6) . ?
C74 C75 1.398(6) . ?
C75 C76 1.373(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.399(6) . ?
C78 C79 1.381(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
S5 C97 1.764(5) . ?
S5 C113 1.804(6) . ?
N13 C81 1.315(6) . ?
N13 C85 1.367(5) . ?
N14 C86 1.336(5) . ?
N14 C92 1.337(6) . ?
N15 C93 1.288(5) . ?
N15 C94 1.423(5) . ?
C81 C82 1.393(6) . ?
C81 H81 0.9500 . ?
C82 C83 1.366(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.404(6) . ?
C83 H83 0.9500 . ?
C84 C85 1.407(6) . ?
C84 C89 1.436(6) . ?
C85 C86 1.436(6) . ?
C86 C87 1.410(5) . ?
C87 C90 1.401(6) . ?
C87 C88 1.426(6) . ?
C88 C89 1.348(6) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91 1.363(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.400(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.447(6) . ?
C93 H93 0.9500 . ?
C94 C99 1.368(6) . ?
C94 C95 1.392(6) . ?
C95 C96 1.385(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.397(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.395(6) . ?
C98 C99 1.379(5) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C101 C115 1.375(9) . ?
C101 C102 1.466(8) . ?
C102 C116 1.353(8) . ?
C102 C103 1.459(8) . ?
C103 C104 1.401(8) . ?
C103 H103 0.9500 . ?
C104 C105 1.447(9) . ?
C105 C117 1.385(8) . ?
C105 C106 1.445(9) . ?
C106 C107 1.367(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.476(8) . ?
C108 C118 1.392(8) . ?
C108 C109 1.409(8) . ?
C109 C110 1.398(7) . ?
C109 H109 0.9500 . ?
C110 C111 1.424(8) . ?
C111 C119 1.392(8) . ?
C111 C112 1.477(8) . ?
C112 C113 1.366(9) . ?
C112 H112 0.9500 . ?
C113 C114 1.488(10) . ?
C114 C120 1.384(8) . ?
C114 C115 1.420(9) . ?
C115 H115 0.9500 . ?
C116 C120 1.420(8) . ?
C116 C117 1.430(7) . ?
C117 C118 1.375(8) . ?
C118 C119 1.442(7) . ?
C119 C120 1.374(8) . ?
Cl1 O3 1.436(7) . ?
Cl1 O2 1.438(6) . ?
Cl1 O4 1.449(6) . ?
Cl1 O1 1.452(7) . ?
Cl2 O6 1.431(5) . ?
Cl2 O5 1.437(5) . ?
Cl2 O8 1.437(6) . ?
Cl2 O7 1.438(5) . ?
Cl2' O6' 1.421(9) . ?
Cl2' O7' 1.427(9) . ?
Cl2' O5' 1.433(9) . ?
Cl2' O8' 1.435(9) . ?
Cl3 O12 1.408(5) . ?
Cl3 O9 1.416(4) . ?
Cl3 O10 1.438(4) . ?
Cl3 O11 1.448(5) . ?
Cl4 O16 1.380(8) . ?
Cl4 O14 1.403(8) . ?
Cl4 O13 1.422(9) . ?
Cl4 O15 1.454(8) . ?
Cl5 O17 1.420(8) . ?
Cl5 O18 1.421(8) . ?
Cl5 O20 1.444(8) . ?
Cl5 O19 1.463(9) . ?
C3S N2S 1.165(14) . ?
C3S C4S 1.493(15) . ?
C1S N1S 1.156(8) . ?
C1S C2S 1.406(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
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
C5 N1 C1 C2 -1.2(11) . . . . ?
Co1 N1 C1 C2 -177.3(6) . . . . ?
N1 C1 C2 C3 3.6(13) . . . . ?
C1 C2 C3 C4 -3.3(12) . . . . ?
C2 C3 C4 C5 1.1(10) . . . . ?
C2 C3 C4 C9 -178.3(7) . . . . ?
C1 N1 C5 C4 -1.1(10) . . . . ?
Co1 N1 C5 C4 175.7(5) . . . . ?
C1 N1 C5 C6 178.2(6) . . . . ?
Co1 N1 C5 C6 -5.0(7) . . . . ?
C3 C4 C5 N1 1.2(10) . . . . ?
C9 C4 C5 N1 -179.4(6) . . . . ?
C3 C4 C5 C6 -178.1(6) . . . . ?
C9 C4 C5 C6 1.3(9) . . . . ?
C12 N2 C6 C7 2.6(9) . . . . ?
Co1 N2 C6 C7 -174.0(5) . . . . ?
C12 N2 C6 C5 -175.5(5) . . . . ?
Co1 N2 C6 C5 7.9(7) . . . . ?
N1 C5 C6 N2 -1.4(8) . . . . ?
C4 C5 C6 N2 177.9(6) . . . . ?
N1 C5 C6 C7 -179.6(6) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
N2 C6 C7 C10 -0.6(9) . . . . ?
C5 C6 C7 C10 177.5(6) . . . . ?
N2 C6 C7 C8 -179.2(6) . . . . ?
C5 C6 C7 C8 -1.1(9) . . . . ?
C6 C7 C8 C9 1.5(10) . . . . ?
C10 C7 C8 C9 -177.0(7) . . . . ?
C7 C8 C9 C4 -0.4(11) . . . . ?
C5 C4 C9 C8 -1.0(10) . . . . ?
C3 C4 C9 C8 178.4(7) . . . . ?
C6 C7 C10 C11 -1.4(10) . . . . ?
C8 C7 C10 C11 177.1(7) . . . . ?
C7 C10 C11 C12 1.5(10) . . . . ?
C6 N2 C12 C11 -2.6(9) . . . . ?
Co1 N2 C12 C11 173.9(4) . . . . ?
C6 N2 C12 C13 175.5(5) . . . . ?
Co1 N2 C12 C13 -8.0(7) . . . . ?
C10 C11 C12 N2 0.6(9) . . . . ?
C10 C11 C12 C13 -177.1(6) . . . . ?
C14 N3 C13 C12 -169.6(5) . . . . ?
Co1 N3 C13 C12 1.3(7) . . . . ?
N2 C12 C13 N3 3.9(8) . . . . ?
C11 C12 C13 N3 -178.2(6) . . . . ?
C13 N3 C14 C19 39.3(7) . . . . ?
Co1 N3 C14 C19 -130.9(4) . . . . ?
C13 N3 C14 C15 -147.0(5) . . . . ?
Co1 N3 C14 C15 42.8(5) . . . . ?
C19 C14 C15 C16 -1.1(7) . . . . ?
N3 C14 C15 C16 -175.0(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C16 C17 C18 2.3(7) . . . . ?
C15 C16 C17 S1 -177.7(4) . . . . ?
C101 S1 C17 C16 -163.5(4) . . . . ?
C101 S1 C17 C18 16.4(5) . . . . ?
C16 C17 C18 C19 -3.7(7) . . . . ?
S1 C17 C18 C19 176.4(3) . . . . ?
C15 C14 C19 C18 -0.3(7) . . . . ?
N3 C14 C19 C18 173.4(4) . . . . ?
C17 C18 C19 C14 2.7(7) . . . . ?
C25 N4 C21 C22 1.9(9) . . . . ?
Co2 N4 C21 C22 -174.7(4) . . . . ?
N4 C21 C22 C23 -0.8(10) . . . . ?
C21 C22 C23 C24 -0.6(9) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C22 C23 C24 C29 -179.3(6) . . . . ?
C21 N4 C25 C24 -1.6(9) . . . . ?
Co2 N4 C25 C24 175.6(5) . . . . ?
C21 N4 C25 C26 175.2(5) . . . . ?
Co2 N4 C25 C26 -7.6(6) . . . . ?
C23 C24 C25 N4 0.2(9) . . . . ?
C29 C24 C25 N4 -179.6(6) . . . . ?
C23 C24 C25 C26 -176.4(5) . . . . ?
C29 C24 C25 C26 3.7(9) . . . . ?
C32 N5 C26 C27 2.8(9) . . . . ?
Co2 N5 C26 C27 -172.6(5) . . . . ?
C32 N5 C26 C25 -177.3(6) . . . . ?
Co2 N5 C26 C25 7.3(7) . . . . ?
N4 C25 C26 N5 1.0(8) . . . . ?
C24 C25 C26 N5 177.9(5) . . . . ?
N4 C25 C26 C27 -179.2(6) . . . . ?
C24 C25 C26 C27 -2.3(9) . . . . ?
N5 C26 C27 C30 -1.4(10) . . . . ?
C25 C26 C27 C30 178.7(6) . . . . ?
N5 C26 C27 C28 178.9(6) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C26 C27 C28 C29 2.6(10) . . . . ?
C30 C27 C28 C29 -177.0(7) . . . . ?
C27 C28 C29 C24 -1.1(10) . . . . ?
C25 C24 C29 C28 -2.1(9) . . . . ?
C23 C24 C29 C28 178.0(6) . . . . ?
C26 C27 C30 C31 0.1(10) . . . . ?
C28 C27 C30 C31 179.8(7) . . . . ?
C27 C30 C31 C32 -0.2(11) . . . . ?
C26 N5 C32 C31 -2.8(9) . . . . ?
Co2 N5 C32 C31 172.5(5) . . . . ?
C26 N5 C32 C33 174.3(6) . . . . ?
Co2 N5 C32 C33 -10.4(7) . . . . ?
C30 C31 C32 N5 1.5(10) . . . . ?
C30 C31 C32 C33 -175.1(7) . . . . ?
C34 N6 C33 C32 -174.6(6) . . . . ?
Co2 N6 C33 C32 -1.0(8) . . . . ?
N5 C32 C33 N6 7.0(9) . . . . ?
C31 C32 C33 N6 -176.1(7) . . . . ?
C33 N6 C34 C39 -148.2(7) . . . . ?
Co2 N6 C34 C39 38.8(8) . . . . ?
C33 N6 C34 C35 35.3(10) . . . . ?
Co2 N6 C34 C35 -137.7(5) . . . . ?
C39 C34 C35 C36 -0.2(10) . . . . ?
N6 C34 C35 C36 176.3(6) . . . . ?
C34 C35 C36 C37 1.8(11) . . . . ?
C35 C36 C37 C38 -2.0(10) . . . . ?
C35 C36 C37 S2 172.7(6) . . . . ?
C104 S2 C37 C36 34.6(7) . . . . ?
C104 S2 C37 C38 -150.6(5) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
S2 C37 C38 C39 -174.5(5) . . . . ?
C37 C38 C39 C34 1.1(10) . . . . ?
C35 C34 C39 C38 -1.3(10) . . . . ?
N6 C34 C39 C38 -177.9(6) . . . . ?
C45 N7 C41 C42 5.3(16) . . . . ?
Co3 N7 C41 C42 -169.8(9) . . . . ?
N7 C41 C42 C43 -0.7(19) . . . . ?
C41 C42 C43 C44 -0.9(19) . . . . ?
C42 C43 C44 C45 -2.2(19) . . . . ?
C42 C43 C44 C49 -177.6(12) . . . . ?
C41 N7 C45 C44 -8.7(16) . . . . ?
Co3 N7 C45 C44 167.6(10) . . . . ?
C41 N7 C45 C46 176.7(10) . . . . ?
Co3 N7 C45 C46 -7.0(12) . . . . ?
C43 C44 C45 N7 7.4(19) . . . . ?
C49 C44 C45 N7 -177.0(11) . . . . ?
C43 C44 C45 C46 -178.2(11) . . . . ?
C49 C44 C45 C46 -2.6(18) . . . . ?
C52 N8 C46 C47 -4.0(16) . . . . ?
Co3 N8 C46 C47 -176.2(9) . . . . ?
C52 N8 C46 C45 -175.4(9) . . . . ?
Co3 N8 C46 C45 12.5(13) . . . . ?
N7 C45 C46 N8 -2.7(15) . . . . ?
C44 C45 C46 N8 -177.6(10) . . . . ?
N7 C45 C46 C47 -174.4(11) . . . . ?
C44 C45 C46 C47 10.8(17) . . . . ?
N8 C46 C47 C50 9.1(17) . . . . ?
C45 C46 C47 C50 180.0(11) . . . . ?
N8 C46 C47 C48 178.9(11) . . . . ?
C45 C46 C47 C48 -10.2(17) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C50 C47 C48 C49 170.2(13) . . . . ?
C47 C48 C49 C44 7(2) . . . . ?
C45 C44 C49 C48 -6(2) . . . . ?
C43 C44 C49 C48 169.3(13) . . . . ?
C46 C47 C50 C51 -13.6(17) . . . . ?
C48 C47 C50 C51 177.6(12) . . . . ?
C47 C50 C51 C52 13.2(18) . . . . ?
C46 N8 C52 C51 3.0(15) . . . . ?
Co3 N8 C52 C51 174.6(8) . . . . ?
C46 N8 C52 C53 173.5(9) . . . . ?
Co3 N8 C52 C53 -14.8(11) . . . . ?
C50 C51 C52 N8 -7.7(16) . . . . ?
C50 C51 C52 C53 -176.4(10) . . . . ?
C54 N9 C53 C52 -172.1(7) . . . . ?
Co3 N9 C53 C52 1.2(9) . . . . ?
C54 N9 C53 C52' -160.6(8) . . . . ?
Co3 N9 C53 C52' 12.7(10) . . . . ?
N8 C52 C53 N9 7.6(12) . . . . ?
C51 C52 C53 N9 177.3(9) . . . . ?
C53 N9 C54 C59 38.6(10) . . . . ?
Co3 N9 C54 C59 -133.6(6) . . . . ?
C53 N9 C54 C55 -147.0(7) . . . . ?
Co3 N9 C54 C55 40.8(9) . . . . ?
C59 C54 C55 C56 -0.8(11) . . . . ?
N9 C54 C55 C56 -175.3(7) . . . . ?
C54 C55 C56 C57 2.7(12) . . . . ?
C55 C56 C57 C58 -2.4(11) . . . . ?
C55 C56 C57 S3 -178.5(6) . . . . ?
C107 S3 C57 C56 -158.0(5) . . . . ?
C107 S3 C57 C58 26.0(6) . . . . ?
C56 C57 C58 C59 0.1(10) . . . . ?
S3 C57 C58 C59 175.9(6) . . . . ?
C57 C58 C59 C54 1.9(11) . . . . ?
C55 C54 C59 C58 -1.5(11) . . . . ?
N9 C54 C59 C58 172.8(7) . . . . ?
C45' N7' C41' C42' 0.0(2) . . . . ?
Co3 N7' C41' C42' 176.8(12) . . . . ?
N7' C41' C42' C43' 0.0(2) . . . . ?
C41' C42' C43' C44' 0.0(2) . . . . ?
C42' C43' C44' C45' 0.0(2) . . . . ?
C42' C43' C44' C49' 168(2) . . . . ?
C41' N7' C45' C44' 0.0(2) . . . . ?
Co3 N7' C45' C44' -177.0(12) . . . . ?
C41' N7' C45' C46' -172.3(18) . . . . ?
Co3 N7' C45' C46' 10.7(17) . . . . ?
C43' C44' C45' N7' 0.0(2) . . . . ?
C49' C44' C45' N7' -169(2) . . . . ?
C43' C44' C45' C46' 172.2(18) . . . . ?
C49' C44' C45' C46' 3(2) . . . . ?
C52' N8' C46' C47' 0.0(2) . . . . ?
Co3 N8' C46' C47' 160.9(13) . . . . ?
C52' N8' C46' C45' -161.2(18) . . . . ?
Co3 N8' C46' C45' -0.3(17) . . . . ?
N7' C45' C46' N8' -6.7(19) . . . . ?
C44' C45' C46' N8' -179.5(11) . . . . ?
N7' C45' C46' C47' -168.9(11) . . . . ?
C44' C45' C46' C47' 18.3(18) . . . . ?
N8' C46' C47' C50' 0.0(2) . . . . ?
C45' C46' C47' C50' 160.6(18) . . . . ?
N8' C46' C47' C48' 169(2) . . . . ?
C45' C46' C47' C48' -30(2) . . . . ?
C46' C47' C48' C49' 22(4) . . . . ?
C50' C47' C48' C49' -171(2) . . . . ?
C47' C48' C49' C44' 0(5) . . . . ?
C45' C44' C49' C48' -12(4) . . . . ?
C43' C44' C49' C48' 180(2) . . . . ?
C46' C47' C50' C51' 0.0(2) . . . . ?
C48' C47' C50' C51' -168(2) . . . . ?
C47' C50' C51' C52' 0.0(2) . . . . ?
C46' N8' C52' C51' 0.0(2) . . . . ?
Co3 N8' C52' C51' -161.5(12) . . . . ?
C46' N8' C52' C53 -175.0(13) . . . . ?
Co3 N8' C52' C53 23.5(10) . . . . ?
C50' C51' C52' N8' 0.0(2) . . . . ?
C50' C51' C52' C53 172.8(18) . . . . ?
C65 N10 C61 C62 -1.8(14) . . . . ?
Co3 N10 C61 C62 -166.2(8) 2_656 . . . ?
N10 C61 C62 C63 -6.2(17) . . . . ?
C61 C62 C63 C64 10(2) . . . . ?
C62 C63 C64 C65 -5(2) . . . . ?
C62 C63 C64 C69 170.6(13) . . . . ?
C61 N10 C65 C64 6.3(16) . . . . ?
Co3 N10 C65 C64 173.9(9) 2_656 . . . ?
C61 N10 C65 C66 -174.5(11) . . . . ?
Co3 N10 C65 C66 -7.0(13) 2_656 . . . ?
C63 C64 C65 N10 -3(2) . . . . ?
C69 C64 C65 N10 -179.0(11) . . . . ?
C63 C64 C65 C66 178.1(14) . . . . ?
C69 C64 C65 C66 1.9(18) . . . . ?
C72 N11 C66 C67 1.2(18) . . . . ?
Co3 N11 C66 C67 -170.6(8) 2_656 . . . ?
C72 N11 C66 C65 179.4(12) . . . . ?
Co3 N11 C66 C65 7.6(14) 2_656 . . . ?
N10 C65 C66 N11 0.5(16) . . . . ?
C64 C65 C66 N11 179.7(9) . . . . ?
N10 C65 C66 C67 178.7(8) . . . . ?
C64 C65 C66 C67 -2.1(19) . . . . ?
N11 C66 C67 C70 -2.5(18) . . . . ?
C65 C66 C67 C70 179.4(13) . . . . ?
N11 C66 C67 C68 178.1(10) . . . . ?
C65 C66 C67 C68 0.0(18) . . . . ?
C66 C67 C68 C69 2(2) . . . . ?
C70 C67 C68 C69 -177.1(16) . . . . ?
C67 C68 C69 C64 -3(3) . . . . ?
C63 C64 C69 C68 -175.4(18) . . . . ?
C65 C64 C69 C68 0(2) . . . . ?
C66 C67 C70 C71 0(2) . . . . ?
C68 C67 C70 C71 179.7(11) . . . . ?
C67 C70 C71 C72 3(2) . . . . ?
C66 N11 C72 C71 2(2) . . . . ?
Co3 N11 C72 C71 174.1(8) 2_656 . . . ?
C66 N11 C72 C73 -178.5(8) . . . . ?
Co3 N11 C72 C73 -6.7(16) 2_656 . . . ?
C70 C71 C72 N11 -4(2) . . . . ?
C70 C71 C72 C73 176.6(13) . . . . ?
C74 N12 C73 C72 -171.1(9) . . . . ?
Co3 N12 C73 C72 -0.1(12) 2_656 . . . ?
N11 C72 C73 N12 4.3(17) . . . . ?
C71 C72 C73 N12 -176.7(12) . . . . ?
C73 N12 C74 C79 46.6(11) . . . . ?
Co3 N12 C74 C79 -123.4(7) 2_656 . . . ?
C73 N12 C74 C75 -138.2(8) . . . . ?
Co3 N12 C74 C75 51.7(8) 2_656 . . . ?
C79 C74 C75 C76 -2.7(11) . . . . ?
N12 C74 C75 C76 -178.0(6) . . . . ?
C74 C75 C76 C77 5.7(11) . . . . ?
C75 C76 C77 C78 -5.4(11) . . . . ?
C75 C76 C77 S4 178.6(6) . . . . ?
C110 S4 C77 C76 178.4(5) . . . . ?
C110 S4 C77 C78 2.6(7) . . . . ?
C76 C77 C78 C79 2.3(10) . . . . ?
S4 C77 C78 C79 177.9(5) . . . . ?
C77 C78 C79 C74 0.5(11) . . . . ?
C75 C74 C79 C78 -0.4(11) . . . . ?
N12 C74 C79 C78 174.8(6) . . . . ?
C85 N13 C81 C82 4.5(8) . . . . ?
Co2 N13 C81 C82 -172.5(4) 2_656 . . . ?
N13 C81 C82 C83 -3.7(9) . . . . ?
C81 C82 C83 C84 1.8(9) . . . . ?
C82 C83 C84 C85 -1.1(8) . . . . ?
C82 C83 C84 C89 -179.3(6) . . . . ?
C81 N13 C85 C84 -3.9(8) . . . . ?
Co2 N13 C85 C84 173.7(4) 2_656 . . . ?
C81 N13 C85 C86 174.8(5) . . . . ?
Co2 N13 C85 C86 -7.6(6) 2_656 . . . ?
C83 C84 C85 N13 2.3(8) . . . . ?
C89 C84 C85 N13 -179.4(5) . . . . ?
C83 C84 C85 C86 -176.3(5) . . . . ?
C89 C84 C85 C86 1.9(8) . . . . ?
C92 N14 C86 C87 1.7(9) . . . . ?
Co2 N14 C86 C87 -170.5(5) 2_656 . . . ?
C92 N14 C86 C85 -175.6(6) . . . . ?
Co2 N14 C86 C85 12.1(7) 2_656 . . . ?
N13 C85 C86 N14 -2.3(8) . . . . ?
C84 C85 C86 N14 176.5(5) . . . . ?
N13 C85 C86 C87 -179.7(5) . . . . ?
C84 C85 C86 C87 -1.0(8) . . . . ?
N14 C86 C87 C90 -0.3(10) . . . . ?
C85 C86 C87 C90 177.0(6) . . . . ?
N14 C86 C87 C88 -178.3(6) . . . . ?
C85 C86 C87 C88 -1.0(9) . . . . ?
C90 C87 C88 C89 -175.7(8) . . . . ?
C86 C87 C88 C89 2.0(11) . . . . ?
C87 C88 C89 C84 -1.1(11) . . . . ?
C83 C84 C89 C88 177.1(7) . . . . ?
C85 C84 C89 C88 -1.0(10) . . . . ?
C86 C87 C90 C91 -3.8(11) . . . . ?
C88 C87 C90 C91 174.0(8) . . . . ?
C87 C90 C91 C92 6.2(13) . . . . ?
C86 N14 C92 C91 0.7(10) . . . . ?
Co2 N14 C92 C91 172.8(5) 2_656 . . . ?
C86 N14 C92 C93 176.2(5) . . . . ?
Co2 N14 C92 C93 -11.8(8) 2_656 . . . ?
C90 C91 C92 N14 -4.6(11) . . . . ?
C90 C91 C92 C93 -179.2(7) . . . . ?
C94 N15 C93 C92 -172.8(6) . . . . ?
Co2 N15 C93 C92 -2.7(8) 2_656 . . . ?
N14 C92 C93 N15 9.1(9) . . . . ?
C91 C92 C93 N15 -176.0(7) . . . . ?
C93 N15 C94 C99 42.5(9) . . . . ?
Co2 N15 C94 C99 -126.4(6) 2_656 . . . ?
C93 N15 C94 C95 -135.3(7) . . . . ?
Co2 N15 C94 C95 55.7(8) 2_656 . . . ?
C99 C94 C95 C96 -1.3(10) . . . . ?
N15 C94 C95 C96 176.6(6) . . . . ?
C94 C95 C96 C97 2.9(10) . . . . ?
C95 C96 C97 C98 1.1(10) . . . . ?
C95 C96 C97 S5 -176.7(5) . . . . ?
C113 S5 C97 C98 7.7(7) . . . . ?
C113 S5 C97 C96 -174.7(5) . . . . ?
C96 C97 C98 C99 -6.6(10) . . . . ?
S5 C97 C98 C99 170.9(5) . . . . ?
C95 C94 C99 C98 -4.5(11) . . . . ?
N15 C94 C99 C98 177.7(6) . . . . ?
C97 C98 C99 C94 8.5(11) . . . . ?
C17 S1 C101 C115 -128.7(5) . . . . ?
C17 S1 C101 C102 62.9(5) . . . . ?
C115 C101 C102 C116 10.3(8) . . . . ?
S1 C101 C102 C116 178.3(4) . . . . ?
C115 C101 C102 C103 -156.1(6) . . . . ?
S1 C101 C102 C103 11.9(8) . . . . ?
C116 C102 C103 C104 -8.8(8) . . . . ?
C101 C102 C103 C104 157.3(6) . . . . ?
C102 C103 C104 C105 0.1(8) . . . . ?
C102 C103 C104 S2 -169.2(4) . . . . ?
C37 S2 C104 C103 -137.8(4) . . . . ?
C37 S2 C104 C105 52.7(5) . . . . ?
C103 C104 C105 C117 9.2(8) . . . . ?
S2 C104 C105 C117 178.0(4) . . . . ?
C103 C104 C105 C106 -158.7(6) . . . . ?
S2 C104 C105 C106 10.1(9) . . . . ?
C117 C105 C106 C107 -10.7(8) . . . . ?
C104 C105 C106 C107 157.5(6) . . . . ?
C105 C106 C107 C108 -0.9(9) . . . . ?
C105 C106 C107 S3 -169.1(4) . . . . ?
C57 S3 C107 C106 -140.2(5) . . . . ?
C57 S3 C107 C108 51.6(5) . . . . ?
C106 C107 C108 C118 11.1(8) . . . . ?
S3 C107 C108 C118 178.9(4) . . . . ?
C106 C107 C108 C109 -153.6(6) . . . . ?
S3 C107 C108 C109 14.1(9) . . . . ?
C118 C108 C109 C110 -6.4(8) . . . . ?
C107 C108 C109 C110 157.7(6) . . . . ?
C108 C109 C110 C111 -2.0(8) . . . . ?
C108 C109 C110 S4 -170.4(4) . . . . ?
C77 S4 C110 C109 -127.9(5) . . . . ?
C77 S4 C110 C111 63.9(5) . . . . ?
C109 C110 C111 C119 9.9(8) . . . . ?
S4 C110 C111 C119 177.8(4) . . . . ?
C109 C110 C111 C112 -156.4(6) . . . . ?
S4 C110 C111 C112 11.4(8) . . . . ?
C119 C111 C112 C113 -8.2(7) . . . . ?
C110 C111 C112 C113 158.4(6) . . . . ?
C111 C112 C113 C114 -2.0(8) . . . . ?
C111 C112 C113 S5 -167.6(4) . . . . ?
C97 S5 C113 C112 -128.0(4) . . . . ?
C97 S5 C113 C114 65.5(5) . . . . ?
C112 C113 C114 C120 10.8(7) . . . . ?
S5 C113 C114 C120 176.1(3) . . . . ?
C112 C113 C114 C115 -156.1(6) . . . . ?
S5 C113 C114 C115 9.1(7) . . . . ?
C102 C101 C115 C114 -0.6(9) . . . . ?
S1 C101 C115 C114 -169.0(5) . . . . ?
C120 C114 C115 C101 -9.1(8) . . . . ?
C113 C114 C115 C101 157.2(5) . . . . ?
C103 C102 C116 C120 157.1(5) . . . . ?
C101 C102 C116 C120 -10.9(8) . . . . ?
C103 C102 C116 C117 8.2(8) . . . . ?
C101 C102 C116 C117 -159.8(5) . . . . ?
C106 C105 C117 C118 11.8(7) . . . . ?
C104 C105 C117 C118 -158.4(5) . . . . ?
C106 C105 C117 C116 160.0(5) . . . . ?
C104 C105 C117 C116 -10.1(7) . . . . ?
C102 C116 C117 C118 153.7(5) . . . . ?
C120 C116 C117 C118 -0.1(6) . . . . ?
C102 C116 C117 C105 1.6(8) . . . . ?
C120 C116 C117 C105 -152.3(5) . . . . ?
C105 C117 C118 C108 -1.2(9) . . . . ?
C116 C117 C118 C108 -153.2(5) . . . . ?
C105 C117 C118 C119 151.9(5) . . . . ?
C116 C117 C118 C119 -0.1(6) . . . . ?
C109 C108 C118 C117 156.6(5) . . . . ?
C107 C108 C118 C117 -10.4(8) . . . . ?
C109 C108 C118 C119 6.3(8) . . . . ?
C107 C108 C118 C119 -160.7(5) . . . . ?
C110 C111 C119 C120 -159.1(5) . . . . ?
C112 C111 C119 C120 9.4(7) . . . . ?
C110 C111 C119 C118 -10.0(8) . . . . ?
C112 C111 C119 C118 158.5(5) . . . . ?
C117 C118 C119 C120 0.4(6) . . . . ?
C108 C118 C119 C120 155.4(5) . . . . ?
C117 C118 C119 C111 -153.1(5) . . . . ?
C108 C118 C119 C111 1.9(8) . . . . ?
C111 C119 C120 C114 0.2(8) . . . . ?
C118 C119 C120 C114 -152.9(5) . . . . ?
C111 C119 C120 C116 152.6(5) . . . . ?
C118 C119 C120 C116 -0.5(6) . . . . ?
C115 C114 C120 C119 158.8(5) . . . . ?
C113 C114 C120 C119 -10.1(7) . . . . ?
C115 C114 C120 C116 8.8(7) . . . . ?
C113 C114 C120 C116 -160.0(4) . . . . ?
C102 C116 C120 C119 -152.8(5) . . . . ?
C117 C116 C120 C119 0.4(6) . . . . ?
C102 C116 C120 C114 1.5(8) . . . . ?
C117 C116 C120 C114 154.6(5) . . . . ?
