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#$Date: 2024-09-06 03:50:08 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294565 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716577.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_7716577
loop_
_publ_author_name
'Juráková, Jana'
'Santana, Vinicius Tadeu'
'Pavlik, Ján'
'Moncoľ, Ján'
'Nemec, Ivan'
'Clemente-León, Miguel'
'Kuppusamy, Senthil Kumar'
'Ruben, Mario'
'Čižmár, Erik'
'Šalitroš, Ivan'
_publ_section_title
;
 Magnetic anisotropy and slow relaxation of magnetisation in double salts
 containing four- and six-coordinate cobalt(II) complex ions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12962
_journal_page_last               12972
_journal_paper_doi               10.1039/d4dt01509f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C94 H128 Co2 N16 O4'
_chemical_formula_weight         1663.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.315(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8535(6)
_cell_length_b                   27.2121(5)
_cell_length_c                   18.7151(4)
_cell_measurement_reflns_used    32435
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.6790
_cell_measurement_theta_min      2.4100
_cell_volume                     9285.3(4)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPAD
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris 300K Pilatus3R'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            170652
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.602
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_min         4.481
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_type              'Xenocs Cu tube'
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         16373
_refine_ls_number_restraints     1171
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.1086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1343P)²+33.6816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2926
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12996
_reflns_number_total             16373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01509f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7716575--7716578.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716577
_shelx_shelxl_version_number     2019/2
_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   0.498
_shelx_estimated_absorpt_t_max   0.642
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.51307(5) 0.28737(3) 0.59148(5) 0.0392(2) Uani 1 1 d . . . . .
Co2 Co 0.43279(7) 0.01526(4) 0.69992(6) 0.0581(3) Uani 1 1 d . . . . .
O1 O 0.2881(4) -0.0881(4) 0.7367(4) 0.137(3) Uani 1 1 d . . . . .
O2 O 0.5757(3) -0.04790(18) 0.6016(3) 0.0804(15) Uani 1 1 d . . . . .
O3 O 0.5997(3) 0.05650(18) 0.9211(3) 0.0699(13) Uani 1 1 d . . . . .
O4 O 0.3042(4) 0.1305(2) 0.5529(3) 0.101(2) Uani 1 1 d . . . . .
N1 N 0.4089(2) 0.31628(16) 0.5752(3) 0.0417(10) Uani 1 1 d . . . . .
N2 N 0.5277(3) 0.36360(17) 0.5922(3) 0.0427(10) Uani 1 1 d . . . . .
N3 N 0.6250(3) 0.29547(17) 0.6068(3) 0.0446(10) Uani 1 1 d . . . . .
N6 N 0.5390(3) 0.27113(16) 0.7098(3) 0.0455(11) Uani 1 1 d . . . . .
N4 N 0.4727(3) 0.26726(16) 0.4733(3) 0.0418(10) Uani 1 1 d . . . . .
N7 N 0.3753(4) -0.0360(2) 0.7224(3) 0.0693(15) Uani 1 1 d . . . . .
N8 N 0.4885(4) -0.0125(2) 0.6422(3) 0.0669(15) Uani 1 1 d . . . . .
N9 N 0.5052(3) 0.04427(18) 0.7966(3) 0.0604(14) Uani 1 1 d . . . . .
N10 N 0.3649(4) 0.0663(2) 0.6395(3) 0.0677(16) Uani 1 1 d . . . . .
N11 N 0.3424(3) 0.38066(16) 0.5846(3) 0.0443(10) Uani 1 1 d . . . . .
N12 N 0.7182(3) 0.3460(2) 0.6180(4) 0.0647(15) Uani 1 1 d . . . . .
N13 N 0.5784(3) 0.21513(17) 0.8046(3) 0.0485(11) Uani 1 1 d . . . . .
N14 N 0.4282(3) 0.20955(16) 0.3817(3) 0.0483(11) Uani 1 1 d . . . . .
N5 N 0.5057(3) 0.21091(16) 0.5932(3) 0.0435(10) Uani 1 1 d . . . . .
C1 C 0.3013(3) 0.3393(2) 0.5812(3) 0.0433(12) Uani 1 1 d . . . . .
C2 C 0.2316(3) 0.3331(2) 0.5817(4) 0.0558(15) Uani 1 1 d . . . . .
H2 H 0.203558 0.360194 0.586522 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2052(4) 0.2849(2) 0.5748(4) 0.0604(16) Uani 1 1 d . . . . .
H3 H 0.158726 0.278789 0.576504 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2464(3) 0.2453(2) 0.5654(4) 0.0528(14) Uani 1 1 d . . . . .
H4 H 0.226156 0.213174 0.558989 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3148(3) 0.2513(2) 0.5650(3) 0.0451(12) Uani 1 1 d . . . . .
H5 H 0.342324 0.224125 0.559392 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3426(3) 0.2997(2) 0.5733(3) 0.0421(11) Uani 1 1 d . . . . .
C7 C 0.4068(3) 0.3651(2) 0.5814(3) 0.0429(12) Uani 1 1 d . . . . .
C8 C 0.4709(3) 0.3935(2) 0.5833(3) 0.0417(11) Uani 1 1 d . . . . .
C9 C 0.4767(3) 0.4439(2) 0.5759(3) 0.0435(12) Uani 1 1 d . . . . .
H9 H 0.436532 0.465024 0.569196 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5421(3) 0.4625(2) 0.5786(3) 0.0487(13) Uani 1 1 d . . . . .
H10 H 0.547543 0.496943 0.574918 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5999(3) 0.4317(2) 0.5864(3) 0.0467(13) Uani 1 1 d . . . . .
H11 H 0.644570 0.444438 0.586606 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5910(3) 0.3818(2) 0.5940(3) 0.0433(12) Uani 1 1 d . . . . .
C13 C 0.6459(3) 0.3420(2) 0.6046(4) 0.0493(13) Uani 1 1 d . . . . .
C14 C 0.7450(4) 0.2984(3) 0.6245(5) 0.0662(18) Uani 1 1 d . . . . .
C15 C 0.8140(4) 0.2803(3) 0.6375(6) 0.085(3) Uani 1 1 d . . . . .
H15 H 0.853769 0.301502 0.642676 0.102 Uiso 1 1 calc R U . . .
C16 C 0.8221(4) 0.2299(3) 0.6425(6) 0.082(2) Uani 1 1 d . . . . .
H16 H 0.868138 0.216057 0.649279 0.099 Uiso 1 1 calc R U . . .
C17 C 0.7649(4) 0.1985(3) 0.6379(4) 0.0638(17) Uani 1 1 d . . . . .
H17 H 0.773238 0.164059 0.641567 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6965(4) 0.2162(2) 0.6282(4) 0.0547(14) Uani 1 1 d . . . . .
H18 H 0.658526 0.194901 0.627862 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6859(3) 0.2674(2) 0.6189(3) 0.0488(13) Uani 1 1 d . . . . .
C20 C 0.5631(3) 0.2953(2) 0.7801(3) 0.0453(12) Uani 1 1 d . . . . .
C21 C 0.5656(3) 0.3456(2) 0.7962(3) 0.0480(13) Uani 1 1 d . . . . .
H21 H 0.549791 0.369283 0.755573 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5916(4) 0.3595(2) 0.8731(4) 0.0557(15) Uani 1 1 d . . . . .
H22 H 0.592870 0.393430 0.885735 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6163(4) 0.3248(2) 0.9328(4) 0.0570(16) Uani 1 1 d . . . . .
H23 H 0.633775 0.335850 0.985228 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6161(4) 0.2753(2) 0.9185(3) 0.0550(15) Uani 1 1 d . . . . .
H24 H 0.634238 0.251969 0.959508 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5876(4) 0.2611(2) 0.8400(3) 0.0478(13) Uani 1 1 d . . . . .
C26 C 0.5488(3) 0.2233(2) 0.7268(3) 0.0465(13) Uani 1 1 d . . . . .
C27 C 0.5257(3) 0.1876(2) 0.6618(3) 0.0468(13) Uani 1 1 d . . . . .
C28 C 0.5220(4) 0.1366(2) 0.6651(4) 0.0566(16) Uani 1 1 d . . . . .
H28 H 0.535024 0.120152 0.713542 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4988(4) 0.1104(2) 0.5964(4) 0.0605(17) Uani 1 1 d . . . . .
H29 H 0.497504 0.075550 0.597551 0.073 Uiso 1 1 calc R U . . .
C30 C 0.4773(4) 0.1348(2) 0.5252(4) 0.0559(16) Uani 1 1 d . . . . .
H30 H 0.460711 0.116957 0.477721 0.067 Uiso 1 1 calc R U . . .
C31 C 0.4807(3) 0.18563(19) 0.5257(3) 0.0430(12) Uani 1 1 d . . . . .
C32 C 0.4602(3) 0.21960(19) 0.4591(3) 0.0424(12) Uani 1 1 d . . . . .
C33 C 0.4474(3) 0.2905(2) 0.4016(3) 0.0450(13) Uani 1 1 d . . . . .
C34 C 0.4441(4) 0.3400(2) 0.3820(3) 0.0507(14) Uani 1 1 d . . . . .
H34 H 0.461601 0.364807 0.420790 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4143(4) 0.3518(2) 0.3037(4) 0.0566(15) Uani 1 1 d . . . . .
H35 H 0.412021 0.385247 0.288589 0.068 Uiso 1 1 calc R U . . .
C36 C 0.3873(4) 0.3155(3) 0.2461(4) 0.0614(17) Uani 1 1 d . . . . .
H36 H 0.366815 0.325187 0.192950 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3896(4) 0.2660(2) 0.2644(4) 0.0576(16) Uani 1 1 d . . . . .
H37 H 0.371855 0.241371 0.225453 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4198(3) 0.2547(2) 0.3437(3) 0.0482(13) Uani 1 1 d . . . . .
C39 C 0.3312(5) -0.0598(4) 0.7286(4) 0.075(2) Uani 1 1 d . . . . .
C40 C 0.5301(4) -0.0298(2) 0.6227(4) 0.0597(16) Uani 1 1 d . . . . .
C41 C 0.5515(4) 0.0502(2) 0.8578(4) 0.0543(15) Uani 1 1 d . . . . .
C42 C 0.3340(4) 0.0973(2) 0.5960(4) 0.0655(19) Uani 1 1 d . . . . .
C43 C 0.7685(4) 0.3914(3) 0.6349(4) 0.0709(18) Uani 1 1 d . . . . .
H43A H 0.747945 0.417895 0.656512 0.085 Uiso 1 1 calc R U . . .
H43B H 0.817512 0.382801 0.674534 0.085 Uiso 1 1 calc R U . . .
C44 C 0.7760(4) 0.4091(3) 0.5649(5) 0.0754(19) Uani 1 1 d . . . . .
H44A H 0.727013 0.417169 0.524753 0.091 Uiso 1 1 calc R U . . .
H44B H 0.797893 0.383051 0.543954 0.091 Uiso 1 1 calc R U . . .
C45 C 0.8252(4) 0.4553(3) 0.5838(4) 0.0712(19) Uani 1 1 d . . . . .
H45A H 0.871552 0.447980 0.628772 0.085 Uiso 1 1 calc R U . . .
H45B H 0.800212 0.482141 0.599369 0.085 Uiso 1 1 calc R U . . .
C46 C 0.8436(5) 0.4731(3) 0.5152(5) 0.081(2) Uani 1 1 d . . . . .
H46A H 0.797206 0.479557 0.469938 0.097 Uiso 1 1 calc R U . . .
H46B H 0.869572 0.446423 0.500513 0.097 Uiso 1 1 calc R U . . .
C47 C 0.8921(4) 0.5206(3) 0.5331(5) 0.077(2) Uani 1 1 d . . . . .
H47A H 0.866016 0.547898 0.546182 0.093 Uiso 1 1 calc R U . . .
H47B H 0.938591 0.514710 0.578538 0.093 Uiso 1 1 calc R U . . .
C48 C 0.9090(5) 0.5351(4) 0.4631(5) 0.085(2) Uani 1 1 d . . . . .
H48A H 0.862064 0.540257 0.417879 0.102 Uiso 1 1 calc R U . . .
H48B H 0.934654 0.507443 0.450393 0.102 Uiso 1 1 calc R U . . .
C49 C 0.9560(4) 0.5815(3) 0.4744(5) 0.078(2) Uani 1 1 d . . . . .
H49A H 1.003641 0.576186 0.518542 0.094 Uiso 1 1 calc R U . . .
H49B H 0.931089 0.609181 0.488368 0.094 Uiso 1 1 calc R U . . .
C50 C 0.9702(5) 0.5959(4) 0.4021(5) 0.098(3) Uani 1 1 d . . . . .
H50A H 0.994277 0.567657 0.388507 0.117 Uiso 1 1 calc R U . . .
H50B H 0.921995 0.600503 0.358435 0.117 Uiso 1 1 calc R U . . .
C51 C 1.0149(5) 0.6402(4) 0.4060(6) 0.094(3) Uani 1 1 d . . . . .
H51A H 1.026606 0.641207 0.359258 0.113 Uiso 1 1 calc R U . . .
H51B H 1.061808 0.637633 0.452145 0.113 Uiso 1 1 calc R U . . .
C52 C 0.9769(5) 0.6877(4) 0.4109(6) 0.102(3) Uani 1 1 d . . . . .
H52A H 0.926737 0.687707 0.369534 0.123 Uiso 1 1 calc R U . . .
H52B H 0.972241 0.688898 0.461639 0.123 Uiso 1 1 calc R U . . .
C53 C 1.0159(5) 0.7327(4) 0.4026(6) 0.101(3) Uani 1 1 d . . . . .
H53A H 1.019914 0.732104 0.351569 0.121 Uiso 1 1 calc R U . . .
H53B H 1.066211 0.732912 0.443725 0.121 Uiso 1 1 calc R U . . .
C54 C 0.9748(8) 0.7805(5) 0.4091(9) 0.152(5) Uani 1 1 d . . . . .
H54A H 0.928132 0.783026 0.363769 0.228 Uiso 1 1 calc R U . . .
H54B H 1.005185 0.809282 0.410945 0.228 Uiso 1 1 calc R U . . .
H54C H 0.965325 0.779256 0.456645 0.228 Uiso 1 1 calc R U . . .
C55 C 0.3203(3) 0.4306(2) 0.5983(4) 0.0488(13) Uani 1 1 d . . . . .
H55A H 0.267161 0.430522 0.587029 0.059 Uiso 1 1 calc R U . . .
H55B H 0.328334 0.453801 0.561679 0.059 Uiso 1 1 calc R U . . .
C56 C 0.3620(4) 0.4488(2) 0.6808(4) 0.0525(14) Uani 1 1 d . . . . .
H56A H 0.412393 0.458092 0.687610 0.063 Uiso 1 1 calc R U . . .
H56B H 0.365707 0.421891 0.717842 0.063 Uiso 1 1 calc R U . . .
C57 C 0.3239(4) 0.4934(2) 0.6995(4) 0.0639(16) Uani 1 1 d D . . . .
H57A H 0.361203 0.515103 0.737168 0.077 Uiso 0.675(8) 1 d R U P A 1
H57B H 0.297673 0.512492 0.651368 0.077 Uiso 0.675(8) 1 d R U P A 1
H57C H 0.359393 0.510052 0.746338 0.077 Uiso 0.325(8) 1 d R U P A 2
H57D H 0.310273 0.516982 0.655688 0.077 Uiso 0.325(8) 1 d R U P A 2
C58 C 0.2690(4) 0.4763(4) 0.7338(6) 0.059(3) Uani 0.675(8) 1 d D . P A 1
H58A H 0.238748 0.449442 0.700988 0.071 Uiso 0.675(8) 1 calc R U P A 1
H58B H 0.296762 0.462673 0.786371 0.071 Uiso 0.675(8) 1 calc R U P A 1
C59 C 0.2177(5) 0.5169(4) 0.7399(7) 0.072(3) Uani 0.675(8) 1 d D . P A 1
H59A H 0.191414 0.531847 0.688004 0.087 Uiso 0.675(8) 1 calc R U P A 1
H59B H 0.247345 0.542966 0.775403 0.087 Uiso 0.675(8) 1 calc R U P A 1
C60 C 0.1613(6) 0.4972(6) 0.7703(8) 0.092(4) Uani 0.675(8) 1 d D . P A 1
H60A H 0.131061 0.472114 0.733133 0.110 Uiso 0.675(8) 1 calc R U P A 1
H60B H 0.188501 0.480246 0.820354 0.110 Uiso 0.675(8) 1 calc R U P A 1
C61 C 0.1099(8) 0.5341(6) 0.7831(11) 0.116(5) Uani 0.675(8) 1 d D . P A 1
H61A H 0.081821 0.551052 0.733374 0.139 Uiso 0.675(8) 1 calc R U P A 1
H61B H 0.139374 0.559117 0.820952 0.139 Uiso 0.675(8) 1 calc R U P A 1
C62 C 0.0557(9) 0.5105(6) 0.8134(12) 0.147(6) Uani 0.675(8) 1 d D . P A 1
H62A H 0.020825 0.489896 0.771414 0.176 Uiso 0.675(8) 1 calc R U P A 1
H62B H 0.083532 0.488411 0.857188 0.176 Uiso 0.675(8) 1 calc R U P A 1
C63 C 0.0112(12) 0.5464(7) 0.8411(15) 0.195(8) Uani 0.675(8) 1 d D . P A 1
H63A H -0.017087 0.568726 0.797857 0.234 Uiso 0.675(8) 1 calc R U P A 1
H63B H 0.045343 0.566699 0.884153 0.234 Uiso 0.675(8) 1 calc R U P A 1
C64 C -0.0420(11) 0.5193(8) 0.8693(14) 0.214(8) Uani 0.675(8) 1 d D . P A 1
H64A H -0.078856 0.501559 0.824836 0.257 Uiso 0.675(8) 1 calc R U P A 1
H64B H -0.014141 0.494599 0.908784 0.257 Uiso 0.675(8) 1 calc R U P A 1
C65 C -0.0821(15) 0.5538(9) 0.9048(18) 0.277(12) Uani 0.675(8) 1 d D . P A 1
H65A H -0.111390 0.577880 0.864995 0.332 Uiso 0.675(8) 1 calc R U P A 1
H65B H -0.045424 0.572223 0.948562 0.332 Uiso 0.675(8) 1 calc R U P A 1
C66 C -0.1330(10) 0.5252(13) 0.9344(11) 0.258(12) Uani 0.675(8) 1 d D . P A 1
H66A H -0.157459 0.548329 0.956451 0.387 Uiso 0.675(8) 1 calc R U P A 1
H66B H -0.169927 0.507443 0.890965 0.387 Uiso 0.675(8) 1 calc R U P A 1
H66C H -0.103992 0.501788 0.974492 0.387 Uiso 0.675(8) 1 calc R U P A 1
C58A C 0.2533(9) 0.4809(7) 0.7111(16) 0.059(3) Uani 0.325(8) 1 d D . P A 2
H58C H 0.221597 0.459460 0.668319 0.071 Uiso 0.325(8) 1 calc R U P A 2
H58D H 0.265716 0.463124 0.760819 0.071 Uiso 0.325(8) 1 calc R U P A 2
C59A C 0.2122(12) 0.5287(9) 0.7121(16) 0.072(3) Uani 0.325(8) 1 d D . P A 2
H59C H 0.186660 0.541030 0.658262 0.087 Uiso 0.325(8) 1 calc R U P A 2
H59D H 0.247807 0.554067 0.742441 0.087 Uiso 0.325(8) 1 calc R U P A 2
C60A C 0.1559(14) 0.5200(10) 0.7484(18) 0.092(4) Uani 0.325(8) 1 d D . P A 2
H60C H 0.117085 0.497717 0.714244 0.110 Uiso 0.325(8) 1 calc R U P A 2
H60D H 0.180595 0.503414 0.799262 0.110 Uiso 0.325(8) 1 calc R U P A 2
C61A C 0.1205(17) 0.5669(11) 0.760(2) 0.116(5) Uani 0.325(8) 1 d D . P A 2
H61C H 0.095163 0.583293 0.709544 0.139 Uiso 0.325(8) 1 calc R U P A 2
H61D H 0.159267 0.589365 0.794169 0.139 Uiso 0.325(8) 1 calc R U P A 2
C62A C 0.0650(18) 0.5577(11) 0.798(2) 0.147(6) Uani 0.325(8) 1 d D . P A 2
H62C H 0.024181 0.537405 0.761916 0.176 Uiso 0.325(8) 1 calc R U P A 2
H62D H 0.089379 0.538852 0.846463 0.176 Uiso 0.325(8) 1 calc R U P A 2
C63A C 0.034(2) 0.6055(13) 0.816(3) 0.195(8) Uani 0.325(8) 1 d D . P A 2
H63C H 0.014189 0.626129 0.768472 0.234 Uiso 0.325(8) 1 calc R U P A 2
H63D H 0.073551 0.624065 0.856344 0.234 Uiso 0.325(8) 1 calc R U P A 2
C64A C -0.0280(19) 0.5957(15) 0.844(3) 0.214(8) Uani 0.325(8) 1 d D . P A 2
H64C H -0.074320 0.589691 0.798902 0.257 Uiso 0.325(8) 1 calc R U P A 2
H64D H -0.016044 0.565497 0.876678 0.257 Uiso 0.325(8) 1 calc R U P A 2
C65A C -0.040(2) 0.638(2) 0.893(3) 0.277(12) Uani 0.325(8) 1 d D . P A 2
H65C H -0.042128 0.669622 0.864717 0.332 Uiso 0.325(8) 1 calc R U P A 2
H65D H 0.002886 0.640096 0.943249 0.332 Uiso 0.325(8) 1 calc R U P A 2
C66A C -0.1104(18) 0.632(3) 0.907(2) 0.258(12) Uani 0.325(8) 1 d D . P A 2
H66D H -0.116132 0.659231 0.937178 0.387 Uiso 0.325(8) 1 calc R U P A 2
H66E H -0.152610 0.630343 0.856403 0.387 Uiso 0.325(8) 1 calc R U P A 2
H66F H -0.107629 0.600837 0.934881 0.387 Uiso 0.325(8) 1 calc R U P A 2
C67 C 0.4009(4) 0.1639(2) 0.3375(4) 0.0549(15) Uani 1 1 d . . . . .
H67A H 0.421149 0.135399 0.372356 0.066 Uiso 1 1 calc R U . . .
H67B H 0.418660 0.161908 0.295037 0.066 Uiso 1 1 calc R U . . .
C68 C 0.3185(4) 0.1607(3) 0.3031(4) 0.0711(18) Uani 1 1 d . . . . .
H68A H 0.298424 0.190933 0.272744 0.085 Uiso 1 1 calc R U . . .
H68B H 0.303402 0.132577 0.266594 0.085 Uiso 1 1 calc R U . . .
C69 C 0.2863(5) 0.1547(4) 0.3607(5) 0.082(2) Uani 1 1 d . . . . .
H69A H 0.300546 0.182855 0.397182 0.098 Uiso 1 1 calc R U . . .
H69B H 0.305607 0.124348 0.391075 0.098 Uiso 1 1 calc R U . . .
C70 C 0.1999(4) 0.1516(4) 0.3200(5) 0.097(3) Uani 1 1 d D . . . .
H70A H 0.179930 0.185364 0.308185 0.116 Uiso 0.229(8) 1 d R U P B 1
H70B H 0.185770 0.133854 0.269995 0.116 Uiso 0.229(8) 1 d R U P B 1
H70C H 0.181860 0.180064 0.284475 0.116 Uiso 0.771(8) 1 d R U P B 2
H70D H 0.186160 0.121454 0.287865 0.116 Uiso 0.771(8) 1 d R U P B 2
C71 C 0.1664(13) 0.127(2) 0.3721(16) 0.110(5) Uani 0.229(8) 1 d D . P B 1
H71A H 0.192854 0.095362 0.392235 0.132 Uiso 0.229(8) 1 calc R U P B 1
H71B H 0.173660 0.148013 0.417234 0.132 Uiso 0.229(8) 1 calc R U P B 1
C72 C 0.0841(14) 0.115(2) 0.3293(16) 0.114(5) Uani 0.229(8) 1 d D . P B 1
H72A H 0.077797 0.087235 0.293931 0.137 Uiso 0.229(8) 1 calc R U P B 1
H72B H 0.059613 0.144259 0.297195 0.137 Uiso 0.229(8) 1 calc R U P B 1
C73 C 0.0465(15) 0.104(3) 0.3853(17) 0.148(7) Uani 0.229(8) 1 d D . P B 1
H73A H 0.069075 0.073723 0.415376 0.178 Uiso 0.229(8) 1 calc R U P B 1
H73B H 0.055023 0.131079 0.422543 0.178 Uiso 0.229(8) 1 calc R U P B 1
C74 C -0.0365(13) 0.095(2) 0.342(2) 0.176(7) Uani 0.229(8) 1 d D . P B 1
H74A H -0.045720 0.077087 0.293402 0.211 Uiso 0.229(8) 1 calc R U P B 1
H74B H -0.061195 0.127675 0.327743 0.211 Uiso 0.229(8) 1 calc R U P B 1
C75 C -0.070(2) 0.0667(16) 0.391(3) 0.183(6) Uani 0.229(8) 1 d D . P B 1
H75A H -0.098410 0.038360 0.360372 0.219 Uiso 0.229(8) 1 calc R U P B 1
H75B H -0.030642 0.053945 0.438401 0.219 Uiso 0.229(8) 1 calc R U P B 1
C76 C -0.121(3) 0.0999(16) 0.414(3) 0.165(6) Uani 0.229(8) 1 d D . P B 1
H76A H -0.155286 0.117464 0.366913 0.198 Uiso 0.229(8) 1 calc R U P B 1
H76B H -0.091749 0.124722 0.451696 0.198 Uiso 0.229(8) 1 calc R U P B 1
C77 C -0.167(2) 0.0701(18) 0.449(3) 0.143(5) Uani 0.229(8) 1 d D . P B 1
H77A H -0.212296 0.058491 0.407183 0.172 Uiso 0.229(8) 1 calc R U P B 1
H77B H -0.138053 0.040785 0.476055 0.172 Uiso 0.229(8) 1 calc R U P B 1
C78 C -0.186(3) 0.100(2) 0.507(3) 0.147(6) Uani 0.229(8) 1 d D . P B 1
H78A H -0.214399 0.080101 0.528707 0.220 Uiso 0.229(8) 1 calc R U P B 1
H78B H -0.140694 0.111324 0.549899 0.220 Uiso 0.229(8) 1 calc R U P B 1
H78C H -0.214919 0.129026 0.481043 0.220 Uiso 0.229(8) 1 calc R U P B 1
C71A C 0.1607(5) 0.1513(7) 0.3760(6) 0.110(5) Uani 0.771(8) 1 d D . P B 2
H71C H 0.174203 0.180921 0.409376 0.132 Uiso 0.771(8) 1 calc R U P B 2
H71D H 0.175326 0.121903 0.409826 0.132 Uiso 0.771(8) 1 calc R U P B 2
C72A C 0.0775(5) 0.1506(7) 0.3271(6) 0.114(5) Uani 0.771(8) 1 d D . P B 2
H72C H 0.063785 0.178809 0.290762 0.137 Uiso 0.771(8) 1 calc R U P B 2
H72D H 0.063987 0.119986 0.296041 0.137 Uiso 0.771(8) 1 calc R U P B 2
C73A C 0.0357(5) 0.1535(9) 0.3808(7) 0.148(7) Uani 0.771(8) 1 d D . P B 2
H73C H 0.051100 0.125762 0.418080 0.178 Uiso 0.771(8) 1 calc R U P B 2
H73D H 0.049245 0.184378 0.411205 0.178 Uiso 0.771(8) 1 calc R U P B 2
C74A C -0.0480(5) 0.1519(11) 0.3364(8) 0.176(7) Uani 0.771(8) 1 d D . P B 2
H74C H -0.062953 0.119239 0.311750 0.211 Uiso 0.771(8) 1 calc R U P B 2
H74D H -0.063541 0.177083 0.294887 0.211 Uiso 0.771(8) 1 calc R U P B 2
C75A C -0.0850(6) 0.1615(11) 0.3935(8) 0.183(6) Uani 0.771(8) 1 d D . P B 2
H75C H -0.072219 0.134685 0.432254 0.219 Uiso 0.771(8) 1 calc R U P B 2
H75D H -0.065813 0.192632 0.421681 0.219 Uiso 0.771(8) 1 calc R U P B 2
C76A C -0.1688(6) 0.1650(9) 0.3520(8) 0.165(6) Uani 0.771(8) 1 d D . P B 2
H76C H -0.187584 0.134409 0.322121 0.198 Uiso 0.771(8) 1 calc R U P B 2
H76D H -0.181390 0.192600 0.314415 0.198 Uiso 0.771(8) 1 calc R U P B 2
C77A C -0.2074(8) 0.1729(7) 0.4080(9) 0.143(5) Uani 0.771(8) 1 d D . P B 2
H77C H -0.189311 0.203986 0.436808 0.172 Uiso 0.771(8) 1 calc R U P B 2
H77D H -0.260633 0.176739 0.377046 0.172 Uiso 0.771(8) 1 calc R U P B 2
C78A C -0.1959(10) 0.1316(7) 0.4667(9) 0.147(6) Uani 0.771(8) 1 d D . P B 2
H78D H -0.222109 0.139420 0.500051 0.220 Uiso 0.771(8) 1 calc R U P B 2
H78E H -0.214915 0.100777 0.438995 0.220 Uiso 0.771(8) 1 calc R U P B 2
H78F H -0.143467 0.128072 0.498861 0.220 Uiso 0.771(8) 1 calc R U P B 2
C79 C 0.6047(4) 0.1684(2) 0.8469(4) 0.0556(15) Uani 1 1 d . . . . .
H79A H 0.565269 0.143512 0.827243 0.067 Uiso 1 1 calc R U . . .
H79B H 0.616209 0.173583 0.902888 0.067 Uiso 1 1 calc R U . . .
C80 C 0.6732(4) 0.1491(3) 0.8373(4) 0.0674(17) Uani 1 1 d . . . . .
H80A H 0.689485 0.118650 0.868344 0.081 Uiso 1 1 calc R U . . .
H80B H 0.659494 0.140232 0.781995 0.081 Uiso 1 1 calc R U . . .
C81 C 0.7364(4) 0.1840(3) 0.8610(5) 0.078(2) Uani 1 1 d D . . . .
H81A H 0.751719 0.191503 0.917028 0.094 Uiso 0.625(10) 1 calc R U P C 1
H81B H 0.719351 0.215107 0.832016 0.094 Uiso 0.625(10) 1 calc R U P C 1
H81C H 0.747696 0.197245 0.913799 0.094 Uiso 0.375(10) 1 calc R U P C 2
H81D H 0.726142 0.211698 0.823889 0.094 Uiso 0.375(10) 1 calc R U P C 2
C82 C 0.8041(7) 0.1660(5) 0.8478(13) 0.085(4) Uani 0.625(10) 1 d D . P C 1
H82A H 0.824830 0.137557 0.882493 0.102 Uiso 0.625(10) 1 calc R U P C 1
H82B H 0.787078 0.153849 0.793607 0.102 Uiso 0.625(10) 1 calc R U P C 1
C83 C 0.8665(8) 0.2029(6) 0.8607(17) 0.105(5) Uani 0.625(10) 1 d D . P C 1
H83A H 0.883725 0.216392 0.914119 0.126 Uiso 0.625(10) 1 calc R U P C 1
H83B H 0.848280 0.230479 0.823549 0.126 Uiso 0.625(10) 1 calc R U P C 1
C84 C 0.9307(8) 0.1773(7) 0.8491(14) 0.134(6) Uani 0.625(10) 1 d D . P C 1
H84A H 0.950831 0.151577 0.889426 0.161 Uiso 0.625(10) 1 calc R U P C 1
H84B H 0.911374 0.160680 0.797826 0.161 Uiso 0.625(10) 1 calc R U P C 1
C85 C 0.9937(8) 0.2116(7) 0.8529(16) 0.142(7) Uani 0.625(10) 1 d D . P C 1
H85A H 1.018679 0.224807 0.906267 0.171 Uiso 0.625(10) 1 calc R U P C 1
H85B H 0.973947 0.239617 0.816835 0.171 Uiso 0.625(10) 1 calc R U P C 1
C86 C 1.0486(9) 0.1824(9) 0.830(2) 0.212(10) Uani 0.625(10) 1 d D . P C 1
H86A H 1.060442 0.151230 0.859720 0.254 Uiso 0.625(10) 1 calc R U P C 1
H86B H 1.025006 0.173984 0.774051 0.254 Uiso 0.625(10) 1 calc R U P C 1
C87 C 1.1202(7) 0.2102(7) 0.8450(16) 0.155(6) Uani 0.625(10) 1 d D . P C 1
H87A H 1.133205 0.231215 0.891731 0.186 Uiso 0.625(10) 1 calc R U P C 1
H87B H 1.114307 0.231513 0.799970 0.186 Uiso 0.625(10) 1 calc R U P C 1
C88 C 1.1810(6) 0.1720(6) 0.8572(12) 0.122(5) Uani 0.625(10) 1 d D . P C 1
H88A H 1.190066 0.153941 0.906052 0.146 Uiso 0.625(10) 1 calc R U P C 1
H88B H 1.163107 0.147972 0.814008 0.146 Uiso 0.625(10) 1 calc R U P C 1
C89 C 1.2541(7) 0.1933(7) 0.8614(11) 0.117(5) Uani 0.625(10) 1 d D . P C 1
H89A H 1.294236 0.169793 0.888298 0.140 Uiso 0.625(10) 1 calc R U P C 1
H89B H 1.264817 0.224301 0.891475 0.140 Uiso 0.625(10) 1 calc R U P C 1
C90 C 1.2497(17) 0.2031(12) 0.7787(14) 0.219(10) Uani 0.625(10) 1 d D . P C 1
H90A H 1.281270 0.179769 0.766549 0.329 Uiso 0.625(10) 1 calc R U P C 1
H90B H 1.266159 0.236721 0.775631 0.329 Uiso 0.625(10) 1 calc R U P C 1
H90C H 1.198937 0.199148 0.741176 0.329 Uiso 0.625(10) 1 calc R U P C 1
C82A C 0.7998(13) 0.1522(7) 0.860(2) 0.085(4) Uani 0.375(10) 1 d D . P C 2
H82C H 0.782494 0.131955 0.811787 0.102 Uiso 0.375(10) 1 calc R U P C 2
H82D H 0.816883 0.129858 0.905015 0.102 Uiso 0.375(10) 1 calc R U P C 2
C83A C 0.8637(14) 0.1851(10) 0.862(3) 0.105(5) Uani 0.375(10) 1 d D . P C 2
H83C H 0.893070 0.196003 0.915725 0.126 Uiso 0.375(10) 1 calc R U P C 2
H83D H 0.844781 0.214537 0.828815 0.126 Uiso 0.375(10) 1 calc R U P C 2
C84A C 0.9112(12) 0.1540(13) 0.831(2) 0.134(6) Uani 0.375(10) 1 d D . P C 2
H84C H 0.921675 0.121772 0.857612 0.161 Uiso 0.375(10) 1 calc R U P C 2
H84D H 0.883810 0.147918 0.774455 0.161 Uiso 0.375(10) 1 calc R U P C 2
C85A C 0.9837(13) 0.1802(11) 0.844(3) 0.142(7) Uani 0.375(10) 1 d D . P C 2
H85C H 1.004145 0.195351 0.896376 0.171 Uiso 0.375(10) 1 calc R U P C 2
H85D H 0.975349 0.206430 0.804797 0.171 Uiso 0.375(10) 1 calc R U P C 2
C86A C 1.0377(16) 0.1417(11) 0.837(3) 0.212(10) Uani 0.375(10) 1 d D . P C 2
H86C H 1.047693 0.115998 0.877154 0.254 Uiso 0.375(10) 1 calc R U P C 2
H86D H 1.016991 0.125797 0.784994 0.254 Uiso 0.375(10) 1 calc R U P C 2
C87A C 1.1086(12) 0.1693(13) 0.848(2) 0.155(6) Uani 0.375(10) 1 d D . P C 2
H87C H 1.141930 0.168907 0.903443 0.186 Uiso 0.375(10) 1 calc R U P C 2
H87D H 1.096729 0.203958 0.831677 0.186 Uiso 0.375(10) 1 calc R U P C 2
C88A C 1.1476(12) 0.1459(9) 0.7995(17) 0.122(5) Uani 0.375(10) 1 d D . P C 2
H88C H 1.112980 0.142669 0.744515 0.146 Uiso 0.375(10) 1 calc R U P C 2
H88D H 1.165702 0.112721 0.819841 0.146 Uiso 0.375(10) 1 calc R U P C 2
C89A C 1.2123(12) 0.1792(10) 0.8055(19) 0.117(5) Uani 0.375(10) 1 d D . P C 2
H89C H 1.239245 0.189621 0.860219 0.140 Uiso 0.375(10) 1 calc R U P C 2
H89D H 1.246594 0.160854 0.788846 0.140 Uiso 0.375(10) 1 calc R U P C 2
C90A C 1.183(3) 0.2248(13) 0.754(3) 0.219(10) Uani 0.375(10) 1 d D . P C 2
H90D H 1.132559 0.219103 0.717366 0.329 Uiso 0.375(10) 1 calc R U P C 2
H90E H 1.213809 0.230817 0.723971 0.329 Uiso 0.375(10) 1 calc R U P C 2
H90F H 1.185524 0.253427 0.786067 0.329 Uiso 0.375(10) 1 calc R U P C 2
C92 C 0.6749(6) 0.4898(4) 1.0238(6) 0.107(3) Uani 1 1 d . . . . .
H92A H 0.632145 0.492253 0.974336 0.160 Uiso 1 1 calc R U . . .
H92B H 0.719745 0.489049 1.013858 0.160 Uiso 1 1 calc R U . . .
H92C H 0.676141 0.518252 1.056415 0.160 Uiso 1 1 calc R U . . .
N16 N 0.3236(4) 0.4508(3) 0.4122(4) 0.0801(18) Uani 1 1 d . . . . .
C93 C 0.2984(4) 0.4479(3) 0.3473(4) 0.0630(17) Uani 1 1 d . . . . .
C94 C 0.2640(5) 0.4437(4) 0.2631(5) 0.089(3) Uani 1 1 d . . . . .
H94A H 0.243830 0.475717 0.240596 0.134 Uiso 1 1 calc R U . . .
H94B H 0.224302 0.419475 0.248602 0.134 Uiso 1 1 calc R U . . .
H94C H 0.300511 0.433246 0.243196 0.134 Uiso 1 1 calc R U . . .
C100 C 0.6699(6) 0.4454(4) 1.0633(5) 0.093(3) Uani 1 1 d . . . . .
N15 N 0.6657(5) 0.4100(3) 1.0926(5) 0.109(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N5 Co1 N2 176.35(19) . . ?
N5 Co1 N4 75.94(17) . . ?
N2 Co1 N4 104.98(17) . . ?
N5 Co1 N6 76.40(17) . . ?
N2 Co1 N6 102.99(18) . . ?
N4 Co1 N6 151.73(18) . . ?
N5 Co1 N1 107.57(18) . . ?
N2 Co1 N1 76.03(18) . . ?
N4 Co1 N1 90.09(18) . . ?
N6 Co1 N1 92.75(19) . . ?
N5 Co1 N3 100.15(19) . . ?
N2 Co1 N3 76.26(18) . . ?
N4 Co1 N3 96.35(18) . . ?
N6 Co1 N3 94.11(19) . . ?
N1 Co1 N3 152.28(18) . . ?
N7 Co2 N10 107.7(3) . . ?
N7 Co2 N8 110.3(3) . . ?
N10 Co2 N8 111.2(3) . . ?
N7 Co2 N9 111.4(2) . . ?
N10 Co2 N9 109.4(2) . . ?
N8 Co2 N9 106.9(3) . . ?
C7 N1 C6 105.4(5) . . ?
C7 N1 Co1 114.8(4) . . ?
C6 N1 Co1 138.5(4) . . ?
C12 N2 C8 120.8(5) . . ?
C12 N2 Co1 119.5(4) . . ?
C8 N2 Co1 119.4(4) . . ?
C13 N3 C19 105.7(5) . . ?
C13 N3 Co1 114.3(4) . . ?
C19 N3 Co1 140.1(4) . . ?
C26 N6 C20 106.1(4) . . ?
C26 N6 Co1 113.9(4) . . ?
C20 N6 Co1 138.6(4) . . ?
C32 N4 C33 106.6(4) . . ?
C32 N4 Co1 115.3(4) . . ?
C33 N4 Co1 137.7(4) . . ?
C39 N7 Co2 167.0(7) . . ?
C40 N8 Co2 167.2(6) . . ?
C41 N9 Co2 164.5(5) . . ?
C42 N10 Co2 166.4(7) . . ?
C7 N11 C1 106.9(5) . . ?
C7 N11 C55 129.6(5) . . ?
C1 N11 C55 123.2(5) . . ?
C13 N12 C14 106.3(5) . . ?
C13 N12 C43 130.8(6) . . ?
C14 N12 C43 122.4(6) . . ?
C26 N13 C25 106.5(4) . . ?
C26 N13 C79 128.9(5) . . ?
C25 N13 C79 124.4(5) . . ?
C32 N14 C38 106.1(4) . . ?
C32 N14 C67 132.9(5) . . ?
C38 N14 C67 120.9(5) . . ?
C27 N5 C31 121.0(5) . . ?
C27 N5 Co1 119.3(4) . . ?
C31 N5 Co1 119.8(4) . . ?
N11 C1 C6 106.0(5) . . ?
N11 C1 C2 132.0(5) . . ?
C6 C1 C2 122.0(5) . . ?
C1 C2 C3 116.7(6) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 122.5(6) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.1(6) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
N1 C6 C1 109.7(5) . . ?
N1 C6 C5 129.5(5) . . ?
C1 C6 C5 120.8(5) . . ?
N1 C7 N11 112.0(5) . . ?
N1 C7 C8 117.8(5) . . ?
N11 C7 C8 130.3(5) . . ?
N2 C8 C9 120.8(5) . . ?
N2 C8 C7 111.0(5) . . ?
C9 C8 C7 128.2(5) . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
N2 C12 C11 121.1(5) . . ?
N2 C12 C13 111.4(5) . . ?
C11 C12 C13 127.5(6) . . ?
N3 C13 N12 112.8(5) . . ?
N3 C13 C12 118.1(5) . . ?
N12 C13 C12 128.9(5) . . ?
C15 C14 N12 131.7(7) . . ?
C15 C14 C19 122.4(7) . . ?
N12 C14 C19 105.9(6) . . ?
C16 C15 C14 116.4(8) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 122.4(7) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 116.8(7) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 H18 121.6 . . ?
N3 C19 C18 130.6(6) . . ?
N3 C19 C14 109.3(5) . . ?
C18 C19 C14 120.1(6) . . ?
N6 C20 C25 109.1(5) . . ?
N6 C20 C21 130.1(5) . . ?
C25 C20 C21 120.8(5) . . ?
C22 C21 C20 117.5(5) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C21 C22 C23 121.3(6) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 122.3(6) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 116.3(6) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
C20 C25 N13 106.3(5) . . ?
C20 C25 C24 121.7(5) . . ?
N13 C25 C24 131.9(5) . . ?
N6 C26 N13 112.1(5) . . ?
N6 C26 C27 118.4(5) . . ?
N13 C26 C27 129.5(5) . . ?
N5 C27 C28 120.8(5) . . ?
N5 C27 C26 110.8(5) . . ?
C28 C27 C26 128.4(5) . . ?
C29 C28 C27 118.5(6) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 C30 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 118.2(6) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N5 C31 C30 121.0(5) . . ?
N5 C31 C32 110.4(5) . . ?
C30 C31 C32 128.7(5) . . ?
N4 C32 N14 112.4(5) . . ?
N4 C32 C31 118.5(5) . . ?
N14 C32 C31 129.1(5) . . ?
N4 C33 C34 131.3(5) . . ?
N4 C33 C38 108.3(5) . . ?
C34 C33 C38 120.4(5) . . ?
C35 C34 C33 117.3(6) . . ?
C35 C34 H34 121.3 . . ?
C33 C34 H34 121.3 . . ?
C34 C35 C36 121.8(6) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 121.9(6) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 115.8(6) . . ?
C36 C37 H37 122.1 . . ?
C38 C37 H37 122.1 . . ?
N14 C38 C37 130.5(5) . . ?
N14 C38 C33 106.7(5) . . ?
C37 C38 C33 122.8(5) . . ?
N7 C39 O1 174.9(11) . . ?
N8 C40 O2 179.0(8) . . ?
N9 C41 O3 179.7(9) . . ?
N10 C42 O4 177.5(9) . . ?
C44 C43 N12 111.6(6) . . ?
C44 C43 H43A 109.3 . . ?
N12 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
N12 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 110.1(7) . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
C45 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 113.6(7) . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C46 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 C47 114.2(7) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 110.8(7) . . ?
C48 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 115.0(8) . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C49 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 113.6(8) . . ?
C48 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 118.6(9) . . ?
C51 C50 H50A 107.7 . . ?
C49 C50 H50A 107.7 . . ?
C51 C50 H50B 107.7 . . ?
C49 C50 H50B 107.7 . . ?
H50A C50 H50B 107.1 . . ?
C50 C51 C52 113.1(8) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C53 C52 C51 113.7(9) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 111.5(9) . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C54 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N11 C55 C56 113.3(5) . . ?
N11 C55 H55A 108.9 . . ?
C56 C55 H55A 108.9 . . ?
N11 C55 H55B 108.9 . . ?
C56 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 C57 111.5(5) . . ?
C55 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C58A C57 C56 114.5(8) . . ?
C58 C57 C56 110.4(6) . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C58A C57 H57C 110.1 . . ?
C56 C57 H57C 108.6 . . ?
C58A C57 H57D 107.1 . . ?
C56 C57 H57D 108.7 . . ?
H57C C57 H57D 107.6 . . ?
C59 C58 C57 114.4(7) . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C58 C59 C60 112.1(7) . . ?
C58 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
C58 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
C61 C60 C59 117.4(10) . . ?
C61 C60 H60A 107.9 . . ?
C59 C60 H60A 107.9 . . ?
C61 C60 H60B 107.9 . . ?
C59 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
C60 C61 C62 113.2(10) . . ?
C60 C61 H61A 108.9 . . ?
C62 C61 H61A 108.9 . . ?
C60 C61 H61B 108.9 . . ?
C62 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
C63 C62 C61 115.9(9) . . ?
C63 C62 H62A 108.3 . . ?
C61 C62 H62A 108.3 . . ?
C63 C62 H62B 108.3 . . ?
C61 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
C62 C63 C64 111.9(9) . . ?
C62 C63 H63A 109.2 . . ?
C64 C63 H63A 109.2 . . ?
C62 C63 H63B 109.2 . . ?
C64 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?
C65 C64 C63 113.4(11) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 111.8(11) . . ?
C64 C65 H65A 109.3 . . ?
C66 C65 H65A 109.3 . . ?
C64 C65 H65B 109.2 . . ?
C66 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C59A C58A C57 109.4(9) . . ?
C59A C58A H58C 109.8 . . ?
C57 C58A H58C 109.8 . . ?
C59A C58A H58D 109.8 . . ?
C57 C58A H58D 109.8 . . ?
H58C C58A H58D 108.2 . . ?
C58A C59A C60A 110.9(10) . . ?
C58A C59A H59C 109.5 . . ?
C60A C59A H59C 109.5 . . ?
C58A C59A H59D 109.5 . . ?
C60A C59A H59D 109.5 . . ?
H59C C59A H59D 108.1 . . ?
C61A C60A C59A 113.3(13) . . ?
C61A C60A H60C 108.9 . . ?
C59A C60A H60C 108.9 . . ?
C61A C60A H60D 108.9 . . ?
C59A C60A H60D 108.9 . . ?
H60C C60A H60D 107.7 . . ?
C60A C61A C62A 112.7(14) . . ?
C60A C61A H61C 109.0 . . ?
C62A C61A H61C 109.0 . . ?
C60A C61A H61D 109.0 . . ?
C62A C61A H61D 109.0 . . ?
H61C C61A H61D 107.8 . . ?
C63A C62A C61A 112.8(11) . . ?
C63A C62A H62C 109.0 . . ?
C61A C62A H62C 109.0 . . ?
C63A C62A H62D 109.0 . . ?
C61A C62A H62D 109.0 . . ?
H62C C62A H62D 107.8 . . ?
C62A C63A C64A 112.1(17) . . ?
C62A C63A H63C 109.2 . . ?
C64A C63A H63C 109.2 . . ?
C62A C63A H63D 109.2 . . ?
C64A C63A H63D 109.2 . . ?
H63C C63A H63D 107.9 . . ?
C65A C64A C63A 113.2(12) . . ?
C65A C64A H64C 108.9 . . ?
C63A C64A H64C 108.9 . . ?
C65A C64A H64D 108.9 . . ?
C63A C64A H64D 108.9 . . ?
H64C C64A H64D 107.7 . . ?
C64A C65A C66A 111.6(12) . . ?
C64A C65A H65C 109.3 . . ?
C66A C65A H65C 109.3 . . ?
C64A C65A H65D 109.3 . . ?
C66A C65A H65D 109.3 . . ?
H65C C65A H65D 108.0 . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
N14 C67 C68 112.7(6) . . ?
N14 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
N14 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C69 C68 C67 114.2(6) . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 111.0(6) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C71A C70 C69 114.8(7) . . ?
C71 C70 C69 112.1(11) . . ?
C71 C70 H70A 108.6 . . ?
C69 C70 H70A 108.7 . . ?
C71 C70 H70B 110.5 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.7 . . ?
C71A C70 H70C 108.5 . . ?
C69 C70 H70C 108.5 . . ?
C71A C70 H70D 108.6 . . ?
C69 C70 H70D 108.8 . . ?
H70C C70 H70D 107.5 . . ?
C72 C71 C70 113.2(12) . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 112.8(11) . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
C73 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C74 C73 C72 112.3(11) . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 C75 113.0(12) . . ?
C73 C74 H74A 109.0 . . ?
C75 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C75 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 110.9(12) . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C77 111.8(14) . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
C77 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C78 C77 C76 112.1(15) . . ?
C78 C77 H77A 109.2 . . ?
C76 C77 H77A 109.2 . . ?
C78 C77 H77B 109.2 . . ?
C76 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C70 C71A C72A 108.1(7) . . ?
C70 C71A H71C 110.1 . . ?
C72A C71A H71C 110.1 . . ?
C70 C71A H71D 110.1 . . ?
C72A C71A H71D 110.1 . . ?
H71C C71A H71D 108.4 . . ?
C73A C72A C71A 109.9(7) . . ?
C73A C72A H72C 109.7 . . ?
C71A C72A H72C 109.7 . . ?
C73A C72A H72D 109.7 . . ?
C71A C72A H72D 109.7 . . ?
H72C C72A H72D 108.2 . . ?
C74A C73A C72A 113.1(7) . . ?
C74A C73A H73C 109.0 . . ?
C72A C73A H73C 109.0 . . ?
C74A C73A H73D 109.0 . . ?
C72A C73A H73D 109.0 . . ?
H73C C73A H73D 107.8 . . ?
C73A C74A C75A 109.3(8) . . ?
C73A C74A H74C 109.8 . . ?
C75A C74A H74C 109.8 . . ?
C73A C74A H74D 109.8 . . ?
C75A C74A H74D 109.8 . . ?
H74C C74A H74D 108.3 . . ?
C76A C75A C74A 112.2(8) . . ?
C76A C75A H75C 109.2 . . ?
C74A C75A H75C 109.2 . . ?
C76A C75A H75D 109.2 . . ?
C74A C75A H75D 109.2 . . ?
H75C C75A H75D 107.9 . . ?
C75A C76A C77A 113.3(9) . . ?
C75A C76A H76C 108.9 . . ?
C77A C76A H76C 108.9 . . ?
C75A C76A H76D 108.9 . . ?
C77A C76A H76D 108.9 . . ?
H76C C76A H76D 107.7 . . ?
C78A C77A C76A 114.6(12) . . ?
C78A C77A H77C 108.6 . . ?
C76A C77A H77C 108.6 . . ?
C78A C77A H77D 108.6 . . ?
C76A C77A H77D 108.6 . . ?
H77C C77A H77D 107.6 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
N13 C79 C80 111.9(5) . . ?
N13 C79 H79A 109.2 . . ?
C80 C79 H79A 109.2 . . ?
N13 C79 H79B 109.2 . . ?
C80 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C81 C80 C79 115.2(6) . . ?
C81 C80 H80A 108.5 . . ?
C79 C80 H80A 108.5 . . ?
C81 C80 H80B 108.5 . . ?
C79 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C80 C81 C82A 103.6(11) . . ?
C80 C81 C82 115.7(8) . . ?
C80 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C80 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.4 . . ?
C80 C81 H81C 111.0 . . ?
C82A C81 H81C 111.0 . . ?
C80 C81 H81D 111.0 . . ?
C82A C81 H81D 111.0 . . ?
H81C C81 H81D 109.0 . . ?
C83 C82 C81 117.9(9) . . ?
C83 C82 H82A 107.8 . . ?
C81 C82 H82A 107.8 . . ?
C83 C82 H82B 107.8 . . ?
C81 C82 H82B 107.8 . . ?
H82A C82 H82B 107.2 . . ?
C82 C83 C84 110.1(8) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.2 . . ?
C85 C84 C83 114.9(9) . . ?
C85 C84 H84A 108.5 . . ?
C83 C84 H84A 108.5 . . ?
C85 C84 H84B 108.5 . . ?
C83 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C84 C85 C86 108.9(9) . . ?
C84 C85 H85A 109.9 . . ?
C86 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
C86 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C87 C86 C85 113.6(10) . . ?
C87 C86 H86A 108.8 . . ?
C85 C86 H86A 108.8 . . ?
C87 C86 H86B 108.8 . . ?
C85 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C86 C87 C88 108.0(9) . . ?
C86 C87 H87A 110.1 . . ?
C88 C87 H87A 110.1 . . ?
C86 C87 H87B 110.1 . . ?
C88 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C89 C88 C87 115.0(9) . . ?
C89 C88 H88A 108.5 . . ?
C87 C88 H88A 108.5 . . ?
C89 C88 H88B 108.5 . . ?
C87 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C88 C89 C90 109.8(11) . . ?
C88 C89 H89A 109.7 . . ?
C90 C89 H89A 109.7 . . ?
C88 C89 H89B 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C81 C82A C83A 110.2(10) . . ?
C81 C82A H82C 109.6 . . ?
C83A C82A H82C 109.6 . . ?
C81 C82A H82D 109.6 . . ?
C83A C82A H82D 109.6 . . ?
H82C C82A H82D 108.1 . . ?
C82A C83A C84A 106.9(10) . . ?
C82A C83A H83C 110.3 . . ?
C84A C83A H83C 110.3 . . ?
C82A C83A H83D 110.3 . . ?
C84A C83A H83D 110.3 . . ?
H83C C83A H83D 108.6 . . ?
C85A C84A C83A 110.9(10) . . ?
C85A C84A H84C 109.5 . . ?
C83A C84A H84C 109.5 . . ?
C85A C84A H84D 109.5 . . ?
C83A C84A H84D 109.5 . . ?
H84C C84A H84D 108.0 . . ?
C84A C85A C86A 108.1(10) . . ?
C84A C85A H85C 110.1 . . ?
C86A C85A H85C 110.1 . . ?
C84A C85A H85D 110.1 . . ?
C86A C85A H85D 110.1 . . ?
H85C C85A H85D 108.4 . . ?
C87A C86A C85A 106.7(10) . . ?
C87A C86A H86C 110.4 . . ?
C85A C86A H86C 110.4 . . ?
C87A C86A H86D 110.4 . . ?
C85A C86A H86D 110.4 . . ?
H86C C86A H86D 108.6 . . ?
C86A C87A C88A 111.5(11) . . ?
C86A C87A H87C 109.3 . . ?
C88A C87A H87C 109.3 . . ?
C86A C87A H87D 109.3 . . ?
C88A C87A H87D 109.3 . . ?
H87C C87A H87D 108.0 . . ?
C87A C88A C89A 108.2(11) . . ?
C87A C88A H88C 110.1 . . ?
C89A C88A H88C 110.1 . . ?
C87A C88A H88D 110.1 . . ?
C89A C88A H88D 110.1 . . ?
H88C C88A H88D 108.4 . . ?
C90A C89A C88A 109.7(12) . . ?
C90A C89A H89C 109.7 . . ?
C88A C89A H89C 109.7 . . ?
C90A C89A H89D 109.7 . . ?
C88A C89A H89D 109.7 . . ?
H89C C89A H89D 108.2 . . ?
C89A C90A H90D 109.5 . . ?
C89A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C89A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C100 C92 H92A 109.5 . . ?
C100 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C100 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N16 C93 C94 178.7(9) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N15 C100 C92 178.2(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 2.087(5) . ?
Co1 N2 2.094(5) . ?
Co1 N4 2.106(4) . ?
Co1 N6 2.113(5) . ?
Co1 N1 2.119(5) . ?
Co1 N3 2.138(5) . ?
Co2 N7 1.950(7) . ?
Co2 N10 1.954(6) . ?
Co2 N8 1.977(7) . ?
Co2 N9 1.977(6) . ?
O1 C39 1.204(11) . ?
O2 C40 1.227(10) . ?
O3 C41 1.204(8) . ?
O4 C42 1.199(8) . ?
N1 C7 1.335(7) . ?
N1 C6 1.379(7) . ?
N2 C12 1.337(7) . ?
N2 C8 1.347(7) . ?
N3 C13 1.338(7) . ?
N3 C19 1.372(8) . ?
N6 C26 1.336(7) . ?
N6 C20 1.377(7) . ?
N4 C32 1.327(7) . ?
N4 C33 1.384(7) . ?
N7 C39 1.132(10) . ?
N8 C40 1.129(10) . ?
N9 C41 1.161(8) . ?
N10 C42 1.164(8) . ?
N11 C7 1.370(7) . ?
N11 C1 1.375(7) . ?
N11 C55 1.482(7) . ?
N12 C13 1.360(8) . ?
N12 C14 1.388(9) . ?
N12 C43 1.540(9) . ?
N13 C26 1.355(7) . ?
N13 C25 1.393(7) . ?
N13 C79 1.479(7) . ?
N14 C32 1.360(7) . ?
N14 C38 1.397(7) . ?
N14 C67 1.473(7) . ?
N5 C27 1.343(7) . ?
N5 C31 1.348(7) . ?
C1 C6 1.398(8) . ?
C1 C2 1.399(9) . ?
C2 C3 1.400(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.479(8) . ?
C8 C9 1.387(8) . ?
C9 C10 1.376(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.492(8) . ?
C14 C15 1.385(10) . ?
C14 C19 1.414(10) . ?
C15 C16 1.381(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(9) . ?
C18 H18 0.9500 . ?
C20 C25 1.390(8) . ?
C20 C21 1.397(8) . ?
C21 C22 1.375(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(8) . ?
C24 H24 0.9500 . ?
C26 C27 1.480(8) . ?
C27 C28 1.394(8) . ?
C28 C29 1.380(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.474(8) . ?
C33 C34 1.392(8) . ?
C33 C38 1.398(8) . ?
C34 C35 1.383(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.398(8) . ?
C37 H37 0.9500 . ?
C43 C44 1.459(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.544(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.546(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.568(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.526(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.533(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.540(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.481(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.520(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.489(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.567(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.518(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.542(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58A 1.539(5) . ?
C57 C58 1.540(5) . ?
C57 H57A 0.9905 . ?
C57 H57B 0.9902 . ?
C57 H57C 0.9908 . ?
C57 H57D 0.9905 . ?
C58 C59 1.538(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.539(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.516(15) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.542(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.538(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.543(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.540(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.542(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C58A C59A 1.539(5) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A C60A 1.539(5) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60A C61A 1.515(17) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A C62A 1.540(5) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C63A 1.539(5) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.540(5) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.539(5) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A C66A 1.541(5) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C68 1.504(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.464(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.580(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71A 1.532(5) . ?
C70 C71 1.540(5) . ?
C70 H70A 0.9891 . ?
C70 H70B 0.9905 . ?
C70 H70C 0.9898 . ?
C70 H70D 0.9905 . ?
C71 C72 1.539(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.540(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.539(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.540(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.539(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.543(13) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.530(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C71A C72A 1.540(5) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A C73A 1.538(5) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C73A C74A 1.537(5) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A C75A 1.540(5) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C75A C76A 1.536(5) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C76A C77A 1.539(12) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A C78A 1.525(13) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79 C80 1.533(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.495(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82A 1.536(5) . ?
C81 C82 1.539(5) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C82 C83 1.538(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.542(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.540(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.541(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.536(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.540(5) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.534(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.539(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C82A C83A 1.540(5) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.541(5) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A C85A 1.537(5) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C85A C86A 1.543(5) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A C87A 1.535(5) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C87A C88A 1.539(5) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A C89A 1.540(5) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A C90A 1.540(5) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A H90D 0.9800 . ?
C90A H90E 0.9800 . ?
C90A H90F 0.9800 . ?
C92 C100 1.439(14) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N16 C93 1.117(9) . ?
C93 C94 1.454(11) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 N15 1.128(12) . ?
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
C7 N11 C1 C6 -2.0(6) . . . . ?
C55 N11 C1 C6 -175.7(5) . . . . ?
C7 N11 C1 C2 -179.6(6) . . . . ?
C55 N11 C1 C2 6.7(9) . . . . ?
N11 C1 C2 C3 178.0(6) . . . . ?
C6 C1 C2 C3 0.7(9) . . . . ?
C1 C2 C3 C4 -1.9(10) . . . . ?
C2 C3 C4 C5 2.2(10) . . . . ?
C3 C4 C5 C6 -1.0(9) . . . . ?
C7 N1 C6 C1 -1.9(6) . . . . ?
Co1 N1 C6 C1 163.6(4) . . . . ?
C7 N1 C6 C5 178.0(5) . . . . ?
Co1 N1 C6 C5 -16.4(9) . . . . ?
N11 C1 C6 N1 2.5(6) . . . . ?
C2 C1 C6 N1 -179.6(5) . . . . ?
N11 C1 C6 C5 -177.5(5) . . . . ?
C2 C1 C6 C5 0.5(8) . . . . ?
C4 C5 C6 N1 179.8(5) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C6 N1 C7 N11 0.7(6) . . . . ?
Co1 N1 C7 N11 -168.8(3) . . . . ?
C6 N1 C7 C8 -178.9(5) . . . . ?
Co1 N1 C7 C8 11.6(6) . . . . ?
C1 N11 C7 N1 0.8(6) . . . . ?
C55 N11 C7 N1 174.0(5) . . . . ?
C1 N11 C7 C8 -179.6(5) . . . . ?
C55 N11 C7 C8 -6.4(9) . . . . ?
C12 N2 C8 C9 -0.1(8) . . . . ?
Co1 N2 C8 C9 -173.6(4) . . . . ?
C12 N2 C8 C7 178.8(5) . . . . ?
Co1 N2 C8 C7 5.2(6) . . . . ?
N1 C7 C8 N2 -11.0(7) . . . . ?
N11 C7 C8 N2 169.5(5) . . . . ?
N1 C7 C8 C9 167.7(5) . . . . ?
N11 C7 C8 C9 -11.8(10) . . . . ?
N2 C8 C9 C10 -0.6(8) . . . . ?
C7 C8 C9 C10 -179.2(5) . . . . ?
C8 C9 C10 C11 1.6(8) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C8 N2 C12 C11 -0.3(8) . . . . ?
Co1 N2 C12 C11 173.2(4) . . . . ?
C8 N2 C12 C13 179.8(5) . . . . ?
Co1 N2 C12 C13 -6.7(6) . . . . ?
C10 C11 C12 N2 1.3(8) . . . . ?
C10 C11 C12 C13 -178.8(6) . . . . ?
C19 N3 C13 N12 -2.6(7) . . . . ?
Co1 N3 C13 N12 177.3(4) . . . . ?
C19 N3 C13 C12 -178.5(5) . . . . ?
Co1 N3 C13 C12 1.4(7) . . . . ?
C14 N12 C13 N3 3.9(8) . . . . ?
C43 N12 C13 N3 -168.0(7) . . . . ?
C14 N12 C13 C12 179.2(6) . . . . ?
C43 N12 C13 C12 7.3(12) . . . . ?
N2 C12 C13 N3 3.3(7) . . . . ?
C11 C12 C13 N3 -176.6(6) . . . . ?
N2 C12 C13 N12 -171.8(6) . . . . ?
C11 C12 C13 N12 8.3(11) . . . . ?
C13 N12 C14 C15 179.6(9) . . . . ?
C43 N12 C14 C15 -7.7(14) . . . . ?
C13 N12 C14 C19 -3.4(8) . . . . ?
C43 N12 C14 C19 169.3(6) . . . . ?
N12 C14 C15 C16 178.5(9) . . . . ?
C19 C14 C15 C16 1.9(14) . . . . ?
C14 C15 C16 C17 -2.5(15) . . . . ?
C15 C16 C17 C18 -0.1(14) . . . . ?
C16 C17 C18 C19 3.4(11) . . . . ?
C13 N3 C19 C18 178.1(6) . . . . ?
Co1 N3 C19 C18 -1.8(10) . . . . ?
C13 N3 C19 C14 0.3(7) . . . . ?
Co1 N3 C19 C14 -179.5(5) . . . . ?
C17 C18 C19 N3 178.6(6) . . . . ?
C17 C18 C19 C14 -3.9(9) . . . . ?
C15 C14 C19 N3 179.3(8) . . . . ?
N12 C14 C19 N3 2.0(8) . . . . ?
C15 C14 C19 C18 1.3(11) . . . . ?
N12 C14 C19 C18 -176.0(6) . . . . ?
C26 N6 C20 C25 -0.1(7) . . . . ?
Co1 N6 C20 C25 -164.7(5) . . . . ?
C26 N6 C20 C21 179.8(7) . . . . ?
Co1 N6 C20 C21 15.3(11) . . . . ?
N6 C20 C21 C22 178.9(6) . . . . ?
C25 C20 C21 C22 -1.2(9) . . . . ?
C20 C21 C22 C23 1.4(10) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C25 -1.8(11) . . . . ?
N6 C20 C25 N13 0.5(7) . . . . ?
C21 C20 C25 N13 -179.4(6) . . . . ?
N6 C20 C25 C24 179.4(6) . . . . ?
C21 C20 C25 C24 -0.6(10) . . . . ?
C26 N13 C25 C20 -0.7(7) . . . . ?
C79 N13 C25 C20 173.3(6) . . . . ?
C26 N13 C25 C24 -179.4(7) . . . . ?
C79 N13 C25 C24 -5.4(11) . . . . ?
C23 C24 C25 C20 2.0(10) . . . . ?
C23 C24 C25 N13 -179.5(7) . . . . ?
C20 N6 C26 N13 -0.4(7) . . . . ?
Co1 N6 C26 N13 168.5(4) . . . . ?
C20 N6 C26 C27 178.5(6) . . . . ?
Co1 N6 C26 C27 -12.6(7) . . . . ?
C25 N13 C26 N6 0.7(7) . . . . ?
C79 N13 C26 N6 -172.9(6) . . . . ?
C25 N13 C26 C27 -178.0(6) . . . . ?
C79 N13 C26 C27 8.3(11) . . . . ?
C31 N5 C27 C28 0.6(9) . . . . ?
Co1 N5 C27 C28 -179.6(5) . . . . ?
C31 N5 C27 C26 -178.2(5) . . . . ?
Co1 N5 C27 C26 1.6(7) . . . . ?
N6 C26 C27 N5 7.4(8) . . . . ?
N13 C26 C27 N5 -173.8(6) . . . . ?
N6 C26 C27 C28 -171.2(7) . . . . ?
N13 C26 C27 C28 7.5(12) . . . . ?
N5 C27 C28 C29 1.5(10) . . . . ?
C26 C27 C28 C29 -179.9(7) . . . . ?
C27 C28 C29 C30 -2.2(11) . . . . ?
C28 C29 C30 C31 0.8(11) . . . . ?
C27 N5 C31 C30 -2.1(9) . . . . ?
Co1 N5 C31 C30 178.1(5) . . . . ?
C27 N5 C31 C32 178.1(5) . . . . ?
Co1 N5 C31 C32 -1.7(6) . . . . ?
C29 C30 C31 N5 1.4(10) . . . . ?
C29 C30 C31 C32 -178.9(6) . . . . ?
C33 N4 C32 N14 0.5(7) . . . . ?
Co1 N4 C32 N14 174.6(4) . . . . ?
C33 N4 C32 C31 -178.9(5) . . . . ?
Co1 N4 C32 C31 -4.8(7) . . . . ?
C38 N14 C32 N4 -0.1(7) . . . . ?
C67 N14 C32 N4 -176.6(6) . . . . ?
C38 N14 C32 C31 179.2(6) . . . . ?
C67 N14 C32 C31 2.7(11) . . . . ?
N5 C31 C32 N4 4.3(8) . . . . ?
C30 C31 C32 N4 -175.5(6) . . . . ?
N5 C31 C32 N14 -175.0(6) . . . . ?
C30 C31 C32 N14 5.2(11) . . . . ?
C32 N4 C33 C34 177.2(7) . . . . ?
Co1 N4 C33 C34 5.2(11) . . . . ?
C32 N4 C33 C38 -0.7(7) . . . . ?
Co1 N4 C33 C38 -172.7(5) . . . . ?
N4 C33 C34 C35 -179.1(6) . . . . ?
C38 C33 C34 C35 -1.4(10) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C34 C35 C36 C37 -0.6(12) . . . . ?
C35 C36 C37 C38 0.7(11) . . . . ?
C32 N14 C38 C37 -179.4(7) . . . . ?
C67 N14 C38 C37 -2.4(11) . . . . ?
C32 N14 C38 C33 -0.3(7) . . . . ?
C67 N14 C38 C33 176.7(6) . . . . ?
C36 C37 C38 N14 177.8(7) . . . . ?
C36 C37 C38 C33 -1.2(10) . . . . ?
N4 C33 C38 N14 0.6(7) . . . . ?
C34 C33 C38 N14 -177.5(6) . . . . ?
N4 C33 C38 C37 179.8(6) . . . . ?
C34 C33 C38 C37 1.6(10) . . . . ?
C13 N12 C43 C44 -97.9(9) . . . . ?
C14 N12 C43 C44 91.3(9) . . . . ?
N12 C43 C44 C45 178.7(6) . . . . ?
C43 C44 C45 C46 173.3(7) . . . . ?
C44 C45 C46 C47 178.7(7) . . . . ?
C45 C46 C47 C48 178.9(7) . . . . ?
C46 C47 C48 C49 179.7(7) . . . . ?
C47 C48 C49 C50 -178.4(7) . . . . ?
C48 C49 C50 C51 180.0(8) . . . . ?
C49 C50 C51 C52 -68.7(11) . . . . ?
C50 C51 C52 C53 -171.1(9) . . . . ?
C51 C52 C53 C54 -179.3(10) . . . . ?
C7 N11 C55 C56 -69.3(8) . . . . ?
C1 N11 C55 C56 102.9(6) . . . . ?
N11 C55 C56 C57 -164.2(5) . . . . ?
C55 C56 C57 C58A 73.4(13) . . . . ?
C55 C56 C57 C58 90.4(7) . . . . ?
C56 C57 C58 C59 -169.0(7) . . . . ?
C57 C58 C59 C60 176.9(9) . . . . ?
C58 C59 C60 C61 176.9(12) . . . . ?
C59 C60 C61 C62 179.9(14) . . . . ?
C60 C61 C62 C63 169.7(17) . . . . ?
C61 C62 C63 C64 179.3(19) . . . . ?
C62 C63 C64 C65 174(2) . . . . ?
C63 C64 C65 C66 -178(2) . . . . ?
C56 C57 C58A C59A -168.2(15) . . . . ?
C57 C58A C59A C60A -162(2) . . . . ?
C58A C59A C60A C61A 173(3) . . . . ?
C59A C60A C61A C62A -179(3) . . . . ?
C60A C61A C62A C63A 175(3) . . . . ?
C61A C62A C63A C64A 174(4) . . . . ?
C62A C63A C64A C65A 157(4) . . . . ?
C63A C64A C65A C66A 169(4) . . . . ?
C32 N14 C67 C68 105.0(8) . . . . ?
C38 N14 C67 C68 -71.1(8) . . . . ?
N14 C67 C68 C69 -68.7(8) . . . . ?
C67 C68 C69 C70 -180.0(7) . . . . ?
C68 C69 C70 C71A -173.3(10) . . . . ?
C68 C69 C70 C71 158(3) . . . . ?
C69 C70 C71 C72 -171(3) . . . . ?
C70 C71 C72 C73 -164(5) . . . . ?
C71 C72 C73 C74 177(5) . . . . ?
C72 C73 C74 C75 160(4) . . . . ?
C73 C74 C75 C76 112(5) . . . . ?
C74 C75 C76 C77 170(4) . . . . ?
C75 C76 C77 C78 151(5) . . . . ?
C69 C70 C71A C72A 177.5(12) . . . . ?
C70 C71A C72A C73A -176.5(15) . . . . ?
C71A C72A C73A C74A -178.8(19) . . . . ?
C72A C73A C74A C75A -173(2) . . . . ?
C73A C74A C75A C76A 175(2) . . . . ?
C74A C75A C76A C77A 178(2) . . . . ?
C75A C76A C77A C78A -62(2) . . . . ?
C26 N13 C79 C80 67.6(8) . . . . ?
C25 N13 C79 C80 -105.0(7) . . . . ?
N13 C79 C80 C81 56.0(8) . . . . ?
C79 C80 C81 C82A 170.0(16) . . . . ?
C79 C80 C81 C82 -177.0(10) . . . . ?
C80 C81 C82 C83 171.9(14) . . . . ?
C81 C82 C83 C84 176.8(19) . . . . ?
C82 C83 C84 C85 174.5(19) . . . . ?
C83 C84 C85 C86 -173(2) . . . . ?
C84 C85 C86 C87 -170(2) . . . . ?
C85 C86 C87 C88 154(2) . . . . ?
C86 C87 C88 C89 171.7(19) . . . . ?
C87 C88 C89 C90 -81(2) . . . . ?
C80 C81 C82A C83A 165(2) . . . . ?
C81 C82A C83A C84A -160(3) . . . . ?
C82A C83A C84A C85A -170(3) . . . . ?
C83A C84A C85A C86A 162(4) . . . . ?
C84A C85A C86A C87A 178(3) . . . . ?
C85A C86A C87A C88A -148(4) . . . . ?
C86A C87A C88A C89A 173(3) . . . . ?
C87A C88A C89A C90A -76(4) . . . . ?
