#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:25:04 +0100 (Tue 22 de Mar de 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302198.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_4302198
loop_
_publ_author_name
'Bin Sun'
'Jing-Xin Guan'
'Li Xu'
'Bo-Le Yu'
'Long Jiang'
'Jun-Feng Kou'
'Li Wang'
'Xi-Dong Ding'
'Hui Chao'
'Liang-Nian Ji'
_publ_contact_author_email       ceschh@mail.sysu.edu.cn
_publ_contact_author_fax         86-20-84035497
_publ_contact_author_phone       86-20-84134058
_publ_section_title
;
DNA Condensation Induced by Ruthenium(II) Polypyridyl Complexes
[Ru(bpy)2(PIPSH)]2+ and [Ru(bpy)2(PIPNH)]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4637
_journal_page_last               4639
_journal_paper_doi               10.1021/ic900102r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C324 H303 Cl6 N57 O56 Ru6 S6'
_chemical_formula_weight         6902.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.190(2)
_cell_angle_beta                 108.212(2)
_cell_angle_gamma                96.603(2)
_cell_formula_units_Z            2
_cell_length_a                   22.2632(4)
_cell_length_b                   23.6753(5)
_cell_length_c                   30.5695(6)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.15
_cell_measurement_theta_min      2.11
_cell_volume                     15102.4(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            82581
_diffrn_reflns_theta_full        60.15
_diffrn_reflns_theta_max         60.15
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.3132
_exptl_absorpt_correction_T_min  0.2734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7112
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.529
_refine_diff_density_min         -3.454
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4120
_refine_ls_number_reflns         42602
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1521P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2977
_reflns_number_gt                12349
_reflns_number_total             42602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900102r_si_002.cif
_cod_data_source_block           RuPIPS
_cod_original_cell_volume        15102.4(5)
_cod_database_code               4302198
loop_
_publ_contact_author
;
                               Hui Chao
                               School of Chemistry and Chemical Engineering
                               Sun Yat-Sen University
                               Guangzhou, 510275
                               P. R. China
;
;
                               Liang-Nian Ji
                               School of Chemistry and Chemical Engineering
                               Sun Yat-Sen University
                               Guangzhou, 510275
                               P. R. China
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7114 0.8807 0.5039 0.035(2) Uani 1 1 d . . .
H1 H 0.7436 0.9132 0.5111 0.042 Uiso 1 1 calc R . .
C2 C 0.7003 0.8528 0.5400 0.038(2) Uani 1 1 d . . .
H2 H 0.7253 0.8661 0.5712 0.045 Uiso 1 1 calc R . .
C3 C 0.6537 0.8065 0.5307 0.029(2) Uani 1 1 d . . .
H3 H 0.6457 0.7878 0.5552 0.035 Uiso 1 1 calc R . .
C4 C 0.6181 0.7870 0.4846 0.026(2) Uani 1 1 d . . .
C5 C 0.6321 0.8163 0.4494 0.023(2) Uani 1 1 d . . .
C6 C 0.5982 0.7984 0.4014 0.026(2) Uani 1 1 d . . .
C7 C 0.5527 0.7468 0.3868 0.026(2) Uani 1 1 d . . .
C8 C 0.5221 0.7322 0.3388 0.035(2) Uani 1 1 d . . .
H8 H 0.4900 0.6997 0.3275 0.042 Uiso 1 1 calc R . .
C9 C 0.5396 0.7659 0.3081 0.033(2) Uani 1 1 d . . .
H9 H 0.5201 0.7560 0.2756 0.039 Uiso 1 1 calc R . .
C10 C 0.5856 0.8145 0.3250 0.028(2) Uani 1 1 d . . .
H10 H 0.5973 0.8366 0.3034 0.034 Uiso 1 1 calc R . .
C11 C 0.5714 0.7359 0.4695 0.035(2) Uani 1 1 d . . .
C12 C 0.5412 0.7170 0.4230 0.028(2) Uani 1 1 d . . .
C13 C 0.5101 0.6574 0.4637 0.029(2) Uani 1 1 d . . .
C14 C 0.4782 0.6062 0.4768 0.039(2) Uani 1 1 d . . .
C15 C 0.4868 0.6003 0.5235 0.046(3) Uani 1 1 d . . .
H15 H 0.5124 0.6299 0.5467 0.056 Uiso 1 1 calc R . .
C16 C 0.4588 0.5528 0.5360 0.043(2) Uani 1 1 d . . .
H16 H 0.4662 0.5492 0.5680 0.052 Uiso 1 1 calc R . .
C17 C 0.4195 0.5092 0.5027 0.037(2) Uani 1 1 d . . .
C18 C 0.4089 0.5151 0.4561 0.040(2) Uani 1 1 d . . .
H18 H 0.3814 0.4865 0.4328 0.048 Uiso 1 1 calc R . .
C19 C 0.4393 0.5642 0.4436 0.040(2) Uani 1 1 d . . .
H19 H 0.4326 0.5681 0.4118 0.048 Uiso 1 1 calc R . .
C20 C 0.3883 0.4576 0.5161 0.051(3) Uani 1 1 d . . .
C21 C 0.3276 0.3733 0.5086 0.058(2) Uani 1 1 d U . .
C22 C 0.3454 0.3870 0.5563 0.062(2) Uani 1 1 d U . .
C23 C 0.3257 0.3520 0.5864 0.078(3) Uani 1 1 d U . .
H23 H 0.3389 0.3593 0.6192 0.094 Uiso 1 1 calc R . .
C24 C 0.2802 0.3015 0.5575 0.084(3) Uani 1 1 d U . .
H24 H 0.2610 0.2763 0.5738 0.101 Uiso 1 1 calc R . .
C25 C 0.2642 0.2881 0.5145 0.084(3) Uani 1 1 d U . .
H25 H 0.2360 0.2535 0.5012 0.101 Uiso 1 1 calc R . .
C26 C 0.2866 0.3225 0.4847 0.074(3) Uani 1 1 d U . .
H26 H 0.2753 0.3124 0.4522 0.088 Uiso 1 1 calc R . .
C27 C 0.5756 0.9496 0.4326 0.037(2) Uani 1 1 d . . .
H27 H 0.5913 0.9316 0.4598 0.045 Uiso 1 1 calc R . .
C28 C 0.5227 0.9794 0.4274 0.048(3) Uani 1 1 d . . .
H28 H 0.5024 0.9802 0.4505 0.058 Uiso 1 1 calc R . .
C29 C 0.5013 1.0063 0.3897 0.061(3) Uani 1 1 d . . .
H29 H 0.4668 1.0275 0.3867 0.073 Uiso 1 1 calc R . .
C30 C 0.5289 1.0037 0.3552 0.051(3) Uani 1 1 d . . .
H30 H 0.5135 1.0222 0.3282 0.062 Uiso 1 1 calc R . .
C31 C 0.5816 0.9723 0.3612 0.033(2) Uani 1 1 d . . .
C32 C 0.6136 0.9656 0.3266 0.027(2) Uani 1 1 d . . .
C33 C 0.5953 0.9849 0.2840 0.045(3) Uani 1 1 d . . .
H33 H 0.5597 1.0052 0.2754 0.054 Uiso 1 1 calc R . .
C34 C 0.6278 0.9750 0.2536 0.045(3) Uani 1 1 d . . .
H34 H 0.6135 0.9861 0.2232 0.053 Uiso 1 1 calc R . .
C35 C 0.6820 0.9487 0.2678 0.039(2) Uani 1 1 d . . .
H35 H 0.7069 0.9433 0.2480 0.047 Uiso 1 1 calc R . .
C36 C 0.6987 0.9310 0.3103 0.035(2) Uani 1 1 d . . .
H36 H 0.7357 0.9127 0.3198 0.041 Uiso 1 1 calc R . .
C37 C 0.7605 0.8169 0.3777 0.031(2) Uani 1 1 d . . .
H37 H 0.7209 0.7937 0.3610 0.037 Uiso 1 1 calc R . .
C38 C 0.8152 0.7969 0.3778 0.040(2) Uani 1 1 d . . .
H38 H 0.8138 0.7606 0.3618 0.048 Uiso 1 1 calc R . .
C39 C 0.8745 0.8311 0.4020 0.054(3) Uani 1 1 d . . .
H39 H 0.9137 0.8180 0.4031 0.065 Uiso 1 1 calc R . .
C40 C 0.8740 0.8848 0.4245 0.038(2) Uani 1 1 d . . .
H40 H 0.9128 0.9095 0.4401 0.046 Uiso 1 1 calc R . .
C41 C 0.8164 0.9009 0.4233 0.031(2) Uani 1 1 d . . .
C42 C 0.8122 0.9560 0.4467 0.030(2) Uani 1 1 d . . .
C43 C 0.8650 0.9938 0.4758 0.045(3) Uani 1 1 d . . .
H43 H 0.9071 0.9851 0.4808 0.054 Uiso 1 1 calc R . .
C44 C 0.8554 1.0427 0.4966 0.053(3) Uani 1 1 d . . .
H44 H 0.8908 1.0681 0.5170 0.063 Uiso 1 1 calc R . .
C45 C 0.7954 1.0558 0.4884 0.051(3) Uani 1 1 d . . .
H45 H 0.7888 1.0907 0.5024 0.061 Uiso 1 1 calc R . .
C46 C 0.7431 1.0173 0.4592 0.039(2) Uani 1 1 d . . .
H46 H 0.7011 1.0267 0.4535 0.047 Uiso 1 1 calc R . .
C47 C 0.6882 0.4174 0.4280 0.035(2) Uani 1 1 d . . .
H47 H 0.7022 0.4423 0.4091 0.042 Uiso 1 1 calc R . .
C48 C 0.7081 0.4340 0.4764 0.035(2) Uani 1 1 d . . .
H48 H 0.7348 0.4694 0.4897 0.042 Uiso 1 1 calc R . .
C49 C 0.6879 0.3975 0.5039 0.030(2) Uani 1 1 d . . .
H49 H 0.6995 0.4084 0.5364 0.036 Uiso 1 1 calc R . .
C50 C 0.6506 0.3451 0.4845 0.029(2) Uani 1 1 d . . .
C51 C 0.6314 0.3320 0.4349 0.024(2) Uani 1 1 d . . .
C52 C 0.5949 0.2787 0.4123 0.025(2) Uani 1 1 d . . .
C53 C 0.5694 0.2386 0.4361 0.033(2) Uani 1 1 d . . .
C54 C 0.5335 0.1868 0.4111 0.035(2) Uani 1 1 d . . .
H54 H 0.5155 0.1589 0.4260 0.041 Uiso 1 1 calc R . .
C55 C 0.5251 0.1778 0.3641 0.036(2) Uani 1 1 d . . .
H55 H 0.5019 0.1428 0.3467 0.043 Uiso 1 1 calc R . .
C56 C 0.5501 0.2194 0.3422 0.033(2) Uani 1 1 d . . .
H56 H 0.5436 0.2122 0.3100 0.040 Uiso 1 1 calc R . .
C57 C 0.6268 0.3028 0.5081 0.026(2) Uani 1 1 d . . .
C58 C 0.5871 0.2520 0.4854 0.031(2) Uani 1 1 d . . .
C59 C 0.6043 0.2520 0.5585 0.028(2) Uani 1 1 d . . .
C60 C 0.6049 0.2328 0.6029 0.034(2) Uani 1 1 d . . .
C61 C 0.6401 0.2654 0.6448 0.043(3) Uani 1 1 d . . .
H61 H 0.6641 0.3013 0.6448 0.051 Uiso 1 1 calc R . .
C62 C 0.6405 0.2459 0.6867 0.046(3) Uani 1 1 d . . .
H62 H 0.6654 0.2682 0.7151 0.055 Uiso 1 1 calc R . .
C63 C 0.6047 0.1940 0.6875 0.037(2) Uani 1 1 d . . .
C64 C 0.5688 0.1618 0.6456 0.039(2) Uani 1 1 d . . .
H64 H 0.5445 0.1261 0.6458 0.046 Uiso 1 1 calc R . .
C65 C 0.5678 0.1810 0.6038 0.034(2) Uani 1 1 d . . .
H65 H 0.5420 0.1591 0.5755 0.040 Uiso 1 1 calc R . .
C66 C 0.6040 0.1732 0.7316 0.045(3) Uani 1 1 d . . .
C67 C 0.6275 0.1731 0.8082 0.059(2) Uani 1 1 d U . .
C68 C 0.5815 0.1229 0.7932 0.066(3) Uani 1 1 d U . .
C69 C 0.5632 0.0900 0.8239 0.081(3) Uani 1 1 d U . .
H69 H 0.5336 0.0556 0.8145 0.097 Uiso 1 1 calc R . .
C70 C 0.5946 0.1140 0.8723 0.073(3) Uani 1 1 d U . .
H70 H 0.5835 0.0945 0.8954 0.088 Uiso 1 1 calc R . .
C71 C 0.6371 0.1606 0.8863 0.078(3) Uani 1 1 d U . .
H71 H 0.6552 0.1729 0.9186 0.094 Uiso 1 1 calc R . .
C72 C 0.6557 0.1917 0.8558 0.076(3) Uani 1 1 d U . .
H72 H 0.6869 0.2249 0.8663 0.091 Uiso 1 1 calc R . .
C73 C 0.7516 0.3081 0.3689 0.033(2) Uani 1 1 d . . .
H73 H 0.7577 0.3307 0.3974 0.040 Uiso 1 1 calc R . .
C74 C 0.8005 0.2821 0.3634 0.036(2) Uani 1 1 d . . .
H74 H 0.8394 0.2853 0.3883 0.043 Uiso 1 1 calc R . .
C75 C 0.7937 0.2506 0.3208 0.045(3) Uani 1 1 d . . .
H75 H 0.8279 0.2330 0.3163 0.054 Uiso 1 1 calc R . .
C76 C 0.7361 0.2459 0.2860 0.045(3) Uani 1 1 d . . .
H76 H 0.7302 0.2254 0.2567 0.054 Uiso 1 1 calc R . .
C77 C 0.6866 0.2713 0.2937 0.036(2) Uani 1 1 d . . .
C78 C 0.6237 0.2680 0.2588 0.032(2) Uani 1 1 d . . .
C79 C 0.6052 0.2337 0.2154 0.044(3) Uani 1 1 d . . .
H79 H 0.6343 0.2121 0.2072 0.053 Uiso 1 1 calc R . .
C80 C 0.5456 0.2325 0.1864 0.047(3) Uani 1 1 d . . .
H80 H 0.5318 0.2087 0.1576 0.056 Uiso 1 1 calc R . .
C81 C 0.5043 0.2652 0.1978 0.045(3) Uani 1 1 d . . .
H81 H 0.4628 0.2652 0.1765 0.054 Uiso 1 1 calc R . .
C82 C 0.5240 0.2985 0.2409 0.042(3) Uani 1 1 d . . .
H82 H 0.4950 0.3205 0.2489 0.051 Uiso 1 1 calc R . .
C83 C 0.4845 0.3593 0.3416 0.036(2) Uani 1 1 d . . .
H83 H 0.4799 0.3210 0.3487 0.043 Uiso 1 1 calc R . .
C84 C 0.4349 0.3908 0.3392 0.048(3) Uani 1 1 d . . .
H84 H 0.3973 0.3743 0.3446 0.057 Uiso 1 1 calc R . .
C85 C 0.4411 0.4460 0.3288 0.047(3) Uani 1 1 d . . .
H85 H 0.4076 0.4682 0.3268 0.056 Uiso 1 1 calc R . .
C86 C 0.4954 0.4687 0.3213 0.049(3) Uani 1 1 d . . .
H86 H 0.4997 0.5070 0.3140 0.059 Uiso 1 1 calc R . .
C87 C 0.5456 0.4360 0.3244 0.045(3) Uani 1 1 d . . .
C88 C 0.6058 0.4576 0.3174 0.034(2) Uani 1 1 d . . .
C89 C 0.6225 0.5127 0.3116 0.041(2) Uani 1 1 d . . .
H89 H 0.5942 0.5400 0.3108 0.049 Uiso 1 1 calc R . .
C90 C 0.6820 0.5285 0.3067 0.047(3) Uani 1 1 d . . .
H90 H 0.6953 0.5671 0.3034 0.056 Uiso 1 1 calc R . .
C91 C 0.7210 0.4880 0.3069 0.043(3) Uani 1 1 d . . .
H91 H 0.7615 0.4977 0.3030 0.051 Uiso 1 1 calc R . .
C92 C 0.7010 0.4340 0.3125 0.035(2) Uani 1 1 d . . .
H92 H 0.7279 0.4059 0.3116 0.042 Uiso 1 1 calc R . .
C93 C 0.7481 0.5184 1.0083 0.031(2) Uani 1 1 d . . .
H93 H 0.7371 0.4955 1.0297 0.037 Uiso 1 1 calc R . .
C94 C 0.7939 0.5675 1.0256 0.031(2) Uani 1 1 d . . .
H94 H 0.8133 0.5778 1.0580 0.038 Uiso 1 1 calc R . .
C95 C 0.8102 0.6007 0.9942 0.030(2) Uani 1 1 d . . .
H95 H 0.8417 0.6336 1.0054 0.036 Uiso 1 1 calc R . .
C96 C 0.7809 0.5863 0.9466 0.025(2) Uani 1 1 d . . .
C97 C 0.7354 0.5354 0.9319 0.024(2) Uani 1 1 d . . .
C98 C 0.7016 0.5178 0.8833 0.027(2) Uani 1 1 d . . .
C99 C 0.7156 0.5470 0.8491 0.033(2) Uani 1 1 d . . .
C100 C 0.6801 0.5268 0.8033 0.041(3) Uani 1 1 d . . .
H100 H 0.6876 0.5451 0.7784 0.050 Uiso 1 1 calc R . .
C101 C 0.6337 0.4797 0.7948 0.038(2) Uani 1 1 d . . .
H101 H 0.6092 0.4656 0.7636 0.046 Uiso 1 1 calc R . .
C102 C 0.6222 0.4527 0.8300 0.031(2) Uani 1 1 d . . .
H102 H 0.5892 0.4210 0.8228 0.037 Uiso 1 1 calc R . .
C103 C 0.7925 0.6162 0.9106 0.030(2) Uani 1 1 d . . .
C104 C 0.7626 0.5980 0.8644 0.032(2) Uani 1 1 d . . .
C105 C 0.8233 0.6755 0.8699 0.036(2) Uani 1 1 d . . .
C106 C 0.8557 0.7273 0.8572 0.025(2) Uani 1 1 d . . .
C107 C 0.8942 0.7703 0.8891 0.039(2) Uani 1 1 d . . .
H107 H 0.9013 0.7669 0.9211 0.046 Uiso 1 1 calc R . .
C108 C 0.9226 0.8177 0.8774 0.045(3) Uani 1 1 d . . .
H108 H 0.9488 0.8466 0.9010 0.054 Uiso 1 1 calc R . .
C109 C 0.9138 0.8246 0.8306 0.037(2) Uani 1 1 d . . .
C110 C 0.8741 0.7810 0.7985 0.041(3) Uani 1 1 d . . .
H110 H 0.8665 0.7850 0.7666 0.050 Uiso 1 1 calc R . .
C111 C 0.8448 0.7326 0.8094 0.036(2) Uani 1 1 d . . .
H111 H 0.8183 0.7036 0.7860 0.043 Uiso 1 1 calc R . .
C112 C 0.9455 0.8759 0.8172 0.041(2) Uani 1 1 d . . .
C113 C 1.0037 0.9583 0.8235 0.058(2) Uani 1 1 d GU . .
C114 C 0.9879 0.9468 0.7757 0.068(3) Uani 1 1 d GU . .
C115 C 1.0129 0.9847 0.7511 0.076(3) Uani 1 1 d GU . .
H115 H 1.0021 0.9769 0.7184 0.091 Uiso 1 1 calc R . .
C116 C 1.0537 1.0343 0.7742 0.074(3) Uani 1 1 d GU . .
H116 H 1.0708 1.0602 0.7574 0.089 Uiso 1 1 calc R . .
C117 C 1.0695 1.0458 0.8220 0.080(3) Uani 1 1 d GU . .
H117 H 1.0974 1.0796 0.8379 0.096 Uiso 1 1 calc R . .
C118 C 1.0445 1.0078 0.8467 0.065(3) Uani 1 1 d GU . .
H118 H 1.0553 1.0156 0.8794 0.078 Uiso 1 1 calc R . .
C119 C 0.5738 0.5173 0.9558 0.036(2) Uani 1 1 d . . .
H119 H 0.6134 0.5405 0.9722 0.043 Uiso 1 1 calc R . .
C120 C 0.5166 0.5369 0.9556 0.038(2) Uani 1 1 d . . .
H120 H 0.5173 0.5733 0.9713 0.046 Uiso 1 1 calc R . .
C121 C 0.4585 0.5019 0.9319 0.042(3) Uani 1 1 d . . .
H121 H 0.4193 0.5141 0.9320 0.051 Uiso 1 1 calc R . .
C122 C 0.4581 0.4489 0.9081 0.049(3) Uani 1 1 d . . .
H122 H 0.4190 0.4254 0.8910 0.058 Uiso 1 1 calc R . .
C123 C 0.5160 0.4318 0.9099 0.031(2) Uani 1 1 d . . .
C124 C 0.5208 0.3768 0.8858 0.034(2) Uani 1 1 d . . .
C125 C 0.4679 0.3395 0.8579 0.042(2) Uani 1 1 d . . .
H125 H 0.4259 0.3481 0.8536 0.050 Uiso 1 1 calc R . .
C126 C 0.4776 0.2898 0.8366 0.049(3) Uani 1 1 d . . .
H126 H 0.4423 0.2643 0.8160 0.059 Uiso 1 1 calc R . .
C127 C 0.5383 0.2775 0.8453 0.054(3) Uani 1 1 d . . .
H127 H 0.5457 0.2428 0.8316 0.065 Uiso 1 1 calc R . .
C128 C 0.5891 0.3160 0.8742 0.040(2) Uani 1 1 d . . .
H128 H 0.6310 0.3066 0.8802 0.048 Uiso 1 1 calc R . .
C129 C 0.7587 0.3848 0.9015 0.039(2) Uani 1 1 d . . .
H129 H 0.7444 0.4051 0.8754 0.046 Uiso 1 1 calc R . .
C130 C 0.8097 0.3534 0.9048 0.051(3) Uani 1 1 d . . .
H130 H 0.8285 0.3514 0.8809 0.061 Uiso 1 1 calc R . .
C131 C 0.8317 0.3255 0.9437 0.057(3) Uani 1 1 d . . .
H131 H 0.8656 0.3036 0.9467 0.068 Uiso 1 1 calc R . .
C132 C 0.8038 0.3300 0.9782 0.047(3) Uani 1 1 d . . .
H132 H 0.8197 0.3123 1.0055 0.056 Uiso 1 1 calc R . .
C133 C 0.7527 0.3603 0.9728 0.039(2) Uani 1 1 d . . .
C134 C 0.7191 0.3674 1.0062 0.032(2) Uani 1 1 d . . .
C135 C 0.7378 0.3477 1.0493 0.045(3) Uani 1 1 d . . .
H135 H 0.7732 0.3271 1.0576 0.054 Uiso 1 1 calc R . .
C136 C 0.7056 0.3577 1.0807 0.047(3) Uani 1 1 d . . .
H136 H 0.7204 0.3472 1.1112 0.056 Uiso 1 1 calc R . .
C137 C 0.6518 0.3833 1.0661 0.043(3) Uani 1 1 d . . .
H137 H 0.6263 0.3877 1.0856 0.052 Uiso 1 1 calc R . .
C138 C 0.6347 0.4026 1.0232 0.036(2) Uani 1 1 d . . .
H138 H 0.5979 0.4213 1.0139 0.044 Uiso 1 1 calc R . .
C139 C 0.7823 0.1142 0.9907 0.031(2) Uani 1 1 d . . .
H139 H 0.7874 0.1217 1.0227 0.037 Uiso 1 1 calc R . .
C140 C 0.8094 0.1566 0.9695 0.044(3) Uani 1 1 d . . .
H140 H 0.8332 0.1914 0.9870 0.052 Uiso 1 1 calc R . .
C141 C 0.8003 0.1460 0.9225 0.034(2) Uani 1 1 d . . .
H141 H 0.8197 0.1729 0.9075 0.041 Uiso 1 1 calc R . .
C142 C 0.7629 0.0959 0.8972 0.026(2) Uani 1 1 d . . .
C143 C 0.7391 0.0544 0.9210 0.025(2) Uani 1 1 d . . .
C144 C 0.7005 0.0010 0.8975 0.024(2) Uani 1 1 d . . .
C145 C 0.6837 -0.0114 0.8493 0.027(2) Uani 1 1 d . . .
C146 C 0.6448 -0.0641 0.8281 0.030(2) Uani 1 1 d . . .
H146 H 0.6321 -0.0742 0.7956 0.035 Uiso 1 1 calc R . .
C147 C 0.6255 -0.1009 0.8569 0.032(2) Uani 1 1 d . . .
H147 H 0.5992 -0.1365 0.8438 0.038 Uiso 1 1 calc R . .
C148 C 0.6453 -0.0848 0.9054 0.027(2) Uani 1 1 d . . .
H148 H 0.6321 -0.1101 0.9245 0.033 Uiso 1 1 calc R . .
C149 C 0.7457 0.0810 0.8474 0.029(2) Uani 1 1 d . . .
C150 C 0.7067 0.0306 0.8249 0.031(2) Uani 1 1 d . . .
C151 C 0.7284 0.0811 0.7745 0.034(2) Uani 1 1 d . . .
C152 C 0.7282 0.0999 0.7300 0.031(2) Uani 1 1 d . . .
C153 C 0.7654 0.1533 0.7297 0.034(2) Uani 1 1 d . . .
H153 H 0.7908 0.1757 0.7579 0.040 Uiso 1 1 calc R . .
C154 C 0.7635 0.1714 0.6883 0.042(2) Uani 1 1 d . . .
H154 H 0.7868 0.2076 0.6883 0.050 Uiso 1 1 calc R . .
C155 C 0.7298 0.1401 0.6460 0.036(2) Uani 1 1 d . . .
C156 C 0.6929 0.0881 0.6478 0.039(2) Uani 1 1 d . . .
H156 H 0.6672 0.0660 0.6195 0.047 Uiso 1 1 calc R . .
C157 C 0.6928 0.0686 0.6883 0.036(2) Uani 1 1 d . . .
H157 H 0.6680 0.0330 0.6880 0.043 Uiso 1 1 calc R . .
C158 C 0.7288 0.1594 0.6012 0.038(2) Uani 1 1 d . . .
C159 C 0.7061 0.1596 0.5254 0.061(2) Uani 1 1 d U . .
C160 C 0.7514 0.2114 0.5407 0.069(3) Uani 1 1 d U . .
C161 C 0.7720 0.2443 0.5099 0.085(3) Uani 1 1 d U . .
H161 H 0.8022 0.2783 0.5188 0.102 Uiso 1 1 calc R . .
C162 C 0.7391 0.2176 0.4613 0.092(3) Uani 1 1 d U . .
H162 H 0.7518 0.2356 0.4381 0.111 Uiso 1 1 calc R . .
C163 C 0.6991 0.1769 0.4477 0.085(3) Uani 1 1 d U . .
H163 H 0.6801 0.1680 0.4151 0.102 Uiso 1 1 calc R . .
C164 C 0.6762 0.1388 0.4775 0.074(3) Uani 1 1 d U . .
H164 H 0.6458 0.1051 0.4662 0.089 Uiso 1 1 calc R . .
C165 C 0.5823 0.0254 0.9643 0.032(2) Uani 1 1 d . . .
H165 H 0.5766 0.0032 0.9357 0.039 Uiso 1 1 calc R . .
C166 C 0.5317 0.0519 0.9699 0.041(2) Uani 1 1 d . . .
H166 H 0.4928 0.0491 0.9450 0.049 Uiso 1 1 calc R . .
C167 C 0.5390 0.0827 1.0128 0.046(3) Uani 1 1 d . . .
H167 H 0.5046 0.0995 1.0178 0.055 Uiso 1 1 calc R . .
C168 C 0.5974 0.0880 1.0475 0.042(2) Uani 1 1 d . . .
H168 H 0.6040 0.1096 1.0765 0.050 Uiso 1 1 calc R . .
C169 C 0.6465 0.0612 1.0398 0.032(2) Uani 1 1 d . . .
C170 C 0.7099 0.0658 1.0747 0.035(2) Uani 1 1 d . . .
C171 C 0.7275 0.0992 1.1174 0.042(3) Uani 1 1 d . . .
H171 H 0.6981 0.1202 1.1258 0.050 Uiso 1 1 calc R . .
C172 C 0.7883 0.1010 1.1469 0.050(3) Uani 1 1 d . . .
H172 H 0.8020 0.1253 1.1754 0.061 Uiso 1 1 calc R . .
C173 C 0.8295 0.0688 1.1363 0.054(3) Uani 1 1 d . . .
H173 H 0.8714 0.0692 1.1572 0.064 Uiso 1 1 calc R . .
C174 C 0.8076 0.0343 1.0925 0.040(2) Uani 1 1 d . . .
H174 H 0.8354 0.0107 1.0848 0.049 Uiso 1 1 calc R . .
C175 C 0.6314 -0.1006 1.0205 0.033(2) Uani 1 1 d . . .
H175 H 0.6035 -0.0731 1.0205 0.039 Uiso 1 1 calc R . .
C176 C 0.6132 -0.1553 1.0268 0.043(2) Uani 1 1 d . . .
H176 H 0.5732 -0.1649 1.0315 0.052 Uiso 1 1 calc R . .
C177 C 0.6508 -0.1967 1.0266 0.050(3) Uani 1 1 d . . .
H177 H 0.6370 -0.2354 1.0291 0.060 Uiso 1 1 calc R . .
C178 C 0.7110 -0.1793 1.0227 0.045(3) Uani 1 1 d . . .
H178 H 0.7405 -0.2059 1.0251 0.054 Uiso 1 1 calc R . .
C179 C 0.7278 -0.1238 1.0154 0.033(2) Uani 1 1 d . . .
C180 C 0.7882 -0.1036 1.0088 0.037(2) Uani 1 1 d . . .
C181 C 0.8373 -0.1362 1.0125 0.053(3) Uani 1 1 d . . .
H181 H 0.8325 -0.1747 1.0193 0.064 Uiso 1 1 calc R . .
C182 C 0.8937 -0.1120 1.0061 0.051(3) Uani 1 1 d . . .
H182 H 0.9283 -0.1333 1.0101 0.061 Uiso 1 1 calc R . .
C183 C 0.8990 -0.0573 0.9939 0.060(3) Uani 1 1 d . . .
H183 H 0.9358 -0.0412 0.9873 0.072 Uiso 1 1 calc R . .
C184 C 0.8484 -0.0260 0.9917 0.038(2) Uani 1 1 d . . .
H184 H 0.8527 0.0124 0.9846 0.045 Uiso 1 1 calc R . .
C185 C 0.9181 0.1483 0.6581 0.033(2) Uani 1 1 d . . .
H185 H 0.9289 0.1710 0.6365 0.040 Uiso 1 1 calc R . .
C186 C 0.8729 0.0992 0.6417 0.033(2) Uani 1 1 d . . .
H186 H 0.8540 0.0890 0.6092 0.040 Uiso 1 1 calc R . .
C187 C 0.8546 0.0648 0.6719 0.027(2) Uani 1 1 d . . .
H187 H 0.8226 0.0323 0.6608 0.033 Uiso 1 1 calc R . .
C188 C 0.8869 0.0811 0.7209 0.028(2) Uani 1 1 d . . .
C189 C 0.9318 0.1308 0.7345 0.027(2) Uani 1 1 d . . .
C190 C 0.9644 0.1497 0.7829 0.025(2) Uani 1 1 d . . .
C191 C 0.9523 0.1196 0.8182 0.031(2) Uani 1 1 d . . .
C192 C 0.9861 0.1405 0.8637 0.041(3) Uani 1 1 d . . .
H192 H 0.9769 0.1226 0.8881 0.050 Uiso 1 1 calc R . .
C193 C 1.0333 0.1871 0.8739 0.040(2) Uani 1 1 d . . .
H193 H 1.0577 0.2007 0.9052 0.049 Uiso 1 1 calc R . .
C194 C 1.0445 0.2143 0.8371 0.029(2) Uani 1 1 d . . .
H194 H 1.0774 0.2461 0.8441 0.035 Uiso 1 1 calc R . .
C195 C 0.8738 0.0499 0.7560 0.028(2) Uani 1 1 d . . .
C196 C 0.9042 0.0688 0.8022 0.026(2) Uani 1 1 d . . .
C197 C 0.8429 -0.0087 0.7966 0.025(2) Uani 1 1 d . . .
C198 C 0.8111 -0.0602 0.8092 0.040(2) Uani 1 1 d . . .
C199 C 0.7717 -0.1029 0.7765 0.050(3) Uani 1 1 d . . .
H199 H 0.7631 -0.0988 0.7445 0.060 Uiso 1 1 calc R . .
C200 C 0.7448 -0.1511 0.7892 0.048(3) Uani 1 1 d . . .
H200 H 0.7191 -0.1809 0.7663 0.058 Uiso 1 1 calc R . .
C201 C 0.7554 -0.1563 0.8366 0.047(3) Uani 1 1 d . . .
C202 C 0.7935 -0.1143 0.8685 0.044(2) Uani 1 1 d . . .
H202 H 0.8015 -0.1185 0.9004 0.053 Uiso 1 1 calc R . .
C203 C 0.8206 -0.0667 0.8569 0.034(2) Uani 1 1 d . . .
H203 H 0.8462 -0.0373 0.8804 0.041 Uiso 1 1 calc R . .
C204 C 0.7224 -0.2088 0.8494 0.042(2) Uani 1 1 d . . .
C205 C 0.6608 -0.2938 0.8411 0.062(2) Uani 1 1 d GU . .
C206 C 0.6803 -0.2784 0.8887 0.065(2) Uani 1 1 d GU . .
C207 C 0.6583 -0.3134 0.9167 0.084(3) Uani 1 1 d GU . .
H207 H 0.6716 -0.3028 0.9493 0.101 Uiso 1 1 calc R . .
C208 C 0.6168 -0.3638 0.8971 0.079(3) Uani 1 1 d GU . .
H208 H 0.6018 -0.3877 0.9163 0.095 Uiso 1 1 calc R . .
C209 C 0.5973 -0.3792 0.8495 0.077(3) Uani 1 1 d GU . .
H209 H 0.5690 -0.4136 0.8361 0.092 Uiso 1 1 calc R . .
C210 C 0.6193 -0.3442 0.8215 0.076(3) Uani 1 1 d GU . .
H210 H 0.6060 -0.3547 0.7889 0.091 Uiso 1 1 calc R . .
C211 C 0.9081 0.2822 0.7658 0.037(2) Uani 1 1 d . . .
H211 H 0.9225 0.2626 0.7923 0.044 Uiso 1 1 calc R . .
C212 C 0.8570 0.3127 0.7616 0.051(3) Uani 1 1 d . . .
H212 H 0.8372 0.3141 0.7849 0.061 Uiso 1 1 calc R . .
C213 C 0.8354 0.3411 0.7228 0.045(2) Uani 1 1 d . . .
H213 H 0.8014 0.3630 0.7197 0.054 Uiso 1 1 calc R . .
C214 C 0.8640 0.3371 0.6885 0.048(3) Uani 1 1 d . . .
H214 H 0.8489 0.3557 0.6615 0.057 Uiso 1 1 calc R . .
C215 C 0.9138 0.3065 0.6935 0.033(2) Uani 1 1 d . . .
C216 C 0.9481 0.2993 0.6599 0.032(2) Uani 1 1 d . . .
C217 C 0.9290 0.3187 0.6169 0.044(2) Uani 1 1 d . . .
H217 H 0.8936 0.3393 0.6087 0.053 Uiso 1 1 calc R . .
C218 C 0.9609 0.3083 0.5861 0.050(3) Uani 1 1 d . . .
H218 H 0.9461 0.3185 0.5555 0.059 Uiso 1 1 calc R . .
C219 C 1.0151 0.2826 0.6010 0.040(2) Uani 1 1 d . . .
H219 H 1.0405 0.2778 0.5816 0.048 Uiso 1 1 calc R . .
C220 C 1.0317 0.2645 0.6433 0.031(2) Uani 1 1 d . . .
H220 H 1.0684 0.2458 0.6526 0.037 Uiso 1 1 calc R . .
C221 C 1.0776 0.3513 0.7923 0.040(2) Uani 1 1 d . . .
H221 H 1.0359 0.3614 0.7858 0.048 Uiso 1 1 calc R . .
C222 C 1.1289 0.3895 0.8221 0.059(3) Uani 1 1 d . . .
H222 H 1.1218 0.4238 0.8366 0.071 Uiso 1 1 calc R . .
C223 C 1.1904 0.3768 0.8303 0.049(3) Uani 1 1 d . . .
H223 H 1.2261 0.4023 0.8504 0.059 Uiso 1 1 calc R . .
C224 C 1.1988 0.3266 0.8088 0.045(2) Uani 1 1 d . . .
H224 H 1.2405 0.3172 0.8133 0.054 Uiso 1 1 calc R . .
C225 C 1.1455 0.2897 0.7806 0.030(2) Uani 1 1 d . . .
C226 C 1.1497 0.2349 0.7564 0.033(2) Uani 1 1 d . . .
C227 C 1.2082 0.2174 0.7585 0.042(2) Uani 1 1 d . . .
H227 H 1.2471 0.2409 0.7758 0.051 Uiso 1 1 calc R . .
C228 C 1.2087 0.1648 0.7347 0.043(2) Uani 1 1 d . . .
H228 H 1.2479 0.1527 0.7344 0.052 Uiso 1 1 calc R . .
C229 C 1.1498 0.1299 0.7111 0.039(2) Uani 1 1 d . . .
H229 H 1.1486 0.0934 0.6954 0.047 Uiso 1 1 calc R . .
C230 C 1.0937 0.1500 0.7111 0.037(2) Uani 1 1 d . . .
H230 H 1.0542 0.1267 0.6947 0.044 Uiso 1 1 calc R . .
C231 C 0.1164 0.4470 0.3241 0.032(2) Uani 1 1 d . . .
H231 H 0.1224 0.4545 0.3563 0.038 Uiso 1 1 calc R . .
C232 C 0.1422 0.4885 0.3021 0.035(2) Uani 1 1 d . . .
H232 H 0.1658 0.5235 0.3193 0.041 Uiso 1 1 calc R . .
C233 C 0.1332 0.4783 0.2550 0.039(2) Uani 1 1 d . . .
H233 H 0.1524 0.5053 0.2400 0.047 Uiso 1 1 calc R . .
C234 C 0.0965 0.4290 0.2306 0.030(2) Uani 1 1 d . . .
C235 C 0.0725 0.3875 0.2544 0.030(2) Uani 1 1 d . . .
C236 C 0.0340 0.3350 0.2313 0.029(2) Uani 1 1 d . . .
C237 C 0.0172 0.3226 0.1829 0.0243(19) Uani 1 1 d . . .
C238 C -0.0213 0.2701 0.1613 0.031(2) Uani 1 1 d . . .
H238 H -0.0337 0.2601 0.1287 0.037 Uiso 1 1 calc R . .
C239 C -0.0407 0.2327 0.1904 0.031(2) Uani 1 1 d . . .
H239 H -0.0667 0.1970 0.1773 0.037 Uiso 1 1 calc R . .
C240 C -0.0215 0.2486 0.2385 0.0264(19) Uani 1 1 d . . .
H240 H -0.0350 0.2233 0.2574 0.032 Uiso 1 1 calc R . .
C241 C 0.0786 0.4144 0.1805 0.0267(19) Uani 1 1 d . . .
C242 C 0.0404 0.3643 0.1586 0.028(2) Uani 1 1 d . . .
C243 C 0.0626 0.4151 0.1083 0.030(2) Uani 1 1 d . . .
C244 C 0.0625 0.4336 0.0637 0.035(2) Uani 1 1 d . . .
C245 C 0.0986 0.4864 0.0636 0.048(3) Uani 1 1 d . . .
H245 H 0.1231 0.5093 0.0918 0.058 Uiso 1 1 calc R . .
C246 C 0.0972 0.5039 0.0211 0.043(2) Uani 1 1 d . . .
H246 H 0.1213 0.5398 0.0213 0.052 Uiso 1 1 calc R . .
C247 C 0.0639 0.4736 -0.0211 0.047(3) Uani 1 1 d . . .
C248 C 0.0262 0.4208 -0.0188 0.048(3) Uani 1 1 d . . .
H248 H 0.0004 0.3983 -0.0469 0.057 Uiso 1 1 calc R . .
C249 C 0.0267 0.4026 0.0215 0.036(2) Uani 1 1 d . . .
H249 H 0.0017 0.3672 0.0213 0.044 Uiso 1 1 calc R . .
C250 C 0.0614 0.4924 -0.0658 0.048(3) Uani 1 1 d . . .
C251 C 0.0391 0.4938 -0.1410 0.059(2) Uani 1 1 d GU . .
C252 C 0.0842 0.5428 -0.1253 0.062(2) Uani 1 1 d GU . .
C253 C 0.1029 0.5740 -0.1568 0.079(3) Uani 1 1 d GU . .
H253 H 0.1337 0.6075 -0.1460 0.095 Uiso 1 1 calc R . .
C254 C 0.0765 0.5563 -0.2040 0.078(3) Uani 1 1 d GU . .
H254 H 0.0893 0.5777 -0.2255 0.093 Uiso 1 1 calc R . .
C255 C 0.0315 0.5073 -0.2198 0.074(3) Uani 1 1 d GU . .
H255 H 0.0134 0.4952 -0.2521 0.089 Uiso 1 1 calc R . .
C256 C 0.0127 0.4761 -0.1883 0.068(2) Uani 1 1 d GU . .
H256 H -0.0181 0.4426 -0.1991 0.081 Uiso 1 1 calc R . .
C257 C -0.0851 0.3581 0.2974 0.035(2) Uani 1 1 d . . .
H257 H -0.0915 0.3351 0.2691 0.042 Uiso 1 1 calc R . .
C258 C -0.1347 0.3853 0.3035 0.041(2) Uani 1 1 d . . .
H258 H -0.1734 0.3830 0.2785 0.049 Uiso 1 1 calc R . .
C259 C -0.1278 0.4163 0.3462 0.039(2) Uani 1 1 d . . .
H259 H -0.1623 0.4331 0.3511 0.046 Uiso 1 1 calc R . .
C260 C -0.0688 0.4216 0.3813 0.042(2) Uani 1 1 d . . .
H260 H -0.0622 0.4432 0.4103 0.050 Uiso 1 1 calc R . .
C261 C -0.0200 0.3951 0.3734 0.030(2) Uani 1 1 d . . .
C262 C 0.0429 0.3995 0.4080 0.032(2) Uani 1 1 d . . .
C263 C 0.0612 0.4329 0.4506 0.047(3) Uani 1 1 d . . .
H263 H 0.0321 0.4547 0.4585 0.056 Uiso 1 1 calc R . .
C264 C 0.1207 0.4342 0.4808 0.046(3) Uani 1 1 d . . .
H264 H 0.1332 0.4571 0.5098 0.056 Uiso 1 1 calc R . .
C265 C 0.1635 0.4027 0.4699 0.060(3) Uani 1 1 d . . .
H265 H 0.2059 0.4043 0.4904 0.071 Uiso 1 1 calc R . .
C266 C 0.1411 0.3678 0.4265 0.040(2) Uani 1 1 d . . .
H266 H 0.1688 0.3434 0.4196 0.048 Uiso 1 1 calc R . .
C267 C -0.0349 0.2322 0.3536 0.034(2) Uani 1 1 d . . .
H267 H -0.0628 0.2597 0.3532 0.040 Uiso 1 1 calc R . .
C268 C -0.0536 0.1787 0.3606 0.040(2) Uani 1 1 d . . .
H268 H -0.0932 0.1698 0.3660 0.048 Uiso 1 1 calc R . .
C269 C -0.0161 0.1366 0.3599 0.047(2) Uani 1 1 d . . .
H269 H -0.0303 0.0978 0.3619 0.056 Uiso 1 1 calc R . .
C270 C 0.0442 0.1542 0.3560 0.044(2) Uani 1 1 d . . .
H270 H 0.0736 0.1275 0.3588 0.053 Uiso 1 1 calc R . .
C271 C 0.0616 0.2093 0.3482 0.035(2) Uani 1 1 d . . .
C272 C 0.1226 0.2294 0.3415 0.0268(19) Uani 1 1 d . . .
C273 C 0.1700 0.1966 0.3451 0.053(3) Uani 1 1 d . . .
H273 H 0.1644 0.1580 0.3514 0.064 Uiso 1 1 calc R . .
C274 C 0.2273 0.2205 0.3392 0.057(3) Uani 1 1 d . . .
H274 H 0.2618 0.1990 0.3431 0.069 Uiso 1 1 calc R . .
C275 C 0.2327 0.2757 0.3278 0.046(2) Uani 1 1 d . . .
H275 H 0.2702 0.2922 0.3222 0.055 Uiso 1 1 calc R . .
C276 C 0.1817 0.3074 0.3244 0.040(2) Uani 1 1 d . . .
H276 H 0.1856 0.3451 0.3158 0.048 Uiso 1 1 calc R . .
C277 C -0.0001 0.4570 0.6479 0.111(5) Uani 1 1 d . . .
H27A H -0.0229 0.4342 0.6648 0.167 Uiso 1 1 calc R . .
H27B H -0.0280 0.4567 0.6159 0.167 Uiso 1 1 calc R . .
H27C H 0.0121 0.4964 0.6630 0.167 Uiso 1 1 calc R . .
C278 C 0.0608 0.4310 0.6477 0.067(3) Uani 1 1 d . . .
C279 C 0.1013 0.4133 0.6851 0.063(3) Uani 1 1 d . . .
H279 H 0.0952 0.4186 0.7145 0.076 Uiso 1 1 calc R . .
C280 C 0.1533 0.3867 0.6806 0.070(3) Uani 1 1 d . . .
H280 H 0.1803 0.3727 0.7069 0.084 Uiso 1 1 calc R . .
C281 C 0.1657 0.3805 0.6400 0.082(4) Uani 1 1 d . . .
H281 H 0.2016 0.3636 0.6381 0.099 Uiso 1 1 calc R . .
C282 C 0.1250 0.3991 0.6015 0.072(3) Uani 1 1 d . . .
H282 H 0.1328 0.3946 0.5727 0.086 Uiso 1 1 calc R . .
C283 C 0.0744 0.4237 0.6043 0.072(3) Uani 1 1 d . . .
H283 H 0.0472 0.4364 0.5774 0.086 Uiso 1 1 calc R . .
C284 C 0.1184 0.1611 0.4709 0.099(4) Uani 1 1 d . . .
H28A H 0.1322 0.1748 0.4456 0.148 Uiso 1 1 calc R . .
H28B H 0.1052 0.1196 0.4647 0.148 Uiso 1 1 calc R . .
H28C H 0.1538 0.1703 0.5001 0.148 Uiso 1 1 calc R . .
C285 C 0.0618 0.1905 0.4744 0.064(3) Uani 1 1 d . . .
C286 C 0.0052 0.1549 0.4731 0.064(3) Uani 1 1 d . . .
H286 H 0.0051 0.1147 0.4717 0.076 Uiso 1 1 calc R . .
C287 C -0.0508 0.1769 0.4739 0.085(4) Uani 1 1 d . . .
H287 H -0.0883 0.1523 0.4724 0.103 Uiso 1 1 calc R . .
C288 C -0.0491 0.2362 0.4768 0.082(4) Uani 1 1 d . . .
H288 H -0.0849 0.2527 0.4795 0.098 Uiso 1 1 calc R . .
C289 C 0.0029 0.2699 0.4757 0.079(4) Uani 1 1 d . . .
H289 H 0.0014 0.3097 0.4745 0.095 Uiso 1 1 calc R . .
C290 C 0.0608 0.2482 0.4764 0.070(3) Uani 1 1 d . . .
H290 H 0.0979 0.2737 0.4783 0.085 Uiso 1 1 calc R . .
C291 C 0.2142 0.1719 0.8625 0.109(5) Uani 1 1 d . . .
H29A H 0.1795 0.1643 0.8328 0.164 Uiso 1 1 calc R . .
H29B H 0.2275 0.2133 0.8703 0.164 Uiso 1 1 calc R . .
H29C H 0.1992 0.1566 0.8868 0.164 Uiso 1 1 calc R . .
C292 C 0.2712 0.1431 0.8589 0.071(4) Uani 1 1 d . . .
C293 C 0.2721 0.0849 0.8574 0.068(4) Uani 1 1 d . . .
H293 H 0.2353 0.0594 0.8562 0.082 Uiso 1 1 calc R . .
C294 C 0.3300 0.0637 0.8575 0.069(4) Uani 1 1 d . . .
H294 H 0.3315 0.0238 0.8580 0.083 Uiso 1 1 calc R . .
C295 C 0.3824 0.0980 0.8570 0.083(4) Uani 1 1 d . . .
H295 H 0.4188 0.0819 0.8550 0.100 Uiso 1 1 calc R . .
C296 C 0.3833 0.1572 0.8594 0.079(4) Uani 1 1 d . . .
H296 H 0.4208 0.1819 0.8608 0.095 Uiso 1 1 calc R . .
C297 C 0.3280 0.1792 0.8596 0.067(3) Uani 1 1 d . . .
H297 H 0.3279 0.2193 0.8603 0.081 Uiso 1 1 calc R . .
C298 C 0.6658 0.2103 0.0173 0.122(5) Uani 1 1 d . . .
H29D H 0.6532 0.1727 -0.0013 0.183 Uiso 1 1 calc R . .
H29E H 0.6923 0.2061 0.0488 0.183 Uiso 1 1 calc R . .
H29F H 0.6902 0.2361 0.0032 0.183 Uiso 1 1 calc R . .
C299 C 0.6057 0.2353 0.0189 0.068(3) Uani 1 1 d . . .
C300 C 0.5937 0.2431 0.0617 0.066(3) Uani 1 1 d . . .
H300 H 0.6215 0.2310 0.0887 0.079 Uiso 1 1 calc R . .
C301 C 0.5414 0.2683 0.0642 0.066(3) Uani 1 1 d . . .
H301 H 0.5341 0.2732 0.0931 0.080 Uiso 1 1 calc R . .
C302 C 0.5001 0.2863 0.0261 0.085(4) Uani 1 1 d . . .
H302 H 0.4636 0.3025 0.0277 0.102 Uiso 1 1 calc R . .
C303 C 0.5145 0.2796 -0.0148 0.069(4) Uani 1 1 d . . .
H303 H 0.4885 0.2941 -0.0413 0.083 Uiso 1 1 calc R . .
C304 C 0.5652 0.2527 -0.0190 0.065(3) Uani 1 1 d . . .
H304 H 0.5713 0.2466 -0.0483 0.078 Uiso 1 1 calc R . .
C305 C 0.5494 0.5049 0.1961 0.091(4) Uani 1 1 d . . .
H30A H 0.5148 0.4975 0.1664 0.137 Uiso 1 1 calc R . .
H30B H 0.5634 0.5462 0.2039 0.137 Uiso 1 1 calc R . .
H30C H 0.5340 0.4899 0.2204 0.137 Uiso 1 1 calc R . .
C306 C 0.6051 0.4755 0.1927 0.072(4) Uani 1 1 d . . .
C307 C 0.6062 0.4174 0.1905 0.075(4) Uani 1 1 d . . .
H307 H 0.5691 0.3917 0.1884 0.090 Uiso 1 1 calc R . .
C308 C 0.6637 0.3968 0.1916 0.069(3) Uani 1 1 d . . .
H308 H 0.6658 0.3571 0.1933 0.082 Uiso 1 1 calc R . .
C309 C 0.7150 0.4305 0.1902 0.077(4) Uani 1 1 d . . .
H309 H 0.7510 0.4140 0.1880 0.093 Uiso 1 1 calc R . .
C310 C 0.7167 0.4893 0.1920 0.068(3) Uani 1 1 d . . .
H310 H 0.7542 0.5133 0.1926 0.082 Uiso 1 1 calc R . .
C311 C 0.6626 0.5125 0.1928 0.069(3) Uani 1 1 d . . .
H311 H 0.6629 0.5527 0.1935 0.083 Uiso 1 1 calc R . .
C312 C 0.6670 0.1234 0.3157 0.096(4) Uani 1 1 d . . .
H31A H 0.6452 0.0998 0.3328 0.145 Uiso 1 1 calc R . .
H31B H 0.6383 0.1234 0.2840 0.145 Uiso 1 1 calc R . .
H31C H 0.6792 0.1626 0.3312 0.145 Uiso 1 1 calc R . .
C313 C 0.7279 0.0983 0.3142 0.065(3) Uani 1 1 d . . .
C314 C 0.7678 0.0808 0.3526 0.076(4) Uani 1 1 d . . .
H314 H 0.7612 0.0870 0.3817 0.091 Uiso 1 1 calc R . .
C315 C 0.8190 0.0535 0.3486 0.075(4) Uani 1 1 d . . .
H315 H 0.8446 0.0385 0.3750 0.090 Uiso 1 1 calc R . .
C316 C 0.8336 0.0477 0.3077 0.065(3) Uani 1 1 d . . .
H316 H 0.8705 0.0322 0.3063 0.078 Uiso 1 1 calc R . .
C317 C 0.7917 0.0654 0.2691 0.083(4) Uani 1 1 d . . .
H317 H 0.7991 0.0595 0.2403 0.099 Uiso 1 1 calc R . .
C318 C 0.7400 0.0911 0.2704 0.075(4) Uani 1 1 d . . .
H318 H 0.7130 0.1038 0.2433 0.089 Uiso 1 1 calc R . .
C319 C 0.4628 0.1001 0.4746 0.169(5) Uani 1 1 d DU . .
C320 C 0.4025 0.0592 0.4368 0.081(3) Uani 1 1 d DU . .
C322 C 0.3753 0.2249 0.3424 0.069(3) Uani 1 1 d DU . .
C321 C 0.4007 0.2666 0.3897 0.207(5) Uani 1 1 d DU . .
C324 C 0.7400 0.3933 0.7731 0.051(2) Uani 1 1 d DU . .
C323 C 0.7977 0.4341 0.8096 0.015 Uani 1 1 d DU . .
Cl1 Cl 0.3326 0.3557 0.9374 0.0458(6) Uani 1 1 d . . .
Cl2 Cl 0.3342 0.3111 0.7290 0.0452(6) Uani 1 1 d . . .
Cl3 Cl 0.7864 0.2634 0.1812 0.0461(6) Uani 1 1 d . . .
Cl4 Cl 0.5469 0.0700 0.1522 0.0446(6) Uani 1 1 d . . .
Cl5 Cl 0.8806 0.4035 0.4855 0.0446(5) Uani 1 1 d . . .
Cl6 Cl 0.9990 0.0216 0.6043 0.0445(5) Uani 1 1 d . . .
N1 N 0.6771 0.8626 0.4588 0.029 Uani 1 1 d . . .
N2 N 0.6137 0.8308 0.3702 0.025 Uani 1 1 d . . .
N3 N 0.5511 0.6981 0.4952 0.029 Uani 1 1 d . . .
N4 N 0.5011 0.6662 0.4193 0.034 Uani 1 1 d . . .
N5 N 0.3532 0.4150 0.4873 0.055 Uani 1 1 d . . .
N6 N 0.6041 0.9461 0.4002 0.029 Uani 1 1 d . . .
N7 N 0.6654 0.9378 0.3401 0.032 Uani 1 1 d . . .
N8 N 0.7589 0.8684 0.4002 0.030 Uani 1 1 d . . .
N9 N 0.7511 0.9678 0.4392 0.030 Uani 1 1 d . . .
N10 N 0.6506 0.3681 0.4078 0.026 Uani 1 1 d . . .
N11 N 0.5832 0.2697 0.3654 0.027 Uani 1 1 d . . .
N12 N 0.6374 0.3024 0.5556 0.032 Uani 1 1 d . . .
N13 N 0.5736 0.2208 0.5175 0.028 Uani 1 1 d . . .
N14 N 0.6359 0.1988 0.7718 0.054 Uani 1 1 d . . .
N15 N 0.6937 0.3026 0.3348 0.027 Uani 1 1 d . . .
N16 N 0.5827 0.3000 0.2712 0.031 Uani 1 1 d . . .
N17 N 0.5384 0.3806 0.3344 0.029 Uani 1 1 d . . .
N18 N 0.6445 0.4173 0.3195 0.030 Uani 1 1 d . . .
N19 N 0.7193 0.5025 0.9628 0.025 Uani 1 1 d . . .
N20 N 0.6565 0.4701 0.8746 0.028 Uani 1 1 d . . .
N21 N 0.8307 0.6668 0.9137 0.031 Uani 1 1 d . . .
N22 N 0.7821 0.6346 0.8377 0.028 Uani 1 1 d . . .
N23 N 0.9807 0.9186 0.8460 0.051 Uani 1 1 d . . .
N24 N 0.5740 0.4650 0.9328 0.029 Uani 1 1 d . . .
N25 N 0.5822 0.3652 0.8937 0.030 Uani 1 1 d . . .
N26 N 0.7294 0.3872 0.9335 0.027 Uani 1 1 d . . .
N27 N 0.6685 0.3958 0.9936 0.031 Uani 1 1 d . . .
N28 N 0.7496 0.0637 0.9677 0.028 Uani 1 1 d . . .
N29 N 0.6821 -0.0350 0.9251 0.028 Uani 1 1 d . . .
N30 N 0.7594 0.1124 0.8157 0.030 Uani 1 1 d . . .
N31 N 0.6957 0.0316 0.7778 0.033 Uani 1 1 d . . .
N32 N 0.6951 0.1333 0.5608 0.052 Uani 1 1 d . . .
N33 N 0.6398 0.0308 0.9988 0.029 Uani 1 1 d . . .
N34 N 0.7504 0.0339 1.0621 0.029 Uani 1 1 d . . .
N35 N 0.6885 -0.0840 1.0141 0.030 Uani 1 1 d . . .
N36 N 0.7949 -0.0469 0.9989 0.028 Uani 1 1 d . . .
N37 N 0.9468 0.1643 0.7039 0.026 Uani 1 1 d . . .
N38 N 1.0104 0.1968 0.7925 0.027 Uani 1 1 d . . .
N39 N 0.8345 -0.0007 0.7525 0.032 Uani 1 1 d . . .
N40 N 0.8846 0.0320 0.8285 0.030 Uani 1 1 d . . .
N41 N 0.6865 -0.2515 0.8208 0.053 Uani 1 1 d . . .
N42 N 0.9378 0.2797 0.7334 0.030 Uani 1 1 d . . .
N43 N 0.9986 0.2715 0.6732 0.028 Uani 1 1 d . . .
N44 N 1.0840 0.3012 0.7724 0.030 Uani 1 1 d . . .
N45 N 1.0925 0.2017 0.7336 0.029 Uani 1 1 d . . .
N46 N 0.0837 0.3974 0.3011 0.027 Uani 1 1 d . . .
N47 N 0.0153 0.2982 0.2584 0.026 Uani 1 1 d . . .
N48 N 0.0934 0.4463 0.1496 0.029 Uani 1 1 d . . .
N49 N 0.0291 0.3653 0.1117 0.032 Uani 1 1 d . . .
N50 N 0.0297 0.4668 -0.1054 0.050 Uani 1 1 d . . .
N51 N -0.0269 0.3643 0.3321 0.031 Uani 1 1 d . . .
N52 N 0.0843 0.3670 0.3954 0.030 Uani 1 1 d . . .
N53 N 0.0219 0.2492 0.3471 0.030 Uani 1 1 d . . .
N54 N 0.1283 0.2873 0.3327 0.031 Uani 1 1 d . . .
N55 N 0.5260 0.1066 0.4974 0.093 Uani 1 1 d DU . .
N56 N 0.3842 0.3095 0.4127 0.100 Uani 1 1 d DU . .
N57 N 0.8599 0.4397 0.8319 0.098 Uani 1 1 d DU . .
O1 O 0.3509 0.3298 0.9017 0.125(3) Uani 1 1 d U . .
O2 O 0.3737 0.3564 0.9811 0.153 Uani 1 1 d U . .
O3 O 0.2748 0.3178 0.9362 0.100 Uani 1 1 d U . .
O4 O 0.3204 0.4116 0.9294 0.067 Uani 1 1 d U . .
O5 O 0.3167 0.3361 0.7645 0.132 Uani 1 1 d U . .
O6 O 0.3920 0.3488 0.7307 0.104 Uani 1 1 d U . .
O7 O 0.3458 0.2545 0.7371 0.066 Uani 1 1 d U . .
O8 O 0.2916 0.3105 0.6852 0.154 Uani 1 1 d U . .
O9 O 0.8000 0.2558 0.1375 0.107 Uani 1 1 d U . .
O10 O 0.7222 0.2393 0.1697 0.120 Uani 1 1 d U . .
O11 O 0.8240 0.2331 0.2150 0.066 Uani 1 1 d U . .
O12 O 0.8033 0.3192 0.1957 0.151 Uani 1 1 d U . .
O13 O 0.5093 0.1006 0.1185 0.064 Uani 1 1 d U . .
O14 O 0.6099 0.0953 0.1636 0.121 Uani 1 1 d U . .
O15 O 0.5289 0.0139 0.1376 0.153 Uani 1 1 d U . .
O16 O 0.5339 0.0774 0.1960 0.097 Uani 1 1 d U . .
O17 O 0.9448 0.4294 0.4977 0.121 Uani 1 1 d U . .
O18 O 0.8429 0.4334 0.4516 0.064 Uani 1 1 d U . .
O19 O 0.8675 0.4107 0.5290 0.101 Uani 1 1 d U . .
O20 O 0.8632 0.3479 0.4720 0.153 Uani 1 1 d U . .
O21 O 1.0159 -0.0026 0.5688 0.125 Uani 1 1 d U . .
O22 O 1.0419 0.0222 0.6479 0.150 Uani 1 1 d U . .
O23 O 0.9415 -0.0155 0.6035 0.106 Uani 1 1 d U . .
O24 O 0.9877 0.0787 0.5960 0.063 Uani 1 1 d U . .
Ru1 Ru 0.6798 0.9030 0.4016 0.025 Uani 1 1 d . . .
Ru2 Ru 0.6163 0.3395 0.3380 0.025 Uani 1 1 d . . .
Ru3 Ru 0.6535 0.4304 0.9318 0.025 Uani 1 1 d . . .
Ru4 Ru 0.7170 -0.0062 0.9953 0.025 Uani 1 1 d . . .
Ru5 Ru 1.0131 0.2363 0.7349 0.025 Uani 1 1 d . . .
Ru6 Ru 0.0503 0.3272 0.3286 0.025 Uani 1 1 d . . .
S1 S 0.3974 0.4518 0.5739 0.064 Uani 1 1 d . . .
S2 S 0.5565 0.1111 0.7327 0.063 Uani 1 1 d . . .
S3 S 0.9360 0.8813 0.7596 0.064 Uani 1 1 d . . .
S4 S 0.7768 0.2220 0.6006 0.063 Uani 1 1 d . . .
S5 S 0.7306 -0.2147 0.9071 0.063 Uani 1 1 d . . .
S6 S 0.1105 0.5555 -0.0661 0.065 Uani 1 1 d . . .
O25 O 0.7797 0.9289 0.6634 0.030 Uani 1 1 d . . .
O26 O 0.7384 0.3895 0.6224 0.043 Uani 1 1 d . . .
O27 O 0.4413 0.5940 0.3278 0.033 Uani 1 1 d . . .
O28 O 0.5964 0.9439 0.7118 0.027 Uani 1 1 d . . .
O29 O 0.8862 0.7359 0.0021 0.033 Uani 1 1 d . . .
O30 O 0.9282 0.2788 0.0432 0.044 Uani 1 1 d . . .
O31 O 0.6410 0.8898 0.6404 0.075 Uani 1 1 d . . .
O32 O 0.9762 0.2245 0.9758 0.071 Uani 1 1 d . . .
O33 O 0.6932 0.4428 0.6952 0.074 Uani 1 1 d . . .
O35 O 0.7190 0.6400 0.7466 0.109 Uani 1 1 d . . .
O36 O 0.8056 0.2289 0.8334 0.113 Uani 1 1 d . . .
O39 O 0.9467 0.0278 0.9202 0.111 Uani 1 1 d . . .
O40 O 0.0418 0.8872 0.0079 0.124 Uani 1 1 d . . .
O43 O 0.1406 0.3002 0.9167 0.119 Uani 1 1 d . . .
O45 O 0.9240 0.2739 0.8907 0.147 Uani 1 1 d . . .
O46 O 0.2938 0.4484 0.3272 0.139 Uani 1 1 d . . .
O47 O 0.6424 0.3301 0.7927 0.127 Uani 1 1 d . . .
O48 O 0.5826 0.7675 0.7318 0.132 Uani 1 1 d . . .
O49 O 0.8580 0.1979 0.0803 0.119 Uani 1 1 d . . .
O50 O 0.0230 0.3378 0.8725 0.122 Uani 1 1 d . . .
O51 O 0.4798 0.1372 0.2544 0.143 Uani 1 1 d . . .
O52 O 0.0825 0.8974 0.9343 0.133 Uani 1 1 d . . .
O53 O 0.5251 0.3685 0.7486 0.116 Uani 1 1 d . . .
O54 O 0.8060 0.9651 0.5818 0.112 Uani 1 1 d . . .
O55 O 0.8138 0.4700 0.5891 0.121 Uani 1 1 d . . .
O56 O 0.6844 0.0014 0.5372 0.140 Uani 1 1 d . . .
O57 O 0.2506 0.4365 0.4011 0.121 Uani 1 1 d . . .
O58 O 0.7172 0.2912 0.8177 0.133 Uani 0.50 1 d P . .
O59 O 0.6167 0.0441 0.5162 0.157 Uani 0.50 1 d P . .
O60 O 0.3007 0.3749 0.4012 0.141 Uani 0.50 1 d P . .
O61 O 0.9508 0.3779 0.8505 0.059 Uani 0.35 1 d PU . .
O62 O 0.0335 0.9585 0.9326 0.071 Uani 0.35 1 d PU . .
O63 O 0.6349 0.7067 0.7352 0.147 Uani 0.40 1 d PU . .
O64 O 0.8403 0.4317 0.6015 0.048 Uani 1 1 d U . .
O65 O 0.8215 0.2335 0.0634 0.062 Uani 0.25 1 d PU . .
O66 O 0.9410 0.2896 0.0535 0.069 Uani 0.25 1 d PU . .
O67 O 0.8399 0.9270 0.5978 0.039 Uani 0.60 1 d PU . .
O68 O 0.4978 0.4085 0.7377 0.154 Uani 0.30 1 d PU . .
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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N1 C1 C2 121.6 . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.4 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.1 . . ?
C3 C4 C11 125.1 . . ?
C5 C4 C11 116.6 . . ?
N1 C5 C4 122.7 . . ?
N1 C5 C6 115.9 . . ?
C4 C5 C6 121.4 . . ?
N2 C6 C5 116.9 . . ?
N2 C6 C7 121.8 . . ?
C5 C6 C7 121.2 . . ?
C8 C7 C12 126.7 . . ?
C8 C7 C6 117.3 . . ?
C12 C7 C6 115.9 . . ?
C9 C8 C7 119.1 . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 122.3 . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 108.8 . . ?
N3 C11 C4 129.4 . . ?
C12 C11 C4 121.8 . . ?
C11 C12 N4 108.6 . . ?
C11 C12 C7 122.9 . . ?
N4 C12 C7 128.5 . . ?
N3 C13 N4 114.9 . . ?
N3 C13 C14 122.6 . . ?
N4 C13 C14 122.5 . . ?
C19 C14 C15 118.9 . . ?
C19 C14 C13 120.8 . . ?
C15 C14 C13 120.3 . . ?
C16 C15 C14 120.8 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 121.1 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.9 . . ?
C18 C17 C20 119.6 . . ?
C16 C17 C20 121.5 . . ?
C17 C18 C19 119.3 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.9 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N5 C20 C17 124.7 . . ?
N5 C20 S1 115.3 . . ?
C17 C20 S1 120.0 . . ?
N5 C21 C22 112.6 . . ?
N5 C21 C26 124.2 . . ?
C22 C21 C26 123.1 . . ?
C21 C22 C23 124.1 . . ?
C21 C22 S1 110.8 . . ?
C23 C22 S1 125.0 . . ?
C22 C23 C24 108.2 . . ?
C22 C23 H23 125.9 . . ?
C24 C23 H23 125.9 . . ?
C25 C24 C23 128.3 . . ?
C25 C24 H24 115.8 . . ?
C23 C24 H24 115.8 . . ?
C24 C25 C26 122.8 . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C21 C26 C25 113.2 . . ?
C21 C26 H26 123.4 . . ?
C25 C26 H26 123.4 . . ?
N6 C27 C28 121.8 . . ?
N6 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.6 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 118.1 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N6 C31 C30 120.9 . . ?
N6 C31 C32 116.2 . . ?
C30 C31 C32 122.9 . . ?
N7 C32 C33 120.8 . . ?
N7 C32 C31 114.1 . . ?
C33 C32 C31 125.1 . . ?
C34 C33 C32 120.3 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.0 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 118.5 . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 N7 123.4 . . ?
C35 C36 H36 118.3 . . ?
N7 C36 H36 118.3 . . ?
C38 C37 N8 123.7 . . ?
C38 C37 H37 118.2 . . ?
N8 C37 H37 118.2 . . ?
C37 C38 C39 118.9 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 118.3 . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C39 118.7 . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
N8 C41 C40 123.7 . . ?
N8 C41 C42 114.5 . . ?
C40 C41 C42 121.8 . . ?
N9 C42 C43 121.1 . . ?
N9 C42 C41 114.6 . . ?
C43 C42 C41 124.2 . . ?
C44 C43 C42 119.2 . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.4 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 119.5 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
N9 C46 C45 121.4 . . ?
N9 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
N10 C47 C48 123.1 . . ?
N10 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C49 C48 C47 118.3 . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
C48 C49 C50 120.5 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C57 127.2 . . ?
C49 C50 C51 117.5 . . ?
C57 C50 C51 115.3 . . ?
N10 C51 C52 116.6 . . ?
N10 C51 C50 122.0 . . ?
C52 C51 C50 121.3 . . ?
N11 C52 C53 121.9 . . ?
N11 C52 C51 115.9 . . ?
C53 C52 C51 122.2 . . ?
C54 C53 C52 118.7 . . ?
C54 C53 C58 124.6 . . ?
C52 C53 C58 116.5 . . ?
C55 C54 C53 118.1 . . ?
C55 C54 H54 120.9 . . ?
C53 C54 H54 120.9 . . ?
C54 C55 C56 120.7 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
N11 C56 C55 121.9 . . ?
N11 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
N12 C57 C58 107.6 . . ?
N12 C57 C50 129.0 . . ?
C58 C57 C50 123.4 . . ?
N13 C58 C57 108.9 . . ?
N13 C58 C53 130.0 . . ?
C57 C58 C53 121.1 . . ?
N13 C59 N12 114.1 . . ?
N13 C59 C60 123.6 . . ?
N12 C59 C60 122.3 . . ?
C61 C60 C65 118.7 . . ?
C61 C60 C59 121.5 . . ?
C65 C60 C59 119.7 . . ?
C62 C61 C60 120.5 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C61 120.6 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 118.9 . . ?
C64 C63 C66 119.9 . . ?
C62 C63 C66 121.1 . . ?
C65 C64 C63 120.9 . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C60 120.3 . . ?
C64 C65 H65 119.9 . . ?
C60 C65 H65 119.9 . . ?
N14 C66 C63 125.1 . . ?
N14 C66 S2 113.5 . . ?
C63 C66 S2 121.4 . . ?
N14 C67 C72 128.2 . . ?
N14 C67 C68 111.8 . . ?
C72 C67 C68 120.0 . . ?
C69 C68 C67 122.7 . . ?
C69 C68 S2 128.6 . . ?
C67 C68 S2 108.7 . . ?
C68 C69 C70 112.5 . . ?
C68 C69 H69 123.7 . . ?
C70 C69 H69 123.7 . . ?
C71 C70 C69 125.0 . . ?
C71 C70 H70 117.5 . . ?
C69 C70 H70 117.5 . . ?
C70 C71 C72 121.7 . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 118.1 . . ?
C71 C72 H72 121.0 . . ?
C67 C72 H72 121.0 . . ?
C74 C73 N15 121.9 . . ?
C74 C73 H73 119.0 . . ?
N15 C73 H73 119.0 . . ?
C73 C74 C75 120.3 . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C76 C75 C74 118.0 . . ?
C76 C75 H75 121.0 . . ?
C74 C75 H75 121.0 . . ?
C75 C76 C77 119.8 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
N15 C77 C76 121.9 . . ?
N15 C77 C78 114.6 . . ?
C76 C77 C78 123.5 . . ?
N16 C78 C79 121.8 . . ?
N16 C78 C77 115.1 . . ?
C79 C78 C77 123.0 . . ?
C80 C79 C78 118.3 . . ?
C80 C79 H79 120.8 . . ?
C78 C79 H79 120.8 . . ?
C79 C80 C81 120.7 . . ?
C79 C80 H80 119.7 . . ?
C81 C80 H80 119.7 . . ?
C80 C81 C82 119.5 . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
N16 C82 C81 121.5 . . ?
N16 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
N17 C83 C84 122.8 . . ?
N17 C83 H83 118.6 . . ?
C84 C83 H83 118.6 . . ?
C85 C84 C83 118.9 . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C86 C85 C84 119.5 . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C85 C86 C87 120.6 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 H86 119.7 . . ?
N17 C87 C86 119.1 . . ?
N17 C87 C88 116.9 . . ?
C86 C87 C88 124.0 . . ?
N18 C88 C89 123.3 . . ?
N18 C88 C87 112.7 . . ?
C89 C88 C87 123.9 . . ?
C88 C89 C90 118.6 . . ?
C88 C89 H89 120.7 . . ?
C90 C89 H89 120.7 . . ?
C91 C90 C89 119.2 . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
C92 C91 C90 118.7 . . ?
C92 C91 H91 120.7 . . ?
C90 C91 H91 120.7 . . ?
C91 C92 N18 124.0 . . ?
C91 C92 H92 118.0 . . ?
N18 C92 H92 118.0 . . ?
N19 C93 C94 122.5 . . ?
N19 C93 H93 118.7 . . ?
C94 C93 H93 118.7 . . ?
C95 C94 C93 118.6 . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 120.8 . . ?
C94 C95 H95 119.6 . . ?
C96 C95 H95 119.6 . . ?
C95 C96 C97 117.1 . . ?
C95 C96 C103 127.1 . . ?
C97 C96 C103 115.8 . . ?
N19 C97 C96 122.2 . . ?
N19 C97 C98 116.7 . . ?
C96 C97 C98 121.0 . . ?
N20 C98 C99 124.0 . . ?
N20 C98 C97 114.5 . . ?
C99 C98 C97 121.4 . . ?
C98 C99 C100 117.1 . . ?
C98 C99 C104 116.9 . . ?
C100 C99 C104 125.8 . . ?
C101 C100 C99 118.4 . . ?
C101 C100 H100 120.8 . . ?
C99 C100 H100 120.8 . . ?
C102 C101 C100 121.7 . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
N20 C102 C101 121.6 . . ?
N20 C102 H102 119.2 . . ?
C101 C102 H102 119.2 . . ?
N21 C103 C104 107.6 . . ?
N21 C103 C96 129.3 . . ?
C104 C103 C96 123.1 . . ?
N22 C104 C103 110.8 . . ?
N22 C104 C99 127.7 . . ?
C103 C104 C99 121.5 . . ?
N21 C105 N22 114.9 . . ?
N21 C105 C106 122.6 . . ?
N22 C105 C106 122.4 . . ?
C107 C106 C111 118.5 . . ?
C107 C106 C105 123.0 . . ?
C111 C106 C105 118.4 . . ?
C108 C107 C106 122.9 . . ?
C108 C107 H107 118.6 . . ?
C106 C107 H107 118.6 . . ?
C107 C108 C109 120.7 . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
C110 C109 C108 115.9 . . ?
C110 C109 C112 122.8 . . ?
C108 C109 C112 121.3 . . ?
C111 C110 C109 124.6 . . ?
C111 C110 H110 117.7 . . ?
C109 C110 H110 117.7 . . ?
C110 C111 C106 117.3 . . ?
C110 C111 H111 121.3 . . ?
C106 C111 H111 121.3 . . ?
N23 C112 C109 124.7 . . ?
N23 C112 S3 115.6 . . ?
C109 C112 S3 119.7 . . ?
N23 C113 C114 117.5 . . ?
N23 C113 C118 122.4 . . ?
C114 C113 C118 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 S3 133.5 . . ?
C113 C114 S3 106.5 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C117 C116 C115 120.0 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H118 120.0 . . ?
C113 C118 H118 120.0 . . ?
N24 C119 C120 121.6 . . ?
N24 C119 H119 119.2 . . ?
C120 C119 H119 119.2 . . ?
C119 C120 C121 118.7 . . ?
C119 C120 H120 120.6 . . ?
C121 C120 H120 120.6 . . ?
C122 C121 C120 120.1 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C123 C122 C121 118.4 . . ?
C123 C122 H122 120.8 . . ?
C121 C122 H122 120.8 . . ?
N24 C123 C122 123.1 . . ?
N24 C123 C124 114.3 . . ?
C122 C123 C124 122.5 . . ?
N25 C124 C125 122.3 . . ?
N25 C124 C123 114.6 . . ?
C125 C124 C123 123.1 . . ?
C126 C125 C124 118.5 . . ?
C126 C125 H125 120.8 . . ?
C124 C125 H125 120.8 . . ?
C127 C126 C125 119.2 . . ?
C127 C126 H126 120.4 . . ?
C125 C126 H126 120.4 . . ?
C126 C127 C128 119.5 . . ?
C126 C127 H127 120.3 . . ?
C128 C127 H127 120.3 . . ?
N25 C128 C127 123.3 . . ?
N25 C128 H128 118.4 . . ?
C127 C128 H128 118.4 . . ?
N26 C129 C130 122.8 . . ?
N26 C129 H129 118.6 . . ?
C130 C129 H129 118.6 . . ?
C131 C130 C129 118.4 . . ?
C131 C130 H130 120.8 . . ?
C129 C130 H130 120.8 . . ?
C132 C131 C130 119.3 . . ?
C132 C131 H131 120.3 . . ?
C130 C131 H131 120.3 . . ?
C131 C132 C133 120.1 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
N26 C133 C132 121.0 . . ?
N26 C133 C134 113.9 . . ?
C132 C133 C134 125.1 . . ?
N27 C134 C135 120.4 . . ?
N27 C134 C133 116.3 . . ?
C135 C134 C133 123.3 . . ?
C134 C135 C136 120.9 . . ?
C134 C135 H135 119.5 . . ?
C136 C135 H135 119.5 . . ?
C137 C136 C135 117.7 . . ?
C137 C136 H136 121.2 . . ?
C135 C136 H136 121.2 . . ?
C136 C137 C138 119.8 . . ?
C136 C137 H137 120.1 . . ?
C138 C137 H137 120.1 . . ?
N27 C138 C137 122.2 . . ?
N27 C138 H138 118.9 . . ?
C137 C138 H138 118.9 . . ?
N28 C139 C140 123.2 . . ?
N28 C139 H139 118.4 . . ?
C140 C139 H139 118.4 . . ?
C141 C140 C139 118.1 . . ?
C141 C140 H140 121.0 . . ?
C139 C140 H140 121.0 . . ?
C140 C141 C142 119.9 . . ?
C140 C141 H141 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C142 C143 118.8 . . ?
C141 C142 C149 125.8 . . ?
C143 C142 C149 115.3 . . ?
N28 C143 C142 121.5 . . ?
N28 C143 C144 116.1 . . ?
C142 C143 C144 122.4 . . ?
N29 C144 C145 123.6 . . ?
N29 C144 C143 115.6 . . ?
C145 C144 C143 120.8 . . ?
C144 C145 C146 118.2 . . ?
C144 C145 C150 117.3 . . ?
C146 C145 C150 124.6 . . ?
C147 C146 C145 117.9 . . ?
C147 C146 H146 121.1 . . ?
C145 C146 H146 121.1 . . ?
C146 C147 C148 119.9 . . ?
C146 C147 H147 120.1 . . ?
C148 C147 H147 120.1 . . ?
N29 C148 C147 121.8 . . ?
N29 C148 H148 119.1 . . ?
C147 C148 H148 119.1 . . ?
N30 C149 C150 109.3 . . ?
N30 C149 C142 128.7 . . ?
C150 C149 C142 121.8 . . ?
N31 C150 C149 107.3 . . ?
N31 C150 C145 130.3 . . ?
C149 C150 C145 122.3 . . ?
N31 C151 N30 113.7 . . ?
N31 C151 C152 122.4 . . ?
N30 C151 C152 123.9 . . ?
C157 C152 C153 118.7 . . ?
C157 C152 C151 122.5 . . ?
C153 C152 C151 118.8 . . ?
C154 C153 C152 118.5 . . ?
C154 C153 H153 120.7 . . ?
C152 C153 H153 120.7 . . ?
C153 C154 C155 123.8 . . ?
C153 C154 H154 118.1 . . ?
C155 C154 H154 118.1 . . ?
C154 C155 C156 115.8 . . ?
C154 C155 C158 123.5 . . ?
C156 C155 C158 120.6 . . ?
C157 C156 C155 122.4 . . ?
C157 C156 H156 118.8 . . ?
C155 C156 H156 118.8 . . ?
C156 C157 C152 120.6 . . ?
C156 C157 H157 119.7 . . ?
C152 C157 H157 119.7 . . ?
N32 C158 C155 125.8 . . ?
N32 C158 S4 115.1 . . ?
C155 C158 S4 119.1 . . ?
N32 C159 C164 124.3 . . ?
N32 C159 C160 113.4 . . ?
C164 C159 C160 122.2 . . ?
C161 C160 C159 123.1 . . ?
C161 C160 S4 128.4 . . ?
C159 C160 S4 108.5 . . ?
C160 C161 C162 109.6 . . ?
C160 C161 H161 125.2 . . ?
C162 C161 H161 125.2 . . ?
C163 C162 C161 128.5 . . ?
C163 C162 H162 115.7 . . ?
C161 C162 H162 115.7 . . ?
C162 C163 C164 125.3 . . ?
C162 C163 H163 117.3 . . ?
C164 C163 H163 117.3 . . ?
C159 C164 C163 111.0 . . ?
C159 C164 H164 124.5 . . ?
C163 C164 H164 124.5 . . ?
N33 C165 C166 121.6 . . ?
N33 C165 H165 119.2 . . ?
C166 C165 H165 119.2 . . ?
C165 C166 C167 119.4 . . ?
C165 C166 H166 120.3 . . ?
C167 C166 H166 120.3 . . ?
C168 C167 C166 118.4 . . ?
C168 C167 H167 120.8 . . ?
C166 C167 H167 120.8 . . ?
C167 C168 C169 119.7 . . ?
C167 C168 H168 120.2 . . ?
C169 C168 H168 120.2 . . ?
N33 C169 C168 122.4 . . ?
N33 C169 C170 115.0 . . ?
C168 C169 C170 122.6 . . ?
N34 C170 C171 122.5 . . ?
N34 C170 C169 114.2 . . ?
C171 C170 C169 123.3 . . ?
C172 C171 C170 118.1 . . ?
C172 C171 H171 120.9 . . ?
C170 C171 H171 120.9 . . ?
C173 C172 C171 121.3 . . ?
C173 C172 H172 119.3 . . ?
C171 C172 H172 119.3 . . ?
C172 C173 C174 117.4 . . ?
C172 C173 H173 121.3 . . ?
C174 C173 H173 121.3 . . ?
N34 C174 C173 122.9 . . ?
N34 C174 H174 118.6 . . ?
C173 C174 H174 118.6 . . ?
C176 C175 N35 121.9 . . ?
C176 C175 H175 119.0 . . ?
N35 C175 H175 119.0 . . ?
C175 C176 C177 121.6 . . ?
C175 C176 H176 119.2 . . ?
C177 C176 H176 119.2 . . ?
C176 C177 C178 116.7 . . ?
C176 C177 H177 121.6 . . ?
C178 C177 H177 121.6 . . ?
C179 C178 C177 120.3 . . ?
C179 C178 H178 119.8 . . ?
C177 C178 H178 119.8 . . ?
N35 C179 C178 121.6 . . ?
N35 C179 C180 115.3 . . ?
C178 C179 C180 123.2 . . ?
C181 C180 N36 120.7 . . ?
C181 C180 C179 124.5 . . ?
N36 C180 C179 114.8 . . ?
C180 C181 C182 119.5 . . ?
C180 C181 H181 120.3 . . ?
C182 C181 H181 120.3 . . ?
C183 C182 C181 119.8 . . ?
C183 C182 H182 120.1 . . ?
C181 C182 H182 120.1 . . ?
C182 C183 C184 118.1 . . ?
C182 C183 H183 120.9 . . ?
C184 C183 H183 120.9 . . ?
N36 C184 C183 123.6 . . ?
N36 C184 H184 118.2 . . ?
C183 C184 H184 118.2 . . ?
N37 C185 C186 121.6 . . ?
N37 C185 H185 119.2 . . ?
C186 C185 H185 119.2 . . ?
C185 C186 C187 121.5 . . ?
C185 C186 H186 119.3 . . ?
C187 C186 H186 119.3 . . ?
C186 C187 C188 116.8 . . ?
C186 C187 H187 121.6 . . ?
C188 C187 H187 121.6 . . ?
C189 C188 C195 118.7 . . ?
C189 C188 C187 118.0 . . ?
C195 C188 C187 123.2 . . ?
N37 C189 C188 123.4 . . ?
N37 C189 C190 116.2 . . ?
C188 C189 C190 120.4 . . ?
N38 C190 C191 122.0 . . ?
N38 C190 C189 115.8 . . ?
C191 C190 C189 122.0 . . ?
C192 C191 C190 118.1 . . ?
C192 C191 C196 126.5 . . ?
C190 C191 C196 115.4 . . ?
C193 C192 C191 120.5 . . ?
C193 C192 H192 119.7 . . ?
C191 C192 H192 119.7 . . ?
C192 C193 C194 118.7 . . ?
C192 C193 H193 120.7 . . ?
C194 C193 H193 120.7 . . ?
N38 C194 C193 122.4 . . ?
N38 C194 H194 118.8 . . ?
C193 C194 H194 118.8 . . ?
N39 C195 C196 108.7 . . ?
N39 C195 C188 130.7 . . ?
C196 C195 C188 120.6 . . ?
N40 C196 C195 109.6 . . ?
N40 C196 C191 127.4 . . ?
C195 C196 C191 122.9 . . ?
N39 C197 N40 115.7 . . ?
N39 C197 C198 121.5 . . ?
N40 C197 C198 122.7 . . ?
C199 C198 C203 117.7 . . ?
C199 C198 C197 122.5 . . ?
C203 C198 C197 119.8 . . ?
C200 C199 C198 121.2 . . ?
C200 C199 H199 119.4 . . ?
C198 C199 H199 119.4 . . ?
C199 C200 C201 119.6 . . ?
C199 C200 H200 120.2 . . ?
C201 C200 H200 120.2 . . ?
C202 C201 C200 119.2 . . ?
C202 C201 C204 122.5 . . ?
C200 C201 C204 118.3 . . ?
C203 C202 C201 122.3 . . ?
C203 C202 H202 118.9 . . ?
C201 C202 H202 118.9 . . ?
C202 C203 C198 120.0 . . ?
C202 C203 H203 120.0 . . ?
C198 C203 H203 120.0 . . ?
N41 C204 C201 126.0 . . ?
N41 C204 S5 114.5 . . ?
C201 C204 S5 119.5 . . ?
N41 C205 C206 109.3 . . ?
N41 C205 C210 130.7 . . ?
C206 C205 C210 120.0 . . ?
C207 C206 C205 120.0 . . ?
C207 C206 S5 126.0 . . ?
C205 C206 S5 114.0 . . ?
C206 C207 C208 120.0 . . ?
C206 C207 H207 120.0 . . ?
C208 C207 H207 120.0 . . ?
C207 C208 C209 120.0 . . ?
C207 C208 H208 120.0 . . ?
C209 C208 H208 120.0 . . ?
C210 C209 C208 120.0 . . ?
C210 C209 H209 120.0 . . ?
C208 C209 H209 120.0 . . ?
C209 C210 C205 120.0 . . ?
C209 C210 H210 120.0 . . ?
C205 C210 H210 120.0 . . ?
N42 C211 C212 122.2 . . ?
N42 C211 H211 118.9 . . ?
C212 C211 H211 118.9 . . ?
C213 C212 C211 119.1 . . ?
C213 C212 H212 120.4 . . ?
C211 C212 H212 120.4 . . ?
C212 C213 C214 119.3 . . ?
C212 C213 H213 120.4 . . ?
C214 C213 H213 120.4 . . ?
C215 C214 C213 120.2 . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 N42 121.1 . . ?
C214 C215 C216 125.2 . . ?
N42 C215 C216 113.7 . . ?
N43 C216 C217 121.6 . . ?
N43 C216 C215 115.6 . . ?
C217 C216 C215 122.7 . . ?
C218 C217 C216 120.1 . . ?
C218 C217 H217 120.0 . . ?
C216 C217 H217 120.0 . . ?
C217 C218 C219 117.9 . . ?
C217 C218 H218 121.0 . . ?
C219 C218 H218 121.0 . . ?
C220 C219 C218 119.5 . . ?
C220 C219 H219 120.3 . . ?
C218 C219 H219 120.3 . . ?
C219 C220 N43 123.3 . . ?
C219 C220 H220 118.3 . . ?
N43 C220 H220 118.3 . . ?
N44 C221 C222 123.5 . . ?
N44 C221 H221 118.3 . . ?
C222 C221 H221 118.3 . . ?
C223 C222 C221 119.2 . . ?
C223 C222 H222 120.4 . . ?
C221 C222 H222 120.4 . . ?
C224 C223 C222 118.6 . . ?
C224 C223 H223 120.7 . . ?
C222 C223 H223 120.7 . . ?
C223 C224 C225 119.2 . . ?
C223 C224 H224 120.4 . . ?
C225 C224 H224 120.4 . . ?
N44 C225 C224 123.2 . . ?
N44 C225 C226 113.8 . . ?
C224 C225 C226 123.0 . . ?
N45 C226 C227 122.8 . . ?
N45 C226 C225 115.0 . . ?
C227 C226 C225 122.2 . . ?
C226 C227 C228 119.2 . . ?
C226 C227 H227 120.4 . . ?
C228 C227 H227 120.4 . . ?
C227 C228 C229 118.5 . . ?
C227 C228 H228 120.7 . . ?
C229 C228 H228 120.7 . . ?
C230 C229 C228 118.7 . . ?
C230 C229 H229 120.6 . . ?
C228 C229 H229 120.6 . . ?
N45 C230 C229 123.3 . . ?
N45 C230 H230 118.4 . . ?
C229 C230 H230 118.4 . . ?
N46 C231 C232 121.6 . . ?
N46 C231 H231 119.2 . . ?
C232 C231 H231 119.2 . . ?
C233 C232 C231 119.8 . . ?
C233 C232 H232 120.1 . . ?
C231 C232 H232 120.1 . . ?
C234 C233 C232 119.0 . . ?
C234 C233 H233 120.5 . . ?
C232 C233 H233 120.5 . . ?
C233 C234 C235 119.4 . . ?
C233 C234 C241 125.3 . . ?
C235 C234 C241 115.2 . . ?
N46 C235 C234 120.6 . . ?
N46 C235 C236 116.7 . . ?
C234 C235 C236 122.6 . . ?
N47 C236 C237 122.7 . . ?
N47 C236 C235 116.6 . . ?
C237 C236 C235 120.6 . . ?
C236 C237 C238 118.8 . . ?
C236 C237 C242 117.3 . . ?
C238 C237 C242 123.9 . . ?
C237 C238 C239 117.2 . . ?
C237 C238 H238 121.4 . . ?
C239 C238 H238 121.4 . . ?
C240 C239 C238 120.1 . . ?
C240 C239 H239 120.0 . . ?
C238 C239 H239 120.0 . . ?
N47 C240 C239 122.0 . . ?
N47 C240 H240 119.0 . . ?
C239 C240 H240 119.0 . . ?
N48 C241 C242 110.9 . . ?
N48 C241 C234 127.6 . . ?
C242 C241 C234 121.4 . . ?
C241 C242 N49 107.0 . . ?
C241 C242 C237 122.8 . . ?
N49 C242 C237 130.1 . . ?
N48 C243 N49 113.3 . . ?
N48 C243 C244 124.3 . . ?
N49 C243 C244 122.4 . . ?
C249 C244 C245 118.5 . . ?
C249 C244 C243 123.2 . . ?
C245 C244 C243 118.3 . . ?
C246 C245 C244 117.8 . . ?
C246 C245 H245 121.1 . . ?
C244 C245 H245 121.1 . . ?
C247 C246 C245 125.1 . . ?
C247 C246 H246 117.5 . . ?
C245 C246 H246 117.5 . . ?
C246 C247 C248 114.6 . . ?
C246 C247 C250 125.2 . . ?
C248 C247 C250 120.1 . . ?
C249 C248 C247 121.7 . . ?
C249 C248 H248 119.1 . . ?
C247 C248 H248 119.1 . . ?
C248 C249 C244 122.2 . . ?
C248 C249 H249 118.9 . . ?
C244 C249 H249 118.9 . . ?
N50 C250 C247 127.3 . . ?
N50 C250 S6 114.8 . . ?
C247 C250 S6 117.8 . . ?
N50 C251 C252 111.8 . . ?
N50 C251 C256 128.0 . . ?
C252 C251 C256 120.0 . . ?
C251 C252 C253 120.0 . . ?
C251 C252 S6 111.7 . . ?
C253 C252 S6 128.3 . . ?
C252 C253 C254 120.0 . . ?
C252 C253 H253 120.0 . . ?
C254 C253 H253 120.0 . . ?
C253 C254 C255 120.0 . . ?
C253 C254 H254 120.0 . . ?
C255 C254 H254 120.0 . . ?
C256 C255 C254 120.0 . . ?
C256 C255 H255 120.0 . . ?
C254 C255 H255 120.0 . . ?
C255 C256 C251 120.0 . . ?
C255 C256 H256 120.0 . . ?
C251 C256 H256 120.0 . . ?
N51 C257 C258 120.6 . . ?
N51 C257 H257 119.7 . . ?
C258 C257 H257 119.7 . . ?
C257 C258 C259 120.6 . . ?
C257 C258 H258 119.7 . . ?
C259 C258 H258 119.7 . . ?
C260 C259 C258 118.1 . . ?
C260 C259 H259 121.0 . . ?
C258 C259 H259 121.0 . . ?
C261 C260 C259 119.5 . . ?
C261 C260 H260 120.3 . . ?
C259 C260 H260 120.3 . . ?
N51 C261 C260 122.5 . . ?
N51 C261 C262 114.9 . . ?
C260 C261 C262 122.5 . . ?
C263 C262 N52 121.6 . . ?
C263 C262 C261 123.8 . . ?
N52 C262 C261 114.6 . . ?
C264 C263 C262 119.7 . . ?
C264 C263 H263 120.1 . . ?
C262 C263 H263 120.1 . . ?
C263 C264 C265 120.9 . . ?
C263 C264 H264 119.5 . . ?
C265 C264 H264 119.5 . . ?
C264 C265 C266 116.7 . . ?
C264 C265 H265 121.6 . . ?
C266 C265 H265 121.6 . . ?
N52 C266 C265 124.1 . . ?
N52 C266 H266 117.9 . . ?
C265 C266 H266 117.9 . . ?
C268 C267 N53 123.8 . . ?
C268 C267 H267 118.1 . . ?
N53 C267 H267 118.1 . . ?
C267 C268 C269 120.6 . . ?
C267 C268 H268 119.7 . . ?
C269 C268 H268 119.7 . . ?
C268 C269 C270 116.2 . . ?
C268 C269 H269 121.9 . . ?
C270 C269 H269 121.9 . . ?
C271 C270 C269 121.3 . . ?
C271 C270 H270 119.3 . . ?
C269 C270 H270 119.3 . . ?
N53 C271 C270 120.4 . . ?
N53 C271 C272 115.8 . . ?
C270 C271 C272 123.9 . . ?
C273 C272 N54 123.1 . . ?
C273 C272 C271 123.8 . . ?
N54 C272 C271 113.0 . . ?
C272 C273 C274 119.2 . . ?
C272 C273 H273 120.4 . . ?
C274 C273 H273 120.4 . . ?
C275 C274 C273 118.8 . . ?
C275 C274 H274 120.6 . . ?
C273 C274 H274 120.6 . . ?
C274 C275 C276 119.2 . . ?
C274 C275 H275 120.4 . . ?
C276 C275 H275 120.4 . . ?
N54 C276 C275 123.4 . . ?
N54 C276 H276 118.3 . . ?
C275 C276 H276 118.3 . . ?
C278 C277 H27A 109.5 . . ?
C278 C277 H27B 109.5 . . ?
H27A C277 H27B 109.5 . . ?
C278 C277 H27C 109.5 . . ?
H27A C277 H27C 109.5 . . ?
H27B C277 H27C 109.5 . . ?
C279 C278 C283 117.4 . . ?
C279 C278 C277 124.2 . . ?
C283 C278 C277 118.4 . . ?
C278 C279 C280 119.7 . . ?
C278 C279 H279 120.2 . . ?
C280 C279 H279 120.2 . . ?
C281 C280 C279 122.3 . . ?
C281 C280 H280 118.8 . . ?
C279 C280 H280 118.8 . . ?
C280 C281 C282 118.6 . . ?
C280 C281 H281 120.7 . . ?
C282 C281 H281 120.7 . . ?
C283 C282 C281 120.8 . . ?
C283 C282 H282 119.6 . . ?
C281 C282 H282 119.6 . . ?
C282 C283 C278 121.2 . . ?
C282 C283 H283 119.4 . . ?
C278 C283 H283 119.4 . . ?
C285 C284 H28A 109.5 . . ?
C285 C284 H28B 109.5 . . ?
H28A C284 H28B 109.5 . . ?
C285 C284 H28C 109.5 . . ?
H28A C284 H28C 109.5 . . ?
H28B C284 H28C 109.5 . . ?
C290 C285 C286 117.5 . . ?
C290 C285 C284 124.8 . . ?
C286 C285 C284 117.6 . . ?
C287 C286 C285 122.7 . . ?
C287 C286 H286 118.7 . . ?
C285 C286 H286 118.7 . . ?
C288 C287 C286 117.7 . . ?
C288 C287 H287 121.2 . . ?
C286 C287 H287 121.2 . . ?
C289 C288 C287 120.1 . . ?
C289 C288 H288 119.9 . . ?
C287 C288 H288 119.9 . . ?
C288 C289 C290 122.6 . . ?
C288 C289 H289 118.7 . . ?
C290 C289 H289 118.7 . . ?
C285 C290 C289 119.2 . . ?
C285 C290 H290 120.4 . . ?
C289 C290 H290 120.4 . . ?
C292 C291 H29A 109.5 . . ?
C292 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C292 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C293 C292 C297 117.9 . . ?
C293 C292 C291 123.9 . . ?
C297 C292 C291 118.1 . . ?
C292 C293 C294 118.5 . . ?
C292 C293 H293 120.7 . . ?
C294 C293 H293 120.7 . . ?
C295 C294 C293 122.8 . . ?
C295 C294 H294 118.6 . . ?
C293 C294 H294 118.6 . . ?
C294 C295 C296 120.0 . . ?
C294 C295 H295 120.0 . . ?
C296 C295 H295 120.0 . . ?
C297 C296 C295 118.5 . . ?
C297 C296 H296 120.7 . . ?
C295 C296 H296 120.7 . . ?
C296 C297 C292 122.2 . . ?
C296 C297 H297 118.9 . . ?
C292 C297 H297 118.9 . . ?
C299 C298 H29D 109.5 . . ?
C299 C298 H29E 109.5 . . ?
H29D C298 H29E 109.5 . . ?
C299 C298 H29F 109.5 . . ?
H29D C298 H29F 109.5 . . ?
H29E C298 H29F 109.5 . . ?
C304 C299 C300 118.7 . . ?
C304 C299 C298 121.7 . . ?
C300 C299 C298 119.5 . . ?
C301 C300 C299 120.1 . . ?
C301 C300 H300 119.9 . . ?
C299 C300 H300 119.9 . . ?
C302 C301 C300 121.9 . . ?
C302 C301 H301 119.1 . . ?
C300 C301 H301 119.1 . . ?
C301 C302 C303 116.3 . . ?
C301 C302 H302 121.8 . . ?
C303 C302 H302 121.8 . . ?
C302 C303 C304 123.4 . . ?
C302 C303 H303 118.3 . . ?
C304 C303 H303 118.3 . . ?
C299 C304 C303 119.4 . . ?
C299 C304 H304 120.3 . . ?
C303 C304 H304 120.3 . . ?
C306 C305 H30A 109.5 . . ?
C306 C305 H30B 109.5 . . ?
H30A C305 H30B 109.5 . . ?
C306 C305 H30C 109.5 . . ?
H30A C305 H30C 109.5 . . ?
H30B C305 H30C 109.5 . . ?
C307 C306 C311 117.8 . . ?
C307 C306 C305 125.3 . . ?
C311 C306 C305 116.9 . . ?
C306 C307 C308 118.7 . . ?
C306 C307 H307 120.7 . . ?
C308 C307 H307 120.7 . . ?
C309 C308 C307 122.8 . . ?
C309 C308 H308 118.6 . . ?
C307 C308 H308 118.6 . . ?
C308 C309 C310 121.0 . . ?
C308 C309 H309 119.5 . . ?
C310 C309 H309 119.5 . . ?
C309 C310 C311 118.9 . . ?
C309 C310 H310 120.6 . . ?
C311 C310 H310 120.6 . . ?
C310 C311 C306 120.6 . . ?
C310 C311 H311 119.7 . . ?
C306 C311 H311 119.7 . . ?
C313 C312 H31A 109.5 . . ?
C313 C312 H31B 109.5 . . ?
H31A C312 H31B 109.5 . . ?
C313 C312 H31C 109.5 . . ?
H31A C312 H31C 109.5 . . ?
H31B C312 H31C 109.5 . . ?
C314 C313 C318 120.1 . . ?
C314 C313 C312 121.0 . . ?
C318 C313 C312 118.9 . . ?
C313 C314 C315 119.0 . . ?
C313 C314 H314 120.5 . . ?
C315 C314 H314 120.5 . . ?
C316 C315 C314 122.6 . . ?
C316 C315 H315 118.7 . . ?
C314 C315 H315 118.7 . . ?
C317 C316 C315 116.8 . . ?
C317 C316 H316 121.6 . . ?
C315 C316 H316 121.6 . . ?
C318 C317 C316 123.3 . . ?
C318 C317 H317 118.3 . . ?
C316 C317 H317 118.3 . . ?
C317 C318 C313 117.9 . . ?
C317 C318 H318 121.0 . . ?
C313 C318 H318 121.0 . . ?
N55 C319 C320 145.4 . . ?
N56 C321 C322 141.4 . . ?
N57 C323 C324 143.4 . . ?
O2 Cl1 O4 109.6 . . ?
O2 Cl1 O1 115.6 . . ?
O4 Cl1 O1 110.9 . . ?
O2 Cl1 O3 104.8 . . ?
O4 Cl1 O3 112.2 . . ?
O1 Cl1 O3 103.6 . . ?
O8 Cl2 O5 115.3 . . ?
O8 Cl2 O7 109.5 . . ?
O5 Cl2 O7 109.9 . . ?
O8 Cl2 O6 106.2 . . ?
O5 Cl2 O6 103.3 . . ?
O7 Cl2 O6 112.5 . . ?
O12 Cl3 O10 119.3 . . ?
O12 Cl3 O11 108.1 . . ?
O10 Cl3 O11 108.8 . . ?
O12 Cl3 O9 104.9 . . ?
O10 Cl3 O9 104.0 . . ?
O11 Cl3 O9 111.6 . . ?
O15 Cl4 O14 121.7 . . ?
O15 Cl4 O13 108.0 . . ?
O14 Cl4 O13 107.7 . . ?
O15 Cl4 O16 104.3 . . ?
O14 Cl4 O16 103.2 . . ?
O13 Cl4 O16 111.9 . . ?
O20 Cl5 O18 108.4 . . ?
O20 Cl5 O17 121.8 . . ?
O18 Cl5 O17 108.3 . . ?
O20 Cl5 O19 103.2 . . ?
O18 Cl5 O19 112.3 . . ?
O17 Cl5 O19 102.6 . . ?
O21 Cl6 O22 115.5 . . ?
O21 Cl6 O24 108.7 . . ?
O22 Cl6 O24 109.6 . . ?
O21 Cl6 O23 104.6 . . ?
O22 Cl6 O23 105.9 . . ?
O24 Cl6 O23 112.7 . . ?
C5 N1 C1 118.1 . . ?
C5 N1 Ru1 114.5 . . ?
C1 N1 Ru1 127.1 . . ?
C10 N2 C6 119.2 . . ?
C10 N2 Ru1 127.8 . . ?
C6 N2 Ru1 113.0 . . ?
C13 N3 C11 104.4 . . ?
C13 N4 C12 103.2 . . ?
C20 N5 C21 113.0 . . ?
C27 N6 C31 118.8 . . ?
C27 N6 Ru1 126.6 . . ?
C31 N6 Ru1 114.5 . . ?
C36 N7 C32 117.8 . . ?
C36 N7 Ru1 126.1 . . ?
C32 N7 Ru1 115.8 . . ?
C41 N8 C37 116.7 . . ?
C41 N8 Ru1 116.4 . . ?
C37 N8 Ru1 126.9 . . ?
C46 N9 C42 118.3 . . ?
C46 N9 Ru1 126.3 . . ?
C42 N9 Ru1 115.2 . . ?
C47 N10 C51 118.5 . . ?
C47 N10 Ru2 127.1 . . ?
C51 N10 Ru2 114.3 . . ?
C56 N11 C52 118.5 . . ?
C56 N11 Ru2 127.5 . . ?
C52 N11 Ru2 113.9 . . ?
C59 N12 C57 103.9 . . ?
C59 N13 C58 105.5 . . ?
C66 N14 C67 115.9 . . ?
C77 N15 C73 118.0 . . ?
C77 N15 Ru2 115.8 . . ?
C73 N15 Ru2 126.2 . . ?
C82 N16 C78 118.1 . . ?
C82 N16 Ru2 126.7 . . ?
C78 N16 Ru2 115.0 . . ?
C83 N17 C87 118.9 . . ?
C83 N17 Ru2 127.1 . . ?
C87 N17 Ru2 114.0 . . ?
C88 N18 C92 116.0 . . ?
C88 N18 Ru2 117.5 . . ?
C92 N18 Ru2 126.3 . . ?
C93 N19 C97 118.7 . . ?
C93 N19 Ru3 127.4 . . ?
C97 N19 Ru3 113.9 . . ?
C102 N20 C98 117.1 . . ?
C102 N20 Ru3 127.4 . . ?
C98 N20 Ru3 115.4 . . ?
C105 N21 C103 104.5 . . ?
C105 N22 C104 102.2 . . ?
C112 N23 C113 110.9 . . ?
C123 N24 C119 118.0 . . ?
C123 N24 Ru3 116.3 . . ?
C119 N24 Ru3 125.6 . . ?
C128 N25 C124 117.1 . . ?
C128 N25 Ru3 127.5 . . ?
C124 N25 Ru3 115.2 . . ?
C129 N26 C133 118.3 . . ?
C129 N26 Ru3 126.2 . . ?
C133 N26 Ru3 115.4 . . ?
C134 N27 C138 118.7 . . ?
C134 N27 Ru3 115.6 . . ?
C138 N27 Ru3 125.6 . . ?
C139 N28 C143 118.3 . . ?
C139 N28 Ru4 127.6 . . ?
C143 N28 Ru4 114.0 . . ?
C148 N29 C144 118.7 . . ?
C148 N29 Ru4 126.5 . . ?
C144 N29 Ru4 114.8 . . ?
C151 N30 C149 105.0 . . ?
C151 N31 C150 104.7 . . ?
C158 N32 C159 113.1 . . ?
C169 N33 C165 118.4 . . ?
C169 N33 Ru4 116.1 . . ?
C165 N33 Ru4 125.5 . . ?
C174 N34 C170 117.6 . . ?
C174 N34 Ru4 126.6 . . ?
C170 N34 Ru4 115.6 . . ?
C179 N35 C175 117.7 . . ?
C179 N35 Ru4 115.9 . . ?
C175 N35 Ru4 126.1 . . ?
C184 N36 C180 118.1 . . ?
C184 N36 Ru4 127.3 . . ?
C180 N36 Ru4 114.5 . . ?
C185 N37 C189 118.6 . . ?
C185 N37 Ru5 127.3 . . ?
C189 N37 Ru5 114.1 . . ?
C194 N38 C190 118.2 . . ?
C194 N38 Ru5 127.7 . . ?
C190 N38 Ru5 114.0 . . ?
C197 N39 C195 103.1 . . ?
C197 N40 C196 102.9 . . ?
C204 N41 C205 114.8 . . ?
C211 N42 C215 118.1 . . ?
C211 N42 Ru5 126.5 . . ?
C215 N42 Ru5 115.4 . . ?
C216 N43 C220 117.3 . . ?
C216 N43 Ru5 116.2 . . ?
C220 N43 Ru5 126.1 . . ?
C221 N44 C225 116.2 . . ?
C221 N44 Ru5 128.0 . . ?
C225 N44 Ru5 115.6 . . ?
C226 N45 C230 117.4 . . ?
C226 N45 Ru5 115.9 . . ?
C230 N45 Ru5 126.6 . . ?
C231 N46 C235 119.4 . . ?
C231 N46 Ru6 127.4 . . ?
C235 N46 Ru6 113.1 . . ?
C240 N47 C236 119.2 . . ?
C240 N47 Ru6 127.1 . . ?
C236 N47 Ru6 113.8 . . ?
C241 N48 C243 104.1 . . ?
C243 N49 C242 104.7 . . ?
C250 N50 C251 114.0 . . ?
C261 N51 C257 118.6 . . ?
C261 N51 Ru6 116.0 . . ?
C257 N51 Ru6 125.3 . . ?
C266 N52 C262 116.7 . . ?
C266 N52 Ru6 128.3 . . ?
C262 N52 Ru6 114.9 . . ?
C267 N53 C271 117.3 . . ?
C267 N53 Ru6 126.6 . . ?
C271 N53 Ru6 115.8 . . ?
C276 N54 C272 115.9 . . ?
C276 N54 Ru6 128.1 . . ?
C272 N54 Ru6 115.7 . . ?
N8 Ru1 N7 96.0 . . ?
N8 Ru1 N9 79.1 . . ?
N7 Ru1 N9 94.2 . . ?
N8 Ru1 N6 173.4 . . ?
N7 Ru1 N6 79.0 . . ?
N9 Ru1 N6 96.8 . . ?
N8 Ru1 N1 90.9 . . ?
N7 Ru1 N1 169.8 . . ?
N9 Ru1 N1 94.4 . . ?
N6 Ru1 N1 94.6 . . ?
N8 Ru1 N2 96.8 . . ?
N7 Ru1 N2 92.6 . . ?
N9 Ru1 N2 172.4 . . ?
N6 Ru1 N2 87.9 . . ?
N1 Ru1 N2 79.1 . . ?
N15 Ru2 N16 79.3 . . ?
N15 Ru2 N18 96.5 . . ?
N16 Ru2 N18 94.2 . . ?
N15 Ru2 N10 97.3 . . ?
N16 Ru2 N10 172.2 . . ?
N18 Ru2 N10 93.2 . . ?
N15 Ru2 N17 173.4 . . ?
N16 Ru2 N17 96.5 . . ?
N18 Ru2 N17 78.7 . . ?
N10 Ru2 N17 87.5 . . ?
N15 Ru2 N11 91.2 . . ?
N16 Ru2 N11 94.0 . . ?
N18 Ru2 N11 169.7 . . ?
N10 Ru2 N11 79.0 . . ?
N17 Ru2 N11 94.2 . . ?
N24 Ru3 N20 91.1 . . ?
N24 Ru3 N27 96.4 . . ?
N20 Ru3 N27 169.4 . . ?
N24 Ru3 N26 173.3 . . ?
N20 Ru3 N26 94.5 . . ?
N27 Ru3 N26 78.6 . . ?
N24 Ru3 N25 79.2 . . ?
N20 Ru3 N25 94.1 . . ?
N27 Ru3 N25 94.8 . . ?
N26 Ru3 N25 96.7 . . ?
N24 Ru3 N19 96.9 . . ?
N20 Ru3 N19 79.1 . . ?
N27 Ru3 N19 92.5 . . ?
N26 Ru3 N19 87.8 . . ?
N25 Ru3 N19 172.1 . . ?
N33 Ru4 N36 173.3 . . ?
N33 Ru4 N34 78.8 . . ?
N36 Ru4 N34 96.8 . . ?
N33 Ru4 N35 96.2 . . ?
N36 Ru4 N35 79.1 . . ?
N34 Ru4 N35 94.3 . . ?
N33 Ru4 N28 90.9 . . ?
N36 Ru4 N28 94.4 . . ?
N34 Ru4 N28 93.9 . . ?
N35 Ru4 N28 170.1 . . ?
N33 Ru4 N29 97.2 . . ?
N36 Ru4 N29 87.8 . . ?
N34 Ru4 N29 171.8 . . ?
N35 Ru4 N29 93.3 . . ?
N28 Ru4 N29 78.9 . . ?
N45 Ru5 N44 79.3 . . ?
N45 Ru5 N42 173.1 . . ?
N44 Ru5 N42 96.4 . . ?
N45 Ru5 N43 96.2 . . ?
N44 Ru5 N43 94.0 . . ?
N42 Ru5 N43 78.7 . . ?
N45 Ru5 N38 91.3 . . ?
N44 Ru5 N38 94.1 . . ?
N42 Ru5 N38 94.4 . . ?
N43 Ru5 N38 169.9 . . ?
N45 Ru5 N37 97.1 . . ?
N44 Ru5 N37 172.4 . . ?
N42 Ru5 N37 87.8 . . ?
N43 Ru5 N37 92.9 . . ?
N38 Ru5 N37 79.3 . . ?
N54 Ru6 N51 173.2 . . ?
N54 Ru6 N52 95.8 . . ?
N51 Ru6 N52 79.2 . . ?
N54 Ru6 N53 79.2 . . ?
N51 Ru6 N53 96.4 . . ?
N52 Ru6 N53 94.5 . . ?
N54 Ru6 N47 88.3 . . ?
N51 Ru6 N47 97.2 . . ?
N52 Ru6 N47 172.1 . . ?
N53 Ru6 N47 92.9 . . ?
N54 Ru6 N46 93.9 . . ?
N51 Ru6 N46 91.2 . . ?
N52 Ru6 N46 93.7 . . ?
N53 Ru6 N46 169.8 . . ?
N47 Ru6 N46 79.3 . . ?
C20 S1 C22 88.2 . . ?
C66 S2 C68 90.0 . . ?
C112 S3 C114 89.4 . . ?
C158 S4 C160 89.9 . . ?
C206 S5 C204 87.4 . . ?
C252 S6 C250 87.6 . . ?
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
C1 N1 1.3614 . ?
C1 C2 1.3966 . ?
C1 H1 0.9500 . ?
C2 C3 1.3672 . ?
C2 H2 0.9500 . ?
C3 C4 1.3951 . ?
C3 H3 0.9500 . ?
C4 C5 1.4169 . ?
C4 C11 1.4435 . ?
C5 N1 1.3459 . ?
C5 C6 1.4306 . ?
C6 N2 1.3671 . ?
C6 C7 1.4386 . ?
C7 C8 1.4090 . ?
C7 C12 1.4282 . ?
C8 C9 1.3903 . ?
C8 H8 0.9500 . ?
C9 C10 1.3958 . ?
C9 H9 0.9500 . ?
C10 N2 1.3339 . ?
C10 H10 0.9500 . ?
C11 N3 1.3610 . ?
C11 C12 1.3819 . ?
C12 N4 1.3884 . ?
C13 N3 1.3420 . ?
C13 N4 1.3440 . ?
C13 C14 1.4794 . ?
C14 C19 1.3690 . ?
C14 C15 1.3979 . ?
C15 C16 1.3615 . ?
C15 H15 0.9500 . ?
C16 C17 1.3959 . ?
C16 H16 0.9500 . ?
C17 C18 1.3923 . ?
C17 C20 1.4811 . ?
C18 C19 1.4125 . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N5 1.2902 . ?
C20 S1 1.7342 . ?
C21 N5 1.3862 . ?
C21 C22 1.3863 . ?
C21 C26 1.4196 . ?
C22 C23 1.4178 . ?
C22 S1 1.7508 . ?
C23 C24 1.4980 . ?
C23 H23 0.9500 . ?
C24 C25 1.2546 . ?
C24 H24 0.9500 . ?
C25 C26 1.4279 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N6 1.3356 . ?
C27 C28 1.4145 . ?
C27 H27 0.9500 . ?
C28 C29 1.3399 . ?
C28 H28 0.9500 . ?
C29 C30 1.3773 . ?
C29 H29 0.9500 . ?
C30 C31 1.4308 . ?
C30 H30 0.9500 . ?
C31 N6 1.3630 . ?
C31 C32 1.4574 . ?
C32 N7 1.3599 . ?
C32 C33 1.3683 . ?
C33 C34 1.3670 . ?
C33 H33 0.9500 . ?
C34 C35 1.3852 . ?
C34 H34 0.9500 . ?
C35 C36 1.3464 . ?
C35 H35 0.9500 . ?
C36 N7 1.3540 . ?
C36 H36 0.9500 . ?
C37 C38 1.3573 . ?
C37 N8 1.3656 . ?
C37 H37 0.9500 . ?
C38 C39 1.4148 . ?
C38 H38 0.9500 . ?
C39 C40 1.4019 . ?
C39 H39 0.9500 . ?
C40 C41 1.3707 . ?
C40 H40 0.9500 . ?
C41 N8 1.3621 . ?
C41 C42 1.4697 . ?
C42 N9 1.3713 . ?
C42 C43 1.4008 . ?
C43 C44 1.3504 . ?
C43 H43 0.9500 . ?
C44 C45 1.3561 . ?
C44 H44 0.9500 . ?
C45 C46 1.4037 . ?
C45 H45 0.9500 . ?
C46 N9 1.3390 . ?
C46 H46 0.9500 . ?
C47 N10 1.3373 . ?
C47 C48 1.4168 . ?
C47 H47 0.9500 . ?
C48 C49 1.3827 . ?
C48 H48 0.9500 . ?
C49 C50 1.3895 . ?
C49 H49 0.9500 . ?
C50 C57 1.4220 . ?
C50 C51 1.4410 . ?
C51 N10 1.3571 . ?
C51 C52 1.4206 . ?
C52 N11 1.3700 . ?
C52 C53 1.4095 . ?
C53 C54 1.4081 . ?
C53 C58 1.4361 . ?
C54 C55 1.3845 . ?
C54 H54 0.9500 . ?
C55 C56 1.3902 . ?
C55 H55 0.9500 . ?
C56 N11 1.3462 . ?
C56 H56 0.9500 . ?
C57 N12 1.3975 . ?
C57 C58 1.3994 . ?
C58 N13 1.3544 . ?
C59 N13 1.3420 . ?
C59 N12 1.3522 . ?
C59 C60 1.4582 . ?
C60 C61 1.3948 . ?
C60 C65 1.4024 . ?
C61 C62 1.3909 . ?
C61 H61 0.9500 . ?
C62 C63 1.3906 . ?
C62 H62 0.9500 . ?
C63 C64 1.3904 . ?
C63 C66 1.4727 . ?
C64 C65 1.3847 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 N14 1.2763 . ?
C66 S2 1.7198 . ?
C67 N14 1.3584 . ?
C67 C72 1.4063 . ?
C67 C68 1.4207 . ?
C68 C69 1.3881 . ?
C68 S2 1.7463 . ?
C69 C70 1.4633 . ?
C69 H69 0.9500 . ?
C70 C71 1.3162 . ?
C70 H70 0.9500 . ?
C71 C72 1.3642 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.3587 . ?
C73 N15 1.3669 . ?
C73 H73 0.9500 . ?
C74 C75 1.4084 . ?
C74 H74 0.9500 . ?
C75 C76 1.3738 . ?
C75 H75 0.9500 . ?
C76 C77 1.3872 . ?
C76 H76 0.9500 . ?
C77 N15 1.3653 . ?
C77 C78 1.4607 . ?
C78 N16 1.3717 . ?
C78 C79 1.4180 . ?
C79 C80 1.3419 . ?
C79 H79 0.9500 . ?
C80 C81 1.3750 . ?
C80 H80 0.9500 . ?
C81 C82 1.4001 . ?
C81 H81 0.9500 . ?
C82 N16 1.3406 . ?
C82 H82 0.9500 . ?
C83 N17 1.3349 . ?
C83 C84 1.3874 . ?
C83 H83 0.9500 . ?
C84 C85 1.3679 . ?
C84 H84 0.9500 . ?
C85 C86 1.3565 . ?
C85 H85 0.9500 . ?
C86 C87 1.4144 . ?
C86 H86 0.9500 . ?
C87 N17 1.3725 . ?
C87 C88 1.4656 . ?
C88 N18 1.3485 . ?
C88 C89 1.3536 . ?
C89 C90 1.3896 . ?
C89 H89 0.9500 . ?
C90 C91 1.3669 . ?
C90 H90 0.9500 . ?
C91 C92 1.3446 . ?
C91 H91 0.9500 . ?
C92 N18 1.3593 . ?
C92 H92 0.9500 . ?
C93 N19 1.3412 . ?
C93 C94 1.4040 . ?
C93 H93 0.9500 . ?
C94 C95 1.3886 . ?
C94 H94 0.9500 . ?
C95 C96 1.3934 . ?
C95 H95 0.9500 . ?
C96 C97 1.4253 . ?
C96 C103 1.4263 . ?
C97 N19 1.3720 . ?
C97 C98 1.4437 . ?
C98 N20 1.3719 . ?
C98 C99 1.3901 . ?
C99 C100 1.3925 . ?
C99 C104 1.4460 . ?
C100 C101 1.3799 . ?
C100 H100 0.9500 . ?
C101 C102 1.3674 . ?
C101 H101 0.9500 . ?
C102 N20 1.3417 . ?
C102 H102 0.9500 . ?
C103 N21 1.3656 . ?
C103 C104 1.3704 . ?
C104 N22 1.3596 . ?
C105 N21 1.3317 . ?
C105 N22 1.3553 . ?
C105 C106 1.4896 . ?
C106 C107 1.3639 . ?
C106 C111 1.4212 . ?
C107 C108 1.3494 . ?
C107 H107 0.9500 . ?
C108 C109 1.4069 . ?
C108 H108 0.9500 . ?
C109 C110 1.3828 . ?
C109 C112 1.4818 . ?
C110 C111 1.3675 . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 N23 1.2906 . ?
C112 S3 1.7245 . ?
C113 N23 1.3485 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 C115 1.3900 . ?
C114 S3 1.7606 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 C118 1.3900 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C119 N24 1.3785 . ?
C119 C120 1.4029 . ?
C119 H119 0.9500 . ?
C120 C121 1.4036 . ?
C120 H120 0.9500 . ?
C121 C122 1.4006 . ?
C121 H121 0.9500 . ?
C122 C123 1.3829 . ?
C122 H122 0.9500 . ?
C123 N24 1.3761 . ?
C123 C124 1.4784 . ?
C124 N25 1.3772 . ?
C124 C125 1.3838 . ?
C125 C126 1.3750 . ?
C125 H125 0.9500 . ?
C126 C127 1.3648 . ?
C126 H126 0.9500 . ?
C127 C128 1.3824 . ?
C127 H127 0.9500 . ?
C128 N25 1.3146 . ?
C128 H128 0.9500 . ?
C129 N26 1.3356 . ?
C129 C130 1.4086 . ?
C129 H129 0.9500 . ?
C130 C131 1.3845 . ?
C130 H130 0.9500 . ?
C131 C132 1.3821 . ?
C131 H131 0.9500 . ?
C132 C133 1.3879 . ?
C132 H132 0.9500 . ?
C133 N26 1.3829 . ?
C133 C134 1.4524 . ?
C134 N27 1.3458 . ?
C134 C135 1.3863 . ?
C135 C136 1.3872 . ?
C135 H135 0.9500 . ?
C136 C137 1.3689 . ?
C136 H136 0.9500 . ?
C137 C138 1.3762 . ?
C137 H137 0.9500 . ?
C138 N27 1.3575 . ?
C138 H138 0.9500 . ?
C139 N28 1.3457 . ?
C139 C140 1.4094 . ?
C139 H139 0.9500 . ?
C140 C141 1.3889 . ?
C140 H140 0.9500 . ?
C141 C142 1.3905 . ?
C141 H141 0.9500 . ?
C142 C143 1.4138 . ?
C142 C149 1.4552 . ?
C143 N28 1.3710 . ?
C143 C144 1.4427 . ?
C144 N29 1.3580 . ?
C144 C145 1.4013 . ?
C145 C146 1.4184 . ?
C145 C150 1.4256 . ?
C146 C147 1.4055 . ?
C146 H146 0.9500 . ?
C147 C148 1.4182 . ?
C147 H147 0.9500 . ?
C148 N29 1.3380 . ?
C148 H148 0.9500 . ?
C149 N30 1.3483 . ?
C149 C150 1.3869 . ?
C150 N31 1.3857 . ?
C151 N31 1.3353 . ?
C151 N30 1.3472 . ?
C151 C152 1.4592 . ?
C152 C157 1.3768 . ?
C152 C153 1.4336 . ?
C153 C154 1.3567 . ?
C153 H153 0.9500 . ?
C154 C155 1.3808 . ?
C154 H154 0.9500 . ?
C155 C156 1.4135 . ?
C155 C158 1.4697 . ?
C156 C157 1.3537 . ?
C156 H156 0.9500 . ?
C157 H157 0.9500 . ?
C158 N32 1.2935 . ?
C158 S4 1.7283 . ?
C159 N32 1.3586 . ?
C159 C164 1.4282 . ?
C159 C160 1.4422 . ?
C160 C161 1.4140 . ?
C160 S4 1.7297 . ?
C161 C162 1.4894 . ?
C161 H161 0.9500 . ?
C162 C163 1.1863 . ?
C162 H162 0.9500 . ?
C163 C164 1.4858 . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
C165 N33 1.3665 . ?
C165 C166 1.4005 . ?
C165 H165 0.9500 . ?
C166 C167 1.4074 . ?
C166 H166 0.9500 . ?
C167 C168 1.3833 . ?
C167 H167 0.9500 . ?
C168 C169 1.3981 . ?
C168 H168 0.9500 . ?
C169 N33 1.3561 . ?
C169 C170 1.4653 . ?
C170 N34 1.3650 . ?
C170 C171 1.3937 . ?
C171 C172 1.3645 . ?
C171 H171 0.9500 . ?
C172 C173 1.3559 . ?
C172 H172 0.9500 . ?
C173 C174 1.4280 . ?
C173 H173 0.9500 . ?
C174 N34 1.3184 . ?
C174 H174 0.9500 . ?
C175 C176 1.3578 . ?
C175 N35 1.3641 . ?
C175 H175 0.9500 . ?
C176 C177 1.3608 . ?
C176 H176 0.9500 . ?
C177 C178 1.4004 . ?
C177 H177 0.9500 . ?
C178 C179 1.3770 . ?
C178 H178 0.9500 . ?
C179 N35 1.3517 . ?
C179 C180 1.4542 . ?
C180 C181 1.3897 . ?
C180 N36 1.3987 . ?
C181 C182 1.3950 . ?
C181 H181 0.9500 . ?
C182 C183 1.3748 . ?
C182 H182 0.9500 . ?
C183 C184 1.4062 . ?
C183 H183 0.9500 . ?
C184 N36 1.3253 . ?
C184 H184 0.9500 . ?
C185 N37 1.3484 . ?
C185 C186 1.3941 . ?
C185 H185 0.9500 . ?
C186 C187 1.3966 . ?
C186 H186 0.9500 . ?
C187 C188 1.4457 . ?
C187 H187 0.9500 . ?
C188 C189 1.3968 . ?
C188 C195 1.4301 . ?
C189 N37 1.3643 . ?
C189 C190 1.4410 . ?
C190 N38 1.3714 . ?
C190 C191 1.4114 . ?
C191 C192 1.3803 . ?
C191 C196 1.4570 . ?
C192 C193 1.3758 . ?
C192 H192 0.9500 . ?
C193 C194 1.4110 . ?
C193 H193 0.9500 . ?
C194 N38 1.3426 . ?
C194 H194 0.9500 . ?
C195 N39 1.3755 . ?
C195 C196 1.3762 . ?
C196 N40 1.3540 . ?
C197 N39 1.3315 . ?
C197 N40 1.3530 . ?
C197 C198 1.4758 . ?
C198 C199 1.3748 . ?
C198 C203 1.4307 . ?
C199 C200 1.3656 . ?
C199 H199 0.9500 . ?
C200 C201 1.4098 . ?
C200 H200 0.9500 . ?
C201 C202 1.3442 . ?
C201 C204 1.5100 . ?
C202 C203 1.3404 . ?
C202 H202 0.9500 . ?
C203 H203 0.9500 . ?
C204 N41 1.2935 . ?
C204 S5 1.7322 . ?
C205 N41 1.3767 . ?
C205 C206 1.3900 . ?
C205 C210 1.3900 . ?
C206 C207 1.3900 . ?
C206 S5 1.7145 . ?
C207 C208 1.3900 . ?
C207 H207 0.9500 . ?
C208 C209 1.3900 . ?
C208 H208 0.9500 . ?
C209 C210 1.3900 . ?
C209 H209 0.9500 . ?
C210 H210 0.9500 . ?
C211 N42 1.3535 . ?
C211 C212 1.3942 . ?
C211 H211 0.9500 . ?
C212 C213 1.3856 . ?
C212 H212 0.9500 . ?
C213 C214 1.3889 . ?
C213 H213 0.9500 . ?
C214 C215 1.3701 . ?
C214 H214 0.9500 . ?
C215 N42 1.3987 . ?
C215 C216 1.4702 . ?
C216 N43 1.3390 . ?
C216 C217 1.3773 . ?
C217 C218 1.3710 . ?
C217 H217 0.9500 . ?
C218 C219 1.3770 . ?
C218 H218 0.9500 . ?
C219 C220 1.3455 . ?
C219 H219 0.9500 . ?
C220 N43 1.3529 . ?
C220 H220 0.9500 . ?
C221 N44 1.3374 . ?
C221 C222 1.3944 . ?
C221 H221 0.9500 . ?
C222 C223 1.3856 . ?
C222 H222 0.9500 . ?
C223 C224 1.3770 . ?
C223 H223 0.9500 . ?
C224 C225 1.3874 . ?
C224 H224 0.9500 . ?
C225 N44 1.3752 . ?
C225 C226 1.4750 . ?
C226 N45 1.3635 . ?
C226 C227 1.3948 . ?
C227 C228 1.3986 . ?
C227 H227 0.9500 . ?
C228 C229 1.4122 . ?
C228 H228 0.9500 . ?
C229 C230 1.3872 . ?
C229 H229 0.9500 . ?
C230 N45 1.3669 . ?
C230 H230 0.9500 . ?
C231 N46 1.3282 . ?
C231 C232 1.3992 . ?
C231 H231 0.9500 . ?
C232 C233 1.3875 . ?
C232 H232 0.9500 . ?
C233 C234 1.3635 . ?
C233 H233 0.9500 . ?
C234 C235 1.4161 . ?
C234 C241 1.4626 . ?
C235 N46 1.3697 . ?
C235 C236 1.4227 . ?
C236 N47 1.3641 . ?
C236 C237 1.4074 . ?
C237 C238 1.4142 . ?
C237 C242 1.4197 . ?
C238 C239 1.4245 . ?
C238 H238 0.9500 . ?
C239 C240 1.4048 . ?
C239 H239 0.9500 . ?
C240 N47 1.3350 . ?
C240 H240 0.9500 . ?
C241 N48 1.3447 . ?
C241 C242 1.3686 . ?
C242 N49 1.3795 . ?
C243 N48 1.3483 . ?
C243 N49 1.3493 . ?
C243 C244 1.4624 . ?
C244 C249 1.3852 . ?
C244 C245 1.4080 . ?
C245 C246 1.3839 . ?
C245 H245 0.9500 . ?
C246 C247 1.3691 . ?
C246 H246 0.9500 . ?
C247 C248 1.4422 . ?
C247 C250 1.4546 . ?
C248 C249 1.3329 . ?
C248 H248 0.9500 . ?
C249 H249 0.9500 . ?
C250 N50 1.2612 . ?
C250 S6 1.7499 . ?
C251 N50 1.3616 . ?
C251 C252 1.3900 . ?
C251 C256 1.3900 . ?
C252 C253 1.3900 . ?
C252 S6 1.7110 . ?
C253 C254 1.3900 . ?
C253 H253 0.9500 . ?
C254 C255 1.3900 . ?
C254 H254 0.9500 . ?
C255 C256 1.3900 . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
C257 N51 1.3782 . ?
C257 C258 1.3935 . ?
C257 H257 0.9500 . ?
C258 C259 1.4064 . ?
C258 H258 0.9500 . ?
C259 C260 1.3966 . ?
C259 H259 0.9500 . ?
C260 C261 1.3892 . ?
C260 H260 0.9500 . ?
C261 N51 1.3676 . ?
C261 C262 1.4542 . ?
C262 C263 1.3885 . ?
C262 N52 1.3921 . ?
C263 C264 1.3520 . ?
C263 H263 0.9500 . ?
C264 C265 1.3764 . ?
C264 H264 0.9500 . ?
C265 C266 1.4223 . ?
C265 H265 0.9500 . ?
C266 N52 1.3211 . ?
C266 H266 0.9500 . ?
C267 C268 1.3390 . ?
C267 N53 1.3601 . ?
C267 H267 0.9500 . ?
C268 C269 1.3746 . ?
C268 H268 0.9500 . ?
C269 C270 1.4035 . ?
C269 H269 0.9500 . ?
C270 C271 1.3765 . ?
C270 H270 0.9500 . ?
C271 N53 1.3627 . ?
C271 C272 1.4662 . ?
C272 C273 1.3643 . ?
C272 N54 1.4143 . ?
C273 C274 1.4035 . ?
C273 H273 0.9500 . ?
C274 C275 1.3798 . ?
C274 H274 0.9500 . ?
C275 C276 1.4139 . ?
C275 H275 0.9500 . ?
C276 N54 1.3351 . ?
C276 H276 0.9500 . ?
C277 C278 1.5529 . ?
C277 H27A 0.9800 . ?
C277 H27B 0.9800 . ?
C277 H27C 0.9800 . ?
C278 C279 1.3450 . ?
C278 C283 1.4548 . ?
C279 C280 1.4180 . ?
C279 H279 0.9500 . ?
C280 C281 1.3541 . ?
C280 H280 0.9500 . ?
C281 C282 1.3779 . ?
C281 H281 0.9500 . ?
C282 C283 1.3483 . ?
C282 H282 0.9500 . ?
C283 H283 0.9500 . ?
C284 C285 1.5345 . ?
C284 H28A 0.9800 . ?
C284 H28B 0.9800 . ?
C284 H28C 0.9800 . ?
C285 C290 1.3666 . ?
C285 C286 1.4209 . ?
C286 C287 1.4119 . ?
C286 H286 0.9500 . ?
C287 C288 1.3945 . ?
C287 H287 0.9500 . ?
C288 C289 1.3380 . ?
C288 H288 0.9500 . ?
C289 C290 1.4367 . ?
C289 H289 0.9500 . ?
C290 H290 0.9500 . ?
C291 C292 1.5370 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 C293 1.3779 . ?
C292 C297 1.4353 . ?
C293 C294 1.4353 . ?
C293 H293 0.9500 . ?
C294 C295 1.3473 . ?
C294 H294 0.9500 . ?
C295 C296 1.3952 . ?
C295 H295 0.9500 . ?
C296 C297 1.3932 . ?
C296 H296 0.9500 . ?
C297 H297 0.9500 . ?
C298 C299 1.5383 . ?
C298 H29D 0.9800 . ?
C298 H29E 0.9800 . ?
C298 H29F 0.9800 . ?
C299 C304 1.3528 . ?
C299 C300 1.4180 . ?
C300 C301 1.3870 . ?
C300 H300 0.9500 . ?
C301 C302 1.3695 . ?
C301 H301 0.9500 . ?
C302 C303 1.3892 . ?
C302 H302 0.9500 . ?
C303 C304 1.3930 . ?
C303 H303 0.9500 . ?
C304 H304 0.9500 . ?
C305 C306 1.5156 . ?
C305 H30A 0.9800 . ?
C305 H30B 0.9800 . ?
C305 H30C 0.9800 . ?
C306 C307 1.3766 . ?
C306 C311 1.4647 . ?
C307 C308 1.4136 . ?
C307 H307 0.9500 . ?
C308 C309 1.3306 . ?
C308 H308 0.9500 . ?
C309 C310 1.3849 . ?
C309 H309 0.9500 . ?
C310 C311 1.3850 . ?
C310 H310 0.9500 . ?
C311 H311 0.9500 . ?
C312 C313 1.5537 . ?
C312 H31A 0.9800 . ?
C312 H31B 0.9800 . ?
C312 H31C 0.9800 . ?
C313 C314 1.3566 . ?
C313 C318 1.4484 . ?
C314 C315 1.4056 . ?
C314 H314 0.9500 . ?
C315 C316 1.3896 . ?
C315 H315 0.9500 . ?
C316 C317 1.3825 . ?
C316 H316 0.9500 . ?
C317 C318 1.3727 . ?
C317 H317 0.9500 . ?
C318 H318 0.9500 . ?
C319 N55 1.3456 . ?
C319 C320 1.6257 . ?
C322 C321 1.5928 . ?
C321 N56 1.3430 . ?
C324 C323 1.5778 . ?
C323 N57 1.3245 . ?
Cl1 O2 1.3588 . ?
Cl1 O4 1.4031 . ?
Cl1 O1 1.4036 . ?
Cl1 O3 1.4698 . ?
Cl2 O8 1.3769 . ?
Cl2 O5 1.3797 . ?
Cl2 O7 1.4171 . ?
Cl2 O6 1.4625 . ?
Cl3 O12 1.3333 . ?
Cl3 O10 1.3991 . ?
Cl3 O11 1.4082 . ?
Cl3 O9 1.4629 . ?
Cl4 O15 1.3431 . ?
Cl4 O14 1.3841 . ?
Cl4 O13 1.4114 . ?
Cl4 O16 1.4597 . ?
Cl5 O20 1.3260 . ?
Cl5 O18 1.4062 . ?
Cl5 O17 1.4094 . ?
Cl5 O19 1.4521 . ?
Cl6 O21 1.3651 . ?
Cl6 O22 1.3725 . ?
Cl6 O24 1.4303 . ?
Cl6 O23 1.4578 . ?
N1 Ru1 2.0661 . ?
N2 Ru1 2.0745 . ?
N6 Ru1 2.0597 . ?
N7 Ru1 2.0560 . ?
N8 Ru1 2.0366 . ?
N9 Ru1 2.0583 . ?
N10 Ru2 2.0588 . ?
N11 Ru2 2.0682 . ?
N15 Ru2 2.0452 . ?
N16 Ru2 2.0520 . ?
N17 Ru2 2.0618 . ?
N18 Ru2 2.0536 . ?
N19 Ru3 2.0697 . ?
N20 Ru3 2.0606 . ?
N24 Ru3 2.0437 . ?
N25 Ru3 2.0673 . ?
N26 Ru3 2.0618 . ?
N27 Ru3 2.0608 . ?
N28 Ru4 2.0706 . ?
N29 Ru4 2.0734 . ?
N33 Ru4 2.0440 . ?
N34 Ru4 2.0568 . ?
N35 Ru4 2.0593 . ?
N36 Ru4 2.0566 . ?
N37 Ru5 2.0723 . ?
N38 Ru5 2.0690 . ?
N42 Ru5 2.0552 . ?
N43 Ru5 2.0652 . ?
N44 Ru5 2.0527 . ?
N45 Ru5 2.0405 . ?
N46 Ru6 2.0823 . ?
N47 Ru6 2.0739 . ?
N51 Ru6 2.0462 . ?
N52 Ru6 2.0536 . ?
N53 Ru6 2.0565 . ?
N54 Ru6 2.0452 . ?
O49 O65 1.2635 . ?
O53 O68 1.1955 . ?
O54 O67 1.2700 . ?
O55 O64 1.1608 . ?
