# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0703ni_sqd
_database_code_depnum_ccdc_archive 'CCDC 2093263'
loop_
_audit_author_name
_audit_author_address
'Tomohiro Higashino'
;Kyoto University
Japan
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C128 H140 N8 Ni2 S), 7(C H Cl3)'
_chemical_formula_sum            'C263 H287 Cl21 N16 Ni4 S2'
_chemical_formula_weight         4715.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   19.922(4)
_cell_length_b                   20.190(5)
_cell_length_c                   21.414(3)
_cell_angle_alpha                69.720(15)
_cell_angle_beta                 63.048(12)
_cell_angle_gamma                80.939(17)
_cell_volume                     7202(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9242
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             2478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            48710
_diffrn_reflns_av_unetI/netI     0.3312
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.025
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.704
_diffrn_reflns_point_group_measured_fraction_full 0.686
_reflns_number_total             35758
_reflns_number_gt                11141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.441
_reflns_Friedel_fraction_max     0.431
_reflns_Friedel_fraction_full    0.420

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.28(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         35758
_refine_ls_number_parameters     2611
_refine_ls_number_restraints     3804
_refine_ls_R_factor_all          0.2511
_refine_ls_R_factor_gt           0.1317
_refine_ls_wR_factor_ref         0.3652
_refine_ls_wR_factor_gt          0.2820
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.019 -0.062 0.118 186 47 ' '
2 0.263 0.474 -0.279 1300 349 ' '
3 0.285 0.181 0.537 8 3 ' '
4 0.349 0.399 0.217 26 10 ' '
_platon_squeeze_details          ?

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
C1 C 0.7954(13) 0.4149(13) 0.4245(14) 0.030(4) Uani 1 1 d . U . A 1
C2 C 0.7214(13) 0.4188(12) 0.4356(13) 0.029(4) Uani 1 1 d . U . A 1
C3 C 0.7156(13) 0.4890(11) 0.3793(12) 0.033(4) Uani 1 1 d . U . A 1
H1 H 0.6789 0.5059 0.3607 0.039 Uiso 1 1 calc R U . A 1
C4 C 0.7828(14) 0.5206(13) 0.3637(14) 0.032(4) Uani 1 1 d . U . A 1
C5 C 0.7973(12) 0.5912(12) 0.3138(13) 0.025(4) Uani 1 1 d . U . A 1
C6 C 0.8627(12) 0.6187(12) 0.3094(13) 0.029(4) Uani 1 1 d . U . A 1
C7 C 0.8781(13) 0.6939(12) 0.2752(13) 0.027(4) Uani 1 1 d . U . A 1
H2 H 0.8494 0.7279 0.2537 0.033 Uiso 1 1 calc R U . A 1
C8 C 0.9456(12) 0.7084(11) 0.2794(12) 0.026(4) Uani 1 1 d . U . A 1
H3 H 0.9677 0.7529 0.2647 0.032 Uiso 1 1 calc R U . A 1
C9 C 0.9708(13) 0.6398(12) 0.3108(14) 0.026(4) Uani 1 1 d . U . A 1
C10 C 1.0358(13) 0.6255(12) 0.3129(14) 0.029(4) Uani 1 1 d . U . A 1
C11 C 1.0732(13) 0.5652(12) 0.3081(12) 0.025(4) Uani 1 1 d . U . A 1
C12 C 1.1456(13) 0.5500(12) 0.3062(13) 0.035(4) Uani 1 1 d . U . A 1
H4 H 1.1760 0.5770 0.3122 0.042 Uiso 1 1 calc R U . A 1
C13 C 1.1614(14) 0.4834(13) 0.2926(13) 0.035(4) Uani 1 1 d . U . A 1
H5 H 1.2093 0.4614 0.2755 0.043 Uiso 1 1 calc R U . A 1
C14 C 1.0951(14) 0.4581(13) 0.3088(14) 0.035(4) Uani 1 1 d . U . A 1
C15 C 1.0796(13) 0.3768(12) 0.3297(14) 0.038(5) Uani 1 1 d . U . A 1
C16 C 1.0138(14) 0.3481(13) 0.3650(14) 0.030(4) Uani 1 1 d . U . A 1
C17 C 0.9983(13) 0.2814(11) 0.3918(13) 0.032(5) Uani 1 1 d . U . A 1
H6 H 1.0347 0.2458 0.3801 0.038 Uiso 1 1 calc R U . A 1
C18 C 0.9260(12) 0.2681(12) 0.4375(13) 0.024(4) Uani 1 1 d . U . A 1
H7 H 0.9028 0.2230 0.4651 0.028 Uiso 1 1 calc R U . A 1
C19 C 0.8922(13) 0.3318(12) 0.4366(13) 0.023(4) Uani 1 1 d . U . A 1
C20 C 0.8205(13) 0.3477(12) 0.4637(13) 0.025(4) Uani 1 1 d . U . A 1
N1 N 0.8287(11) 0.4774(11) 0.3859(12) 0.039(4) Uani 1 1 d . U . A 1
N2 N 0.9191(11) 0.5881(9) 0.3221(11) 0.026(4) Uani 1 1 d . U . A 1
N3 N 1.0388(11) 0.4988(10) 0.3259(12) 0.035(4) Uani 1 1 d . U . A 1
N4 N 0.9483(11) 0.3833(10) 0.3932(11) 0.031(4) Uani 1 1 d . U . A 1
C63 C 0.6851(13) 0.1238(13) 0.6104(14) 0.028(4) Uani 1 1 d . U . A 1
C64 C 0.6237(13) 0.1564(13) 0.5875(14) 0.028(4) Uani 1 1 d . U . A 1
C65 C 0.5708(13) 0.1072(12) 0.6207(13) 0.034(4) Uani 1 1 d . U . A 1
H17 H 0.5257 0.1096 0.6152 0.041 Uiso 1 1 calc R U . A 1
C66 C 0.5990(13) 0.0447(13) 0.6707(14) 0.034(4) Uani 1 1 d . U . A 1
C67 C 0.5589(12) -0.0247(11) 0.7118(12) 0.022(4) Uani 1 1 d . U . A 1
C68 C 0.6091(14) -0.0833(12) 0.7265(13) 0.030(4) Uani 1 1 d . U . A 1
C69 C 0.5818(14) -0.1510(12) 0.7588(14) 0.031(4) Uani 1 1 d . U . A 1
H18 H 0.5340 -0.1666 0.7698 0.037 Uiso 1 1 calc R U . A 1
C70 C 0.6420(13) -0.1929(13) 0.7721(14) 0.031(4) Uani 1 1 d . U . A 1
H19 H 0.6444 -0.2430 0.7870 0.037 Uiso 1 1 calc R U . A 1
C71 C 0.6983(13) -0.1466(12) 0.7591(13) 0.025(4) Uani 1 1 d . U . A 1
C72 C 0.7513(13) -0.1695(13) 0.7801(13) 0.031(4) Uani 1 1 d . U . A 1
C73 C 0.7913(12) -0.1166(12) 0.7804(13) 0.025(4) Uani 1 1 d . U . A 1
C74 C 0.8434(12) -0.1302(13) 0.8188(13) 0.033(4) Uani 1 1 d . U . A 1
H20 H 0.8657 -0.1745 0.8333 0.039 Uiso 1 1 calc R U . A 1
C75 C 0.8532(14) -0.0702(13) 0.8291(14) 0.040(4) Uani 1 1 d . U . A 1
H21 H 0.8745 -0.0645 0.8587 0.049 Uiso 1 1 calc R U . A 1
C76 C 0.8222(14) -0.0172(13) 0.7828(14) 0.034(4) Uani 1 1 d . U . A 1
C77 C 0.8429(13) 0.0534(13) 0.7585(13) 0.033(4) Uani 1 1 d D U . A 1
C78 C 0.8257(13) 0.1043(13) 0.7107(14) 0.028(4) Uani 1 1 d . U . A 1
C79 C 0.8558(12) 0.1752(12) 0.6792(13) 0.028(4) Uani 1 1 d . U . A 1
H22 H 0.8857 0.1957 0.6919 0.033 Uiso 1 1 calc R U . A 1
C80 C 0.8306(12) 0.2044(12) 0.6273(14) 0.029(4) Uani 1 1 d . U . A 1
H23 H 0.8422 0.2511 0.5942 0.035 Uiso 1 1 calc R U . A 1
C81 C 0.7854(13) 0.1580(13) 0.6276(14) 0.028(4) Uani 1 1 d . U . A 1
C82 C 0.7428(12) 0.1716(11) 0.5866(13) 0.019(3) Uani 1 1 d . U . A 1
N5 N 0.6693(10) 0.0559(10) 0.6570(10) 0.025(3) Uani 1 1 d . U . A 1
N6 N 0.6765(10) -0.0776(10) 0.7353(12) 0.032(4) Uani 1 1 d . U . A 1
N7 N 0.7871(10) -0.0503(10) 0.7611(11) 0.024(3) Uani 1 1 d . U . A 1
N8 N 0.7869(11) 0.0927(10) 0.6756(11) 0.029(4) Uani 1 1 d . U . A 1
C125 C 0.6927(13) 0.3495(12) 0.4748(13) 0.028(4) Uani 1 1 d . U . A 1
C126 C 0.7475(13) 0.3078(12) 0.5005(13) 0.022(4) Uani 1 1 d . U . A 1
C127 C 0.7230(12) 0.2392(12) 0.5405(13) 0.026(4) Uani 1 1 d . U . A 1
C128 C 0.6540(12) 0.2265(12) 0.5479(13) 0.026(4) Uani 1 1 d . U . A 1
S1 S 0.6133(3) 0.3022(3) 0.5057(4) 0.0327(16) Uani 1 1 d . U . A 1
Ni1 Ni 0.93591(17) 0.48736(16) 0.3554(2) 0.0372(10) Uani 1 1 d . . . A 1
Ni2 Ni 0.73030(16) 0.00436(15) 0.70559(17) 0.0295(9) Uani 1 1 d . . . A 1
C21 C 0.7484(10) 0.6361(8) 0.2800(10) 0.039(4) Uani 1 1 d G U . A 1
C22 C 0.6709(10) 0.6413(8) 0.3189(7) 0.046(5) Uani 1 1 d G U . A 1
H8 H 0.6475 0.6200 0.3709 0.055 Uiso 1 1 calc R U . A 1
C23 C 0.6277(7) 0.6777(9) 0.2818(10) 0.040(4) Uani 1 1 d G U . A 1
C24 C 0.6619(10) 0.7089(8) 0.2057(10) 0.045(5) Uani 1 1 d G U . A 1
H9 H 0.6323 0.7338 0.1804 0.054 Uiso 1 1 calc R U . A 1
C25 C 0.7394(10) 0.7037(8) 0.1668(7) 0.042(4) Uani 1 1 d G U . A 1
C26 C 0.7827(7) 0.6673(9) 0.2040(10) 0.044(5) Uani 1 1 d G U . A 1
H10 H 0.8356 0.6637 0.1773 0.053 Uiso 1 1 calc R U . A 1
C27 C 0.5415(15) 0.6838(13) 0.3342(17) 0.046(4) Uani 1 1 d . U . A 1
C28 C 0.5094(19) 0.6187(14) 0.3836(19) 0.100(10) Uani 1 1 d . U . A 1
H65 H 0.5195 0.5852 0.3564 0.150 Uiso 1 1 calc R U . A 1
H66 H 0.5311 0.6009 0.4192 0.150 Uiso 1 1 calc R U . A 1
H67 H 0.4548 0.6244 0.4097 0.150 Uiso 1 1 calc R U . A 1
C29 C 0.5053(17) 0.7298(17) 0.2776(18) 0.076(7) Uani 1 1 d . U . A 1
H68 H 0.5334 0.7739 0.2464 0.115 Uiso 1 1 calc R U . A 1
H69 H 0.5081 0.7025 0.2464 0.115 Uiso 1 1 calc R U . A 1
H70 H 0.4525 0.7405 0.3058 0.115 Uiso 1 1 calc R U . A 1
C30 C 0.5244(14) 0.7351(16) 0.3789(18) 0.068(7) Uani 1 1 d . U . A 1
H71 H 0.5465 0.7814 0.3453 0.102 Uiso 1 1 calc R U . A 1
H72 H 0.4697 0.7400 0.4051 0.102 Uiso 1 1 calc R U . A 1
H73 H 0.5460 0.7165 0.4146 0.102 Uiso 1 1 calc R U . A 1
C31 C 0.7771(15) 0.7376(13) 0.0836(15) 0.046(4) Uani 1 1 d D U . A 1
C32 C 0.8323(14) 0.6790(12) 0.0405(15) 0.052(6) Uani 1 1 d D U . A 1
H74 H 0.8557 0.7025 -0.0129 0.078 Uiso 1 1 calc R U . A 1
H75 H 0.8716 0.6613 0.0578 0.078 Uiso 1 1 calc R U . A 1
H76 H 0.8014 0.6395 0.0518 0.078 Uiso 1 1 calc R U . A 1
C33 C 0.7163(14) 0.7571(14) 0.0506(16) 0.057(6) Uani 1 1 d D U . A 1
H77 H 0.7417 0.7788 -0.0030 0.086 Uiso 1 1 calc R U . A 1
H78 H 0.6904 0.7140 0.0620 0.086 Uiso 1 1 calc R U . A 1
H79 H 0.6795 0.7903 0.0726 0.086 Uiso 1 1 calc R U . A 1
C34 C 0.8232(17) 0.8046(13) 0.0571(17) 0.068(7) Uani 1 1 d D U . A 1
H80 H 0.8456 0.8230 0.0031 0.102 Uiso 1 1 calc R U . A 1
H81 H 0.7901 0.8404 0.0777 0.102 Uiso 1 1 calc R U . A 1
H82 H 0.8633 0.7929 0.0737 0.102 Uiso 1 1 calc R U . A 1
C35 C 1.0749(9) 0.6907(8) 0.3049(10) 0.043(4) Uani 1 1 d G U . A 1
C36 C 1.0390(8) 0.7202(9) 0.3619(8) 0.039(4) Uani 1 1 d G U . A 1
H11 H 0.9913 0.7028 0.4006 0.047 Uiso 1 1 calc R U . A 1
C37 C 1.0729(9) 0.7751(9) 0.3622(8) 0.045(4) Uani 1 1 d G U . A 1
C38 C 1.1427(9) 0.8005(8) 0.3056(10) 0.044(4) Uani 1 1 d G U . A 1
H12 H 1.1659 0.8380 0.3058 0.053 Uiso 1 1 calc R U . A 1
C39 C 1.1786(7) 0.7710(9) 0.2486(8) 0.045(4) Uani 1 1 d G U . A 1
C40 C 1.1447(9) 0.7161(9) 0.2483(8) 0.040(4) Uani 1 1 d G U . A 1
H13 H 1.1692 0.6960 0.2093 0.048 Uiso 1 1 calc R U . A 1
C41 C 1.0280(15) 0.8090(13) 0.4332(14) 0.050(4) Uani 1 1 d D U . A 1
C42 C 0.9503(12) 0.7779(12) 0.4875(12) 0.034(4) Uani 1 1 d D U . A 1
H83 H 0.9547 0.7267 0.5085 0.051 Uiso 1 1 calc R U . A 1
H84 H 0.9282 0.7994 0.5272 0.051 Uiso 1 1 calc R U . A 1
H85 H 0.9179 0.7874 0.4620 0.051 Uiso 1 1 calc R U . A 1
C43 C 1.0338(17) 0.8909(12) 0.3929(18) 0.098(8) Uani 1 1 d D U . A 1
H86 H 1.0865 0.9040 0.3597 0.147 Uiso 1 1 calc R U . A 1
H87 H 1.0041 0.9039 0.3644 0.147 Uiso 1 1 calc R U . A 1
H88 H 1.0143 0.9159 0.4296 0.147 Uiso 1 1 calc R U . A 1
C44 C 1.0843(15) 0.7909(16) 0.4711(16) 0.079(7) Uani 1 1 d D U . A 1
H89 H 1.1338 0.8117 0.4348 0.118 Uiso 1 1 calc R U . A 1
H90 H 1.0645 0.8104 0.5122 0.118 Uiso 1 1 calc R U . A 1
H91 H 1.0893 0.7396 0.4897 0.118 Uiso 1 1 calc R U . A 1
C45 C 1.2511(15) 0.7978(14) 0.1903(16) 0.056(5) Uani 1 1 d D U . A 1
C46 C 1.2999(18) 0.7552(17) 0.1388(17) 0.100(8) Uani 1 1 d D U . A 1
H92 H 1.3469 0.7807 0.1026 0.150 Uiso 1 1 calc R U . A 1
H93 H 1.3114 0.7091 0.1676 0.150 Uiso 1 1 calc R U . A 1
H94 H 1.2728 0.7483 0.1131 0.150 Uiso 1 1 calc R U . A 1
C47 C 1.3101(18) 0.8050(18) 0.2248(19) 0.103(8) Uani 1 1 d D U . A 1
H95 H 1.3588 0.8233 0.1842 0.154 Uiso 1 1 calc R U . A 1
H96 H 1.2884 0.8375 0.2541 0.154 Uiso 1 1 calc R U . A 1
H97 H 1.3172 0.7585 0.2562 0.154 Uiso 1 1 calc R U . A 1
C48 C 1.2405(16) 0.8764(14) 0.1575(17) 0.097(8) Uani 1 1 d D U . A 1
H98 H 1.2885 0.8972 0.1173 0.145 Uiso 1 1 calc R U . A 1
H99 H 1.2028 0.8833 0.1382 0.145 Uiso 1 1 calc R U . A 1
H100 H 1.2233 0.8992 0.1957 0.145 Uiso 1 1 calc R U . A 1
C49 C 1.1561(7) 0.3424(7) 0.2875(8) 0.028(4) Uani 1 1 d G U . A 1
C50 C 1.1885(8) 0.3622(7) 0.2109(8) 0.033(4) Uani 1 1 d G U . A 1
H14 H 1.1666 0.3990 0.1841 0.040 Uiso 1 1 calc R U . A 1
C51 C 1.2528(9) 0.3280(8) 0.1737(7) 0.038(4) Uani 1 1 d G U . A 1
C52 C 1.2848(7) 0.2740(8) 0.2130(9) 0.037(4) Uani 1 1 d G U . A 1
H15 H 1.3288 0.2506 0.1876 0.045 Uiso 1 1 calc R U . A 1
C53 C 1.2524(8) 0.2543(7) 0.2896(9) 0.037(4) Uani 1 1 d G U . A 1
C54 C 1.1880(8) 0.2885(8) 0.3268(7) 0.035(5) Uani 1 1 d G U . A 1
H16 H 1.1659 0.2750 0.3791 0.042 Uiso 1 1 calc R U . A 1
C55 C 1.2900(15) 0.3522(14) 0.0896(15) 0.053(4) Uani 1 1 d D U . A 1
C56 C 1.2724(16) 0.3020(14) 0.0588(14) 0.074(7) Uani 1 1 d D U . A 1
H101 H 1.2972 0.3193 0.0047 0.110 Uiso 1 1 calc R U . A 1
H102 H 1.2910 0.2546 0.0763 0.110 Uiso 1 1 calc R U . A 1
H103 H 1.2179 0.3003 0.0756 0.110 Uiso 1 1 calc R U . A 1
C57 C 1.2659(18) 0.4274(14) 0.0572(15) 0.104(10) Uani 1 1 d D U . A 1
H104 H 1.2908 0.4411 0.0032 0.157 Uiso 1 1 calc R U . A 1
H105 H 1.2111 0.4288 0.0741 0.157 Uiso 1 1 calc R U . A 1
H106 H 1.2803 0.4602 0.0737 0.157 Uiso 1 1 calc R U . A 1
C58 C 1.3823(13) 0.3564(15) 0.0549(15) 0.063(6) Uani 1 1 d D U . A 1
H107 H 1.4035 0.3721 0.0010 0.095 Uiso 1 1 calc R U . A 1
H108 H 1.3961 0.3899 0.0711 0.095 Uiso 1 1 calc R U . A 1
H109 H 1.4023 0.3096 0.0722 0.095 Uiso 1 1 calc R U . A 1
C59 C 1.2974(15) 0.1969(14) 0.3326(16) 0.057(5) Uani 1 1 d D U . A 1
C60 C 1.3668(16) 0.2371(17) 0.3325(19) 0.091(8) Uani 1 1 d D U . A 1
H110 H 1.4073 0.2520 0.2824 0.136 Uiso 1 1 calc R U . A 1
H111 H 1.3461 0.2785 0.3491 0.136 Uiso 1 1 calc R U . A 1
H112 H 1.3868 0.2038 0.3658 0.136 Uiso 1 1 calc R U . A 1
C61 C 1.3379(18) 0.1380(14) 0.2931(18) 0.093(9) Uani 1 1 d D U . A 1
H113 H 1.3695 0.1609 0.2407 0.139 Uiso 1 1 calc R U . A 1
H114 H 1.3694 0.1081 0.3163 0.139 Uiso 1 1 calc R U . A 1
H115 H 1.2997 0.1089 0.2980 0.139 Uiso 1 1 calc R U . A 1
C62 C 1.2421(16) 0.1794(16) 0.4173(15) 0.105(10) Uani 1 1 d D U . A 1
H116 H 1.2241 0.2235 0.4293 0.158 Uiso 1 1 calc R U . A 1
H117 H 1.1991 0.1523 0.4284 0.158 Uiso 1 1 calc R U . A 1
H118 H 1.2688 0.1515 0.4467 0.158 Uiso 1 1 calc R U . A 1
C83 C 0.4871(7) -0.0380(9) 0.7188(9) 0.035(4) Uani 1 1 d G U . A 1
C84 C 0.4683(8) -0.0174(8) 0.6597(7) 0.030(4) Uani 1 1 d G U . A 1
H24 H 0.5062 -0.0010 0.6106 0.036 Uiso 1 1 calc R U . A 1
C85 C 0.3938(9) -0.0208(8) 0.6723(8) 0.035(4) Uani 1 1 d G U . A 1
C86 C 0.3383(6) -0.0448(9) 0.7441(9) 0.036(4) Uani 1 1 d G U . A 1
H25 H 0.2874 -0.0472 0.7527 0.044 Uiso 1 1 calc R U . A 1
C87 C 0.3571(8) -0.0654(8) 0.8032(7) 0.037(4) Uani 1 1 d G U . A 1
C88 C 0.4315(9) -0.0620(9) 0.7905(8) 0.039(4) Uani 1 1 d G U . A 1
H26 H 0.4444 -0.0761 0.8309 0.047 Uiso 1 1 calc R U . A 1
C89 C 0.3713(15) -0.0017(14) 0.6111(15) 0.040(4) Uani 1 1 d . U . A 1
C90 C 0.4275(16) 0.0457(16) 0.5426(14) 0.058(7) Uani 1 1 d . U . A 1
H119 H 0.4769 0.0226 0.5292 0.087 Uiso 1 1 calc R U . A 1
H120 H 0.4123 0.0561 0.5026 0.087 Uiso 1 1 calc R U . A 1
H121 H 0.4305 0.0898 0.5507 0.087 Uiso 1 1 calc R U . A 1
C91 C 0.3029(14) 0.0341(14) 0.6270(14) 0.052(6) Uani 1 1 d . U . A 1
H122 H 0.2900 0.0458 0.5853 0.077 Uiso 1 1 calc R U . A 1
H123 H 0.2635 0.0040 0.6713 0.077 Uiso 1 1 calc R U . A 1
H124 H 0.3071 0.0776 0.6355 0.077 Uiso 1 1 calc R U . A 1
C92 C 0.3557(16) -0.0766(14) 0.6056(16) 0.056(6) Uani 1 1 d . U . A 1
H125 H 0.4021 -0.1047 0.5945 0.084 Uiso 1 1 calc R U . A 1
H126 H 0.3162 -0.1030 0.6528 0.084 Uiso 1 1 calc R U . A 1
H127 H 0.3395 -0.0669 0.5664 0.084 Uiso 1 1 calc R U . A 1
C93 C 0.2974(16) -0.0937(15) 0.8860(15) 0.048(5) Uani 1 1 d . U . A 1
C94 C 0.2907(19) -0.0496(17) 0.9331(16) 0.079(8) Uani 1 1 d . U . A 1
H128 H 0.3409 -0.0418 0.9272 0.118 Uiso 1 1 calc R U . A 1
H129 H 0.2677 -0.0040 0.9177 0.118 Uiso 1 1 calc R U . A 1
H130 H 0.2591 -0.0744 0.9850 0.118 Uiso 1 1 calc R U . A 1
C95 C 0.2223(15) -0.1082(16) 0.8919(18) 0.077(8) Uani 1 1 d . U . A 1
H131 H 0.2300 -0.1368 0.8604 0.115 Uiso 1 1 calc R U . A 1
H132 H 0.1899 -0.1339 0.9432 0.115 Uiso 1 1 calc R U . A 1
H133 H 0.1984 -0.0634 0.8759 0.115 Uiso 1 1 calc R U . A 1
C96 C 0.3248(17) -0.1653(15) 0.9219(15) 0.059(7) Uani 1 1 d . U . A 1
H134 H 0.3738 -0.1594 0.9198 0.089 Uiso 1 1 calc R U . A 1
H135 H 0.2883 -0.1840 0.9734 0.089 Uiso 1 1 calc R U . A 1
H136 H 0.3299 -0.1981 0.8954 0.089 Uiso 1 1 calc R U . A 1
C97 C 0.7796(8) -0.2429(6) 0.7922(8) 0.024(4) Uani 1 1 d G U . A 1
C98 C 0.7304(6) -0.2956(8) 0.8497(8) 0.027(4) Uani 1 1 d G U . A 1
H27 H 0.6801 -0.2839 0.8781 0.033 Uiso 1 1 calc R U . A 1
C99 C 0.7549(8) -0.3652(7) 0.8656(8) 0.040(4) Uani 1 1 d G U . A 1
C100 C 0.8286(9) -0.3821(6) 0.8241(9) 0.033(4) Uani 1 1 d G U . A 1
H28 H 0.8453 -0.4297 0.8350 0.039 Uiso 1 1 calc R U . A 1
C101 C 0.8777(6) -0.3295(8) 0.7666(8) 0.031(4) Uani 1 1 d G U . A 1
C102 C 0.8532(7) -0.2599(7) 0.7506(7) 0.027(4) Uani 1 1 d G U . A 1
H29 H 0.8868 -0.2240 0.7113 0.032 Uiso 1 1 calc R U . A 1
C103 C 0.7051(15) -0.4222(12) 0.9342(14) 0.045(4) Uani 1 1 d D U . A 1
C104 C 0.6787(17) -0.4038(13) 1.0123(13) 0.058(6) Uani 1 1 d D U . A 1
H137 H 0.6470 -0.4422 1.0541 0.087 Uiso 1 1 calc R U . A 1
H138 H 0.7234 -0.3990 1.0183 0.087 Uiso 1 1 calc R U . A 1
H139 H 0.6501 -0.3596 1.0103 0.087 Uiso 1 1 calc R U . A 1
C105 C 0.7406(17) -0.4970(12) 0.9394(16) 0.077(8) Uani 1 1 d D U . A 1
H140 H 0.7065 -0.5314 0.9842 0.115 Uiso 1 1 calc R U . A 1
H141 H 0.7487 -0.5093 0.8961 0.115 Uiso 1 1 calc R U . A 1
H142 H 0.7889 -0.4973 0.9413 0.115 Uiso 1 1 calc R U . A 1
C106 C 0.6173(14) -0.4242(15) 0.9369(16) 0.066(7) Uani 1 1 d D U . A 1
H143 H 0.5866 -0.4612 0.9813 0.100 Uiso 1 1 calc R U . A 1
H144 H 0.5925 -0.3784 0.9377 0.100 Uiso 1 1 calc R U . A 1
H145 H 0.6230 -0.4342 0.8931 0.100 Uiso 1 1 calc R U . A 1
C107 C 0.9609(14) -0.3513(13) 0.7147(14) 0.041(4) Uani 1 1 d D U . A 1
C108 C 0.9617(14) -0.3997(15) 0.6797(14) 0.054(6) Uani 1 1 d . U . A 1
H146 H 0.9376 -0.3780 0.6463 0.082 Uiso 1 1 calc R U . A 1
H147 H 1.0138 -0.4121 0.6515 0.082 Uiso 1 1 calc R U . A 1
H148 H 0.9341 -0.4425 0.7171 0.082 Uiso 1 1 calc R U . A 1
C109 C 1.0016(14) -0.3943(16) 0.7665(16) 0.058(6) Uani 1 1 d . U . A 1
H149 H 1.0039 -0.3650 0.7935 0.086 Uiso 1 1 calc R U . A 1
H150 H 0.9730 -0.4374 0.8015 0.086 Uiso 1 1 calc R U . A 1
H151 H 1.0527 -0.4070 0.7360 0.086 Uiso 1 1 calc R U . A 1
C110 C 1.0108(16) -0.2805(14) 0.6643(16) 0.071(8) Uani 1 1 d D U . A 1
H152 H 1.0052 -0.2520 0.6953 0.106 Uiso 1 1 calc R U . A 1
H153 H 1.0639 -0.2933 0.6406 0.106 Uiso 1 1 calc R U . A 1
H154 H 0.9937 -0.2532 0.6264 0.106 Uiso 1 1 calc R U . A 1
C111 C 0.8855(8) 0.0721(8) 0.7994(8) 0.027(4) Uani 1 1 d DG U . A 1
C112 C 0.9601(8) 0.0944(8) 0.7602(6) 0.027(4) Uani 1 1 d G U . A 1
H30 H 0.9867 0.0976 0.7096 0.032 Uiso 1 1 calc R U . A 1
C113 C 0.9957(6) 0.1121(8) 0.7951(9) 0.033(3) Uani 1 1 d G U . A 1
C114 C 0.9567(8) 0.1074(9) 0.8692(9) 0.035(4) Uani 1 1 d G U . A 1
H31 H 0.9810 0.1195 0.8930 0.042 Uiso 1 1 calc R U . A 1
C115 C 0.8822(8) 0.0850(8) 0.9084(7) 0.031(3) Uani 1 1 d G U . A 1
C116 C 0.8466(6) 0.0674(8) 0.8735(8) 0.023(3) Uani 1 1 d G U . A 1
H32 H 0.7956 0.0521 0.9003 0.027 Uiso 1 1 calc R U . A 1
C117 C 1.0733(13) 0.1432(12) 0.7528(14) 0.033(4) Uani 1 1 d D U . A 1
C118 C 1.1284(14) 0.0937(13) 0.7840(16) 0.050(6) Uani 1 1 d . U . A 1
H155 H 1.1263 0.0457 0.7837 0.075 Uiso 1 1 calc R U . A 1
H156 H 1.1799 0.1118 0.7531 0.075 Uiso 1 1 calc R U . A 1
H157 H 1.1130 0.0931 0.8347 0.075 Uiso 1 1 calc R U . A 1
C119 C 1.0726(11) 0.2154(10) 0.7513(12) 0.023(4) Uani 1 1 d . U . A 1
H158 H 1.1240 0.2341 0.7233 0.034 Uiso 1 1 calc R U . A 1
H159 H 1.0409 0.2440 0.7276 0.034 Uiso 1 1 calc R U . A 1
H160 H 1.0523 0.2171 0.8018 0.034 Uiso 1 1 calc R U . A 1
C120 C 1.1085(16) 0.1335(14) 0.6686(14) 0.055(6) Uani 1 1 d D U . A 1
H161 H 1.1073 0.0835 0.6737 0.083 Uiso 1 1 calc R U . A 1
H162 H 1.0781 0.1608 0.6429 0.083 Uiso 1 1 calc R U . A 1
H163 H 1.1606 0.1504 0.6402 0.083 Uiso 1 1 calc R U . A 1
C121 C 0.8380(15) 0.0685(13) 0.9954(14) 0.038(4) Uani 1 1 d . U . A 1
C122 C 0.8836(16) 0.1018(15) 1.0172(15) 0.056(6) Uani 1 1 d . U . A 1
H164 H 0.8897 0.1524 0.9898 0.084 Uiso 1 1 calc R U . A 1
H165 H 0.8574 0.0953 1.0703 0.084 Uiso 1 1 calc R U . A 1
H166 H 0.9333 0.0793 1.0057 0.084 Uiso 1 1 calc R U . A 1
C123 C 0.8301(17) -0.0101(12) 1.0395(15) 0.054(6) Uani 1 1 d . U . A 1
H167 H 0.8008 -0.0333 1.0266 0.081 Uiso 1 1 calc R U . A 1
H168 H 0.8802 -0.0317 1.0278 0.081 Uiso 1 1 calc R U . A 1
H169 H 0.8043 -0.0157 1.0924 0.081 Uiso 1 1 calc R U . A 1
C124 C 0.7565(13) 0.1014(13) 1.0184(14) 0.043(5) Uani 1 1 d . U . A 1
H170 H 0.7270 0.0798 1.0042 0.064 Uiso 1 1 calc R U . A 1
H171 H 0.7318 0.0923 1.0719 0.064 Uiso 1 1 calc R U . A 1
H172 H 0.7599 0.1524 0.9933 0.064 Uiso 1 1 calc R U . A 1
C129 C 0.5903(12) 0.6063(12) 0.7203(13) 0.022(3) Uani 1 1 d . U . B 2
C130 C 0.6658(12) 0.6036(13) 0.7212(14) 0.025(3) Uani 1 1 d . U . B 2
C131 C 0.6771(12) 0.5468(11) 0.7541(13) 0.028(4) Uani 1 1 d . U . B 2
H33 H 0.7240 0.5297 0.7551 0.034 Uiso 1 1 calc R U . B 2
C132 C 0.6013(13) 0.5032(12) 0.7968(13) 0.025(3) Uani 1 1 d . U . B 2
C133 C 0.5789(12) 0.4349(12) 0.8362(14) 0.029(4) Uani 1 1 d . U . B 2
C134 C 0.5186(13) 0.4021(12) 0.8544(14) 0.032(3) Uani 1 1 d . U . B 2
C135 C 0.5093(14) 0.3256(14) 0.8653(15) 0.044(4) Uani 1 1 d . U . B 2
H34 H 0.5408 0.2874 0.8767 0.052 Uiso 1 1 calc R U . B 2
C136 C 0.4551(14) 0.3224(14) 0.8569(14) 0.043(4) Uani 1 1 d . U . B 2
H35 H 0.4376 0.2794 0.8609 0.052 Uiso 1 1 calc R U . B 2
C137 C 0.4205(14) 0.3846(14) 0.8414(15) 0.036(4) Uani 1 1 d . U . B 2
C138 C 0.3491(14) 0.3932(13) 0.8337(15) 0.035(4) Uani 1 1 d . U . B 2
C139 C 0.3111(14) 0.4602(13) 0.8271(14) 0.037(4) Uani 1 1 d . U . B 2
C140 C 0.2320(13) 0.4780(13) 0.8557(14) 0.041(4) Uani 1 1 d . U . B 2
H36 H 0.1923 0.4445 0.8806 0.050 Uiso 1 1 calc R U . B 2
C141 C 0.2220(14) 0.5483(13) 0.8422(14) 0.038(4) Uani 1 1 d . U . B 2
H37 H 0.1792 0.5746 0.8387 0.046 Uiso 1 1 calc R U . B 2
C142 C 0.2915(13) 0.5768(12) 0.8340(14) 0.032(4) Uani 1 1 d . U . B 2
C143 C 0.2954(12) 0.6400(12) 0.8302(13) 0.027(4) Uani 1 1 d . U . B 2
C144 C 0.3697(13) 0.6778(12) 0.7863(14) 0.025(4) Uani 1 1 d . U . B 2
C145 C 0.3821(13) 0.7578(11) 0.7526(13) 0.030(4) Uani 1 1 d . U . B 2
H38 H 0.3454 0.7940 0.7606 0.036 Uiso 1 1 calc R U . B 2
C146 C 0.4589(13) 0.7655(12) 0.7077(13) 0.026(4) Uani 1 1 d . U . B 2
H39 H 0.4857 0.8088 0.6787 0.032 Uiso 1 1 calc R U . B 2
C147 C 0.4920(13) 0.6922(12) 0.7137(14) 0.027(4) Uani 1 1 d . U . B 2
C148 C 0.5709(12) 0.6748(12) 0.6921(13) 0.024(3) Uani 1 1 d . U . B 2
N9 N 0.5510(9) 0.5464(9) 0.7682(10) 0.018(3) Uani 1 1 d . U . B 2
N10 N 0.4645(11) 0.4388(10) 0.8270(12) 0.033(3) Uani 1 1 d . U . B 2
N11 N 0.3452(11) 0.5246(10) 0.8222(12) 0.034(4) Uani 1 1 d . U . B 2
N12 N 0.4362(10) 0.6406(9) 0.7610(11) 0.022(3) Uani 1 1 d . U . B 2
C191 C 0.7009(14) 0.9039(13) 0.5385(14) 0.030(3) Uani 1 1 d . U . B 2
C192 C 0.7566(13) 0.8743(13) 0.5555(14) 0.032(3) Uani 1 1 d . U . B 2
C193 C 0.8172(14) 0.9235(12) 0.5181(13) 0.032(4) Uani 1 1 d . U . B 2
H49 H 0.8663 0.9159 0.5161 0.038 Uiso 1 1 calc R U . B 2
C194 C 0.7874(13) 0.9856(12) 0.4849(13) 0.025(3) Uani 1 1 d . U . B 2
C195 C 0.8177(12) 1.0473(12) 0.4472(13) 0.027(4) Uani 1 1 d . U . B 2
C196 C 0.7838(13) 1.1065(13) 0.4088(13) 0.029(3) Uani 1 1 d . U . B 2
C197 C 0.8066(14) 1.1828(12) 0.3878(14) 0.034(4) Uani 1 1 d . U . B 2
H50 H 0.8507 1.1991 0.3846 0.041 Uiso 1 1 calc R U . B 2
C198 C 0.7491(12) 1.2226(13) 0.3746(13) 0.029(4) Uani 1 1 d . U . B 2
H51 H 0.7457 1.2727 0.3594 0.035 Uiso 1 1 calc R U . B 2
C199 C 0.6914(13) 1.1707(13) 0.3890(14) 0.026(3) Uani 1 1 d . U . B 2
C200 C 0.6280(13) 1.1931(12) 0.3710(13) 0.025(3) Uani 1 1 d . U . B 2
C201 C 0.5900(13) 1.1493(12) 0.3648(13) 0.028(3) Uani 1 1 d . U . B 2
C202 C 0.5482(12) 1.1686(11) 0.3214(12) 0.023(3) Uani 1 1 d . U . B 2
H52 H 0.5374 1.2149 0.2962 0.027 Uiso 1 1 calc R U . B 2
C203 C 0.5271(12) 1.1052(10) 0.3243(12) 0.021(3) Uani 1 1 d . U . B 2
H53 H 0.4951 1.1012 0.3037 0.026 Uiso 1 1 calc R U . B 2
C204 C 0.5597(12) 1.0459(12) 0.3625(13) 0.023(3) Uani 1 1 d . U . B 2
C205 C 0.5449(12) 0.9761(12) 0.3791(12) 0.024(3) Uani 1 1 d . U . B 2
C206 C 0.5602(13) 0.9228(12) 0.4393(13) 0.022(3) Uani 1 1 d . U . B 2
C207 C 0.5389(12) 0.8479(11) 0.4740(13) 0.026(3) Uani 1 1 d . U . B 2
H54 H 0.5139 0.8252 0.4583 0.031 Uiso 1 1 calc R U . B 2
C208 C 0.5578(12) 0.8144(12) 0.5301(13) 0.026(3) Uani 1 1 d . U . B 2
H55 H 0.5472 0.7675 0.5628 0.032 Uiso 1 1 calc R U . B 2
C209 C 0.5996(13) 0.8707(12) 0.5269(13) 0.027(3) Uani 1 1 d . U . B 2
C210 C 0.6432(13) 0.8533(12) 0.5651(14) 0.030(3) Uani 1 1 d . U . B 2
N13 N 0.7125(11) 0.9715(10) 0.4945(11) 0.029(3) Uani 1 1 d . U . B 2
N14 N 0.7162(10) 1.1023(10) 0.4117(11) 0.029(3) Uani 1 1 d . U . B 2
N15 N 0.6007(10) 1.0676(9) 0.3904(10) 0.025(3) Uani 1 1 d . U . B 2
N16 N 0.5996(10) 0.9351(9) 0.4737(10) 0.024(3) Uani 1 1 d . U . B 2
C253 C 0.6921(13) 0.6803(12) 0.6712(13) 0.024(3) Uani 1 1 d . U . B 2
C254 C 0.6388(13) 0.7213(12) 0.6540(13) 0.024(3) Uani 1 1 d . U . B 2
C255 C 0.6668(13) 0.7919(13) 0.6091(14) 0.032(3) Uani 1 1 d . U . B 2
C256 C 0.7423(13) 0.7943(13) 0.6023(14) 0.034(3) Uani 1 1 d . U . B 2
S2 S 0.7749(4) 0.7237(3) 0.6429(4) 0.0365(17) Uani 1 1 d . U . B 2
Ni3 Ni 0.45078(16) 0.53705(16) 0.79296(17) 0.0311(9) Uani 1 1 d . . . B 2
Ni4 Ni 0.65765(15) 1.01991(15) 0.44191(16) 0.0283(8) Uani 1 1 d . . . B 2
C149 C 0.6332(8) 0.3895(8) 0.8721(8) 0.031(4) Uani 1 1 d G U . B 2
C150 C 0.7095(8) 0.3807(8) 0.8308(6) 0.022(4) Uani 1 1 d G U . B 2
H40 H 0.7308 0.3989 0.7785 0.026 Uiso 1 1 calc R U . B 2
C151 C 0.7547(6) 0.3453(8) 0.8661(8) 0.032(4) Uani 1 1 d G U . B 2
C152 C 0.7236(8) 0.3187(8) 0.9426(9) 0.029(4) Uani 1 1 d G U . B 2
H41 H 0.7545 0.2944 0.9667 0.035 Uiso 1 1 calc R U . B 2
C153 C 0.6473(9) 0.3275(8) 0.9839(6) 0.037(4) Uani 1 1 d G U . B 2
C154 C 0.6020(6) 0.3629(8) 0.9486(8) 0.032(4) Uani 1 1 d G U . B 2
H42 H 0.5499 0.3690 0.9769 0.038 Uiso 1 1 calc R U . B 2
C155 C 0.8407(14) 0.3365(13) 0.8195(16) 0.048(5) Uani 1 1 d D U . B 2
C156 C 0.8738(15) 0.4186(13) 0.7681(17) 0.067(7) Uani 1 1 d D U . B 2
H173 H 0.9279 0.4166 0.7374 0.100 Uiso 1 1 calc R U . B 2
H174 H 0.8478 0.4406 0.7365 0.100 Uiso 1 1 calc R U . B 2
H175 H 0.8649 0.4466 0.8005 0.100 Uiso 1 1 calc R U . B 2
C157 C 0.8866(14) 0.3141(14) 0.8683(16) 0.066(7) Uani 1 1 d . U . B 2
H176 H 0.9400 0.3093 0.8369 0.099 Uiso 1 1 calc R U . B 2
H177 H 0.8805 0.3504 0.8913 0.099 Uiso 1 1 calc R U . B 2
H178 H 0.8674 0.2690 0.9068 0.099 Uiso 1 1 calc R U . B 2
C158 C 0.8484(16) 0.2908(14) 0.7690(17) 0.070(7) Uani 1 1 d . U . B 2
H179 H 0.9018 0.2842 0.7388 0.106 Uiso 1 1 calc R U . B 2
H180 H 0.8245 0.2447 0.8004 0.106 Uiso 1 1 calc R U . B 2
H181 H 0.8236 0.3155 0.7369 0.106 Uiso 1 1 calc R U . B 2
C159 C 0.6119(17) 0.2901(15) 1.0704(16) 0.055(5) Uani 1 1 d . U . B 2
C160 C 0.6648(14) 0.2559(15) 1.1024(14) 0.054(6) Uani 1 1 d . U . B 2
H182 H 0.6990 0.2252 1.0745 0.081 Uiso 1 1 calc R U . B 2
H183 H 0.6942 0.2921 1.1001 0.081 Uiso 1 1 calc R U . B 2
H184 H 0.6368 0.2277 1.1539 0.081 Uiso 1 1 calc R U . B 2
C161 C 0.5589(15) 0.3361(15) 1.1040(15) 0.056(6) Uani 1 1 d . U . B 2
H185 H 0.5269 0.3556 1.0781 0.084 Uiso 1 1 calc R U . B 2
H186 H 0.5276 0.3103 1.1557 0.084 Uiso 1 1 calc R U . B 2
H187 H 0.5851 0.3747 1.1018 0.084 Uiso 1 1 calc R U . B 2
C162 C 0.5604(16) 0.2313(14) 1.0846(15) 0.060(6) Uani 1 1 d . U . B 2
H188 H 0.5914 0.1951 1.0633 0.090 Uiso 1 1 calc R U . B 2
H189 H 0.5312 0.2100 1.1378 0.090 Uiso 1 1 calc R U . B 2
H190 H 0.5259 0.2519 1.0616 0.090 Uiso 1 1 calc R U . B 2
C163 C 0.3134(8) 0.3383(7) 0.8370(9) 0.032(4) Uani 1 1 d G U . B 2
C164 C 0.3528(7) 0.3051(9) 0.7835(8) 0.043(4) Uani 1 1 d G U . B 2
H43 H 0.4010 0.3221 0.7456 0.051 Uiso 1 1 calc R U . B 2
C165 C 0.3218(9) 0.2470(9) 0.7855(9) 0.045(4) Uani 1 1 d G U . B 2
C166 C 0.2513(9) 0.2221(8) 0.8410(10) 0.044(4) Uani 1 1 d G U . B 2
H44 H 0.2301 0.1824 0.8423 0.053 Uiso 1 1 calc R U . B 2
C167 C 0.2119(7) 0.2553(8) 0.8945(8) 0.042(4) Uani 1 1 d G U . B 2
C168 C 0.2429(8) 0.3134(8) 0.8925(8) 0.031(4) Uani 1 1 d G U . B 2
H45 H 0.2160 0.3361 0.9291 0.037 Uiso 1 1 calc R U . B 2
C169 C 0.3578(16) 0.2100(16) 0.7317(16) 0.060(5) Uani 1 1 d D U . B 2
C170 C 0.4270(16) 0.2446(16) 0.6688(16) 0.071(7) Uani 1 1 d . U . B 2
H191 H 0.4167 0.2947 0.6488 0.107 Uiso 1 1 calc R U . B 2
H192 H 0.4664 0.2404 0.6854 0.107 Uiso 1 1 calc R U . B 2
H193 H 0.4438 0.2219 0.6305 0.107 Uiso 1 1 calc R U . B 2
C171 C 0.3099(19) 0.2064(18) 0.6888(17) 0.096(8) Uani 1 1 d D U . B 2
H194 H 0.2948 0.2542 0.6672 0.144 Uiso 1 1 calc R U . B 2
H195 H 0.3409 0.1855 0.6496 0.144 Uiso 1 1 calc R U . B 2
H196 H 0.2649 0.1774 0.7237 0.144 Uiso 1 1 calc R U . B 2
C172 C 0.3748(18) 0.1384(16) 0.7589(18) 0.093(9) Uani 1 1 d . U . B 2
H197 H 0.3990 0.1182 0.7182 0.139 Uiso 1 1 calc R U . B 2
H198 H 0.4089 0.1346 0.7815 0.139 Uiso 1 1 calc R U . B 2
H199 H 0.3282 0.1125 0.7959 0.139 Uiso 1 1 calc R U . B 2
C173 C 0.1311(14) 0.2291(13) 0.9635(15) 0.048(4) Uani 1 1 d D U . B 2
C174 C 0.0753(15) 0.2378(15) 0.9295(16) 0.073(6) Uani 1 1 d D U . B 2
H200 H 0.0765 0.2867 0.8981 0.110 Uiso 1 1 calc R U . B 2
H201 H 0.0895 0.2060 0.8998 0.110 Uiso 1 1 calc R U . B 2
H202 H 0.0243 0.2263 0.9690 0.110 Uiso 1 1 calc R U . B 2
C175 C 0.1341(18) 0.1520(15) 1.0155(18) 0.126(10) Uani 1 1 d D U . B 2
H203 H 0.1706 0.1505 1.0349 0.189 Uiso 1 1 calc R U . B 2
H204 H 0.0842 0.1389 1.0565 0.189 Uiso 1 1 calc R U . B 2
H205 H 0.1494 0.1186 0.9873 0.189 Uiso 1 1 calc R U . B 2
C176 C 0.0997(16) 0.2629(16) 1.0277(15) 0.088(7) Uani 1 1 d D U . B 2
H206 H 0.1365 0.2564 1.0479 0.132 Uiso 1 1 calc R U . B 2
H207 H 0.0909 0.3134 1.0084 0.132 Uiso 1 1 calc R U . B 2
H208 H 0.0523 0.2398 1.0667 0.132 Uiso 1 1 calc R U . B 2
C177 C 0.2310(7) 0.6842(9) 0.8618(10) 0.047(5) Uani 1 1 d G U . B 2
C178 C 0.1971(9) 0.7353(9) 0.8223(8) 0.041(4) Uani 1 1 d G U . B 2
H46 H 0.2209 0.7504 0.7699 0.049 Uiso 1 1 calc R U . B 2
C179 C 0.1284(9) 0.7643(8) 0.8594(10) 0.044(4) Uani 1 1 d G U . B 2
C180 C 0.0936(8) 0.7422(10) 0.9360(10) 0.062(6) Uani 1 1 d G U . B 2
H47 H 0.0466 0.7620 0.9614 0.075 Uiso 1 1 calc R U . B 2
C181 C 0.1275(9) 0.6910(10) 0.9756(8) 0.058(5) Uani 1 1 d G U . B 2
C182 C 0.1962(9) 0.6620(8) 0.9385(10) 0.047(5) Uani 1 1 d G U . B 2
H48 H 0.2194 0.6271 0.9655 0.056 Uiso 1 1 calc R U . B 2
C183 C 0.0919(16) 0.8183(15) 0.8182(18) 0.056(5) Uani 1 1 d . U . B 2
C184 C 0.1427(16) 0.8721(16) 0.7543(19) 0.093(9) Uani 1 1 d . U . B 2
H209 H 0.1769 0.8880 0.7677 0.140 Uiso 1 1 calc R U . B 2
H210 H 0.1721 0.8521 0.7140 0.140 Uiso 1 1 calc R U . B 2
H211 H 0.1132 0.9123 0.7383 0.140 Uiso 1 1 calc R U . B 2
C185 C 0.0549(19) 0.8735(16) 0.855(2) 0.087(8) Uani 1 1 d . U . B 2
H212 H 0.0925 0.8960 0.8583 0.131 Uiso 1 1 calc R U . B 2
H213 H 0.0321 0.9091 0.8252 0.131 Uiso 1 1 calc R U . B 2
H214 H 0.0157 0.8517 0.9040 0.131 Uiso 1 1 calc R U . B 2
C186 C 0.0373(16) 0.7869(17) 0.8134(19) 0.081(7) Uani 1 1 d . U . B 2
H215 H 0.0132 0.8232 0.7860 0.122 Uiso 1 1 calc R U . B 2
H216 H 0.0612 0.7517 0.7878 0.122 Uiso 1 1 calc R U . B 2
H217 H -0.0007 0.7639 0.8632 0.122 Uiso 1 1 calc R U . B 2
C187 C 0.0926(15) 0.6742(17) 1.0581(17) 0.071(6) Uani 1 1 d D U . B 2
C188 C 0.0992(19) 0.7408(16) 1.0765(19) 0.112(9) Uani 1 1 d D U . B 2
H218 H 0.0767 0.7305 1.1302 0.168 Uiso 1 1 calc R U . B 2
H219 H 0.1525 0.7530 1.0556 0.168 Uiso 1 1 calc R U . B 2
H220 H 0.0727 0.7805 1.0554 0.168 Uiso 1 1 calc R U . B 2
C189 C 0.0077(14) 0.6536(17) 1.0910(17) 0.082(8) Uani 1 1 d D U . B 2
H221 H -0.0151 0.6426 1.1448 0.124 Uiso 1 1 calc R U . B 2
H222 H -0.0192 0.6931 1.0702 0.124 Uiso 1 1 calc R U . B 2
H223 H 0.0045 0.6121 1.0787 0.124 Uiso 1 1 calc R U . B 2
C190 C 0.1244(15) 0.6130(17) 1.1050(15) 0.092(9) Uani 1 1 d D U . B 2
H224 H 0.0954 0.6093 1.1572 0.137 Uiso 1 1 calc R U . B 2
H225 H 0.1206 0.5686 1.0978 0.137 Uiso 1 1 calc R U . B 2
H226 H 0.1773 0.6225 1.0895 0.137 Uiso 1 1 calc R U . B 2
C211 C 0.9016(6) 1.0565(7) 0.4274(8) 0.022(4) Uani 1 1 d G U . B 2
C212 C 0.9231(8) 1.0407(8) 0.4844(6) 0.031(4) Uani 1 1 d G U . B 2
H56 H 0.8871 1.0229 0.5342 0.037 Uiso 1 1 calc R U . B 2
C213 C 0.9972(9) 1.0509(8) 0.4685(8) 0.033(3) Uani 1 1 d G U . B 2
C214 C 1.0499(6) 1.0769(8) 0.3957(9) 0.030(4) Uani 1 1 d G U . B 2
H57 H 1.1006 1.0838 0.3848 0.035 Uiso 1 1 calc R U . B 2
C215 C 1.0285(7) 1.0927(7) 0.3387(6) 0.029(3) Uani 1 1 d G U . B 2
C216 C 0.9543(8) 1.0825(7) 0.3546(7) 0.023(4) Uani 1 1 d G U . B 2
H58 H 0.9396 1.0933 0.3157 0.028 Uiso 1 1 calc R U . B 2
C217 C 1.0208(14) 1.0304(14) 0.5349(15) 0.038(4) Uani 1 1 d . U . B 2
C218 C 0.9662(13) 0.9807(14) 0.6113(14) 0.038(5) Uani 1 1 d . U . B 2
H227 H 0.9602 0.9361 0.6057 0.057 Uiso 1 1 calc R U . B 2
H228 H 0.9872 0.9714 0.6470 0.057 Uiso 1 1 calc R U . B 2
H229 H 0.9170 1.0037 0.6289 0.057 Uiso 1 1 calc R U . B 2
C219 C 1.1014(12) 0.9875(14) 0.5150(14) 0.041(5) Uani 1 1 d . U . B 2
H230 H 1.0974 0.9458 0.5034 0.061 Uiso 1 1 calc R U . B 2
H231 H 1.1414 1.0185 0.4724 0.061 Uiso 1 1 calc R U . B 2
H232 H 1.1135 0.9726 0.5575 0.061 Uiso 1 1 calc R U . B 2
C220 C 1.0234(15) 1.0960(14) 0.5536(15) 0.046(5) Uani 1 1 d . U . B 2
H233 H 1.0566 1.1313 0.5090 0.069 Uiso 1 1 calc R U . B 2
H234 H 0.9726 1.1157 0.5728 0.069 Uiso 1 1 calc R U . B 2
H235 H 1.0428 1.0833 0.5909 0.069 Uiso 1 1 calc R U . B 2
C221 C 1.0898(15) 1.1200(14) 0.2600(15) 0.043(4) Uani 1 1 d D U . B 2
C222 C 1.0931(12) 1.0680(14) 0.2175(13) 0.041(5) Uani 1 1 d . U . B 2
H236 H 1.0433 1.0655 0.2197 0.062 Uiso 1 1 calc R U . B 2
H237 H 1.1299 1.0856 0.1659 0.062 Uiso 1 1 calc R U . B 2
H238 H 1.1080 1.0208 0.2407 0.062 Uiso 1 1 calc R U . B 2
C223 C 1.1662(14) 1.1218(15) 0.2551(13) 0.048(6) Uani 1 1 d . U . B 2
H239 H 1.2021 1.1398 0.2032 0.072 Uiso 1 1 calc R U . B 2
H240 H 1.1660 1.1528 0.2816 0.072 Uiso 1 1 calc R U . B 2
H241 H 1.1809 1.0740 0.2771 0.072 Uiso 1 1 calc R U . B 2
C224 C 1.0647(16) 1.1935(14) 0.2238(15) 0.060(7) Uani 1 1 d D U . B 2
H242 H 1.0141 1.1902 0.2281 0.091 Uiso 1 1 calc R U . B 2
H243 H 1.0639 1.2264 0.2487 0.091 Uiso 1 1 calc R U . B 2
H244 H 1.1000 1.2106 0.1715 0.091 Uiso 1 1 calc R U . B 2
C225 C 0.6073(10) 1.2692(7) 0.3472(10) 0.038(4) Uani 1 1 d G U . B 2
C226 C 0.6569(7) 1.3217(9) 0.2899(9) 0.037(4) Uani 1 1 d G U . B 2
H59 H 0.7058 1.3094 0.2589 0.045 Uiso 1 1 calc R U . B 2
C227 C 0.6350(10) 1.3921(8) 0.2781(9) 0.043(4) Uani 1 1 d G U . B 2
C228 C 0.5635(11) 1.4101(7) 0.3235(11) 0.059(6) Uani 1 1 d G U . B 2
H60 H 0.5486 1.4582 0.3154 0.071 Uiso 1 1 calc R U . B 2
C229 C 0.5139(8) 1.3576(10) 0.3808(10) 0.055(5) Uani 1 1 d G U . B 2
C230 C 0.5358(9) 1.2872(9) 0.3926(9) 0.051(5) Uani 1 1 d G U . B 2
H61 H 0.5019 1.2513 0.4317 0.061 Uiso 1 1 calc R U . B 2
C231 C 0.6944(15) 1.4477(13) 0.2137(15) 0.043(4) Uani 1 1 d D U . B 2
C232 C 0.7050(16) 1.4314(15) 0.1498(14) 0.063(7) Uani 1 1 d . U . B 2
H245 H 0.6570 1.4368 0.1460 0.094 Uiso 1 1 calc R U . B 2
H246 H 0.7424 1.4636 0.1055 0.094 Uiso 1 1 calc R U . B 2
H247 H 0.7227 1.3826 0.1540 0.094 Uiso 1 1 calc R U . B 2
C233 C 0.7592(14) 1.4405(12) 0.2195(14) 0.045(6) Uani 1 1 d . U . B 2
H248 H 0.7514 1.4518 0.2633 0.068 Uiso 1 1 calc R U . B 2
H249 H 0.7771 1.3918 0.2240 0.068 Uiso 1 1 calc R U . B 2
H250 H 0.7968 1.4727 0.1755 0.068 Uiso 1 1 calc R U . B 2
C234 C 0.6623(13) 1.5254(12) 0.2062(15) 0.041(5) Uani 1 1 d D U . B 2
H251 H 0.6148 1.5283 0.2021 0.061 Uiso 1 1 calc R U . B 2
H252 H 0.6534 1.5375 0.2499 0.061 Uiso 1 1 calc R U . B 2
H253 H 0.6987 1.5584 0.1620 0.061 Uiso 1 1 calc R U . B 2
C235 C 0.4324(17) 1.3779(17) 0.4218(17) 0.065(5) Uani 1 1 d . U . B 2
C236 C 0.4474(17) 1.4131(15) 0.4699(17) 0.074(7) Uani 1 1 d . U . B 2
H254 H 0.4706 1.3784 0.4994 0.111 Uiso 1 1 calc R U . B 2
H255 H 0.4813 1.4535 0.4373 0.111 Uiso 1 1 calc R U . B 2
H256 H 0.3996 1.4291 0.5027 0.111 Uiso 1 1 calc R U . B 2
C237 C 0.3989(18) 1.4214(19) 0.3755(19) 0.099(9) Uani 1 1 d . U . B 2
H257 H 0.3468 1.4320 0.4059 0.148 Uiso 1 1 calc R U . B 2
H258 H 0.4273 1.4655 0.3454 0.148 Uiso 1 1 calc R U . B 2
H259 H 0.3992 1.3966 0.3432 0.148 Uiso 1 1 calc R U . B 2
C238 C 0.3826(15) 1.3145(15) 0.4800(15) 0.061(7) Uani 1 1 d . U . B 2
H260 H 0.4076 1.2858 0.5108 0.091 Uiso 1 1 calc R U . B 2
H261 H 0.3341 1.3312 0.5109 0.091 Uiso 1 1 calc R U . B 2
H262 H 0.3743 1.2858 0.4554 0.091 Uiso 1 1 calc R U . B 2
C239 C 0.5069(9) 0.9573(9) 0.3487(9) 0.036(4) Uani 1 1 d G U . B 2
C240 C 0.4335(9) 0.9318(9) 0.3906(7) 0.040(4) Uani 1 1 d G U . B 2
H62 H 0.4095 0.9256 0.4420 0.048 Uiso 1 1 calc R U . B 2
C241 C 0.3955(7) 0.9153(9) 0.3572(9) 0.043(4) Uani 1 1 d G U . B 2
C242 C 0.4307(9) 0.9243(9) 0.2820(10) 0.042(4) Uani 1 1 d G U . B 2
H63 H 0.4046 0.9131 0.2592 0.050 Uiso 1 1 calc R U . B 2
C243 C 0.5040(10) 0.9498(9) 0.2402(7) 0.042(4) Uani 1 1 d G U . B 2
C244 C 0.5421(7) 0.9663(8) 0.2735(9) 0.037(4) Uani 1 1 d G U . B 2
H64 H 0.5922 0.9837 0.2449 0.044 Uiso 1 1 calc R U . B 2
C245 C 0.3076(15) 0.8918(14) 0.3994(16) 0.043(4) Uani 1 1 d . U . B 2
C246 C 0.2722(14) 0.8911(15) 0.4760(14) 0.052(6) Uani 1 1 d . U . B 2
H263 H 0.2757 0.9382 0.4778 0.078 Uiso 1 1 calc R U . B 2
H264 H 0.2192 0.8778 0.4985 0.078 Uiso 1 1 calc R U . B 2
H265 H 0.2981 0.8569 0.5031 0.078 Uiso 1 1 calc R U . B 2
C247 C 0.2972(15) 0.8165(13) 0.4070(16) 0.056(6) Uani 1 1 d . U . B 2
H266 H 0.3192 0.8106 0.3580 0.084 Uiso 1 1 calc R U . B 2
H267 H 0.3222 0.7845 0.4363 0.084 Uiso 1 1 calc R U . B 2
H268 H 0.2433 0.8054 0.4317 0.084 Uiso 1 1 calc R U . B 2
C248 C 0.2685(14) 0.9399(13) 0.3533(14) 0.044(5) Uani 1 1 d . U . B 2
H269 H 0.2951 0.9378 0.3027 0.066 Uiso 1 1 calc R U . B 2
H270 H 0.2163 0.9243 0.3747 0.066 Uiso 1 1 calc R U . B 2
H271 H 0.2689 0.9885 0.3529 0.066 Uiso 1 1 calc R U . B 2
C249 C 0.5051(19) 0.9226(19) 0.1240(18) 0.082(8) Uani 1 1 d . U . B 2
H272 H 0.4539 0.9407 0.1334 0.124 Uiso 1 1 calc R U . B 2
H273 H 0.5361 0.9345 0.0707 0.124 Uiso 1 1 calc R U . B 2
H274 H 0.5034 0.8712 0.1466 0.124 Uiso 1 1 calc R U . B 2
C250 C 0.5416(16) 0.9583(16) 0.1597(16) 0.051(4) Uani 1 1 d . U . B 2
C251 C 0.6177(16) 0.9259(17) 0.1409(16) 0.067(7) Uani 1 1 d . U . B 2
H275 H 0.6427 0.9314 0.0880 0.100 Uiso 1 1 calc R U . B 2
H276 H 0.6476 0.9494 0.1529 0.100 Uiso 1 1 calc R U . B 2
H277 H 0.6131 0.8756 0.1692 0.100 Uiso 1 1 calc R U . B 2
C252 C 0.5531(18) 1.0426(15) 0.1204(17) 0.071(8) Uani 1 1 d . U . B 2
H278 H 0.5039 1.0658 0.1316 0.107 Uiso 1 1 calc R U . B 2
H279 H 0.5812 1.0604 0.1388 0.107 Uiso 1 1 calc R U . B 2
H280 H 0.5813 1.0526 0.0669 0.107 Uiso 1 1 calc R U . B 2
C259 C 0.396(2) 0.0902(19) 0.007(2) 0.114(8) Uani 1 1 d . U . . .
H281 H 0.4304 0.0525 -0.0118 0.136 Uiso 1 1 calc R U . . .
Cl7 Cl 0.3286(6) 0.0534(6) 0.1034(8) 0.198(7) Uani 1 1 d . U . . .
Cl8 Cl 0.3513(6) 0.1293(6) -0.0441(7) 0.135(4) Uani 1 1 d . U . . .
Cl9 Cl 0.4447(4) 0.1496(4) 0.0089(5) 0.093(3) Uani 1 1 d . U . . .
C260 C 0.742(3) 0.878(3) 0.316(3) 0.150(10) Uani 1 1 d . U . . .
H282 H 0.6929 0.8809 0.3585 0.180 Uiso 1 1 calc R U . . .
Cl10 Cl 0.8092(8) 0.8514(8) 0.3595(7) 0.173(5) Uani 1 1 d . U . . .
Cl11 Cl 0.7239(5) 0.8384(6) 0.2883(7) 0.123(4) Uani 1 1 d . U . . .
Cl12 Cl 0.7695(8) 0.9736(8) 0.2650(9) 0.228(8) Uani 1 1 d . U . . .
C261 C 0.4049(19) 0.6303(18) 0.9408(19) 0.092(7) Uani 1 1 d . U . . .
H283 H 0.3752 0.6347 0.9125 0.111 Uiso 1 1 calc R U . . .
Cl13 Cl 0.4760(5) 0.6863(5) 0.8886(5) 0.097(3) Uani 1 1 d . U . . .
Cl14 Cl 0.3463(6) 0.6453(6) 1.0209(6) 0.134(4) Uani 1 1 d . U . . .
Cl15 Cl 0.4395(7) 0.5411(6) 0.9603(6) 0.145(4) Uani 1 1 d . U . . .
C263 C 0.061(3) 0.377(3) 0.513(3) 0.170(9) Uani 1 1 d . U . . .
H284 H 0.0551 0.4030 0.4669 0.204 Uiso 1 1 calc R U . . .
Cl19 Cl 0.1660(7) 0.3583(8) 0.4827(8) 0.184(6) Uani 1 1 d . U . . .
Cl20 Cl 0.0333(9) 0.4310(11) 0.5604(11) 0.259(8) Uani 1 1 d . U . . .
Cl21 Cl 0.0219(6) 0.2952(6) 0.5456(6) 0.128(4) Uani 1 1 d . U . . .
C264 C 0.5512(17) 0.858(2) 0.936(3) 0.223(12) Uani 1 1 d D U . . .
H285 H 0.5629 0.8573 0.8852 0.268 Uiso 1 1 calc R U . . .
Cl22 Cl 0.6281(6) 0.8743(9) 0.9438(7) 0.188(7) Uani 1 1 d D U . . .
Cl23 Cl 0.4717(7) 0.9059(9) 0.9719(9) 0.189(7) Uani 1 1 d D U . . .
Cl24 Cl 0.5320(11) 0.7761(13) 1.0004(14) 0.311(11) Uani 1 1 d D U . . .
Cl1 Cl 0.4890(8) 0.4950(8) 0.1554(8) 0.194(6) Uani 1 1 d D U . . .
Cl25 Cl 0.3468(7) 0.5574(7) 0.2218(11) 0.248(9) Uani 1 1 d D U . . .
Cl26 Cl 0.4763(13) 0.6190(11) 0.1625(15) 0.361(13) Uani 1 1 d D U . . .
C265 C 0.4297(19) 0.561(2) 0.147(2) 0.226(12) Uani 1 1 d D U . . .
H286 H 0.4267 0.5785 0.0990 0.272 Uiso 1 1 calc R U . . .
Cl27 Cl 0.9098(8) 0.1170(8) 0.1818(8) 0.161(5) Uani 1 1 d D U . . .
Cl28 Cl 0.7618(9) 0.1524(10) 0.2027(9) 0.204(7) Uani 1 1 d D U . . .
Cl29 Cl 0.8668(12) 0.2592(10) 0.1431(14) 0.302(11) Uani 1 1 d D U . . .
C266 C 0.8381(18) 0.1750(17) 0.208(2) 0.176(9) Uani 1 1 d D U . . .
H287 H 0.8249 0.1753 0.2590 0.211 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.33(3) . ?
C1 C2 1.38(3) . ?
C1 C20 1.47(3) . ?
C2 C125 1.41(3) . ?
C2 C3 1.54(3) . ?
C3 C4 1.42(3) . ?
C3 H1 0.9500 . ?
C4 N1 1.30(3) . ?
C4 C5 1.43(3) . ?
C5 C6 1.45(3) . ?
C5 C21 1.48(3) . ?
C6 N2 1.29(3) . ?
C6 C7 1.45(3) . ?
C7 C8 1.47(3) . ?
C7 H2 0.9500 . ?
C8 C9 1.44(3) . ?
C8 H3 0.9500 . ?
C9 C10 1.30(3) . ?
C9 N2 1.47(3) . ?
C10 C11 1.33(3) . ?
C10 C35 1.55(2) . ?
C11 C12 1.41(3) . ?
C11 N3 1.45(3) . ?
C12 C13 1.43(3) . ?
C12 H4 0.9500 . ?
C13 C14 1.34(3) . ?
C13 H5 0.9500 . ?
C14 N3 1.27(3) . ?
C14 C15 1.59(3) . ?
C15 C16 1.29(3) . ?
C15 C49 1.57(2) . ?
C16 C17 1.29(3) . ?
C16 N4 1.37(3) . ?
C17 C18 1.33(3) . ?
C17 H6 0.9500 . ?
C18 C19 1.35(3) . ?
C18 H7 0.9500 . ?
C19 C20 1.31(3) . ?
C19 N4 1.40(3) . ?
C20 C126 1.51(3) . ?
N1 Ni1 1.95(2) . ?
N2 Ni1 1.938(18) . ?
N3 Ni1 1.88(2) . ?
N4 Ni1 1.991(19) . ?
C63 N5 1.37(3) . ?
C63 C82 1.41(3) . ?
C63 C64 1.50(3) . ?
C64 C65 1.33(3) . ?
C64 C128 1.44(3) . ?
C65 C66 1.56(3) . ?
C65 H17 0.9500 . ?
C66 N5 1.33(3) . ?
C66 C67 1.50(3) . ?
C67 C83 1.43(2) . ?
C67 C68 1.47(3) . ?
C68 C69 1.37(3) . ?
C68 N6 1.46(3) . ?
C69 C70 1.44(3) . ?
C69 H18 0.9500 . ?
C70 C71 1.44(3) . ?
C70 H19 0.9500 . ?
C71 C72 1.29(3) . ?
C71 N6 1.38(3) . ?
C72 C73 1.43(3) . ?
C72 C97 1.48(3) . ?
C73 N7 1.26(3) . ?
C73 C74 1.53(3) . ?
C74 C75 1.36(3) . ?
C74 H20 0.9500 . ?
C75 C76 1.46(3) . ?
C75 H21 0.9500 . ?
C76 N7 1.34(3) . ?
C76 C77 1.40(3) . ?
C77 C78 1.30(3) . ?
C77 C111 1.62(2) . ?
C78 N8 1.39(3) . ?
C78 C79 1.45(3) . ?
C79 C80 1.34(3) . ?
C79 H22 0.9500 . ?
C80 C81 1.39(3) . ?
C80 H23 0.9500 . ?
C81 N8 1.37(3) . ?
C81 C82 1.41(3) . ?
C82 C127 1.50(3) . ?
N5 Ni2 1.909(18) . ?
N6 Ni2 1.871(19) . ?
N7 Ni2 1.958(18) . ?
N8 Ni2 2.012(19) . ?
C125 C126 1.46(3) . ?
C125 S1 1.71(2) . ?
C126 C127 1.38(3) . ?
C127 C128 1.37(3) . ?
C128 S1 1.77(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H8 0.9500 . ?
C23 C24 1.3900 . ?
C23 C27 1.58(3) . ?
C24 C25 1.3900 . ?
C24 H9 0.9500 . ?
C25 C26 1.3900 . ?
C25 C31 1.52(3) . ?
C26 H10 0.9500 . ?
C27 C28 1.39(3) . ?
C27 C30 1.54(3) . ?
C27 C29 1.63(4) . ?
C28 H65 0.9800 . ?
C28 H66 0.9800 . ?
C28 H67 0.9800 . ?
C29 H68 0.9800 . ?
C29 H69 0.9800 . ?
C29 H70 0.9800 . ?
C30 H71 0.9800 . ?
C30 H72 0.9800 . ?
C30 H73 0.9800 . ?
C31 C34 1.54(3) . ?
C31 C33 1.60(3) . ?
C31 C32 1.70(3) . ?
C32 H74 0.9800 . ?
C32 H75 0.9800 . ?
C32 H76 0.9800 . ?
C33 H77 0.9800 . ?
C33 H78 0.9800 . ?
C33 H79 0.9800 . ?
C34 H80 0.9800 . ?
C34 H81 0.9800 . ?
C34 H82 0.9800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H11 0.9500 . ?
C37 C38 1.3900 . ?
C37 C41 1.70(3) . ?
C38 C39 1.3900 . ?
C38 H12 0.9500 . ?
C39 C40 1.3900 . ?
C39 C45 1.44(3) . ?
C40 H13 0.9500 . ?
C41 C42 1.52(3) . ?
C41 C43 1.57(3) . ?
C41 C44 1.59(3) . ?
C42 H83 0.9800 . ?
C42 H84 0.9800 . ?
C42 H85 0.9800 . ?
C43 H86 0.9800 . ?
C43 H87 0.9800 . ?
C43 H88 0.9800 . ?
C44 H89 0.9800 . ?
C44 H90 0.9800 . ?
C44 H91 0.9800 . ?
C45 C46 1.52(3) . ?
C45 C48 1.52(3) . ?
C45 C47 1.69(3) . ?
C46 H92 0.9800 . ?
C46 H93 0.9800 . ?
C46 H94 0.9800 . ?
C47 H95 0.9800 . ?
C47 H96 0.9800 . ?
C47 H97 0.9800 . ?
C48 H98 0.9800 . ?
C48 H99 0.9800 . ?
C48 H100 0.9800 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C50 H14 0.9500 . ?
C51 C52 1.3900 . ?
C51 C55 1.53(3) . ?
C52 C53 1.3900 . ?
C52 H15 0.9500 . ?
C53 C54 1.3900 . ?
C53 C59 1.64(3) . ?
C54 H16 0.9500 . ?
C55 C57 1.54(3) . ?
C55 C56 1.54(3) . ?
C55 C58 1.65(3) . ?
C56 H101 0.9800 . ?
C56 H102 0.9800 . ?
C56 H103 0.9800 . ?
C57 H104 0.9800 . ?
C57 H105 0.9800 . ?
C57 H106 0.9800 . ?
C58 H107 0.9800 . ?
C58 H108 0.9800 . ?
C58 H109 0.9800 . ?
C59 C62 1.58(3) . ?
C59 C61 1.60(3) . ?
C59 C60 1.71(3) . ?
C60 H110 0.9800 . ?
C60 H111 0.9800 . ?
C60 H112 0.9800 . ?
C61 H113 0.9800 . ?
C61 H114 0.9800 . ?
C61 H115 0.9800 . ?
C62 H116 0.9800 . ?
C62 H117 0.9800 . ?
C62 H118 0.9800 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C84 H24 0.9500 . ?
C85 C86 1.3900 . ?
C85 C89 1.48(3) . ?
C86 C87 1.3900 . ?
C86 H25 0.9500 . ?
C87 C88 1.3900 . ?
C87 C93 1.58(3) . ?
C88 H26 0.9500 . ?
C89 C91 1.39(3) . ?
C89 C90 1.48(3) . ?
C89 C92 1.64(3) . ?
C90 H119 0.9800 . ?
C90 H120 0.9800 . ?
C90 H121 0.9800 . ?
C91 H122 0.9800 . ?
C91 H123 0.9800 . ?
C91 H124 0.9800 . ?
C92 H125 0.9800 . ?
C92 H126 0.9800 . ?
C92 H127 0.9800 . ?
C93 C95 1.51(4) . ?
C93 C94 1.51(4) . ?
C93 C96 1.53(4) . ?
C94 H128 0.9800 . ?
C94 H129 0.9800 . ?
C94 H130 0.9800 . ?
C95 H131 0.9800 . ?
C95 H132 0.9800 . ?
C95 H133 0.9800 . ?
C96 H134 0.9800 . ?
C96 H135 0.9800 . ?
C96 H136 0.9800 . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C98 C99 1.3900 . ?
C98 H27 0.9500 . ?
C99 C100 1.3900 . ?
C99 C103 1.53(3) . ?
C100 C101 1.3900 . ?
C100 H28 0.9500 . ?
C101 C102 1.3900 . ?
C101 C107 1.62(3) . ?
C102 H29 0.9500 . ?
C103 C105 1.55(3) . ?
C103 C104 1.67(3) . ?
C103 C106 1.73(3) . ?
C104 H137 0.9800 . ?
C104 H138 0.9800 . ?
C104 H139 0.9800 . ?
C105 H140 0.9800 . ?
C105 H141 0.9800 . ?
C105 H142 0.9800 . ?
C106 H143 0.9800 . ?
C106 H144 0.9800 . ?
C106 H145 0.9800 . ?
C107 C108 1.42(3) . ?
C107 C109 1.60(3) . ?
C107 C110 1.61(3) . ?
C108 H146 0.9800 . ?
C108 H147 0.9800 . ?
C108 H148 0.9800 . ?
C109 H149 0.9800 . ?
C109 H150 0.9800 . ?
C109 H151 0.9800 . ?
C110 H152 0.9800 . ?
C110 H153 0.9800 . ?
C110 H154 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H30 0.9500 . ?
C113 C114 1.3900 . ?
C113 C117 1.50(2) . ?
C114 C115 1.3900 . ?
C114 H31 0.9500 . ?
C115 C116 1.3900 . ?
C115 C121 1.59(3) . ?
C116 H32 0.9500 . ?
C117 C119 1.44(3) . ?
C117 C118 1.58(3) . ?
C117 C120 1.68(3) . ?
C118 H155 0.9800 . ?
C118 H156 0.9800 . ?
C118 H157 0.9800 . ?
C119 H158 0.9800 . ?
C119 H159 0.9800 . ?
C119 H160 0.9800 . ?
C120 H161 0.9800 . ?
C120 H162 0.9800 . ?
C120 H163 0.9800 . ?
C121 C122 1.51(3) . ?
C121 C123 1.53(3) . ?
C121 C124 1.58(3) . ?
C122 H164 0.9800 . ?
C122 H165 0.9800 . ?
C122 H166 0.9800 . ?
C123 H167 0.9800 . ?
C123 H168 0.9800 . ?
C123 H169 0.9800 . ?
C124 H170 0.9800 . ?
C124 H171 0.9800 . ?
C124 H172 0.9800 . ?
C129 N9 1.36(3) . ?
C129 C148 1.37(3) . ?
C129 C130 1.51(3) . ?
C130 C131 1.17(3) . ?
C130 C253 1.56(3) . ?
C131 C132 1.58(3) . ?
C131 H33 0.9500 . ?
C132 C133 1.36(3) . ?
C132 N9 1.43(3) . ?
C133 C134 1.30(3) . ?
C133 C149 1.60(2) . ?
C134 N10 1.44(3) . ?
C134 C135 1.51(3) . ?
C135 C136 1.19(3) . ?
C135 H34 0.9500 . ?
C136 C137 1.34(3) . ?
C136 H35 0.9500 . ?
C137 N10 1.37(3) . ?
C137 C138 1.48(3) . ?
C138 C163 1.37(2) . ?
C138 C139 1.44(3) . ?
C139 C140 1.45(3) . ?
C139 N11 1.51(3) . ?
C140 C141 1.35(3) . ?
C140 H36 0.9500 . ?
C141 C142 1.50(3) . ?
C141 H37 0.9500 . ?
C142 C143 1.26(3) . ?
C142 N11 1.38(3) . ?
C143 C177 1.47(2) . ?
C143 C144 1.50(3) . ?
C144 N12 1.39(3) . ?
C144 C145 1.53(3) . ?
C145 C146 1.39(3) . ?
C145 H38 0.9500 . ?
C146 C147 1.51(3) . ?
C146 H39 0.9500 . ?
C147 N12 1.40(3) . ?
C147 C148 1.45(3) . ?
C148 C254 1.50(3) . ?
N9 Ni3 1.843(17) . ?
N10 Ni3 1.88(2) . ?
N11 Ni3 1.94(2) . ?
N12 Ni3 1.979(18) . ?
C191 C192 1.31(3) . ?
C191 N13 1.35(3) . ?
C191 C210 1.44(3) . ?
C192 C193 1.43(3) . ?
C192 C256 1.57(3) . ?
C193 C194 1.40(3) . ?
C193 H49 0.9500 . ?
C194 C195 1.29(3) . ?
C194 N13 1.47(3) . ?
C195 C196 1.46(3) . ?
C195 C211 1.55(2) . ?
C196 N14 1.33(3) . ?
C196 C197 1.53(3) . ?
C197 C198 1.37(3) . ?
C197 H50 0.9500 . ?
C198 C199 1.53(3) . ?
C198 H51 0.9500 . ?
C199 N14 1.39(3) . ?
C199 C200 1.44(3) . ?
C200 C201 1.33(3) . ?
C200 C225 1.50(3) . ?
C201 C202 1.43(3) . ?
C201 N15 1.56(3) . ?
C202 C203 1.38(3) . ?
C202 H52 0.9500 . ?
C203 C204 1.44(3) . ?
C203 H53 0.9500 . ?
C204 C205 1.37(3) . ?
C204 N15 1.40(3) . ?
C205 C239 1.36(2) . ?
C205 C206 1.48(3) . ?
C206 N16 1.39(3) . ?
C206 C207 1.47(3) . ?
C207 C208 1.34(3) . ?
C207 H54 0.9500 . ?
C208 C209 1.48(3) . ?
C208 H55 0.9500 . ?
C209 C210 1.38(3) . ?
C209 N16 1.40(3) . ?
C210 C255 1.43(3) . ?
N13 Ni4 1.85(2) . ?
N14 Ni4 1.930(19) . ?
N15 Ni4 1.866(19) . ?
N16 Ni4 1.959(19) . ?
C253 C254 1.35(3) . ?
C253 S2 1.74(2) . ?
C254 C255 1.44(3) . ?
C255 C256 1.45(3) . ?
C256 S2 1.60(2) . ?
C149 C150 1.3900 . ?
C149 C154 1.3900 . ?
C150 C151 1.3900 . ?
C150 H40 0.9500 . ?
C151 C152 1.3900 . ?
C151 C155 1.56(3) . ?
C152 C153 1.3900 . ?
C152 H41 0.9500 . ?
C153 C154 1.3900 . ?
C153 C159 1.59(3) . ?
C154 H42 0.9500 . ?
C155 C158 1.59(4) . ?
C155 C157 1.59(4) . ?
C155 C156 1.68(3) . ?
C156 H173 0.9800 . ?
C156 H174 0.9800 . ?
C156 H175 0.9800 . ?
C157 H176 0.9800 . ?
C157 H177 0.9800 . ?
C157 H178 0.9800 . ?
C158 H179 0.9800 . ?
C158 H180 0.9800 . ?
C158 H181 0.9800 . ?
C159 C161 1.40(3) . ?
C159 C160 1.47(4) . ?
C159 C162 1.55(4) . ?
C160 H182 0.9800 . ?
C160 H183 0.9800 . ?
C160 H184 0.9800 . ?
C161 H185 0.9800 . ?
C161 H186 0.9800 . ?
C161 H187 0.9800 . ?
C162 H188 0.9800 . ?
C162 H189 0.9800 . ?
C162 H190 0.9800 . ?
C163 C164 1.3900 . ?
C163 C168 1.3900 . ?
C164 C165 1.3900 . ?
C164 H43 0.9500 . ?
C165 C166 1.3900 . ?
C165 C169 1.44(3) . ?
C166 C167 1.3900 . ?
C166 H44 0.9500 . ?
C167 C168 1.3900 . ?
C167 C173 1.62(3) . ?
C168 H45 0.9500 . ?
C169 C172 1.41(4) . ?
C169 C170 1.47(3) . ?
C169 C171 1.62(3) . ?
C170 H191 0.9800 . ?
C170 H192 0.9800 . ?
C170 H193 0.9800 . ?
C171 H194 0.9800 . ?
C171 H195 0.9800 . ?
C171 H196 0.9800 . ?
C172 H197 0.9800 . ?
C172 H198 0.9800 . ?
C172 H199 0.9800 . ?
C173 C174 1.54(3) . ?
C173 C175 1.58(3) . ?
C173 C176 1.58(3) . ?
C174 H200 0.9800 . ?
C174 H201 0.9800 . ?
C174 H202 0.9800 . ?
C175 H203 0.9800 . ?
C175 H204 0.9800 . ?
C175 H205 0.9800 . ?
C176 H206 0.9800 . ?
C176 H207 0.9800 . ?
C176 H208 0.9800 . ?
C177 C178 1.3900 . ?
C177 C182 1.3900 . ?
C178 C179 1.3900 . ?
C178 H46 0.9500 . ?
C179 C180 1.3900 . ?
C179 C183 1.47(3) . ?
C180 C181 1.3900 . ?
C180 H47 0.9500 . ?
C181 C182 1.3900 . ?
C181 C187 1.51(3) . ?
C182 H48 0.9500 . ?
C183 C186 1.40(3) . ?
C183 C184 1.46(4) . ?
C183 C185 1.49(4) . ?
C184 H209 0.9800 . ?
C184 H210 0.9800 . ?
C184 H211 0.9800 . ?
C185 H212 0.9800 . ?
C185 H213 0.9800 . ?
C185 H214 0.9800 . ?
C186 H215 0.9800 . ?
C186 H216 0.9800 . ?
C186 H217 0.9800 . ?
C187 C190 1.55(3) . ?
C187 C189 1.57(3) . ?
C187 C188 1.57(3) . ?
C188 H218 0.9800 . ?
C188 H219 0.9800 . ?
C188 H220 0.9800 . ?
C189 H221 0.9800 . ?
C189 H222 0.9800 . ?
C189 H223 0.9800 . ?
C190 H224 0.9800 . ?
C190 H225 0.9800 . ?
C190 H226 0.9800 . ?
C211 C212 1.3900 . ?
C211 C216 1.3900 . ?
C212 C213 1.3900 . ?
C212 H56 0.9500 . ?
C213 C214 1.3900 . ?
C213 C217 1.60(3) . ?
C214 C215 1.3900 . ?
C214 H57 0.9500 . ?
C215 C216 1.3900 . ?
C215 C221 1.53(3) . ?
C216 H58 0.9500 . ?
C217 C220 1.53(3) . ?
C217 C218 1.57(3) . ?
C217 C219 1.65(3) . ?
C218 H227 0.9800 . ?
C218 H228 0.9800 . ?
C218 H229 0.9800 . ?
C219 H230 0.9800 . ?
C219 H231 0.9800 . ?
C219 H232 0.9800 . ?
C220 H233 0.9800 . ?
C220 H234 0.9800 . ?
C220 H235 0.9800 . ?
C221 C223 1.48(3) . ?
C221 C224 1.54(3) . ?
C221 C222 1.59(3) . ?
C222 H236 0.9800 . ?
C222 H237 0.9800 . ?
C222 H238 0.9800 . ?
C223 H239 0.9800 . ?
C223 H240 0.9800 . ?
C223 H241 0.9800 . ?
C224 H242 0.9800 . ?
C224 H243 0.9800 . ?
C224 H244 0.9800 . ?
C225 C226 1.3900 . ?
C225 C230 1.3900 . ?
C226 C227 1.3900 . ?
C226 H59 0.9500 . ?
C227 C228 1.3900 . ?
C227 C231 1.56(3) . ?
C228 C229 1.3900 . ?
C228 H60 0.9500 . ?
C229 C230 1.3900 . ?
C229 C235 1.52(3) . ?
C230 H61 0.9500 . ?
C231 C233 1.33(3) . ?
C231 C232 1.44(3) . ?
C231 C234 1.58(3) . ?
C232 H245 0.9800 . ?
C232 H246 0.9800 . ?
C232 H247 0.9800 . ?
C233 H248 0.9800 . ?
C233 H249 0.9800 . ?
C233 H250 0.9800 . ?
C234 H251 0.9800 . ?
C234 H252 0.9800 . ?
C234 H253 0.9800 . ?
C235 C237 1.42(4) . ?
C235 C238 1.53(4) . ?
C235 C236 1.58(4) . ?
C236 H254 0.9800 . ?
C236 H255 0.9800 . ?
C236 H256 0.9800 . ?
C237 H257 0.9800 . ?
C237 H258 0.9800 . ?
C237 H259 0.9800 . ?
C238 H260 0.9800 . ?
C238 H261 0.9800 . ?
C238 H262 0.9800 . ?
C239 C240 1.3900 . ?
C239 C244 1.3900 . ?
C240 C241 1.3900 . ?
C240 H62 0.9500 . ?
C241 C242 1.3900 . ?
C241 C245 1.62(3) . ?
C242 C243 1.3900 . ?
C242 H63 0.9500 . ?
C243 C244 1.3900 . ?
C243 C250 1.49(3) . ?
C244 H64 0.9500 . ?
C245 C246 1.46(3) . ?
C245 C247 1.51(3) . ?
C245 C248 1.52(3) . ?
C246 H263 0.9800 . ?
C246 H264 0.9800 . ?
C246 H265 0.9800 . ?
C247 H266 0.9800 . ?
C247 H267 0.9800 . ?
C247 H268 0.9800 . ?
C248 H269 0.9800 . ?
C248 H270 0.9800 . ?
C248 H271 0.9800 . ?
C249 C250 1.64(4) . ?
C249 H272 0.9800 . ?
C249 H273 0.9800 . ?
C249 H274 0.9800 . ?
C250 C251 1.49(4) . ?
C250 C252 1.62(4) . ?
C251 H275 0.9800 . ?
C251 H276 0.9800 . ?
C251 H277 0.9800 . ?
C252 H278 0.9800 . ?
C252 H279 0.9800 . ?
C252 H280 0.9800 . ?
C259 Cl8 1.64(4) . ?
C259 Cl9 1.68(4) . ?
C259 Cl7 1.84(4) . ?
C259 H281 1.0000 . ?
C260 Cl11 1.31(4) . ?
C260 Cl10 1.88(5) . ?
C260 Cl12 1.89(5) . ?
C260 H282 1.0000 . ?
C261 Cl13 1.65(3) . ?
C261 Cl14 1.68(3) . ?
C261 Cl15 1.80(4) . ?
C261 H283 1.0000 . ?
C263 Cl20 1.60(4) . ?
C263 Cl21 1.73(5) . ?
C263 Cl19 1.90(5) . ?
C263 H284 1.0000 . ?
C264 Cl24 1.71(3) . ?
C264 Cl22 1.71(3) . ?
C264 Cl23 1.73(3) . ?
C264 H285 1.0000 . ?
Cl1 C265 1.65(3) . ?
Cl25 C265 1.69(3) . ?
Cl26 C265 1.79(3) . ?
C265 H286 1.0000 . ?
Cl27 C266 1.71(3) . ?
Cl28 C266 1.72(3) . ?
Cl29 C266 1.76(3) . ?
C266 H287 1.0000 . ?

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 111(2) . . ?
N1 C1 C20 131(2) . . ?
C2 C1 C20 117(2) . . ?
C1 C2 C125 106(2) . . ?
C1 C2 C3 105(2) . . ?
C125 C2 C3 144(2) . . ?
C4 C3 C2 98(2) . . ?
C4 C3 H1 131.1 . . ?
C2 C3 H1 131.1 . . ?
N1 C4 C3 115(2) . . ?
N1 C4 C5 128(2) . . ?
C3 C4 C5 116(2) . . ?
C4 C5 C6 110(2) . . ?
C4 C5 C21 127(2) . . ?
C6 C5 C21 122(2) . . ?
N2 C6 C5 132(2) . . ?
N2 C6 C7 108(2) . . ?
C5 C6 C7 119(2) . . ?
C6 C7 C8 108(2) . . ?
C6 C7 H2 126.0 . . ?
C8 C7 H2 126.0 . . ?
C9 C8 C7 104.2(19) . . ?
C9 C8 H3 127.9 . . ?
C7 C8 H3 127.9 . . ?
C10 C9 C8 126(2) . . ?
C10 C9 N2 126(2) . . ?
C8 C9 N2 106.9(19) . . ?
C9 C10 C11 124(2) . . ?
C9 C10 C35 113(2) . . ?
C11 C10 C35 121(2) . . ?
C10 C11 C12 125(2) . . ?
C10 C11 N3 125(2) . . ?
C12 C11 N3 107.7(19) . . ?
C11 C12 C13 102(2) . . ?
C11 C12 H4 129.1 . . ?
C13 C12 H4 129.1 . . ?
C14 C13 C12 106(2) . . ?
C14 C13 H5 126.9 . . ?
C12 C13 H5 126.9 . . ?
N3 C14 C13 116(2) . . ?
N3 C14 C15 118(2) . . ?
C13 C14 C15 124(2) . . ?
C16 C15 C49 127(2) . . ?
C16 C15 C14 125(2) . . ?
C49 C15 C14 107.4(17) . . ?
C15 C16 C17 127(3) . . ?
C15 C16 N4 124(2) . . ?
C17 C16 N4 107(2) . . ?
C16 C17 C18 113(2) . . ?
C16 C17 H6 123.6 . . ?
C18 C17 H6 123.6 . . ?
C17 C18 C19 106(2) . . ?
C17 C18 H7 127.0 . . ?
C19 C18 H7 127.0 . . ?
C20 C19 C18 130(2) . . ?
C20 C19 N4 122(2) . . ?
C18 C19 N4 108(2) . . ?
C19 C20 C1 119(2) . . ?
C19 C20 C126 136(2) . . ?
C1 C20 C126 97.6(18) . . ?
C4 N1 C1 108(2) . . ?
C4 N1 Ni1 130.0(18) . . ?
C1 N1 Ni1 120.6(17) . . ?
C6 N2 C9 111.3(18) . . ?
C6 N2 Ni1 126.8(16) . . ?
C9 N2 Ni1 121.8(15) . . ?
C14 N3 C11 103(2) . . ?
C14 N3 Ni1 132.3(18) . . ?
C11 N3 Ni1 124.3(15) . . ?
C16 N4 C19 106(2) . . ?
C16 N4 Ni1 123.9(17) . . ?
C19 N4 Ni1 128.2(16) . . ?
N5 C63 C82 133(2) . . ?
N5 C63 C64 113(2) . . ?
C82 C63 C64 114(2) . . ?
C65 C64 C128 155(2) . . ?
C65 C64 C63 106(2) . . ?
C128 C64 C63 98.0(19) . . ?
C64 C65 C66 105(2) . . ?
C64 C65 H17 127.5 . . ?
C66 C65 H17 127.5 . . ?
N5 C66 C67 125(2) . . ?
N5 C66 C65 111(2) . . ?
C67 C66 C65 122(2) . . ?
C83 C67 C68 120.7(19) . . ?
C83 C67 C66 125(2) . . ?
C68 C67 C66 112.4(19) . . ?
C69 C68 N6 112(2) . . ?
C69 C68 C67 119(2) . . ?
N6 C68 C67 125(2) . . ?
C68 C69 C70 104(2) . . ?
C68 C69 H18 127.9 . . ?
C70 C69 H18 127.9 . . ?
C69 C70 C71 109(2) . . ?
C69 C70 H19 125.6 . . ?
C71 C70 H19 125.6 . . ?
C72 C71 N6 128(2) . . ?
C72 C71 C70 122(2) . . ?
N6 C71 C70 109(2) . . ?
C71 C72 C73 116(2) . . ?
C71 C72 C97 124(2) . . ?
C73 C72 C97 119(2) . . ?
N7 C73 C72 132(2) . . ?
N7 C73 C74 101(2) . . ?
C72 C73 C74 126(2) . . ?
C75 C74 C73 111(2) . . ?
C75 C74 H20 124.6 . . ?
C73 C74 H20 124.6 . . ?
C74 C75 C76 101(2) . . ?
C74 C75 H21 129.4 . . ?
C76 C75 H21 129.4 . . ?
N7 C76 C77 131(2) . . ?
N7 C76 C75 109(2) . . ?
C77 C76 C75 119(2) . . ?
C78 C77 C76 125(2) . . ?
C78 C77 C111 119(2) . . ?
C76 C77 C111 115.5(19) . . ?
C77 C78 N8 123(2) . . ?
C77 C78 C79 124(2) . . ?
N8 C78 C79 113(2) . . ?
C80 C79 C78 102(2) . . ?
C80 C79 H22 129.1 . . ?
C78 C79 H22 129.1 . . ?
C79 C80 C81 112(2) . . ?
C79 C80 H23 124.0 . . ?
C81 C80 H23 124.0 . . ?
N8 C81 C80 110(2) . . ?
N8 C81 C82 122(2) . . ?
C80 C81 C82 129(2) . . ?
C63 C82 C81 118(2) . . ?
C63 C82 C127 105(2) . . ?
C81 C82 C127 132(2) . . ?
C66 N5 C63 104.8(19) . . ?
C66 N5 Ni2 130.8(17) . . ?
C63 N5 Ni2 122.8(15) . . ?
C71 N6 C68 104.5(19) . . ?
C71 N6 Ni2 127.3(16) . . ?
C68 N6 Ni2 127.4(16) . . ?
C73 N7 C76 117(2) . . ?
C73 N7 Ni2 123.4(17) . . ?
C76 N7 Ni2 120.0(15) . . ?
C81 N8 C78 103(2) . . ?
C81 N8 Ni2 129.8(16) . . ?
C78 N8 Ni2 125.9(16) . . ?
C2 C125 C126 107(2) . . ?
C2 C125 S1 140.2(18) . . ?
C126 C125 S1 112.4(17) . . ?
C127 C126 C125 111(2) . . ?
C127 C126 C20 137(2) . . ?
C125 C126 C20 111(2) . . ?
C128 C127 C126 114(2) . . ?
C128 C127 C82 104(2) . . ?
C126 C127 C82 142(2) . . ?
C127 C128 C64 118(2) . . ?
C127 C128 S1 113.2(18) . . ?
C64 C128 S1 128.4(17) . . ?
C125 S1 C128 89.7(11) . . ?
N3 Ni1 N2 93.0(8) . . ?
N3 Ni1 N1 178.9(9) . . ?
N2 Ni1 N1 85.9(8) . . ?
N3 Ni1 N4 89.3(8) . . ?
N2 Ni1 N4 177.4(9) . . ?
N1 Ni1 N4 91.8(8) . . ?
N6 Ni2 N5 89.3(9) . . ?
N6 Ni2 N7 88.7(9) . . ?
N5 Ni2 N7 176.4(8) . . ?
N6 Ni2 N8 178.9(9) . . ?
N5 Ni2 N8 90.8(8) . . ?
N7 Ni2 N8 91.1(8) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 C5 123.4(15) . . ?
C26 C21 C5 116.2(15) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H8 120.0 . . ?
C23 C22 H8 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 C27 125.9(17) . . ?
C22 C23 C27 114.0(17) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H9 120.0 . . ?
C25 C24 H9 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 C31 120.2(16) . . ?
C26 C25 C31 119.8(16) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H10 120.0 . . ?
C21 C26 H10 120.0 . . ?
C28 C27 C30 108(3) . . ?
C28 C27 C23 113(2) . . ?
C30 C27 C23 114.9(18) . . ?
C28 C27 C29 118(3) . . ?
C30 C27 C29 99(2) . . ?
C23 C27 C29 104(2) . . ?
C27 C28 H65 109.5 . . ?
C27 C28 H66 109.5 . . ?
H65 C28 H66 109.5 . . ?
C27 C28 H67 109.5 . . ?
H65 C28 H67 109.5 . . ?
H66 C28 H67 109.5 . . ?
C27 C29 H68 109.5 . . ?
C27 C29 H69 109.5 . . ?
H68 C29 H69 109.5 . . ?
C27 C29 H70 109.5 . . ?
H68 C29 H70 109.5 . . ?
H69 C29 H70 109.5 . . ?
C27 C30 H71 109.5 . . ?
C27 C30 H72 109.5 . . ?
H71 C30 H72 109.5 . . ?
C27 C30 H73 109.5 . . ?
H71 C30 H73 109.5 . . ?
H72 C30 H73 109.5 . . ?
C25 C31 C34 115(2) . . ?
C25 C31 C33 111(2) . . ?
C34 C31 C33 108(2) . . ?
C25 C31 C32 111.5(19) . . ?
C34 C31 C32 109(2) . . ?
C33 C31 C32 101.3(18) . . ?
C31 C32 H74 109.5 . . ?
C31 C32 H75 109.5 . . ?
H74 C32 H75 109.5 . . ?
C31 C32 H76 109.5 . . ?
H74 C32 H76 109.5 . . ?
H75 C32 H76 109.5 . . ?
C31 C33 H77 109.5 . . ?
C31 C33 H78 109.5 . . ?
H77 C33 H78 109.5 . . ?
C31 C33 H79 109.5 . . ?
H77 C33 H79 109.5 . . ?
H78 C33 H79 109.5 . . ?
C31 C34 H80 109.5 . . ?
C31 C34 H81 109.5 . . ?
H80 C34 H81 109.5 . . ?
C31 C34 H82 109.5 . . ?
H80 C34 H82 109.5 . . ?
H81 C34 H82 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C10 116.1(14) . . ?
C40 C35 C10 123.7(14) . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H11 120.0 . . ?
C37 C36 H11 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C41 118.6(13) . . ?
C38 C37 C41 121.3(13) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H12 120.0 . . ?
C39 C38 H12 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C45 120.6(15) . . ?
C38 C39 C45 119.4(15) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H13 120.0 . . ?
C35 C40 H13 120.0 . . ?
C42 C41 C43 118(2) . . ?
C42 C41 C44 111(2) . . ?
C43 C41 C44 106(2) . . ?
C42 C41 C37 114.1(18) . . ?
C43 C41 C37 103(2) . . ?
C44 C41 C37 103(2) . . ?
C41 C42 H83 109.5 . . ?
C41 C42 H84 109.5 . . ?
H83 C42 H84 109.5 . . ?
C41 C42 H85 109.5 . . ?
H83 C42 H85 109.5 . . ?
H84 C42 H85 109.5 . . ?
C41 C43 H86 109.5 . . ?
C41 C43 H87 109.5 . . ?
H86 C43 H87 109.5 . . ?
C41 C43 H88 109.5 . . ?
H86 C43 H88 109.5 . . ?
H87 C43 H88 109.5 . . ?
C41 C44 H89 109.5 . . ?
C41 C44 H90 109.5 . . ?
H89 C44 H90 109.5 . . ?
C41 C44 H91 109.5 . . ?
H89 C44 H91 109.5 . . ?
H90 C44 H91 109.5 . . ?
C39 C45 C46 120(2) . . ?
C39 C45 C48 106(2) . . ?
C46 C45 C48 119(3) . . ?
C39 C45 C47 111(2) . . ?
C46 C45 C47 101(2) . . ?
C48 C45 C47 97(2) . . ?
C45 C46 H92 109.5 . . ?
C45 C46 H93 109.5 . . ?
H92 C46 H93 109.5 . . ?
C45 C46 H94 109.5 . . ?
H92 C46 H94 109.5 . . ?
H93 C46 H94 109.5 . . ?
C45 C47 H95 109.5 . . ?
C45 C47 H96 109.5 . . ?
H95 C47 H96 109.5 . . ?
C45 C47 H97 109.5 . . ?
H95 C47 H97 109.5 . . ?
H96 C47 H97 109.5 . . ?
C45 C48 H98 109.5 . . ?
C45 C48 H99 109.5 . . ?
H98 C48 H99 109.5 . . ?
C45 C48 H100 109.5 . . ?
H98 C48 H100 109.5 . . ?
H99 C48 H100 109.5 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 C15 119.8(14) . . ?
C54 C49 C15 120.0(14) . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H14 120.0 . . ?
C49 C50 H14 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 C55 119.6(15) . . ?
C52 C51 C55 120.3(15) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H15 120.0 . . ?
C51 C52 H15 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C59 121.7(14) . . ?
C52 C53 C59 118.0(14) . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H16 120.0 . . ?
C49 C54 H16 120.0 . . ?
C51 C55 C57 112(2) . . ?
C51 C55 C56 112(2) . . ?
C57 C55 C56 109(2) . . ?
C51 C55 C58 113(2) . . ?
C57 C55 C58 105(2) . . ?
C56 C55 C58 107(2) . . ?
C55 C56 H101 109.5 . . ?
C55 C56 H102 109.5 . . ?
H101 C56 H102 109.5 . . ?
C55 C56 H103 109.5 . . ?
H101 C56 H103 109.5 . . ?
H102 C56 H103 109.5 . . ?
C55 C57 H104 109.5 . . ?
C55 C57 H105 109.5 . . ?
H104 C57 H105 109.5 . . ?
C55 C57 H106 109.5 . . ?
H104 C57 H106 109.5 . . ?
H105 C57 H106 109.5 . . ?
C55 C58 H107 109.5 . . ?
C55 C58 H108 109.5 . . ?
H107 C58 H108 109.5 . . ?
C55 C58 H109 109.5 . . ?
H107 C58 H109 109.5 . . ?
H108 C58 H109 109.5 . . ?
C62 C59 C61 124(2) . . ?
C62 C59 C53 105.3(19) . . ?
C61 C59 C53 111(2) . . ?
C62 C59 C60 98(2) . . ?
C61 C59 C60 106(2) . . ?
C53 C59 C60 110.9(19) . . ?
C59 C60 H110 109.5 . . ?
C59 C60 H111 109.5 . . ?
H110 C60 H111 109.5 . . ?
C59 C60 H112 109.5 . . ?
H110 C60 H112 109.5 . . ?
H111 C60 H112 109.5 . . ?
C59 C61 H113 109.5 . . ?
C59 C61 H114 109.5 . . ?
H113 C61 H114 109.5 . . ?
C59 C61 H115 109.5 . . ?
H113 C61 H115 109.5 . . ?
H114 C61 H115 109.5 . . ?
C59 C62 H116 109.5 . . ?
C59 C62 H117 109.5 . . ?
H116 C62 H117 109.5 . . ?
C59 C62 H118 109.5 . . ?
H116 C62 H118 109.5 . . ?
H117 C62 H118 109.5 . . ?
C84 C83 C88 120.0 . . ?
C84 C83 C67 123.5(14) . . ?
C88 C83 C67 115.6(14) . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H24 120.0 . . ?
C85 C84 H24 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 C89 117.9(14) . . ?
C84 C85 C89 122.0(14) . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H25 120.0 . . ?
C87 C86 H25 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 C93 117.0(15) . . ?
C86 C87 C93 123.0(15) . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H26 120.0 . . ?
C83 C88 H26 120.0 . . ?
C91 C89 C85 112(2) . . ?
C91 C89 C90 107(2) . . ?
C85 C89 C90 111(2) . . ?
C91 C89 C92 105(2) . . ?
C85 C89 C92 106(2) . . ?
C90 C89 C92 116(2) . . ?
C89 C90 H119 109.5 . . ?
C89 C90 H120 109.5 . . ?
H119 C90 H120 109.5 . . ?
C89 C90 H121 109.5 . . ?
H119 C90 H121 109.5 . . ?
H120 C90 H121 109.5 . . ?
C89 C91 H122 109.5 . . ?
C89 C91 H123 109.5 . . ?
H122 C91 H123 109.5 . . ?
C89 C91 H124 109.5 . . ?
H122 C91 H124 109.5 . . ?
H123 C91 H124 109.5 . . ?
C89 C92 H125 109.5 . . ?
C89 C92 H126 109.5 . . ?
H125 C92 H126 109.5 . . ?
C89 C92 H127 109.5 . . ?
H125 C92 H127 109.5 . . ?
H126 C92 H127 109.5 . . ?
C95 C93 C94 113(3) . . ?
C95 C93 C96 105(2) . . ?
C94 C93 C96 104(3) . . ?
C95 C93 C87 112(2) . . ?
C94 C93 C87 114(2) . . ?
C96 C93 C87 108(2) . . ?
C93 C94 H128 109.5 . . ?
C93 C94 H129 109.5 . . ?
H128 C94 H129 109.5 . . ?
C93 C94 H130 109.5 . . ?
H128 C94 H130 109.5 . . ?
H129 C94 H130 109.5 . . ?
C93 C95 H131 109.5 . . ?
C93 C95 H132 109.5 . . ?
H131 C95 H132 109.5 . . ?
C93 C95 H133 109.5 . . ?
H131 C95 H133 109.5 . . ?
H132 C95 H133 109.5 . . ?
C93 C96 H134 109.5 . . ?
C93 C96 H135 109.5 . . ?
H134 C96 H135 109.5 . . ?
C93 C96 H136 109.5 . . ?
H134 C96 H136 109.5 . . ?
H135 C96 H136 109.5 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 C72 117.5(13) . . ?
C102 C97 C72 122.5(13) . . ?
C97 C98 C99 120.0 . . ?
C97 C98 H27 120.0 . . ?
C99 C98 H27 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 C103 118.8(14) . . ?
C98 C99 C103 120.8(14) . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H28 120.0 . . ?
C99 C100 H28 120.0 . . ?
C100 C101 C102 120.0 . . ?
C100 C101 C107 119.1(14) . . ?
C102 C101 C107 120.7(14) . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H29 120.0 . . ?
C97 C102 H29 120.0 . . ?
C99 C103 C105 113(2) . . ?
C99 C103 C104 113.3(18) . . ?
C105 C103 C104 111(2) . . ?
C99 C103 C106 111(2) . . ?
C105 C103 C106 109(2) . . ?
C104 C103 C106 99.0(18) . . ?
C103 C104 H137 109.5 . . ?
C103 C104 H138 109.5 . . ?
H137 C104 H138 109.5 . . ?
C103 C104 H139 109.5 . . ?
H137 C104 H139 109.5 . . ?
H138 C104 H139 109.5 . . ?
C103 C105 H140 109.5 . . ?
C103 C105 H141 109.5 . . ?
H140 C105 H141 109.5 . . ?
C103 C105 H142 109.5 . . ?
H140 C105 H142 109.5 . . ?
H141 C105 H142 109.5 . . ?
C103 C106 H143 109.5 . . ?
C103 C106 H144 109.5 . . ?
H143 C106 H144 109.5 . . ?
C103 C106 H145 109.5 . . ?
H143 C106 H145 109.5 . . ?
H144 C106 H145 109.5 . . ?
C108 C107 C109 103(2) . . ?
C108 C107 C110 118(2) . . ?
C109 C107 C110 104(2) . . ?
C108 C107 C101 114(2) . . ?
C109 C107 C101 108.0(18) . . ?
C110 C107 C101 108.5(17) . . ?
C107 C108 H146 109.5 . . ?
C107 C108 H147 109.5 . . ?
H146 C108 H147 109.5 . . ?
C107 C108 H148 109.5 . . ?
H146 C108 H148 109.5 . . ?
H147 C108 H148 109.5 . . ?
C107 C109 H149 109.5 . . ?
C107 C109 H150 109.5 . . ?
H149 C109 H150 109.5 . . ?
C107 C109 H151 109.5 . . ?
H149 C109 H151 109.5 . . ?
H150 C109 H151 109.5 . . ?
C107 C110 H152 109.5 . . ?
C107 C110 H153 109.5 . . ?
H152 C110 H153 109.5 . . ?
C107 C110 H154 109.5 . . ?
H152 C110 H154 109.5 . . ?
H153 C110 H154 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C77 120.3(13) . . ?
C116 C111 C77 119.7(13) . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H30 120.0 . . ?
C111 C112 H30 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 C117 121.4(14) . . ?
C114 C113 C117 118.3(14) . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H31 120.0 . . ?
C115 C114 H31 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 C121 122.4(14) . . ?
C116 C115 C121 117.1(14) . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H32 120.0 . . ?
C111 C116 H32 120.0 . . ?
C119 C117 C113 111.6(18) . . ?
C119 C117 C118 113(2) . . ?
C113 C117 C118 109.9(19) . . ?
C119 C117 C120 114(2) . . ?
C113 C117 C120 106.9(18) . . ?
C118 C117 C120 100.6(19) . . ?
C117 C118 H155 109.5 . . ?
C117 C118 H156 109.5 . . ?
H155 C118 H156 109.5 . . ?
C117 C118 H157 109.5 . . ?
H155 C118 H157 109.5 . . ?
H156 C118 H157 109.5 . . ?
C117 C119 H158 109.5 . . ?
C117 C119 H159 109.5 . . ?
H158 C119 H159 109.5 . . ?
C117 C119 H160 109.5 . . ?
H158 C119 H160 109.5 . . ?
H159 C119 H160 109.5 . . ?
C117 C120 H161 109.5 . . ?
C117 C120 H162 109.5 . . ?
H161 C120 H162 109.5 . . ?
C117 C120 H163 109.5 . . ?
H161 C120 H163 109.5 . . ?
H162 C120 H163 109.5 . . ?
C122 C121 C123 107(2) . . ?
C122 C121 C124 110(2) . . ?
C123 C121 C124 108(2) . . ?
C122 C121 C115 106(2) . . ?
C123 C121 C115 114.6(19) . . ?
C124 C121 C115 112(2) . . ?
C121 C122 H164 109.5 . . ?
C121 C122 H165 109.5 . . ?
H164 C122 H165 109.5 . . ?
C121 C122 H166 109.5 . . ?
H164 C122 H166 109.5 . . ?
H165 C122 H166 109.5 . . ?
C121 C123 H167 109.5 . . ?
C121 C123 H168 109.5 . . ?
H167 C123 H168 109.5 . . ?
C121 C123 H169 109.5 . . ?
H167 C123 H169 109.5 . . ?
H168 C123 H169 109.5 . . ?
C121 C124 H170 109.5 . . ?
C121 C124 H171 109.5 . . ?
H170 C124 H171 109.5 . . ?
C121 C124 H172 109.5 . . ?
H170 C124 H172 109.5 . . ?
H171 C124 H172 109.5 . . ?
N9 C129 C148 135(2) . . ?
N9 C129 C130 110(2) . . ?
C148 C129 C130 111(2) . . ?
C131 C130 C129 110(2) . . ?
C131 C130 C253 151(2) . . ?
C129 C130 C253 98.5(19) . . ?
C130 C131 C132 109(2) . . ?
C130 C131 H33 125.7 . . ?
C132 C131 H33 125.7 . . ?
C133 C132 N9 115(2) . . ?
C133 C132 C131 138(2) . . ?
N9 C132 C131 104.9(18) . . ?
C134 C133 C132 131(2) . . ?
C134 C133 C149 115(2) . . ?
C132 C133 C149 113.9(19) . . ?
C133 C134 N10 119(2) . . ?
C133 C134 C135 129(2) . . ?
N10 C134 C135 104(2) . . ?
C136 C135 C134 107(3) . . ?
C136 C135 H34 126.6 . . ?
C134 C135 H34 126.6 . . ?
C135 C136 C137 115(3) . . ?
C135 C136 H35 122.7 . . ?
C137 C136 H35 122.7 . . ?
C136 C137 N10 110(2) . . ?
C136 C137 C138 124(2) . . ?
N10 C137 C138 125(2) . . ?
C163 C138 C139 117(2) . . ?
C163 C138 C137 123(2) . . ?
C139 C138 C137 120(2) . . ?
C138 C139 C140 131(2) . . ?
C138 C139 N11 121(2) . . ?
C140 C139 N11 101.2(19) . . ?
C141 C140 C139 111(2) . . ?
C141 C140 H36 124.5 . . ?
C139 C140 H36 124.5 . . ?
C140 C141 C142 107(2) . . ?
C140 C141 H37 126.7 . . ?
C142 C141 H37 126.7 . . ?
C143 C142 N11 132(2) . . ?
C143 C142 C141 122(2) . . ?
N11 C142 C141 106(2) . . ?
C142 C143 C177 126(2) . . ?
C142 C143 C144 120(2) . . ?
C177 C143 C144 114.3(19) . . ?
N12 C144 C143 120(2) . . ?
N12 C144 C145 112(2) . . ?
C143 C144 C145 127(2) . . ?
C146 C145 C144 104.4(18) . . ?
C146 C145 H38 127.8 . . ?
C144 C145 H38 127.8 . . ?
C145 C146 C147 107(2) . . ?
C145 C146 H39 126.4 . . ?
C147 C146 H39 126.4 . . ?
N12 C147 C148 121(2) . . ?
N12 C147 C146 111.2(19) . . ?
C148 C147 C146 126(2) . . ?
C129 C148 C147 118(2) . . ?
C129 C148 C254 110(2) . . ?
C147 C148 C254 131(2) . . ?
C129 N9 C132 104.9(17) . . ?
C129 N9 Ni3 122.3(15) . . ?
C132 N9 Ni3 132.4(15) . . ?
C137 N10 C134 102(2) . . ?
C137 N10 Ni3 129.4(18) . . ?
C134 N10 Ni3 127.9(16) . . ?
C142 N11 C139 110.1(19) . . ?
C142 N11 Ni3 124.1(16) . . ?
C139 N11 Ni3 125.4(15) . . ?
C144 N12 C147 105.2(19) . . ?
C144 N12 Ni3 127.4(16) . . ?
C147 N12 Ni3 127.2(15) . . ?
C192 C191 N13 115(2) . . ?
C192 C191 C210 111(2) . . ?
N13 C191 C210 133(2) . . ?
C191 C192 C193 109(2) . . ?
C191 C192 C256 113(2) . . ?
C193 C192 C256 138(2) . . ?
C194 C193 C192 104(2) . . ?
C194 C193 H49 128.1 . . ?
C192 C193 H49 128.1 . . ?
C195 C194 C193 129(2) . . ?
C195 C194 N13 121(2) . . ?
C193 C194 N13 109.9(19) . . ?
C194 C195 C196 124(2) . . ?
C194 C195 C211 119(2) . . ?
C196 C195 C211 115.8(18) . . ?
N14 C196 C195 122(2) . . ?
N14 C196 C197 112(2) . . ?
C195 C196 C197 122(2) . . ?
C198 C197 C196 104(2) . . ?
C198 C197 H50 127.8 . . ?
C196 C197 H50 127.8 . . ?
C197 C198 C199 107(2) . . ?
C197 C198 H51 126.6 . . ?
C199 C198 H51 126.6 . . ?
N14 C199 C200 128(2) . . ?
N14 C199 C198 109(2) . . ?
C200 C199 C198 123(2) . . ?
C201 C200 C199 123(2) . . ?
C201 C200 C225 114(2) . . ?
C199 C200 C225 122.3(19) . . ?
C200 C201 C202 126(2) . . ?
C200 C201 N15 122(2) . . ?
C202 C201 N15 110.7(18) . . ?
C203 C202 C201 105(2) . . ?
C203 C202 H52 127.5 . . ?
C201 C202 H52 127.5 . . ?
C202 C203 C204 112(2) . . ?
C202 C203 H53 124.2 . . ?
C204 C203 H53 124.2 . . ?
C205 C204 N15 123(2) . . ?
C205 C204 C203 125(2) . . ?
N15 C204 C203 111.6(19) . . ?
C239 C205 C204 121(2) . . ?
C239 C205 C206 119.9(19) . . ?
C204 C205 C206 119(2) . . ?
N16 C206 C207 106(2) . . ?
N16 C206 C205 125(2) . . ?
C207 C206 C205 129(2) . . ?
C208 C207 C206 114(2) . . ?
C208 C207 H54 123.0 . . ?
C206 C207 H54 123.0 . . ?
C207 C208 C209 101(2) . . ?
C207 C208 H55 129.6 . . ?
C209 C208 H55 129.6 . . ?
C210 C209 N16 127(2) . . ?
C210 C209 C208 119(2) . . ?
N16 C209 C208 113(2) . . ?
C209 C210 C255 140(2) . . ?
C209 C210 C191 114(2) . . ?
C255 C210 C191 103(2) . . ?
C191 N13 C194 102.0(19) . . ?
C191 N13 Ni4 125.2(17) . . ?
C194 N13 Ni4 130.8(16) . . ?
C196 N14 C199 107(2) . . ?
C196 N14 Ni4 129.5(17) . . ?
C199 N14 Ni4 123.0(15) . . ?
C204 N15 C201 101.0(17) . . ?
C204 N15 Ni4 133.7(15) . . ?
C201 N15 Ni4 125.3(13) . . ?
C206 N16 C209 105.8(19) . . ?
C206 N16 Ni4 126.3(16) . . ?
C209 N16 Ni4 127.1(16) . . ?
C254 C253 C130 114(2) . . ?
C254 C253 S2 115.3(18) . . ?
C130 C253 S2 130.2(16) . . ?
C253 C254 C255 111(2) . . ?
C253 C254 C148 105(2) . . ?
C255 C254 C148 144(2) . . ?
C210 C255 C256 116(2) . . ?
C210 C255 C254 137(2) . . ?
C256 C255 C254 107(2) . . ?
C255 C256 C192 96.0(19) . . ?
C255 C256 S2 117.8(18) . . ?
C192 C256 S2 146.2(19) . . ?
C256 S2 C253 89.0(12) . . ?
N9 Ni3 N10 87.1(8) . . ?
N9 Ni3 N11 178.0(9) . . ?
N10 Ni3 N11 91.4(8) . . ?
N9 Ni3 N12 92.4(7) . . ?
N10 Ni3 N12 177.6(9) . . ?
N11 Ni3 N12 89.1(8) . . ?
N13 Ni4 N15 178.8(9) . . ?
N13 Ni4 N14 87.3(8) . . ?
N15 Ni4 N14 93.7(8) . . ?
N13 Ni4 N16 91.5(8) . . ?
N15 Ni4 N16 87.6(8) . . ?
N14 Ni4 N16 178.7(9) . . ?
C150 C149 C154 120.0 . . ?
C150 C149 C133 123.0(13) . . ?
C154 C149 C133 116.8(13) . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H40 120.0 . . ?
C151 C150 H40 120.0 . . ?
C152 C151 C150 120.0 . . ?
C152 C151 C155 120.2(15) . . ?
C150 C151 C155 119.8(15) . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H41 120.0 . . ?
C153 C152 H41 120.0 . . ?
C152 C153 C154 120.0 . . ?
C152 C153 C159 118.7(15) . . ?
C154 C153 C159 121.0(15) . . ?
C153 C154 C149 120.0 . . ?
C153 C154 H42 120.0 . . ?
C149 C154 H42 120.0 . . ?
C151 C155 C158 107(2) . . ?
C151 C155 C157 112(2) . . ?
C158 C155 C157 120(2) . . ?
C151 C155 C156 105.6(17) . . ?
C158 C155 C156 111(2) . . ?
C157 C155 C156 100(2) . . ?
C155 C156 H173 109.5 . . ?
C155 C156 H174 109.5 . . ?
H173 C156 H174 109.5 . . ?
C155 C156 H175 109.5 . . ?
H173 C156 H175 109.5 . . ?
H174 C156 H175 109.5 . . ?
C155 C157 H176 109.5 . . ?
C155 C157 H177 109.5 . . ?
H176 C157 H177 109.5 . . ?
C155 C157 H178 109.5 . . ?
H176 C157 H178 109.5 . . ?
H177 C157 H178 109.5 . . ?
C155 C158 H179 109.5 . . ?
C155 C158 H180 109.5 . . ?
H179 C158 H180 109.5 . . ?
C155 C158 H181 109.5 . . ?
H179 C158 H181 109.5 . . ?
H180 C158 H181 109.5 . . ?
C161 C159 C160 117(3) . . ?
C161 C159 C162 101(2) . . ?
C160 C159 C162 107(2) . . ?
C161 C159 C153 108(2) . . ?
C160 C159 C153 117(2) . . ?
C162 C159 C153 105(2) . . ?
C159 C160 H182 109.5 . . ?
C159 C160 H183 109.5 . . ?
H182 C160 H183 109.5 . . ?
C159 C160 H184 109.5 . . ?
H182 C160 H184 109.5 . . ?
H183 C160 H184 109.5 . . ?
C159 C161 H185 109.5 . . ?
C159 C161 H186 109.5 . . ?
H185 C161 H186 109.5 . . ?
C159 C161 H187 109.5 . . ?
H185 C161 H187 109.5 . . ?
H186 C161 H187 109.5 . . ?
C159 C162 H188 109.5 . . ?
C159 C162 H189 109.5 . . ?
H188 C162 H189 109.5 . . ?
C159 C162 H190 109.5 . . ?
H188 C162 H190 109.5 . . ?
H189 C162 H190 109.5 . . ?
C138 C163 C164 116.8(15) . . ?
C138 C163 C168 123.1(15) . . ?
C164 C163 C168 120.0 . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H43 120.0 . . ?
C163 C164 H43 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 C169 123.9(16) . . ?
C166 C165 C169 116.1(16) . . ?
C167 C166 C165 120.0 . . ?
C167 C166 H44 120.0 . . ?
C165 C166 H44 120.0 . . ?
C166 C167 C168 120.0 . . ?
C166 C167 C173 124.3(14) . . ?
C168 C167 C173 115.6(14) . . ?
C167 C168 C163 120.0 . . ?
C167 C168 H45 120.0 . . ?
C163 C168 H45 120.0 . . ?
C172 C169 C165 116(3) . . ?
C172 C169 C170 108(3) . . ?
C165 C169 C170 113(2) . . ?
C172 C169 C171 102(3) . . ?
C165 C169 C171 115(2) . . ?
C170 C169 C171 100(2) . . ?
C169 C170 H191 109.5 . . ?
C169 C170 H192 109.5 . . ?
H191 C170 H192 109.5 . . ?
C169 C170 H193 109.5 . . ?
H191 C170 H193 109.5 . . ?
H192 C170 H193 109.5 . . ?
C169 C171 H194 109.5 . . ?
C169 C171 H195 109.5 . . ?
H194 C171 H195 109.5 . . ?
C169 C171 H196 109.5 . . ?
H194 C171 H196 109.5 . . ?
H195 C171 H196 109.5 . . ?
C169 C172 H197 109.5 . . ?
C169 C172 H198 109.5 . . ?
H197 C172 H198 109.5 . . ?
C169 C172 H199 109.5 . . ?
H197 C172 H199 109.5 . . ?
H198 C172 H199 109.5 . . ?
C174 C173 C175 114(2) . . ?
C174 C173 C176 112(2) . . ?
C175 C173 C176 94(2) . . ?
C174 C173 C167 106(2) . . ?
C175 C173 C167 113(2) . . ?
C176 C173 C167 119(2) . . ?
C173 C174 H200 109.5 . . ?
C173 C174 H201 109.5 . . ?
H200 C174 H201 109.5 . . ?
C173 C174 H202 109.5 . . ?
H200 C174 H202 109.5 . . ?
H201 C174 H202 109.5 . . ?
C173 C175 H203 109.5 . . ?
C173 C175 H204 109.5 . . ?
H203 C175 H204 109.5 . . ?
C173 C175 H205 109.5 . . ?
H203 C175 H205 109.5 . . ?
H204 C175 H205 109.5 . . ?
C173 C176 H206 109.5 . . ?
C173 C176 H207 109.5 . . ?
H206 C176 H207 109.5 . . ?
C173 C176 H208 109.5 . . ?
H206 C176 H208 109.5 . . ?
H207 C176 H208 109.5 . . ?
C178 C177 C182 120.0 . . ?
C178 C177 C143 125.0(15) . . ?
C182 C177 C143 114.0(15) . . ?
C177 C178 C179 120.0 . . ?
C177 C178 H46 120.0 . . ?
C179 C178 H46 120.0 . . ?
C178 C179 C180 120.0 . . ?
C178 C179 C183 120.6(18) . . ?
C180 C179 C183 119.4(18) . . ?
C181 C180 C179 120.0 . . ?
C181 C180 H47 120.0 . . ?
C179 C180 H47 120.0 . . ?
C180 C181 C182 120.0 . . ?
C180 C181 C187 118.5(15) . . ?
C182 C181 C187 121.2(15) . . ?
C181 C182 C177 120.0 . . ?
C181 C182 H48 120.0 . . ?
C177 C182 H48 120.0 . . ?
C186 C183 C179 110(2) . . ?
C186 C183 C184 121(3) . . ?
C179 C183 C184 115(2) . . ?
C186 C183 C185 108(3) . . ?
C179 C183 C185 112(3) . . ?
C184 C183 C185 89(3) . . ?
C183 C184 H209 109.5 . . ?
C183 C184 H210 109.5 . . ?
H209 C184 H210 109.5 . . ?
C183 C184 H211 109.5 . . ?
H209 C184 H211 109.5 . . ?
H210 C184 H211 109.5 . . ?
C183 C185 H212 109.5 . . ?
C183 C185 H213 109.5 . . ?
H212 C185 H213 109.5 . . ?
C183 C185 H214 109.5 . . ?
H212 C185 H214 109.5 . . ?
H213 C185 H214 109.5 . . ?
C183 C186 H215 109.5 . . ?
C183 C186 H216 109.5 . . ?
H215 C186 H216 109.5 . . ?
C183 C186 H217 109.5 . . ?
H215 C186 H217 109.5 . . ?
H216 C186 H217 109.5 . . ?
C181 C187 C190 120(2) . . ?
C181 C187 C189 109(2) . . ?
C190 C187 C189 104(2) . . ?
C181 C187 C188 109(3) . . ?
C190 C187 C188 104(3) . . ?
C189 C187 C188 110(2) . . ?
C187 C188 H218 109.5 . . ?
C187 C188 H219 109.5 . . ?
H218 C188 H219 109.5 . . ?
C187 C188 H220 109.5 . . ?
H218 C188 H220 109.5 . . ?
H219 C188 H220 109.5 . . ?
C187 C189 H221 109.5 . . ?
C187 C189 H222 109.5 . . ?
H221 C189 H222 109.5 . . ?
C187 C189 H223 109.5 . . ?
H221 C189 H223 109.5 . . ?
H222 C189 H223 109.5 . . ?
C187 C190 H224 109.5 . . ?
C187 C190 H225 109.5 . . ?
H224 C190 H225 109.5 . . ?
C187 C190 H226 109.5 . . ?
H224 C190 H226 109.5 . . ?
H225 C190 H226 109.5 . . ?
C212 C211 C216 120.0 . . ?
C212 C211 C195 118.7(13) . . ?
C216 C211 C195 121.3(13) . . ?
C213 C212 C211 120.0 . . ?
C213 C212 H56 120.0 . . ?
C211 C212 H56 120.0 . . ?
C212 C213 C214 120.0 . . ?
C212 C213 C217 118.9(14) . . ?
C214 C213 C217 121.1(14) . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H57 120.0 . . ?
C215 C214 H57 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 C221 123.0(15) . . ?
C214 C215 C221 117.0(15) . . ?
C215 C216 C211 120.0 . . ?
C215 C216 H58 120.0 . . ?
C211 C216 H58 120.0 . . ?
C220 C217 C218 102(2) . . ?
C220 C217 C213 111(2) . . ?
C218 C217 C213 117.2(19) . . ?
C220 C217 C219 112(2) . . ?
C218 C217 C219 104(2) . . ?
C213 C217 C219 110.4(18) . . ?
C217 C218 H227 109.5 . . ?
C217 C218 H228 109.5 . . ?
H227 C218 H228 109.5 . . ?
C217 C218 H229 109.5 . . ?
H227 C218 H229 109.5 . . ?
H228 C218 H229 109.5 . . ?
C217 C219 H230 109.5 . . ?
C217 C219 H231 109.5 . . ?
H230 C219 H231 109.5 . . ?
C217 C219 H232 109.5 . . ?
H230 C219 H232 109.5 . . ?
H231 C219 H232 109.5 . . ?
C217 C220 H233 109.5 . . ?
C217 C220 H234 109.5 . . ?
H233 C220 H234 109.5 . . ?
C217 C220 H235 109.5 . . ?
H233 C220 H235 109.5 . . ?
H234 C220 H235 109.5 . . ?
C223 C221 C215 114(2) . . ?
C223 C221 C224 112(2) . . ?
C215 C221 C224 107(2) . . ?
C223 C221 C222 107(2) . . ?
C215 C221 C222 107.3(19) . . ?
C224 C221 C222 109(2) . . ?
C221 C222 H236 109.5 . . ?
C221 C222 H237 109.5 . . ?
H236 C222 H237 109.5 . . ?
C221 C222 H238 109.5 . . ?
H236 C222 H238 109.5 . . ?
H237 C222 H238 109.5 . . ?
C221 C223 H239 109.5 . . ?
C221 C223 H240 109.5 . . ?
H239 C223 H240 109.5 . . ?
C221 C223 H241 109.5 . . ?
H239 C223 H241 109.5 . . ?
H240 C223 H241 109.5 . . ?
C221 C224 H242 109.5 . . ?
C221 C224 H243 109.5 . . ?
H242 C224 H243 109.5 . . ?
C221 C224 H244 109.5 . . ?
H242 C224 H244 109.5 . . ?
H243 C224 H244 109.5 . . ?
C226 C225 C230 120.0 . . ?
C226 C225 C200 124.4(15) . . ?
C230 C225 C200 115.1(15) . . ?
C225 C226 C227 120.0 . . ?
C225 C226 H59 120.0 . . ?
C227 C226 H59 120.0 . . ?
C226 C227 C228 120.0 . . ?
C226 C227 C231 116.8(16) . . ?
C228 C227 C231 123.2(16) . . ?
C229 C228 C227 120.0 . . ?
C229 C228 H60 120.0 . . ?
C227 C228 H60 120.0 . . ?
C228 C229 C230 120.0 . . ?
C228 C229 C235 118.5(18) . . ?
C230 C229 C235 120.9(18) . . ?
C229 C230 C225 120.0 . . ?
C229 C230 H61 120.0 . . ?
C225 C230 H61 120.0 . . ?
C233 C231 C232 110(2) . . ?
C233 C231 C227 112(2) . . ?
C232 C231 C227 103(2) . . ?
C233 C231 C234 112(2) . . ?
C232 C231 C234 108(2) . . ?
C227 C231 C234 112(2) . . ?
C231 C232 H245 109.5 . . ?
C231 C232 H246 109.5 . . ?
H245 C232 H246 109.5 . . ?
C231 C232 H247 109.5 . . ?
H245 C232 H247 109.5 . . ?
H246 C232 H247 109.5 . . ?
C231 C233 H248 109.5 . . ?
C231 C233 H249 109.5 . . ?
H248 C233 H249 109.5 . . ?
C231 C233 H250 109.5 . . ?
H248 C233 H250 109.5 . . ?
H249 C233 H250 109.5 . . ?
C231 C234 H251 109.5 . . ?
C231 C234 H252 109.5 . . ?
H251 C234 H252 109.5 . . ?
C231 C234 H253 109.5 . . ?
H251 C234 H253 109.5 . . ?
H252 C234 H253 109.5 . . ?
C237 C235 C229 115(3) . . ?
C237 C235 C238 112(3) . . ?
C229 C235 C238 113(2) . . ?
C237 C235 C236 117(3) . . ?
C229 C235 C236 96(2) . . ?
C238 C235 C236 103(2) . . ?
C235 C236 H254 109.5 . . ?
C235 C236 H255 109.5 . . ?
H254 C236 H255 109.5 . . ?
C235 C236 H256 109.5 . . ?
H254 C236 H256 109.5 . . ?
H255 C236 H256 109.5 . . ?
C235 C237 H257 109.5 . . ?
C235 C237 H258 109.5 . . ?
H257 C237 H258 109.5 . . ?
C235 C237 H259 109.5 . . ?
H257 C237 H259 109.5 . . ?
H258 C237 H259 109.5 . . ?
C235 C238 H260 109.5 . . ?
C235 C238 H261 109.5 . . ?
H260 C238 H261 109.5 . . ?
C235 C238 H262 109.5 . . ?
H260 C238 H262 109.5 . . ?
H261 C238 H262 109.5 . . ?
C205 C239 C240 121.6(15) . . ?
C205 C239 C244 118.4(16) . . ?
C240 C239 C244 120.0 . . ?
C241 C240 C239 120.0 . . ?
C241 C240 H62 120.0 . . ?
C239 C240 H62 120.0 . . ?
C240 C241 C242 120.0 . . ?
C240 C241 C245 123.9(14) . . ?
C242 C241 C245 115.9(14) . . ?
C241 C242 C243 120.0 . . ?
C241 C242 H63 120.0 . . ?
C243 C242 H63 120.0 . . ?
C244 C243 C242 120.0 . . ?
C244 C243 C250 120.5(16) . . ?
C242 C243 C250 119.5(16) . . ?
C243 C244 C239 120.0 . . ?
C243 C244 H64 120.0 . . ?
C239 C244 H64 120.0 . . ?
C246 C245 C247 102(2) . . ?
C246 C245 C248 114(2) . . ?
C247 C245 C248 108(2) . . ?
C246 C245 C241 113(2) . . ?
C247 C245 C241 113(2) . . ?
C248 C245 C241 107(2) . . ?
C245 C246 H263 109.5 . . ?
C245 C246 H264 109.5 . . ?
H263 C246 H264 109.5 . . ?
C245 C246 H265 109.5 . . ?
H263 C246 H265 109.5 . . ?
H264 C246 H265 109.5 . . ?
C245 C247 H266 109.5 . . ?
C245 C247 H267 109.5 . . ?
H266 C247 H267 109.5 . . ?
C245 C247 H268 109.5 . . ?
H266 C247 H268 109.5 . . ?
H267 C247 H268 109.5 . . ?
C245 C248 H269 109.5 . . ?
C245 C248 H270 109.5 . . ?
H269 C248 H270 109.5 . . ?
C245 C248 H271 109.5 . . ?
H269 C248 H271 109.5 . . ?
H270 C248 H271 109.5 . . ?
C250 C249 H272 109.5 . . ?
C250 C249 H273 109.5 . . ?
H272 C249 H273 109.5 . . ?
C250 C249 H274 109.5 . . ?
H272 C249 H274 109.5 . . ?
H273 C249 H274 109.5 . . ?
C251 C250 C243 109(2) . . ?
C251 C250 C252 107(2) . . ?
C243 C250 C252 104(2) . . ?
C251 C250 C249 103(2) . . ?
C243 C250 C249 120(2) . . ?
C252 C250 C249 113(2) . . ?
C250 C251 H275 109.5 . . ?
C250 C251 H276 109.5 . . ?
H275 C251 H276 109.5 . . ?
C250 C251 H277 109.5 . . ?
H275 C251 H277 109.5 . . ?
H276 C251 H277 109.5 . . ?
C250 C252 H278 109.5 . . ?
C250 C252 H279 109.5 . . ?
H278 C252 H279 109.5 . . ?
C250 C252 H280 109.5 . . ?
H278 C252 H280 109.5 . . ?
H279 C252 H280 109.5 . . ?
Cl8 C259 Cl9 110(2) . . ?
Cl8 C259 Cl7 110(2) . . ?
Cl9 C259 Cl7 104(2) . . ?
Cl8 C259 H281 110.8 . . ?
Cl9 C259 H281 110.8 . . ?
Cl7 C259 H281 110.8 . . ?
Cl11 C260 Cl10 125(3) . . ?
Cl11 C260 Cl12 123(4) . . ?
Cl10 C260 Cl12 99(3) . . ?
Cl11 C260 H282 102.2 . . ?
Cl10 C260 H282 102.2 . . ?
Cl12 C260 H282 102.2 . . ?
Cl13 C261 Cl14 113.8(19) . . ?
Cl13 C261 Cl15 110.2(19) . . ?
Cl14 C261 Cl15 109(2) . . ?
Cl13 C261 H283 107.9 . . ?
Cl14 C261 H283 107.9 . . ?
Cl15 C261 H283 107.9 . . ?
Cl20 C263 Cl21 123(3) . . ?
Cl20 C263 Cl19 111(2) . . ?
Cl21 C263 Cl19 104(3) . . ?
Cl20 C263 H284 105.8 . . ?
Cl21 C263 H284 105.8 . . ?
Cl19 C263 H284 105.8 . . ?
Cl24 C264 Cl22 96(2) . . ?
Cl24 C264 Cl23 103(2) . . ?
Cl22 C264 Cl23 115(2) . . ?
Cl24 C264 H285 113.5 . . ?
Cl22 C264 H285 113.5 . . ?
Cl23 C264 H285 113.5 . . ?
Cl1 C265 Cl25 117(3) . . ?
Cl1 C265 Cl26 94(2) . . ?
Cl25 C265 Cl26 97(2) . . ?
Cl1 C265 H286 115.1 . . ?
Cl25 C265 H286 115.1 . . ?
Cl26 C265 H286 115.1 . . ?
Cl27 C266 Cl28 108.8(18) . . ?
Cl27 C266 Cl29 108(2) . . ?
Cl28 C266 Cl29 106(2) . . ?
Cl27 C266 H287 111.2 . . ?
Cl28 C266 H287 111.2 . . ?
Cl29 C266 H287 111.2 . . ?

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
N1_a C1_a C2_a C125_a 178(2) . . . . ?
C20 C1 C2 C125 -9(3) . . . . ?
N1 C1 C2 C3 16(3) . . . . ?
C20 C1 C2 C3 -171(2) . . . . ?
C1 C2 C3 C4 -18(2) . . . . ?
C125 C2 C3 C4 -167(3) . . . . ?
C2 C3 C4 N1 15(3) . . . . ?
C2 C3 C4 C5 -177.2(19) . . . . ?
N1 C4 C5 C6 -20(4) . . . . ?
C3 C4 C5 C6 174(2) . . . . ?
N1 C4 C5 C21 170(2) . . . . ?
C3 C4 C5 C21 4(3) . . . . ?
C4 C5 C6 N2 24(4) . . . . ?
C21 C5 C6 N2 -165(2) . . . . ?
C4 C5 C6 C7 -167(2) . . . . ?
C21 C5 C6 C7 4(3) . . . . ?
N2 C6 C7 C8 -10(3) . . . . ?
C5 C6 C7 C8 178.6(19) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C10 167(2) . . . . ?
C7 C8 C9 N2 1(2) . . . . ?
C8 C9 C10 C11 -146(2) . . . . ?
N2 C9 C10 C11 17(4) . . . . ?
C8 C9 C10 C35 21(4) . . . . ?
N2 C9 C10 C35 -175(2) . . . . ?
C9 C10 C11 C12 176(3) . . . . ?
C35 C10 C11 C12 9(4) . . . . ?
C9 C10 C11 N3 -23(4) . . . . ?
C35 C10 C11 N3 170(2) . . . . ?
C10 C11 C12 C13 -174(2) . . . . ?
N3 C11 C12 C13 23(2) . . . . ?
C11 C12 C13 C14 -17(3) . . . . ?
C12 C13 C14 N3 5(3) . . . . ?
C12 C13 C14 C15 -157(2) . . . . ?
N3 C14 C15 C16 -2(4) . . . . ?
C13 C14 C15 C16 159(3) . . . . ?
N3 C14 C15 C49 168(2) . . . . ?
C13 C14 C15 C49 -31(3) . . . . ?
C49 C15 C16 C17 22(5) . . . . ?
C14 C15 C16 C17 -170(3) . . . . ?
C49 C15 C16 N4 -172(2) . . . . ?
C14 C15 C16 N4 -4(5) . . . . ?
C15 C16 C17 C18 167(3) . . . . ?
N4 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C17 C18 C19 C20 169(3) . . . . ?
C17 C18 C19 N4 -5(3) . . . . ?
C18 C19 C20 C1 -146(3) . . . . ?
N4 C19 C20 C1 27(3) . . . . ?
C18 C19 C20 C126 -5(5) . . . . ?
N4 C19 C20 C126 168(2) . . . . ?
N1 C1 C20 C19 -34(4) . . . . ?
C2 C1 C20 C19 156(2) . . . . ?
N1 C1 C20 C126 173(3) . . . . ?
C2 C1 C20 C126 2(3) . . . . ?
C3 C4 N1 C1 -6(3) . . . . ?
C5 C4 N1 C1 -172(2) . . . . ?
C3 C4 N1 Ni1 160.9(18) . . . . ?
C5 C4 N1 Ni1 -5(4) . . . . ?
C2 C1 N1 C4 -7(3) . . . . ?
C20 C1 N1 C4 -178(3) . . . . ?
C2 C1 N1 Ni1 -175.8(17) . . . . ?
C20 C1 N1 Ni1 13(4) . . . . ?
C5 C6 N2 C9 -179(2) . . . . ?
C7 C6 N2 C9 11(3) . . . . ?
C5 C6 N2 Ni1 -1(4) . . . . ?
C7 C6 N2 Ni1 -171.7(15) . . . . ?
C10 C9 N2 C6 -173(3) . . . . ?
C8 C9 N2 C6 -8(3) . . . . ?
C10 C9 N2 Ni1 9(4) . . . . ?
C8 C9 N2 Ni1 174.4(15) . . . . ?
C13 C14 N3 C11 10(3) . . . . ?
C15 C14 N3 C11 173(2) . . . . ?
C13 C14 N3 Ni1 -177.7(19) . . . . ?
C15 C14 N3 Ni1 -15(4) . . . . ?
C10 C11 N3 C14 176(2) . . . . ?
C12 C11 N3 C14 -21(3) . . . . ?
C10 C11 N3 Ni1 2(3) . . . . ?
C12 C11 N3 Ni1 165.9(17) . . . . ?
C15 C16 N4 C19 -171(3) . . . . ?
C17 C16 N4 C19 -2(3) . . . . ?
C15 C16 N4 Ni1 24(4) . . . . ?
C17 C16 N4 Ni1 -167.6(18) . . . . ?
C20 C19 N4 C16 -170(2) . . . . ?
C18 C19 N4 C16 4(3) . . . . ?
C20 C19 N4 Ni1 -6(3) . . . . ?
C18 C19 N4 Ni1 168.7(16) . . . . ?
N5 C63 C64 C65 0(3) . . . . ?
C82 C63 C64 C65 -173(2) . . . . ?
N5 C63 C64 C128 174(2) . . . . ?
C82 C63 C64 C128 1(3) . . . . ?
C128 C64 C65 C66 -161(5) . . . . ?
C63 C64 C65 C66 5(3) . . . . ?
C64 C65 C66 N5 -8(3) . . . . ?
C64 C65 C66 C67 -174(2) . . . . ?
N5 C66 C67 C83 -172(2) . . . . ?
C65 C66 C67 C83 -9(3) . . . . ?
N5 C66 C67 C68 -9(3) . . . . ?
C65 C66 C67 C68 154(2) . . . . ?
C83 C67 C68 C69 -11(3) . . . . ?
C66 C67 C68 C69 -175(2) . . . . ?
C83 C67 C68 N6 -167(2) . . . . ?
C66 C67 C68 N6 28(3) . . . . ?
N6 C68 C69 C70 -14(3) . . . . ?
C67 C68 C69 C70 -174(2) . . . . ?
C68 C69 C70 C71 10(3) . . . . ?
C69 C70 C71 C72 167(2) . . . . ?
C69 C70 C71 N6 -2(3) . . . . ?
N6 C71 C72 C73 2(4) . . . . ?
C70 C71 C72 C73 -165(2) . . . . ?
N6 C71 C72 C97 -169(2) . . . . ?
C70 C71 C72 C97 25(4) . . . . ?
C71 C72 C73 N7 -3(4) . . . . ?
C97 C72 C73 N7 168(2) . . . . ?
C71 C72 C73 C74 165(2) . . . . ?
C97 C72 C73 C74 -24(4) . . . . ?
N7 C73 C74 C75 11(3) . . . . ?
C72 C73 C74 C75 -161(2) . . . . ?
C73 C74 C75 C76 -13(3) . . . . ?
C74 C75 C76 N7 10(3) . . . . ?
C74 C75 C76 C77 -159(2) . . . . ?
N7 C76 C77 C78 6(5) . . . . ?
C75 C76 C77 C78 172(2) . . . . ?
N7 C76 C77 C111 -180(2) . . . . ?
C75 C76 C77 C111 -13(3) . . . . ?
C76 C77 C78 N8 -3(4) . . . . ?
C111 C77 C78 N8 -178(2) . . . . ?
C76 C77 C78 C79 -172(2) . . . . ?
C111 C77 C78 C79 14(4) . . . . ?
C77 C78 C79 C80 172(3) . . . . ?
N8 C78 C79 C80 2(3) . . . . ?
C78 C79 C80 C81 3(3) . . . . ?
C79 C80 C81 N8 -7(3) . . . . ?
C79 C80 C81 C82 173(2) . . . . ?
N5 C63 C82 C81 -17(4) . . . . ?
C64 C63 C82 C81 154(2) . . . . ?
N5 C63 C82 C127 -175(3) . . . . ?
C64 C63 C82 C127 -4(3) . . . . ?
N8 C81 C82 C63 18(3) . . . . ?
C80 C81 C82 C63 -162(2) . . . . ?
N8 C81 C82 C127 169(2) . . . . ?
C80 C81 C82 C127 -11(4) . . . . ?
C67 C66 N5 C63 172(2) . . . . ?
C65 C66 N5 C63 8(3) . . . . ?
C67 C66 N5 Ni2 -22(4) . . . . ?
C65 C66 N5 Ni2 173.2(15) . . . . ?
C82 C63 N5 C66 166(3) . . . . ?
C64 C63 N5 C66 -5(3) . . . . ?
C82 C63 N5 Ni2 0(4) . . . . ?
C64 C63 N5 Ni2 -171.9(15) . . . . ?
C72 C71 N6 C68 -174(3) . . . . ?
C70 C71 N6 C68 -6(3) . . . . ?
C72 C71 N6 Ni2 15(4) . . . . ?
C70 C71 N6 Ni2 -176.6(17) . . . . ?
C69 C68 N6 C71 13(3) . . . . ?
C67 C68 N6 C71 171(2) . . . . ?
C69 C68 N6 Ni2 -176.2(17) . . . . ?
C67 C68 N6 Ni2 -18(3) . . . . ?
C72 C73 N7 C76 167(3) . . . . ?
C74 C73 N7 C76 -4(3) . . . . ?
C72 C73 N7 Ni2 -11(4) . . . . ?
C74 C73 N7 Ni2 178.3(14) . . . . ?
C77 C76 N7 C73 164(3) . . . . ?
C75 C76 N7 C73 -4(3) . . . . ?
C77 C76 N7 Ni2 -18(4) . . . . ?
C75 C76 N7 Ni2 174.1(15) . . . . ?
C80 C81 N8 C78 8(3) . . . . ?
C82 C81 N8 C78 -172(2) . . . . ?
C80 C81 N8 Ni2 176.4(16) . . . . ?
C82 C81 N8 Ni2 -4(4) . . . . ?
C77 C78 N8 C81 -176(2) . . . . ?
C79 C78 N8 C81 -6(3) . . . . ?
C77 C78 N8 Ni2 15(4) . . . . ?
C79 C78 N8 Ni2 -175.6(15) . . . . ?
C1 C2 C125 C126 12(3) . . . . ?
C3 C2 C125 C126 161(3) . . . . ?
C1 C2 C125 S1 -173(2) . . . . ?
C3 C2 C125 S1 -24(6) . . . . ?
C2 C125 C126 C127 179(2) . . . . ?
S1 C125 C126 C127 3(3) . . . . ?
C2 C125 C126 C20 -12(3) . . . . ?
S1 C125 C126 C20 172.0(16) . . . . ?
C19 C20 C126 C127 25(5) . . . . ?
C1 C20 C126 C127 171(3) . . . . ?
C19 C20 C126 C125 -140(3) . . . . ?
C1 C20 C126 C125 6(2) . . . . ?
C125 C126 C127 C128 -1(3) . . . . ?
C20 C126 C127 C128 -166(3) . . . . ?
C125 C126 C127 C82 -173(3) . . . . ?
C20 C126 C127 C82 22(5) . . . . ?
C63 C82 C127 C128 6(3) . . . . ?
C81 C82 C127 C128 -148(3) . . . . ?
C63 C82 C127 C126 179(3) . . . . ?
C81 C82 C127 C126 24(5) . . . . ?
C126 C127 C128 C64 179(2) . . . . ?
C82 C127 C128 C64 -6(3) . . . . ?
C126 C127 C128 S1 -1(3) . . . . ?
C82 C127 C128 S1 173.9(15) . . . . ?
C65 C64 C128 C127 170(5) . . . . ?
C63 C64 C128 C127 3(3) . . . . ?
C65 C64 C128 S1 -10(7) . . . . ?
C63 C64 C128 S1 -176.4(19) . . . . ?
C2 C125 S1 C128 -177(3) . . . . ?
C126 C125 S1 C128 -3.0(19) . . . . ?
C127 C128 S1 C125 3(2) . . . . ?
C64 C128 S1 C125 -178(2) . . . . ?
C14 N3 Ni1 N2 -156(3) . . . . ?
C11 N3 Ni1 N2 15.6(19) . . . . ?
C14 N3 Ni1 N4 25(3) . . . . ?
C11 N3 Ni1 N4 -163.2(19) . . . . ?
C71 N6 Ni2 N5 161(2) . . . . ?
C68 N6 Ni2 N5 -7.2(19) . . . . ?
C71 N6 Ni2 N7 -22(2) . . . . ?
C68 N6 Ni2 N7 169.9(19) . . . . ?
C4 C5 C21 C22 43(3) . . . . ?
C6 C5 C21 C22 -126.1(19) . . . . ?
C4 C5 C21 C26 -129(2) . . . . ?
C6 C5 C21 C26 61(2) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C5 C21 C22 C23 -172.4(17) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C27 -175.7(15) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C27 C23 C24 C25 175.2(16) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 C31 179.9(17) . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C31 C25 C26 C21 -179.9(16) . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C5 C21 C26 C25 172.9(15) . . . . ?
C24 C23 C27 C28 133(3) . . . . ?
C22 C23 C27 C28 -52(3) . . . . ?
C24 C23 C27 C30 -103(3) . . . . ?
C22 C23 C27 C30 72(3) . . . . ?
C24 C23 C27 C29 3(2) . . . . ?
C22 C23 C27 C29 178.6(15) . . . . ?
C24 C25 C31 C34 107(2) . . . . ?
C26 C25 C31 C34 -73(2) . . . . ?
C24 C25 C31 C33 -16(2) . . . . ?
C26 C25 C31 C33 164.1(14) . . . . ?
C24 C25 C31 C32 -127.8(16) . . . . ?
C26 C25 C31 C32 52(2) . . . . ?
C9 C10 C35 C36 65(3) . . . . ?
C11 C10 C35 C36 -126(2) . . . . ?
C9 C10 C35 C40 -120(2) . . . . ?
C11 C10 C35 C40 48(3) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C10 C35 C36 C37 174.9(18) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C41 -179.2(18) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C41 C37 C38 C39 179.2(18) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C45 -180(2) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C45 C39 C40 C35 180(2) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C10 C35 C40 C39 -174.5(19) . . . . ?
C36 C37 C41 C42 -4(3) . . . . ?
C38 C37 C41 C42 176.5(16) . . . . ?
C36 C37 C41 C43 -133.1(18) . . . . ?
C38 C37 C41 C43 48(2) . . . . ?
C36 C37 C41 C44 116.5(17) . . . . ?
C38 C37 C41 C44 -63(2) . . . . ?
C40 C39 C45 C46 -15(3) . . . . ?
C38 C39 C45 C46 164(2) . . . . ?
C40 C39 C45 C48 123(2) . . . . ?
C38 C39 C45 C48 -57(3) . . . . ?
C40 C39 C45 C47 -132.1(19) . . . . ?
C38 C39 C45 C47 48(3) . . . . ?
C16 C15 C49 C50 104(3) . . . . ?
C14 C15 C49 C50 -66(2) . . . . ?
C16 C15 C49 C54 -71(3) . . . . ?
C14 C15 C49 C54 119.2(17) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C15 C49 C50 C51 -174.9(15) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C49 C50 C51 C55 -177.3(16) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C55 C51 C52 C53 177.3(16) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C59 -173.1(16) . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C59 C53 C54 C49 172.9(16) . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C15 C49 C54 C53 174.9(16) . . . . ?
C50 C51 C55 C57 19(3) . . . . ?
C52 C51 C55 C57 -158.0(19) . . . . ?
C50 C51 C55 C56 -103(2) . . . . ?
C52 C51 C55 C56 79(2) . . . . ?
C50 C51 C55 C58 136.5(16) . . . . ?
C52 C51 C55 C58 -41(2) . . . . ?
C54 C53 C59 C62 13(2) . . . . ?
C52 C53 C59 C62 -173.5(17) . . . . ?
C54 C53 C59 C61 149.9(17) . . . . ?
C52 C53 C59 C61 -37(2) . . . . ?
C54 C53 C59 C60 -92(2) . . . . ?
C52 C53 C59 C60 81(2) . . . . ?
C68 C67 C83 C84 -115(2) . . . . ?
C66 C67 C83 C84 47(3) . . . . ?
C68 C67 C83 C88 76(2) . . . . ?
C66 C67 C83 C88 -122(2) . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C67 C83 C84 C85 -168.6(17) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C83 C84 C85 C89 -177.9(19) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C89 C85 C86 C87 178.0(18) . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C85 C86 C87 C93 -179.6(18) . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C93 C87 C88 C83 179.6(16) . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C67 C83 C88 C87 169.4(16) . . . . ?
C86 C85 C89 C91 40(3) . . . . ?
C84 C85 C89 C91 -141.5(19) . . . . ?
C86 C85 C89 C90 159.5(18) . . . . ?
C84 C85 C89 C90 -23(3) . . . . ?
C86 C85 C89 C92 -74(2) . . . . ?
C84 C85 C89 C92 104.1(19) . . . . ?
C88 C87 C93 C95 -168.9(18) . . . . ?
C86 C87 C93 C95 11(3) . . . . ?
C88 C87 C93 C94 61(3) . . . . ?
C86 C87 C93 C94 -119(2) . . . . ?
C88 C87 C93 C96 -53(3) . . . . ?
C86 C87 C93 C96 126(2) . . . . ?
C71 C72 C97 C98 -66(3) . . . . ?
C73 C72 C97 C98 124(2) . . . . ?
C71 C72 C97 C102 117(2) . . . . ?
C73 C72 C97 C102 -53(3) . . . . ?
C102 C97 C98 C99 0.0 . . . . ?
C72 C97 C98 C99 -177.3(16) . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C97 C98 C99 C103 172.4(18) . . . . ?
C98 C99 C100 C101 0.0 . . . . ?
C103 C99 C100 C101 -172.5(17) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C99 C100 C101 C107 -174.9(16) . . . . ?
C100 C101 C102 C97 0.0 . . . . ?
C107 C101 C102 C97 174.9(16) . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
C72 C97 C102 C101 177.2(17) . . . . ?
C100 C99 C103 C105 -11(3) . . . . ?
C98 C99 C103 C105 176.5(17) . . . . ?
C100 C99 C103 C104 116.1(17) . . . . ?
C98 C99 C103 C104 -56(2) . . . . ?
C100 C99 C103 C106 -133.4(16) . . . . ?
C98 C99 C103 C106 54(2) . . . . ?
C100 C101 C107 C108 57(3) . . . . ?
C102 C101 C107 C108 -118(2) . . . . ?
C100 C101 C107 C109 -57(2) . . . . ?
C102 C101 C107 C109 128.2(17) . . . . ?
C100 C101 C107 C110 -168.7(17) . . . . ?
C102 C101 C107 C110 16(2) . . . . ?
C78 C77 C111 C112 -70(2) . . . . ?
C76 C77 C111 C112 115(2) . . . . ?
C78 C77 C111 C116 108(2) . . . . ?
C76 C77 C111 C116 -67(2) . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C77 C111 C112 C113 178.3(16) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C111 C112 C113 C117 -173.8(16) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C117 C113 C114 C115 174.0(16) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C113 C114 C115 C121 171.4(16) . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C121 C115 C116 C111 -171.9(15) . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C77 C111 C116 C115 -178.3(16) . . . . ?
C112 C113 C117 C119 112.9(18) . . . . ?
C114 C113 C117 C119 -61(2) . . . . ?
C112 C113 C117 C118 -120.4(18) . . . . ?
C114 C113 C117 C118 66(2) . . . . ?
C112 C113 C117 C120 -12(2) . . . . ?
C114 C113 C117 C120 174.0(13) . . . . ?
C114 C115 C121 C122 16(2) . . . . ?
C116 C115 C121 C122 -172.2(17) . . . . ?
C114 C115 C121 C123 -102(2) . . . . ?
C116 C115 C121 C123 69(2) . . . . ?
C114 C115 C121 C124 135.3(16) . . . . ?
C116 C115 C121 C124 -53(2) . . . . ?
N9 C129 C130 C131 11(3) . . . . ?
C148 C129 C130 C131 170(2) . . . . ?
N9 C129 C130 C253 -172.9(18) . . . . ?
C148 C129 C130 C253 -13(3) . . . . ?
C129 C130 C131 C132 -12(3) . . . . ?
C253 C130 C131 C132 175(4) . . . . ?
C130 C131 C132 C133 171(3) . . . . ?
C130 C131 C132 N9 10(3) . . . . ?
N9 C132 C133 C134 -2(4) . . . . ?
C131 C132 C133 C134 -162(3) . . . . ?
N9 C132 C133 C149 -175.9(17) . . . . ?
C131 C132 C133 C149 25(4) . . . . ?
C132 C133 C134 N10 4(4) . . . . ?
C149 C133 C134 N10 178.0(18) . . . . ?
C132 C133 C134 C135 148(3) . . . . ?
C149 C133 C134 C135 -38(4) . . . . ?
C133 C134 C135 C136 -157(3) . . . . ?
N10 C134 C135 C136 -9(3) . . . . ?
C134 C135 C136 C137 0(3) . . . . ?
C135 C136 C137 N10 10(4) . . . . ?
C135 C136 C137 C138 -176(3) . . . . ?
C136 C137 C138 C163 -4(4) . . . . ?
N10 C137 C138 C163 169(2) . . . . ?
C136 C137 C138 C139 171(3) . . . . ?
N10 C137 C138 C139 -15(4) . . . . ?
C163 C138 C139 C140 33(4) . . . . ?
C137 C138 C139 C140 -143(3) . . . . ?
C163 C138 C139 N11 -179(2) . . . . ?
C137 C138 C139 N11 5(4) . . . . ?
C138 C139 C140 C141 174(3) . . . . ?
N11 C139 C140 C141 21(3) . . . . ?
C139 C140 C141 C142 -25(3) . . . . ?
C140 C141 C142 C143 -171(3) . . . . ?
C140 C141 C142 N11 17(3) . . . . ?
N11 C142 C143 C177 -164(2) . . . . ?
C141 C142 C143 C177 26(4) . . . . ?
N11 C142 C143 C144 20(4) . . . . ?
C141 C142 C143 C144 -149(2) . . . . ?
C142 C143 C144 N12 -12(4) . . . . ?
C177 C143 C144 N12 172(2) . . . . ?
C142 C143 C144 C145 157(2) . . . . ?
C177 C143 C144 C145 -20(3) . . . . ?
N12 C144 C145 C146 -1(3) . . . . ?
C143 C144 C145 C146 -170(2) . . . . ?
C144 C145 C146 C147 0(2) . . . . ?
C145 C146 C147 N12 0(3) . . . . ?
C145 C146 C147 C148 -163(2) . . . . ?
N9 C129 C148 C147 -2(4) . . . . ?
C130 C129 C148 C147 -155(2) . . . . ?
N9 C129 C148 C254 168(2) . . . . ?
C130 C129 C148 C254 15(3) . . . . ?
N12 C147 C148 C129 -1(4) . . . . ?
C146 C147 C148 C129 161(2) . . . . ?
N12 C147 C148 C254 -168(2) . . . . ?
C146 C147 C148 C254 -6(4) . . . . ?
C148 C129 N9 C132 -156(3) . . . . ?
C130 C129 N9 C132 -3(2) . . . . ?
C148 C129 N9 Ni3 17(4) . . . . ?
C130 C129 N9 Ni3 169.9(14) . . . . ?
C133 C132 N9 C129 -169(2) . . . . ?
C131 C132 N9 C129 -3(2) . . . . ?
C133 C132 N9 Ni3 19(3) . . . . ?
C131 C132 N9 Ni3 -175.1(14) . . . . ?
C136 C137 N10 C134 -15(3) . . . . ?
C138 C137 N10 C134 171(2) . . . . ?
C136 C137 N10 Ni3 173.1(19) . . . . ?
C138 C137 N10 Ni3 -1(4) . . . . ?
C133 C134 N10 C137 166(2) . . . . ?
C135 C134 N10 C137 14(2) . . . . ?
C133 C134 N10 Ni3 -22(3) . . . . ?
C135 C134 N10 Ni3 -173.9(17) . . . . ?
C143 C142 N11 C139 -174(3) . . . . ?
C141 C142 N11 C139 -4(3) . . . . ?
C143 C142 N11 Ni3 -1(4) . . . . ?
C141 C142 N11 Ni3 170.3(17) . . . . ?
C138 C139 N11 C142 -166(2) . . . . ?
C140 C139 N11 C142 -10(3) . . . . ?
C138 C139 N11 Ni3 21(3) . . . . ?
C140 C139 N11 Ni3 176.4(17) . . . . ?
C143 C144 N12 C147 171(2) . . . . ?
C145 C144 N12 C147 1(3) . . . . ?
C143 C144 N12 Ni3 -15(3) . . . . ?
C145 C144 N12 Ni3 175.6(15) . . . . ?
C148 C147 N12 C144 163(2) . . . . ?
C146 C147 N12 C144 -1(3) . . . . ?
C148 C147 N12 Ni3 -11(3) . . . . ?
C146 C147 N12 Ni3 -175.3(15) . . . . ?
N13 C191 C192 C193 -3(3) . . . . ?
C210 C191 C192 C193 171(2) . . . . ?
N13 C191 C192 C256 -176(2) . . . . ?
C210 C191 C192 C256 -2(3) . . . . ?
C191 C192 C193 C194 6(3) . . . . ?
C256 C192 C193 C194 177(3) . . . . ?
C192 C193 C194 C195 176(3) . . . . ?
C192 C193 C194 N13 -7(3) . . . . ?
C193 C194 C195 C196 173(2) . . . . ?
N13 C194 C195 C196 -3(4) . . . . ?
C193 C194 C195 C211 6(4) . . . . ?
N13 C194 C195 C211 -169.8(18) . . . . ?
C194 C195 C196 N14 2(4) . . . . ?
C211 C195 C196 N14 170(2) . . . . ?
C194 C195 C196 C197 159(2) . . . . ?
C211 C195 C196 C197 -34(3) . . . . ?
N14 C196 C197 C198 -3(3) . . . . ?
C195 C196 C197 C198 -162(2) . . . . ?
C196 C197 C198 C199 1(3) . . . . ?
C197 C198 C199 N14 1(3) . . . . ?
C197 C198 C199 C200 -171(2) . . . . ?
N14 C199 C200 C201 -9(4) . . . . ?
C198 C199 C200 C201 162(2) . . . . ?
N14 C199 C200 C225 180(2) . . . . ?
C198 C199 C200 C225 -9(4) . . . . ?
C199 C200 C201 C202 -154(2) . . . . ?
C225 C200 C201 C202 17(4) . . . . ?
C199 C200 C201 N15 12(4) . . . . ?
C225 C200 C201 N15 -177.0(18) . . . . ?
C200 C201 C202 C203 172(2) . . . . ?
N15 C201 C202 C203 5(2) . . . . ?
C201 C202 C203 C204 -5(3) . . . . ?
C202 C203 C204 C205 175(2) . . . . ?
C202 C203 C204 N15 3(3) . . . . ?
N15 C204 C205 C239 -178(2) . . . . ?
C203 C204 C205 C239 11(4) . . . . ?
N15 C204 C205 C206 12(3) . . . . ?
C203 C204 C205 C206 -159(2) . . . . ?
C239 C205 C206 N16 179(2) . . . . ?
C204 C205 C206 N16 -11(3) . . . . ?
C239 C205 C206 C207 -1(3) . . . . ?
C204 C205 C206 C207 170(2) . . . . ?
N16 C206 C207 C208 4(3) . . . . ?
C205 C206 C207 C208 -177(2) . . . . ?
C206 C207 C208 C209 -5(2) . . . . ?
C207 C208 C209 C210 -166(2) . . . . ?
C207 C208 C209 N16 4(2) . . . . ?
N16 C209 C210 C255 -164(3) . . . . ?
C208 C209 C210 C255 4(5) . . . . ?
N16 C209 C210 C191 -9(4) . . . . ?
C208 C209 C210 C191 159(2) . . . . ?
C192 C191 C210 C209 -156(2) . . . . ?
N13 C191 C210 C209 16(4) . . . . ?
C192 C191 C210 C255 8(3) . . . . ?
N13 C191 C210 C255 180(3) . . . . ?
C192 C191 N13 C194 -2(3) . . . . ?
C210 C191 N13 C194 -173(3) . . . . ?
C192 C191 N13 Ni4 163.4(18) . . . . ?
C210 C191 N13 Ni4 -8(4) . . . . ?
C195 C194 N13 C191 -178(2) . . . . ?
C193 C194 N13 C191 6(3) . . . . ?
C195 C194 N13 Ni4 18(3) . . . . ?
C193 C194 N13 Ni4 -158.3(17) . . . . ?
C195 C196 N14 C199 163(2) . . . . ?
C197 C196 N14 C199 4(3) . . . . ?
C195 C196 N14 Ni4 -17(3) . . . . ?
C197 C196 N14 Ni4 -175.1(16) . . . . ?
C200 C199 N14 C196 169(2) . . . . ?
C198 C199 N14 C196 -3(3) . . . . ?
C200 C199 N14 Ni4 -12(3) . . . . ?
C198 C199 N14 Ni4 176.0(15) . . . . ?
C205 C204 N15 C201 -172(2) . . . . ?
C203 C204 N15 C201 0(2) . . . . ?
C205 C204 N15 Ni4 10(4) . . . . ?
C203 C204 N15 Ni4 -178.2(15) . . . . ?
C200 C201 N15 C204 -171(2) . . . . ?
C202 C201 N15 C204 -3(2) . . . . ?
C200 C201 N15 Ni4 8(3) . . . . ?
C202 C201 N15 Ni4 175.2(15) . . . . ?
C207 C206 N16 C209 -1(2) . . . . ?
C205 C206 N16 C209 179.4(19) . . . . ?
C207 C206 N16 Ni4 169.1(13) . . . . ?
C205 C206 N16 Ni4 -10(3) . . . . ?
C210 C209 N16 C206 167(2) . . . . ?
C208 C209 N16 C206 -2(2) . . . . ?
C210 C209 N16 Ni4 -3(3) . . . . ?
C208 C209 N16 Ni4 -171.8(14) . . . . ?
C131 C130 C253 C254 -179(5) . . . . ?
C129 C130 C253 C254 7(3) . . . . ?
C131 C130 C253 S2 -8(7) . . . . ?
C129 C130 C253 S2 179.4(19) . . . . ?
C130 C253 C254 C255 179(2) . . . . ?
S2 C253 C254 C255 5(3) . . . . ?
C130 C253 C254 C148 0(3) . . . . ?
S2 C253 C254 C148 -172.8(16) . . . . ?
C129 C148 C254 C253 -9(3) . . . . ?
C147 C148 C254 C253 158(3) . . . . ?
C129 C148 C254 C255 174(3) . . . . ?
C147 C148 C254 C255 -19(5) . . . . ?
C209 C210 C255 C256 145(3) . . . . ?
C191 C210 C255 C256 -11(3) . . . . ?
C209 C210 C255 C254 -25(6) . . . . ?
C191 C210 C255 C254 179(3) . . . . ?
C253 C254 C255 C210 167(3) . . . . ?
C148 C254 C255 C210 -15(6) . . . . ?
C253 C254 C255 C256 -3(3) . . . . ?
C148 C254 C255 C256 174(3) . . . . ?
C210 C255 C256 C192 9(3) . . . . ?
C254 C255 C256 C192 -177.9(19) . . . . ?
C210 C255 C256 S2 -173(2) . . . . ?
C254 C255 C256 S2 0(3) . . . . ?
C191 C192 C256 C255 -4(3) . . . . ?
C193 C192 C256 C255 -174(3) . . . . ?
C191 C192 C256 S2 179(3) . . . . ?
C193 C192 C256 S2 9(6) . . . . ?
C255 C256 S2 C253 2(2) . . . . ?
C192 C256 S2 C253 179(4) . . . . ?
C254 C253 S2 C256 -5(2) . . . . ?
C130 C253 S2 C256 -176(2) . . . . ?
C129 N9 Ni3 N10 162.0(18) . . . . ?
C132 N9 Ni3 N10 -27(2) . . . . ?
C129 N9 Ni3 N12 -20.3(18) . . . . ?
C132 N9 Ni3 N12 151.0(19) . . . . ?
C137 N10 Ni3 N9 -163(2) . . . . ?
C134 N10 Ni3 N9 27(2) . . . . ?
C137 N10 Ni3 N11 19(2) . . . . ?
C134 N10 Ni3 N11 -152(2) . . . . ?
C191 N13 Ni4 N14 176(2) . . . . ?
C194 N13 Ni4 N14 -23(2) . . . . ?
C191 N13 Ni4 N16 -4(2) . . . . ?
C194 N13 Ni4 N16 157(2) . . . . ?
C204 N15 Ni4 N14 157(2) . . . . ?
C201 N15 Ni4 N14 -20.8(18) . . . . ?
C204 N15 Ni4 N16 -23(2) . . . . ?
C201 N15 Ni4 N16 159.3(17) . . . . ?
C134 C133 C149 C150 128(2) . . . . ?
C132 C133 C149 C150 -57(2) . . . . ?
C134 C133 C149 C154 -57(2) . . . . ?
C132 C133 C149 C154 117.7(18) . . . . ?
C154 C149 C150 C151 0.0 . . . . ?
C133 C149 C150 C151 174.9(16) . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C149 C150 C151 C155 -179.0(16) . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C155 C151 C152 C153 179.0(16) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C151 C152 C153 C159 174.0(17) . . . . ?
C152 C153 C154 C149 0.0 . . . . ?
C159 C153 C154 C149 -173.9(17) . . . . ?
C150 C149 C154 C153 0.0 . . . . ?
C133 C149 C154 C153 -175.2(15) . . . . ?
C152 C151 C155 C158 118.5(19) . . . . ?
C150 C151 C155 C158 -62(2) . . . . ?
C152 C151 C155 C157 -15(2) . . . . ?
C150 C151 C155 C157 164.3(15) . . . . ?
C152 C151 C155 C156 -123.0(18) . . . . ?
C150 C151 C155 C156 56(2) . . . . ?
C152 C153 C159 C161 141.8(19) . . . . ?
C154 C153 C159 C161 -44(3) . . . . ?
C152 C153 C159 C160 8(3) . . . . ?
C154 C153 C159 C160 -178.3(19) . . . . ?
C152 C153 C159 C162 -110.6(19) . . . . ?
C154 C153 C159 C162 63(2) . . . . ?
C139 C138 C163 C164 122(2) . . . . ?
C137 C138 C163 C164 -62(3) . . . . ?
C139 C138 C163 C168 -61(3) . . . . ?
C137 C138 C163 C168 115(2) . . . . ?
C138 C163 C164 C165 176.9(19) . . . . ?
C168 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C163 C164 C165 C169 179(2) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C169 C165 C166 C167 -179(2) . . . . ?
C165 C166 C167 C168 0.0 . . . . ?
C165 C166 C167 C173 -177.3(18) . . . . ?
C166 C167 C168 C163 0.0 . . . . ?
C173 C167 C168 C163 177.6(16) . . . . ?
C138 C163 C168 C167 -177(2) . . . . ?
C164 C163 C168 C167 0.0 . . . . ?
C164 C165 C169 C172 118(2) . . . . ?
C166 C165 C169 C172 -63(3) . . . . ?
C164 C165 C169 C170 -7(3) . . . . ?
C166 C165 C169 C170 172(2) . . . . ?
C164 C165 C169 C171 -122(2) . . . . ?
C166 C165 C169 C171 57(3) . . . . ?
C166 C167 C173 C174 -65(2) . . . . ?
C168 C167 C173 C174 117.8(18) . . . . ?
C166 C167 C173 C175 61(3) . . . . ?
C168 C167 C173 C175 -117(2) . . . . ?
C166 C167 C173 C176 168.9(19) . . . . ?
C168 C167 C173 C176 -9(3) . . . . ?
C142 C143 C177 C178 -101(3) . . . . ?
C144 C143 C177 C178 75(2) . . . . ?
C142 C143 C177 C182 68(3) . . . . ?
C144 C143 C177 C182 -116.4(18) . . . . ?
C182 C177 C178 C179 0.0 . . . . ?
C143 C177 C178 C179 167.7(18) . . . . ?
C177 C178 C179 C180 0.0 . . . . ?
C177 C178 C179 C183 -179.9(19) . . . . ?
C178 C179 C180 C181 0.0 . . . . ?
C183 C179 C180 C181 179.9(19) . . . . ?
C179 C180 C181 C182 0.0 . . . . ?
C179 C180 C181 C187 173(2) . . . . ?
C180 C181 C182 C177 0.0 . . . . ?
C187 C181 C182 C177 -173(2) . . . . ?
C178 C177 C182 C181 0.0 . . . . ?
C143 C177 C182 C181 -169.0(17) . . . . ?
C178 C179 C183 C186 98(3) . . . . ?
C180 C179 C183 C186 -82(3) . . . . ?
C178 C179 C183 C184 -42(3) . . . . ?
C180 C179 C183 C184 138(2) . . . . ?
C178 C179 C183 C185 -142(2) . . . . ?
C180 C179 C183 C185 38(3) . . . . ?
C180 C181 C187 C190 175(2) . . . . ?
C182 C181 C187 C190 -12(4) . . . . ?
C180 C181 C187 C189 55(3) . . . . ?
C182 C181 C187 C189 -131.7(18) . . . . ?
C180 C181 C187 C188 -66(3) . . . . ?
C182 C181 C187 C188 108(2) . . . . ?
C194 C195 C211 C212 -60(2) . . . . ?
C196 C195 C211 C212 132.0(17) . . . . ?
C194 C195 C211 C216 123(2) . . . . ?
C196 C195 C211 C216 -46(2) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
C195 C211 C212 C213 -177.7(15) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C211 C212 C213 C217 -178.4(16) . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C217 C213 C214 C215 178.4(16) . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C213 C214 C215 C221 -179.1(15) . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C221 C215 C216 C211 179.0(16) . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
C195 C211 C216 C215 177.6(15) . . . . ?
C212 C213 C217 C220 -99.8(19) . . . . ?
C214 C213 C217 C220 82(2) . . . . ?
C212 C213 C217 C218 17(3) . . . . ?
C214 C213 C217 C218 -161.5(16) . . . . ?
C212 C213 C217 C219 135.7(16) . . . . ?
C214 C213 C217 C219 -43(2) . . . . ?
C216 C215 C221 C223 -175.5(17) . . . . ?
C214 C215 C221 C223 4(3) . . . . ?
C216 C215 C221 C224 60(2) . . . . ?
C214 C215 C221 C224 -120.9(19) . . . . ?
C216 C215 C221 C222 -57(2) . . . . ?
C214 C215 C221 C222 122.4(17) . . . . ?
C201 C200 C225 C226 -119(2) . . . . ?
C199 C200 C225 C226 53(3) . . . . ?
C201 C200 C225 C230 69(2) . . . . ?
C199 C200 C225 C230 -119(2) . . . . ?
C230 C225 C226 C227 0.0 . . . . ?
C200 C225 C226 C227 -171.7(17) . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C225 C226 C227 C231 178.9(18) . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C231 C227 C228 C229 -178.8(19) . . . . ?
C227 C228 C229 C230 0.0 . . . . ?
C227 C228 C229 C235 -171(2) . . . . ?
C228 C229 C230 C225 0.0 . . . . ?
C235 C229 C230 C225 170(2) . . . . ?
C226 C225 C230 C229 0.0 . . . . ?
C200 C225 C230 C229 172.5(16) . . . . ?
C226 C227 C231 C233 -54(2) . . . . ?
C228 C227 C231 C233 125(2) . . . . ?
C226 C227 C231 C232 65(2) . . . . ?
C228 C227 C231 C232 -116.5(19) . . . . ?
C226 C227 C231 C234 179.8(15) . . . . ?
C228 C227 C231 C234 -1(3) . . . . ?
C228 C229 C235 C237 46(4) . . . . ?
C230 C229 C235 C237 -124(3) . . . . ?
C228 C229 C235 C238 176.1(18) . . . . ?
C230 C229 C235 C238 5(3) . . . . ?
C228 C229 C235 C236 -77(2) . . . . ?
C230 C229 C235 C236 112(2) . . . . ?
C204 C205 C239 C240 -109(2) . . . . ?
C206 C205 C239 C240 61(2) . . . . ?
C204 C205 C239 C244 69(2) . . . . ?
C206 C205 C239 C244 -120.9(18) . . . . ?
C205 C239 C240 C241 177.8(18) . . . . ?
C244 C239 C240 C241 0.0 . . . . ?
C239 C240 C241 C242 0.0 . . . . ?
C239 C240 C241 C245 -174.4(18) . . . . ?
C240 C241 C242 C243 0.0 . . . . ?
C245 C241 C242 C243 174.8(16) . . . . ?
C241 C242 C243 C244 0.0 . . . . ?
C241 C242 C243 C250 179.1(19) . . . . ?
C242 C243 C244 C239 0.0 . . . . ?
C250 C243 C244 C239 -179.1(19) . . . . ?
C205 C239 C244 C243 -177.9(17) . . . . ?
C240 C239 C244 C243 0.0 . . . . ?
C240 C241 C245 C246 1(3) . . . . ?
C242 C241 C245 C246 -173.5(17) . . . . ?
C240 C241 C245 C247 -114(2) . . . . ?
C242 C241 C245 C247 71(2) . . . . ?
C240 C241 C245 C248 127.2(17) . . . . ?
C242 C241 C245 C248 -47(2) . . . . ?
C244 C243 C250 C251 48(3) . . . . ?
C242 C243 C250 C251 -131.6(19) . . . . ?
C244 C243 C250 C252 -67(2) . . . . ?
C242 C243 C250 C252 114.2(19) . . . . ?
C244 C243 C250 C249 166(2) . . . . ?
C242 C243 C250 C249 -13(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554
C265 H286 Cl14 1.00 2.71 3.60(4) 148.5 1_554

_refine_diff_density_max         1.803
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.120

_shelxl_version_number           2014-3



