# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_082911a_shan
_database_code_depnum_ccdc_archive 'CCDC 1059344'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_audit_creation_date             2011-10-07
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C180 H180 N24 Ni4 S12, 8(Cl O4), 0.5(C2 H3 N), 0.75(C H2 Cl2)'
_chemical_formula_sum            'C181.75 H183 Cl9.50 N24.50 Ni4 O32 S12'
_chemical_formula_weight         4178.86
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'

_cell_length_a                   26.2992(4)
_cell_length_b                   26.2992(4)
_cell_length_c                   19.8472(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     11888.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12690
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.5300
_cell_measurement_theta_min      3.3582
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             4333
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28760
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.36
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                15399
_reflns_number_total             18122
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(14)
_absolute_chemical_configuration rmad
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1614
_refine_ls_number_reflns         18122
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1098P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.000 0.000 0.450 96 41 ' '
2 0.207 0.543 -0.010 3173 805 ' '
3 0.667 0.333 0.948 93 49 ' '
_platon_squeeze_details          
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.75899(3) 0.82840(3) 0.54053(5) 0.03079(18) Uani 1 1 d . . .
Ni2 Ni 1.0000 1.0000 0.13825(7) 0.0314(3) Uani 1 3 d S . .
Ni3 Ni 0.49944(3) 0.40871(3) 1.05110(4) 0.02898(18) Uani 1 1 d . . .
Ni4 Ni 0.6667 0.3333 0.65177(7) 0.0296(3) Uani 1 3 d S . .
S1 S 0.86266(8) 0.98833(6) 0.66703(9) 0.0550(4) Uani 1 1 d . . .
S2 S 0.87671(6) 1.11210(6) 0.52497(10) 0.0502(4) Uani 1 1 d . . .
S3 S 0.76427(7) 0.89797(7) 0.33306(9) 0.0498(4) Uani 1 1 d . . .
S4 S 0.85899(7) 0.83574(6) 0.23508(8) 0.0461(3) Uani 1 1 d . . .
S5 S 0.66020(6) 0.46459(7) 1.17668(8) 0.0458(3) Uani 1 1 d . . .
S6 S 0.43046(6) 0.21527(6) 1.03334(9) 0.0471(3) Uani 1 1 d . . .
S7 S 0.57131(8) 0.47408(7) 0.84445(8) 0.0510(4) Uani 1 1 d . . .
S8 S 0.50396(6) 0.31790(7) 0.74388(8) 0.0472(3) Uani 1 1 d . . .
N1 N 0.75198(19) 0.81530(19) 0.6495(3) 0.0380(10) Uani 1 1 d . . .
N2 N 0.80610(18) 0.9140(2) 0.5747(3) 0.0403(11) Uani 1 1 d . . .
N3 N 0.72637(18) 0.74056(18) 0.5001(2) 0.0327(9) Uani 1 1 d . . .
N4 N 0.83350(19) 0.81912(19) 0.5508(3) 0.0373(10) Uani 1 1 d . . .
N5 N 0.69004(19) 0.84938(19) 0.5143(3) 0.0378(10) Uani 1 1 d . . .
N6 N 0.77976(18) 0.85482(18) 0.4406(2) 0.0345(9) Uani 1 1 d . . .
N7 N 0.92965(19) 0.9408(2) 0.1970(2) 0.0375(10) Uani 1 1 d . . .
N8 N 0.9800(2) 0.9161(2) 0.0922(2) 0.0360(9) Uani 1 1 d . . .
N9 N 0.48742(19) 0.40286(19) 1.1590(2) 0.0340(9) Uani 1 1 d . . .
N10 N 0.58552(17) 0.44588(19) 1.0846(2) 0.0325(9) Uani 1 1 d . . .
N11 N 0.41077(18) 0.3553(2) 1.0099(2) 0.0346(9) Uani 1 1 d . . .
N12 N 0.48825(18) 0.32508(19) 1.0597(2) 0.0355(9) Uani 1 1 d . . .
N13 N 0.52165(19) 0.49895(19) 1.0258(2) 0.0352(9) Uani 1 1 d . . .
N14 N 0.52542(18) 0.41510(18) 0.9514(2) 0.0306(8) Uani 1 1 d . . .
N15 N 0.6076(2) 0.3452(2) 0.7098(2) 0.0369(10) Uani 1 1 d . . .
N16 N 0.73029(19) 0.31182(19) 0.6049(2) 0.0343(9) Uani 1 1 d . . .
C1 C 0.7534(4) 0.6708(4) 0.6774(5) 0.067(2) Uani 1 1 d . . .
H1A H 0.7598 0.6518 0.7163 0.100 Uiso 1 1 calc R . .
H1B H 0.7804 0.7133 0.6797 0.100 Uiso 1 1 calc R . .
H1C H 0.7605 0.6553 0.6358 0.100 Uiso 1 1 calc R . .
C2 C 0.6518(4) 0.6022(3) 0.6367(4) 0.0609(18) Uani 1 1 d . . .
H2A H 0.6680 0.6062 0.5912 0.091 Uiso 1 1 calc R . .
H2B H 0.6120 0.5965 0.6337 0.091 Uiso 1 1 calc R . .
H2C H 0.6502 0.5682 0.6590 0.091 Uiso 1 1 calc R . .
C3 C 0.6915(3) 0.6587(3) 0.6780(4) 0.0523(15) Uani 1 1 d . . .
C4 C 0.7046(5) 0.7069(3) 0.7930(4) 0.083(3) Uani 1 1 d . . .
H4A H 0.6835 0.7100 0.8327 0.099 Uiso 1 1 calc R . .
H4B H 0.7341 0.6968 0.8089 0.099 Uiso 1 1 calc R . .
C5 C 0.6607(4) 0.6588(3) 0.7450(4) 0.067(2) Uani 1 1 d . . .
H5 H 0.6363 0.6193 0.7661 0.080 Uiso 1 1 calc R . .
C6 C 0.6258(3) 0.6818(3) 0.7045(4) 0.0609(18) Uani 1 1 d . . .
H6A H 0.5895 0.6506 0.6832 0.073 Uiso 1 1 calc R . .
H6B H 0.6185 0.7101 0.7293 0.073 Uiso 1 1 calc R . .
C7 C 0.6793(3) 0.7101(3) 0.6574(3) 0.0445(13) Uani 1 1 d . . .
H7 H 0.6701 0.7111 0.6087 0.053 Uiso 1 1 calc R . .
C8 C 0.7239(3) 0.7660(3) 0.6854(3) 0.0454(13) Uani 1 1 d . . .
C9 C 0.7347(4) 0.7649(3) 0.7555(3) 0.0608(19) Uani 1 1 d . . .
C10 C 0.7740(5) 0.8176(4) 0.7878(4) 0.079(3) Uani 1 1 d . . .
H10 H 0.7817 0.8179 0.8346 0.095 Uiso 1 1 calc R . .
C11 C 0.8011(4) 0.8688(3) 0.7511(4) 0.068(2) Uani 1 1 d . . .
H11 H 0.8274 0.9052 0.7720 0.081 Uiso 1 1 calc R . .
C12 C 0.7889(3) 0.8655(3) 0.6822(3) 0.0452(13) Uani 1 1 d . . .
C13 C 0.8164(3) 0.9182(2) 0.6374(3) 0.0417(13) Uani 1 1 d . . .
C14 C 0.8358(2) 0.9676(2) 0.5429(3) 0.0406(12) Uani 1 1 d . . .
H14 H 0.8336 0.9723 0.4958 0.049 Uiso 1 1 calc R . .
C15 C 0.8687(2) 1.0135(2) 0.5853(4) 0.0462(14) Uani 1 1 d . . .
C16 C 0.9062(3) 1.0754(2) 0.5685(3) 0.0436(13) Uani 1 1 d . . .
C17 C 0.9640(3) 1.1116(2) 0.5760(3) 0.0429(12) Uani 1 1 d . . .
H17 H 0.9884 1.0996 0.5977 0.051 Uiso 1 1 calc R . .
C18 C 0.6253(4) 0.7319(3) 0.3545(4) 0.067(2) Uani 1 1 d . . .
H18A H 0.6031 0.7114 0.3141 0.100 Uiso 1 1 calc R . .
H18B H 0.6616 0.7303 0.3565 0.100 Uiso 1 1 calc R . .
H18C H 0.6348 0.7730 0.3528 0.100 Uiso 1 1 calc R . .
C19 C 0.5880(3) 0.7023(3) 0.4176(4) 0.0512(15) Uani 1 1 d . . .
C20 C 0.5407(3) 0.7189(4) 0.4274(5) 0.072(2) Uani 1 1 d . . .
H20A H 0.5590 0.7617 0.4303 0.108 Uiso 1 1 calc R . .
H20B H 0.5190 0.7011 0.4690 0.108 Uiso 1 1 calc R . .
H20C H 0.5136 0.7046 0.3890 0.108 Uiso 1 1 calc R . .
C21 C 0.6059(3) 0.6157(3) 0.4025(4) 0.0532(15) Uani 1 1 d . . .
H21A H 0.5911 0.5745 0.4163 0.064 Uiso 1 1 calc R . .
H21B H 0.6091 0.6176 0.3527 0.064 Uiso 1 1 calc R . .
C22 C 0.5626(3) 0.6351(3) 0.4250(4) 0.0555(16) Uani 1 1 d . . .
H22 H 0.5215 0.6101 0.4082 0.067 Uiso 1 1 calc R . .
C23 C 0.5687(3) 0.6441(3) 0.5028(4) 0.0535(16) Uani 1 1 d . . .
H23A H 0.5805 0.6185 0.5266 0.064 Uiso 1 1 calc R . .
H23B H 0.5347 0.6436 0.5249 0.064 Uiso 1 1 calc R . .
C24 C 0.6218(2) 0.7084(2) 0.4856(3) 0.0420(12) Uani 1 1 d . . .
H24 H 0.6272 0.7407 0.5166 0.050 Uiso 1 1 calc R . .
C25 C 0.6736(2) 0.7024(2) 0.4739(3) 0.0368(11) Uani 1 1 d . . .
C26 C 0.6660(3) 0.6542(2) 0.4328(3) 0.0410(12) Uani 1 1 d . . .
C27 C 0.7124(3) 0.6460(2) 0.4219(3) 0.0420(12) Uani 1 1 d . . .
H27 H 0.7082 0.6147 0.3941 0.050 Uiso 1 1 calc R . .
C28 C 0.7662(3) 0.6838(2) 0.4516(3) 0.0431(13) Uani 1 1 d . . .
H28 H 0.7989 0.6783 0.4452 0.052 Uiso 1 1 calc R . .
C29 C 0.7712(2) 0.7296(2) 0.4908(3) 0.0353(11) Uani 1 1 d . . .
C30 C 0.8275(2) 0.7723(2) 0.5222(3) 0.0372(11) Uani 1 1 d . . .
C31 C 0.6732(5) 0.9225(5) 0.6741(7) 0.106(4) Uani 1 1 d . . .
H31A H 0.6544 0.9466 0.6710 0.159 Uiso 1 1 calc R . .
H31B H 0.6999 0.9313 0.6358 0.159 Uiso 1 1 calc R . .
H31C H 0.6954 0.9314 0.7163 0.159 Uiso 1 1 calc R . .
C32 C 0.6226(6) 0.8327(6) 0.7448(6) 0.102(3) Uani 1 1 d . . .
H32A H 0.6614 0.8400 0.7587 0.153 Uiso 1 1 calc R . .
H32B H 0.5949 0.7904 0.7447 0.153 Uiso 1 1 calc R . .
H32C H 0.6090 0.8520 0.7765 0.153 Uiso 1 1 calc R . .
C33 C 0.6265(4) 0.8579(4) 0.6727(4) 0.070(2) Uani 1 1 d . . .
C34 C 0.5719(5) 0.8769(5) 0.5810(6) 0.093(3) Uani 1 1 d . . .
H34A H 0.5855 0.9181 0.5941 0.112 Uiso 1 1 calc R . .
H34B H 0.5328 0.8609 0.5597 0.112 Uiso 1 1 calc R . .
C35 C 0.5667(4) 0.8410(4) 0.6440(5) 0.080(3) Uani 1 1 d . . .
H35 H 0.5368 0.8374 0.6777 0.096 Uiso 1 1 calc R . .
C36 C 0.5623(3) 0.7840(4) 0.6229(5) 0.067(2) Uani 1 1 d . . .
H36A H 0.5424 0.7688 0.5790 0.081 Uiso 1 1 calc R . .
H36B H 0.5460 0.7530 0.6579 0.081 Uiso 1 1 calc R . .
C37 C 0.6300(3) 0.8177(3) 0.6188(4) 0.0499(15) Uani 1 1 d . . .
H37 H 0.6501 0.7955 0.6324 0.060 Uiso 1 1 calc R . .
C38 C 0.6477(2) 0.8486(3) 0.5518(4) 0.0447(13) Uani 1 1 d . . .
C39 C 0.6153(4) 0.8756(4) 0.5297(5) 0.070(2) Uani 1 1 d . . .
C40 C 0.6268(4) 0.9018(4) 0.4699(6) 0.085(3) Uani 1 1 d . . .
H40 H 0.6060 0.9205 0.4549 0.102 Uiso 1 1 calc R . .
C41 C 0.6704(3) 0.9014(4) 0.4289(5) 0.070(2) Uani 1 1 d . . .
H41 H 0.6788 0.9188 0.3854 0.084 Uiso 1 1 calc R . .
C42 C 0.7003(3) 0.8754(3) 0.4533(4) 0.0508(15) Uani 1 1 d . . .
C43 C 0.7470(2) 0.8749(2) 0.4150(3) 0.0413(13) Uani 1 1 d . . .
C44 C 0.8202(2) 0.8585(2) 0.3953(3) 0.0370(11) Uani 1 1 d . . .
H44 H 0.8472 0.8456 0.4058 0.044 Uiso 1 1 calc R . .
C45 C 0.8201(2) 0.8815(2) 0.3348(3) 0.0379(12) Uani 1 1 d . . .
C46 C 0.8584(3) 0.8926(2) 0.2771(3) 0.0417(12) Uani 1 1 d . . .
C47 C 0.8989(3) 0.9449(3) 0.2498(3) 0.0431(12) Uani 1 1 d . . .
H47 H 0.9052 0.9815 0.2663 0.052 Uiso 1 1 calc R . .
C48 C 0.9134(2) 0.8852(2) 0.1838(3) 0.0370(11) Uani 1 1 d . . .
C49 C 0.9395(2) 0.8694(2) 0.1295(3) 0.0380(11) Uani 1 1 d . . .
C50 C 0.9248(3) 0.8126(3) 0.1163(4) 0.0537(16) Uani 1 1 d . . .
H50 H 0.8962 0.7814 0.1430 0.064 Uiso 1 1 calc R . .
C51 C 0.9522(4) 0.8009(3) 0.0635(4) 0.0627(19) Uani 1 1 d . . .
H51 H 0.9424 0.7617 0.0537 0.075 Uiso 1 1 calc R . .
C52 C 0.9930(3) 0.8462(3) 0.0261(4) 0.0488(14) Uani 1 1 d . . .
C53 C 1.0057(3) 0.9047(3) 0.0407(3) 0.0419(12) Uani 1 1 d . . .
C54 C 1.0470(3) 0.9515(3) -0.0044(3) 0.0509(15) Uani 1 1 d . . .
H54 H 1.0533 0.9917 0.0040 0.061 Uiso 1 1 calc R . .
C55 C 1.0314(4) 0.9277(3) -0.0797(4) 0.0618(18) Uani 1 1 d . . .
H55A H 0.9892 0.9001 -0.0878 0.074 Uiso 1 1 calc R . .
H55B H 1.0484 0.9586 -0.1148 0.074 Uiso 1 1 calc R . .
C56 C 1.0685(4) 0.8977(3) -0.0639(4) 0.0609(18) Uani 1 1 d . . .
H56 H 1.0920 0.8961 -0.1026 0.073 Uiso 1 1 calc R . .
C57 C 1.0285(3) 0.8392(3) -0.0305(4) 0.0583(17) Uani 1 1 d . . .
H57A H 1.0523 0.8230 -0.0119 0.070 Uiso 1 1 calc R . .
H57B H 1.0014 0.8113 -0.0645 0.070 Uiso 1 1 calc R . .
C58 C 1.1038(3) 0.9462(4) -0.0116(5) 0.068(2) Uani 1 1 d . . .
C59 C 1.1539(4) 1.0036(4) -0.0455(7) 0.101(4) Uani 1 1 d . . .
H59A H 1.1397 1.0105 -0.0882 0.152 Uiso 1 1 calc R . .
H59B H 1.1881 0.9989 -0.0540 0.152 Uiso 1 1 calc R . .
H59C H 1.1652 1.0371 -0.0154 0.152 Uiso 1 1 calc R . .
C60 C 1.1268(4) 0.9334(5) 0.0491(5) 0.094(3) Uani 1 1 d . . .
H60A H 1.1469 0.9689 0.0768 0.140 Uiso 1 1 calc R . .
H60B H 1.1546 0.9205 0.0363 0.140 Uiso 1 1 calc R . .
H60C H 1.0943 0.9023 0.0748 0.140 Uiso 1 1 calc R . .
C61 C 0.2740(3) 0.2904(3) 1.1444(4) 0.0607(18) Uani 1 1 d . . .
H61A H 0.2816 0.2888 1.0963 0.091 Uiso 1 1 calc R . .
H61B H 0.2632 0.3206 1.1520 0.091 Uiso 1 1 calc R . .
H61C H 0.2418 0.2522 1.1590 0.091 Uiso 1 1 calc R . .
C62 C 0.3419(3) 0.2554(3) 1.1828(4) 0.0594(17) Uani 1 1 d . . .
H62A H 0.3150 0.2243 1.2135 0.089 Uiso 1 1 calc R . .
H62B H 0.3825 0.2688 1.1965 0.089 Uiso 1 1 calc R . .
H62C H 0.3358 0.2400 1.1368 0.089 Uiso 1 1 calc R . .
C63 C 0.3306(3) 0.3058(3) 1.1855(4) 0.0513(15) Uani 1 1 d . . .
C64 C 0.3779(3) 0.3368(4) 1.3002(4) 0.072(2) Uani 1 1 d . . .
H64A H 0.3677 0.2968 1.3146 0.087 Uiso 1 1 calc R . .
H64B H 0.3799 0.3594 1.3410 0.087 Uiso 1 1 calc R . .
C65 C 0.3304(3) 0.3328(4) 1.2548(4) 0.0605(18) Uani 1 1 d . . .
H65 H 0.2909 0.3165 1.2763 0.073 Uiso 1 1 calc R . .
C66 C 0.3531(3) 0.3921(3) 1.2196(4) 0.0626(19) Uani 1 1 d . . .
H66A H 0.3820 0.4263 1.2462 0.075 Uiso 1 1 calc R . .
H66B H 0.3220 0.3987 1.2010 0.075 Uiso 1 1 calc R . .
C67 C 0.3813(2) 0.3687(3) 1.1668(3) 0.0442(13) Uani 1 1 d . . .
H67 H 0.3828 0.3814 1.1190 0.053 Uiso 1 1 calc R . .
C68 C 0.4373(2) 0.3787(3) 1.1963(3) 0.0401(12) Uani 1 1 d . . .
C69 C 0.4377(3) 0.3662(3) 1.2662(4) 0.0550(16) Uani 1 1 d . . .
C70 C 0.4879(3) 0.3789(4) 1.2953(4) 0.0618(18) Uani 1 1 d . . .
H70 H 0.4882 0.3691 1.3413 0.074 Uiso 1 1 calc R . .
C71 C 0.5405(3) 0.4066(3) 1.2594(3) 0.0541(16) Uani 1 1 d . . .
H71 H 0.5770 0.4188 1.2812 0.065 Uiso 1 1 calc R . .
C72 C 0.5383(2) 0.4157(3) 1.1922(3) 0.0398(12) Uani 1 1 d . . .
C73 C 0.5904(2) 0.4405(2) 1.1485(3) 0.0402(12) Uani 1 1 d . . .
C74 C 0.6392(2) 0.4688(2) 1.0516(3) 0.0376(12) Uani 1 1 d . . .
H74 H 0.6437 0.4754 1.0044 0.045 Uiso 1 1 calc R . .
C75 C 0.6844(2) 0.4808(3) 1.0937(3) 0.0417(12) Uani 1 1 d . . .
C76 C 0.4087(4) 0.4544(4) 0.8659(4) 0.077(2) Uani 1 1 d . . .
H76A H 0.3982 0.4693 0.8262 0.115 Uiso 1 1 calc R . .
H76B H 0.3971 0.4131 0.8588 0.115 Uiso 1 1 calc R . .
H76C H 0.4512 0.4774 0.8732 0.115 Uiso 1 1 calc R . .
C77 C 0.3954(5) 0.5237(4) 0.9387(6) 0.088(3) Uani 1 1 d . . .
H77A H 0.4363 0.5452 0.9539 0.133 Uiso 1 1 calc R . .
H77B H 0.3701 0.5264 0.9731 0.133 Uiso 1 1 calc R . .
H77C H 0.3916 0.5409 0.8965 0.133 Uiso 1 1 calc R . .
C78 C 0.3770(3) 0.4595(4) 0.9272(4) 0.0617(19) Uani 1 1 d . . .
C79 C 0.2905(3) 0.3570(4) 0.9086(5) 0.070(2) Uani 1 1 d . . .
H79A H 0.2934 0.3569 0.8588 0.084 Uiso 1 1 calc R . .
H79B H 0.2488 0.3309 0.9211 0.084 Uiso 1 1 calc R . .
C80 C 0.3101(3) 0.4190(4) 0.9327(4) 0.067(2) Uani 1 1 d . . .
H80 H 0.2860 0.4361 0.9163 0.081 Uiso 1 1 calc R . .
C81 C 0.3172(3) 0.4188(4) 1.0088(4) 0.0641(19) Uani 1 1 d . . .
H81A H 0.2908 0.3806 1.0305 0.077 Uiso 1 1 calc R . .
H81B H 0.3158 0.4514 1.0323 0.077 Uiso 1 1 calc R . .
C82 C 0.3809(3) 0.4304(3) 0.9957(3) 0.0454(13) Uani 1 1 d . . .
H82 H 0.4122 0.4561 1.0285 0.054 Uiso 1 1 calc R . .
C83 C 0.3741(2) 0.3710(3) 0.9809(3) 0.0412(12) Uani 1 1 d . . .
C84 C 0.3277(3) 0.3335(3) 0.9391(4) 0.0498(14) Uani 1 1 d . . .
C85 C 0.3178(3) 0.2779(3) 0.9267(4) 0.0585(17) Uani 1 1 d . . .
H85 H 0.2867 0.2520 0.8980 0.070 Uiso 1 1 calc R . .
C86 C 0.3539(3) 0.2601(3) 0.9566(4) 0.0517(16) Uani 1 1 d . . .
H86 H 0.3477 0.2217 0.9489 0.062 Uiso 1 1 calc R . .
C87 C 0.3997(2) 0.2996(2) 0.9983(3) 0.0384(12) Uani 1 1 d . . .
C88 C 0.4396(2) 0.2847(2) 1.0302(3) 0.0342(11) Uani 1 1 d . . .
C89 C 0.5199(2) 0.3006(2) 1.0860(3) 0.0365(11) Uani 1 1 d . . .
H89 H 0.5561 0.3234 1.1090 0.044 Uiso 1 1 calc R . .
C90 C 0.4957(3) 0.2420(2) 1.0770(3) 0.0404(12) Uani 1 1 d . . .
C91 C 0.5921(4) 0.5828(5) 1.1912(5) 0.084(3) Uani 1 1 d . . .
H91A H 0.6134 0.6151 1.2232 0.126 Uiso 1 1 calc R . .
H91B H 0.6106 0.5945 1.1467 0.126 Uiso 1 1 calc R . .
H91C H 0.5933 0.5481 1.2067 0.126 Uiso 1 1 calc R . .
C92 C 0.5006(5) 0.5468(5) 1.2558(5) 0.083(3) Uani 1 1 d . . .
H92A H 0.5100 0.5172 1.2718 0.125 Uiso 1 1 calc R . .
H92B H 0.4579 0.5293 1.2526 0.125 Uiso 1 1 calc R . .
H92C H 0.5164 0.5798 1.2874 0.125 Uiso 1 1 calc R . .
C93 C 0.5279(3) 0.5685(4) 1.1866(4) 0.066(2) Uani 1 1 d . . .
C94 C 0.5490(5) 0.6439(3) 1.0930(6) 0.091(3) Uani 1 1 d . . .
H94A H 0.5322 0.6655 1.0698 0.109 Uiso 1 1 calc R . .
H94B H 0.5896 0.6727 1.1067 0.109 Uiso 1 1 calc R . .
C95 C 0.5126(4) 0.6136(3) 1.1552(5) 0.073(2) Uani 1 1 d . . .
H95 H 0.5083 0.6400 1.1881 0.088 Uiso 1 1 calc R . .
C96 C 0.4532(4) 0.5594(3) 1.1304(5) 0.0654(19) Uani 1 1 d . . .
H96A H 0.4210 0.5444 1.1640 0.079 Uiso 1 1 calc R . .
H96B H 0.4399 0.5646 1.0857 0.079 Uiso 1 1 calc R . .
C97 C 0.4882(3) 0.5260(3) 1.1292(3) 0.0473(14) Uani 1 1 d . . .
H97 H 0.4656 0.4833 1.1410 0.057 Uiso 1 1 calc R . .
C98 C 0.5214(3) 0.5411(3) 1.0644(3) 0.0425(13) Uani 1 1 d . . .
C99 C 0.5499(4) 0.5999(3) 1.0456(4) 0.0619(19) Uani 1 1 d . . .
C100 C 0.5770(4) 0.6151(3) 0.9848(5) 0.078(3) Uani 1 1 d . . .
H100 H 0.5966 0.6549 0.9707 0.094 Uiso 1 1 calc R . .
C101 C 0.5759(4) 0.5720(3) 0.9432(5) 0.069(2) Uani 1 1 d . . .
H101 H 0.5938 0.5819 0.9000 0.083 Uiso 1 1 calc R . .
C102 C 0.5488(3) 0.5153(3) 0.9653(3) 0.0456(13) Uani 1 1 d . . .
C103 C 0.5473(2) 0.4680(2) 0.9259(3) 0.0384(12) Uani 1 1 d . . .
C104 C 0.5273(2) 0.3772(2) 0.9059(3) 0.0377(11) Uani 1 1 d . . .
H104 H 0.5125 0.3369 0.9159 0.045 Uiso 1 1 calc R . .
C105 C 0.5520(2) 0.4012(3) 0.8448(3) 0.0397(12) Uani 1 1 d . . .
C106 C 0.5623(3) 0.3731(3) 0.7884(3) 0.0415(12) Uani 1 1 d . . .
C107 C 0.6138(2) 0.3818(3) 0.7629(3) 0.0378(11) Uani 1 1 d . . .
H107 H 0.6509 0.4105 0.7800 0.045 Uiso 1 1 calc R . .
C108 C 0.5528(2) 0.3103(2) 0.6945(3) 0.0342(11) Uani 1 1 d . . .
C109 C 0.7320(2) 0.2680(3) 0.6395(3) 0.0403(12) Uani 1 1 d . . .
C110 C 0.7697(3) 0.2475(3) 0.6219(4) 0.0494(14) Uani 1 1 d . . .
H110 H 0.7692 0.2161 0.6461 0.059 Uiso 1 1 calc R . .
C111 C 0.8075(3) 0.2733(3) 0.5690(4) 0.0510(15) Uani 1 1 d . . .
H111 H 0.8335 0.2598 0.5559 0.061 Uiso 1 1 calc R . .
C112 C 0.8077(2) 0.3189(3) 0.5351(3) 0.0439(13) Uani 1 1 d . . .
C113 C 0.7676(2) 0.3366(2) 0.5537(3) 0.0346(11) Uani 1 1 d . . .
C114 C 0.7678(2) 0.3840(2) 0.5121(3) 0.0393(12) Uani 1 1 d . . .
H114 H 0.7368 0.3941 0.5230 0.047 Uiso 1 1 calc R . .
C115 C 0.7734(3) 0.3720(3) 0.4374(3) 0.0465(13) Uani 1 1 d . . .
H11A H 0.7631 0.3944 0.4056 0.056 Uiso 1 1 calc R . .
H11B H 0.7537 0.3299 0.4254 0.056 Uiso 1 1 calc R . .
C116 C 0.8399(3) 0.4000(3) 0.4509(3) 0.0465(13) Uani 1 1 d . . .
H116 H 0.8657 0.4233 0.4125 0.056 Uiso 1 1 calc R . .
C117 C 0.8512(3) 0.3539(3) 0.4777(3) 0.0500(15) Uani 1 1 d . . .
H11C H 0.8919 0.3724 0.4950 0.060 Uiso 1 1 calc R . .
H11D H 0.8472 0.3268 0.4409 0.060 Uiso 1 1 calc R . .
C118 C 0.8330(3) 0.4376(3) 0.5081(3) 0.0512(15) Uani 1 1 d . . .
C119 C 0.8716(3) 0.4516(3) 0.5703(4) 0.063(2) Uani 1 1 d . . .
H11E H 0.8627 0.4747 0.6020 0.095 Uiso 1 1 calc R . .
H11F H 0.9130 0.4741 0.5570 0.095 Uiso 1 1 calc R . .
H11G H 0.8639 0.4149 0.5919 0.095 Uiso 1 1 calc R . .
C120 C 0.8351(4) 0.4922(3) 0.4814(4) 0.065(2) Uani 1 1 d . . .
H12A H 0.8142 0.4834 0.4383 0.098 Uiso 1 1 calc R . .
H12B H 0.8761 0.5229 0.4747 0.098 Uiso 1 1 calc R . .
H12C H 0.8164 0.5059 0.5138 0.098 Uiso 1 1 calc R . .
Cl1 Cl 0.94259(8) 0.79393(9) 0.34978(10) 0.0668(5) Uani 1 1 d . . .
O1 O 0.9717(3) 0.7730(4) 0.3901(4) 0.117(3) Uani 1 1 d . . .
O2 O 0.8822(3) 0.7600(4) 0.3564(4) 0.108(3) Uani 1 1 d . . .
O3 O 0.9586(4) 0.8525(4) 0.3751(5) 0.117(3) Uani 1 1 d . . .
O4 O 0.9609(3) 0.8018(3) 0.2814(3) 0.0837(17) Uani 1 1 d . . .
Cl2 Cl 0.75798(9) 0.53048(8) 0.31371(11) 0.0710(5) Uani 1 1 d U . .
O5 O 0.7794(3) 0.5445(4) 0.2458(4) 0.098(2) Uani 1 1 d U . .
O6 O 0.7484(3) 0.4730(3) 0.3266(4) 0.0911(18) Uani 1 1 d U . .
O7 O 0.7997(4) 0.5723(4) 0.3569(5) 0.134(3) Uani 1 1 d U . .
O8 O 0.7033(3) 0.5305(3) 0.3191(3) 0.0862(16) Uani 1 1 d U . .
Cl3 Cl 0.0000 0.0000 0.7326(2) 0.0789(9) Uani 1 3 d SU . .
O9 O 0.0537(4) 0.0022(4) 0.7525(5) 0.118(3) Uani 1 1 d U . .
O10 O 0.0000 0.0000 0.6646(7) 0.113(4) Uani 1 3 d SU . .
Cl4 Cl 0.13724(9) 0.35006(9) 0.94614(14) 0.0806(6) Uani 1 1 d DU . .
O11 O 0.1646(5) 0.4098(3) 0.9644(6) 0.181(4) Uani 1 1 d DU . .
O12 O 0.0777(3) 0.3194(4) 0.9646(6) 0.143(3) Uani 1 1 d DU . .
O13 O 0.1684(4) 0.3268(5) 0.9858(6) 0.164(4) Uani 1 1 d DU . .
O14 O 0.1467(5) 0.3419(6) 0.8793(4) 0.202(5) Uani 1 1 d DU . .
Cl5 Cl 0.73165(10) 0.54695(14) 0.85410(13) 0.0912(7) Uani 1 1 d DU . .
O15 O 0.7051(4) 0.5717(5) 0.8910(5) 0.171(4) Uani 1 1 d DU . .
O16 O 0.7924(2) 0.5739(4) 0.8617(4) 0.136(3) Uani 1 1 d DU . .
O17 O 0.7122(3) 0.5320(3) 0.7875(3) 0.098(2) Uani 1 1 d DU . .
O18 O 0.7100(5) 0.4876(4) 0.8864(5) 0.180(4) Uani 1 1 d DU . .
Cl6 Cl 0.52862(7) 0.97682(8) 0.45684(12) 0.0692(5) Uani 1 1 d DU . .
O19 O 0.4846(4) 0.9329(5) 0.4977(5) 0.178(4) Uani 1 1 d DU . .
O20 O 0.5292(5) 0.9457(5) 0.3962(5) 0.198(5) Uani 1 1 d DU . .
O21 O 0.5844(2) 1.0002(3) 0.4883(4) 0.108(2) Uani 1 1 d DU . .
O22 O 0.5161(5) 1.0198(4) 0.4383(6) 0.178(4) Uani 1 1 d DU . .
N1S N 0.6667 0.3333 0.1398(6) 0.088(3) Uani 1 3 d SDU . .
C1S C 0.6667 0.3333 0.1978(6) 0.066(3) Uani 1 3 d SDU . .
C2S C 0.6667 0.3333 0.2723(6) 0.086(4) Uani 1 3 d SDU . .
H2SA H 0.6752 0.3719 0.2888 0.130 Uiso 0.33 1 calc PR A -1
H2SB H 0.6968 0.3248 0.2888 0.130 Uiso 0.33 1 calc PR A -1
H2SC H 0.6281 0.3032 0.2888 0.130 Uiso 0.33 1 calc PR A -1
C3S C 0.3306(6) 0.0993(5) 0.2440(6) 0.075(3) Uani 0.50 1 d PDU . .
H3SA H 0.3724 0.1169 0.2568 0.091 Uiso 0.50 1 calc PR . .
H3SB H 0.3140 0.1205 0.2684 0.091 Uiso 0.50 1 calc PR . .
Cl7 Cl 0.3250(3) 0.1068(3) 0.1563(3) 0.1012(15) Uani 0.50 1 d PDU . .
Cl8 Cl 0.2926(2) 0.0251(2) 0.2671(3) 0.0852(12) Uani 0.50 1 d PDU . .


_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
Ni1 N1 2.183(5) . ?
Ni1 N2 2.066(5) . ?
Ni1 N3 2.176(4) . ?
Ni1 N4 2.102(5) . ?
Ni1 N5 2.205(5) . ?
Ni1 N6 2.082(5) . ?
Ni2 N7 2.080(5) . ?
Ni2 N7 2.080(5) 2_765 ?
Ni2 N7 2.080(5) 3_675 ?
Ni2 N8 2.195(4) . ?
Ni2 N8 2.195(5) 2_765 ?
Ni2 N8 2.195(4) 3_675 ?
Ni3 N9 2.159(5) . ?
Ni3 N10 2.076(4) . ?
Ni3 N11 2.192(4) . ?
Ni3 N12 2.075(4) . ?
Ni3 N13 2.200(4) . ?
Ni3 N14 2.073(4) . ?
Ni4 N15 2.080(4) . ?
Ni4 N15 2.080(4) 3_665 ?
Ni4 N15 2.080(4) 2_655 ?
Ni4 N16 2.221(4) 2_655 ?
Ni4 N16 2.221(4) 3_665 ?
Ni4 N16 2.221(4) . ?
S1 C13 1.727(6) . ?
S1 C15 1.728(7) . ?
S2 C16 1.740(6) . ?
S2 C30 1.700(5) 3_675 ?
S3 C43 1.716(6) . ?
S3 C45 1.726(6) . ?
S4 C46 1.720(6) . ?
S4 C48 1.708(6) . ?
S5 C73 1.708(6) . ?
S5 C75 1.740(7) . ?
S6 C88 1.720(5) . ?
S6 C90 1.726(6) . ?
S7 C103 1.714(6) . ?
S7 C105 1.719(6) . ?
S8 C106 1.736(6) . ?
S8 C108 1.705(5) . ?
N1 C8 1.333(8) . ?
N1 C12 1.351(8) . ?
N2 C13 1.266(8) . ?
N2 C14 1.376(7) . ?
N3 C25 1.345(7) . ?
N3 C29 1.359(7) . ?
N4 C17 1.355(7) 2_765 ?
N4 C30 1.292(7) . ?
N5 C38 1.330(8) . ?
N5 C42 1.350(9) . ?
N6 C43 1.316(7) . ?
N6 C44 1.359(7) . ?
N7 C47 1.361(8) . ?
N7 C48 1.327(7) . ?
N8 C49 1.371(8) . ?
N8 C53 1.341(8) . ?
N9 C68 1.362(7) . ?
N9 C72 1.375(7) . ?
N10 C73 1.290(8) . ?
N10 C74 1.391(7) . ?
N11 C83 1.352(7) . ?
N11 C87 1.363(7) . ?
N12 C88 1.321(7) . ?
N12 C89 1.383(7) . ?
N13 C98 1.351(7) . ?
N13 C102 1.351(8) . ?
N14 C103 1.313(7) . ?
N14 C104 1.363(7) . ?
N15 C107 1.380(7) . ?
N15 C108 1.299(7) . ?
N16 C109 1.362(7) . ?
N16 C113 1.335(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.494(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.556(9) . ?
C3 C5 1.557(10) . ?
C3 C7 1.591(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.543(11) . ?
C4 C9 1.515(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.552(12) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.537(8) . ?
C7 H7 1.0000 . ?
C7 C8 1.456(9) . ?
C8 C9 1.424(10) . ?
C9 C10 1.402(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(10) . ?
C12 C13 1.494(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(9) . ?
C15 C16 1.458(8) . ?
C16 C17 1.340(9) . ?
C17 N4 1.355(7) 3_675 ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.540(11) . ?
C19 C20 1.523(11) . ?
C19 C22 1.554(9) . ?
C19 C24 1.580(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(10) . ?
C21 C26 1.510(8) . ?
C22 H22 1.0000 . ?
C22 C23 1.558(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.602(8) . ?
C24 H24 1.0000 . ?
C24 C25 1.465(8) . ?
C25 C26 1.435(8) . ?
C26 C27 1.360(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 C30 1.475(7) . ?
C30 S2 1.700(5) 2_765 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C33 1.521(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.558(14) . ?
C33 C35 1.516(13) . ?
C33 C37 1.540(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(14) . ?
C34 C39 1.540(10) . ?
C35 H35 1.0000 . ?
C35 C36 1.505(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.546(9) . ?
C37 H37 1.0000 . ?
C37 C38 1.506(10) . ?
C38 C39 1.425(9) . ?
C39 C40 1.329(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.410(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.362(10) . ?
C42 C43 1.451(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.345(8) . ?
C45 C46 1.454(8) . ?
C46 C47 1.362(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.446(8) . ?
C49 C50 1.369(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.358(11) . ?
C52 C53 1.431(8) . ?
C52 C57 1.529(9) . ?
C53 C54 1.470(9) . ?
C54 H54 1.0000 . ?
C54 C55 1.592(9) . ?
C54 C58 1.574(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.563(12) . ?
C56 H56 1.0000 . ?
C56 C57 1.515(11) . ?
C56 C58 1.543(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.574(13) . ?
C58 C60 1.460(14) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C63 1.563(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.498(10) . ?
C63 C65 1.549(10) . ?
C63 C67 1.565(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.499(12) . ?
C64 C69 1.522(9) . ?
C65 H65 1.0000 . ?
C65 C66 1.531(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.575(8) . ?
C67 H67 1.0000 . ?
C67 C68 1.479(8) . ?
C68 C69 1.426(9) . ?
C69 C70 1.321(11) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.359(9) . ?
C72 C73 1.470(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.354(8) . ?
C75 C90 1.463(7) 3_665 ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C78 1.518(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.523(13) . ?
C78 C80 1.539(11) . ?
C78 C82 1.589(9) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.519(12) . ?
C79 C84 1.521(9) . ?
C80 H80 1.0000 . ?
C80 C81 1.523(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.569(8) . ?
C82 H82 1.0000 . ?
C82 C83 1.509(9) . ?
C83 C84 1.395(9) . ?
C84 C85 1.374(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.402(9) . ?
C87 C88 1.438(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.354(8) . ?
C90 C75 1.463(7) 2_655 ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C93 1.538(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C93 1.522(13) . ?
C93 C95 1.560(13) . ?
C93 C97 1.571(9) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.520(13) . ?
C94 C99 1.501(10) . ?
C95 H95 1.0000 . ?
C95 C96 1.576(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.560(9) . ?
C97 H97 1.0000 . ?
C97 C98 1.491(9) . ?
C98 C99 1.391(9) . ?
C99 C100 1.355(12) . ?
C100 H100 0.9500 . ?
C100 C101 1.390(11) . ?
C101 H101 0.9500 . ?
C101 C102 1.365(9) . ?
C102 C103 1.452(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.373(8) . ?
C105 C106 1.440(8) . ?
C106 C107 1.354(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.460(8) 3_665 ?
C109 C108 1.460(8) 2_655 ?
C109 C110 1.389(9) . ?
C110 H110 0.9500 . ?
C110 C111 1.371(10) . ?
C111 H111 0.9500 . ?
C111 C112 1.373(9) . ?
C112 C113 1.399(8) . ?
C112 C117 1.550(9) . ?
C113 C114 1.492(8) . ?
C114 H114 1.0000 . ?
C114 C115 1.537(8) . ?
C114 C118 1.586(8) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C115 C116 1.543(9) . ?
C116 H116 1.0000 . ?
C116 C117 1.483(9) . ?
C116 C118 1.576(9) . ?
C117 H11C 0.9900 . ?
C117 H11D 0.9900 . ?
C118 C119 1.521(10) . ?
C118 C120 1.506(10) . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
Cl1 O1 1.397(7) . ?
Cl1 O2 1.386(7) . ?
Cl1 O3 1.468(9) . ?
Cl1 O4 1.420(7) . ?
Cl2 O5 1.437(7) . ?
Cl2 O6 1.426(7) . ?
Cl2 O7 1.393(8) . ?
Cl2 O8 1.442(7) . ?
Cl3 O9 1.440(9) 2 ?
Cl3 O9 1.440(9) 3 ?
Cl3 O9 1.440(9) . ?
Cl3 O10 1.350(15) . ?
Cl4 O11 1.410(6) . ?
Cl4 O12 1.405(6) . ?
Cl4 O13 1.471(6) . ?
Cl4 O14 1.387(7) . ?
Cl5 O15 1.379(6) . ?
Cl5 O16 1.395(6) . ?
Cl5 O17 1.401(5) . ?
Cl5 O18 1.512(7) . ?
Cl6 O19 1.412(6) . ?
Cl6 O20 1.460(7) . ?
Cl6 O21 1.420(5) . ?
Cl6 O22 1.378(6) . ?
N1S C1S 1.151(10) . ?
C1S C2S 1.479(10) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S Cl7 1.767(9) . ?
C3S Cl8 1.751(9) . ?

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 Ni1 N5 104.97(19) . . ?
N2 Ni1 N1 78.71(19) . . ?
N2 Ni1 N3 168.67(17) . . ?
N2 Ni1 N4 90.49(18) . . ?
N2 Ni1 N5 85.73(18) . . ?
N2 Ni1 N6 91.99(19) . . ?
N3 Ni1 N1 103.93(16) . . ?
N3 Ni1 N5 103.96(17) . . ?
N4 Ni1 N1 84.04(19) . . ?
N4 Ni1 N3 78.93(17) . . ?
N4 Ni1 N5 169.30(18) . . ?
N6 Ni1 N1 169.62(17) . . ?
N6 Ni1 N3 84.32(17) . . ?
N6 Ni1 N4 91.51(18) . . ?
N6 Ni1 N5 78.64(18) . . ?
N7 Ni2 N7 91.64(19) 2_765 . ?
N7 Ni2 N7 91.64(19) 3_675 . ?
N7 Ni2 N7 91.64(19) 3_675 2_765 ?
N7 Ni2 N8 169.64(19) 3_675 . ?
N7 Ni2 N8 169.64(19) . 2_765 ?
N7 Ni2 N8 84.98(17) 2_765 . ?
N7 Ni2 N8 78.70(18) . . ?
N7 Ni2 N8 78.70(18) 2_765 2_765 ?
N7 Ni2 N8 78.70(18) 3_675 3_675 ?
N7 Ni2 N8 169.64(19) 2_765 3_675 ?
N7 Ni2 N8 84.98(17) . 3_675 ?
N7 Ni2 N8 84.98(17) 3_675 2_765 ?
N8 Ni2 N8 103.88(14) 2_765 . ?
N8 Ni2 N8 103.88(15) 3_675 . ?
N8 Ni2 N8 103.88(14) 3_675 2_765 ?
N9 Ni3 N11 104.67(17) . . ?
N9 Ni3 N13 104.71(17) . . ?
N10 Ni3 N9 78.60(17) . . ?
N10 Ni3 N11 169.01(17) . . ?
N10 Ni3 N13 85.78(17) . . ?
N11 Ni3 N13 103.25(17) . . ?
N12 Ni3 N9 84.56(18) . . ?
N12 Ni3 N10 90.93(17) . . ?
N12 Ni3 N11 79.06(17) . . ?
N12 Ni3 N13 169.29(18) . . ?
N14 Ni3 N9 169.54(17) . . ?
N14 Ni3 N10 91.71(17) . . ?
N14 Ni3 N11 84.14(17) . . ?
N14 Ni3 N12 91.75(18) . . ?
N14 Ni3 N13 78.19(17) . . ?
N15 Ni4 N15 92.29(19) 3_665 . ?
N15 Ni4 N15 92.29(19) 2_655 . ?
N15 Ni4 N15 92.29(19) 2_655 3_665 ?
N15 Ni4 N16 170.10(18) 2_655 2_655 ?
N15 Ni4 N16 78.32(17) . 3_665 ?
N15 Ni4 N16 78.32(17) 3_665 2_655 ?
N15 Ni4 N16 85.02(17) . 2_655 ?
N15 Ni4 N16 170.10(18) 3_665 3_665 ?
N15 Ni4 N16 78.32(17) 2_655 . ?
N15 Ni4 N16 85.02(17) 3_665 . ?
N15 Ni4 N16 170.10(18) . . ?
N15 Ni4 N16 85.02(17) 2_655 3_665 ?
N16 Ni4 N16 103.70(14) 3_665 2_655 ?
N16 Ni4 N16 103.70(14) . 2_655 ?
N16 Ni4 N16 103.70(14) . 3_665 ?
C13 S1 C15 88.3(3) . . ?
C30 S2 C16 89.0(3) 3_675 . ?
C43 S3 C45 90.0(3) . . ?
C48 S4 C46 89.7(3) . . ?
C73 S5 C75 88.5(3) . . ?
C88 S6 C90 90.1(3) . . ?
C103 S7 C105 90.2(3) . . ?
C108 S8 C106 89.3(3) . . ?
C8 N1 Ni1 130.1(4) . . ?
C8 N1 C12 118.2(5) . . ?
C12 N1 Ni1 111.0(4) . . ?
C13 N2 Ni1 113.8(4) . . ?
C13 N2 C14 111.9(5) . . ?
C14 N2 Ni1 133.6(4) . . ?
C25 N3 Ni1 130.3(4) . . ?
C25 N3 C29 118.0(5) . . ?
C29 N3 Ni1 110.6(3) . . ?
C17 N4 Ni1 135.6(4) 2_765 . ?
C30 N4 Ni1 113.0(4) . . ?
C30 N4 C17 111.2(5) . 2_765 ?
C38 N5 Ni1 130.6(4) . . ?
C38 N5 C42 117.5(5) . . ?
C42 N5 Ni1 111.0(4) . . ?
C43 N6 Ni1 112.8(4) . . ?
C43 N6 C44 111.1(5) . . ?
C44 N6 Ni1 136.1(4) . . ?
C47 N7 Ni2 135.5(4) . . ?
C48 N7 Ni2 112.9(4) . . ?
C48 N7 C47 111.3(5) . . ?
C49 N8 Ni2 111.3(4) . . ?
C53 N8 Ni2 130.5(4) . . ?
C53 N8 C49 117.6(5) . . ?
C68 N9 Ni3 130.2(4) . . ?
C68 N9 C72 116.8(5) . . ?
C72 N9 Ni3 111.6(3) . . ?
C73 N10 Ni3 114.1(4) . . ?
C73 N10 C74 112.0(5) . . ?
C74 N10 Ni3 133.2(4) . . ?
C83 N11 Ni3 131.0(4) . . ?
C83 N11 C87 117.0(5) . . ?
C87 N11 Ni3 109.8(3) . . ?
C88 N12 Ni3 112.5(3) . . ?
C88 N12 C89 111.0(4) . . ?
C89 N12 Ni3 136.4(4) . . ?
C98 N13 Ni3 130.4(4) . . ?
C98 N13 C102 117.5(5) . . ?
C102 N13 Ni3 111.0(4) . . ?
C103 N14 Ni3 113.9(4) . . ?
C103 N14 C104 111.4(5) . . ?
C104 N14 Ni3 134.7(4) . . ?
C107 N15 Ni4 133.7(4) . . ?
C108 N15 Ni4 114.3(4) . . ?
C108 N15 C107 112.0(5) . . ?
C109 N16 Ni4 110.6(4) . . ?
C113 N16 Ni4 131.1(4) . . ?
C113 N16 C109 118.1(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 109.8(6) . . ?
C1 C3 C5 121.2(7) . . ?
C1 C3 C7 118.6(5) . . ?
C2 C3 C5 110.5(6) . . ?
C2 C3 C7 110.6(6) . . ?
C5 C3 C7 83.8(5) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C9 C4 H4A 109.9 . . ?
C9 C4 H4B 109.9 . . ?
C9 C4 C5 108.9(6) . . ?
C3 C5 H5 115.0 . . ?
C4 C5 C3 110.7(7) . . ?
C4 C5 H5 115.0 . . ?
C4 C5 C6 110.2(7) . . ?
C6 C5 C3 88.2(6) . . ?
C6 C5 H5 115.0 . . ?
C5 C6 H6A 114.3 . . ?
C5 C6 H6B 114.3 . . ?
H6A C6 H6B 111.5 . . ?
C7 C6 C5 85.8(5) . . ?
C7 C6 H6A 114.3 . . ?
C7 C6 H6B 114.3 . . ?
C3 C7 H7 115.2 . . ?
C6 C7 C3 87.5(5) . . ?
C6 C7 H7 115.2 . . ?
C8 C7 C3 110.9(6) . . ?
C8 C7 C6 109.7(6) . . ?
C8 C7 H7 115.2 . . ?
N1 C8 C7 123.5(6) . . ?
N1 C8 C9 121.5(6) . . ?
C9 C8 C7 114.9(6) . . ?
C8 C9 C4 119.4(6) . . ?
C10 C9 C4 121.8(7) . . ?
C10 C9 C8 118.8(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(6) . . ?
C12 C11 H11 121.1 . . ?
N1 C12 C11 124.1(6) . . ?
N1 C12 C13 113.5(5) . . ?
C11 C12 C13 122.4(6) . . ?
N2 C13 S1 115.8(4) . . ?
N2 C13 C12 121.3(5) . . ?
C12 C13 S1 122.9(5) . . ?
N2 C14 H14 123.0 . . ?
C15 C14 N2 114.0(6) . . ?
C15 C14 H14 123.0 . . ?
C14 C15 S1 110.0(4) . . ?
C14 C15 C16 128.4(6) . . ?
C16 C15 S1 121.6(5) . . ?
C15 C16 S2 119.5(4) . . ?
C17 C16 S2 108.8(4) . . ?
C17 C16 C15 131.5(6) . . ?
N4 C17 H17 122.0 3_675 . ?
C16 C17 N4 116.1(5) . 3_675 ?
C16 C17 H17 122.0 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C18 C19 C22 117.0(6) . . ?
C18 C19 C24 117.3(6) . . ?
C20 C19 C18 111.3(7) . . ?
C20 C19 C22 111.5(6) . . ?
C20 C19 C24 111.3(6) . . ?
C22 C19 C24 86.2(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C26 C21 H21A 109.4 . . ?
C26 C21 H21B 109.4 . . ?
C26 C21 C22 111.4(5) . . ?
C19 C22 H22 115.2 . . ?
C19 C22 C23 88.1(5) . . ?
C21 C22 C19 112.6(5) . . ?
C21 C22 H22 115.2 . . ?
C21 C22 C23 107.6(6) . . ?
C23 C22 H22 115.2 . . ?
C22 C23 H23A 114.4 . . ?
C22 C23 H23B 114.4 . . ?
C22 C23 C24 85.3(5) . . ?
H23A C23 H23B 111.6 . . ?
C24 C23 H23A 114.4 . . ?
C24 C23 H23B 114.4 . . ?
C19 C24 C23 85.7(5) . . ?
C19 C24 H24 116.3 . . ?
C23 C24 H24 116.3 . . ?
C25 C24 C19 111.2(5) . . ?
C25 C24 C23 106.7(5) . . ?
C25 C24 H24 116.3 . . ?
N3 C25 C24 121.8(5) . . ?
N3 C25 C26 121.0(5) . . ?
C26 C25 C24 117.2(5) . . ?
C25 C26 C21 117.1(6) . . ?
C27 C26 C21 123.5(6) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(5) . . ?
C29 C28 H28 120.6 . . ?
N3 C29 C28 123.0(5) . . ?
N3 C29 C30 115.3(5) . . ?
C28 C29 C30 121.5(5) . . ?
N4 C30 S2 115.0(4) . 2_765 ?
N4 C30 C29 120.6(5) . . ?
C29 C30 S2 124.4(4) . 2_765 ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C31 C33 C32 107.7(10) . . ?
C31 C33 C37 119.1(7) . . ?
C35 C33 C31 118.3(9) . . ?
C35 C33 C32 112.5(8) . . ?
C35 C33 C37 87.0(6) . . ?
C37 C33 C32 111.2(7) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C35 C34 C39 111.5(7) . . ?
C39 C34 H34A 109.3 . . ?
C39 C34 H34B 109.3 . . ?
C33 C35 C34 111.4(8) . . ?
C33 C35 H35 115.4 . . ?
C34 C35 H35 115.4 . . ?
C36 C35 C33 87.0(7) . . ?
C36 C35 C34 109.0(8) . . ?
C36 C35 H35 115.4 . . ?
C35 C36 H36A 114.1 . . ?
C35 C36 H36B 114.1 . . ?
C35 C36 C37 87.2(6) . . ?
H36A C36 H36B 111.3 . . ?
C37 C36 H36A 114.1 . . ?
C37 C36 H36B 114.1 . . ?
C33 C37 C36 84.8(6) . . ?
C33 C37 H37 116.3 . . ?
C36 C37 H37 116.3 . . ?
C38 C37 C33 110.6(6) . . ?
C38 C37 C36 108.2(6) . . ?
C38 C37 H37 116.3 . . ?
N5 C38 C37 122.1(5) . . ?
N5 C38 C39 121.8(6) . . ?
C39 C38 C37 116.1(6) . . ?
C38 C39 C34 116.2(7) . . ?
C40 C39 C34 124.0(7) . . ?
C40 C39 C38 119.5(7) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(7) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.9 . . ?
C42 C41 C40 118.3(8) . . ?
C42 C41 H41 120.9 . . ?
N5 C42 C41 123.6(6) . . ?
N5 C42 C43 114.8(5) . . ?
C41 C42 C43 121.5(7) . . ?
N6 C43 S3 113.5(4) . . ?
N6 C43 C42 121.9(6) . . ?
C42 C43 S3 124.6(5) . . ?
N6 C44 H44 121.8 . . ?
C45 C44 N6 116.5(5) . . ?
C45 C44 H44 121.8 . . ?
C44 C45 S3 108.9(4) . . ?
C44 C45 C46 129.5(5) . . ?
C46 C45 S3 121.6(4) . . ?
C45 C46 S4 120.9(4) . . ?
C47 C46 S4 110.0(5) . . ?
C47 C46 C45 129.0(5) . . ?
N7 C47 C46 114.9(5) . . ?
N7 C47 H47 122.5 . . ?
C46 C47 H47 122.5 . . ?
N7 C48 S4 114.0(4) . . ?
N7 C48 C49 121.7(5) . . ?
C49 C48 S4 124.3(4) . . ?
N8 C49 C48 114.4(5) . . ?
C50 C49 N8 122.9(6) . . ?
C50 C49 C48 122.7(6) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(6) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(6) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 C57 124.1(6) . . ?
C53 C52 C57 116.7(6) . . ?
N8 C53 C52 121.5(6) . . ?
N8 C53 C54 121.4(5) . . ?
C52 C53 C54 117.1(6) . . ?
C53 C54 H54 116.5 . . ?
C53 C54 C55 107.7(5) . . ?
C53 C54 C58 108.5(6) . . ?
C55 C54 H54 116.5 . . ?
C58 C54 H54 116.5 . . ?
C58 C54 C55 87.2(5) . . ?
C54 C55 H55A 114.5 . . ?
C54 C55 H55B 114.5 . . ?
H55A C55 H55B 111.7 . . ?
C56 C55 C54 84.6(6) . . ?
C56 C55 H55A 114.5 . . ?
C56 C55 H55B 114.5 . . ?
C55 C56 H56 115.0 . . ?
C57 C56 C55 107.9(6) . . ?
C57 C56 H56 115.0 . . ?
C57 C56 C58 111.7(7) . . ?
C58 C56 C55 89.3(6) . . ?
C58 C56 H56 115.0 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C56 C57 C52 110.9(5) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C54 C58 C59 109.3(8) . . ?
C56 C58 C54 85.9(6) . . ?
C56 C58 C59 112.0(8) . . ?
C60 C58 C54 117.8(7) . . ?
C60 C58 C56 120.8(8) . . ?
C60 C58 C59 109.2(9) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C61 H61A 109.5 . . ?
C63 C61 H61B 109.5 . . ?
C63 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C61 C63 C67 110.4(6) . . ?
C62 C63 C61 109.7(6) . . ?
C62 C63 C65 119.0(7) . . ?
C62 C63 C67 119.0(5) . . ?
C65 C63 C61 111.2(5) . . ?
C65 C63 C67 85.5(5) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C65 C64 C69 112.4(6) . . ?
C69 C64 H64A 109.1 . . ?
C69 C64 H64B 109.1 . . ?
C63 C65 H65 115.0 . . ?
C64 C65 C63 111.9(6) . . ?
C64 C65 H65 115.0 . . ?
C64 C65 C66 108.4(7) . . ?
C66 C65 C63 88.5(6) . . ?
C66 C65 H65 115.0 . . ?
C65 C66 H66A 114.4 . . ?
C65 C66 H66B 114.4 . . ?
C65 C66 C67 85.7(5) . . ?
H66A C66 H66B 111.5 . . ?
C67 C66 H66A 114.4 . . ?
C67 C66 H66B 114.4 . . ?
C63 C67 C66 86.4(5) . . ?
C63 C67 H67 116.6 . . ?
C66 C67 H67 116.6 . . ?
C68 C67 C63 109.9(5) . . ?
C68 C67 C66 106.7(5) . . ?
C68 C67 H67 116.6 . . ?
N9 C68 C67 120.8(5) . . ?
N9 C68 C69 121.2(6) . . ?
C69 C68 C67 117.8(5) . . ?
C68 C69 C64 115.0(6) . . ?
C70 C69 C64 125.7(7) . . ?
C70 C69 C68 119.3(6) . . ?
C69 C70 H70 119.5 . . ?
C69 C70 C71 120.9(7) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 120.8 . . ?
C72 C71 C70 118.3(6) . . ?
C72 C71 H71 120.8 . . ?
N9 C72 C73 113.7(5) . . ?
C71 C72 N9 123.3(5) . . ?
C71 C72 C73 123.0(6) . . ?
N10 C73 S5 115.4(4) . . ?
N10 C73 C72 120.5(5) . . ?
C72 C73 S5 124.1(5) . . ?
N10 C74 H74 123.4 . . ?
C75 C74 N10 113.1(5) . . ?
C75 C74 H74 123.4 . . ?
C74 C75 S5 110.9(4) . . ?
C74 C75 C90 128.3(6) . 3_665 ?
C90 C75 S5 120.8(5) 3_665 . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C76 H76A 109.5 . . ?
C78 C76 H76B 109.5 . . ?
C78 C76 H76C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
C76 C78 C77 109.6(8) . . ?
C76 C78 C80 118.8(8) . . ?
C76 C78 C82 118.2(6) . . ?
C77 C78 C80 112.1(7) . . ?
C77 C78 C82 110.2(7) . . ?
C80 C78 C82 86.2(5) . . ?
H79A C79 H79B 108.0 . . ?
C80 C79 H79A 109.3 . . ?
C80 C79 H79B 109.3 . . ?
C80 C79 C84 111.5(6) . . ?
C84 C79 H79A 109.3 . . ?
C84 C79 H79B 109.3 . . ?
C78 C80 H80 115.4 . . ?
C79 C80 C78 112.3(6) . . ?
C79 C80 H80 115.4 . . ?
C79 C80 C81 106.7(7) . . ?
C81 C80 C78 88.5(6) . . ?
C81 C80 H80 115.4 . . ?
C80 C81 H81A 114.1 . . ?
C80 C81 H81B 114.1 . . ?
C80 C81 C82 87.4(5) . . ?
H81A C81 H81B 111.3 . . ?
C82 C81 H81A 114.1 . . ?
C82 C81 H81B 114.1 . . ?
C78 C82 H82 117.4 . . ?
C81 C82 C78 85.1(5) . . ?
C81 C82 H82 117.4 . . ?
C83 C82 C78 109.2(6) . . ?
C83 C82 C81 105.6(5) . . ?
C83 C82 H82 117.4 . . ?
N11 C83 C82 119.9(5) . . ?
N11 C83 C84 123.0(6) . . ?
C84 C83 C82 117.1(5) . . ?
C83 C84 C79 117.6(6) . . ?
C85 C84 C79 123.0(6) . . ?
C85 C84 C83 119.4(6) . . ?
C84 C85 H85 120.4 . . ?
C84 C85 C86 119.2(6) . . ?
C86 C85 H85 120.4 . . ?
C85 C86 H86 120.6 . . ?
C85 C86 C87 118.8(6) . . ?
C87 C86 H86 120.6 . . ?
N11 C87 C86 122.7(5) . . ?
N11 C87 C88 115.2(5) . . ?
C86 C87 C88 122.1(5) . . ?
N12 C88 S6 113.8(4) . . ?
N12 C88 C87 121.4(5) . . ?
C87 C88 S6 124.9(4) . . ?
N12 C89 H89 122.3 . . ?
C90 C89 N12 115.4(5) . . ?
C90 C89 H89 122.3 . . ?
C75 C90 S6 120.6(4) 2_655 . ?
C89 C90 S6 109.6(4) . . ?
C89 C90 C75 129.6(6) . 2_655 ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C91 H91A 109.5 . . ?
C93 C91 H91B 109.5 . . ?
C93 C91 H91C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
C91 C93 C95 120.5(8) . . ?
C91 C93 C97 118.3(6) . . ?
C92 C93 C91 106.9(8) . . ?
C92 C93 C95 113.2(7) . . ?
C92 C93 C97 111.4(7) . . ?
C95 C93 C97 85.4(6) . . ?
H94A C94 H94B 108.1 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C99 C94 H94A 109.5 . . ?
C99 C94 H94B 109.5 . . ?
C99 C94 C95 110.7(7) . . ?
C93 C95 H95 115.3 . . ?
C93 C95 C96 87.3(6) . . ?
C94 C95 C93 112.8(7) . . ?
C94 C95 H95 115.3 . . ?
C94 C95 C96 107.5(8) . . ?
C96 C95 H95 115.3 . . ?
C95 C96 H96A 114.4 . . ?
C95 C96 H96B 114.4 . . ?
H96A C96 H96B 111.6 . . ?
C97 C96 C95 85.2(6) . . ?
C97 C96 H96A 114.4 . . ?
C97 C96 H96B 114.4 . . ?
C93 C97 H97 116.1 . . ?
C96 C97 C93 87.5(5) . . ?
C96 C97 H97 116.1 . . ?
C98 C97 C93 110.1(6) . . ?
C98 C97 C96 107.2(6) . . ?
C98 C97 H97 116.1 . . ?
N13 C98 C97 120.9(5) . . ?
N13 C98 C99 122.5(6) . . ?
C99 C98 C97 116.5(5) . . ?
C98 C99 C94 118.7(7) . . ?
C100 C99 C94 122.7(7) . . ?
C100 C99 C98 118.6(6) . . ?
C99 C100 H100 120.2 . . ?
C99 C100 C101 119.7(7) . . ?
C101 C100 H100 120.2 . . ?
C100 C101 H101 120.5 . . ?
C102 C101 C100 119.1(7) . . ?
C102 C101 H101 120.5 . . ?
N13 C102 C101 122.5(6) . . ?
N13 C102 C103 115.0(5) . . ?
C101 C102 C103 122.5(6) . . ?
N14 C103 S7 114.0(4) . . ?
N14 C103 C102 120.7(5) . . ?
C102 C103 S7 125.3(4) . . ?
N14 C104 H104 122.3 . . ?
N14 C104 C105 115.4(5) . . ?
C105 C104 H104 122.3 . . ?
C104 C105 S7 109.0(4) . . ?
C104 C105 C106 128.1(5) . . ?
C106 C105 S7 122.9(5) . . ?
C105 C106 S8 120.7(4) . . ?
C107 C106 S8 110.0(4) . . ?
C107 C106 C105 129.3(6) . . ?
N15 C107 H107 123.0 . . ?
C106 C107 N15 114.1(5) . . ?
C106 C107 H107 123.0 . . ?
N15 C108 S8 114.7(4) . . ?
N15 C108 C109 121.3(5) . 3_665 ?
C109 C108 S8 124.0(4) 3_665 . ?
N16 C109 C108 115.2(5) . 2_655 ?
N16 C109 C110 122.3(5) . . ?
C110 C109 C108 122.5(5) . 2_655 ?
C109 C110 H110 120.6 . . ?
C111 C110 C109 118.8(6) . . ?
C111 C110 H110 120.6 . . ?
C110 C111 H111 120.2 . . ?
C110 C111 C112 119.5(5) . . ?
C112 C111 H111 120.2 . . ?
C111 C112 C113 119.2(5) . . ?
C111 C112 C117 124.0(5) . . ?
C113 C112 C117 116.8(5) . . ?
N16 C113 C112 122.0(5) . . ?
N16 C113 C114 121.6(5) . . ?
C112 C113 C114 116.4(5) . . ?
C113 C114 H114 116.0 . . ?
C113 C114 C115 108.8(5) . . ?
C113 C114 C118 108.7(5) . . ?
C115 C114 H114 116.0 . . ?
C115 C114 C118 87.9(4) . . ?
C118 C114 H114 116.0 . . ?
C114 C115 H11A 114.2 . . ?
C114 C115 H11B 114.2 . . ?
C114 C115 C116 86.4(5) . . ?
H11A C115 H11B 111.4 . . ?
C116 C115 H11A 114.2 . . ?
C116 C115 H11B 114.2 . . ?
C115 C116 H116 114.9 . . ?
C115 C116 C118 88.0(5) . . ?
C117 C116 C115 108.3(5) . . ?
C117 C116 H116 114.9 . . ?
C117 C116 C118 112.8(5) . . ?
C118 C116 H116 114.9 . . ?
C112 C117 H11C 109.4 . . ?
C112 C117 H11D 109.4 . . ?
C116 C117 C112 111.1(5) . . ?
C116 C117 H11C 109.4 . . ?
C116 C117 H11D 109.4 . . ?
H11C C117 H11D 108.0 . . ?
C116 C118 C114 83.7(5) . . ?
C119 C118 C114 117.9(5) . . ?
C119 C118 C116 117.6(6) . . ?
C120 C118 C114 111.9(6) . . ?
C120 C118 C116 112.6(6) . . ?
C120 C118 C119 110.7(7) . . ?
C118 C119 H11E 109.5 . . ?
C118 C119 H11F 109.5 . . ?
C118 C119 H11G 109.5 . . ?
H11E C119 H11F 109.5 . . ?
H11E C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O1 Cl1 O3 107.0(6) . . ?
O1 Cl1 O4 113.0(5) . . ?
O2 Cl1 O1 111.7(5) . . ?
O2 Cl1 O3 106.1(6) . . ?
O2 Cl1 O4 112.4(5) . . ?
O4 Cl1 O3 106.0(5) . . ?
O5 Cl2 O8 109.4(4) . . ?
O6 Cl2 O5 106.2(5) . . ?
O6 Cl2 O8 109.8(5) . . ?
O7 Cl2 O5 108.8(6) . . ?
O7 Cl2 O6 112.3(5) . . ?
O7 Cl2 O8 110.2(6) . . ?
O9 Cl3 O9 112.8(4) . 3 ?
O9 Cl3 O9 112.8(4) . 2 ?
O9 Cl3 O9 112.8(4) 3 2 ?
O10 Cl3 O9 105.9(5) . 2 ?
O10 Cl3 O9 105.9(5) . . ?
O10 Cl3 O9 105.9(5) . 3 ?
O11 Cl4 O13 104.3(6) . . ?
O12 Cl4 O11 112.0(6) . . ?
O12 Cl4 O13 108.3(5) . . ?
O14 Cl4 O11 112.8(6) . . ?
O14 Cl4 O12 113.3(6) . . ?
O14 Cl4 O13 105.5(6) . . ?
O15 Cl5 O16 115.2(5) . . ?
O15 Cl5 O17 115.7(5) . . ?
O15 Cl5 O18 104.2(6) . . ?
O16 Cl5 O17 114.2(4) . . ?
O16 Cl5 O18 102.8(6) . . ?
O17 Cl5 O18 102.3(5) . . ?
O19 Cl6 O20 104.4(6) . . ?
O19 Cl6 O21 110.4(5) . . ?
O21 Cl6 O20 107.9(5) . . ?
O22 Cl6 O19 113.0(6) . . ?
O22 Cl6 O20 108.3(6) . . ?
O22 Cl6 O21 112.4(5) . . ?
N1S C1S C2S 180.000(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H3SA C3S H3SB 108.1 . . ?
Cl7 C3S H3SA 109.5 . . ?
Cl7 C3S H3SB 109.5 . . ?
Cl8 C3S H3SA 109.5 . . ?
Cl8 C3S H3SB 109.5 . . ?
Cl8 C3S Cl7 110.5(7) . . ?

####################################################################### 
# 
# 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_021512a_luwei
_database_code_depnum_ccdc_archive 'CCDC 1059345'
_audit_update_record             
;
2015-04-13 deposited with the CCDC.
2015-06-05 downloaded from the CCDC.
;
_audit_creation_date             
;
'Thu Mar 12 10:56:41 2015'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C78 H90 N12 Ni2, 4(Cl O4), 4.5(C2 H3 N)'
_chemical_formula_sum            'C87 H103.50 Cl4 N16.50 Ni2 O16'
_chemical_formula_weight         1895.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   12.5581(5)
_cell_length_b                   12.6724(4)
_cell_length_c                   29.7591(9)
_cell_angle_alpha                89.099(2)
_cell_angle_beta                 81.233(3)
_cell_angle_gamma                76.182(3)
_cell_volume                     4544.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17632
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.6697
_cell_measurement_theta_min      3.0032
_cell_oxdiff_angle_alpha         89.099(2)
_cell_oxdiff_angle_beta          81.233(3)
_cell_oxdiff_angle_gamma         76.182(3)
_cell_oxdiff_length_a            12.5581(5)
_cell_oxdiff_length_b            12.6724(4)
_cell_oxdiff_length_c            29.7591(9)
_cell_oxdiff_measurement_reflns_used 17633
_cell_oxdiff_volume              4544.0(3)
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1986
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34361
_diffrn_reflns_theta_full        71.81
_diffrn_reflns_theta_max         71.81
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00   19.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00    1.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   63.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -155.0000  143.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   65.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega  -71.00   -4.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   37.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega -109.00  -82.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000 -155.0000  143.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega  -76.00  -21.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   69.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   82.00  122.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  155.0000 -143.0000 40

#__ type_ start__ end____ width___ exp.time_
 10 omega   74.00  108.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega -112.00  -15.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000  -60.0000 97

#__ type_ start__ end____ width___ exp.time_
 12 omega -137.00   -9.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000    0.0000 -120.0000 128

#__ type_ start__ end____ width___ exp.time_
 13 omega   92.00  164.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   64.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega   46.00   72.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00  110.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -78.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   79.00  104.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -131.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   41.00   82.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00   69.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega   37.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 23 omega   87.00  134.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  136.0000 47

#__ type_ start__ end____ width___ exp.time_
 24 omega   48.00   74.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   41.00   71.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
 26 omega   42.00   67.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   41.00   66.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   37.00   63.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 29 omega   50.00   83.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 30 omega  108.00  134.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   -5.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   47.00  104.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   -5.0000 57

#__ type_ start__ end____ width___ exp.time_
 32 omega   39.00   72.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 33 omega   43.00   83.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
 34 omega   88.00  178.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 35 omega   39.00   70.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  136.0000 31

#__ type_ start__ end____ width___ exp.time_
 36 omega   40.00   65.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -131.0000 25

#__ type_ start__ end____ width___ exp.time_
 37 omega  108.00  134.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 38 omega  142.00  168.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   43.00  120.00   1.0000   48.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000   60.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0003540000
_diffrn_orient_matrix_UB_12      -0.0335961000
_diffrn_orient_matrix_UB_13      -0.0494937000
_diffrn_orient_matrix_UB_21      0.0953903000
_diffrn_orient_matrix_UB_22      0.0553520000
_diffrn_orient_matrix_UB_23      -0.0161540000
_diffrn_orient_matrix_UB_31      0.0851088000
_diffrn_orient_matrix_UB_32      -0.1071810000
_diffrn_orient_matrix_UB_33      0.0058523000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                20270
_reflns_number_total             20982
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.482
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2396
_refine_ls_number_reflns         20982
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1129P)²+3.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1502
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.26439(5) 0.69679(5) 0.89220(2) 0.01617(15) Uani 1 d . . . .
Ni2 Ni 0.35472(6) 0.57063(6) 0.77274(2) 0.01716(15) Uani 1 d . . . .
Ni3 Ni 0.58305(5) 0.15362(5) 0.38300(2) 0.01480(14) Uani 1 d . . . .
Ni4 Ni 0.75021(5) 0.09498(5) 0.26337(2) 0.01535(15) Uani 1 d . . . .
Cl1 Cl 0.76090(9) 0.67735(10) 0.83727(4) 0.0308(2) Uani 1 d . . . .
O1 O 0.7019(5) 0.7041(6) 0.8001(2) 0.0775(19) Uani 1 d . . . .
O2 O 0.7855(4) 0.5623(4) 0.8425(3) 0.0710(18) Uani 1 d . . . .
O3 O 0.8608(3) 0.7143(4) 0.82953(18) 0.0509(12) Uani 1 d . . . .
O4 O 0.6927(4) 0.7288(5) 0.87735(18) 0.0616(14) Uani 1 d . . . .
Cl2 Cl 0.98956(12) 0.02526(13) 0.76136(5) 0.0441(3) Uani 1 d . . . .
O5 O 0.9839(4) -0.0840(4) 0.77715(19) 0.0573(12) Uani 1 d . . . .
O6 O 1.1037(4) 0.0207(4) 0.74358(18) 0.0524(11) Uani 1 d . . . .
O7 O 0.9462(8) 0.0957(7) 0.7991(3) 0.103(3) Uani 1 d . . . .
O8 O 0.9203(6) 0.0476(6) 0.7266(2) 0.0755(17) Uani 1 d . . . .
Cl3 Cl 0.5990(7) 0.2330(6) 0.9456(3) 0.0304(13) Uani 0.60 d A 1 D U
O9 O 0.5068(8) 0.3130(7) 0.9319(3) 0.054(2) Uani 0.60 d A 1 D U
O10 O 0.6548(8) 0.1662(8) 0.9062(3) 0.066(2) Uani 0.60 d A 1 D U
O11 O 0.6762(8) 0.2823(9) 0.9636(3) 0.047(2) Uani 0.60 d A 1 D U
O12 O 0.5577(9) 0.1681(9) 0.9802(3) 0.065(2) Uani 0.60 d A 1 D U
Cl3A Cl 0.5999(13) 0.2336(12) 0.9507(5) 0.050(3) Uani 0.40 d B 2 D U
O9A O 0.530(2) 0.266(2) 0.9171(7) 0.101(5) Uani 0.40 d B 2 D U
O10A O 0.6386(16) 0.1185(12) 0.9485(7) 0.085(4) Uani 0.40 d B 2 D U
O11A O 0.685(2) 0.289(2) 0.9460(10) 0.099(6) Uani 0.40 d B 2 D U
O12A O 0.5196(12) 0.2543(14) 0.9915(5) 0.066(3) Uani 0.40 d B 2 D U
Cl4 Cl 0.02672(11) 0.40444(13) 0.57430(5) 0.0410(3) Uani 1 d . . . .
O13 O 0.0493(9) 0.4880(7) 0.5443(3) 0.118(3) Uani 1 d . . . .
O14 O -0.0398(5) 0.3462(7) 0.55667(18) 0.083(2) Uani 1 d . . . .
O15 O 0.1338(5) 0.3359(7) 0.5755(2) 0.094(3) Uani 1 d . . . .
O16 O -0.0172(5) 0.4423(8) 0.6190(2) 0.101(3) Uani 1 d . . . .
Cl5 Cl 0.71633(12) 0.60764(11) 0.07548(5) 0.0384(3) Uani 1 d . . . .
O17 O 0.7137(9) 0.7148(6) 0.0891(3) 0.106(3) Uani 1 d . . . .
O18 O 0.7464(8) 0.5962(7) 0.0268(2) 0.095(2) Uani 1 d . . . .
O19 O 0.6081(6) 0.5874(7) 0.0834(2) 0.091(2) Uani 1 d . . . .
O20 O 0.7895(7) 0.5276(7) 0.0959(3) 0.094(2) Uani 1 d . . . .
Cl6 Cl 0.71103(10) 0.58281(10) 0.31670(5) 0.0346(3) Uani 1 d . . . .
O21 O 0.7319(5) 0.6836(4) 0.3268(2) 0.0629(14) Uani 1 d . . . .
O22 O 0.7468(4) 0.5032(5) 0.34953(19) 0.0599(13) Uani 1 d . . . .
O23 O 0.5951(4) 0.5943(4) 0.3165(2) 0.0607(14) Uani 1 d . . . .
O24 O 0.7717(4) 0.5442(4) 0.27319(16) 0.0538(11) Uani 1 d . . . .
Cl7 Cl 0.30763(12) 0.45214(11) 0.20717(5) 0.0410(3) Uani 0.60 d C 1 D U
O25 O 0.3627(9) 0.5328(9) 0.1906(5) 0.070(3) Uani 0.60 d C 1 D U
O26 O 0.3799(7) 0.3594(7) 0.2244(3) 0.0487(19) Uani 0.60 d C 1 D U
O27 O 0.2560(14) 0.4216(11) 0.1736(4) 0.093(3) Uani 0.60 d C 1 D U
O28 O 0.2215(8) 0.4940(10) 0.2450(3) 0.083(3) Uani 0.60 d C 1 D U
Cl7A Cl 0.30763(12) 0.45214(11) 0.20717(5) 0.0410(3) Uani 0.40 d D 2 D U
O25A O 0.3559(19) 0.5341(16) 0.2202(9) 0.095(5) Uani 0.40 d D 2 D U
O26A O 0.3284(19) 0.3589(14) 0.2330(7) 0.081(5) Uani 0.40 d D 2 D U
O27A O 0.3547(15) 0.4223(16) 0.1612(4) 0.082(4) Uani 0.40 d D 2 D U
O28A O 0.1927(11) 0.4921(16) 0.2008(7) 0.085(4) Uani 0.40 d D 2 D U
Cl8 Cl 0.0233(5) 0.7833(6) 0.3939(3) 0.0343(13) Uani 0.40 d E 1 D U
O29 O 0.0252(13) 0.8877(10) 0.4133(6) 0.055(4) Uani 0.40 d E 1 D U
O30 O 0.0943(13) 0.7716(17) 0.3503(4) 0.074(4) Uani 0.40 d E 1 D U
O31 O 0.0724(16) 0.6978(14) 0.4218(7) 0.079(5) Uani 0.40 d E 1 D U
O32 O -0.0864(8) 0.7797(12) 0.3902(6) 0.077(4) Uani 0.40 d E 1 D U
Cl8A Cl 0.0583(4) 0.7846(4) 0.39725(16) 0.0403(9) Uani 0.60 d F 2 D U
O29A O -0.0112(11) 0.8791(9) 0.4206(4) 0.079(4) Uani 0.60 d F 2 D U
O30A O 0.0465(9) 0.7871(9) 0.3503(2) 0.059(2) Uani 0.60 d F 2 D U
O31A O 0.0439(9) 0.6840(8) 0.4161(4) 0.056(2) Uani 0.60 d F 2 D U
O32A O 0.1736(7) 0.7857(9) 0.3998(4) 0.076(3) Uani 0.60 d F 2 D U
N1 N 0.2526(3) 0.8726(3) 0.89610(13) 0.0213(7) Uani 1 d . . . .
N2 N 0.2046(3) 0.7537(3) 0.83258(11) 0.0157(7) Uani 1 d . . . .
N3 N 0.2060(3) 0.6795(3) 0.79857(12) 0.0173(7) Uani 1 d . . . .
N4 N 0.2284(3) 0.5012(3) 0.74906(12) 0.0196(7) Uani 1 d . . . .
N5 N 0.3923(3) 0.6846(3) 0.72175(12) 0.0214(7) Uani 1 d . . . .
N6 N 0.4329(3) 0.6675(3) 0.80670(12) 0.0190(7) Uani 1 d . . . .
N7 N 0.4235(3) 0.6667(3) 0.85390(13) 0.0205(7) Uani 1 d . . . .
N8 N 0.3707(3) 0.6266(3) 0.94080(13) 0.0214(7) Uani 1 d . . . .
N9 N 0.0989(3) 0.6803(3) 0.92085(12) 0.0176(7) Uani 1 d . . . .
N10 N 0.2628(3) 0.5397(3) 0.86973(11) 0.0168(7) Uani 1 d . . . .
N11 N 0.3415(3) 0.4882(3) 0.83359(11) 0.0168(7) Uani 1 d . . . .
N12 N 0.5047(3) 0.4384(3) 0.76388(13) 0.0216(7) Uani 1 d . . . .
N13 N 0.6820(3) 0.1796(3) 0.43551(12) 0.0177(7) Uani 1 d . . . .
N14 N 0.6945(3) 0.2371(3) 0.34858(12) 0.0161(7) Uani 1 d . . . .
N15 N 0.7091(3) 0.2403(3) 0.30145(12) 0.0174(7) Uani 1 d . . . .
N16 N 0.6975(3) 0.2179(3) 0.21446(12) 0.0190(7) Uani 1 d . . . .
N17 N 0.9280(3) 0.0842(3) 0.26009(13) 0.0209(7) Uani 1 d . . . .
N18 N 0.7871(3) 0.0175(3) 0.32380(12) 0.0148(6) Uani 1 d . . . .
N19 N 0.7007(3) 0.0118(3) 0.35893(11) 0.0153(6) Uani 1 d . . . .
N20 N 0.5062(3) 0.0259(3) 0.41038(12) 0.0196(7) Uani 1 d . . . .
N21 N 0.4467(3) 0.2998(3) 0.38776(12) 0.0178(7) Uani 1 d . . . .
N22 N 0.5220(3) 0.1526(3) 0.32136(11) 0.0148(6) Uani 1 d . . . .
N23 N 0.5858(3) 0.0850(3) 0.28553(11) 0.0165(7) Uani 1 d . . . .
N24 N 0.7430(3) -0.0601(3) 0.23342(12) 0.0172(7) Uani 1 d . . . .
N25 N 1.0626(8) 0.3010(8) 0.9524(4) 0.090(3) Uani 1 d . . . .
N26 N 1.0650(6) 0.3222(5) 0.8389(3) 0.0653(18) Uani 1 d . . . .
N27 N 0.7002(13) 0.6638(9) 0.4999(6) 0.148(6) Uani 1 d . . . .
N28 N 0.5133(6) 0.9826(5) 0.8045(3) 0.0623(17) Uani 1 d . . . .
N29 N 0.0116(5) 0.3251(5) 0.3509(2) 0.0538(15) Uani 1 d . . . .
N30 N 0.0164(17) 0.9047(11) 0.5587(6) 0.173(8) Uani 1 d . . . .
N31 N 0.3713(6) 0.9183(7) 0.2032(3) 0.0706(19) Uani 1 d . . . .
N32 N 0.2248(7) 0.0494(6) 0.6066(3) 0.0704(19) Uani 1 d . . . .
N33 N 0.3619(5) 0.8840(6) 0.3223(3) 0.0649(18) Uani 1 d . . . .
C1 C 0.5091(5) 0.9194(7) 0.9377(3) 0.0567(19) Uani 1 d . . . .
H1A H 0.5686 0.9484 0.9466 0.085 Uiso 1 calc . . GR .
H1B H 0.4768 0.9640 0.9136 0.085 Uiso 1 calc . . GR .
H1C H 0.5394 0.8443 0.9263 0.085 Uiso 1 calc . . GR .
C2 C 0.4708(7) 0.8580(7) 1.0165(3) 0.067(2) Uani 1 d . . . .
H2A H 0.5390 0.8790 1.0206 0.100 Uiso 1 calc . . R .
H2B H 0.4878 0.7800 1.0093 0.100 Uiso 1 calc . . R .
H2C H 0.4173 0.8741 1.0446 0.100 Uiso 1 calc . . R .
C3 C 0.4215(5) 0.9215(5) 0.9778(2) 0.0466(15) Uani 1 d . . . .
C4 C 0.3118(5) 1.1066(5) 0.9560(2) 0.0456(15) Uani 1 d . . . .
H4A H 0.3774 1.1328 0.9422 0.055 Uiso 1 calc . . R .
H4B H 0.2518 1.1706 0.9674 0.055 Uiso 1 calc . . R .
C5 C 0.3412(5) 1.0344(5) 0.9951(2) 0.0455(15) Uani 1 d . . . .
H5 H 0.3633 1.0703 1.0207 0.055 Uiso 1 calc . . R .
C6 C 0.2486(5) 0.9738(5) 1.0091(2) 0.0431(14) Uani 1 d . . . .
H6A H 0.1740 1.0147 1.0038 0.052 Uiso 1 calc . . R .
H6B H 0.2466 0.9443 1.0401 0.052 Uiso 1 calc . . R .
C7 C 0.3112(5) 0.8895(4) 0.97054(19) 0.0330(11) Uani 1 d . . . .
H7 H 0.3087 0.8121 0.9763 0.040 Uiso 1 calc . . R .
C8 C 0.2791(4) 0.9343(4) 0.92673(17) 0.0270(10) Uani 1 d . . . .
C9 C 0.2744(4) 1.0465(4) 0.92049(19) 0.0316(11) Uani 1 d . . . .
C10 C 0.2353(5) 1.0955(4) 0.8819(2) 0.0358(12) Uani 1 d . . . .
H10 H 0.2298 1.1708 0.8771 0.043 Uiso 1 calc . . R .
C11 C 0.2049(4) 1.0330(4) 0.85060(19) 0.0316(11) Uani 1 d . . . .
H11 H 0.1757 1.0651 0.8246 0.038 Uiso 1 calc . . R .
C12 C 0.2177(4) 0.9231(4) 0.85797(16) 0.0233(9) Uani 1 d . . . .
C13 C 0.1963(3) 0.8541(4) 0.82303(15) 0.0198(8) Uani 1 d . . . .
H13 H 0.1774 0.8822 0.7948 0.024 Uiso 1 calc . . R .
C14 C 0.1151(4) 0.6569(4) 0.79222(14) 0.0217(9) Uani 1 d . . . .
H14 H 0.0450 0.7010 0.8051 0.026 Uiso 1 calc . . R .
C15 C 0.1241(4) 0.5609(4) 0.76449(15) 0.0222(9) Uani 1 d . . . .
C16 C 0.0288(4) 0.5312(4) 0.75686(18) 0.0304(10) Uani 1 d . . . .
H16 H -0.0427 0.5755 0.7678 0.036 Uiso 1 calc . . R .
C17 C 0.0408(5) 0.4348(5) 0.7328(2) 0.0363(12) Uani 1 d . . . .
H17 H -0.0232 0.4127 0.7271 0.044 Uiso 1 calc . . R .
C18 C 0.1446(5) 0.3713(4) 0.71743(18) 0.0315(11) Uani 1 d . . . .
C19 C 0.2376(4) 0.4105(4) 0.72500(15) 0.0239(9) Uani 1 d . . . .
C20 C 0.3489(4) 0.3442(4) 0.70261(16) 0.0282(10) Uani 1 d . . . .
H20 H 0.4147 0.3735 0.7056 0.034 Uiso 1 calc . . R .
C21 C 0.3355(5) 0.3139(5) 0.65338(18) 0.0377(12) Uani 1 d . . . .
H21A H 0.2815 0.3696 0.6394 0.045 Uiso 1 calc . . R .
H21B H 0.4065 0.2901 0.6325 0.045 Uiso 1 calc . . R .
C22 C 0.2882(6) 0.2197(5) 0.6749(2) 0.0442(14) Uani 1 d . . . .
H22 H 0.3073 0.1510 0.6563 0.053 Uiso 1 calc . . R .
C23 C 0.1662(6) 0.2647(5) 0.6919(3) 0.0493(16) Uani 1 d . . . .
H23A H 0.1249 0.2752 0.6658 0.059 Uiso 1 calc . . R .
H23B H 0.1381 0.2115 0.7122 0.059 Uiso 1 calc . . R .
C24 C 0.3586(5) 0.2211(4) 0.7143(2) 0.0381(12) Uani 1 d . . . .
C25 C 0.3131(6) 0.1926(5) 0.7617(2) 0.0474(15) Uani 1 d . . . .
H25A H 0.3243 0.1136 0.7637 0.071 Uiso 1 calc . . R .
H25B H 0.2336 0.2270 0.7683 0.071 Uiso 1 calc . . R .
H25C H 0.3517 0.2188 0.7838 0.071 Uiso 1 calc . . R .
C26 C 0.4788(5) 0.1544(5) 0.7017(3) 0.0467(15) Uani 1 d . . . .
H26A H 0.4827 0.0781 0.7090 0.070 Uiso 1 calc . . R .
H26B H 0.5270 0.1824 0.7191 0.070 Uiso 1 calc . . R .
H26C H 0.5035 0.1604 0.6691 0.070 Uiso 1 calc . . R .
C27 C 0.1421(5) 0.8000(5) 0.6684(2) 0.0416(13) Uani 1 d . . . .
H27A H 0.0804 0.8379 0.6531 0.062 Uiso 1 calc . . R .
H27B H 0.1916 0.8481 0.6708 0.062 Uiso 1 calc . . R .
H27C H 0.1129 0.7797 0.6989 0.062 Uiso 1 calc . . R .
C28 C 0.1273(6) 0.6295(6) 0.6314(2) 0.0479(15) Uani 1 d . . . .
H28A H 0.0637 0.6757 0.6196 0.072 Uiso 1 calc . . R .
H28B H 0.1012 0.5962 0.6596 0.072 Uiso 1 calc . . R .
H28C H 0.1665 0.5724 0.6089 0.072 Uiso 1 calc . . R .
C29 C 0.2060(5) 0.6984(5) 0.64105(18) 0.0358(12) Uani 1 d . . . .
C30 C 0.3557(6) 0.7947(5) 0.60524(19) 0.0427(14) Uani 1 d . . . .
H30A H 0.4201 0.7863 0.5807 0.051 Uiso 1 calc . . R .
H30B H 0.3077 0.8686 0.6035 0.051 Uiso 1 calc . . R .
C31 C 0.2899(5) 0.7095(4) 0.59820(17) 0.0363(12) Uani 1 d . . . .
H31 H 0.2613 0.7122 0.5685 0.044 Uiso 1 calc . . R .
C32 C 0.3637(6) 0.5975(5) 0.60970(17) 0.0387(13) Uani 1 d . . . .
H32A H 0.3456 0.5338 0.5966 0.046 Uiso 1 calc . . R .
H32B H 0.4445 0.5929 0.6038 0.046 Uiso 1 calc . . R .
C33 C 0.3094(5) 0.6254(4) 0.65990(16) 0.0281(10) Uani 1 d . . . .
H33 H 0.2954 0.5630 0.6790 0.034 Uiso 1 calc . . R .
C34 C 0.3689(4) 0.6979(4) 0.67942(16) 0.0273(10) Uani 1 d . . . .
C35 C 0.3961(5) 0.7819(4) 0.65093(17) 0.0351(12) Uani 1 d . . . .
C36 C 0.4517(6) 0.8502(5) 0.66763(19) 0.0414(13) Uani 1 d . . . .
H36 H 0.4727 0.9060 0.6492 0.050 Uiso 1 calc . . R .
C37 C 0.4770(5) 0.8371(5) 0.71151(19) 0.0373(12) Uani 1 d . . . .
H37 H 0.5149 0.8843 0.7234 0.045 Uiso 1 calc . . R .
C38 C 0.4470(4) 0.7559(4) 0.73752(16) 0.0267(10) Uani 1 d . . . .
C39 C 0.4625(4) 0.7467(4) 0.78473(16) 0.0254(9) Uani 1 d . . . .
H39 H 0.4931 0.7968 0.7989 0.030 Uiso 1 calc . . R .
C40 C 0.5037(4) 0.6168(4) 0.87338(15) 0.0198(8) Uani 1 d . . . .
H40 H 0.5764 0.5922 0.8570 0.024 Uiso 1 calc . . R .
C41 C 0.4798(4) 0.5989(4) 0.92165(15) 0.0220(9) Uani 1 d . . . .
C42 C 0.5640(4) 0.5491(4) 0.94540(17) 0.0270(10) Uani 1 d . . . .
H42 H 0.6393 0.5334 0.9312 0.032 Uiso 1 calc . . R .
C43 C 0.5361(4) 0.5224(5) 0.99058(18) 0.0328(11) Uani 1 d . . . .
H43 H 0.5926 0.4877 1.0075 0.039 Uiso 1 calc . . R .
C44 C 0.4281(4) 0.5462(4) 1.01045(16) 0.0295(10) Uani 1 d . . . .
C45 C 0.3456(4) 0.6024(4) 0.98413(15) 0.0214(9) Uani 1 d . . . .
C46 C 0.2291(4) 0.6316(4) 1.00839(15) 0.0265(10) Uani 1 d . . . .
H46 H 0.1722 0.6762 0.9912 0.032 Uiso 1 calc . . R .
C47 C 0.2323(5) 0.6752(5) 1.05682(17) 0.0373(12) Uani 1 d . . . .
H47A H 0.2912 0.7143 1.0581 0.045 Uiso 1 calc . . R .
H47B H 0.1596 0.7171 1.0726 0.045 Uiso 1 calc . . R .
C48 C 0.2631(5) 0.5547(5) 1.07039(17) 0.0394(13) Uani 1 d . . . .
H48 H 0.2320 0.5390 1.1021 0.047 Uiso 1 calc . . R .
C49 C 0.3872(5) 0.5127(6) 1.05748(18) 0.0409(13) Uani 1 d . . . .
H49A H 0.4252 0.5409 1.0797 0.049 Uiso 1 calc . . R .
H49B H 0.4064 0.4324 1.0588 0.049 Uiso 1 calc . . R .
C50 C 0.1998(5) 0.5285(5) 1.03229(17) 0.0337(11) Uani 1 d . . . .
C51 C 0.2418(5) 0.4200(5) 1.0069(2) 0.0417(13) Uani 1 d . . . .
H51A H 0.2182 0.3630 1.0257 0.063 Uiso 1 calc . . R .
H51B H 0.3230 0.4029 1.0003 0.063 Uiso 1 calc . . R .
H51C H 0.2113 0.4240 0.9783 0.063 Uiso 1 calc . . R .
C52 C 0.0754(5) 0.5468(6) 1.0481(2) 0.0479(15) Uani 1 d . . . .
H52A H 0.0597 0.4813 1.0628 0.072 Uiso 1 calc . . R .
H52B H 0.0360 0.5625 1.0218 0.072 Uiso 1 calc . . R .
H52C H 0.0504 0.6083 1.0698 0.072 Uiso 1 calc . . R .
C53 C -0.0989(5) 0.9485(5) 0.90179(18) 0.0331(11) Uani 1 d . . . .
H53A H -0.1578 1.0128 0.8978 0.050 Uiso 1 calc . . R .
H53B H -0.1248 0.8827 0.8977 0.050 Uiso 1 calc . . R .
H53C H -0.0332 0.9481 0.8792 0.050 Uiso 1 calc . . R .
C54 C -0.0491(5) 1.0614(4) 0.9582(2) 0.0373(12) Uani 1 d . . . .
H54A H -0.1091 1.1184 0.9491 0.056 Uiso 1 calc . . R .
H54B H 0.0219 1.0671 0.9407 0.056 Uiso 1 calc . . R .
H54C H -0.0470 1.0702 0.9907 0.056 Uiso 1 calc . . R .
C55 C -0.0691(4) 0.9514(4) 0.94936(16) 0.0260(10) Uani 1 d . . . .
C56 C -0.1885(4) 0.8196(4) 0.97746(18) 0.0310(10) Uani 1 d . . . .
H56A H -0.2252 0.7910 1.0052 0.037 Uiso 1 calc . . R .
H56B H -0.2443 0.8436 0.9569 0.037 Uiso 1 calc . . R .
C57 C -0.1465(4) 0.9163(4) 0.99032(16) 0.0275(10) Uani 1 d . . . .
H57 H -0.2035 0.9768 1.0075 0.033 Uiso 1 calc . . R .
C58 C -0.0416(4) 0.8705(4) 1.01284(16) 0.0291(10) Uani 1 d . . . .
H58A H -0.0418 0.8017 1.0290 0.035 Uiso 1 calc . . R .
H58B H -0.0218 0.9242 1.0319 0.035 Uiso 1 calc . . R .
C59 C 0.0245(4) 0.8554(4) 0.96328(15) 0.0219(9) Uani 1 d . . . .
H59 H 0.1012 0.8674 0.9592 0.026 Uiso 1 calc . . R .
C60 C 0.0126(4) 0.7510(4) 0.94464(14) 0.0198(8) Uani 1 d . . . .
C61 C -0.0956(4) 0.7306(4) 0.95424(15) 0.0240(9) Uani 1 d . . . .
C62 C -0.1115(4) 0.6335(5) 0.94019(18) 0.0315(11) Uani 1 d . . . .
H62 H -0.1826 0.6180 0.9463 0.038 Uiso 1 calc . . R .
C63 C -0.0212(4) 0.5581(4) 0.91669(17) 0.0288(10) Uani 1 d . . . .
H63 H -0.0293 0.4896 0.9072 0.035 Uiso 1 calc . . R .
C64 C 0.0803(4) 0.5848(4) 0.90744(15) 0.0203(8) Uani 1 d . . . .
C65 C 0.1710(4) 0.5116(4) 0.87876(14) 0.0195(8) Uani 1 d . . . .
H65 H 0.1622 0.4452 0.8672 0.023 Uiso 1 calc . . R .
C66 C 0.4241(4) 0.4132(4) 0.84100(14) 0.0204(8) Uani 1 d . . . .
H66 H 0.4269 0.3801 0.8698 0.025 Uiso 1 calc . . R .
C67 C 0.5150(4) 0.3802(4) 0.80281(15) 0.0241(9) Uani 1 d . . . .
C68 C 0.6046(4) 0.2979(4) 0.80759(17) 0.0311(11) Uani 1 d . . . .
H68 H 0.6079 0.2603 0.8354 0.037 Uiso 1 calc . . R .
C69 C 0.6923(5) 0.2688(5) 0.77107(19) 0.0357(12) Uani 1 d . . . .
H69 H 0.7551 0.2112 0.7736 0.043 Uiso 1 calc . . R .
C70 C 0.6845(4) 0.3258(4) 0.73188(17) 0.0273(10) Uani 1 d . . . .
C71 C 0.5873(4) 0.4104(4) 0.72907(16) 0.0232(9) Uani 1 d . . . .
C72 C 0.5836(4) 0.4648(4) 0.68389(15) 0.0271(10) Uani 1 d . . . .
H72 H 0.5144 0.5212 0.6808 0.033 Uiso 1 calc . . R .
C73 C 0.6225(4) 0.3728(5) 0.64634(17) 0.0326(11) Uani 1 d . . . .
H73A H 0.6028 0.3036 0.6555 0.039 Uiso 1 calc . . R .
H73B H 0.6016 0.3953 0.6162 0.039 Uiso 1 calc . . R .
C74 C 0.7419(4) 0.3757(5) 0.65129(17) 0.0335(11) Uani 1 d . . . .
H74 H 0.7965 0.3628 0.6226 0.040 Uiso 1 calc . . R .
C75 C 0.7752(4) 0.3029(5) 0.69093(18) 0.0342(11) Uani 1 d . . . .
H75A H 0.7899 0.2257 0.6813 0.041 Uiso 1 calc . . R .
H75B H 0.8444 0.3159 0.6994 0.041 Uiso 1 calc . . R .
C76 C 0.6969(4) 0.4966(4) 0.66723(17) 0.0317(11) Uani 1 d . . . .
C77 C 0.6884(5) 0.5717(5) 0.6266(2) 0.0439(14) Uani 1 d . . . .
H77A H 0.7600 0.5898 0.6170 0.066 Uiso 1 calc . . R .
H77B H 0.6312 0.6386 0.6354 0.066 Uiso 1 calc . . R .
H77C H 0.6687 0.5351 0.6015 0.066 Uiso 1 calc . . R .
C78 C 0.7507(5) 0.5443(5) 0.7021(2) 0.0416(13) Uani 1 d . . . .
H78A H 0.8200 0.5603 0.6871 0.062 Uiso 1 calc . . R .
H78B H 0.7666 0.4918 0.7261 0.062 Uiso 1 calc . . R .
H78C H 0.7001 0.6115 0.7154 0.062 Uiso 1 calc . . R .
C79 C 0.7497(5) -0.0773(5) 0.5033(2) 0.0401(12) Uani 1 d . . . .
H79A H 0.7310 -0.1222 0.4805 0.060 Uiso 1 calc . . R .
H79B H 0.7876 -0.1244 0.5253 0.060 Uiso 1 calc . . R .
H79C H 0.7986 -0.0334 0.4881 0.060 Uiso 1 calc . . R .
C80 C 0.5600(5) -0.0719(5) 0.5439(2) 0.0420(13) Uani 1 d . . . .
H80A H 0.5583 -0.1212 0.5191 0.063 Uiso 1 calc . . R .
H80B H 0.4860 -0.0241 0.5526 0.063 Uiso 1 calc . . R .
H80C H 0.5826 -0.1143 0.5701 0.063 Uiso 1 calc . . R .
C81 C 0.6436(5) -0.0025(4) 0.52785(17) 0.0311(11) Uani 1 d . . . .
C82 C 0.7511(5) 0.1255(5) 0.55408(18) 0.0338(11) Uani 1 d . . . .
H82A H 0.8195 0.0693 0.5571 0.041 Uiso 1 calc . . R .
H82B H 0.7456 0.1860 0.5756 0.041 Uiso 1 calc . . R .
C83 C 0.6509(5) 0.0773(5) 0.56625(17) 0.0365(12) Uani 1 d . . . .
H83 H 0.6392 0.0505 0.5980 0.044 Uiso 1 calc . . R .
C84 C 0.5497(4) 0.1575(5) 0.55122(16) 0.0319(11) Uani 1 d . . . .
H84A H 0.5528 0.2348 0.5523 0.038 Uiso 1 calc . . R .
H84B H 0.4770 0.1473 0.5663 0.038 Uiso 1 calc . . R .
C85 C 0.5895(4) 0.1017(4) 0.50318(15) 0.0254(9) Uani 1 d . . . .
H85 H 0.5300 0.0951 0.4853 0.030 Uiso 1 calc . . R .
C86 C 0.6791(4) 0.1509(4) 0.47923(15) 0.0201(8) Uani 1 d . . . .
C87 C 0.7586(4) 0.1671(4) 0.50571(16) 0.0238(9) Uani 1 d . . . .
C88 C 0.8385(4) 0.2188(4) 0.48649(18) 0.0299(10) Uani 1 d . . . .
H88 H 0.8917 0.2322 0.5038 0.036 Uiso 1 calc . . R .
C89 C 0.8413(4) 0.2507(4) 0.44234(17) 0.0295(10) Uani 1 d . . . .
H89 H 0.8958 0.2871 0.4289 0.035 Uiso 1 calc . . R .
C90 C 0.7640(4) 0.2296(4) 0.41741(15) 0.0215(8) Uani 1 d . . . .
C91 C 0.7698(4) 0.2552(4) 0.36991(15) 0.0193(8) Uani 1 d . . . .
H91 H 0.8280 0.2848 0.3548 0.023 Uiso 1 calc . . R .
C92 C 0.6681(4) 0.3284(4) 0.28178(15) 0.0195(8) Uani 1 d . . . .
H92 H 0.6407 0.3956 0.2981 0.023 Uiso 1 calc . . R .
C93 C 0.6655(4) 0.3204(4) 0.23341(15) 0.0209(8) Uani 1 d . . . .
C94 C 0.6269(4) 0.4126(4) 0.20986(16) 0.0267(9) Uani 1 d . . . .
H94 H 0.6092 0.4822 0.2243 0.032 Uiso 1 calc . . R .
C95 C 0.6143(4) 0.4025(4) 0.16471(17) 0.0306(10) Uani 1 d . . . .
H95 H 0.5868 0.4646 0.1478 0.037 Uiso 1 calc . . R .
C96 C 0.6426(4) 0.3002(4) 0.14505(16) 0.0286(10) Uani 1 d . . . .
C97 C 0.6864(4) 0.2099(4) 0.17048(15) 0.0213(8) Uani 1 d . . . .
C98 C 0.7204(4) 0.1024(4) 0.14602(15) 0.0254(9) Uani 1 d . . . .
H98 H 0.7567 0.0392 0.1634 0.030 Uiso 1 calc . . R .
C99 C 0.7836(5) 0.1191(5) 0.09824(17) 0.0362(12) Uani 1 d . . . .
H99A H 0.8260 0.1759 0.0975 0.043 Uiso 1 calc . . R .
H99B H 0.8294 0.0512 0.0827 0.043 Uiso 1 calc . . R .
C100 C 0.6672(6) 0.1585(5) 0.08369(17) 0.0415(14) Uani 1 d . . . .
H100 H 0.6621 0.1389 0.0518 0.050 Uiso 1 calc . . R .
C101 C 0.6240(6) 0.2787(5) 0.09687(17) 0.0405(13) Uani 1 d . . . .
H10A H 0.5438 0.3013 0.0950 0.049 Uiso 1 calc . . R .
H10B H 0.6628 0.3224 0.0752 0.049 Uiso 1 calc . . R .
C102 C 0.6227(5) 0.0856(5) 0.12154(18) 0.0363(12) Uani 1 d . . . .
C103 C 0.5058(5) 0.1225(6) 0.1459(2) 0.0488(15) Uani 1 d . . . .
H10C H 0.4542 0.1069 0.1268 0.073 Uiso 1 calc . . R .
H10D H 0.4887 0.2009 0.1523 0.073 Uiso 1 calc . . R .
H10E H 0.4981 0.0839 0.1746 0.073 Uiso 1 calc . . R .
C104 C 0.6437(6) -0.0330(5) 0.1055(2) 0.0481(15) Uani 1 d . . . .
H10F H 0.5823 -0.0418 0.0903 0.072 Uiso 1 calc . . R .
H10G H 0.6489 -0.0806 0.1317 0.072 Uiso 1 calc . . R .
H10H H 0.7133 -0.0523 0.0841 0.072 Uiso 1 calc . . R .
C105 C 0.9852(6) 0.3549(5) 0.2214(3) 0.0511(17) Uani 1 d . . . .
H10I H 1.0101 0.4210 0.2128 0.077 Uiso 1 calc . . R .
H10J H 1.0270 0.3174 0.2446 0.077 Uiso 1 calc . . R .
H10K H 0.9059 0.3743 0.2336 0.077 Uiso 1 calc . . R .
C106 C 0.9511(6) 0.3439(6) 0.1413(3) 0.0577(19) Uani 1 d . . . .
H10L H 0.9727 0.4132 0.1375 0.087 Uiso 1 calc . . R .
H10M H 0.8701 0.3577 0.1487 0.087 Uiso 1 calc . . R .
H10N H 0.9763 0.3007 0.1129 0.087 Uiso 1 calc . . R .
C107 C 1.0047(5) 0.2809(5) 0.1801(2) 0.0399(13) Uani 1 d . . . .
C108 C 1.1838(5) 0.1670(5) 0.2027(2) 0.0398(13) Uani 1 d . . . .
H10O H 1.2537 0.1132 0.1915 0.048 Uiso 1 calc . . R .
H10P H 1.2028 0.2281 0.2175 0.048 Uiso 1 calc . . R .
C109 C 1.1237(5) 0.2090(5) 0.1629(2) 0.0421(14) Uani 1 d . . . .
H109 H 1.1682 0.2407 0.1378 0.051 Uiso 1 calc . . R .
C110 C 1.0690(5) 0.1216(5) 0.1477(2) 0.0412(13) Uani 1 d . . . .
H11A H 1.1094 0.0460 0.1525 0.049 Uiso 1 calc . . R .
H11B H 1.0501 0.1307 0.1165 0.049 Uiso 1 calc . . R .
C111 C 0.9700(4) 0.1684(4) 0.18605(18) 0.0310(11) Uani 1 d . . . .
H111 H 0.8942 0.1677 0.1797 0.037 Uiso 1 calc . . R .
C112 C 1.0002(4) 0.1212(4) 0.22979(16) 0.0239(9) Uani 1 d . . . .
C113 C 1.1114(4) 0.1147(4) 0.23708(18) 0.0294(10) Uani 1 d . . . .
C114 C 1.1471(4) 0.0652(5) 0.27498(19) 0.0320(11) Uani 1 d . . . .
H114 H 1.2213 0.0590 0.2800 0.038 Uiso 1 calc . . R .
C115 C 1.0746(4) 0.0243(4) 0.30596(17) 0.0268(10) Uani 1 d . . . .
H115 H 1.0985 -0.0117 0.3322 0.032 Uiso 1 calc . . R .
C116 C 0.9664(4) 0.0366(4) 0.29824(15) 0.0204(8) Uani 1 d . . . .
C117 C 0.8847(4) 0.0056(3) 0.33300(14) 0.0184(8) Uani 1 d . . . .
H117 H 0.9037 -0.0223 0.3613 0.022 Uiso 1 calc . . R .
C118 C 0.6753(4) -0.0792(4) 0.36758(15) 0.0207(8) Uani 1 d . . . .
H118 H 0.7223 -0.1459 0.3553 0.025 Uiso 1 calc . . R .
C119 C 0.5713(4) -0.0753(4) 0.39698(15) 0.0234(9) Uani 1 d . . . .
C120 C 0.5371(5) -0.1694(4) 0.4076(2) 0.0370(12) Uani 1 d . . . .
H120 H 0.5842 -0.2381 0.3976 0.044 Uiso 1 calc . . R .
C121 C 0.4344(5) -0.1630(5) 0.4326(2) 0.0418(14) Uani 1 d . . . .
H121 H 0.4106 -0.2275 0.4407 0.050 Uiso 1 calc . . R .
C122 C 0.4069(4) 0.0305(4) 0.43488(15) 0.0225(9) Uani 1 d . . . .
C123 C 0.3664(4) -0.0636(4) 0.44605(18) 0.0318(11) Uani 1 d . . . .
C124 C 0.3332(4) 0.1355(4) 0.45364(15) 0.0233(9) Uani 1 d . . . .
H124 H 0.3640 0.2011 0.4479 0.028 Uiso 1 calc . . R .
C125 C 0.2854(4) 0.1182(5) 0.50395(18) 0.0336(11) Uani 1 d . . . .
H12A H 0.3364 0.0644 0.5201 0.040 Uiso 1 calc . . R .
H12B H 0.2546 0.1864 0.5222 0.040 Uiso 1 calc . . R .
C126 C 0.1982(4) 0.0727(5) 0.4850(2) 0.0405(13) Uani 1 d . . . .
H126 H 0.1227 0.0891 0.5036 0.049 Uiso 1 calc . . R .
C127 C 0.2496(5) -0.0483(5) 0.4724(2) 0.0477(16) Uani 1 d . . . .
H12C H 0.2523 -0.0912 0.5004 0.057 Uiso 1 calc . . R .
H12D H 0.2026 -0.0753 0.4536 0.057 Uiso 1 calc . . R .
C128 C 0.2128(4) 0.1463(4) 0.44290(18) 0.0311(11) Uani 1 d . . . .
C129 C 0.1979(5) 0.1077(6) 0.3966(2) 0.0483(16) Uani 1 d . . . .
H12E H 0.1186 0.1194 0.3949 0.072 Uiso 1 calc . . R .
H12F H 0.2337 0.0301 0.3923 0.072 Uiso 1 calc . . R .
H12G H 0.2320 0.1487 0.3727 0.072 Uiso 1 calc . . R .
C130 C 0.1420(4) 0.2631(5) 0.4521(2) 0.0393(13) Uani 1 d . . . .
H13A H 0.0674 0.2677 0.4450 0.059 Uiso 1 calc . . R .
H13B H 0.1765 0.3132 0.4329 0.059 Uiso 1 calc . . R .
H13C H 0.1371 0.2829 0.4841 0.059 Uiso 1 calc . . R .
C131 C 0.5407(5) 0.5292(5) 0.4357(2) 0.0384(12) Uani 1 d . . . .
H13D H 0.5563 0.5955 0.4467 0.058 Uiso 1 calc . . R .
H13E H 0.4918 0.5478 0.4126 0.058 Uiso 1 calc . . R .
H13F H 0.6104 0.4794 0.4223 0.058 Uiso 1 calc . . R .
C132 C 0.5540(5) 0.4603(4) 0.51329(18) 0.0340(11) Uani 1 d . . . .
H13G H 0.5732 0.5288 0.5191 0.051 Uiso 1 calc . . R .
H13H H 0.6220 0.4035 0.5046 0.051 Uiso 1 calc . . R .
H13I H 0.5113 0.4391 0.5409 0.051 Uiso 1 calc . . R .
C133 C 0.4846(4) 0.4750(4) 0.47487(16) 0.0266(10) Uani 1 d . . . .
C134 C 0.2912(5) 0.5563(5) 0.45357(19) 0.0372(12) Uani 1 d . . . .
H13J H 0.2109 0.5681 0.4650 0.045 Uiso 1 calc . . R .
H13K H 0.3052 0.6260 0.4417 0.045 Uiso 1 calc . . R .
C135 C 0.3581(5) 0.5197(4) 0.49278(18) 0.0342(11) Uani 1 d . . . .
H135 H 0.3402 0.5709 0.5196 0.041 Uiso 1 calc . . R .
C136 C 0.3513(4) 0.4013(5) 0.50365(16) 0.0293(10) Uani 1 d . . . .
H13L H 0.2823 0.3835 0.4975 0.035 Uiso 1 calc . . R .
H13M H 0.3679 0.3778 0.5342 0.035 Uiso 1 calc . . R .
C137 C 0.4521(4) 0.3666(4) 0.46458(15) 0.0214(9) Uani 1 d . . . .
H137 H 0.5075 0.2975 0.4689 0.026 Uiso 1 calc . . R .
C138 C 0.4083(4) 0.3767(4) 0.42055(15) 0.0219(9) Uani 1 d . . . .
C139 C 0.3244(4) 0.4708(4) 0.41555(17) 0.0284(10) Uani 1 d . . . .
C140 C 0.2774(5) 0.4827(5) 0.37655(19) 0.0358(12) Uani 1 d . . . .
H140 H 0.2195 0.5446 0.3730 0.043 Uiso 1 calc . . R .
C141 C 0.3152(4) 0.4036(4) 0.34234(17) 0.0311(11) Uani 1 d . . . .
H141 H 0.2840 0.4102 0.3150 0.037 Uiso 1 calc . . R .
C142 C 0.3999(4) 0.3146(4) 0.34904(15) 0.0219(9) Uani 1 d . . . .
C143 C 0.4475(4) 0.2337(4) 0.31272(15) 0.0216(9) Uani 1 d . . . .
H143 H 0.4237 0.2414 0.2838 0.026 Uiso 1 calc . . R .
C144 C 0.5610(4) -0.0028(4) 0.27657(15) 0.0222(9) Uani 1 d . . . .
H144 H 0.4910 -0.0157 0.2889 0.027 Uiso 1 calc . . R .
C145 C 0.6419(4) -0.0832(4) 0.24705(15) 0.0230(9) Uani 1 d . . . .
C146 C 0.6191(4) -0.1800(4) 0.23675(18) 0.0297(10) Uani 1 d . . . .
H146 H 0.5477 -0.1924 0.2468 0.036 Uiso 1 calc . . R .
C147 C 0.7007(4) -0.2595(4) 0.21161(18) 0.0309(10) Uani 1 d . . . .
H147 H 0.6862 -0.3267 0.2040 0.037 Uiso 1 calc . . R .
C148 C 0.8038(4) -0.2386(4) 0.19785(15) 0.0252(9) Uani 1 d . . . .
C149 C 0.8207(4) -0.1361(4) 0.20852(14) 0.0196(8) Uani 1 d . . . .
C150 C 0.9314(4) -0.1167(4) 0.18958(15) 0.0225(9) Uani 1 d . . . .
H150 H 0.9424 -0.0424 0.1946 0.027 Uiso 1 calc . . R .
C151 C 0.9624(5) -0.1633(4) 0.13978(17) 0.0326(11) Uani 1 d . . . .
H15A H 0.8982 -0.1571 0.1235 0.039 Uiso 1 calc . . R .
H15B H 1.0227 -0.1368 0.1212 0.039 Uiso 1 calc . . R .
C152 C 1.0014(4) -0.2762(4) 0.16095(16) 0.0294(10) Uani 1 d . . . .
H152 H 1.0682 -0.3260 0.1434 0.035 Uiso 1 calc . . R .
C153 C 0.9001(4) -0.3236(4) 0.17338(17) 0.0295(10) Uani 1 d . . . .
H15C H 0.8791 -0.3490 0.1454 0.035 Uiso 1 calc . . R .
H15D H 0.9183 -0.3869 0.1932 0.035 Uiso 1 calc . . R .
C154 C 1.0232(4) -0.2155(4) 0.20241(16) 0.0239(9) Uani 1 d . . . .
C155 C 1.0072(5) -0.2625(4) 0.24933(18) 0.0319(11) Uani 1 d . . . .
H15E H 1.0709 -0.3230 0.2523 0.048 Uiso 1 calc . . R .
H15F H 0.9392 -0.2890 0.2537 0.048 Uiso 1 calc . . R .
H15G H 1.0013 -0.2061 0.2724 0.048 Uiso 1 calc . . R .
C156 C 1.1386(4) -0.1915(5) 0.1936(2) 0.0360(12) Uani 1 d . . . .
H15H H 1.1937 -0.2545 0.2019 0.054 Uiso 1 calc . . R .
H15I H 1.1387 -0.1279 0.2119 0.054 Uiso 1 calc . . R .
H15J H 1.1572 -0.1768 0.1613 0.054 Uiso 1 calc . . R .
C157 C 0.9800(9) 0.3186(7) 0.9799(3) 0.069(2) Uani 1 d . . . .
C158 C 0.8826(10) 0.3398(8) 1.0084(4) 0.082(3) Uani 1 d . . . .
H15K H 0.8261 0.3185 0.9935 0.123 Uiso 1 calc . . GR .
H15L H 0.8594 0.4177 1.0160 0.123 Uiso 1 calc . . GR .
H15M H 0.8915 0.2985 1.0362 0.123 Uiso 1 calc . . GR .
C159 C 0.9776(6) 0.3087(5) 0.8495(2) 0.0433(14) Uani 1 d . . . .
C160 C 0.8655(7) 0.2962(7) 0.8633(3) 0.0627(19) Uani 1 d . . . .
H16A H 0.8201 0.3248 0.8398 0.094 Uiso 1 calc . . GR .
H16B H 0.8335 0.3363 0.8920 0.094 Uiso 1 calc . . GR .
H16C H 0.8671 0.2190 0.8675 0.094 Uiso 1 calc . . GR .
C161 C 0.7781(10) 0.6093(8) 0.4826(5) 0.086(3) Uani 1 d . . . .
C162 C 0.8730(11) 0.5373(10) 0.4594(4) 0.098(4) Uani 1 d . . . .
H16D H 0.9218 0.5790 0.4424 0.147 Uiso 1 calc . . GR .
H16E H 0.8507 0.4912 0.4382 0.147 Uiso 1 calc . . GR .
H16F H 0.9128 0.4917 0.4814 0.147 Uiso 1 calc . . GR .
C163 C 0.5958(6) 0.9860(5) 0.8140(2) 0.0443(14) Uani 1 d . . . .
C164 C 0.6997(7) 0.9885(6) 0.8268(5) 0.082(3) Uani 1 d . . . .
H16G H 0.7450 1.0157 0.8016 0.123 Uiso 1 calc . . GR .
H16H H 0.7383 0.9149 0.8341 0.123 Uiso 1 calc . . GR .
H16I H 0.6875 1.0365 0.8536 0.123 Uiso 1 calc . . GR .
C165 C 0.0130(5) 0.4120(6) 0.3387(2) 0.0439(14) Uani 1 d . . . .
C166 C 0.0138(6) 0.5200(6) 0.3227(3) 0.0563(18) Uani 1 d . . . .
H16J H 0.0906 0.5259 0.3142 0.084 Uiso 1 calc . . GR .
H16K H -0.0242 0.5735 0.3469 0.084 Uiso 1 calc . . GR .
H16L H -0.0245 0.5338 0.2961 0.084 Uiso 1 calc . . GR .
C167 C 0.0092(9) 0.8262(9) 0.5445(4) 0.079(3) Uani 1 d . . . .
C168 C 0.0011(14) 0.7331(10) 0.5271(4) 0.126(6) Uani 1 d . . . .
H16M H -0.0435 0.7482 0.5024 0.189 Uiso 1 calc . . GR .
H16N H -0.0345 0.6928 0.5508 0.189 Uiso 1 calc . . GR .
H16O H 0.0754 0.6895 0.5151 0.189 Uiso 1 calc . . GR .
C169 C 0.3984(6) 0.8446(7) 0.1782(3) 0.0564(18) Uani 1 d . . . .
C170 C 0.4333(8) 0.7525(9) 0.1480(4) 0.081(3) Uani 1 d . . . .
H17A H 0.4099 0.7726 0.1185 0.121 Uiso 1 calc . . GR .
H17B H 0.3997 0.6941 0.1607 0.121 Uiso 1 calc . . GR .
H17C H 0.5143 0.7273 0.1441 0.121 Uiso 1 calc . . GR .
C171 C 0.1291(7) 0.0785(6) 0.6135(2) 0.0509(16) Uani 1 d . . . .
C172 C 0.0119(8) 0.1158(8) 0.6226(3) 0.068(2) Uani 1 d . . . .
H17D H -0.0224 0.0641 0.6096 0.102 Uiso 1 calc . . GR .
H17E H -0.0106 0.1871 0.6091 0.102 Uiso 1 calc . . GR .
H17F H -0.0123 0.1220 0.6556 0.102 Uiso 1 calc . . GR .
C173 C 0.3471(5) 0.8034(6) 0.3117(2) 0.0469(15) Uani 1 d . . . .
C174 C 0.3304(8) 0.7014(7) 0.2966(4) 0.071(2) Uani 1 d . . . .
H17G H 0.3269 0.7039 0.2639 0.107 Uiso 1 calc . . GR .
H17H H 0.2608 0.6893 0.3131 0.107 Uiso 1 calc . . GR .
H17I H 0.3923 0.6420 0.3025 0.107 Uiso 1 calc . . GR .


_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
Ni1 N1 2.200(4) . ?
Ni1 N2 2.084(3) . ?
Ni1 N7 2.096(4) . ?
Ni1 N8 2.156(4) . ?
Ni1 N9 2.180(3) . ?
Ni1 N10 2.116(4) . ?
Ni2 N3 2.085(4) . ?
Ni2 N4 2.195(4) . ?
Ni2 N5 2.156(4) . ?
Ni2 N6 2.100(4) . ?
Ni2 N11 2.081(4) . ?
Ni2 N12 2.186(4) . ?
Ni3 N13 2.214(3) . ?
Ni3 N14 2.089(3) . ?
Ni3 N19 2.091(4) . ?
Ni3 N20 2.163(4) . ?
Ni3 N21 2.191(4) . ?
Ni3 N22 2.095(3) . ?
Ni4 N15 2.092(4) . ?
Ni4 N16 2.171(4) . ?
Ni4 N17 2.191(4) . ?
Ni4 N18 2.096(3) . ?
Ni4 N23 2.103(4) . ?
Ni4 N24 2.197(3) . ?
Cl1 O1 1.415(6) . ?
Cl1 O2 1.427(5) . ?
Cl1 O3 1.426(4) . ?
Cl1 O4 1.424(5) . ?
Cl2 O5 1.470(5) . ?
Cl2 O6 1.438(5) . ?
Cl2 O7 1.402(7) . ?
Cl2 O8 1.432(6) . ?
Cl3 O9 1.451(10) . ?
Cl3 O10 1.442(11) . ?
Cl3 O11 1.442(10) . ?
Cl3 O12 1.422(9) . ?
Cl3A O9A 1.417(16) . ?
Cl3A O10A 1.422(16) . ?
Cl3A O11A 1.404(17) . ?
Cl3A O12A 1.439(16) . ?
Cl4 O13 1.427(8) . ?
Cl4 O14 1.400(5) . ?
Cl4 O15 1.421(7) . ?
Cl4 O16 1.405(6) . ?
Cl5 O17 1.414(7) . ?
Cl5 O18 1.441(7) . ?
Cl5 O19 1.427(7) . ?
Cl5 O20 1.395(7) . ?
Cl6 O21 1.409(5) . ?
Cl6 O22 1.436(5) . ?
Cl6 O23 1.429(5) . ?
Cl6 O24 1.427(5) . ?
Cl7 O25 1.408(8) . ?
Cl7 O26 1.443(8) . ?
Cl7 O27 1.377(10) . ?
Cl7 O28 1.448(9) . ?
Cl8 O29 1.458(9) . ?
Cl8 O30 1.447(9) . ?
Cl8 O31 1.431(9) . ?
Cl8 O32 1.411(8) . ?
Cl8A O29A 1.421(7) . ?
Cl8A O30A 1.426(7) . ?
Cl8A O31A 1.425(7) . ?
Cl8A O32A 1.465(7) . ?
N1 C8 1.339(6) . ?
N1 C12 1.373(6) . ?
N2 N3 1.388(5) . ?
N2 C13 1.282(6) . ?
N3 C14 1.282(6) . ?
N4 C15 1.361(6) . ?
N4 C19 1.336(6) . ?
N5 C34 1.336(6) . ?
N5 C38 1.385(6) . ?
N6 N7 1.392(5) . ?
N6 C39 1.287(6) . ?
N7 C40 1.270(6) . ?
N8 C41 1.365(6) . ?
N8 C45 1.329(6) . ?
N9 C60 1.342(6) . ?
N9 C64 1.362(6) . ?
N10 N11 1.396(5) . ?
N10 C65 1.276(6) . ?
N11 C66 1.274(6) . ?
N12 C67 1.370(6) . ?
N12 C71 1.335(6) . ?
N13 C86 1.343(6) . ?
N13 C90 1.372(6) . ?
N14 N15 1.388(5) . ?
N14 C91 1.281(6) . ?
N15 C92 1.285(6) . ?
N16 C93 1.368(6) . ?
N16 C97 1.345(6) . ?
N17 C112 1.340(6) . ?
N17 C116 1.376(6) . ?
N18 N19 1.402(5) . ?
N18 C117 1.270(6) . ?
N19 C118 1.281(6) . ?
N20 C119 1.374(6) . ?
N20 C122 1.334(6) . ?
N21 C138 1.341(6) . ?
N21 C142 1.363(6) . ?
N22 N23 1.398(5) . ?
N22 C143 1.266(6) . ?
N23 C144 1.268(6) . ?
N24 C145 1.370(6) . ?
N24 C149 1.335(6) . ?
N25 C157 1.197(14) . ?
N26 C159 1.147(10) . ?
N27 C161 1.110(18) . ?
N28 C163 1.126(9) . ?
N29 C165 1.157(9) . ?
N30 C167 1.115(16) . ?
N31 C169 1.155(11) . ?
N32 C171 1.157(11) . ?
N33 C173 1.138(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.491(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.519(11) . ?
C3 C5 1.583(8) . ?
C3 C7 1.578(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.505(10) . ?
C4 C9 1.505(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.544(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.561(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.487(8) . ?
C8 C9 1.419(7) . ?
C9 C10 1.397(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 C13 1.465(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.454(6) . ?
C15 C16 1.388(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.374(8) . ?
C18 C19 1.421(7) . ?
C18 C23 1.506(8) . ?
C19 C20 1.509(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.564(7) . ?
C20 C24 1.573(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.545(9) . ?
C22 H22 1.0000 . ?
C22 C23 1.512(10) . ?
C22 C24 1.573(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.512(9) . ?
C24 C26 1.536(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C29 1.519(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.525(9) . ?
C29 C31 1.553(8) . ?
C29 C33 1.576(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.542(9) . ?
C30 C35 1.515(8) . ?
C31 H31 1.0000 . ?
C31 C32 1.563(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.554(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.489(7) . ?
C34 C35 1.424(7) . ?
C35 C36 1.375(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.368(7) . ?
C38 C39 1.447(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.448(6) . ?
C41 C42 1.382(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.358(8) . ?
C44 C45 1.440(7) . ?
C44 C49 1.506(7) . ?
C45 C46 1.492(6) . ?
C46 H46 1.0000 . ?
C46 C47 1.561(6) . ?
C46 C50 1.571(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.547(9) . ?
C48 H48 1.0000 . ?
C48 C49 1.513(8) . ?
C48 C50 1.562(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.518(8) . ?
C50 C52 1.524(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C55 1.521(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.509(7) . ?
C55 C57 1.568(6) . ?
C55 C59 1.576(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.520(7) . ?
C56 C61 1.504(7) . ?
C57 H57 1.0000 . ?
C57 C58 1.554(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.569(6) . ?
C59 H59 1.0000 . ?
C59 C60 1.491(6) . ?
C60 C61 1.429(6) . ?
C61 C62 1.374(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(6) . ?
C64 C65 1.452(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.470(6) . ?
C67 C68 1.363(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.408(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.366(8) . ?
C70 C71 1.432(7) . ?
C70 C75 1.516(7) . ?
C71 C72 1.503(7) . ?
C72 H72 1.0000 . ?
C72 C73 1.565(7) . ?
C72 C76 1.576(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.539(8) . ?
C74 H74 1.0000 . ?
C74 C75 1.533(8) . ?
C74 C76 1.556(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.527(8) . ?
C76 C78 1.525(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C81 1.527(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.541(7) . ?
C81 C83 1.565(7) . ?
C81 C85 1.561(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.520(8) . ?
C82 C87 1.523(7) . ?
C83 H83 1.0000 . ?
C83 C84 1.546(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.562(6) . ?
C85 H85 1.0000 . ?
C85 C86 1.496(6) . ?
C86 C87 1.415(6) . ?
C87 C88 1.375(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.367(7) . ?
C89 H89 0.9500 . ?
C89 C90 1.384(6) . ?
C90 C91 1.441(6) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.451(6) . ?
C93 C94 1.378(7) . ?
C94 H94 0.9500 . ?
C94 C95 1.388(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.374(7) . ?
C96 C97 1.409(7) . ?
C96 C101 1.526(7) . ?
C97 C98 1.492(6) . ?
C98 H98 1.0000 . ?
C98 C99 1.557(6) . ?
C98 C102 1.576(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.553(9) . ?
C100 H100 1.0000 . ?
C100 C101 1.525(8) . ?
C100 C102 1.568(9) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.503(9) . ?
C102 C104 1.534(8) . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 C107 1.512(10) . ?
C106 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 C107 1.542(10) . ?
C107 C109 1.568(8) . ?
C107 C111 1.588(7) . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C108 C109 1.522(9) . ?
C108 C113 1.515(7) . ?
C109 H109 1.0000 . ?
C109 C110 1.542(9) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.561(7) . ?
C111 H111 1.0000 . ?
C111 C112 1.488(7) . ?
C112 C113 1.428(7) . ?
C113 C114 1.365(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.379(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.383(7) . ?
C116 C117 1.461(6) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C118 C119 1.448(6) . ?
C119 C120 1.378(7) . ?
C120 H120 0.9500 . ?
C120 C121 1.373(8) . ?
C121 H121 0.9500 . ?
C121 C123 1.369(8) . ?
C122 C123 1.420(6) . ?
C122 C124 1.489(7) . ?
C123 C127 1.523(7) . ?
C124 H124 1.0000 . ?
C124 C125 1.558(6) . ?
C124 C128 1.566(6) . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.534(8) . ?
C126 H126 1.0000 . ?
C126 C127 1.542(9) . ?
C126 C128 1.564(8) . ?
C127 H12C 0.9900 . ?
C127 H12D 0.9900 . ?
C128 C129 1.523(8) . ?
C128 C130 1.538(8) . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 C133 1.512(8) . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 C133 1.524(7) . ?
C133 C135 1.565(7) . ?
C133 C137 1.570(6) . ?
C134 H13J 0.9900 . ?
C134 H13K 0.9900 . ?
C134 C135 1.542(8) . ?
C134 C139 1.519(6) . ?
C135 H135 1.0000 . ?
C135 C136 1.548(8) . ?
C136 H13L 0.9900 . ?
C136 H13M 0.9900 . ?
C136 C137 1.565(6) . ?
C137 H137 1.0000 . ?
C137 C138 1.488(6) . ?
C138 C139 1.413(7) . ?
C139 C140 1.371(7) . ?
C140 H140 0.9500 . ?
C140 C141 1.387(7) . ?
C141 H141 0.9500 . ?
C141 C142 1.388(7) . ?
C142 C143 1.457(6) . ?
C143 H143 0.9500 . ?
C144 H144 0.9500 . ?
C144 C145 1.451(6) . ?
C145 C146 1.374(7) . ?
C146 H146 0.9500 . ?
C146 C147 1.386(7) . ?
C147 H147 0.9500 . ?
C147 C148 1.383(7) . ?
C148 C149 1.413(6) . ?
C148 C153 1.512(7) . ?
C149 C150 1.494(6) . ?
C150 H150 1.0000 . ?
C150 C151 1.562(6) . ?
C150 C154 1.572(6) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C151 C152 1.553(7) . ?
C152 H152 1.0000 . ?
C152 C153 1.528(7) . ?
C152 C154 1.556(7) . ?
C153 H15C 0.9900 . ?
C153 H15D 0.9900 . ?
C154 C155 1.514(7) . ?
C154 C156 1.535(6) . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C155 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C156 H15J 0.9800 . ?
C157 C158 1.349(15) . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C158 H15M 0.9800 . ?
C159 C160 1.451(11) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.408(17) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 C164 1.421(10) . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C166 1.444(9) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 C168 1.328(16) . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C169 C170 1.425(13) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C172 1.419(12) . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 C174 1.447(11) . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 76.72(14) . . ?
N2 Ni1 N7 86.76(14) . . ?
N2 Ni1 N8 163.53(14) . . ?
N2 Ni1 N9 89.27(13) . . ?
N2 Ni1 N10 86.76(14) . . ?
N7 Ni1 N1 92.27(14) . . ?
N7 Ni1 N8 76.84(15) . . ?
N7 Ni1 N9 161.62(14) . . ?
N7 Ni1 N10 85.16(14) . . ?
N8 Ni1 N1 105.03(14) . . ?
N8 Ni1 N9 105.86(14) . . ?
N9 Ni1 N1 104.28(14) . . ?
N10 Ni1 N1 163.40(14) . . ?
N10 Ni1 N8 90.38(14) . . ?
N10 Ni1 N9 76.69(14) . . ?
N3 Ni2 N4 76.52(14) . . ?
N3 Ni2 N5 90.94(14) . . ?
N3 Ni2 N6 86.39(14) . . ?
N3 Ni2 N12 164.58(14) . . ?
N5 Ni2 N4 105.65(14) . . ?
N5 Ni2 N12 103.36(15) . . ?
N6 Ni2 N4 162.69(14) . . ?
N6 Ni2 N5 76.98(15) . . ?
N6 Ni2 N12 91.18(15) . . ?
N11 Ni2 N3 87.82(14) . . ?
N11 Ni2 N4 91.20(13) . . ?
N11 Ni2 N5 162.33(14) . . ?
N11 Ni2 N6 85.35(14) . . ?
N11 Ni2 N12 76.80(14) . . ?
N12 Ni2 N4 104.56(14) . . ?
N14 Ni3 N13 76.60(14) . . ?
N14 Ni3 N19 85.97(14) . . ?
N14 Ni3 N20 162.88(14) . . ?
N14 Ni3 N21 91.56(14) . . ?
N14 Ni3 N22 86.17(13) . . ?
N19 Ni3 N13 91.54(13) . . ?
N19 Ni3 N20 76.91(14) . . ?
N19 Ni3 N21 162.76(13) . . ?
N19 Ni3 N22 86.71(13) . . ?
N20 Ni3 N13 103.61(14) . . ?
N20 Ni3 N21 104.77(14) . . ?
N21 Ni3 N13 104.50(14) . . ?
N22 Ni3 N13 162.77(13) . . ?
N22 Ni3 N20 92.70(13) . . ?
N22 Ni3 N21 76.09(14) . . ?
N15 Ni4 N16 76.47(14) . . ?
N15 Ni4 N17 91.60(14) . . ?
N15 Ni4 N18 86.23(14) . . ?
N15 Ni4 N23 86.14(13) . . ?
N15 Ni4 N24 162.59(13) . . ?
N16 Ni4 N17 104.38(14) . . ?
N16 Ni4 N24 105.71(14) . . ?
N17 Ni4 N24 104.30(14) . . ?
N18 Ni4 N16 162.68(14) . . ?
N18 Ni4 N17 76.69(14) . . ?
N18 Ni4 N23 86.23(13) . . ?
N18 Ni4 N24 90.51(13) . . ?
N23 Ni4 N16 91.59(14) . . ?
N23 Ni4 N17 162.89(14) . . ?
N23 Ni4 N24 76.58(13) . . ?
O1 Cl1 O2 108.9(4) . . ?
O1 Cl1 O3 110.1(3) . . ?
O1 Cl1 O4 108.6(4) . . ?
O3 Cl1 O2 110.3(3) . . ?
O4 Cl1 O2 109.4(4) . . ?
O4 Cl1 O3 109.6(3) . . ?
O6 Cl2 O5 107.2(3) . . ?
O7 Cl2 O5 106.2(5) . . ?
O7 Cl2 O6 114.4(4) . . ?
O7 Cl2 O8 111.3(5) . . ?
O8 Cl2 O5 105.4(4) . . ?
O8 Cl2 O6 111.8(4) . . ?
O10 Cl3 O9 107.8(7) . . ?
O11 Cl3 O9 112.4(8) . . ?
O11 Cl3 O10 109.8(8) . . ?
O12 Cl3 O9 109.2(8) . . ?
O12 Cl3 O10 110.2(9) . . ?
O12 Cl3 O11 107.5(8) . . ?
O9A Cl3A O10A 108.7(17) . . ?
O9A Cl3A O12A 100.8(15) . . ?
O10A Cl3A O12A 104.1(14) . . ?
O11A Cl3A O9A 111(2) . . ?
O11A Cl3A O10A 113.9(19) . . ?
O11A Cl3A O12A 117.5(17) . . ?
O14 Cl4 O13 111.1(5) . . ?
O14 Cl4 O15 109.7(5) . . ?
O14 Cl4 O16 111.9(3) . . ?
O15 Cl4 O13 103.1(6) . . ?
O16 Cl4 O13 113.4(6) . . ?
O16 Cl4 O15 107.2(4) . . ?
O17 Cl5 O18 109.3(5) . . ?
O17 Cl5 O19 111.1(6) . . ?
O19 Cl5 O18 103.4(5) . . ?
O20 Cl5 O17 113.8(5) . . ?
O20 Cl5 O18 109.0(6) . . ?
O20 Cl5 O19 109.7(5) . . ?
O21 Cl6 O22 111.1(4) . . ?
O21 Cl6 O23 110.3(3) . . ?
O21 Cl6 O24 109.1(3) . . ?
O23 Cl6 O22 108.6(3) . . ?
O24 Cl6 O22 107.8(3) . . ?
O24 Cl6 O23 109.9(3) . . ?
O25 Cl7 O26 113.1(6) . . ?
O25 Cl7 O28 110.8(8) . . ?
O26 Cl7 O28 105.3(5) . . ?
O27 Cl7 O25 109.4(8) . . ?
O27 Cl7 O26 111.3(7) . . ?
O27 Cl7 O28 106.7(9) . . ?
O30 Cl8 O29 106.4(10) . . ?
O31 Cl8 O29 109.3(10) . . ?
O31 Cl8 O30 107.1(11) . . ?
O32 Cl8 O29 110.4(9) . . ?
O32 Cl8 O30 112.5(10) . . ?
O32 Cl8 O31 111.1(10) . . ?
O29A Cl8A O30A 110.5(7) . . ?
O29A Cl8A O31A 115.2(8) . . ?
O29A Cl8A O32A 107.8(8) . . ?
O30A Cl8A O32A 107.3(7) . . ?
O31A Cl8A O30A 110.1(7) . . ?
O31A Cl8A O32A 105.5(6) . . ?
C8 N1 Ni1 131.9(3) . . ?
C8 N1 C12 116.9(4) . . ?
C12 N1 Ni1 111.0(3) . . ?
N3 N2 Ni1 119.0(3) . . ?
C13 N2 Ni1 118.5(3) . . ?
C13 N2 N3 119.8(4) . . ?
N2 N3 Ni2 119.5(3) . . ?
C14 N3 Ni2 118.0(3) . . ?
C14 N3 N2 119.6(4) . . ?
C15 N4 Ni2 111.4(3) . . ?
C19 N4 Ni2 131.1(3) . . ?
C19 N4 C15 117.4(4) . . ?
C34 N5 Ni2 130.7(3) . . ?
C34 N5 C38 117.2(4) . . ?
C38 N5 Ni2 112.0(3) . . ?
N7 N6 Ni2 120.2(3) . . ?
C39 N6 Ni2 117.4(3) . . ?
C39 N6 N7 119.8(4) . . ?
N6 N7 Ni1 118.4(3) . . ?
C40 N7 Ni1 117.0(3) . . ?
C40 N7 N6 120.9(4) . . ?
C41 N8 Ni1 112.0(3) . . ?
C45 N8 Ni1 130.3(3) . . ?
C45 N8 C41 117.6(4) . . ?
C60 N9 Ni1 131.1(3) . . ?
C60 N9 C64 117.0(4) . . ?
C64 N9 Ni1 111.5(3) . . ?
N11 N10 Ni1 120.0(3) . . ?
C65 N10 Ni1 116.8(3) . . ?
C65 N10 N11 119.1(4) . . ?
N10 N11 Ni2 117.7(3) . . ?
C66 N11 Ni2 118.1(3) . . ?
C66 N11 N10 120.4(4) . . ?
C67 N12 Ni2 111.3(3) . . ?
C71 N12 Ni2 131.5(3) . . ?
C71 N12 C67 117.0(4) . . ?
C86 N13 Ni3 132.1(3) . . ?
C86 N13 C90 117.1(4) . . ?
C90 N13 Ni3 110.7(3) . . ?
N15 N14 Ni3 119.9(2) . . ?
C91 N14 Ni3 117.3(3) . . ?
C91 N14 N15 119.6(3) . . ?
N14 N15 Ni4 119.6(3) . . ?
C92 N15 Ni4 117.8(3) . . ?
C92 N15 N14 119.7(4) . . ?
C93 N16 Ni4 112.4(3) . . ?
C97 N16 Ni4 131.6(3) . . ?
C97 N16 C93 116.0(4) . . ?
C112 N17 Ni4 131.6(3) . . ?
C112 N17 C116 117.0(4) . . ?
C116 N17 Ni4 111.2(3) . . ?
N19 N18 Ni4 119.6(2) . . ?
C117 N18 Ni4 118.0(3) . . ?
C117 N18 N19 119.2(3) . . ?
N18 N19 Ni3 119.8(2) . . ?
C118 N19 Ni3 117.7(3) . . ?
C118 N19 N18 119.7(3) . . ?
C119 N20 Ni3 111.6(3) . . ?
C122 N20 Ni3 131.0(3) . . ?
C122 N20 C119 117.2(4) . . ?
C138 N21 Ni3 130.9(3) . . ?
C138 N21 C142 117.2(4) . . ?
C142 N21 Ni3 111.8(3) . . ?
N23 N22 Ni3 119.3(3) . . ?
C143 N22 Ni3 118.2(3) . . ?
C143 N22 N23 119.1(4) . . ?
N22 N23 Ni4 119.4(2) . . ?
C144 N23 Ni4 116.9(3) . . ?
C144 N23 N22 119.8(3) . . ?
C145 N24 Ni4 111.2(3) . . ?
C149 N24 Ni4 131.5(3) . . ?
C149 N24 C145 117.0(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C1 C3 C2 110.5(6) . . ?
C1 C3 C5 118.8(7) . . ?
C1 C3 C7 118.7(5) . . ?
C2 C3 C5 111.6(6) . . ?
C2 C3 C7 110.6(6) . . ?
C7 C3 C5 84.4(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C5 C4 C9 111.1(5) . . ?
C9 C4 H4A 109.4 . . ?
C9 C4 H4B 109.4 . . ?
C3 C5 H5 115.2 . . ?
C4 C5 C3 111.3(5) . . ?
C4 C5 H5 115.2 . . ?
C4 C5 C6 108.6(5) . . ?
C6 C5 C3 88.2(5) . . ?
C6 C5 H5 115.2 . . ?
C5 C6 H6A 114.3 . . ?
C5 C6 H6B 114.3 . . ?
C5 C6 C7 86.2(4) . . ?
H6A C6 H6B 111.4 . . ?
C7 C6 H6A 114.3 . . ?
C7 C6 H6B 114.3 . . ?
C3 C7 H7 116.3 . . ?
C6 C7 C3 87.8(4) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 C3 108.8(5) . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 H7 116.3 . . ?
N1 C8 C7 121.5(5) . . ?
N1 C8 C9 122.7(5) . . ?
C9 C8 C7 115.8(4) . . ?
C8 C9 C4 118.1(5) . . ?
C10 C9 C4 123.3(5) . . ?
C10 C9 C8 118.6(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(5) . . ?
C12 C11 H11 120.7 . . ?
N1 C12 C11 123.9(4) . . ?
N1 C12 C13 116.8(4) . . ?
C11 C12 C13 119.2(5) . . ?
N2 C13 C12 116.5(4) . . ?
N2 C13 H13 121.7 . . ?
C12 C13 H13 121.7 . . ?
N3 C14 H14 121.5 . . ?
N3 C14 C15 117.0(4) . . ?
C15 C14 H14 121.5 . . ?
N4 C15 C14 116.8(4) . . ?
N4 C15 C16 123.3(4) . . ?
C16 C15 C14 119.8(4) . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(5) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 117.7(5) . . ?
C17 C18 C23 124.2(5) . . ?
C19 C18 C23 118.0(5) . . ?
N4 C19 C18 123.1(5) . . ?
N4 C19 C20 121.6(4) . . ?
C18 C19 C20 115.3(4) . . ?
C19 C20 H20 116.5 . . ?
C19 C20 C21 107.2(4) . . ?
C19 C20 C24 109.1(4) . . ?
C21 C20 H20 116.5 . . ?
C21 C20 C24 87.2(4) . . ?
C24 C20 H20 116.5 . . ?
C20 C21 H21A 114.2 . . ?
C20 C21 H21B 114.2 . . ?
H21A C21 H21B 111.4 . . ?
C22 C21 C20 86.7(4) . . ?
C22 C21 H21A 114.2 . . ?
C22 C21 H21B 114.2 . . ?
C21 C22 H22 115.8 . . ?
C21 C22 C24 87.9(4) . . ?
C23 C22 C21 107.7(5) . . ?
C23 C22 H22 115.8 . . ?
C23 C22 C24 110.5(5) . . ?
C24 C22 H22 115.8 . . ?
C18 C23 C22 112.1(5) . . ?
C18 C23 H23A 109.2 . . ?
C18 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C20 C24 C22 85.4(4) . . ?
C25 C24 C20 118.8(5) . . ?
C25 C24 C22 118.7(5) . . ?
C25 C24 C26 109.1(5) . . ?
C26 C24 C20 110.9(5) . . ?
C26 C24 C22 112.2(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C27 H27A 109.5 . . ?
C29 C27 H27B 109.5 . . ?
C29 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C27 C29 C28 110.3(6) . . ?
C27 C29 C31 118.9(5) . . ?
C27 C29 C33 117.6(5) . . ?
C28 C29 C31 112.0(5) . . ?
C28 C29 C33 110.3(5) . . ?
C31 C29 C33 85.5(4) . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C35 C30 H30A 109.4 . . ?
C35 C30 H30B 109.4 . . ?
C35 C30 C31 111.0(4) . . ?
C29 C31 H31 115.7 . . ?
C29 C31 C32 88.1(4) . . ?
C30 C31 C29 112.3(4) . . ?
C30 C31 H31 115.7 . . ?
C30 C31 C32 106.0(5) . . ?
C32 C31 H31 115.7 . . ?
C31 C32 H32A 114.3 . . ?
C31 C32 H32B 114.3 . . ?
H32A C32 H32B 111.5 . . ?
C33 C32 C31 86.0(4) . . ?
C33 C32 H32A 114.3 . . ?
C33 C32 H32B 114.3 . . ?
C29 C33 H33 116.2 . . ?
C32 C33 C29 87.6(4) . . ?
C32 C33 H33 116.2 . . ?
C34 C33 C29 108.5(4) . . ?
C34 C33 C32 108.4(4) . . ?
C34 C33 H33 116.2 . . ?
N5 C34 C33 120.8(4) . . ?
N5 C34 C35 123.0(5) . . ?
C35 C34 C33 116.2(4) . . ?
C34 C35 C30 117.8(5) . . ?
C36 C35 C30 124.1(5) . . ?
C36 C35 C34 118.0(5) . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
N5 C38 C39 116.4(4) . . ?
C37 C38 N5 122.5(5) . . ?
C37 C38 C39 120.9(5) . . ?
N6 C39 C38 116.9(4) . . ?
N6 C39 H39 121.5 . . ?
C38 C39 H39 121.5 . . ?
N7 C40 H40 121.4 . . ?
N7 C40 C41 117.3(4) . . ?
C41 C40 H40 121.4 . . ?
N8 C41 C40 116.4(4) . . ?
N8 C41 C42 123.1(4) . . ?
C42 C41 C40 120.4(4) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 118.6(5) . . ?
C43 C42 H42 120.7 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 118.1(5) . . ?
C43 C44 C49 124.7(5) . . ?
C45 C44 C49 117.1(5) . . ?
N8 C45 C44 122.4(4) . . ?
N8 C45 C46 121.7(4) . . ?
C44 C45 C46 115.9(4) . . ?
C45 C46 H46 116.4 . . ?
C45 C46 C47 107.3(4) . . ?
C45 C46 C50 109.5(4) . . ?
C47 C46 H46 116.4 . . ?
C47 C46 C50 87.0(4) . . ?
C50 C46 H46 116.4 . . ?
C46 C47 H47A 114.3 . . ?
C46 C47 H47B 114.3 . . ?
H47A C47 H47B 111.4 . . ?
C48 C47 C46 86.3(4) . . ?
C48 C47 H47A 114.3 . . ?
C48 C47 H47B 114.3 . . ?
C47 C48 H48 115.5 . . ?
C47 C48 C50 87.8(4) . . ?
C49 C48 C47 108.0(5) . . ?
C49 C48 H48 115.5 . . ?
C49 C48 C50 111.4(4) . . ?
C50 C48 H48 115.5 . . ?
C44 C49 C48 112.0(5) . . ?
C44 C49 H49A 109.2 . . ?
C44 C49 H49B 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C48 C50 C46 85.5(4) . . ?
C51 C50 C46 118.0(4) . . ?
C51 C50 C48 118.7(5) . . ?
C51 C50 C52 108.9(5) . . ?
C52 C50 C46 111.4(5) . . ?
C52 C50 C48 112.7(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C53 H53A 109.5 . . ?
C55 C53 H53B 109.5 . . ?
C55 C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C53 C55 C57 118.8(4) . . ?
C53 C55 C59 118.2(4) . . ?
C54 C55 C53 109.0(5) . . ?
C54 C55 C57 111.4(4) . . ?
C54 C55 C59 112.4(4) . . ?
C57 C55 C59 85.5(4) . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C61 C56 H56A 109.3 . . ?
C61 C56 H56B 109.3 . . ?
C61 C56 C57 111.5(4) . . ?
C55 C57 H57 115.6 . . ?
C56 C57 C55 111.4(4) . . ?
C56 C57 H57 115.6 . . ?
C56 C57 C58 107.1(4) . . ?
C58 C57 C55 88.1(4) . . ?
C58 C57 H57 115.6 . . ?
C57 C58 H58A 114.3 . . ?
C57 C58 H58B 114.3 . . ?
C57 C58 C59 86.3(3) . . ?
H58A C58 H58B 111.4 . . ?
C59 C58 H58A 114.3 . . ?
C59 C58 H58B 114.3 . . ?
C55 C59 H59 116.5 . . ?
C58 C59 C55 87.3(3) . . ?
C58 C59 H59 116.5 . . ?
C60 C59 C55 109.1(4) . . ?
C60 C59 C58 107.1(4) . . ?
C60 C59 H59 116.5 . . ?
N9 C60 C59 121.8(4) . . ?
N9 C60 C61 122.4(4) . . ?
C61 C60 C59 115.9(4) . . ?
C60 C61 C56 117.9(4) . . ?
C62 C61 C56 122.9(4) . . ?
C62 C61 C60 119.1(4) . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.7(4) . . ?
C63 C62 H62 120.6 . . ?
C62 C63 H63 120.6 . . ?
C64 C63 C62 118.9(5) . . ?
C64 C63 H63 120.6 . . ?
N9 C64 C63 123.8(4) . . ?
N9 C64 C65 117.2(4) . . ?
C63 C64 C65 118.8(4) . . ?
N10 C65 C64 117.5(4) . . ?
N10 C65 H65 121.3 . . ?
C64 C65 H65 121.3 . . ?
N11 C66 H66 121.6 . . ?
N11 C66 C67 116.7(4) . . ?
C67 C66 H66 121.6 . . ?
N12 C67 C66 116.3(4) . . ?
C68 C67 N12 123.5(4) . . ?
C68 C67 C66 120.2(4) . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(5) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 120.9 . . ?
C70 C69 C68 118.2(5) . . ?
C70 C69 H69 120.9 . . ?
C69 C70 C71 119.2(4) . . ?
C69 C70 C75 122.5(5) . . ?
C71 C70 C75 118.3(5) . . ?
N12 C71 C70 122.5(4) . . ?
N12 C71 C72 122.1(4) . . ?
C70 C71 C72 115.4(4) . . ?
C71 C72 H72 116.5 . . ?
C71 C72 C73 107.1(4) . . ?
C71 C72 C76 109.9(4) . . ?
C73 C72 H72 116.5 . . ?
C73 C72 C76 86.5(4) . . ?
C76 C72 H72 116.5 . . ?
C72 C73 H73A 114.2 . . ?
C72 C73 H73B 114.2 . . ?
H73A C73 H73B 111.4 . . ?
C74 C73 C72 86.7(4) . . ?
C74 C73 H73A 114.2 . . ?
C74 C73 H73B 114.2 . . ?
C73 C74 H74 115.5 . . ?
C73 C74 C76 88.1(4) . . ?
C75 C74 C73 107.7(4) . . ?
C75 C74 H74 115.5 . . ?
C75 C74 C76 111.2(4) . . ?
C76 C74 H74 115.5 . . ?
C70 C75 C74 111.1(4) . . ?
C70 C75 H75A 109.4 . . ?
C70 C75 H75B 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C74 C76 C72 85.8(4) . . ?
C77 C76 C72 111.4(5) . . ?
C77 C76 C74 111.0(5) . . ?
C78 C76 C72 118.2(4) . . ?
C78 C76 C74 120.1(5) . . ?
C78 C76 C77 108.7(5) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C79 H79A 109.5 . . ?
C81 C79 H79B 109.5 . . ?
C81 C79 H79C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
C79 C81 C80 108.3(5) . . ?
C79 C81 C83 119.5(5) . . ?
C79 C81 C85 118.1(4) . . ?
C80 C81 C83 111.8(5) . . ?
C80 C81 C85 112.0(4) . . ?
C85 C81 C83 85.7(4) . . ?
H82A C82 H82B 108.0 . . ?
C83 C82 H82A 109.4 . . ?
C83 C82 H82B 109.4 . . ?
C83 C82 C87 111.2(4) . . ?
C87 C82 H82A 109.4 . . ?
C87 C82 H82B 109.4 . . ?
C81 C83 H83 115.6 . . ?
C82 C83 C81 111.1(4) . . ?
C82 C83 H83 115.6 . . ?
C82 C83 C84 107.9(5) . . ?
C84 C83 C81 87.6(4) . . ?
C84 C83 H83 115.6 . . ?
C83 C84 H84A 114.3 . . ?
C83 C84 H84B 114.3 . . ?
C83 C84 C85 86.3(4) . . ?
H84A C84 H84B 111.4 . . ?
C85 C84 H84A 114.3 . . ?
C85 C84 H84B 114.3 . . ?
C81 C85 C84 87.2(4) . . ?
C81 C85 H85 116.3 . . ?
C84 C85 H85 116.3 . . ?
C86 C85 C81 109.0(4) . . ?
C86 C85 C84 107.9(4) . . ?
C86 C85 H85 116.3 . . ?
N13 C86 C85 121.6(4) . . ?
N13 C86 C87 122.4(4) . . ?
C87 C86 C85 115.9(4) . . ?
C86 C87 C82 117.9(4) . . ?
C88 C87 C82 123.5(4) . . ?
C88 C87 C86 118.6(4) . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.8(4) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 H89 120.3 . . ?
C88 C89 C90 119.4(4) . . ?
C90 C89 H89 120.3 . . ?
N13 C90 C89 122.6(4) . . ?
N13 C90 C91 116.7(4) . . ?
C89 C90 C91 120.6(4) . . ?
N14 C91 C90 118.3(4) . . ?
N14 C91 H91 120.8 . . ?
C90 C91 H91 120.8 . . ?
N15 C92 H92 121.6 . . ?
N15 C92 C93 116.8(4) . . ?
C93 C92 H92 121.6 . . ?
N16 C93 C92 116.2(4) . . ?
N16 C93 C94 123.9(4) . . ?
C94 C93 C92 119.8(4) . . ?
C93 C94 H94 120.4 . . ?
C93 C94 C95 119.2(5) . . ?
C95 C94 H94 120.4 . . ?
C94 C95 H95 120.9 . . ?
C96 C95 C94 118.3(5) . . ?
C96 C95 H95 120.9 . . ?
C95 C96 C97 119.6(4) . . ?
C95 C96 C101 122.7(5) . . ?
C97 C96 C101 117.6(5) . . ?
N16 C97 C96 122.9(4) . . ?
N16 C97 C98 120.7(4) . . ?
C96 C97 C98 116.4(4) . . ?
C97 C98 H98 116.2 . . ?
C97 C98 C99 107.4(4) . . ?
C97 C98 C102 109.4(4) . . ?
C99 C98 H98 116.2 . . ?
C99 C98 C102 87.8(4) . . ?
C102 C98 H98 116.2 . . ?
C98 C99 H99A 114.3 . . ?
C98 C99 H99B 114.3 . . ?
H99A C99 H99B 111.5 . . ?
C100 C99 C98 86.0(4) . . ?
C100 C99 H99A 114.3 . . ?
C100 C99 H99B 114.3 . . ?
C99 C100 H100 115.5 . . ?
C99 C100 C102 88.3(4) . . ?
C101 C100 C99 107.9(5) . . ?
C101 C100 H100 115.5 . . ?
C101 C100 C102 110.8(5) . . ?
C102 C100 H100 115.5 . . ?
C96 C101 H10A 109.4 . . ?
C96 C101 H10B 109.4 . . ?
C100 C101 C96 111.0(4) . . ?
C100 C101 H10A 109.4 . . ?
C100 C101 H10B 109.4 . . ?
H10A C101 H10B 108.0 . . ?
C100 C102 C98 84.9(4) . . ?
C103 C102 C98 118.5(4) . . ?
C103 C102 C100 119.3(5) . . ?
C103 C102 C104 109.4(6) . . ?
C104 C102 C98 110.6(5) . . ?
C104 C102 C100 112.3(5) . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10C C103 H10D 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
H10F C104 H10G 109.5 . . ?
H10F C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10I C105 H10J 109.5 . . ?
H10I C105 H10K 109.5 . . ?
H10J C105 H10K 109.5 . . ?
C107 C105 H10I 109.5 . . ?
C107 C105 H10J 109.5 . . ?
C107 C105 H10K 109.5 . . ?
H10L C106 H10M 109.5 . . ?
H10L C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C107 C106 H10L 109.5 . . ?
C107 C106 H10M 109.5 . . ?
C107 C106 H10N 109.5 . . ?
C105 C107 C106 109.8(6) . . ?
C105 C107 C109 120.1(6) . . ?
C105 C107 C111 118.4(5) . . ?
C106 C107 C109 112.1(5) . . ?
C106 C107 C111 109.4(6) . . ?
C109 C107 C111 84.8(4) . . ?
H10O C108 H10P 108.1 . . ?
C109 C108 H10O 109.6 . . ?
C109 C108 H10P 109.6 . . ?
C113 C108 H10O 109.6 . . ?
C113 C108 H10P 109.6 . . ?
C113 C108 C109 110.5(5) . . ?
C107 C109 H109 115.1 . . ?
C108 C109 C107 110.8(5) . . ?
C108 C109 H109 115.1 . . ?
C108 C109 C110 109.1(5) . . ?
C110 C109 C107 88.5(4) . . ?
C110 C109 H109 115.1 . . ?
C109 C110 H11A 114.2 . . ?
C109 C110 H11B 114.2 . . ?
C109 C110 C111 86.5(4) . . ?
H11A C110 H11B 111.4 . . ?
C111 C110 H11A 114.2 . . ?
C111 C110 H11B 114.2 . . ?
C107 C111 H111 116.6 . . ?
C110 C111 C107 87.1(4) . . ?
C110 C111 H111 116.6 . . ?
C112 C111 C107 108.4(5) . . ?
C112 C111 C110 107.8(5) . . ?
C112 C111 H111 116.6 . . ?
N17 C112 C111 121.8(4) . . ?
N17 C112 C113 121.9(5) . . ?
C113 C112 C111 116.2(4) . . ?
C112 C113 C108 117.9(5) . . ?
C114 C113 C108 122.7(5) . . ?
C114 C113 C112 119.3(4) . . ?
C113 C114 H114 120.3 . . ?
C113 C114 C115 119.4(4) . . ?
C115 C114 H114 120.3 . . ?
C114 C115 H115 120.5 . . ?
C114 C115 C116 118.9(5) . . ?
C116 C115 H115 120.5 . . ?
N17 C116 C115 123.3(4) . . ?
N17 C116 C117 116.6(4) . . ?
C115 C116 C117 120.0(4) . . ?
N18 C117 C116 117.2(4) . . ?
N18 C117 H117 121.4 . . ?
C116 C117 H117 121.4 . . ?
N19 C118 H118 121.7 . . ?
N19 C118 C119 116.6(4) . . ?
C119 C118 H118 121.7 . . ?
N20 C119 C118 116.9(4) . . ?
N20 C119 C120 122.6(4) . . ?
C120 C119 C118 120.3(5) . . ?
C119 C120 H120 120.3 . . ?
C121 C120 C119 119.3(5) . . ?
C121 C120 H120 120.3 . . ?
C120 C121 H121 120.0 . . ?
C123 C121 C120 119.9(5) . . ?
C123 C121 H121 120.0 . . ?
N20 C122 C123 122.7(5) . . ?
N20 C122 C124 121.4(4) . . ?
C123 C122 C124 115.9(4) . . ?
C121 C123 C122 118.2(5) . . ?
C121 C123 C127 123.7(5) . . ?
C122 C123 C127 118.1(5) . . ?
C122 C124 H124 116.0 . . ?
C122 C124 C125 108.2(4) . . ?
C122 C124 C128 110.2(4) . . ?
C125 C124 H124 116.0 . . ?
C125 C124 C128 86.6(4) . . ?
C128 C124 H124 116.0 . . ?
C124 C125 H12A 114.2 . . ?
C124 C125 H12B 114.2 . . ?
H12A C125 H12B 111.4 . . ?
C126 C125 C124 86.8(4) . . ?
C126 C125 H12A 114.2 . . ?
C126 C125 H12B 114.2 . . ?
C125 C126 H126 115.6 . . ?
C125 C126 C127 107.9(5) . . ?
C125 C126 C128 87.5(4) . . ?
C127 C126 H126 115.6 . . ?
C127 C126 C128 111.3(5) . . ?
C128 C126 H126 115.6 . . ?
C123 C127 C126 110.7(4) . . ?
C123 C127 H12C 109.5 . . ?
C123 C127 H12D 109.5 . . ?
C126 C127 H12C 109.5 . . ?
C126 C127 H12D 109.5 . . ?
H12C C127 H12D 108.1 . . ?
C126 C128 C124 85.5(4) . . ?
C129 C128 C124 118.9(4) . . ?
C129 C128 C126 119.1(5) . . ?
C129 C128 C130 108.8(5) . . ?
C130 C128 C124 111.2(4) . . ?
C130 C128 C126 111.9(5) . . ?
C128 C129 H12E 109.5 . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
H12E C129 H12F 109.5 . . ?
H12E C129 H12G 109.5 . . ?
H12F C129 H12G 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C133 C131 H13D 109.5 . . ?
C133 C131 H13E 109.5 . . ?
C133 C131 H13F 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C133 C132 H13G 109.5 . . ?
C133 C132 H13H 109.5 . . ?
C133 C132 H13I 109.5 . . ?
C131 C133 C132 109.0(5) . . ?
C131 C133 C135 120.0(5) . . ?
C131 C133 C137 117.9(4) . . ?
C132 C133 C135 111.9(4) . . ?
C132 C133 C137 110.9(4) . . ?
C135 C133 C137 85.4(4) . . ?
H13J C134 H13K 108.1 . . ?
C135 C134 H13J 109.6 . . ?
C135 C134 H13K 109.6 . . ?
C139 C134 H13J 109.6 . . ?
C139 C134 H13K 109.6 . . ?
C139 C134 C135 110.3(4) . . ?
C133 C135 H135 115.5 . . ?
C134 C135 C133 111.7(4) . . ?
C134 C135 H135 115.5 . . ?
C134 C135 C136 107.3(4) . . ?
C136 C135 C133 88.1(4) . . ?
C136 C135 H135 115.5 . . ?
C135 C136 H13L 114.3 . . ?
C135 C136 H13M 114.3 . . ?
C135 C136 C137 86.1(4) . . ?
H13L C136 H13M 111.4 . . ?
C137 C136 H13L 114.3 . . ?
C137 C136 H13M 114.3 . . ?
C133 C137 H137 116.3 . . ?
C136 C137 C133 87.3(4) . . ?
C136 C137 H137 116.3 . . ?
C138 C137 C133 108.7(4) . . ?
C138 C137 C136 108.0(4) . . ?
C138 C137 H137 116.3 . . ?
N21 C138 C137 121.2(4) . . ?
N21 C138 C139 122.3(4) . . ?
C139 C138 C137 116.5(4) . . ?
C138 C139 C134 118.3(4) . . ?
C140 C139 C134 122.4(5) . . ?
C140 C139 C138 119.3(4) . . ?
C139 C140 H140 120.3 . . ?
C139 C140 C141 119.3(5) . . ?
C141 C140 H140 120.3 . . ?
C140 C141 H141 120.8 . . ?
C140 C141 C142 118.4(4) . . ?
C142 C141 H141 120.8 . . ?
N21 C142 C141 123.5(4) . . ?
N21 C142 C143 116.3(4) . . ?
C141 C142 C143 120.1(4) . . ?
N22 C143 C142 117.2(4) . . ?
N22 C143 H143 121.4 . . ?
C142 C143 H143 121.4 . . ?
N23 C144 H144 120.8 . . ?
N23 C144 C145 118.5(4) . . ?
C145 C144 H144 120.8 . . ?
N24 C145 C144 116.3(4) . . ?
N24 C145 C146 123.1(4) . . ?
C146 C145 C144 120.5(4) . . ?
C145 C146 H146 120.2 . . ?
C145 C146 C147 119.7(5) . . ?
C147 C146 H146 120.2 . . ?
C146 C147 H147 120.8 . . ?
C148 C147 C146 118.4(4) . . ?
C148 C147 H147 120.8 . . ?
C147 C148 C149 118.9(4) . . ?
C147 C148 C153 121.9(4) . . ?
C149 C148 C153 119.1(4) . . ?
N24 C149 C148 122.8(4) . . ?
N24 C149 C150 121.4(4) . . ?
C148 C149 C150 115.8(4) . . ?
C149 C150 H150 116.7 . . ?
C149 C150 C151 107.7(4) . . ?
C149 C150 C154 108.0(4) . . ?
C151 C150 H150 116.7 . . ?
C151 C150 C154 86.9(4) . . ?
C154 C150 H150 116.7 . . ?
C150 C151 H15A 114.2 . . ?
C150 C151 H15B 114.2 . . ?
H15A C151 H15B 111.4 . . ?
C152 C151 C150 86.5(4) . . ?
C152 C151 H15A 114.2 . . ?
C152 C151 H15B 114.2 . . ?
C151 C152 H152 115.6 . . ?
C151 C152 C154 87.8(4) . . ?
C153 C152 C151 107.8(4) . . ?
C153 C152 H152 115.6 . . ?
C153 C152 C154 111.2(4) . . ?
C154 C152 H152 115.6 . . ?
C148 C153 C152 110.1(4) . . ?
C148 C153 H15C 109.6 . . ?
C148 C153 H15D 109.6 . . ?
C152 C153 H15C 109.6 . . ?
C152 C153 H15D 109.6 . . ?
H15C C153 H15D 108.1 . . ?
C152 C154 C150 86.1(4) . . ?
C155 C154 C150 118.8(4) . . ?
C155 C154 C152 119.5(4) . . ?
C155 C154 C156 108.4(4) . . ?
C156 C154 C150 111.6(4) . . ?
C156 C154 C152 111.0(4) . . ?
C154 C155 H15E 109.5 . . ?
C154 C155 H15F 109.5 . . ?
C154 C155 H15G 109.5 . . ?
H15E C155 H15F 109.5 . . ?
H15E C155 H15G 109.5 . . ?
H15F C155 H15G 109.5 . . ?
C154 C156 H15H 109.5 . . ?
C154 C156 H15I 109.5 . . ?
C154 C156 H15J 109.5 . . ?
H15H C156 H15I 109.5 . . ?
H15H C156 H15J 109.5 . . ?
H15I C156 H15J 109.5 . . ?
N25 C157 C158 175.7(12) . . ?
C157 C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
C157 C158 H15M 109.5 . . ?
H15K C158 H15L 109.5 . . ?
H15K C158 H15M 109.5 . . ?
H15L C158 H15M 109.5 . . ?
N26 C159 C160 177.7(7) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N27 C161 C162 176.6(12) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
N28 C163 C164 178.6(9) . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
N29 C165 C166 178.9(8) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
N30 C167 C168 179.2(19) . . ?
C167 C168 H16M 109.5 . . ?
C167 C168 H16N 109.5 . . ?
C167 C168 H16O 109.5 . . ?
H16M C168 H16N 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
N31 C169 C170 178.8(10) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
N32 C171 C172 178.8(9) . . ?
C171 C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17D C172 H17E 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
N33 C173 C174 177.8(8) . . ?
C173 C174 H17G 109.5 . . ?
C173 C174 H17H 109.5 . . ?
C173 C174 H17I 109.5 . . ?
H17G C174 H17H 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?

