#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:48:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178964 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/93/4119356.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4119356
loop_
_publ_author_name
'Imogen A. Riddell'
'Yana R. Hristova'
'Jack K. Clegg'
'Christopher S. Wood'
'Boris Breiner'
'Jonathan R. Nitschke'
_publ_section_title
;
 Five Discrete Multinuclear Metal-Organic Assemblies from One Ligand:
 Deciphering the Effects of Different Templates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2723
_journal_page_last               2733
_journal_paper_doi               10.1021/ja311285b
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety
;
C390 H310 N60 Ni10, Cl, 19(Cl O4), 4(C2 H3 N), 8(C4 H10 O)
;
_chemical_formula_sum            'C430 H422 Cl20 N64 Ni10 O84'
_chemical_formula_weight         9126.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.353(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.568(8)
_cell_length_b                   30.857(11)
_cell_length_c                   34.260(12)
_cell_measurement_reflns_used    14245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.5
_cell_measurement_theta_min      12.2
_cell_volume                     22613(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 22.2222
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn944+ (2x2 bin mode) CCD
;
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Confocal Mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            178848
_diffrn_reflns_theta_full        59.86
_diffrn_reflns_theta_max         59.86
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       Plate
_exptl_crystal_F_000             9484
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
included as diethyl ether solvent
;
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1868
_refine_ls_number_reflns         32315
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.2399
_refine_ls_R_factor_gt           0.1497
_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)+(0.1500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3666
_refine_ls_wR_factor_ref         0.4101
_reflns_number_gt                11938
_reflns_number_total             32315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja311285b_si_001_07.cif
_cod_data_source_block           NiClO4barreltoludine
_cod_original_cell_volume        22614(14)
_cod_database_code               4119356
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4725(6) 0.4394(5) 0.2420(3) 0.245(3) Uani 1 1 d G
C2 C 0.4849(6) 0.3957(4) 0.2487(4) 0.245(3) Uani 1 1 d G
H2 H 0.5111 0.3805 0.2331 0.293 Uiso 1 1 calc R
C3 C 0.4588(6) 0.3740(3) 0.2783(4) 0.245(3) Uani 1 1 d G
H3 H 0.4673 0.3441 0.2829 0.293 Uiso 1 1 calc R
C4 C 0.4204(6) 0.3961(4) 0.3012(3) 0.245(3) Uani 1 1 d GD
C5 C 0.4080(6) 0.4399(4) 0.2945(4) 0.245(3) Uani 1 1 d G
H5 H 0.3818 0.4550 0.3101 0.293 Uiso 1 1 calc R
C6 C 0.4341(6) 0.4615(3) 0.2649(4) 0.245(3) Uani 1 1 d G
H6 H 0.4256 0.4915 0.2603 0.293 Uiso 1 1 calc R
C7 C 0.3931(9) 0.3754(6) 0.3349(5) 0.245(3) Uani 1 1 d D
H7A H 0.4040 0.3446 0.3362 0.367 Uiso 0.50 1 calc PR
H7B H 0.3476 0.3786 0.3309 0.367 Uiso 0.50 1 calc PR
H7C H 0.4101 0.3896 0.3596 0.367 Uiso 0.50 1 calc PR
H7D H 0.3704 0.3973 0.3482 0.367 Uiso 0.50 1 calc PR
H7E H 0.4269 0.3633 0.3536 0.367 Uiso 0.50 1 calc PR
H7F H 0.3644 0.3522 0.3249 0.367 Uiso 0.50 1 calc PR
C8 C 0.5093(6) 0.4413(5) 0.1802(5) 0.145(4) Uani 1 1 d .
H8 H 0.4920 0.4134 0.1739 0.174 Uiso 1 1 calc R
C9 C 0.5453(6) 0.4653(5) 0.1530(5) 0.142(4) Uani 1 1 d .
C10 C 0.6008(6) 0.5249(4) 0.1383(4) 0.127(4) Uani 1 1 d .
H10 H 0.6158 0.5533 0.1450 0.152 Uiso 1 1 calc R
C11 C 0.6153(6) 0.5075(5) 0.1040(4) 0.123(3) Uani 1 1 d .
C13 C 0.5568(7) 0.4450(5) 0.1176(5) 0.152(4) Uani 1 1 d .
H13 H 0.5406 0.4170 0.1106 0.182 Uiso 1 1 calc R
C14 C 0.6524(6) 0.5325(5) 0.0764(3) 0.130(4) Uani 1 1 d .
C15 C 0.6434(6) 0.5752(4) 0.0667(3) 0.117(3) Uani 1 1 d .
H15 H 0.6122 0.5907 0.0782 0.141 Uiso 1 1 calc R
C16 C 0.7240(7) 0.5751(5) 0.0280(4) 0.141(4) Uani 1 1 d .
C17 C 0.7388(6) 0.5322(5) 0.0381(4) 0.137(4) Uani 1 1 d .
H17 H 0.7738 0.5188 0.0289 0.164 Uiso 1 1 calc R
C18 C 0.7022(7) 0.5087(4) 0.0619(3) 0.139(4) Uani 1 1 d .
H18 H 0.7098 0.4790 0.0681 0.166 Uiso 1 1 calc R
C19 C 0.7607(6) 0.6026(5) 0.0047(4) 0.135(4) Uani 1 1 d .
H19 H 0.7939 0.5903 -0.0073 0.162 Uiso 1 1 calc R
C20 C 0.7840(4) 0.6686(4) -0.0241(3) 0.138(4) Uani 1 1 d G
C21 C 0.7938(5) 0.6551(3) -0.0615(4) 0.160(5) Uani 1 1 d G
H21 H 0.7815 0.6268 -0.0703 0.191 Uiso 1 1 calc R
C22 C 0.8215(5) 0.6829(5) -0.0860(3) 0.181(6) Uani 1 1 d G
H22 H 0.8282 0.6736 -0.1116 0.217 Uiso 1 1 calc R
C23 C 0.8394(5) 0.7243(4) -0.0732(4) 0.196(7) Uani 1 1 d G
C24 C 0.8296(5) 0.7379(3) -0.0358(4) 0.169(5) Uani 1 1 d G
H24 H 0.8419 0.7662 -0.0270 0.202 Uiso 1 1 calc R
C25 C 0.8019(5) 0.7100(4) -0.0112(3) 0.152(4) Uani 1 1 d G
H25 H 0.7952 0.7193 0.0144 0.183 Uiso 1 1 calc R
C26 C 0.8698(10) 0.7566(6) -0.1011(6) 0.253(9) Uani 1 1 d .
H26A H 0.8732 0.7423 -0.1263 0.380 Uiso 0.50 1 calc PR
H26B H 0.9114 0.7651 -0.0887 0.380 Uiso 0.50 1 calc PR
H26C H 0.8434 0.7824 -0.1057 0.380 Uiso 0.50 1 calc PR
H26D H 0.8788 0.7843 -0.0875 0.380 Uiso 0.50 1 calc PR
H26E H 0.8406 0.7615 -0.1251 0.380 Uiso 0.50 1 calc PR
H26F H 0.9086 0.7441 -0.1081 0.380 Uiso 0.50 1 calc PR
C27 C 0.6676(4) 0.4439(3) 0.2161(2) 0.1674(19) Uani 1 1 d G
C28 C 0.7030(4) 0.4657(2) 0.1912(3) 0.1674(19) Uani 1 1 d G
H28 H 0.7056 0.4964 0.1920 0.201 Uiso 1 1 calc R
C29 C 0.7347(4) 0.4425(3) 0.1651(2) 0.1674(19) Uani 1 1 d G
H29 H 0.7590 0.4574 0.1481 0.201 Uiso 1 1 calc R
C30 C 0.7310(4) 0.3975(3) 0.1639(2) 0.1674(19) Uani 1 1 d G
C31 C 0.6955(4) 0.3757(2) 0.1888(3) 0.1674(19) Uani 1 1 d G
H31 H 0.6930 0.3450 0.1881 0.201 Uiso 1 1 calc R
C32 C 0.6638(4) 0.3989(3) 0.2149(2) 0.1674(19) Uani 1 1 d G
H32 H 0.6396 0.3840 0.2319 0.201 Uiso 1 1 calc R
C33 C 0.7692(6) 0.3706(4) 0.1367(4) 0.1674(19) Uani 1 1 d .
H33A H 0.7622 0.3397 0.1406 0.251 Uiso 0.50 1 calc PR
H33B H 0.8138 0.3772 0.1431 0.251 Uiso 0.50 1 calc PR
H33C H 0.7556 0.3782 0.1091 0.251 Uiso 0.50 1 calc PR
H33D H 0.7922 0.3904 0.1213 0.251 Uiso 0.50 1 calc PR
H33E H 0.7406 0.3529 0.1188 0.251 Uiso 0.50 1 calc PR
H33F H 0.7988 0.3518 0.1528 0.251 Uiso 0.50 1 calc PR
C34 C 0.6275(6) 0.4556(4) 0.2763(4) 0.130(4) Uani 1 1 d .
H34 H 0.6475 0.4295 0.2856 0.155 Uiso 1 1 calc R
C35 C 0.5907(6) 0.4807(5) 0.3020(5) 0.131(4) Uani 1 1 d .
C36 C 0.5285(5) 0.5403(4) 0.3054(4) 0.121(3) Uani 1 1 d .
H36 H 0.5090 0.5655 0.2936 0.145 Uiso 1 1 calc R
C38 C 0.5521(6) 0.4948(4) 0.3634(3) 0.124(4) Uani 1 1 d .
H38 H 0.5474 0.4873 0.3897 0.149 Uiso 1 1 calc R
C39 C 0.5870(6) 0.4697(4) 0.3418(4) 0.133(4) Uani 1 1 d .
H39 H 0.6087 0.4452 0.3534 0.159 Uiso 1 1 calc R
C40 C 0.4861(5) 0.5614(4) 0.3671(3) 0.115(3) Uani 1 1 d .
C41 C 0.4928(5) 0.6054(4) 0.3651(3) 0.117(3) Uani 1 1 d .
H41 H 0.5207 0.6166 0.3483 0.141 Uiso 1 1 calc R
C42 C 0.4228(5) 0.6181(5) 0.4107(3) 0.123(3) Uani 1 1 d .
C43 C 0.4149(6) 0.5742(6) 0.4137(4) 0.151(5) Uani 1 1 d .
H43 H 0.3872 0.5634 0.4309 0.181 Uiso 1 1 calc R
C44 C 0.4459(7) 0.5455(4) 0.3924(4) 0.143(4) Uani 1 1 d .
H44 H 0.4400 0.5151 0.3950 0.171 Uiso 1 1 calc R
C45 C 0.3914(6) 0.6510(5) 0.4328(4) 0.150(4) Uani 1 1 d .
H45 H 0.3622 0.6422 0.4499 0.179 Uiso 1 1 calc R
C46 C 0.3765(7) 0.7231(3) 0.4539(3) 0.241(3) Uani 1 1 d G
C47 C 0.3590(7) 0.7632(4) 0.4377(3) 0.241(3) Uani 1 1 d G
H47 H 0.3560 0.7674 0.4100 0.289 Uiso 1 1 calc R
C48 C 0.3459(6) 0.7973(3) 0.4619(4) 0.241(3) Uani 1 1 d G
H48 H 0.3339 0.8247 0.4509 0.289 Uiso 1 1 calc R
C49 C 0.3502(6) 0.7911(3) 0.5024(3) 0.241(3) Uani 1 1 d GD
C50 C 0.3677(7) 0.7510(4) 0.5186(2) 0.241(3) Uani 1 1 d G
H50 H 0.3707 0.7468 0.5463 0.289 Uiso 1 1 calc R
C51 C 0.3809(6) 0.7170(3) 0.4944(4) 0.241(3) Uani 1 1 d G
H51 H 0.3928 0.6895 0.5054 0.289 Uiso 1 1 calc R
C52 C 0.3474(9) 0.8302(4) 0.5296(4) 0.241(3) Uani 1 1 d D
H52A H 0.3329 0.8557 0.5139 0.362 Uiso 0.50 1 calc PR
H52B H 0.3891 0.8359 0.5436 0.362 Uiso 0.50 1 calc PR
H52C H 0.3183 0.8241 0.5486 0.362 Uiso 0.50 1 calc PR
H52D H 0.3607 0.8215 0.5568 0.362 Uiso 0.50 1 calc PR
H52E H 0.3045 0.8412 0.5271 0.362 Uiso 0.50 1 calc PR
H52F H 0.3753 0.8530 0.5221 0.362 Uiso 0.50 1 calc PR
C53 C 0.4291(5) 0.5700(7) 0.2082(6) 0.306(5) Uani 1 1 d G
C54 C 0.3966(9) 0.5397(5) 0.1835(5) 0.306(5) Uani 1 1 d G
H54 H 0.4186 0.5172 0.1723 0.367 Uiso 1 1 calc R
C55 C 0.3319(8) 0.5424(5) 0.1751(5) 0.306(5) Uani 1 1 d G
H55 H 0.3098 0.5217 0.1581 0.367 Uiso 1 1 calc R
C56 C 0.2997(5) 0.5754(7) 0.1914(6) 0.306(5) Uani 1 1 d G
C57 C 0.3322(9) 0.6057(5) 0.2162(5) 0.306(5) Uani 1 1 d G
H57 H 0.3102 0.6282 0.2274 0.367 Uiso 1 1 calc R
C58 C 0.3969(8) 0.6030(6) 0.2246(5) 0.306(5) Uani 1 1 d G
H58 H 0.4191 0.6237 0.2415 0.367 Uiso 1 1 calc R
C59 C 0.2228(9) 0.5741(8) 0.1806(8) 0.306(5) Uani 1 1 d .
H59A H 0.2110 0.5499 0.1627 0.459 Uiso 0.50 1 calc PR
H59B H 0.2083 0.6013 0.1679 0.459 Uiso 0.50 1 calc PR
H59C H 0.2036 0.5703 0.2048 0.459 Uiso 0.50 1 calc PR
H59D H 0.2043 0.5978 0.1942 0.459 Uiso 0.50 1 calc PR
H59E H 0.2070 0.5463 0.1890 0.459 Uiso 0.50 1 calc PR
H59F H 0.2117 0.5774 0.1521 0.459 Uiso 0.50 1 calc PR
C60 C 0.5189(8) 0.6017(7) 0.2089(4) 0.170(6) Uani 1 1 d .
H60 H 0.4937 0.6266 0.2025 0.204 Uiso 1 1 calc R
C61 C 0.5863(9) 0.6049(5) 0.2177(4) 0.141(5) Uani 1 1 d .
C62 C 0.6826(7) 0.5719(4) 0.2423(3) 0.122(4) Uani 1 1 d .
H62 H 0.7035 0.5458 0.2509 0.146 Uiso 1 1 calc R
C63 C 0.7174(5) 0.6094(4) 0.2430(3) 0.113(3) Uani 1 1 d .
C64 C 0.6815(7) 0.6473(4) 0.2288(3) 0.133(4) Uani 1 1 d .
H64 H 0.7016 0.6746 0.2282 0.159 Uiso 1 1 calc R
C65 C 0.6171(7) 0.6438(6) 0.2160(4) 0.151(5) Uani 1 1 d .
H65 H 0.5944 0.6687 0.2060 0.182 Uiso 1 1 calc R
C66 C 0.6098(7) 0.5939(6) -0.0490(5) 0.147(4) Uani 1 1 d .
C67 C 0.5672(9) 0.5672(8) -0.0286(5) 0.187(6) Uani 1 1 d .
H67 H 0.5499 0.5796 -0.0070 0.224 Uiso 1 1 calc R
C68 C 0.5513(9) 0.5254(8) -0.0389(5) 0.173(6) Uani 1 1 d .
H68 H 0.5222 0.5097 -0.0257 0.208 Uiso 1 1 calc R
C69 C 0.5764(10) 0.5082(7) -0.0665(9) 0.197(7) Uani 1 1 d .
C71 C 0.6320(8) 0.5741(6) -0.0795(6) 0.189(7) Uani 1 1 d .
H71 H 0.6575 0.5902 -0.0950 0.227 Uiso 1 1 calc R
C72 C 0.5598(9) 0.4592(6) -0.0804(6) 0.241(8) Uani 1 1 d .
H72A H 0.5823 0.4518 -0.1026 0.361 Uiso 0.50 1 calc PR
H72B H 0.5147 0.4567 -0.0886 0.361 Uiso 0.50 1 calc PR
H72C H 0.5722 0.4393 -0.0585 0.361 Uiso 0.50 1 calc PR
H72D H 0.5305 0.4467 -0.0639 0.361 Uiso 0.50 1 calc PR
H72E H 0.5981 0.4418 -0.0779 0.361 Uiso 0.50 1 calc PR
H72F H 0.5406 0.4592 -0.1079 0.361 Uiso 0.50 1 calc PR
C73 C 0.6265(7) 0.6654(7) -0.0653(5) 0.169(6) Uani 1 1 d .
H73 H 0.6165 0.6584 -0.0924 0.203 Uiso 1 1 calc R
C74 C 0.6470(7) 0.7087(6) -0.0530(5) 0.149(4) Uani 1 1 d .
C75 C 0.6737(6) 0.7571(5) -0.0017(4) 0.137(4) Uani 1 1 d .
H75 H 0.6808 0.7626 0.0257 0.164 Uiso 1 1 calc R
C76 C 0.6814(7) 0.7906(6) -0.0287(5) 0.153(5) Uani 1 1 d .
C77 C 0.6724(8) 0.7832(6) -0.0677(6) 0.186(6) Uani 1 1 d .
H77 H 0.6775 0.8058 -0.0858 0.223 Uiso 1 1 calc R
C78 C 0.6551(8) 0.7407(7) -0.0812(5) 0.174(5) Uani 1 1 d .
H78 H 0.6492 0.7341 -0.1085 0.209 Uiso 1 1 calc R
C79 C 0.7014(9) 0.8325(5) -0.0109(4) 0.149(5) Uani 1 1 d .
C80 C 0.6733(5) 0.8517(5) 0.0188(4) 0.121(3) Uani 1 1 d .
H80 H 0.6426 0.8355 0.0301 0.145 Uiso 1 1 calc R
C81 C 0.7355(7) 0.9136(5) 0.0184(4) 0.131(4) Uani 1 1 d .
C82 C 0.7655(7) 0.8989(5) -0.0109(5) 0.166(6) Uani 1 1 d .
H82 H 0.7975 0.9154 -0.0205 0.199 Uiso 1 1 calc R
C83 C 0.7480(7) 0.8587(7) -0.0265(4) 0.153(5) Uani 1 1 d .
H83 H 0.7671 0.8481 -0.0481 0.183 Uiso 1 1 calc R
C84 C 0.7462(6) 0.9562(5) 0.0375(4) 0.135(4) Uani 1 1 d .
H84 H 0.7753 0.9754 0.0281 0.162 Uiso 1 1 calc R
C85 C 0.7295(4) 1.0100(3) 0.0828(4) 0.137(4) Uani 1 1 d G
C86 C 0.7345(5) 1.0467(5) 0.0599(3) 0.170(5) Uani 1 1 d G
H86 H 0.7323 1.0441 0.0321 0.204 Uiso 1 1 calc R
C87 C 0.7428(5) 1.0872(4) 0.0777(5) 0.189(6) Uani 1 1 d G
H87 H 0.7462 1.1123 0.0620 0.227 Uiso 1 1 calc R
C88 C 0.7460(4) 1.0910(3) 0.1183(5) 0.172(5) Uani 1 1 d G
C89 C 0.7410(4) 1.0542(5) 0.1412(3) 0.153(5) Uani 1 1 d G
H89 H 0.7432 1.0568 0.1690 0.184 Uiso 1 1 calc R
C90 C 0.7328(4) 1.0138(4) 0.1235(4) 0.131(4) Uani 1 1 d G
H90 H 0.7294 0.9887 0.1391 0.157 Uiso 1 1 calc R
C91 C 0.7514(8) 1.1367(5) 0.1382(6) 0.224(7) Uani 1 1 d .
H91A H 0.7544 1.1589 0.1181 0.335 Uiso 0.50 1 calc PR
H91B H 0.7888 1.1376 0.1577 0.335 Uiso 0.50 1 calc PR
H91C H 0.7143 1.1421 0.1513 0.335 Uiso 0.50 1 calc PR
H91D H 0.7506 1.1335 0.1666 0.335 Uiso 0.50 1 calc PR
H91E H 0.7162 1.1548 0.1271 0.335 Uiso 0.50 1 calc PR
H91F H 0.7907 1.1503 0.1334 0.335 Uiso 0.50 1 calc PR
C92 C 0.5120(7) 0.8657(6) 0.0490(5) 0.318(5) Uani 1 1 d G
C93 C 0.4655(9) 0.8956(4) 0.0361(6) 0.318(5) Uani 1 1 d G
H93 H 0.4664 0.9237 0.0474 0.382 Uiso 1 1 calc R
C94 C 0.4178(7) 0.8842(5) 0.0067(6) 0.318(5) Uani 1 1 d G
H94 H 0.3860 0.9046 -0.0021 0.382 Uiso 1 1 calc R
C95 C 0.4165(7) 0.8430(6) -0.0098(5) 0.318(5) Uani 1 1 d G
C96 C 0.4629(9) 0.8132(4) 0.0030(6) 0.318(5) Uani 1 1 d G
H96 H 0.4620 0.7851 -0.0083 0.382 Uiso 1 1 calc R
C97 C 0.5107(7) 0.8245(5) 0.0324(6) 0.318(5) Uani 1 1 d G
H97 H 0.5424 0.8042 0.0412 0.382 Uiso 1 1 calc R
C98 C 0.3664(10) 0.8259(7) -0.0392(8) 0.318(5) Uani 1 1 d .
H98A H 0.3739 0.7951 -0.0438 0.477 Uiso 0.50 1 calc PR
H98B H 0.3660 0.8419 -0.0640 0.477 Uiso 0.50 1 calc PR
H98C H 0.3259 0.8294 -0.0294 0.477 Uiso 0.50 1 calc PR
H98D H 0.3367 0.8491 -0.0477 0.477 Uiso 0.50 1 calc PR
H98E H 0.3445 0.8024 -0.0275 0.477 Uiso 0.50 1 calc PR
H98F H 0.3846 0.8149 -0.0620 0.477 Uiso 0.50 1 calc PR
C99 C 0.5729(8) 0.8571(6) 0.1054(5) 0.172(6) Uani 1 1 d .
H99 H 0.5426 0.8372 0.1123 0.207 Uiso 1 1 calc R
C100 C 0.6320(9) 0.8629(4) 0.1289(4) 0.140(5) Uani 1 1 d .
C101 C 0.7333(7) 0.8927(3) 0.1398(5) 0.128(4) Uani 1 1 d .
H101 H 0.7620 0.9128 0.1311 0.154 Uiso 1 1 calc R
C102 C 0.7546(7) 0.8678(4) 0.1717(4) 0.119(4) Uani 1 1 d .
C103 C 0.7093(7) 0.8400(4) 0.1858(3) 0.129(4) Uani 1 1 d .
H103 H 0.7189 0.8234 0.2091 0.154 Uiso 1 1 calc R
C104 C 0.6495(6) 0.8386(4) 0.1634(5) 0.140(4) Uani 1 1 d .
H104 H 0.6191 0.8201 0.1722 0.168 Uiso 1 1 calc R
C105 C 0.5943(8) 0.9591(7) -0.0179(6) 0.191(3) Uani 1 1 d .
C106 C 0.5781(7) 0.9193(6) -0.0367(5) 0.191(3) Uani 1 1 d .
H106 H 0.5658 0.8957 -0.0216 0.230 Uiso 1 1 calc R
C107 C 0.5795(7) 0.9138(6) -0.0757(5) 0.191(3) Uani 1 1 d .
H107 H 0.5706 0.8860 -0.0870 0.230 Uiso 1 1 calc R
C108 C 0.5936(7) 0.9476(7) -0.0998(5) 0.191(3) Uani 1 1 d .
C109 C 0.6069(7) 0.9879(6) -0.0829(5) 0.191(3) Uani 1 1 d .
H109 H 0.6147 1.0113 -0.0997 0.230 Uiso 1 1 calc R
C110 C 0.6094(8) 0.9962(6) -0.0427(5) 0.196(6) Uani 1 1 d .
H110 H 0.6202 1.0240 -0.0318 0.235 Uiso 1 1 calc R
C111 C 0.5900(7) 0.9414(5) -0.1425(4) 0.191(3) Uani 1 1 d .
H11A H 0.5796 0.9112 -0.1491 0.287 Uiso 0.50 1 calc PR
H11B H 0.6304 0.9486 -0.1511 0.287 Uiso 0.50 1 calc PR
H11C H 0.5575 0.9604 -0.1559 0.287 Uiso 0.50 1 calc PR
H11D H 0.5988 0.9690 -0.1549 0.287 Uiso 0.50 1 calc PR
H11E H 0.5480 0.9315 -0.1529 0.287 Uiso 0.50 1 calc PR
H11F H 0.6208 0.9197 -0.1481 0.287 Uiso 0.50 1 calc PR
C112 C 0.5764(6) 0.9998(6) 0.0346(4) 0.140(5) Uani 1 1 d .
H112 H 0.5609 1.0214 0.0161 0.168 Uiso 1 1 calc R
C113 C 0.5791(5) 1.0092(5) 0.0754(6) 0.143(5) Uani 1 1 d .
C114 C 0.5988(6) 0.9807(4) 0.1393(5) 0.133(4) Uani 1 1 d .
H114 H 0.6108 0.9565 0.1557 0.160 Uiso 1 1 calc R
C115 C 0.5861(5) 1.0181(5) 0.1567(5) 0.137(4) Uani 1 1 d .
C116 C 0.5690(6) 1.0559(4) 0.1319(6) 0.159(5) Uani 1 1 d .
H116 H 0.5602 1.0834 0.1424 0.191 Uiso 1 1 calc R
C117 C 0.5666(6) 1.0485(6) 0.0918(5) 0.150(5) Uani 1 1 d .
H117 H 0.5555 1.0721 0.0744 0.180 Uiso 1 1 calc R
C118 C 0.5911(7) 1.0245(5) 0.1998(5) 0.139(4) Uani 1 1 d .
C119 C 0.5652(6) 0.9949(4) 0.2246(5) 0.136(4) Uani 1 1 d .
H119 H 0.5445 0.9703 0.2124 0.163 Uiso 1 1 calc R
C120 C 0.6017(7) 1.0308(5) 0.2828(5) 0.142(4) Uani 1 1 d .
C121 C 0.6276(8) 1.0622(5) 0.2614(6) 0.178(6) Uani 1 1 d .
H121 H 0.6494 1.0862 0.2740 0.213 Uiso 1 1 calc R
C122 C 0.6210(7) 1.0577(6) 0.2209(6) 0.161(5) Uani 1 1 d .
H122 H 0.6389 1.0796 0.2064 0.193 Uiso 1 1 calc R
C123 C 0.6046(6) 1.0292(4) 0.3240(5) 0.135(4) Uani 1 1 d .
H123 H 0.6236 1.0527 0.3390 0.162 Uiso 1 1 calc R
C124 C 0.5842(6) 0.9976(5) 0.3830(5) 0.1605(19) Uani 1 1 d .
C125 C 0.5702(6) 1.0381(5) 0.4049(4) 0.1605(19) Uani 1 1 d .
H125 H 0.5612 1.0649 0.3917 0.193 Uiso 1 1 calc R
C126 C 0.5713(6) 1.0342(5) 0.4455(4) 0.1605(19) Uani 1 1 d .
H126 H 0.5633 1.0596 0.4597 0.193 Uiso 1 1 calc R
C127 C 0.5828(6) 0.9967(6) 0.4666(4) 0.1605(19) Uani 1 1 d .
C128 C 0.5997(6) 0.9576(5) 0.4473(4) 0.1605(19) Uani 1 1 d .
H128 H 0.6106 0.9317 0.4615 0.193 Uiso 1 1 calc R
C129 C 0.5994(6) 0.9599(5) 0.4057(4) 0.1605(19) Uani 1 1 d .
H129 H 0.6099 0.9345 0.3924 0.193 Uiso 1 1 calc R
C130 C 0.5842(6) 0.9941(5) 0.5108(4) 0.1605(19) Uani 1 1 d .
H13A H 0.5925 0.9642 0.5195 0.241 Uiso 0.50 1 calc PR
H13B H 0.5438 1.0034 0.5180 0.241 Uiso 0.50 1 calc PR
H13C H 0.6173 1.0130 0.5235 0.241 Uiso 0.50 1 calc PR
H13D H 0.5766 1.0229 0.5212 0.241 Uiso 0.50 1 calc PR
H13E H 0.6253 0.9837 0.5226 0.241 Uiso 0.50 1 calc PR
H13F H 0.5518 0.9740 0.5172 0.241 Uiso 0.50 1 calc PR
C131 C 0.4050(5) 0.9191(6) 0.2399(4) 0.292(5) Uani 1 1 d G
C132 C 0.3856(7) 0.9580(5) 0.2218(5) 0.292(5) Uani 1 1 d G
H132 H 0.4138 0.9817 0.2223 0.351 Uiso 1 1 calc R
C133 C 0.3248(8) 0.9621(5) 0.2029(5) 0.292(5) Uani 1 1 d G
H133 H 0.3115 0.9887 0.1905 0.351 Uiso 1 1 calc R
C134 C 0.2836(5) 0.9274(6) 0.2022(4) 0.292(5) Uani 1 1 d G
C135 C 0.3030(7) 0.8886(5) 0.2204(5) 0.292(5) Uani 1 1 d G
H135 H 0.2749 0.8649 0.2199 0.351 Uiso 1 1 calc R
C136 C 0.3638(8) 0.8844(5) 0.2392(5) 0.292(5) Uani 1 1 d G
H136 H 0.3771 0.8579 0.2516 0.351 Uiso 1 1 calc R
C137 C 0.2210(8) 0.9378(8) 0.1830(7) 0.292(5) Uani 1 1 d .
H13G H 0.1946 0.9119 0.1823 0.438 Uiso 0.50 1 calc PR
H13H H 0.2235 0.9478 0.1561 0.438 Uiso 0.50 1 calc PR
H13I H 0.2028 0.9607 0.1978 0.438 Uiso 0.50 1 calc PR
H13J H 0.2193 0.9684 0.1752 0.438 Uiso 0.50 1 calc PR
H13K H 0.1905 0.9325 0.2013 0.438 Uiso 0.50 1 calc PR
H13L H 0.2111 0.9195 0.1597 0.438 Uiso 0.50 1 calc PR
C138 C 0.4926(6) 0.8855(5) 0.2540(4) 0.146(5) Uani 1 1 d .
H138 H 0.4714 0.8640 0.2375 0.175 Uiso 1 1 calc R
C139 C 0.5583(6) 0.8763(4) 0.2743(3) 0.120(4) Uani 1 1 d .
C140 C 0.6449(7) 0.9061(4) 0.3147(3) 0.114(3) Uani 1 1 d .
H140 H 0.6615 0.9295 0.3308 0.137 Uiso 1 1 calc R
C141 C 0.6828(7) 0.8692(4) 0.3100(3) 0.120(3) Uani 1 1 d .
C142 C 0.6537(7) 0.8354(4) 0.2866(3) 0.123(3) Uani 1 1 d .
H142 H 0.6766 0.8095 0.2838 0.148 Uiso 1 1 calc R
C143 C 0.5926(7) 0.8383(4) 0.2673(4) 0.138(4) Uani 1 1 d .
H143 H 0.5748 0.8160 0.2504 0.165 Uiso 1 1 calc R
C144 C 0.4444(10) 1.0514(5) 0.2912(7) 0.461(9) Uani 1 1 d GD
C145 C 0.4273(12) 1.0489(4) 0.2508(7) 0.461(9) Uani 1 1 d G
H145 H 0.4249 1.0215 0.2380 0.553 Uiso 1 1 calc R
C146 C 0.4139(12) 1.0865(5) 0.2289(5) 0.461(9) Uani 1 1 d GD
H146 H 0.4023 1.0848 0.2013 0.553 Uiso 1 1 calc R
C147 C 0.4175(8) 1.1266(4) 0.2476(5) 0.461(9) Uani 1 1 d GD
C148 C 0.4346(12) 1.1291(5) 0.2880(5) 0.461(9) Uani 1 1 d GD
H148 H 0.4371 1.1565 0.3008 0.553 Uiso 1 1 calc R
C149 C 0.4480(13) 1.0915(7) 0.3099(5) 0.461(9) Uani 1 1 d G
H149 H 0.4596 1.0933 0.3375 0.553 Uiso 1 1 calc R
C150 C 0.4019(15) 1.1678(6) 0.2235(7) 0.461(9) Uani 1 1 d D
H15A H 0.3910 1.1601 0.1957 0.691 Uiso 0.50 1 calc PR
H15B H 0.4383 1.1871 0.2263 0.691 Uiso 0.50 1 calc PR
H15C H 0.3665 1.1825 0.2330 0.691 Uiso 0.50 1 calc PR
H15D H 0.4062 1.1930 0.2410 0.691 Uiso 0.50 1 calc PR
H15E H 0.3589 1.1661 0.2103 0.691 Uiso 0.50 1 calc PR
H15F H 0.4307 1.1707 0.2037 0.691 Uiso 0.50 1 calc PR
C151 C 0.4275(6) 0.9989(5) 0.3402(5) 0.146(5) Uani 1 1 d .
H151 H 0.4007 1.0197 0.3497 0.175 Uiso 1 1 calc R
C152 C 0.4386(6) 0.9582(5) 0.3605(4) 0.124(4) Uani 1 1 d .
C153 C 0.4904(5) 0.8943(5) 0.3665(4) 0.123(3) Uani 1 1 d .
H153 H 0.5167 0.8741 0.3557 0.147 Uiso 1 1 calc R
C154 C 0.4685(7) 0.8812(5) 0.4010(4) 0.137(4) Uani 1 1 d .
C155 C 0.4282(6) 0.9129(5) 0.4156(4) 0.138(4) Uani 1 1 d .
H155 H 0.4115 0.9078 0.4395 0.166 Uiso 1 1 calc R
C156 C 0.4143(6) 0.9497(5) 0.3953(5) 0.133(4) Uani 1 1 d .
H156 H 0.3872 0.9703 0.4050 0.160 Uiso 1 1 calc R
C157 C 0.4875(6) 0.8444(5) 0.4216(5) 0.137(4) Uani 1 1 d .
C158 C 0.4816(5) 0.8037(5) 0.4008(4) 0.135(4) Uani 1 1 d .
H158 H 0.4650 0.8038 0.3737 0.162 Uiso 1 1 calc R
C159 C 0.5182(6) 0.7672(5) 0.4579(5) 0.142(5) Uani 1 1 d .
C160 C 0.5221(6) 0.8052(6) 0.4804(5) 0.142(5) Uani 1 1 d .
H160 H 0.5360 0.8048 0.5079 0.171 Uiso 1 1 calc R
C161 C 0.5057(6) 0.8413(5) 0.4618(5) 0.139(5) Uani 1 1 d .
H161 H 0.5063 0.8671 0.4768 0.167 Uiso 1 1 calc R
C162 C 0.5354(6) 0.7245(7) 0.4759(4) 0.165(6) Uani 1 1 d .
H162 H 0.5479 0.7227 0.5035 0.198 Uiso 1 1 calc R
C163 C 0.5492(5) 0.6460(5) 0.4701(4) 0.124(4) Uani 1 1 d .
C164 C 0.5284(6) 0.6306(6) 0.5047(4) 0.160(5) Uani 1 1 d .
H164 H 0.5044 0.6491 0.5191 0.192 Uiso 1 1 calc R
C165 C 0.5420(7) 0.5889(7) 0.5185(5) 0.172(5) Uani 1 1 d .
H165 H 0.5321 0.5798 0.5435 0.206 Uiso 1 1 calc R
C166 C 0.5715(8) 0.5600(5) 0.4935(6) 0.166(5) Uani 1 1 d .
C167 C 0.5927(6) 0.5739(5) 0.4602(4) 0.133(4) Uani 1 1 d .
H167 H 0.6155 0.5552 0.4452 0.159 Uiso 1 1 calc R
C168 C 0.5799(6) 0.6164(5) 0.4486(4) 0.132(4) Uani 1 1 d .
H168 H 0.5928 0.6259 0.4245 0.159 Uiso 1 1 calc R
C169 C 0.5862(7) 0.5116(5) 0.5110(5) 0.194(6) Uani 1 1 d .
H16A H 0.5685 0.5085 0.5358 0.292 Uiso 0.50 1 calc PR
H16B H 0.6315 0.5071 0.5157 0.292 Uiso 0.50 1 calc PR
H16C H 0.5673 0.4901 0.4920 0.292 Uiso 0.50 1 calc PR
H16D H 0.6097 0.4953 0.4932 0.292 Uiso 0.50 1 calc PR
H16E H 0.5468 0.4967 0.5133 0.292 Uiso 0.50 1 calc PR
H16F H 0.6109 0.5137 0.5370 0.292 Uiso 0.50 1 calc PR
C171 C 0.3684(5) 0.7264(7) 0.3320(6) 0.411(8) Uani 1 1 d GD
C172 C 0.3217(8) 0.6982(6) 0.3406(7) 0.411(8) Uani 1 1 d G
H172 H 0.3326 0.6720 0.3544 0.493 Uiso 1 1 calc R
C173 C 0.2593(7) 0.7083(6) 0.3290(6) 0.411(8) Uani 1 1 d GD
H173 H 0.2274 0.6890 0.3349 0.493 Uiso 1 1 calc R
C174 C 0.2435(5) 0.7466(5) 0.3089(5) 0.411(8) Uani 1 1 d GD
C175 C 0.2901(7) 0.7749(6) 0.3003(6) 0.411(8) Uani 1 1 d GD
H175 H 0.2793 0.8011 0.2866 0.493 Uiso 1 1 calc R
C176 C 0.3525(6) 0.7647(7) 0.3119(7) 0.411(8) Uani 1 1 d G
H176 H 0.3844 0.7840 0.3060 0.493 Uiso 1 1 calc R
C177 C 0.1748(5) 0.7576(9) 0.2954(8) 0.411(8) Uani 1 1 d D
H17A H 0.1723 0.7851 0.2809 0.617 Uiso 0.50 1 calc PR
H17B H 0.1524 0.7603 0.3184 0.617 Uiso 0.50 1 calc PR
H17C H 0.1559 0.7346 0.2782 0.617 Uiso 0.50 1 calc PR
H17D H 0.1481 0.7349 0.3040 0.617 Uiso 0.50 1 calc PR
H17E H 0.1680 0.7597 0.2666 0.617 Uiso 0.50 1 calc PR
H17F H 0.1645 0.7854 0.3068 0.617 Uiso 0.50 1 calc PR
C183 C 0.5127(7) 0.6707(8) 0.0132(8) 0.459(10) Uani 1 1 d GD
C184 C 0.4698(11) 0.6435(8) 0.0279(6) 0.459(10) Uani 1 1 d G
H184 H 0.4802 0.6301 0.0529 0.551 Uiso 1 1 calc R
C185 C 0.4119(9) 0.6359(7) 0.0062(6) 0.459(10) Uani 1 1 d GD
H185 H 0.3826 0.6173 0.0163 0.551 Uiso 1 1 calc R
C186 C 0.3968(6) 0.6555(5) -0.0303(6) 0.459(10) Uani 1 1 d GD
C187 C 0.4396(9) 0.6827(7) -0.0451(6) 0.459(10) Uani 1 1 d GD
H187 H 0.4292 0.6961 -0.0700 0.551 Uiso 1 1 calc R
C188 C 0.4975(8) 0.6903(7) -0.0233(9) 0.459(10) Uani 1 1 d G
H188 H 0.5268 0.7089 -0.0334 0.551 Uiso 1 1 calc R
C189 C 0.3325(8) 0.6477(9) -0.0539(9) 0.459(10) Uani 1 1 d D
H19A H 0.3290 0.6647 -0.0783 0.689 Uiso 0.50 1 calc PR
H19B H 0.2998 0.6566 -0.0382 0.689 Uiso 0.50 1 calc PR
H19C H 0.3278 0.6168 -0.0603 0.689 Uiso 0.50 1 calc PR
H19D H 0.3087 0.6274 -0.0396 0.689 Uiso 0.50 1 calc PR
H19E H 0.3379 0.6355 -0.0797 0.689 Uiso 0.50 1 calc PR
H19F H 0.3099 0.6752 -0.0575 0.689 Uiso 0.50 1 calc PR
C190 C 0.5789(8) 0.6989(5) 0.0716(4) 0.172(5) Uani 1 1 d .
H190 H 0.5440 0.7131 0.0802 0.207 Uiso 1 1 calc R
C191 C 0.6462(7) 0.7036(4) 0.0941(5) 0.132(4) Uani 1 1 d .
C192 C 0.7469(7) 0.6877(3) 0.0891(4) 0.117(3) Uani 1 1 d .
H192 H 0.7778 0.6748 0.0755 0.141 Uiso 1 1 calc R
C193 C 0.7678(7) 0.7074(3) 0.1271(3) 0.116(3) Uani 1 1 d .
C194 C 0.7184(8) 0.7241(4) 0.1460(4) 0.123(4) Uani 1 1 d .
H194 H 0.7277 0.7366 0.1714 0.147 Uiso 1 1 calc R
C195 C 0.6593(8) 0.7229(4) 0.1293(4) 0.131(4) Uani 1 1 d .
H195 H 0.6270 0.7353 0.1421 0.157 Uiso 1 1 calc R
C196 C 0.5926(8) 0.4675(5) 0.0935(5) 0.169(5) Uani 1 1 d .
H196 H 0.6014 0.4548 0.0695 0.203 Uiso 1 1 calc R
C197 C 0.5229(6) 0.5323(5) 0.3457(4) 0.127(4) Uani 1 1 d .
C198 C 0.6190(8) 0.5310(8) -0.0891(5) 0.185(6) Uani 1 1 d .
H198 H 0.6371 0.5170 -0.1096 0.222 Uiso 1 1 calc R
C199 C 0.4722(7) 0.7188(4) 0.3134(4) 0.139(4) Uani 1 1 d .
H200 H 0.4555 0.7215 0.2865 0.166 Uiso 1 1 calc R
C201 C 0.5412(6) 0.7145(3) 0.3269(4) 0.110(3) Uani 1 1 d .
C202 C 0.6175(8) 0.7049(3) 0.3795(3) 0.123(4) Uani 1 1 d .
H202 H 0.6282 0.7010 0.4071 0.147 Uiso 1 1 calc R
C203 C 0.6670(6) 0.7088(3) 0.3556(4) 0.114(3) Uani 1 1 d .
C204 C 0.6481(7) 0.7143(4) 0.3156(4) 0.131(4) Uani 1 1 d .
H204 H 0.6788 0.7157 0.2981 0.157 Uiso 1 1 calc R
C205 C 0.5869(8) 0.7177(4) 0.3008(4) 0.132(4) Uani 1 1 d .
H205 H 0.5749 0.7223 0.2735 0.159 Uiso 1 1 calc R
C206 C 0.4472(13) 0.8969(11) 0.1424(8) 0.287(6) Uani 1 1 d .
C207 C 0.3956(10) 0.8652(8) 0.1229(6) 0.287(6) Uani 1 1 d .
H20A H 0.3943 0.8393 0.1394 0.431 Uiso 1 1 calc R
H20B H 0.4054 0.8567 0.0968 0.431 Uiso 1 1 calc R
H20C H 0.3549 0.8797 0.1202 0.431 Uiso 1 1 calc R
C208 C 0.4698(17) 0.6403(10) 0.1213(9) 0.314(9) Uani 1 1 d .
C209 C 0.4005(13) 0.6554(8) 0.1206(8) 0.314(9) Uani 1 1 d .
H30G H 0.3777 0.6504 0.0944 0.471 Uiso 1 1 calc R
H30H H 0.3996 0.6863 0.1270 0.471 Uiso 1 1 calc R
H30I H 0.3808 0.6388 0.1401 0.471 Uiso 1 1 calc R
N1 N 0.5027(5) 0.4610(3) 0.2134(4) 0.146(3) Uani 1 1 d .
N2 N 0.5666(5) 0.5048(4) 0.1631(3) 0.126(3) Uani 1 1 d .
N3 N 0.6753(5) 0.5959(3) 0.0424(3) 0.124(3) Uani 1 1 d .
N4 N 0.7484(5) 0.6434(4) 0.0004(3) 0.130(3) Uani 1 1 d .
N5 N 0.6323(4) 0.4689(3) 0.2418(3) 0.130(3) Uani 1 1 d .
N6 N 0.5584(5) 0.5154(4) 0.2837(3) 0.124(3) Uani 1 1 d .
N7 N 0.4617(5) 0.6344(3) 0.3861(3) 0.125(3) Uani 1 1 d .
N8 N 0.4035(4) 0.6912(4) 0.4290(3) 0.127(3) Uani 1 1 d .
N9 N 0.4962(6) 0.5659(4) 0.2100(3) 0.150(4) Uani 1 1 d .
N10 N 0.6208(6) 0.5698(3) 0.2301(3) 0.123(3) Uani 1 1 d .
N11 N 0.6221(5) 0.6365(5) -0.0386(3) 0.140(3) Uani 1 1 d .
N12 N 0.6564(4) 0.7173(4) -0.0150(3) 0.134(3) Uani 1 1 d .
N13 N 0.6869(5) 0.8922(4) 0.0328(3) 0.131(3) Uani 1 1 d .
N14 N 0.7179(4) 0.9687(4) 0.0663(4) 0.130(3) Uani 1 1 d .
N15 N 0.5730(4) 0.6742(3) 0.0398(3) 0.131(3) Uani 1 1 d D
N16 N 0.6898(6) 0.6864(3) 0.0725(3) 0.127(3) Uani 1 1 d .
N17 N 0.5934(5) 0.9646(4) 0.0220(4) 0.138(4) Uani 1 1 d .
N18 N 0.5957(4) 0.9753(4) 0.1005(4) 0.133(3) Uani 1 1 d .
N19 N 0.5671(5) 0.9980(4) 0.2638(4) 0.127(3) Uani 1 1 d .
N20 N 0.5832(4) 0.9984(3) 0.3419(3) 0.128(3) Uani 1 1 d .
N21 N 0.5635(5) 0.8807(4) 0.0742(4) 0.155(4) Uani 1 1 d .
N22 N 0.6753(6) 0.8915(3) 0.1194(3) 0.132(3) Uani 1 1 d .
N23 N 0.4532(5) 1.0073(3) 0.3096(3) 0.162(4) Uani 1 1 d D
N24 N 0.4797(4) 0.9316(4) 0.3461(3) 0.119(3) Uani 1 1 d .
N25 N 0.4989(5) 0.7652(4) 0.4183(3) 0.131(3) Uani 1 1 d .
N26 N 0.5338(4) 0.6882(4) 0.4539(3) 0.133(3) Uani 1 1 d .
N27 N 0.4648(6) 0.9221(3) 0.2590(3) 0.144(4) Uani 1 1 d .
N28 N 0.5862(6) 0.9081(3) 0.2968(3) 0.120(3) Uani 1 1 d .
N29 N 0.4370(5) 0.7185(3) 0.3421(3) 0.156(4) Uani 1 1 d D
N30 N 0.5568(5) 0.7065(3) 0.3651(3) 0.116(3) Uani 1 1 d .
N31 N 0.4932(10) 0.9082(8) 0.1600(6) 0.287(6) Uani 1 1 d .
N32 N 0.5278(12) 0.6274(8) 0.1238(8) 0.314(9) Uani 1 1 d .
O1 O 0.1302(7) 0.1397(5) 0.0824(6) 0.468(9) Uani 1 1 d D
O2 O 0.0258(8) 0.1353(5) 0.0814(6) 0.468(9) Uani 1 1 d D
O3 O 0.0855(9) 0.0756(5) 0.0942(6) 0.468(9) Uani 1 1 d D
O4 O 0.0726(10) 0.1045(6) 0.0334(4) 0.468(9) Uani 1 1 d D
O5 O 0.2398(11) 0.4364(8) 0.1329(5) 0.368(12) Uani 1 1 d .
O6 O 0.1266(8) 0.4488(5) 0.1035(5) 0.292(7) Uani 1 1 d .
O7 O 0.2013(10) 0.5063(7) 0.1139(8) 0.423(16) Uani 1 1 d .
O8 O 0.2155(9) 0.4574(5) 0.0656(5) 0.310(8) Uani 1 1 d .
O9 O 0.8411(8) 0.3648(5) 0.0530(5) 0.282(7) Uani 1 1 d .
O10 O 0.8081(8) 0.4362(5) 0.0538(4) 0.274(7) Uani 1 1 d .
O11 O 0.8613(6) 0.4084(4) 0.0035(3) 0.228(5) Uani 1 1 d .
O12 O 0.9112(8) 0.4224(6) 0.0687(4) 0.284(8) Uani 1 1 d .
O13 O 0.7452(6) 0.6055(4) 0.1522(3) 0.209(4) Uani 1 1 d .
O14 O 0.7981(5) 0.5424(3) 0.1613(3) 0.189(4) Uani 1 1 d .
O15 O 0.8146(5) 0.5889(3) 0.1104(3) 0.188(4) Uani 1 1 d .
O16 O 0.8540(5) 0.6060(3) 0.1735(3) 0.172(3) Uani 1 1 d .
O17 O 0.4802(6) 0.7077(5) 0.2078(5) 0.308(4) Uani 1 1 d D
O18 O 0.4744(6) 0.7823(5) 0.2183(5) 0.308(4) Uani 1 1 d D
O19 O 0.4861(7) 0.7555(5) 0.1537(5) 0.308(4) Uani 1 1 d D
O20 O 0.5723(6) 0.7526(5) 0.2045(5) 0.308(4) Uani 1 1 d D
O21 O 0.7624(5) 0.8072(3) 0.0914(3) 0.187(4) Uani 1 1 d .
O22 O 0.8695(6) 0.8091(3) 0.1206(3) 0.186(4) Uani 1 1 d .
O23 O 0.8329(5) 0.8598(3) 0.0747(3) 0.201(4) Uani 1 1 d .
O24 O 0.8451(4) 0.7877(3) 0.0567(3) 0.172(3) Uani 1 1 d .
O25 O 0.6961(6) 0.9359(4) 0.2343(3) 0.213(4) Uani 1 1 d .
O26 O 0.7668(5) 0.9860(3) 0.2184(3) 0.198(4) Uani 1 1 d .
O27 O 0.2576(10) 0.9311(7) 0.0933(5) 0.290(13) Uiso 0.50 1 d PD
O28 O 0.2379(10) 0.9708(5) 0.0404(6) 0.199(8) Uiso 0.50 1 d PD
O29 O 0.2954(8) 0.9120(6) 0.0392(5) 0.175(6) Uiso 0.50 1 d PD
O30 O 0.1952(8) 0.9118(6) 0.0386(5) 0.179(7) Uiso 0.50 1 d PD
Cl1 Cl 0.0772(4) 0.1142(2) 0.07440(18) 0.293(3) Uani 1 1 d D
Cl2 Cl 0.1964(4) 0.4615(3) 0.1066(3) 0.260(3) Uani 1 1 d .
Cl3 Cl 0.8560(3) 0.4104(2) 0.04514(17) 0.2009(17) Uani 1 1 d .
Cl5 Cl 0.5019(4) 0.75254(18) 0.19181(17) 0.247(3) Uani 1 1 d .
Cl4 Cl 0.8033(2) 0.58489(15) 0.14883(12) 0.1516(12) Uani 1 1 d .
Cl6 Cl 0.8281(2) 0.81638(13) 0.08595(14) 0.1603(13) Uani 1 1 d .
Cl8 Cl 0.7500 0.9606(2) 0.2500 0.169(2) Uani 1 2 d S
Cl7 Cl 0.7500 0.75271(11) 0.2500 0.1281(13) Uani 1 2 d S
Cl9 Cl 0.2466(3) 0.9287(2) 0.0548(2) 0.146(2) Uani 0.50 1 d PD
Ni1 Ni 0.56182(9) 0.51645(6) 0.22364(5) 0.1339(7) Uani 1 1 d .
Ni2 Ni 0.66010(9) 0.65867(6) 0.01838(5) 0.1321(7) Uani 1 1 d .
Ni3 Ni 0.63789(9) 0.92631(6) 0.07030(6) 0.1327(7) Uani 1 1 d .
Ni4 Ni 0.52229(9) 0.95945(6) 0.30161(5) 0.1278(6) Uani 1 1 d .
Ni5 Ni 0.48278(9) 0.70131(6) 0.39740(5) 0.1259(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C2 C1 C6 120.0 . .
C2 C1 N1 118.5(11) . .
C6 C1 N1 121.4(11) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C7 122.9(13) . .
C5 C4 C7 117.0(13) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C7 H7D 109.5 . .
H7A C7 H7D 141.1 . .
H7B C7 H7D 56.3 . .
H7C C7 H7D 56.3 . .
C4 C7 H7E 109.5 . .
H7A C7 H7E 56.3 . .
H7B C7 H7E 141.1 . .
H7C C7 H7E 56.3 . .
H7D C7 H7E 109.5 . .
C4 C7 H7F 109.5 . .
H7A C7 H7F 56.3 . .
H7B C7 H7F 56.3 . .
H7C C7 H7F 141.1 . .
H7D C7 H7F 109.5 . .
H7E C7 H7F 109.5 . .
N1 C8 C9 115.8(13) . .
N1 C8 H8 122.1 . .
C9 C8 H8 122.1 . .
N2 C9 C13 122.5(13) . .
N2 C9 C8 118.9(15) . .
C13 C9 C8 118.7(15) . .
N2 C10 C11 124.5(12) . .
N2 C10 H10 117.7 . .
C11 C10 H10 117.7 . .
C10 C11 C196 118.1(13) . .
C10 C11 C14 122.1(13) . .
C196 C11 C14 119.7(14) . .
C196 C13 C9 117.4(13) . .
C196 C13 H13 121.3 . .
C9 C13 H13 121.3 . .
C15 C14 C18 119.7(12) . .
C15 C14 C11 124.7(13) . .
C18 C14 C11 115.5(14) . .
N3 C15 C14 123.6(11) . .
N3 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
N3 C16 C17 121.0(13) . .
N3 C16 C19 114.6(14) . .
C17 C16 C19 124.2(15) . .
C16 C17 C18 120.2(13) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C14 C18 C17 116.0(12) . .
C14 C18 H18 122.0 . .
C17 C18 H18 122.0 . .
N4 C19 C16 120.7(13) . .
N4 C19 H19 119.7 . .
C16 C19 H19 119.7 . .
C21 C20 C25 120.0 . .
C21 C20 N4 122.0(11) . .
C25 C20 N4 117.5(11) . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 C26 120.5(13) . .
C24 C23 C26 119.5(13) . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C20 120.0 . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.3 . .
H26C C26 H26D 56.3 . .
C23 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.1 . .
H26C C26 H26E 56.3 . .
H26D C26 H26E 109.5 . .
C23 C26 H26F 109.5 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.3 . .
H26C C26 H26F 141.1 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C28 C27 C32 120.0 . .
C28 C27 N5 119.0(7) . .
C32 C27 N5 121.0(7) . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C33 121.0(8) . .
C31 C30 C33 118.9(8) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C33 H33D 109.5 . .
H33A C33 H33D 141.1 . .
H33B C33 H33D 56.3 . .
H33C C33 H33D 56.3 . .
C30 C33 H33E 109.5 . .
H33A C33 H33E 56.3 . .
H33B C33 H33E 141.1 . .
H33C C33 H33E 56.3 . .
H33D C33 H33E 109.5 . .
C30 C33 H33F 109.5 . .
H33A C33 H33F 56.3 . .
H33B C33 H33F 56.3 . .
H33C C33 H33F 141.1 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
N5 C34 C35 120.0(12) . .
N5 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
N6 C35 C39 122.2(11) . .
N6 C35 C34 114.4(13) . .
C39 C35 C34 123.4(15) . .
N6 C36 C197 124.5(12) . .
N6 C36 H36 117.8 . .
C197 C36 H36 117.8 . .
C39 C38 C197 118.7(11) . .
C39 C38 H38 120.7 . .
C197 C38 H38 120.7 . .
C38 C39 C35 119.3(12) . .
C38 C39 H39 120.3 . .
C35 C39 H39 120.3 . .
C41 C40 C44 117.5(11) . .
C41 C40 C197 121.2(11) . .
C44 C40 C197 121.2(12) . .
C40 C41 N7 123.9(11) . .
C40 C41 H41 118.0 . .
N7 C41 H41 118.0 . .
C43 C42 N7 120.2(12) . .
C43 C42 C45 124.6(13) . .
N7 C42 C45 115.1(12) . .
C42 C43 C44 121.6(12) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C40 C44 C43 119.0(12) . .
C40 C44 H44 120.5 . .
C43 C44 H44 120.5 . .
N8 C45 C42 119.9(12) . .
N8 C45 H45 120.1 . .
C42 C45 H45 120.1 . .
C47 C46 C51 120.0 . .
C47 C46 N8 118.1(9) . .
C51 C46 N8 120.4(9) . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C49 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 C52 119.3(11) . .
C48 C49 C52 119.8(11) . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51 120.0 . .
C46 C51 H51 120.0 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C52 H52D 109.5 . .
H52A C52 H52D 141.1 . .
H52B C52 H52D 56.3 . .
H52C C52 H52D 56.3 . .
C49 C52 H52E 109.5 . .
H52A C52 H52E 56.3 . .
H52B C52 H52E 141.1 . .
H52C C52 H52E 56.3 . .
H52D C52 H52E 109.5 . .
C49 C52 H52F 109.5 . .
H52A C52 H52F 56.3 . .
H52B C52 H52F 56.3 . .
H52C C52 H52F 141.1 . .
H52D C52 H52F 109.5 . .
H52E C52 H52F 109.5 . .
C54 C53 C58 120.0 . .
C54 C53 N9 112.9(16) . .
C58 C53 N9 126.6(16) . .
C53 C54 C55 120.0 . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C56 C55 H55 120.0 . .
C57 C56 C55 120.0 . .
C57 C56 C59 124.5(16) . .
C55 C56 C59 115.5(16) . .
C56 C57 C58 120.0 . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C57 C58 C53 120.0 . .
C57 C58 H58 120.0 . .
C53 C58 H58 120.0 . .
C56 C59 H59A 109.5 . .
C56 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C56 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C56 C59 H59D 109.5 . .
H59A C59 H59D 141.1 . .
H59B C59 H59D 56.3 . .
H59C C59 H59D 56.3 . .
C56 C59 H59E 109.5 . .
H59A C59 H59E 56.3 . .
H59B C59 H59E 141.1 . .
H59C C59 H59E 56.3 . .
H59D C59 H59E 109.5 . .
C56 C59 H59F 109.5 . .
H59A C59 H59F 56.3 . .
H59B C59 H59F 56.3 . .
H59C C59 H59F 141.1 . .
H59D C59 H59F 109.5 . .
H59E C59 H59F 109.5 . .
N9 C60 C61 117.1(18) . .
N9 C60 H60 121.4 . .
C61 C60 H60 121.4 . .
N10 C61 C65 117.6(16) . .
N10 C61 C60 120.6(14) . .
C65 C61 C60 121.8(18) . .
C63 C62 N10 124.1(11) . .
C63 C62 H62 118.0 . .
N10 C62 H62 118.0 . .
C62 C63 C63 121.1(8) . 2_655
C62 C63 C64 113.8(10) . .
C63 C63 C64 125.0(8) 2_655 .
C65 C64 C63 120.5(11) . .
C65 C64 H64 119.7 . .
C63 C64 H64 119.7 . .
C61 C65 C64 121.0(15) . .
C61 C65 H65 119.5 . .
C64 C65 H65 119.5 . .
C71 C66 N11 123.8(18) . .
C71 C66 C67 114.8(16) . .
N11 C66 C67 121.3(18) . .
C68 C67 C66 123.7(17) . .
C68 C67 H67 118.1 . .
C66 C67 H67 118.1 . .
C69 C68 C67 118(2) . .
C69 C68 H68 121.0 . .
C67 C68 H68 121.0 . .
C68 C69 C198 124(2) . .
C68 C69 C72 121(2) . .
C198 C69 C72 115(3) . .
C66 C71 C198 122.2(19) . .
C66 C71 H71 118.9 . .
C198 C71 H71 118.9 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C69 C72 H72D 109.5 . .
H72A C72 H72D 141.1 . .
H72B C72 H72D 56.3 . .
H72C C72 H72D 56.3 . .
C69 C72 H72E 109.5 . .
H72A C72 H72E 56.3 . .
H72B C72 H72E 141.1 . .
H72C C72 H72E 56.3 . .
H72D C72 H72E 109.5 . .
C69 C72 H72F 109.5 . .
H72A C72 H72F 56.3 . .
H72B C72 H72F 56.3 . .
H72C C72 H72F 141.1 . .
H72D C72 H72F 109.5 . .
H72E C72 H72F 109.5 . .
N11 C73 C74 118.6(16) . .
N11 C73 H73 120.7 . .
C74 C73 H73 120.7 . .
N12 C74 C78 121.4(15) . .
N12 C74 C73 118.1(16) . .
C78 C74 C73 120.5(17) . .
N12 C75 C76 119.9(13) . .
N12 C75 H75 120.1 . .
C76 C75 H75 120.1 . .
C75 C76 C77 120.8(17) . .
C75 C76 C79 115.3(15) . .
C77 C76 C79 123.9(16) . .
C76 C77 C78 118.5(16) . .
C76 C77 H77 120.7 . .
C78 C77 H77 120.7 . .
C74 C78 C77 118.2(15) . .
C74 C78 H78 120.9 . .
C77 C78 H78 120.9 . .
C80 C79 C76 123.2(16) . .
C80 C79 C83 115.0(14) . .
C76 C79 C83 121.4(16) . .
N13 C80 C79 124.0(13) . .
N13 C80 H80 118.0 . .
C79 C80 H80 118.0 . .
C82 C81 N13 124.4(14) . .
C82 C81 C84 124.9(16) . .
N13 C81 C84 110.5(13) . .
C81 C82 C83 117.3(14) . .
C81 C82 H82 121.4 . .
C83 C82 H82 121.4 . .
C82 C83 C79 121.9(14) . .
C82 C83 H83 119.0 . .
C79 C83 H83 119.0 . .
N14 C84 C81 123.1(13) . .
N14 C84 H84 118.4 . .
C81 C84 H84 118.4 . .
C86 C85 C90 120.0 . .
C86 C85 N14 122.4(12) . .
C90 C85 N14 117.5(12) . .
C87 C86 C85 120.0 . .
C87 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C86 C87 C88 120.0 . .
C86 C87 H87 120.0 . .
C88 C87 H87 120.0 . .
C89 C88 C87 120.0 . .
C89 C88 C91 119.7(13) . .
C87 C88 C91 120.2(13) . .
C88 C89 C90 120.0 . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C89 C90 C85 120.0 . .
C89 C90 H90 120.0 . .
C85 C90 H90 120.0 . .
C88 C91 H91A 109.5 . .
C88 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C88 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C88 C91 H91D 109.5 . .
H91A C91 H91D 141.1 . .
H91B C91 H91D 56.3 . .
H91C C91 H91D 56.3 . .
C88 C91 H91E 109.5 . .
H91A C91 H91E 56.3 . .
H91B C91 H91E 141.1 . .
H91C C91 H91E 56.3 . .
H91D C91 H91E 109.5 . .
C88 C91 H91F 109.5 . .
H91A C91 H91F 56.3 . .
H91B C91 H91F 56.3 . .
H91C C91 H91F 141.1 . .
H91D C91 H91F 109.5 . .
H91E C91 H91F 109.5 . .
C93 C92 C97 120.0 . .
C93 C92 N21 117.5(16) . .
C97 C92 N21 121.9(16) . .
C92 C93 C94 120.0 . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C93 C94 C95 120.0 . .
C93 C94 H94 120.0 . .
C95 C94 H94 120.0 . .
C96 C95 C94 120.0 . .
C96 C95 C98 114.4(18) . .
C94 C95 C98 125.4(18) . .
C95 C96 C97 120.0 . .
C95 C96 H96 120.0 . .
C97 C96 H96 120.0 . .
C96 C97 C92 120.0 . .
C96 C97 H97 120.0 . .
C92 C97 H97 120.0 . .
C95 C98 H98A 109.5 . .
C95 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C95 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C95 C98 H98D 109.5 . .
H98A C98 H98D 141.1 . .
H98B C98 H98D 56.3 . .
H98C C98 H98D 56.3 . .
C95 C98 H98E 109.5 . .
H98A C98 H98E 56.3 . .
H98B C98 H98E 141.1 . .
H98C C98 H98E 56.3 . .
H98D C98 H98E 109.5 . .
C95 C98 H98F 109.5 . .
H98A C98 H98F 56.3 . .
H98B C98 H98F 56.3 . .
H98C C98 H98F 141.1 . .
H98D C98 H98F 109.5 . .
H98E C98 H98F 109.5 . .
N21 C99 C100 115.7(16) . .
N21 C99 H99 122.2 . .
C100 C99 H99 122.2 . .
N22 C100 C104 115.4(15) . .
N22 C100 C99 122.5(13) . .
C104 C100 C99 122.2(15) . .
N22 C101 C102 126.2(12) . .
N22 C101 H101 116.9 . .
C102 C101 H101 116.9 . .
C101 C102 C141 122.7(13) . 2_655
C101 C102 C103 115.7(13) . .
C141 C102 C103 121.6(12) 2_655 .
C104 C103 C102 116.7(12) . .
C104 C103 H103 121.6 . .
C102 C103 H103 121.6 . .
C100 C104 C103 124.6(13) . .
C100 C104 H104 117.7 . .
C103 C104 H104 117.7 . .
N17 C105 C106 121.9(19) . .
N17 C105 C110 120.1(18) . .
C106 C105 C110 117.9(18) . .
C107 C106 C105 121.8(19) . .
C107 C106 H106 119.1 . .
C105 C106 H106 119.1 . .
C106 C107 C108 122(2) . .
C106 C107 H107 119.1 . .
C108 C107 H107 119.1 . .
C109 C108 C107 118.3(19) . .
C109 C108 C111 120.9(19) . .
C107 C108 C111 120.6(19) . .
C110 C109 C108 123.9(19) . .
C110 C109 H109 118.1 . .
C108 C109 H109 118.1 . .
C109 C110 C105 116.0(18) . .
C109 C110 H110 122.0 . .
C105 C110 H110 122.0 . .
C108 C111 H11A 109.5 . .
C108 C111 H11B 109.5 . .
H11A C111 H11B 109.5 . .
C108 C111 H11C 109.5 . .
H11A C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C108 C111 H11D 109.5 . .
H11A C111 H11D 141.1 . .
H11B C111 H11D 56.3 . .
H11C C111 H11D 56.3 . .
C108 C111 H11E 109.5 . .
H11A C111 H11E 56.3 . .
H11B C111 H11E 141.1 . .
H11C C111 H11E 56.3 . .
H11D C111 H11E 109.5 . .
C108 C111 H11F 109.5 . .
H11A C111 H11F 56.3 . .
H11B C111 H11F 56.3 . .
H11C C111 H11F 141.1 . .
H11D C111 H11F 109.5 . .
H11E C111 H11F 109.5 . .
N17 C112 C113 123.0(15) . .
N17 C112 H112 118.5 . .
C113 C112 H112 118.5 . .
C117 C113 N18 117.6(17) . .
C117 C113 C112 126.6(16) . .
N18 C113 C112 115.8(14) . .
N18 C114 C115 124.2(13) . .
N18 C114 H114 117.9 . .
C115 C114 H114 117.9 . .
C114 C115 C118 124.4(15) . .
C114 C115 C116 118.6(14) . .
C118 C115 C116 116.9(15) . .
C117 C116 C115 114.7(14) . .
C117 C116 H116 122.6 . .
C115 C116 H116 122.6 . .
C113 C117 C116 124.4(16) . .
C113 C117 H117 117.8 . .
C116 C117 H117 117.8 . .
C122 C118 C119 111.3(14) . .
C122 C118 C115 126.6(16) . .
C119 C118 C115 122.1(15) . .
N19 C119 C118 126.4(13) . .
N19 C119 H119 116.8 . .
C118 C119 H119 116.8 . .
N19 C120 C121 120.1(15) . .
N19 C120 C123 113.6(15) . .
C121 C120 C123 126.2(17) . .
C122 C121 C120 117.8(16) . .
C122 C121 H121 121.1 . .
C120 C121 H121 121.1 . .
C121 C122 C118 125.9(15) . .
C121 C122 H122 117.0 . .
C118 C122 H122 117.0 . .
N20 C123 C120 123.1(13) . .
N20 C123 H123 118.5 . .
C120 C123 H123 118.5 . .
N20 C124 C129 122.6(14) . .
N20 C124 C125 120.3(14) . .
C129 C124 C125 117.1(14) . .
C126 C125 C124 116.4(15) . .
C126 C125 H125 121.8 . .
C124 C125 H125 121.8 . .
C127 C126 C125 125.4(16) . .
C127 C126 H126 117.3 . .
C125 C126 H126 117.3 . .
C126 C127 C128 120.0(15) . .
C126 C127 C130 123.5(15) . .
C128 C127 C130 116.2(15) . .
C129 C128 C127 116.7(15) . .
C129 C128 H128 121.7 . .
C127 C128 H128 121.7 . .
C128 C129 C124 124.2(15) . .
C128 C129 H129 117.9 . .
C124 C129 H129 117.9 . .
C127 C130 H13A 109.5 . .
C127 C130 H13B 109.5 . .
H13A C130 H13B 109.5 . .
C127 C130 H13C 109.5 . .
H13A C130 H13C 109.5 . .
H13B C130 H13C 109.5 . .
C127 C130 H13D 109.5 . .
H13A C130 H13D 141.1 . .
H13B C130 H13D 56.3 . .
H13C C130 H13D 56.3 . .
C127 C130 H13E 109.5 . .
H13A C130 H13E 56.3 . .
H13B C130 H13E 141.1 . .
H13C C130 H13E 56.3 . .
H13D C130 H13E 109.5 . .
C127 C130 H13F 109.5 . .
H13A C130 H13F 56.3 . .
H13B C130 H13F 56.3 . .
H13C C130 H13F 141.1 . .
H13D C130 H13F 109.5 . .
H13E C130 H13F 109.5 . .
N27 C131 C132 111.5(14) . .
N27 C131 C136 128.4(14) . .
C132 C131 C136 120.0 . .
C131 C132 C133 120.0 . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
C134 C133 C132 120.0 . .
C134 C133 H133 120.0 . .
C132 C133 H133 120.0 . .
C135 C134 C133 120.0 . .
C135 C134 C137 126.8(16) . .
C133 C134 C137 113.1(16) . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C135 C136 C131 120.0 . .
C135 C136 H136 120.0 . .
C131 C136 H136 120.0 . .
C134 C137 H13G 109.5 . .
C134 C137 H13H 109.5 . .
H13G C137 H13H 109.5 . .
C134 C137 H13I 109.5 . .
H13G C137 H13I 109.5 . .
H13H C137 H13I 109.5 . .
C134 C137 H13J 109.5 . .
H13G C137 H13J 141.1 . .
H13H C137 H13J 56.3 . .
H13I C137 H13J 56.3 . .
C134 C137 H13K 109.5 . .
H13G C137 H13K 56.3 . .
H13H C137 H13K 141.1 . .
H13I C137 H13K 56.3 . .
H13J C137 H13K 109.5 . .
C134 C137 H13L 109.5 . .
H13G C137 H13L 56.3 . .
H13H C137 H13L 56.3 . .
H13I C137 H13L 141.1 . .
H13J C137 H13L 109.5 . .
H13K C137 H13L 109.5 . .
N27 C138 C139 121.3(13) . .
N27 C138 H138 119.3 . .
C139 C138 H138 119.3 . .
N28 C139 C143 119.6(12) . .
N28 C139 C138 116.7(12) . .
C143 C139 C138 123.4(13) . .
N28 C140 C141 120.6(11) . .
N28 C140 H140 119.7 . .
C141 C140 H140 119.7 . .
C142 C141 C140 115.9(12) . .
C142 C141 C102 123.8(13) . 2_655
C140 C141 C102 120.3(12) . 2_655
C143 C142 C141 122.8(11) . .
C143 C142 H142 118.6 . .
C141 C142 H142 118.6 . .
C139 C143 C142 117.0(11) . .
C139 C143 H143 121.5 . .
C142 C143 H143 121.5 . .
C145 C144 C149 120.0 . .
C145 C144 N23 111.7(16) . .
C149 C144 N23 128.1(16) . .
C144 C145 C146 120.0 . .
C144 C145 H145 120.0 . .
C146 C145 H145 120.0 . .
C147 C146 C145 120.0 . .
C147 C146 H146 120.0 . .
C145 C146 H146 120.0 . .
C146 C147 C148 120.0 . .
C146 C147 C150 119.7(4) . .
C148 C147 C150 120.3(4) . .
C149 C148 C147 120.0 . .
C149 C148 H148 120.0 . .
C147 C148 H148 120.0 . .
C148 C149 C144 120.0 . .
C148 C149 H149 120.0 . .
C144 C149 H149 120.0 . .
C147 C150 H15A 109.5 . .
C147 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C147 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C147 C150 H15D 109.5 . .
H15A C150 H15D 141.1 . .
H15B C150 H15D 56.3 . .
H15C C150 H15D 56.3 . .
C147 C150 H15E 109.5 . .
H15A C150 H15E 56.3 . .
H15B C150 H15E 141.1 . .
H15C C150 H15E 56.3 . .
H15D C150 H15E 109.5 . .
C147 C150 H15F 109.5 . .
H15A C150 H15F 56.3 . .
H15B C150 H15F 56.3 . .
H15C C150 H15F 141.1 . .
H15D C150 H15F 109.5 . .
H15E C150 H15F 109.5 . .
N23 C151 C152 120.9(13) . .
N23 C151 H151 119.6 . .
C152 C151 H151 119.6 . .
N24 C152 C156 122.6(13) . .
N24 C152 C151 115.4(13) . .
C156 C152 C151 121.5(15) . .
N24 C153 C154 129.4(12) . .
N24 C153 H153 115.3 . .
C154 C153 H153 115.3 . .
C157 C154 C153 124.5(14) . .
C157 C154 C155 122.5(13) . .
C153 C154 C155 112.6(13) . .
C156 C155 C154 119.9(12) . .
C156 C155 H155 120.0 . .
C154 C155 H155 120.0 . .
C155 C156 C152 121.3(13) . .
C155 C156 H156 119.3 . .
C152 C156 H156 119.3 . .
C154 C157 C161 126.6(14) . .
C154 C157 C158 117.7(15) . .
C161 C157 C158 115.3(15) . .
N25 C158 C157 122.6(13) . .
N25 C158 H158 118.7 . .
C157 C158 H158 118.7 . .
N25 C159 C160 124.9(13) . .
N25 C159 C162 113.7(15) . .
C160 C159 C162 121.4(17) . .
C161 C160 C159 116.7(15) . .
C161 C160 H160 121.7 . .
C159 C160 H160 121.7 . .
C160 C161 C157 124.6(14) . .
C160 C161 H161 117.7 . .
C157 C161 H161 117.7 . .
N26 C162 C159 121.3(14) . .
N26 C162 H162 119.4 . .
C159 C162 H162 119.4 . .
C168 C163 C164 116.8(14) . .
C168 C163 N26 119.5(12) . .
C164 C163 N26 123.3(14) . .
C165 C164 C163 121.7(14) . .
C165 C164 H164 119.2 . .
C163 C164 H164 119.2 . .
C164 C165 C166 117.4(14) . .
C164 C165 H165 121.3 . .
C166 C165 H165 121.3 . .
C167 C166 C165 121.8(15) . .
C167 C166 C169 122.3(17) . .
C165 C166 C169 115.4(17) . .
C166 C167 C168 117.8(14) . .
C166 C167 H167 121.1 . .
C168 C167 H167 121.1 . .
C163 C168 C167 123.9(12) . .
C163 C168 H168 118.1 . .
C167 C168 H168 118.1 . .
C166 C169 H16A 109.5 . .
C166 C169 H16B 109.5 . .
H16A C169 H16B 109.5 . .
C166 C169 H16C 109.5 . .
H16A C169 H16C 109.5 . .
H16B C169 H16C 109.5 . .
C166 C169 H16D 109.5 . .
H16A C169 H16D 141.1 . .
H16B C169 H16D 56.3 . .
H16C C169 H16D 56.3 . .
C166 C169 H16E 109.5 . .
H16A C169 H16E 56.3 . .
H16B C169 H16E 141.1 . .
H16C C169 H16E 56.3 . .
H16D C169 H16E 109.5 . .
C166 C169 H16F 109.5 . .
H16A C169 H16F 56.3 . .
H16B C169 H16F 56.3 . .
H16C C169 H16F 141.1 . .
H16D C169 H16F 109.5 . .
H16E C169 H16F 109.5 . .
C172 C171 C176 120.0 . .
C172 C171 N29 124.7(14) . .
C176 C171 N29 115.3(14) . .
C173 C172 C171 120.0 . .
C173 C172 H172 120.0 . .
C171 C172 H172 120.0 . .
C174 C173 C172 120.0 . .
C174 C173 H173 120.0 . .
C172 C173 H173 120.0 . .
C175 C174 C173 120.0 . .
C175 C174 C177 119.6(4) . .
C173 C174 C177 120.4(4) . .
C174 C175 C176 120.0 . .
C174 C175 H175 120.0 . .
C176 C175 H175 120.0 . .
C175 C176 C171 120.0 . .
C175 C176 H176 120.0 . .
C171 C176 H176 120.0 . .
C174 C177 H17A 109.5 . .
C174 C177 H17B 109.5 . .
H17A C177 H17B 109.5 . .
C174 C177 H17C 109.5 . .
H17A C177 H17C 109.5 . .
H17B C177 H17C 109.5 . .
C174 C177 H17D 109.5 . .
H17A C177 H17D 141.1 . .
H17B C177 H17D 56.3 . .
H17C C177 H17D 56.3 . .
C174 C177 H17E 109.5 . .
H17A C177 H17E 56.3 . .
H17B C177 H17E 141.1 . .
H17C C177 H17E 56.3 . .
H17D C177 H17E 109.5 . .
C174 C177 H17F 109.5 . .
H17A C177 H17F 56.3 . .
H17B C177 H17F 56.3 . .
H17C C177 H17F 141.1 . .
H17D C177 H17F 109.5 . .
H17E C177 H17F 109.5 . .
C184 C183 C188 120.0 . .
C184 C183 N15 112.9(19) . .
C188 C183 N15 127.1(19) . .
C183 C184 C185 120.0 . .
C183 C184 H184 120.0 . .
C185 C184 H184 120.0 . .
C186 C185 C184 120.0 . .
C186 C185 H185 120.0 . .
C184 C185 H185 120.0 . .
C185 C186 C187 120.0 . .
C185 C186 C189 120.0(4) . .
C187 C186 C189 120.0(4) . .
C188 C187 C186 120.0 . .
C188 C187 H187 120.0 . .
C186 C187 H187 120.0 . .
C187 C188 C183 120.0 . .
C187 C188 H188 120.0 . .
C183 C188 H188 120.0 . .
C186 C189 H19A 109.5 . .
C186 C189 H19B 109.5 . .
H19A C189 H19B 109.5 . .
C186 C189 H19C 109.5 . .
H19A C189 H19C 109.5 . .
H19B C189 H19C 109.5 . .
C186 C189 H19D 109.5 . .
H19A C189 H19D 141.1 . .
H19B C189 H19D 56.3 . .
H19C C189 H19D 56.3 . .
C186 C189 H19E 109.5 . .
H19A C189 H19E 56.3 . .
H19B C189 H19E 141.1 . .
H19C C189 H19E 56.3 . .
H19D C189 H19E 109.5 . .
C186 C189 H19F 109.5 . .
H19A C189 H19F 56.3 . .
H19B C189 H19F 56.3 . .
H19C C189 H19F 141.1 . .
H19D C189 H19F 109.5 . .
H19E C189 H19F 109.5 . .
N15 C190 C191 116.5(14) . .
N15 C190 H190 121.8 . .
C191 C190 H190 121.8 . .
C195 C191 N16 125.2(14) . .
C195 C191 C190 124.1(14) . .
N16 C191 C190 110.7(13) . .
N16 C192 C193 125.3(11) . .
N16 C192 H192 117.3 . .
C193 C192 H192 117.3 . .
C192 C193 C194 113.3(12) . .
C192 C193 C203 123.4(12) . 2_655
C194 C193 C203 123.3(12) . 2_655
C195 C194 C193 122.1(13) . .
C195 C194 H194 119.0 . .
C193 C194 H194 119.0 . .
C191 C195 C194 118.6(13) . .
C191 C195 H195 120.7 . .
C194 C195 H195 120.7 . .
C11 C196 C13 120.4(14) . .
C11 C196 H196 119.8 . .
C13 C196 H196 119.8 . .
C40 C197 C38 122.0(12) . .
C40 C197 C36 120.2(13) . .
C38 C197 C36 117.8(12) . .
C71 C198 C69 117.3(18) . .
C71 C198 H198 121.3 . .
C69 C198 H198 121.3 . .
N29 C199 C201 114.2(11) . .
N29 C199 H200 122.9 . .
C201 C199 H200 122.9 . .
N30 C201 C205 121.7(11) . .
N30 C201 C199 115.7(12) . .
C205 C201 C199 122.6(12) . .
N30 C202 C203 123.4(11) . .
N30 C202 H202 118.3 . .
C203 C202 H202 118.3 . .
C204 C203 C202 115.3(11) . .
C204 C203 C193 123.5(12) . 2_655
C202 C203 C193 121.1(13) . 2_655
C205 C204 C203 121.8(12) . .
C205 C204 H204 119.1 . .
C203 C204 H204 119.1 . .
C204 C205 C201 118.8(11) . .
C204 C205 H205 120.6 . .
C201 C205 H205 120.6 . .
N31 C206 C207 159(4) . .
C206 C207 H20A 109.5 . .
C206 C207 H20B 109.5 . .
H20A C207 H20B 109.5 . .
C206 C207 H20C 109.5 . .
H20A C207 H20C 109.5 . .
H20B C207 H20C 109.5 . .
N32 C208 C209 177(3) . .
C208 C209 H30G 109.5 . .
C208 C209 H30H 109.5 . .
H30G C209 H30H 109.5 . .
C208 C209 H30I 109.5 . .
H30G C209 H30I 109.5 . .
H30H C209 H30I 109.5 . .
C8 N1 C1 119.6(12) . .
C8 N1 Ni1 112.7(9) . .
C1 N1 Ni1 125.6(9) . .
C9 N2 C10 117.0(11) . .
C9 N2 Ni1 110.6(10) . .
C10 N2 Ni1 129.8(9) . .
C15 N3 C16 119.2(11) . .
C15 N3 Ni2 128.7(9) . .
C16 N3 Ni2 112.0(10) . .
C19 N4 C20 118.6(11) . .
C19 N4 Ni2 111.1(9) . .
C20 N4 Ni2 127.9(8) . .
C34 N5 C27 120.1(11) . .
C34 N5 Ni1 110.6(8) . .
C27 N5 Ni1 126.4(7) . .
C36 N6 C35 117.2(11) . .
C36 N6 Ni1 130.1(10) . .
C35 N6 Ni1 112.5(9) . .
C42 N7 C41 117.7(10) . .
C42 N7 Ni5 112.1(9) . .
C41 N7 Ni5 128.1(8) . .
C45 N8 C46 119.1(11) . .
C45 N8 Ni5 112.2(9) . .
C46 N8 Ni5 126.4(9) . .
C60 N9 C53 109.1(15) . .
C60 N9 Ni1 114.0(12) . .
C53 N9 Ni1 135.9(11) . .
C61 N10 C62 123.0(12) . .
C61 N10 Ni1 107.2(11) . .
C62 N10 Ni1 129.8(10) . .
C73 N11 C66 120.2(15) . .
C73 N11 Ni2 112.0(11) . .
C66 N11 Ni2 125.6(11) . .
C74 N12 C75 121.2(13) . .
C74 N12 Ni2 110.5(11) . .
C75 N12 Ni2 127.0(10) . .
C80 N13 C81 117.0(11) . .
C80 N13 Ni3 126.0(10) . .
C81 N13 Ni3 116.8(10) . .
C84 N14 C85 120.2(11) . .
C84 N14 Ni3 109.0(10) . .
C85 N14 Ni3 128.4(9) . .
C190 N15 C183 122.0(14) . .
C190 N15 Ni2 114.4(9) . .
C183 N15 Ni2 120.3(12) . .
C192 N16 C191 115.4(11) . .
C192 N16 Ni2 125.3(9) . .
C191 N16 Ni2 119.2(10) . .
C112 N17 C105 119.8(15) . .
C112 N17 Ni3 109.5(11) . .
C105 N17 Ni3 129.1(11) . .
C114 N18 C113 120.5(13) . .
C114 N18 Ni3 127.6(10) . .
C113 N18 Ni3 109.5(11) . .
C119 N19 C120 118.2(12) . .
C119 N19 Ni4 128.7(11) . .
C120 N19 Ni4 113.2(11) . .
C123 N20 C124 122.9(13) . .
C123 N20 Ni4 110.2(9) . .
C124 N20 Ni4 124.4(9) . .
C99 N21 C92 110.8(13) . .
C99 N21 Ni3 112.5(11) . .
C92 N21 Ni3 135.9(12) . .
C100 N22 C101 120.9(12) . .
C100 N22 Ni3 109.0(10) . .
C101 N22 Ni3 130.0(9) . .
C151 N23 C144 119.0(14) . .
C151 N23 Ni4 110.4(10) . .
C144 N23 Ni4 128.6(11) . .
C152 N24 C153 113.9(11) . .
C152 N24 Ni4 113.2(10) . .
C153 N24 Ni4 132.4(8) . .
C158 N25 C159 115.5(12) . .
C158 N25 Ni5 129.9(10) . .
C159 N25 Ni5 113.1(11) . .
C162 N26 C163 123.3(13) . .
C162 N26 Ni5 108.8(9) . .
C163 N26 Ni5 125.9(9) . .
C138 N27 C131 107.4(12) . .
C138 N27 Ni4 108.8(10) . .
C131 N27 Ni4 142.4(10) . .
C139 N28 C140 124.0(10) . .
C139 N28 Ni4 110.0(10) . .
C140 N28 Ni4 125.9(9) . .
C199 N29 C171 118.2(13) . .
C199 N29 Ni5 115.4(9) . .
C171 N29 Ni5 126.2(10) . .
C201 N30 C202 118.8(10) . .
C201 N30 Ni5 115.3(9) . .
C202 N30 Ni5 125.8(8) . .
O2 Cl1 O3 113.2(8) . .
O2 Cl1 O1 111.7(8) . .
O3 Cl1 O1 110.1(8) . .
O2 Cl1 O4 108.9(8) . .
O3 Cl1 O4 107.0(8) . .
O1 Cl1 O4 105.5(7) . .
O7 Cl2 O5 112.8(15) . .
O7 Cl2 O6 108.2(13) . .
O5 Cl2 O6 117.0(14) . .
O7 Cl2 O8 102.9(15) . .
O5 Cl2 O8 107.7(11) . .
O6 Cl2 O8 107.1(11) . .
O10 Cl3 O12 109.5(11) . .
O10 Cl3 O11 113.4(10) . .
O12 Cl3 O11 114.3(9) . .
O10 Cl3 O9 109.1(10) . .
O12 Cl3 O9 109.6(11) . .
O11 Cl3 O9 100.6(8) . .
O19 Cl5 O18 119.9(9) . .
O19 Cl5 O20 114.1(10) . .
O18 Cl5 O20 106.7(8) . .
O19 Cl5 O17 110.9(8) . .
O18 Cl5 O17 99.8(8) . .
O20 Cl5 O17 103.3(8) . .
O15 Cl4 O14 114.4(7) . .
O15 Cl4 O13 107.6(7) . .
O14 Cl4 O13 106.8(7) . .
O15 Cl4 O16 107.8(6) . .
O14 Cl4 O16 109.3(6) . .
O13 Cl4 O16 110.9(7) . .
O23 Cl6 O22 108.9(7) . .
O23 Cl6 O24 111.4(7) . .
O22 Cl6 O24 107.6(6) . .
O23 Cl6 O21 108.8(6) . .
O22 Cl6 O21 112.1(7) . .
O24 Cl6 O21 108.0(6) . .
O25 Cl8 O25 115.8(12) 2_655 .
O25 Cl8 O26 107.8(6) 2_655 .
O25 Cl8 O26 106.3(7) . .
O25 Cl8 O26 106.3(7) 2_655 2_655
O25 Cl8 O26 107.8(6) . 2_655
O26 Cl8 O26 113.1(9) . 2_655
O30 Cl9 O27 119.4(12) . .
O30 Cl9 O29 110.5(13) . .
O27 Cl9 O29 111.9(11) . .
O30 Cl9 O28 99.0(14) . .
O27 Cl9 O28 107.4(11) . .
O29 Cl9 O28 107.1(13) . .
N6 Ni1 N9 97.1(5) . .
N6 Ni1 N10 90.3(4) . .
N9 Ni1 N10 80.4(5) . .
N6 Ni1 N2 169.3(5) . .
N9 Ni1 N2 91.2(4) . .
N10 Ni1 N2 97.7(4) . .
N6 Ni1 N5 79.4(4) . .
N9 Ni1 N5 175.2(4) . .
N10 Ni1 N5 96.2(5) . .
N2 Ni1 N5 92.6(4) . .
N6 Ni1 N1 93.2(4) . .
N9 Ni1 N1 100.1(5) . .
N10 Ni1 N1 176.4(4) . .
N2 Ni1 N1 78.8(5) . .
N5 Ni1 N1 83.5(4) . .
N16 Ni2 N3 90.8(4) . .
N16 Ni2 N11 173.2(4) . .
N3 Ni2 N11 94.9(5) . .
N16 Ni2 N4 99.5(4) . .
N3 Ni2 N4 79.1(5) . .
N11 Ni2 N4 85.3(4) . .
N16 Ni2 N12 96.7(4) . .
N3 Ni2 N12 167.9(4) . .
N11 Ni2 N12 78.3(5) . .
N4 Ni2 N12 90.3(4) . .
N16 Ni2 N15 77.7(4) . .
N3 Ni2 N15 99.8(4) . .
N11 Ni2 N15 97.6(4) . .
N4 Ni2 N15 177.0(4) . .
N12 Ni2 N15 91.1(4) . .
N13 Ni3 N22 93.7(4) . .
N13 Ni3 N18 164.8(5) . .
N22 Ni3 N18 96.9(4) . .
N13 Ni3 N21 98.7(5) . .
N22 Ni3 N21 80.0(5) . .
N18 Ni3 N21 93.8(4) . .
N13 Ni3 N14 78.1(5) . .
N22 Ni3 N14 97.6(4) . .
N18 Ni3 N14 89.7(5) . .
N21 Ni3 N14 175.9(5) . .
N13 Ni3 N17 90.9(4) . .
N22 Ni3 N17 175.3(5) . .
N18 Ni3 N17 78.8(5) . .
N21 Ni3 N17 98.3(5) . .
N14 Ni3 N17 84.3(4) . .
N24 Ni4 N19 168.9(5) . .
N24 Ni4 N28 95.9(4) . .
N19 Ni4 N28 91.1(4) . .
N24 Ni4 N27 90.4(4) . .
N19 Ni4 N27 99.0(5) . .
N28 Ni4 N27 82.5(5) . .
N24 Ni4 N23 79.0(5) . .
N19 Ni4 N23 94.2(4) . .
N28 Ni4 N23 174.7(4) . .
N27 Ni4 N23 96.1(4) . .
N24 Ni4 N20 93.0(4) . .
N19 Ni4 N20 77.6(5) . .
N28 Ni4 N20 96.8(4) . .
N27 Ni4 N20 176.6(4) . .
N23 Ni4 N20 84.9(4) . .
N30 Ni5 N29 78.6(4) . .
N30 Ni5 N25 90.2(4) . .
N29 Ni5 N25 96.2(5) . .
N30 Ni5 N7 98.0(4) . .
N29 Ni5 N7 90.9(4) . .
N25 Ni5 N7 170.1(4) . .
N30 Ni5 N26 99.1(4) . .
N29 Ni5 N26 175.6(4) . .
N25 Ni5 N26 80.0(5) . .
N7 Ni5 N26 93.2(4) . .
N30 Ni5 N8 175.6(4) . .
N29 Ni5 N8 100.2(4) . .
N25 Ni5 N8 94.1(4) . .
N7 Ni5 N8 77.8(4) . .
N26 Ni5 N8 82.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 N1 1.414(12) .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 C7 1.505(9) .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C7 H7D 0.9800 .
C7 H7E 0.9800 .
C7 H7F 0.9800 .
C8 N1 1.313(14) .
C8 C9 1.485(17) .
C8 H8 0.9500 .
C9 N2 1.334(14) .
C9 C13 1.414(16) .
C10 N2 1.348(13) .
C10 C11 1.363(14) .
C10 H10 0.9500 .
C11 C196 1.361(16) .
C11 C14 1.523(16) .
C13 C196 1.387(17) .
C13 H13 0.9500 .
C14 C15 1.366(15) .
C14 C18 1.441(16) .
C15 N3 1.313(12) .
C15 H15 0.9500 .
C16 N3 1.375(15) .
C16 C17 1.396(16) .
C16 C19 1.465(17) .
C17 C18 1.406(15) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N4 1.292(14) .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 C25 1.3900 .
C20 N4 1.434(12) .
C21 C22 1.3900 .
C21 H21 0.9500 .
C22 C23 1.3900 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C26 1.580(18) .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 N5 1.457(10) .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C33 1.562(13) .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 H33D 0.9800 .
C33 H33E 0.9800 .
C33 H33F 0.9800 .
C34 N5 1.269(13) .
C34 C35 1.479(16) .
C34 H34 0.9500 .
C35 N6 1.383(15) .
C35 C39 1.418(16) .
C36 N6 1.294(12) .
C36 C197 1.423(15) .
C36 H36 0.9500 .
C38 C39 1.360(14) .
C38 C197 1.417(15) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.367(14) .
C40 C44 1.392(15) .
C40 C197 1.457(15) .
C41 N7 1.374(12) .
C41 H41 0.9500 .
C42 C43 1.371(15) .
C42 N7 1.360(13) .
C42 C45 1.481(16) .
C43 C44 1.375(16) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 N8 1.280(14) .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C46 N8 1.470(11) .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 C49 1.3900 .
C48 H48 0.9500 .
C49 C50 1.3900 .
C49 C52 1.529(9) .
C50 C51 1.3900 .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 H52D 0.9800 .
C52 H52E 0.9800 .
C52 H52F 0.9800 .
C53 C54 1.3900 .
C53 C58 1.3900 .
C53 N9 1.446(15) .
C54 C55 1.3900 .
C54 H54 0.9500 .
C55 C56 1.3900 .
C55 H55 0.9500 .
C56 C57 1.3900 .
C56 C59 1.65(2) .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C59 H59D 0.9800 .
C59 H59E 0.9800 .
C59 H59F 0.9800 .
C60 N9 1.211(17) .
C60 C61 1.45(2) .
C60 H60 0.9500 .
C61 N10 1.351(16) .
C61 C65 1.377(17) .
C62 C63 1.379(14) .
C62 N10 1.345(13) .
C62 H62 0.9500 .
C63 C63 1.43(2) 2_655
C63 C64 1.450(15) .
C64 C65 1.407(15) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 C71 1.350(19) .
C66 N11 1.380(17) .
C66 C67 1.48(2) .
C67 C68 1.37(2) .
C67 H67 0.9500 .
C68 C69 1.27(2) .
C68 H68 0.9500 .
C69 C198 1.46(2) .
C69 C72 1.61(2) .
C71 C198 1.39(2) .
C71 H71 0.9500 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C72 H72D 0.9800 .
C72 H72E 0.9800 .
C72 H72F 0.9800 .
C73 N11 1.288(15) .
C73 C74 1.455(19) .
C73 H73 0.9500 .
C74 N12 1.318(15) .
C74 C78 1.406(18) .
C75 N12 1.347(14) .
C75 C76 1.408(16) .
C75 H75 0.9500 .
C76 C77 1.345(18) .
C76 C79 1.470(19) .
C77 C78 1.425(19) .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 C80 1.383(16) .
C79 C83 1.444(18) .
C80 N13 1.357(13) .
C80 H80 0.9500 .
C81 C82 1.342(16) .
C81 N13 1.383(14) .
C81 C84 1.474(17) .
C82 C83 1.383(18) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 N14 1.284(14) .
C84 H84 0.9500 .
C85 C86 1.3900 .
C85 C90 1.3900 .
C85 N14 1.404(13) .
C86 C87 1.3900 .
C86 H86 0.9500 .
C87 C88 1.3900 .
C87 H87 0.9500 .
C88 C89 1.3900 .
C88 C91 1.565(16) .
C89 C90 1.3900 .
C89 H89 0.9500 .
C90 H90 0.9500 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C91 H91D 0.9800 .
C91 H91E 0.9800 .
C91 H91F 0.9800 .
C92 C93 1.3900 .
C92 C97 1.3900 .
C92 N21 1.397(15) .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 C98 1.48(2) .
C96 C97 1.3900 .
C96 H96 0.9500 .
C97 H97 0.9500 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C98 H98D 0.9800 .
C98 H98E 0.9800 .
C98 H98F 0.9800 .
C99 N21 1.286(16) .
C99 C100 1.429(18) .
C99 H99 0.9500 .
C100 N22 1.356(15) .
C100 C104 1.408(16) .
C101 N22 1.353(14) .
C101 C102 1.367(15) .
C101 H101 0.9500 .
C102 C141 1.415(15) 2_655
C102 C103 1.428(15) .
C103 C104 1.415(15) .
C103 H103 0.9500 .
C104 H104 0.9500 .
C105 N17 1.378(19) .
C105 C106 1.41(2) .
C105 C110 1.49(2) .
C106 C107 1.350(19) .
C106 H106 0.9500 .
C107 C108 1.39(2) .
C107 H107 0.9500 .
C108 C109 1.39(2) .
C108 C111 1.47(2) .
C109 C110 1.394(19) .
C109 H109 0.9500 .
C110 H110 0.9500 .
C111 H11A 0.9800 .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
C111 H11E 0.9800 .
C111 H11F 0.9800 .
C112 N17 1.239(15) .
C112 C113 1.421(19) .
C112 H112 0.9500 .
C113 C117 1.378(18) .
C113 N18 1.373(14) .
C114 N18 1.333(14) .
C114 C115 1.342(15) .
C114 H114 0.9500 .
C115 C118 1.480(17) .
C115 C116 1.464(17) .
C116 C117 1.388(17) .
C116 H116 0.9500 .
C117 H117 0.9500 .
C118 C122 1.366(17) .
C118 C119 1.411(16) .
C119 N19 1.341(14) .
C119 H119 0.9500 .
C120 N19 1.373(15) .
C120 C121 1.374(18) .
C120 C123 1.407(17) .
C121 C122 1.386(18) .
C121 H121 0.9500 .
C122 H122 0.9500 .
C123 N20 1.250(14) .
C123 H123 0.9500 .
C124 N20 1.407(16) .
C124 C129 1.415(18) .
C124 C125 1.508(18) .
C125 C126 1.393(16) .
C125 H125 0.9500 .
C126 C127 1.372(18) .
C126 H126 0.9500 .
C127 C128 1.445(18) .
C127 C130 1.510(17) .
C128 C129 1.423(16) .
C128 H128 0.9500 .
C129 H129 0.9500 .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C130 H13D 0.9800 .
C130 H13E 0.9800 .
C130 H13F 0.9800 .
C131 N27 1.372(14) .
C131 C132 1.3900 .
C131 C136 1.3900 .
C132 C133 1.3900 .
C132 H132 0.9500 .
C133 C134 1.3900 .
C133 H133 0.9500 .
C134 C135 1.3900 .
C134 C137 1.459(18) .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 H136 0.9500 .
C137 H13G 0.9800 .
C137 H13H 0.9800 .
C137 H13I 0.9800 .
C137 H13J 0.9800 .
C137 H13K 0.9800 .
C137 H13L 0.9800 .
C138 N27 1.300(16) .
C138 C139 1.522(16) .
C138 H138 0.9500 .
C139 N28 1.342(13) .
C139 C143 1.422(15) .
C140 N28 1.336(12) .
C140 C141 1.422(14) .
C140 H140 0.9500 .
C141 C142 1.415(15) .
C141 C102 1.415(15) 2_655
C142 C143 1.400(14) .
C142 H142 0.9500 .
C143 H143 0.9500 .
C144 C145 1.3900 .
C144 C149 1.3900 .
C144 N23 1.504(11) .
C145 C146 1.3900 .
C145 H145 0.9500 .
C146 C147 1.3900 .
C146 H146 0.9500 .
C147 C148 1.3900 .
C147 C150 1.529(6) .
C148 C149 1.3900 .
C148 H148 0.9500 .
C149 H149 0.9500 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C150 H15D 0.9800 .
C150 H15E 0.9800 .
C150 H15F 0.9800 .
C151 N23 1.271(16) .
C151 C152 1.438(17) .
C151 H151 0.9500 .
C152 N24 1.348(14) .
C152 C156 1.387(16) .
C153 N24 1.353(13) .
C153 C154 1.387(15) .
C153 H153 0.9500 .
C154 C157 1.373(17) .
C154 C155 1.439(16) .
C155 C156 1.346(15) .
C155 H155 0.9500 .
C156 H156 0.9500 .
C157 C161 1.385(17) .
C157 C158 1.440(16) .
C158 N25 1.361(14) .
C158 H158 0.9500 .
C159 N25 1.369(16) .
C159 C160 1.401(17) .
C159 C162 1.481(19) .
C160 C161 1.311(16) .
C160 H160 0.9500 .
C161 H161 0.9500 .
C162 N26 1.347(15) .
C162 H162 0.9500 .
C163 C168 1.392(15) .
C163 C164 1.403(16) .
C163 N26 1.439(14) .
C164 C165 1.388(18) .
C164 H164 0.9500 .
C165 C166 1.444(19) .
C165 H165 0.9500 .
C166 C167 1.350(18) .
C166 C169 1.623(19) .
C167 C168 1.388(15) .
C167 H167 0.9500 .
C168 H168 0.9500 .
C169 H16A 0.9800 .
C169 H16B 0.9800 .
C169 H16C 0.9800 .
C169 H16D 0.9800 .
C169 H16E 0.9800 .
C169 H16F 0.9800 .
C171 C172 1.3900 .
C171 C176 1.3900 .
C171 N29 1.497(10) .
C172 C173 1.3900 .
C172 H172 0.9500 .
C173 C174 1.3900 .
C173 H173 0.9500 .
C174 C175 1.3900 .
C174 C177 1.532(6) .
C175 C176 1.3900 .
C175 H175 0.9500 .
C176 H176 0.9500 .
C177 H17A 0.9800 .
C177 H17B 0.9800 .
C177 H17C 0.9800 .
C177 H17D 0.9800 .
C177 H17E 0.9800 .
C177 H17F 0.9800 .
C183 C184 1.3900 .
C183 C188 1.3900 .
C183 N15 1.494(11) .
C184 C185 1.3900 .
C184 H184 0.9500 .
C185 C186 1.3900 .
C185 H185 0.9500 .
C186 C187 1.3900 .
C186 C189 1.531(6) .
C187 C188 1.3900 .
C187 H187 0.9500 .
C188 H188 0.9500 .
C189 H19A 0.9800 .
C189 H19B 0.9800 .
C189 H19C 0.9800 .
C189 H19D 0.9800 .
C189 H19E 0.9800 .
C189 H19F 0.9800 .
C190 N15 1.321(14) .
C190 C191 1.562(18) .
C190 H190 0.9500 .
C191 C195 1.342(15) .
C191 N16 1.376(14) .
C192 N16 1.290(12) .
C192 C193 1.453(14) .
C192 H192 0.9500 .
C193 C194 1.415(14) .
C193 C203 1.455(14) 2_655
C194 C195 1.329(14) .
C194 H194 0.9500 .
C195 H195 0.9500 .
C196 H196 0.9500 .
C198 H198 0.9500 .
C199 N29 1.318(13) .
C199 C201 1.508(15) .
C199 H200 0.9500 .
C201 N30 1.329(12) .
C201 C205 1.417(15) .
C202 N30 1.339(13) .
C202 C203 1.432(15) .
C202 H202 0.9500 .
C203 C204 1.391(15) .
C203 C193 1.455(15) 2_655
C204 C205 1.354(15) .
C204 H204 0.9500 .
C205 H205 0.9500 .
C206 N31 1.15(3) .
C206 C207 1.57(3) .
C207 H20A 0.9800 .
C207 H20B 0.9800 .
C207 H20C 0.9800 .
C208 N32 1.31(3) .
C208 C209 1.56(3) .
C209 H30G 0.9800 .
C209 H30H 0.9800 .
C209 H30I 0.9800 .
N1 Ni1 2.135(10) .
N2 Ni1 2.119(10) .
N3 Ni2 2.114(10) .
N4 Ni2 2.128(10) .
N5 Ni1 2.146(11) .
N6 Ni1 2.070(10) .
N7 Ni5 2.139(9) .
N8 Ni5 2.160(9) .
N9 Ni1 2.094(12) .
N10 Ni1 2.076(10) .
N11 Ni2 2.130(10) .
N12 Ni2 2.137(11) .
N13 Ni3 2.055(10) .
N14 Ni3 2.183(9) .
N15 Ni2 2.157(9) .
N16 Ni2 2.067(10) .
N17 Ni3 2.158(11) .
N18 Ni3 2.104(11) .
N19 Ni4 2.085(10) .
N20 Ni4 2.147(10) .
N21 Ni3 2.151(10) .
N22 Ni3 2.071(11) .
N23 Ni4 2.140(10) .
N24 Ni4 2.063(10) .
N25 Ni5 2.112(11) .
N26 Ni5 2.140(10) .
N27 Ni4 2.129(11) .
N28 Ni4 2.120(10) .
N29 Ni5 2.088(10) .
N30 Ni5 2.062(9) .
O1 Cl1 1.387(14) .
O2 Cl1 1.335(13) .
O3 Cl1 1.372(13) .
O4 Cl1 1.427(14) .
O5 Cl2 1.441(19) .
O6 Cl2 1.546(15) .
O7 Cl2 1.407(18) .
O8 Cl2 1.517(14) .
O9 Cl3 1.476(14) .
O10 Cl3 1.364(13) .
O11 Cl3 1.445(10) .
O12 Cl3 1.399(14) .
O13 Cl4 1.424(12) .
O14 Cl4 1.388(9) .
O15 Cl4 1.373(10) .
O16 Cl4 1.449(10) .
O17 Cl5 1.581(15) .
O18 Cl5 1.468(15) .
O19 Cl5 1.308(16) .
O20 Cl5 1.525(13) .
O21 Cl6 1.481(10) .
O22 Cl6 1.410(10) .
O23 Cl6 1.401(9) .
O24 Cl6 1.420(9) .
O25 Cl8 1.437(12) .
O26 Cl8 1.419(9) .
O27 Cl9 1.312(15) .
O28 Cl9 1.394(13) .
O29 Cl9 1.342(13) .
O30 Cl9 1.285(13) .
Cl8 O25 1.437(12) 2_655
Cl8 O26 1.419(9) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.0 . .
N1 C1 C2 C3 176.2(12) . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 C7 -177.0(14) . .
C3 C4 C5 C6 0.0 . .
C7 C4 C5 C6 177.2(14) . .
C4 C5 C6 C1 0.0 . .
C2 C1 C6 C5 0.0 . .
N1 C1 C6 C5 -176.1(13) . .
N1 C8 C9 N2 -2.0(18) . .
N1 C8 C9 C13 176.9(12) . .
N2 C10 C11 C196 1.8(19) . .
N2 C10 C11 C14 178.0(11) . .
N2 C9 C13 C196 1(2) . .
C8 C9 C13 C196 -177.6(13) . .
C10 C11 C14 C15 -42.4(17) . .
C196 C11 C14 C15 133.8(14) . .
C10 C11 C14 C18 134.2(12) . .
C196 C11 C14 C18 -49.6(16) . .
C18 C14 C15 N3 4.6(18) . .
C11 C14 C15 N3 -179.0(11) . .
N3 C16 C17 C18 3.0(19) . .
C19 C16 C17 C18 177.5(11) . .
C15 C14 C18 C17 0.0(17) . .
C11 C14 C18 C17 -176.8(10) . .
C16 C17 C18 C14 -3.5(17) . .
N3 C16 C19 N4 2.9(17) . .
C17 C16 C19 N4 -171.9(12) . .
C25 C20 C21 C22 0.0 . .
N4 C20 C21 C22 171.7(9) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C24 0.0 . .
C21 C22 C23 C26 -178.8(12) . .
C22 C23 C24 C25 0.0 . .
C26 C23 C24 C25 178.8(12) . .
C23 C24 C25 C20 0.0 . .
C21 C20 C25 C24 0.0 . .
N4 C20 C25 C24 -172.1(9) . .
C32 C27 C28 C29 0.0 . .
N5 C27 C28 C29 -177.1(9) . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C28 C29 C30 C33 -176.5(10) . .
C29 C30 C31 C32 0.0 . .
C33 C30 C31 C32 176.6(10) . .
C30 C31 C32 C27 0.0 . .
C28 C27 C32 C31 0.0 . .
N5 C27 C32 C31 177.0(9) . .
N5 C34 C35 N6 6.6(16) . .
N5 C34 C35 C39 -175.0(11) . .
C197 C38 C39 C35 -3.0(17) . .
N6 C35 C39 C38 -1.9(18) . .
C34 C35 C39 C38 179.8(11) . .
C44 C40 C41 N7 -1.1(17) . .
C197 C40 C41 N7 -176.8(10) . .
N7 C42 C43 C44 1(2) . .
C45 C42 C43 C44 -179.6(13) . .
C41 C40 C44 C43 0.6(18) . .
C197 C40 C44 C43 176.3(12) . .
C42 C43 C44 C40 0(2) . .
C43 C42 C45 N8 177.7(13) . .
N7 C42 C45 N8 -2.5(18) . .
C51 C46 C47 C48 0.0 . .
N8 C46 C47 C48 -166.4(12) . .
C46 C47 C48 C49 0.0 . .
C47 C48 C49 C50 0.0 . .
C47 C48 C49 C52 169.0(14) . .
C48 C49 C50 C51 0.0 . .
C52 C49 C50 C51 -169.1(13) . .
C49 C50 C51 C46 0.0 . .
C47 C46 C51 C50 0.0 . .
N8 C46 C51 C50 166.1(12) . .
C58 C53 C54 C55 0.0 . .
N9 C53 C54 C55 -172.7(15) . .
C53 C54 C55 C56 0.0 . .
C54 C55 C56 C57 0.0 . .
C54 C55 C56 C59 -177.8(17) . .
C55 C56 C57 C58 0.0 . .
C59 C56 C57 C58 177.6(19) . .
C56 C57 C58 C53 0.0 . .
C54 C53 C58 C57 0.0 . .
N9 C53 C58 C57 171.6(17) . .
N9 C60 C61 N10 -6(2) . .
N9 C60 C61 C65 177.9(13) . .
N10 C62 C63 C63 178.6(12) . 2_655
N10 C62 C63 C64 -0.7(16) . .
C62 C63 C64 C65 0.0(15) . .
C63 C63 C64 C65 -179.2(13) 2_655 .
N10 C61 C65 C64 -3.4(18) . .
C60 C61 C65 C64 172.8(11) . .
C63 C64 C65 C61 2.0(18) . .
C71 C66 C67 C68 1(2) . .
N11 C66 C67 C68 177.0(15) . .
C66 C67 C68 C69 3(3) . .
C67 C68 C69 C198 -3(3) . .
C67 C68 C69 C72 -179.8(16) . .
N11 C66 C71 C198 179.6(14) . .
C67 C66 C71 C198 -4(2) . .
N11 C73 C74 N12 -4(2) . .
N11 C73 C74 C78 177.3(14) . .
N12 C75 C76 C77 -1(2) . .
N12 C75 C76 C79 -179.0(12) . .
C75 C76 C77 C78 0(2) . .
C79 C76 C77 C78 177.8(15) . .
N12 C74 C78 C77 -1(2) . .
C73 C74 C78 C77 177.0(14) . .
C76 C77 C78 C74 1(2) . .
C75 C76 C79 C80 -48.5(18) . .
C77 C76 C79 C80 133.4(16) . .
C75 C76 C79 C83 138.3(13) . .
C77 C76 C79 C83 -40(2) . .
C76 C79 C80 N13 -173.2(12) . .
C83 C79 C80 N13 0.4(18) . .
N13 C81 C82 C83 -3(2) . .
C84 C81 C82 C83 -177.5(12) . .
C81 C82 C83 C79 -3(2) . .
C80 C79 C83 C82 4(2) . .
C76 C79 C83 C82 177.7(13) . .
C82 C81 C84 N14 -177.8(13) . .
N13 C81 C84 N14 6.8(17) . .
C90 C85 C86 C87 0.0 . .
N14 C85 C86 C87 176.5(9) . .
C85 C86 C87 C88 0.0 . .
C86 C87 C88 C89 0.0 . .
C86 C87 C88 C91 -176.5(10) . .
C87 C88 C89 C90 0.0 . .
C91 C88 C89 C90 176.5(10) . .
C88 C89 C90 C85 0.0 . .
C86 C85 C90 C89 0.0 . .
N14 C85 C90 C89 -176.7(9) . .
C97 C92 C93 C94 0.0 . .
N21 C92 C93 C94 170.8(16) . .
C92 C93 C94 C95 0.0 . .
C93 C94 C95 C96 0.0 . .
C93 C94 C95 C98 176(2) . .
C94 C95 C96 C97 0.0 . .
C98 C95 C96 C97 -176.0(19) . .
C95 C96 C97 C92 0.0 . .
C93 C92 C97 C96 0.0 . .
N21 C92 C97 C96 -170.3(17) . .
N21 C99 C100 N22 1(2) . .
N21 C99 C100 C104 -178.5(13) . .
N22 C101 C102 C141 176.2(11) . 2_655
N22 C101 C102 C103 -4.2(17) . .
C101 C102 C103 C104 5.4(15) . .
C141 C102 C103 C104 -175.1(10) 2_655 .
N22 C100 C104 C103 -5.3(18) . .
C99 C100 C104 C103 173.9(12) . .
C102 C103 C104 C100 -0.8(17) . .
N17 C105 C106 C107 -179.4(14) . .
C110 C105 C106 C107 4(3) . .
C105 C106 C107 C108 -4(3) . .
C106 C107 C108 C109 0(3) . .
C106 C107 C108 C111 -175.1(15) . .
C107 C108 C109 C110 3(3) . .
C111 C108 C109 C110 178.2(15) . .
C108 C109 C110 C105 -2(3) . .
N17 C105 C110 C109 -177.7(14) . .
C106 C105 C110 C109 -1(2) . .
N17 C112 C113 C117 173.8(14) . .
N17 C112 C113 N18 -6.5(19) . .
N18 C114 C115 C118 -178.3(12) . .
N18 C114 C115 C116 -1.4(19) . .
C114 C115 C116 C117 1.2(18) . .
C118 C115 C116 C117 178.3(12) . .
N18 C113 C117 C116 -1(2) . .
C112 C113 C117 C116 179.0(13) . .
C115 C116 C117 C113 0(2) . .
C114 C115 C118 C122 130.6(16) . .
C116 C115 C118 C122 -46.4(19) . .
C114 C115 C118 C119 -47.7(18) . .
C116 C115 C118 C119 135.3(13) . .
C122 C118 C119 N19 1.7(19) . .
C115 C118 C119 N19 -179.8(11) . .
N19 C120 C121 C122 -4(2) . .
C123 C120 C121 C122 178.6(14) . .
C120 C121 C122 C118 0(2) . .
C119 C118 C122 C121 2(2) . .
C115 C118 C122 C121 -176.9(14) . .
N19 C120 C123 N20 7.0(19) . .
C121 C120 C123 N20 -175.6(14) . .
N20 C124 C125 C126 178.9(11) . .
C129 C124 C125 C126 -2.3(18) . .
C124 C125 C126 C127 -1(2) . .
C125 C126 C127 C128 4(2) . .
C125 C126 C127 C130 179.2(11) . .
C126 C127 C128 C129 -4.1(19) . .
C130 C127 C128 C129 -179.2(11) . .
C127 C128 C129 C124 0.6(19) . .
N20 C124 C129 C128 -178.7(11) . .
C125 C124 C129 C128 2(2) . .
N27 C131 C132 C133 -176.2(13) . .
C136 C131 C132 C133 0.0 . .
C131 C132 C133 C134 0.0 . .
C132 C133 C134 C135 0.0 . .
C132 C133 C134 C137 177.1(16) . .
C133 C134 C135 C136 0.0 . .
C137 C134 C135 C136 -176.7(19) . .
C134 C135 C136 C131 0.0 . .
N27 C131 C136 C135 175.5(16) . .
C132 C131 C136 C135 0.0 . .
N27 C138 C139 N28 -1.0(16) . .
N27 C138 C139 C143 -174.6(11) . .
N28 C140 C141 C142 -1.9(15) . .
N28 C140 C141 C102 178.4(10) . 2_655
C140 C141 C142 C143 3.3(16) . .
C102 C141 C142 C143 -177.0(11) 2_655 .
N28 C139 C143 C142 3.5(16) . .
C138 C139 C143 C142 176.9(10) . .
C141 C142 C143 C139 -4.1(17) . .
C149 C144 C145 C146 0.0 . .
N23 C144 C145 C146 176.6(16) . .
C144 C145 C146 C147 0.0 . .
C145 C146 C147 C148 0.0 . .
C145 C146 C147 C150 -179.2(7) . .
C146 C147 C148 C149 0.0 . .
C150 C147 C148 C149 179.2(8) . .
C147 C148 C149 C144 0.0 . .
C145 C144 C149 C148 0.0 . .
N23 C144 C149 C148 -176.0(19) . .
N23 C151 C152 N24 3.3(18) . .
N23 C151 C152 C156 175.7(12) . .
N24 C153 C154 C157 -172.9(13) . .
N24 C153 C154 C155 0.9(19) . .
C157 C154 C155 C156 175.9(13) . .
C153 C154 C155 C156 1.9(18) . .
C154 C155 C156 C152 -0.7(19) . .
N24 C152 C156 C155 -3.6(19) . .
C151 C152 C156 C155 -175.4(12) . .
C153 C154 C157 C161 132.2(14) . .
C155 C154 C157 C161 -41(2) . .
C153 C154 C157 C158 -55.3(19) . .
C155 C154 C157 C158 131.5(13) . .
C154 C157 C158 N25 -179.9(12) . .
C161 C157 C158 N25 -6.6(18) . .
N25 C159 C160 C161 0.2(19) . .
C162 C159 C160 C161 -179.9(12) . .
C159 C160 C161 C157 -3(2) . .
C154 C157 C161 C160 178.3(13) . .
C158 C157 C161 C160 6(2) . .
N25 C159 C162 N26 2.3(17) . .
C160 C159 C162 N26 -177.6(11) . .
C168 C163 C164 C165 5(2) . .
N26 C163 C164 C165 177.1(13) . .
C163 C164 C165 C166 -8(2) . .
C164 C165 C166 C167 8(2) . .
C164 C165 C166 C169 -179.9(13) . .
C165 C166 C167 C168 -6(2) . .
C169 C166 C167 C168 -177.3(12) . .
C164 C163 C168 C167 -2.6(18) . .
N26 C163 C168 C167 -175.0(11) . .
C166 C167 C168 C163 3.2(19) . .
C176 C171 C172 C173 0.0 . .
N29 C171 C172 C173 -178.6(18) . .
C171 C172 C173 C174 0.0 . .
C172 C173 C174 C175 0.0 . .
C172 C173 C174 C177 178.8(12) . .
C173 C174 C175 C176 0.0 . .
C177 C174 C175 C176 -178.8(12) . .
C174 C175 C176 C171 0.0 . .
C172 C171 C176 C175 0.0 . .
N29 C171 C176 C175 178.7(16) . .
C188 C183 C184 C185 0.0 . .
N15 C183 C184 C185 -178.5(16) . .
C183 C184 C185 C186 0.0 . .
C184 C185 C186 C187 0.0 . .
C184 C185 C186 C189 -179.1(8) . .
C185 C186 C187 C188 0.0 . .
C189 C186 C187 C188 179.1(8) . .
C186 C187 C188 C183 0.0 . .
C184 C183 C188 C187 0.0 . .
N15 C183 C188 C187 178.3(18) . .
N15 C190 C191 C195 -171.3(12) . .
N15 C190 C191 N16 10.1(17) . .
N16 C192 C193 C194 2.6(15) . .
N16 C192 C193 C203 -179.0(11) . 2_655
C192 C193 C194 C195 -2.3(16) . .
C203 C193 C194 C195 179.3(11) 2_655 .
N16 C191 C195 C194 -3.0(19) . .
C190 C191 C195 C194 178.7(12) . .
C193 C194 C195 C191 2.6(18) . .
C10 C11 C196 C13 -1(2) . .
C14 C11 C196 C13 -177.5(13) . .
C9 C13 C196 C11 0(2) . .
C41 C40 C197 C38 135.1(12) . .
C44 C40 C197 C38 -40.5(17) . .
C41 C40 C197 C36 -47.3(16) . .
C44 C40 C197 C36 137.2(12) . .
C39 C38 C197 C40 -178.4(11) . .
C39 C38 C197 C36 3.9(16) . .
N6 C36 C197 C40 -177.6(11) . .
N6 C36 C197 C38 0.1(17) . .
C66 C71 C198 C69 4(2) . .
C68 C69 C198 C71 0(3) . .
C72 C69 C198 C71 176.6(15) . .
N29 C199 C201 N30 6.6(15) . .
N29 C199 C201 C205 -174.6(10) . .
N30 C202 C203 C204 -0.1(16) . .
N30 C202 C203 C193 179.1(10) . 2_655
C202 C203 C204 C205 2.9(17) . .
C193 C203 C204 C205 -176.3(11) 2_655 .
C203 C204 C205 C201 -1.7(18) . .
N30 C201 C205 C204 -2.5(17) . .
C199 C201 C205 C204 178.8(11) . .
C9 C8 N1 C1 -176.0(11) . .
C9 C8 N1 Ni1 -11.7(14) . .
C2 C1 N1 C8 40.4(15) . .
C6 C1 N1 C8 -143.4(11) . .
C2 C1 N1 Ni1 -121.7(9) . .
C6 C1 N1 Ni1 54.4(13) . .
C13 C9 N2 C10 -0.8(18) . .
C8 C9 N2 C10 178.0(11) . .
C13 C9 N2 Ni1 -164.3(11) . .
C8 C9 N2 Ni1 14.4(14) . .
C11 C10 N2 C9 -0.7(18) . .
C11 C10 N2 Ni1 159.1(9) . .
C14 C15 N3 C16 -5.3(17) . .
C14 C15 N3 Ni2 171.1(8) . .
C17 C16 N3 C15 1.4(17) . .
C19 C16 N3 C15 -173.5(10) . .
C17 C16 N3 Ni2 -175.5(9) . .
C19 C16 N3 Ni2 9.5(13) . .
C16 C19 N4 C20 -177.4(10) . .
C16 C19 N4 Ni2 -13.5(15) . .
C21 C20 N4 C19 48.4(13) . .
C25 C20 N4 C19 -139.7(9) . .
C21 C20 N4 Ni2 -112.4(9) . .
C25 C20 N4 Ni2 59.5(11) . .
C35 C34 N5 C27 -178.8(9) . .
C35 C34 N5 Ni1 -17.0(13) . .
C28 C27 N5 C34 -142.9(9) . .
C32 C27 N5 C34 40.1(13) . .
C28 C27 N5 Ni1 58.3(9) . .
C32 C27 N5 Ni1 -118.7(7) . .
C197 C36 N6 C35 -4.9(16) . .
C197 C36 N6 Ni1 170.5(8) . .
C39 C35 N6 C36 5.8(16) . .
C34 C35 N6 C36 -175.8(9) . .
C39 C35 N6 Ni1 -170.3(9) . .
C34 C35 N6 Ni1 8.1(12) . .
C43 C42 N7 C41 -1.0(17) . .
C45 C42 N7 C41 179.2(10) . .
C43 C42 N7 Ni5 -165.9(10) . .
C45 C42 N7 Ni5 14.3(12) . .
C40 C41 N7 C42 1.3(16) . .
C40 C41 N7 Ni5 163.5(8) . .
C42 C45 N8 C46 -174.2(11) . .
C42 C45 N8 Ni5 -10.5(16) . .
C47 C46 N8 C45 -144.6(11) . .
C51 C46 N8 C45 49.1(15) . .
C47 C46 N8 Ni5 54.2(12) . .
C51 C46 N8 Ni5 -112.1(10) . .
C61 C60 N9 C53 168.7(12) . .
C61 C60 N9 Ni1 -1.2(18) . .
C54 C53 N9 C60 137.5(13) . .
C58 C53 N9 C60 -34.7(19) . .
C54 C53 N9 Ni1 -55.8(17) . .
C58 C53 N9 Ni1 132.0(12) . .
C65 C61 N10 C62 2.8(17) . .
C60 C61 N10 C62 -173.5(11) . .
C65 C61 N10 Ni1 -174.4(9) . .
C60 C61 N10 Ni1 9.4(13) . .
C63 C62 N10 C61 -0.8(17) . .
C63 C62 N10 Ni1 175.7(8) . .
C74 C73 N11 C66 -172.5(12) . .
C74 C73 N11 Ni2 -8.5(17) . .
C71 C66 N11 C73 36(2) . .
C67 C66 N11 C73 -140.4(15) . .
C71 C66 N11 Ni2 -125.9(14) . .
C67 C66 N11 Ni2 58.0(16) . .
C78 C74 N12 C75 0(2) . .
C73 C74 N12 C75 -178.1(12) . .
C78 C74 N12 Ni2 -167.1(11) . .
C73 C74 N12 Ni2 14.4(15) . .
C76 C75 N12 C74 0.8(18) . .
C76 C75 N12 Ni2 166.1(9) . .
C79 C80 N13 C81 -5.5(17) . .
C79 C80 N13 Ni3 169.7(9) . .
C82 C81 N13 C80 6.8(18) . .
C84 C81 N13 C80 -177.7(9) . .
C82 C81 N13 Ni3 -168.8(11) . .
C84 C81 N13 Ni3 6.7(13) . .
C81 C84 N14 C85 -179.1(10) . .
C81 C84 N14 Ni3 -15.2(14) . .
C86 C85 N14 C84 42.5(13) . .
C90 C85 N14 C84 -140.9(10) . .
C86 C85 N14 Ni3 -117.9(8) . .
C90 C85 N14 Ni3 58.7(11) . .
C191 C190 N15 C183 -173.5(16) . .
C191 C190 N15 Ni2 -14.2(15) . .
C184 C183 N15 C190 -78.2(17) . .
C188 C183 N15 C190 103.5(19) . .
C184 C183 N15 Ni2 123.7(13) . .
C188 C183 N15 Ni2 -54.6(18) . .
C193 C192 N16 C191 -2.9(16) . .
C193 C192 N16 Ni2 179.6(7) . .
C195 C191 N16 C192 3.1(17) . .
C190 C191 N16 C192 -178.4(10) . .
C195 C191 N16 Ni2 -179.3(10) . .
C190 C191 N16 Ni2 -0.7(13) . .
C113 C112 N17 C105 -174.6(13) . .
C113 C112 N17 Ni3 -7.9(16) . .
C106 C105 N17 C112 -143.4(16) . .
C110 C105 N17 C112 33(2) . .
C106 C105 N17 Ni3 53(2) . .
C110 C105 N17 Ni3 -130.5(14) . .
C115 C114 N18 C113 0.4(18) . .
C115 C114 N18 Ni3 160.8(9) . .
C117 C113 N18 C114 0.6(17) . .
C112 C113 N18 C114 -179.1(11) . .
C117 C113 N18 Ni3 -163.0(9) . .
C112 C113 N18 Ni3 17.3(13) . .
C118 C119 N19 C120 -6.0(18) . .
C118 C119 N19 Ni4 172.8(9) . .
C121 C120 N19 C119 7.1(18) . .
C123 C120 N19 C119 -175.4(11) . .
C121 C120 N19 Ni4 -171.9(11) . .
C123 C120 N19 Ni4 5.7(14) . .
C120 C123 N20 C124 -177.8(12) . .
C120 C123 N20 Ni4 -15.2(16) . .
C129 C124 N20 C123 -138.4(14) . .
C125 C124 N20 C123 40.4(18) . .
C129 C124 N20 Ni4 61.5(15) . .
C125 C124 N20 Ni4 -119.8(11) . .
C100 C99 N21 C92 166.1(14) . .
C100 C99 N21 Ni3 -5.4(18) . .
C93 C92 N21 C99 127.5(14) . .
C97 C92 N21 C99 -62.0(17) . .
C93 C92 N21 Ni3 -63.9(19) . .
C97 C92 N21 Ni3 106.7(16) . .
C104 C100 N22 C101 6.7(16) . .
C99 C100 N22 C101 -172.5(12) . .
C104 C100 N22 Ni3 -176.2(8) . .
C99 C100 N22 Ni3 4.6(15) . .
C102 C101 N22 C100 -2.2(18) . .
C102 C101 N22 Ni3 -178.5(8) . .
C152 C151 N23 C144 -175.2(14) . .
C152 C151 N23 Ni4 -9.8(15) . .
C145 C144 N23 C151 -131.9(15) . .
C149 C144 N23 C151 44(2) . .
C145 C144 N23 Ni4 65.8(18) . .
C149 C144 N23 Ni4 -118.0(16) . .
C156 C152 N24 C153 5.9(16) . .
C151 C152 N24 C153 178.2(10) . .
C156 C152 N24 Ni4 -166.7(9) . .
C151 C152 N24 Ni4 5.6(13) . .
C154 C153 N24 C152 -4.8(17) . .
C154 C153 N24 Ni4 166.0(10) . .
C157 C158 N25 C159 4.4(17) . .
C157 C158 N25 Ni5 169.6(8) . .
C160 C159 N25 C158 -1.1(18) . .
C162 C159 N25 C158 179.0(10) . .
C160 C159 N25 Ni5 -168.8(10) . .
C162 C159 N25 Ni5 11.3(13) . .
C159 C162 N26 C163 -179.1(11) . .
C159 C162 N26 Ni5 -14.1(14) . .
C168 C163 N26 C162 -144.2(12) . .
C164 C163 N26 C162 43.9(17) . .
C168 C163 N26 Ni5 53.3(13) . .
C164 C163 N26 Ni5 -118.6(12) . .
C139 C138 N27 C131 -174.9(11) . .
C139 C138 N27 Ni4 -5.2(14) . .
C132 C131 N27 C138 -142.0(10) . .
C136 C131 N27 C138 42.2(16) . .
C132 C131 N27 Ni4 54.1(19) . .
C136 C131 N27 Ni4 -121.7(15) . .
C143 C139 N28 C140 -2.4(16) . .
C138 C139 N28 C140 -176.3(10) . .
C143 C139 N28 Ni4 -179.4(8) . .
C138 C139 N28 Ni4 6.7(11) . .
C141 C140 N28 C139 1.6(16) . .
C141 C140 N28 Ni4 178.1(7) . .
C201 C199 N29 C171 174.8(13) . .
C201 C199 N29 Ni5 -10.4(13) . .
C172 C171 N29 C199 123.0(15) . .
C176 C171 N29 C199 -55.6(17) . .
C172 C171 N29 Ni5 -51.2(19) . .
C176 C171 N29 Ni5 130.2(12) . .
C205 C201 N30 C202 5.2(15) . .
C199 C201 N30 C202 -176.0(9) . .
C205 C201 N30 Ni5 -178.3(8) . .
C199 C201 N30 Ni5 0.5(12) . .
C203 C202 N30 C201 -3.9(16) . .
C203 C202 N30 Ni5 180.0(7) . .
C36 N6 Ni1 N9 -4.8(10) . .
C35 N6 Ni1 N9 170.8(8) . .
C36 N6 Ni1 N10 75.6(10) . .
C35 N6 Ni1 N10 -108.9(8) . .
C36 N6 Ni1 N2 -146(2) . .
C35 N6 Ni1 N2 29(3) . .
C36 N6 Ni1 N5 171.9(10) . .
C35 N6 Ni1 N5 -12.6(7) . .
C36 N6 Ni1 N1 -105.3(10) . .
C35 N6 Ni1 N1 70.2(8) . .
C60 N9 Ni1 N6 93.8(12) . .
C53 N9 Ni1 N6 -72.4(15) . .
C60 N9 Ni1 N10 4.8(11) . .
C53 N9 Ni1 N10 -161.4(16) . .
C60 N9 Ni1 N2 -92.8(12) . .
C53 N9 Ni1 N2 101.0(15) . .
C60 N9 Ni1 N5 51(6) . .
C53 N9 Ni1 N5 -116(5) . .
C60 N9 Ni1 N1 -171.6(11) . .
C53 N9 Ni1 N1 22.2(16) . .
C61 N10 Ni1 N6 -104.4(8) . .
C62 N10 Ni1 N6 78.7(10) . .
C61 N10 Ni1 N9 -7.2(7) . .
C62 N10 Ni1 N9 175.9(10) . .
C61 N10 Ni1 N2 82.8(7) . .
C62 N10 Ni1 N2 -94.1(10) . .
C61 N10 Ni1 N5 176.3(7) . .
C62 N10 Ni1 N5 -0.6(10) . .
C61 N10 Ni1 N1 91(8) . .
C62 N10 Ni1 N1 -86(8) . .
C9 N2 Ni1 N6 27(3) . .
C10 N2 Ni1 N6 -134(2) . .
C9 N2 Ni1 N9 -115.3(9) . .
C10 N2 Ni1 N9 83.8(11) . .
C9 N2 Ni1 N10 164.2(9) . .
C10 N2 Ni1 N10 3.4(11) . .
C9 N2 Ni1 N5 67.5(9) . .
C10 N2 Ni1 N5 -93.3(10) . .
C9 N2 Ni1 N1 -15.3(8) . .
C10 N2 Ni1 N1 -176.1(11) . .
C34 N5 Ni1 N6 16.0(8) . .
C27 N5 Ni1 N6 176.5(8) . .
C34 N5 Ni1 N9 60(5) . .
C27 N5 Ni1 N9 -140(5) . .
C34 N5 Ni1 N10 105.1(8) . .
C27 N5 Ni1 N10 -94.4(8) . .
C34 N5 Ni1 N2 -156.9(8) . .
C27 N5 Ni1 N2 3.6(8) . .
C34 N5 Ni1 N1 -78.5(8) . .
C27 N5 Ni1 N1 82.0(8) . .
C8 N1 Ni1 N6 -158.1(10) . .
C1 N1 Ni1 N6 5.1(12) . .
C8 N1 Ni1 N9 104.1(9) . .
C1 N1 Ni1 N9 -92.7(11) . .
C8 N1 Ni1 N10 7(9) . .
C1 N1 Ni1 N10 170(8) . .
C8 N1 Ni1 N2 14.8(9) . .
C1 N1 Ni1 N2 178.0(12) . .
C8 N1 Ni1 N5 -79.1(9) . .
C1 N1 Ni1 N5 84.0(11) . .
C192 N16 Ni2 N3 72.7(10) . .
C191 N16 Ni2 N3 -104.7(9) . .
C192 N16 Ni2 N11 -141(4) . .
C191 N16 Ni2 N11 42(5) . .
C192 N16 Ni2 N4 -6.3(10) . .
C191 N16 Ni2 N4 176.3(9) . .
C192 N16 Ni2 N12 -97.8(10) . .
C191 N16 Ni2 N12 84.8(9) . .
C192 N16 Ni2 N15 172.6(10) . .
C191 N16 Ni2 N15 -4.8(8) . .
C15 N3 Ni2 N16 71.4(10) . .
C16 N3 Ni2 N16 -112.0(8) . .
C15 N3 Ni2 N11 -104.8(10) . .
C16 N3 Ni2 N11 71.8(8) . .
C15 N3 Ni2 N4 170.9(10) . .
C16 N3 Ni2 N4 -12.5(8) . .
C15 N3 Ni2 N12 -160.0(18) . .
C16 N3 Ni2 N12 17(2) . .
C15 N3 Ni2 N15 -6.2(10) . .
C16 N3 Ni2 N15 170.4(8) . .
C73 N11 Ni2 N16 56(5) . .
C66 N11 Ni2 N16 -141(4) . .
C73 N11 Ni2 N3 -157.8(10) . .
C66 N11 Ni2 N3 5.1(12) . .
C73 N11 Ni2 N4 -79.2(10) . .
C66 N11 Ni2 N4 83.7(12) . .
C73 N11 Ni2 N12 12.1(10) . .
C66 N11 Ni2 N12 175.0(12) . .
C73 N11 Ni2 N15 101.6(10) . .
C66 N11 Ni2 N15 -95.4(12) . .
C19 N4 Ni2 N16 102.8(9) . .
C20 N4 Ni2 N16 -95.2(10) . .
C19 N4 Ni2 N3 13.9(8) . .
C20 N4 Ni2 N3 175.8(10) . .
C19 N4 Ni2 N11 -82.1(10) . .
C20 N4 Ni2 N11 79.9(10) . .
C19 N4 Ni2 N12 -160.3(9) . .
C20 N4 Ni2 N12 1.7(10) . .
C19 N4 Ni2 N15 82(8) . .
C20 N4 Ni2 N15 -116(8) . .
C74 N12 Ni2 N16 170.7(9) . .
C75 N12 Ni2 N16 4.2(10) . .
C74 N12 Ni2 N3 43(2) . .
C75 N12 Ni2 N3 -123.9(19) . .
C74 N12 Ni2 N11 -14.0(9) . .
C75 N12 Ni2 N11 179.4(10) . .
C74 N12 Ni2 N4 71.1(9) . .
C75 N12 Ni2 N4 -95.5(10) . .
C74 N12 Ni2 N15 -111.5(9) . .
C75 N12 Ni2 N15 81.9(10) . .
C190 N15 Ni2 N16 10.5(9) . .
C183 N15 Ni2 N16 170.2(14) . .
C190 N15 Ni2 N3 99.2(10) . .
C183 N15 Ni2 N3 -101.1(14) . .
C190 N15 Ni2 N11 -164.5(10) . .
C183 N15 Ni2 N11 -4.8(14) . .
C190 N15 Ni2 N4 32(9) . .
C183 N15 Ni2 N4 -169(8) . .
C190 N15 Ni2 N12 -86.1(10) . .
C183 N15 Ni2 N12 73.5(14) . .
C80 N13 Ni3 N22 76.9(9) . .
C81 N13 Ni3 N22 -108.0(9) . .
C80 N13 Ni3 N18 -148.8(15) . .
C81 N13 Ni3 N18 26(2) . .
C80 N13 Ni3 N21 -3.5(10) . .
C81 N13 Ni3 N21 171.6(9) . .
C80 N13 Ni3 N14 173.9(9) . .
C81 N13 Ni3 N14 -10.9(8) . .
C80 N13 Ni3 N17 -102.1(9) . .
C81 N13 Ni3 N17 73.1(9) . .
C100 N22 Ni3 N13 -103.5(8) . .
C101 N22 Ni3 N13 73.2(11) . .
C100 N22 Ni3 N18 87.4(8) . .
C101 N22 Ni3 N18 -95.9(10) . .
C100 N22 Ni3 N21 -5.3(8) . .
C101 N22 Ni3 N21 171.4(11) . .
C100 N22 Ni3 N14 178.0(8) . .
C101 N22 Ni3 N14 -5.3(11) . .
C100 N22 Ni3 N17 64(6) . .
C101 N22 Ni3 N17 -120(6) . .
C114 N18 Ni3 N13 -130.2(17) . .
C113 N18 Ni3 N13 32(2) . .
C114 N18 Ni3 N22 3.9(11) . .
C113 N18 Ni3 N22 165.9(8) . .
C114 N18 Ni3 N21 84.2(11) . .
C113 N18 Ni3 N21 -113.7(9) . .
C114 N18 Ni3 N14 -93.8(10) . .
C113 N18 Ni3 N14 68.3(8) . .
C114 N18 Ni3 N17 -178.1(11) . .
C113 N18 Ni3 N17 -16.0(8) . .
C99 N21 Ni3 N13 98.3(11) . .
C92 N21 Ni3 N13 -70.2(17) . .
C99 N21 Ni3 N22 6.1(11) . .
C92 N21 Ni3 N22 -162.5(17) . .
C99 N21 Ni3 N18 -90.3(11) . .
C92 N21 Ni3 N18 101.2(17) . .
C99 N21 Ni3 N14 60(7) . .
C92 N21 Ni3 N14 -109(7) . .
C99 N21 Ni3 N17 -169.5(11) . .
C92 N21 Ni3 N17 22.0(17) . .
C84 N14 Ni3 N13 13.4(8) . .
C85 N14 Ni3 N13 175.6(10) . .
C84 N14 Ni3 N22 105.6(9) . .
C85 N14 Ni3 N22 -92.2(10) . .
C84 N14 Ni3 N18 -157.4(9) . .
C85 N14 Ni3 N18 4.7(10) . .
C84 N14 Ni3 N21 52(7) . .
C85 N14 Ni3 N21 -145(7) . .
C84 N14 Ni3 N17 -78.7(9) . .
C85 N14 Ni3 N17 83.5(10) . .
C112 N17 Ni3 N13 -155.8(10) . .
C105 N17 Ni3 N13 9.3(14) . .
C112 N17 Ni3 N22 37(6) . .
C105 N17 Ni3 N22 -158(5) . .
C112 N17 Ni3 N18 13.0(9) . .
C105 N17 Ni3 N18 178.1(14) . .
C112 N17 Ni3 N21 105.3(10) . .
C105 N17 Ni3 N21 -89.6(13) . .
C112 N17 Ni3 N14 -77.8(10) . .
C105 N17 Ni3 N14 87.3(14) . .
C152 N24 Ni4 N19 44(3) . .
C153 N24 Ni4 N19 -126(2) . .
C152 N24 Ni4 N28 173.3(8) . .
C153 N24 Ni4 N28 2.5(10) . .
C152 N24 Ni4 N27 -104.2(8) . .
C153 N24 Ni4 N27 85.0(10) . .
C152 N24 Ni4 N23 -8.0(8) . .
C153 N24 Ni4 N23 -178.8(10) . .
C152 N24 Ni4 N20 76.2(8) . .
C153 N24 Ni4 N20 -94.6(10) . .
C119 N19 Ni4 N24 -156(2) . .
C120 N19 Ni4 N24 23(3) . .
C119 N19 Ni4 N28 74.7(10) . .
C120 N19 Ni4 N28 -106.6(9) . .
C119 N19 Ni4 N27 -7.9(10) . .
C120 N19 Ni4 N27 170.9(8) . .
C119 N19 Ni4 N23 -104.8(10) . .
C120 N19 Ni4 N23 74.0(9) . .
C119 N19 Ni4 N20 171.3(10) . .
C120 N19 Ni4 N20 -9.9(8) . .
C139 N28 Ni4 N24 82.3(7) . .
C140 N28 Ni4 N24 -94.6(9) . .
C139 N28 Ni4 N19 -106.3(8) . .
C140 N28 Ni4 N19 76.8(9) . .
C139 N28 Ni4 N27 -7.3(7) . .
C140 N28 Ni4 N27 175.8(9) . .
C139 N28 Ni4 N23 68(5) . .
C140 N28 Ni4 N23 -109(5) . .
C139 N28 Ni4 N20 176.0(7) . .
C140 N28 Ni4 N20 -0.9(9) . .
C138 N27 Ni4 N24 -89.2(9) . .
C131 N27 Ni4 N24 74.5(17) . .
C138 N27 Ni4 N19 96.6(9) . .
C131 N27 Ni4 N19 -99.7(17) . .
C138 N27 Ni4 N28 6.7(8) . .
C131 N27 Ni4 N28 170.4(17) . .
C138 N27 Ni4 N23 -168.2(9) . .
C131 N27 Ni4 N23 -4.4(17) . .
C138 N27 Ni4 N20 85(7) . .
C131 N27 Ni4 N20 -112(7) . .
C151 N23 Ni4 N24 9.5(9) . .
C144 N23 Ni4 N24 173.1(15) . .
C151 N23 Ni4 N19 -161.7(10) . .
C144 N23 Ni4 N19 1.8(16) . .
C151 N23 Ni4 N28 24(5) . .
C144 N23 Ni4 N28 -173(5) . .
C151 N23 Ni4 N27 98.7(10) . .
C144 N23 Ni4 N27 -97.8(15) . .
C151 N23 Ni4 N20 -84.6(10) . .
C144 N23 Ni4 N20 79.0(15) . .
C123 N20 Ni4 N24 -161.0(9) . .
C124 N20 Ni4 N24 1.3(11) . .
C123 N20 Ni4 N19 13.1(8) . .
C124 N20 Ni4 N19 175.4(11) . .
C123 N20 Ni4 N28 102.7(9) . .
C124 N20 Ni4 N28 -95.0(10) . .
C123 N20 Ni4 N27 25(7) . .
C124 N20 Ni4 N27 -172(7) . .
C123 N20 Ni4 N23 -82.4(9) . .
C124 N20 Ni4 N23 79.9(11) . .
C201 N30 Ni5 N29 -4.5(7) . .
C202 N30 Ni5 N29 171.8(9) . .
C201 N30 Ni5 N25 -100.8(8) . .
C202 N30 Ni5 N25 75.5(9) . .
C201 N30 Ni5 N7 84.8(8) . .
C202 N30 Ni5 N7 -98.9(9) . .
C201 N30 Ni5 N26 179.3(8) . .
C202 N30 Ni5 N26 -4.4(10) . .
C201 N30 Ni5 N8 70(6) . .
C202 N30 Ni5 N8 -114(6) . .
C199 N29 Ni5 N30 8.4(8) . .
C171 N29 Ni5 N30 -177.3(13) . .
C199 N29 Ni5 N25 97.3(9) . .
C171 N29 Ni5 N25 -88.3(13) . .
C199 N29 Ni5 N7 -89.6(9) . .
C171 N29 Ni5 N7 84.7(13) . .
C199 N29 Ni5 N26 66(6) . .
C171 N29 Ni5 N26 -119(5) . .
C199 N29 Ni5 N8 -167.4(9) . .
C171 N29 Ni5 N8 7.0(13) . .
C158 N25 Ni5 N30 80.9(10) . .
C159 N25 Ni5 N30 -113.7(9) . .
C158 N25 Ni5 N29 2.4(10) . .
C159 N25 Ni5 N29 167.8(8) . .
C158 N25 Ni5 N7 -133(2) . .
C159 N25 Ni5 N7 32(3) . .
C158 N25 Ni5 N26 -179.9(10) . .
C159 N25 Ni5 N26 -14.5(8) . .
C158 N25 Ni5 N8 -98.4(10) . .
C159 N25 Ni5 N8 67.0(9) . .
C42 N7 Ni5 N30 166.3(8) . .
C41 N7 Ni5 N30 3.3(10) . .
C42 N7 Ni5 N29 -115.2(8) . .
C41 N7 Ni5 N29 81.9(9) . .
C42 N7 Ni5 N25 21(3) . .
C41 N7 Ni5 N25 -142(2) . .
C42 N7 Ni5 N26 66.6(8) . .
C41 N7 Ni5 N26 -96.3(9) . .
C42 N7 Ni5 N8 -14.9(8) . .
C41 N7 Ni5 N8 -177.8(9) . .
C162 N26 Ni5 N30 103.4(8) . .
C163 N26 Ni5 N30 -92.0(9) . .
C162 N26 Ni5 N29 46(6) . .
C163 N26 Ni5 N29 -149(5) . .
C162 N26 Ni5 N25 14.8(8) . .
C163 N26 Ni5 N25 179.3(9) . .
C162 N26 Ni5 N7 -157.9(8) . .
C163 N26 Ni5 N7 6.6(9) . .
C162 N26 Ni5 N8 -80.7(8) . .
C163 N26 Ni5 N8 83.8(9) . .
C45 N8 Ni5 N30 28(6) . .
C46 N8 Ni5 N30 -169(5) . .
C45 N8 Ni5 N29 102.2(9) . .
C46 N8 Ni5 N29 -95.4(10) . .
C45 N8 Ni5 N25 -160.7(10) . .
C46 N8 Ni5 N25 1.7(10) . .
C45 N8 Ni5 N7 13.6(9) . .
C46 N8 Ni5 N7 175.9(10) . .
C45 N8 Ni5 N26 -81.3(10) . .
C46 N8 Ni5 N26 81.0(10) . .
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 0.251 0.252 0.250 2351 542 ' '
2 0.750 0.748 0.750 2349 535 ' '
