Electronic Supplementary Material for CrystEngComm
This Journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Prof Masaki Kawano'
_publ_contact_author_address     
;
Department of Applied Chemistry
The University of Tokyo
School of Engineering
7-3-1 Hongo Bunkyo-ku
Tokyo
113-8656
JAPAN
;

_publ_contact_author_email       MKAWANO@APPCHEM.T.U-TOKYO.AC.JP

_publ_section_title              
;
A 24 × 24 Å Square Ladder
;
loop_
_publ_author_name
'Masaki Kawano'
'Makoto Fujita'
'Osamu Ohmori'

data_p2
_database_code_depnum_ccdc_archive 'CCDC 229567'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C165 H180 N10 Ni2 O18'
_chemical_formula_weight         2708.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   14.620(3)
_cell_length_b                   16.079(4)
_cell_length_c                   16.193(4)
_cell_angle_alpha                78.201(4)
_cell_angle_beta                 80.798(4)
_cell_angle_gamma                76.345(4)
_cell_volume                     3595.7(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7945
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_type   semi_empirical
_exptl_absorpt_correction_T_min  0.928049
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            44100
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         28.31
_reflns_number_total             32130
_reflns_number_gt                28995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
We carefully checked the possibility of P-1. Refinement of the structure
of 4b with P-1 resulted in high R-value as high as 10%, because some
solvent molecules break the centro-symmetry.  In addition, we confirmed
the space group by using Platon.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+2.4243P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ride
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.395(8)
_refine_ls_number_reflns         32130
_refine_ls_number_parameters     1793
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.66663(2) -0.720122(19) 1.11113(2) 0.01385(8) Uani 1 1 d . . .
Ni2 Ni -0.44962(2) 0.500562(19) 0.44954(2) 0.01390(8) Uani 1 1 d . . .
N1 N -0.3569(2) 0.58312(18) 0.43936(18) 0.0171(6) Uani 1 1 d . . .
N2 N -0.54261(19) 0.41938(17) 0.44697(18) 0.0154(5) Uani 1 1 d . . .
N3 N -0.3556(2) 0.39721(17) 0.50985(19) 0.0194(6) Uani 1 1 d . . .
N4 N 0.56887(19) -0.61728(17) 1.05561(18) 0.0166(5) Uani 1 1 d . B .
N5 N 0.7571(2) -0.63708(17) 1.11123(18) 0.0157(5) Uani 1 1 d . . .
N6 N 0.5771(2) -0.80583(17) 1.1217(2) 0.0189(6) Uani 1 1 d . . .
N7 N -0.5842(2) 0.5894(2) 0.5742(2) 0.0252(6) Uani 1 1 d . . .
N8 N -0.4638(2) 0.55778(18) 0.29329(18) 0.0188(6) Uani 1 1 d . . .
N9 N 0.6801(2) -0.77460(18) 1.26786(18) 0.0194(6) Uani 1 1 d . . .
N10 N 0.7971(2) -0.8145(2) 0.9886(2) 0.0259(6) Uani 1 1 d . . .
O1 O 0.01362(16) 1.16871(14) 0.34760(16) 0.0203(5) Uani 1 1 d . C .
O2 O 0.13362(19) 0.81718(15) 0.46382(17) 0.0262(5) Uani 1 1 d . . .
O3 O 0.1685(2) -0.0048(2) 0.64047(18) 0.0375(7) Uani 1 1 d . . .
O4 O 0.03441(19) -0.21894(17) 0.92513(16) 0.0286(6) Uani 1 1 d . B .
O5 O 1.09282(18) -0.04847(15) 1.09797(16) 0.0230(5) Uani 1 1 d . . .
O6 O 1.21956(17) -0.39951(15) 1.22219(16) 0.0227(5) Uani 1 1 d . A .
O7 O -0.51049(18) 0.52703(15) 0.56604(16) 0.0214(5) Uani 1 1 d . . .
O8 O -0.6185(2) 0.6320(2) 0.5113(2) 0.0492(9) Uani 1 1 d . . .
O9 O -0.6212(3) 0.5993(3) 0.6450(2) 0.0851(17) Uani 1 1 d . . .
O10 O -0.39818(16) 0.49331(15) 0.32061(16) 0.0198(5) Uani 1 1 d . . .
O11 O -0.51882(16) 0.59346(15) 0.34993(15) 0.0192(5) Uani 1 1 d . . .
O12 O -0.4701(2) 0.58048(18) 0.21720(17) 0.0299(6) Uani 1 1 d . . .
O13 O 0.72609(18) -0.75007(16) 0.99599(17) 0.0241(5) Uani 1 1 d . . .
O14 O 0.8125(3) -0.8425(3) 0.9214(2) 0.0625(10) Uani 1 1 d . . .
O15 O 0.8418(2) -0.84791(18) 1.04789(19) 0.0362(7) Uani 1 1 d . . .
O16 O 0.73854(16) -0.81067(15) 1.21193(16) 0.0192(5) Uani 1 1 d . . .
O17 O 0.6851(2) -0.79854(17) 1.34430(17) 0.0294(6) Uani 1 1 d . . .
O18 O 0.61568(17) -0.71076(15) 1.23970(16) 0.0198(5) Uani 1 1 d . . .
C1 C -0.3903(2) 0.6660(2) 0.4482(2) 0.0198(7) Uani 1 1 d . . .
H1 H -0.4566 0.6852 0.4616 0.024 Uiso 1 1 calc R . .
C2 C -0.3325(3) 0.7255(2) 0.4386(3) 0.0251(7) Uani 1 1 d . . .
H2 H -0.3599 0.7840 0.4447 0.030 Uiso 1 1 calc R . .
C3 C -0.2345(2) 0.6997(2) 0.4201(2) 0.0196(7) Uani 1 1 d . . .
C4 C -0.2011(2) 0.6136(2) 0.4087(2) 0.0213(7) Uani 1 1 d . . .
H4 H -0.1353 0.5926 0.3942 0.026 Uiso 1 1 calc R . .
C5 C -0.2633(2) 0.5587(2) 0.4184(2) 0.0218(7) Uani 1 1 d . . .
H5 H -0.2384 0.5005 0.4098 0.026 Uiso 1 1 calc R . .
C6 C -0.1703(2) 0.7596(2) 0.4135(2) 0.0193(7) Uani 1 1 d . . .
C7 C -0.1992(3) 0.8322(2) 0.4535(3) 0.0265(8) Uani 1 1 d . . .
H7 H -0.2610 0.8439 0.4832 0.032 Uiso 1 1 calc R . .
C8 C -0.1373(3) 0.8880(2) 0.4499(3) 0.0260(8) Uani 1 1 d . . .
H8 H -0.1579 0.9373 0.4773 0.031 Uiso 1 1 calc R . .
C9 C -0.0466(2) 0.8724(2) 0.4071(2) 0.0189(6) Uani 1 1 d . C .
C10 C -0.0176(2) 0.8000(2) 0.3672(2) 0.0162(6) Uani 1 1 d . . .
H10 H 0.0446 0.7881 0.3382 0.019 Uiso 1 1 calc R . .
C11 C -0.0792(2) 0.7445(2) 0.3697(2) 0.0180(6) Uani 1 1 d . . .
H11 H -0.0588 0.6961 0.3411 0.022 Uiso 1 1 calc R . .
C12 C 0.0168(2) 0.9330(2) 0.4050(2) 0.0169(6) Uani 1 1 d . . .
C13 C -0.0149(2) 1.0219(2) 0.3753(2) 0.0174(6) Uani 1 1 d . C .
H13 H -0.0741 1.0416 0.3532 0.021 Uiso 1 1 calc R . .
C14 C 0.0395(2) 1.0818(2) 0.3776(2) 0.0162(6) Uani 1 1 d . . .
C15 C 0.1266(2) 1.0536(2) 0.4115(2) 0.0151(6) Uani 1 1 d . C .
C16 C 0.1586(2) 0.9643(2) 0.4391(2) 0.0170(6) Uani 1 1 d . . .
H16 H 0.2185 0.9444 0.4601 0.020 Uiso 1 1 calc R C .
C17 C 0.1048(2) 0.9041(2) 0.4365(2) 0.0167(6) Uani 1 1 d . C .
C18 C -0.0795(2) 1.20021(19) 0.3203(2) 0.0224(6) Uani 1 1 d . . .
H18A H -0.1288 1.1896 0.3685 0.027 Uiso 1 1 calc R C .
H18B H -0.0864 1.1702 0.2748 0.027 Uiso 1 1 calc R . .
C19 C -0.0896(2) 1.29665(19) 0.2877(2) 0.0264(6) Uani 1 1 d . C .
H19A H -0.1540 1.3204 0.2706 0.032 Uiso 1 1 calc R . .
H19B H -0.0437 1.3051 0.2363 0.032 Uiso 1 1 calc R . .
C20 C -0.0738(2) 1.3487(2) 0.3511(2) 0.0312(7) Uani 1 1 d . . .
H20A H -0.0812 1.4101 0.3249 0.047 Uiso 1 1 calc R C .
H20B H -0.0097 1.3267 0.3677 0.047 Uiso 1 1 calc R . .
H20C H -0.1203 1.3426 0.4016 0.047 Uiso 1 1 calc R . .
C24 C 0.1838(2) 1.1149(2) 0.4214(2) 0.0150(6) Uani 1 1 d . . .
C25 C 0.1423(2) 1.1881(2) 0.4585(2) 0.0195(6) Uani 1 1 d . . .
H25 H 0.0762 1.1991 0.4768 0.023 Uiso 1 1 calc R . .
C26 C 0.3357(2) 1.1569(2) 0.4060(2) 0.0212(7) Uani 1 1 d . . .
H26 H 0.4019 1.1458 0.3878 0.025 Uiso 1 1 calc R C .
C27 C 0.2816(2) 1.0987(2) 0.3968(2) 0.0183(6) Uani 1 1 d . C .
H27 H 0.3116 1.0479 0.3737 0.022 Uiso 1 1 calc R . .
C28 C -0.3234(2) 0.3988(2) 0.5822(2) 0.0238(7) Uani 1 1 d . . .
H28 H -0.3443 0.4499 0.6066 0.029 Uiso 1 1 calc R . .
C29 C -0.2612(2) 0.3298(2) 0.6235(2) 0.0232(7) Uani 1 1 d . . .
H29 H -0.2397 0.3348 0.6743 0.028 Uiso 1 1 calc R . .
C30 C -0.2302(2) 0.2529(2) 0.5901(2) 0.0199(7) Uani 1 1 d . . .
C31 C -0.2656(2) 0.25138(19) 0.5154(2) 0.0224(6) Uani 1 1 d . . .
H31 H -0.2477 0.2004 0.4904 0.027 Uiso 1 1 calc R . .
C32 C -0.3262(2) 0.3231(2) 0.4777(2) 0.0221(6) Uani 1 1 d . . .
H32 H -0.3485 0.3203 0.4265 0.027 Uiso 1 1 calc R . .
C33 C -0.1618(2) 0.1782(2) 0.6298(2) 0.0230(7) Uani 1 1 d . . .
C34 C -0.0959(3) 0.1267(2) 0.5790(2) 0.0240(7) Uani 1 1 d . . .
H34 H -0.0960 0.1400 0.5190 0.029 Uiso 1 1 calc R . .
C35 C -0.0301(3) 0.0565(2) 0.6138(2) 0.0246(7) Uani 1 1 d . . .
H35 H 0.0146 0.0229 0.5776 0.030 Uiso 1 1 calc R . .
C36 C -0.0288(2) 0.0346(2) 0.7015(2) 0.0229(7) Uani 1 1 d . B .
C37 C -0.0956(3) 0.0860(2) 0.7535(2) 0.0246(7) Uani 1 1 d . . .
H37 H -0.0959 0.0725 0.8134 0.029 Uiso 1 1 calc R . .
C38 C -0.1612(3) 0.1564(2) 0.7176(2) 0.0262(7) Uani 1 1 d . . .
H38 H -0.2062 0.1902 0.7535 0.031 Uiso 1 1 calc R . .
C39 C 0.0402(2) -0.0409(2) 0.7412(2) 0.0218(7) Uani 1 1 d . . .
C40 C 0.1366(3) -0.0584(2) 0.7107(2) 0.0255(7) Uani 1 1 d . B .
C41 C 0.1980(3) -0.1300(3) 0.7506(2) 0.0279(8) Uani 1 1 d . . .
H41 H 0.2632 -0.1411 0.7290 0.033 Uiso 1 1 calc R B .
C42 C 0.1659(3) -0.1860(2) 0.8220(2) 0.0233(7) Uani 1 1 d . B .
C43 C 0.0693(2) -0.1681(2) 0.8523(2) 0.0231(7) Uani 1 1 d . . .
C44 C 0.0085(3) -0.0970(2) 0.8122(2) 0.0234(7) Uani 1 1 d . B .
H44 H -0.0568 -0.0860 0.8337 0.028 Uiso 1 1 calc R . .
C48 C -0.0189(3) -0.2773(3) 0.9106(3) 0.0406(10) Uani 1 1 d . . .
H48A H -0.0608 -0.2471 0.8664 0.049 Uiso 1 1 calc R B .
H48B H -0.0595 -0.2943 0.9635 0.049 Uiso 1 1 calc R . .
C49 C 0.0443(4) -0.3585(3) 0.8824(3) 0.0473(11) Uani 1 1 d . B .
H49A H 0.0834 -0.3420 0.8283 0.057 Uiso 1 1 calc R . .
H49B H 0.0875 -0.3881 0.9256 0.057 Uiso 1 1 calc R . .
C50 C -0.0148(5) -0.4197(3) 0.8703(4) 0.0638(14) Uani 1 1 d . . .
H50A H 0.0270 -0.4721 0.8531 0.096 Uiso 1 1 calc R B .
H50B H -0.0561 -0.3909 0.8261 0.096 Uiso 1 1 calc R . .
H50C H -0.0537 -0.4357 0.9238 0.096 Uiso 1 1 calc R . .
C51 C 0.2346(3) -0.2614(2) 0.8625(2) 0.0233(7) Uani 1 1 d . . .
C52 C 0.2998(3) -0.3143(3) 0.8143(2) 0.0324(9) Uani 1 1 d . B .
H52 H 0.3001 -0.3027 0.7543 0.039 Uiso 1 1 calc R . .
C53 C 0.3649(3) -0.3841(3) 0.8508(2) 0.0318(9) Uani 1 1 d . . .
H53 H 0.4081 -0.4205 0.8161 0.038 Uiso 1 1 calc R B .
C54 C 0.3673(3) -0.4011(2) 0.9392(2) 0.0254(7) Uani 1 1 d . B .
C55 C 0.3019(3) -0.3478(3) 0.9879(2) 0.0343(9) Uani 1 1 d . . .
H55 H 0.3019 -0.3586 1.0479 0.041 Uiso 1 1 calc R B .
C56 C 0.2361(3) -0.2785(3) 0.9503(3) 0.0344(9) Uani 1 1 d . B .
H56 H 0.1919 -0.2426 0.9847 0.041 Uiso 1 1 calc R . .
C57 C 0.4363(3) -0.4761(2) 0.9798(2) 0.0247(7) Uani 1 1 d . . .
C58 C 0.4957(4) -0.5354(3) 0.9337(3) 0.0563(16) Uani 1 1 d . B .
H58 H 0.4933 -0.5282 0.8743 0.068 Uiso 1 1 calc R . .
C59 C 0.5589(3) -0.6057(3) 0.9735(3) 0.0462(13) Uani 1 1 d . . .
H59 H 0.5963 -0.6470 0.9406 0.055 Uiso 1 1 calc R B .
C60 C 0.5105(2) -0.5603(2) 1.1005(2) 0.0228(6) Uani 1 1 d . . .
H60 H 0.5144 -0.5685 1.1597 0.027 Uiso 1 1 calc R B .
C61 C 0.4449(2) -0.4904(2) 1.0653(2) 0.0252(6) Uani 1 1 d . B .
H61 H 0.4056 -0.4520 1.1002 0.030 Uiso 1 1 calc R . .
C62 C 0.7267(2) -0.5730(2) 1.1576(2) 0.0187(6) Uani 1 1 d . . .
H62 H 0.6651 -0.5678 1.1883 0.022 Uiso 1 1 calc R . .
C63 C 0.7798(2) -0.5150(2) 1.1629(2) 0.0180(6) Uani 1 1 d . . .
H63 H 0.7544 -0.4708 1.1962 0.022 Uiso 1 1 calc R . .
C64 C 0.8713(2) -0.52059(19) 1.1198(2) 0.0151(6) Uani 1 1 d . . .
C65 C 0.9031(2) -0.5872(2) 1.0704(2) 0.0189(6) Uani 1 1 d . . .
H65 H 0.9642 -0.5937 1.0388 0.023 Uiso 1 1 calc R . .
C66 C 0.8442(2) -0.6429(2) 1.0687(2) 0.0178(6) Uani 1 1 d . . .
H66 H 0.8669 -0.6876 1.0355 0.021 Uiso 1 1 calc R . .
C67 C 0.9310(2) -0.4603(2) 1.1269(2) 0.0169(6) Uani 1 1 d . . .
C68 C 0.8894(2) -0.3777(2) 1.1474(2) 0.0180(6) Uani 1 1 d . . .
H68 H 0.8223 -0.3593 1.1542 0.022 Uiso 1 1 calc R . .
C69 C 0.9449(2) -0.3233(2) 1.1578(2) 0.0189(6) Uani 1 1 d . . .
H69 H 0.9154 -0.2679 1.1720 0.023 Uiso 1 1 calc R . .
C70 C 1.0443(2) -0.3478(2) 1.1479(2) 0.0179(6) Uani 1 1 d . . .
C71 C 1.0854(2) -0.4289(2) 1.1261(2) 0.0217(6) Uani 1 1 d . . .
H71 H 1.1525 -0.4466 1.1183 0.026 Uiso 1 1 calc R . .
C72 C 1.0299(2) -0.4846(2) 1.1155(2) 0.0222(7) Uani 1 1 d . . .
H72 H 1.0596 -0.5396 1.1005 0.027 Uiso 1 1 calc R . .
C73 C 1.1023(2) -0.2851(2) 1.1564(2) 0.0173(6) Uani 1 1 d . A .
C74 C 1.0711(2) -0.1974(2) 1.1257(2) 0.0170(6) Uani 1 1 d . . .
H74 H 1.0124 -0.1785 1.1026 0.020 Uiso 1 1 calc R A .
C75 C 1.1239(2) -0.1364(2) 1.1279(2) 0.0174(6) Uani 1 1 d . A .
C76 C 1.2107(2) -0.1633(2) 1.1612(2) 0.0175(6) Uani 1 1 d . . .
C77 C 1.2411(2) -0.2508(2) 1.1945(2) 0.0185(6) Uani 1 1 d . A .
H77 H 1.2988 -0.2690 1.2193 0.022 Uiso 1 1 calc R . .
C78 C 1.1887(2) -0.3123(2) 1.1922(2) 0.0178(6) Uani 1 1 d . . .
C82 C 1.2761(2) -0.4224(2) 1.2921(2) 0.0283(7) Uani 1 1 d . . .
H82A H 1.3313 -0.3943 1.2761 0.034 Uiso 1 1 calc R A .
H82B H 1.3006 -0.4861 1.3020 0.034 Uiso 1 1 calc R . .
C83 C 1.2233(4) -0.3964(3) 1.3725(2) 0.0481(11) Uani 1 1 d . A .
H83A H 1.2024 -0.3324 1.3643 0.058 Uiso 1 1 calc R . .
H83B H 1.2658 -0.4146 1.4178 0.058 Uiso 1 1 calc R . .
C84 C 1.1358(4) -0.4387(3) 1.4003(3) 0.0700(17) Uani 1 1 d . . .
H84A H 1.1020 -0.4205 1.4531 0.105 Uiso 1 1 calc R A .
H84B H 1.1566 -0.5021 1.4096 0.105 Uiso 1 1 calc R . .
H84C H 1.0934 -0.4202 1.3558 0.105 Uiso 1 1 calc R . .
C85 C 1.2732(2) -0.1020(2) 1.1580(2) 0.0175(6) Uani 1 1 d . A .
C86 C 1.2420(2) -0.0264(2) 1.1930(2) 0.0202(7) Uani 1 1 d . . .
H86 H 1.1793 -0.0138 1.2210 0.024 Uiso 1 1 calc R A .
C87 C 1.3012(2) 0.0305(2) 1.1873(2) 0.0192(7) Uani 1 1 d . A .
H87 H 1.2785 0.0819 1.2110 0.023 Uiso 1 1 calc R . .
C88 C 1.3942(2) 0.0134(2) 1.1471(2) 0.0192(7) Uani 1 1 d . . .
C89 C 1.4268(2) -0.0639(2) 1.1139(2) 0.0219(7) Uani 1 1 d . A .
H89 H 1.4902 -0.0776 1.0878 0.026 Uiso 1 1 calc R . .
C90 C 1.3669(2) -0.1200(2) 1.1191(2) 0.0228(7) Uani 1 1 d . . .
H90 H 1.3895 -0.1718 1.0959 0.027 Uiso 1 1 calc R A .
C91 C 1.4579(2) 0.0756(2) 1.1396(2) 0.0187(7) Uani 1 1 d . A .
C92 C 1.4210(2) 0.1632(2) 1.1415(3) 0.0258(8) Uani 1 1 d . . .
H92 H 1.3544 0.1845 1.1486 0.031 Uiso 1 1 calc R A .
C93 C 1.4817(3) 0.2191(2) 1.1332(3) 0.0254(8) Uani 1 1 d . . .
H93 H 1.4549 0.2785 1.1357 0.030 Uiso 1 1 calc R . .
C94 C 1.5567(2) 0.0490(2) 1.1279(3) 0.0248(8) Uani 1 1 d . . .
H94 H 1.5851 -0.0103 1.1257 0.030 Uiso 1 1 calc R A .
C95 C -0.6157(2) 0.4066(2) 0.5065(2) 0.0220(7) Uani 1 1 d . . .
H95 H -0.6306 0.4405 0.5504 0.026 Uiso 1 1 calc R . .
C96 C -0.6704(2) 0.3467(2) 0.5075(2) 0.0219(7) Uani 1 1 d . . .
H96 H -0.7216 0.3409 0.5510 0.026 Uiso 1 1 calc R . .
C97 C -0.6509(2) 0.2954(2) 0.4455(2) 0.0182(6) Uani 1 1 d . . .
C98 C -0.5755(2) 0.3086(2) 0.3825(2) 0.0188(6) Uani 1 1 d . . .
H98 H -0.5595 0.2755 0.3380 0.023 Uiso 1 1 calc R . .
C99 C -0.5244(2) 0.3704(2) 0.3854(2) 0.0190(6) Uani 1 1 d . . .
H99 H -0.4739 0.3785 0.3418 0.023 Uiso 1 1 calc R . .
C100 C -0.7065(2) 0.2308(2) 0.4416(2) 0.0179(6) Uani 1 1 d . . .
C101 C -0.8044(2) 0.2451(2) 0.4693(2) 0.0200(6) Uani 1 1 d . . .
H101 H -0.8341 0.2940 0.4955 0.024 Uiso 1 1 calc R . .
C102 C 0.6130(2) -0.8907(2) 1.1195(3) 0.0257(8) Uani 1 1 d . . .
H102 H 0.6799 -0.9101 1.1117 0.031 Uiso 1 1 calc R . .
C80A C 1.1546(4) -0.0253(3) 0.9484(3) 0.0318(13) Uani 0.807(12) 1 d P A 1
H80A H 1.1946 -0.0847 0.9566 0.038 Uiso 0.807(12) 1 calc PR A 1
H80B H 1.1341 -0.0131 0.8910 0.038 Uiso 0.807(12) 1 calc PR A 1
C81A C 1.2142(4) 0.0389(3) 0.9527(3) 0.0311(12) Uani 0.807(12) 1 d P A 1
H81A H 1.2693 0.0331 0.9093 0.047 Uiso 0.807(12) 1 calc PR A 1
H81B H 1.2358 0.0269 1.0090 0.047 Uiso 0.807(12) 1 calc PR A 1
H81C H 1.1761 0.0982 0.9425 0.047 Uiso 0.807(12) 1 calc PR A 1
C79A C 1.0665(7) -0.0228(6) 1.0145(6) 0.0261(13) Uani 0.807(12) 1 d P A 1
H79A H 1.0270 0.0368 1.0082 0.031 Uiso 0.807(12) 1 calc PR A 1
H79B H 1.0283 -0.0623 1.0045 0.031 Uiso 0.807(12) 1 calc PR A 1
C80B C 1.078(2) 0.0455(17) 0.957(2) 0.054(8) Uani 0.193(12) 1 d P A 2
H80C H 1.0473 0.0597 0.9036 0.065 Uiso 0.193(12) 1 calc PR A 2
H80D H 1.0495 0.0921 0.9903 0.065 Uiso 0.193(12) 1 calc PR A 2
C81B C 1.175(3) 0.043(4) 0.936(3) 0.106(19) Uani 0.193(12) 1 d P A 2
H81D H 1.1848 0.0969 0.8984 0.159 Uiso 0.193(12) 1 calc PR A 2
H81E H 1.2044 -0.0065 0.9070 0.159 Uiso 0.193(12) 1 calc PR A 2
H81F H 1.2042 0.0362 0.9880 0.159 Uiso 0.193(12) 1 calc PR A 2
C79B C 1.059(4) -0.035(3) 1.004(3) 0.0261(13) Uani 0.193(12) 1 d P A 2
H79C H 1.0949 -0.0838 0.9747 0.031 Uiso 0.193(12) 1 calc PR A 2
H79D H 0.9910 -0.0351 1.0091 0.031 Uiso 0.193(12) 1 calc PR A 2
C45A C 0.2378(6) 0.0360(5) 0.6499(5) 0.0364(16) Uani 0.613(8) 1 d P B 3
H45A H 0.2706 0.0554 0.5933 0.044 Uiso 0.613(8) 1 calc PR B 3
H45B H 0.2851 -0.0056 0.6838 0.044 Uiso 0.613(8) 1 calc PR B 3
C46A C 0.1969(6) 0.1123(5) 0.6928(5) 0.049(2) Uani 0.613(8) 1 d P B 3
H46A H 0.1481 0.1529 0.6598 0.058 Uiso 0.613(8) 1 calc PR B 3
H46B H 0.1655 0.0924 0.7500 0.058 Uiso 0.613(8) 1 calc PR B 3
C47A C 0.2693(8) 0.1581(7) 0.7013(6) 0.069(3) Uani 0.613(8) 1 d P B 3
H47A H 0.2399 0.2072 0.7305 0.104 Uiso 0.613(8) 1 calc PR B 3
H47B H 0.2991 0.1795 0.6448 0.104 Uiso 0.613(8) 1 calc PR B 3
H47C H 0.3175 0.1182 0.7343 0.104 Uiso 0.613(8) 1 calc PR B 3
C45B C 0.2655(9) 0.0092(9) 0.6223(7) 0.0364(16) Uani 0.387(8) 1 d P B 4
H45C H 0.2697 0.0494 0.5673 0.044 Uiso 0.387(8) 1 calc PR B 4
H45D H 0.3077 -0.0471 0.6137 0.044 Uiso 0.387(8) 1 calc PR B 4
C46B C 0.3073(15) 0.0451(11) 0.6866(9) 0.085(6) Uani 0.387(8) 1 d P B 4
H46C H 0.2600 0.0486 0.7375 0.102 Uiso 0.387(8) 1 calc PR B 4
H46D H 0.3637 0.0012 0.7044 0.102 Uiso 0.387(8) 1 calc PR B 4
C47B C 0.334(5) 0.125(4) 0.663(2) 0.34(5) Uani 0.387(8) 1 d P B 4
H47D H 0.3520 0.1407 0.7129 0.513 Uiso 0.387(8) 1 calc PR B 4
H47E H 0.2808 0.1694 0.6417 0.513 Uiso 0.387(8) 1 calc PR B 4
H47F H 0.3881 0.1209 0.6189 0.513 Uiso 0.387(8) 1 calc PR B 4
C22A C 0.1394(5) 0.7215(4) 0.5997(4) 0.0318(17) Uani 0.638(11) 1 d P C 5
H22A H 0.1823 0.6925 0.6434 0.038 Uiso 0.638(11) 1 calc PR C 5
H22B H 0.1331 0.6773 0.5677 0.038 Uiso 0.638(11) 1 calc PR C 5
C23A C 0.0398(7) 0.7610(7) 0.6438(6) 0.060(3) Uani 0.638(11) 1 d P C 5
H23A H 0.0133 0.7145 0.6819 0.089 Uiso 0.638(11) 1 calc PR C 5
H23B H -0.0027 0.7895 0.6005 0.089 Uiso 0.638(11) 1 calc PR C 5
H23C H 0.0464 0.8037 0.6767 0.089 Uiso 0.638(11) 1 calc PR C 5
C21A C 0.1811(18) 0.7911(15) 0.5403(14) 0.023(3) Uani 0.638(11) 1 d P C 5
H21A H 0.1735 0.8418 0.5684 0.027 Uiso 0.638(11) 1 calc PR C 5
H21B H 0.2497 0.7690 0.5251 0.027 Uiso 0.638(11) 1 calc PR C 5
C22B C 0.0727(13) 0.7794(9) 0.6103(10) 0.047(4) Uani 0.362(11) 1 d P C 6
H22C H 0.0890 0.7694 0.6691 0.057 Uiso 0.362(11) 1 calc PR C 6
H22D H 0.0261 0.8351 0.6011 0.057 Uiso 0.362(11) 1 calc PR C 6
C23B C 0.0297(9) 0.7083(8) 0.6002(9) 0.045(4) Uani 0.362(11) 1 d P C 6
H23D H -0.0265 0.7056 0.6419 0.068 Uiso 0.362(11) 1 calc PR C 6
H23E H 0.0757 0.6530 0.6092 0.068 Uiso 0.362(11) 1 calc PR C 6
H23F H 0.0112 0.7192 0.5427 0.068 Uiso 0.362(11) 1 calc PR C 6
C21B C 0.166(3) 0.786(3) 0.545(3) 0.035(10) Uani 0.362(11) 1 d P C 6
H21C H 0.2003 0.8267 0.5591 0.042 Uiso 0.362(11) 1 calc PR C 6
H21D H 0.2095 0.7282 0.5462 0.042 Uiso 0.362(11) 1 calc PR C 6
C1S C 0.7433(8) 0.9056(9) 0.0148(10) 0.010(3) Uiso 0.277(18) 1 d PD D 7
C2S C 0.7917(10) 0.9388(11) 0.0565(15) 0.030(6) Uiso 0.277(18) 1 d PD D 7
H2S H 0.8269 0.9802 0.0255 0.037 Uiso 0.277(18) 1 calc PR D 7
C3S C 0.7940(9) 0.9183(9) 0.1364(15) 0.023(4) Uiso 0.277(18) 1 d PD D 7
C4S C 0.7403(8) 0.8532(8) 0.1883(10) 0.008(3) Uiso 0.277(18) 1 d PD D 7
H4S H 0.7390 0.8368 0.2482 0.010 Uiso 0.277(18) 1 calc PR D 7
C5S C 0.6895(10) 0.8171(9) 0.1370(15) 0.022(4) Uiso 0.277(18) 1 d PD D 7
C6S C 0.6937(11) 0.8463(12) 0.0563(13) 0.023(4) Uiso 0.277(18) 1 d PD D 7
H6S H 0.6592 0.8240 0.0240 0.028 Uiso 0.277(18) 1 calc PR D 7
C7S C 0.7425(9) 0.9440(11) -0.0784(8) 0.020(3) Uiso 0.277(18) 1 d PD D 7
H7S1 H 0.7057 0.9146 -0.1043 0.029 Uiso 0.277(18) 1 calc PR D 7
H7S2 H 0.8076 0.9362 -0.1067 0.029 Uiso 0.277(18) 1 calc PR D 7
H7S3 H 0.7136 1.0062 -0.0848 0.029 Uiso 0.277(18) 1 calc PR D 7
C9S C 0.6299(9) 0.7510(8) 0.1890(11) 0.014(3) Uiso 0.277(18) 1 d PD D 7
H9S1 H 0.6361 0.7439 0.2495 0.021 Uiso 0.277(18) 1 calc PR D 7
H9S2 H 0.6530 0.6947 0.1701 0.021 Uiso 0.277(18) 1 calc PR D 7
H9S3 H 0.5631 0.7727 0.1799 0.021 Uiso 0.277(18) 1 calc PR D 7
C8S C 0.8496(9) 0.9588(7) 0.1955(9) 0.006(3) Uiso 0.277(18) 1 d P D 7
H8S1 H 0.8377 0.9324 0.2552 0.009 Uiso 0.277(18) 1 calc PR D 7
H8S2 H 0.8261 1.0219 0.1891 0.009 Uiso 0.277(18) 1 calc PR D 7
H8S3 H 0.9179 0.9463 0.1770 0.009 Uiso 0.277(18) 1 calc PR D 7
C1T C 0.7510(5) 0.8917(5) 0.0327(6) 0.037(2) Uiso 0.723(18) 1 d PD D 8
C2T C 0.7968(4) 0.9337(4) 0.0752(6) 0.0222(17) Uiso 0.723(18) 1 d PD D 8
H2T H 0.8319 0.9752 0.0444 0.027 Uiso 0.723(18) 1 calc PR D 8
C3T C 0.7906(3) 0.9143(3) 0.1636(5) 0.0180(14) Uiso 0.723(18) 1 d PD D 8
C4T C 0.7374(5) 0.8562(4) 0.2088(6) 0.0294(18) Uiso 0.723(18) 1 d PD D 8
H4T H 0.7314 0.8449 0.2691 0.035 Uiso 0.723(18) 1 calc PR D 8
C5T C 0.6911(4) 0.8129(4) 0.1641(5) 0.0244(15) Uiso 0.723(18) 1 d PD D 8
C6T C 0.6989(5) 0.8317(5) 0.0764(6) 0.0281(17) Uiso 0.723(18) 1 d PD D 8
H6T H 0.6684 0.8033 0.0462 0.034 Uiso 0.723(18) 1 calc PR D 8
C7T C 0.7574(6) 0.9110(7) -0.0667(5) 0.0460(19) Uiso 0.723(18) 1 d PD D 8
H7T1 H 0.7976 0.9533 -0.0894 0.069 Uiso 0.723(18) 1 calc PR D 8
H7T2 H 0.6938 0.9347 -0.0839 0.069 Uiso 0.723(18) 1 calc PR D 8
H7T3 H 0.7849 0.8570 -0.0889 0.069 Uiso 0.723(18) 1 calc PR D 8
C8T C 0.8392(6) 0.9580(5) 0.2124(6) 0.039(2) Uiso 0.723(18) 1 d PD D 8
H8T1 H 0.8246 0.9382 0.2734 0.058 Uiso 0.723(18) 1 calc PR D 8
H8T2 H 0.8167 1.0212 0.1990 0.058 Uiso 0.723(18) 1 calc PR D 8
H8T3 H 0.9079 0.9433 0.1965 0.058 Uiso 0.723(18) 1 calc PR D 8
C9T C 0.6347(5) 0.7479(5) 0.2142(6) 0.0382(18) Uiso 0.723(18) 1 d PD D 8
H9T1 H 0.6371 0.7441 0.2751 0.057 Uiso 0.723(18) 1 calc PR D 8
H9T2 H 0.6617 0.6908 0.1982 0.057 Uiso 0.723(18) 1 calc PR D 8
H9T3 H 0.5687 0.7667 0.2021 0.057 Uiso 0.723(18) 1 calc PR D 8
C10S C 0.4350(7) 0.8636(6) 0.3959(7) 0.023(3) Uiso 0.540(10) 1 d P E 9
C11S C 0.4913(4) 0.9233(4) 0.3507(5) 0.0148(14) Uiso 0.540(10) 1 d P E 9
H11S H 0.4963 0.9340 0.2904 0.018 Uiso 0.540(10) 1 calc PR E 9
C12S C 0.5389(4) 0.9661(4) 0.3890(5) 0.0190(15) Uiso 0.540(10) 1 d P E 9
C13S C 0.5323(4) 0.9521(4) 0.4760(5) 0.0199(14) Uiso 0.540(10) 1 d P E 9
H13S H 0.5662 0.9811 0.5024 0.024 Uiso 0.540(10) 1 calc PR E 9
C14S C 0.4771(5) 0.8962(5) 0.5273(5) 0.0239(16) Uiso 0.540(10) 1 d P E 9
C15S C 0.4292(5) 0.8539(6) 0.4844(6) 0.026(2) Uiso 0.540(10) 1 d P E 9
H15S H 0.3907 0.8165 0.5179 0.032 Uiso 0.540(10) 1 calc PR E 9
C16S C 0.3849(6) 0.8192(5) 0.3522(6) 0.0142(19) Uiso 0.540(10) 1 d P E 9
H16A H 0.3497 0.7817 0.3943 0.021 Uiso 0.540(10) 1 calc PR E 9
H16B H 0.4310 0.7839 0.3154 0.021 Uiso 0.540(10) 1 calc PR E 9
H16C H 0.3407 0.8626 0.3176 0.021 Uiso 0.540(10) 1 calc PR E 9
C17S C 0.5999(5) 1.0271(4) 0.3395(5) 0.0262(16) Uiso 0.540(10) 1 d P E 9
H17A H 0.5984 1.0308 0.2785 0.039 Uiso 0.540(10) 1 calc PR E 9
H17B H 0.6653 1.0053 0.3529 0.039 Uiso 0.540(10) 1 calc PR E 9
H17C H 0.5758 1.0849 0.3547 0.039 Uiso 0.540(10) 1 calc PR E 9
C18S C 0.4718(6) 0.8767(6) 0.6243(5) 0.039(2) Uiso 0.540(10) 1 d P E 9
H18C H 0.5080 0.9121 0.6430 0.058 Uiso 0.540(10) 1 calc PR E 9
H18D H 0.4985 0.8150 0.6429 0.058 Uiso 0.540(10) 1 calc PR E 9
H18E H 0.4055 0.8905 0.6490 0.058 Uiso 0.540(10) 1 calc PR E 9
C10T C 0.4372(7) 0.8643(7) 0.4119(8) 0.020(3) Uiso 0.460(10) 1 d P E 10
C11T C 0.4919(7) 0.9258(6) 0.3780(8) 0.034(3) Uiso 0.460(10) 1 d P E 10
H11T H 0.4971 0.9459 0.3184 0.041 Uiso 0.460(10) 1 calc PR E 10
C12T C 0.5373(6) 0.9581(6) 0.4250(8) 0.028(2) Uiso 0.460(10) 1 d P E 10
C13T C 0.5318(6) 0.9271(6) 0.5122(7) 0.029(2) Uiso 0.460(10) 1 d P E 10
H13T H 0.5631 0.9497 0.5470 0.035 Uiso 0.460(10) 1 calc PR E 10
C14T C 0.4794(7) 0.8615(7) 0.5495(7) 0.035(2) Uiso 0.460(10) 1 d P E 10
C15T C 0.4313(6) 0.8315(7) 0.5005(6) 0.023(2) Uiso 0.460(10) 1 d P E 10
H15T H 0.3943 0.7894 0.5251 0.027 Uiso 0.460(10) 1 calc PR E 10
C16T C 0.3862(11) 0.8273(9) 0.3637(10) 0.042(4) Uiso 0.460(10) 1 d P E 10
H16D H 0.3543 0.7846 0.4021 0.063 Uiso 0.460(10) 1 calc PR E 10
H16E H 0.4308 0.7987 0.3209 0.063 Uiso 0.460(10) 1 calc PR E 10
H16F H 0.3389 0.8736 0.3354 0.063 Uiso 0.460(10) 1 calc PR E 10
C17T C 0.5973(8) 1.0252(8) 0.3849(9) 0.053(3) Uiso 0.460(10) 1 d P E 10
H17D H 0.5921 1.0410 0.3238 0.079 Uiso 0.460(10) 1 calc PR E 10
H17E H 0.6637 1.0006 0.3938 0.079 Uiso 0.460(10) 1 calc PR E 10
H17F H 0.5745 1.0772 0.4112 0.079 Uiso 0.460(10) 1 calc PR E 10
C18T C 0.4798(9) 0.8260(9) 0.6430(8) 0.059(3) Uiso 0.460(10) 1 d P E 10
H18F H 0.5180 0.8553 0.6674 0.088 Uiso 0.460(10) 1 calc PR E 10
H18G H 0.5070 0.7634 0.6512 0.088 Uiso 0.460(10) 1 calc PR E 10
H18H H 0.4147 0.8361 0.6714 0.088 Uiso 0.460(10) 1 calc PR E 10
C19S C 0.0245(3) 0.3749(4) 0.6258(3) 0.0594(12) Uani 1 1 d . . .
C20S C 0.0071(4) 0.3140(4) 0.6959(5) 0.0754(17) Uani 1 1 d . . .
H20S H -0.0332 0.2764 0.6929 0.090 Uiso 1 1 calc R . .
C21S C 0.0473(5) 0.3046(4) 0.7735(5) 0.086(2) Uani 1 1 d . . .
C22S C 0.1105(5) 0.3566(4) 0.7719(5) 0.093(3) Uani 1 1 d . . .
H22S H 0.1393 0.3518 0.8217 0.112 Uiso 1 1 calc R . .
C23S C 0.1343(3) 0.4170(3) 0.6993(3) 0.0564(12) Uani 1 1 d . . .
C24S C 0.0877(3) 0.4277(4) 0.6299(3) 0.0593(12) Uani 1 1 d . . .
H24S H 0.0981 0.4721 0.5830 0.071 Uiso 1 1 calc R . .
C25S C -0.0257(4) 0.3893(5) 0.5492(3) 0.0726(16) Uani 1 1 d . . .
H25A H -0.0044 0.4356 0.5065 0.109 Uiso 1 1 calc R . .
H25B H -0.0942 0.4062 0.5651 0.109 Uiso 1 1 calc R . .
H25C H -0.0115 0.3355 0.5256 0.109 Uiso 1 1 calc R . .
C26S C 0.0230(6) 0.2401(6) 0.8505(6) 0.119(3) Uani 1 1 d . . .
H26A H -0.0227 0.2098 0.8381 0.178 Uiso 1 1 calc R . .
H26B H -0.0048 0.2707 0.8981 0.178 Uiso 1 1 calc R . .
H26C H 0.0807 0.1978 0.8656 0.178 Uiso 1 1 calc R . .
C27S C 0.2004(4) 0.4735(4) 0.7036(4) 0.0684(15) Uani 1 1 d . . .
H27A H 0.2258 0.4562 0.7585 0.103 Uiso 1 1 calc R . .
H27B H 0.1662 0.5343 0.6975 0.103 Uiso 1 1 calc R . .
H27C H 0.2527 0.4671 0.6576 0.103 Uiso 1 1 calc R . .
C28S C 0.5667(13) 0.1575(9) 0.6860(9) 0.079(2) Uiso 0.396(5) 1 d PD F 11
C29S C 0.5896(13) 0.1137(10) 0.7678(9) 0.085(3) Uiso 0.396(5) 1 d PD F 11
H29A H 0.6174 0.0534 0.7780 0.102 Uiso 0.396(5) 1 calc PR F 11
C30S C 0.5696(14) 0.1625(10) 0.8323(9) 0.090(3) Uiso 0.396(5) 1 d PD F 11
C31S C 0.5228(15) 0.2478(10) 0.8162(11) 0.092(3) Uiso 0.396(5) 1 d PD F 11
H31A H 0.5026 0.2724 0.8663 0.110 Uiso 0.396(5) 1 calc PR F 11
C32S C 0.4967(14) 0.3096(9) 0.7389(10) 0.080(2) Uiso 0.396(5) 1 d PD F 11
C33S C 0.519(2) 0.2489(10) 0.6780(12) 0.099(2) Uiso 0.396(5) 1 d PD F 11
H33A H 0.4978 0.2736 0.6239 0.119 Uiso 0.396(5) 1 calc PR F 11
C34S C 0.6188(15) 0.0913(12) 0.6249(12) 0.096(3) Uiso 0.396(5) 1 d PD F 11
H34A H 0.6107 0.1187 0.5659 0.144 Uiso 0.396(5) 1 calc PR F 11
H34B H 0.5916 0.0393 0.6393 0.144 Uiso 0.396(5) 1 calc PR F 11
H34C H 0.6865 0.0749 0.6317 0.144 Uiso 0.396(5) 1 calc PR F 11
C35S C 0.575(2) 0.1088(16) 0.9172(12) 0.143(5) Uiso 0.396(5) 1 d PD F 11
H35A H 0.5584 0.1465 0.9602 0.215 Uiso 0.396(5) 1 calc PR F 11
H35B H 0.6390 0.0739 0.9212 0.215 Uiso 0.396(5) 1 calc PR F 11
H35C H 0.5297 0.0702 0.9267 0.215 Uiso 0.396(5) 1 calc PR F 11
C36S C 0.4557(11) 0.4168(8) 0.7481(9) 0.0620(18) Uiso 0.396(5) 1 d PD F 11
H36A H 0.4500 0.4227 0.8079 0.093 Uiso 0.396(5) 1 calc PR F 11
H36B H 0.3934 0.4377 0.7274 0.093 Uiso 0.396(5) 1 calc PR F 11
H36C H 0.5001 0.4512 0.7143 0.093 Uiso 0.396(5) 1 calc PR F 11
C28T C 0.5245(9) 0.1639(7) 0.6690(6) 0.079(2) Uiso 0.604(5) 1 d PD F 12
C29T C 0.5235(9) 0.1060(7) 0.7445(6) 0.085(3) Uiso 0.604(5) 1 d PD F 12
H29T H 0.5279 0.0464 0.7428 0.102 Uiso 0.604(5) 1 calc PR F 12
C30T C 0.5161(9) 0.1313(7) 0.8256(7) 0.090(3) Uiso 0.604(5) 1 d PD F 12
C31T C 0.5008(10) 0.2169(7) 0.8272(7) 0.092(3) Uiso 0.604(5) 1 d PD F 12
H31T H 0.4868 0.2372 0.8799 0.110 Uiso 0.604(5) 1 calc PR F 12
C32T C 0.5057(10) 0.2761(7) 0.7501(7) 0.080(2) Uiso 0.604(5) 1 d PD F 12
C33T C 0.5184(10) 0.2506(6) 0.6720(6) 0.099(2) Uiso 0.604(5) 1 d PD F 12
H33T H 0.5230 0.2918 0.6211 0.119 Uiso 0.604(5) 1 calc PR F 12
C34T C 0.5349(10) 0.1381(6) 0.5826(6) 0.096(3) Uiso 0.604(5) 1 d PRD F 12
H34D H 0.5395 0.0753 0.5896 0.144 Uiso 0.604(5) 1 calc PR F 12
H34E H 0.5923 0.1533 0.5487 0.144 Uiso 0.604(5) 1 calc PR F 12
H34F H 0.4795 0.1689 0.5535 0.144 Uiso 0.604(5) 1 calc PR F 12
C35T C 0.4944(14) 0.0618(11) 0.8934(11) 0.143(5) Uiso 0.604(5) 1 d PD F 12
H35D H 0.5118 0.0066 0.8722 0.215 Uiso 0.604(5) 1 calc PR F 12
H35E H 0.4264 0.0740 0.9130 0.215 Uiso 0.604(5) 1 calc PR F 12
H35F H 0.5303 0.0580 0.9407 0.215 Uiso 0.604(5) 1 calc PR F 12
C36T C 0.4957(7) 0.3775(6) 0.7476(6) 0.0620(18) Uiso 0.604(5) 1 d PD F 12
H36D H 0.4866 0.3892 0.8057 0.093 Uiso 0.604(5) 1 calc PR F 12
H36E H 0.4411 0.4102 0.7183 0.093 Uiso 0.604(5) 1 calc PR F 12
H36F H 0.5534 0.3954 0.7171 0.093 Uiso 0.604(5) 1 calc PR F 12
C37S C 0.7818(6) 0.4816(5) 0.7782(5) 0.092(2) Uani 1 1 d . . .
C38S C 0.6860(7) 0.5242(7) 0.7640(6) 0.109(3) Uani 1 1 d . . .
H38S H 0.6342 0.5054 0.8003 0.131 Uiso 1 1 calc R . .
C39S C 0.6691(5) 0.5957(5) 0.6942(5) 0.0829(18) Uani 1 1 d . . .
C40S C 0.7429(5) 0.6228(5) 0.6467(4) 0.0782(17) Uani 1 1 d . . .
H40S H 0.7310 0.6715 0.6025 0.094 Uiso 1 1 calc R . .
C41S C 0.8360(5) 0.5841(4) 0.6581(4) 0.0744(16) Uani 1 1 d . . .
C42S C 0.8553(6) 0.5126(4) 0.7234(4) 0.0829(18) Uani 1 1 d . . .
H42S H 0.9192 0.4849 0.7307 0.099 Uiso 1 1 calc R . .
C43S C 0.8004(7) 0.4104(4) 0.8442(4) 0.102(3) Uani 1 1 d . . .
H43A H 0.7404 0.3982 0.8753 0.153 Uiso 1 1 calc R . .
H43B H 0.8375 0.4240 0.8831 0.153 Uiso 1 1 calc R . .
H43C H 0.8363 0.3593 0.8203 0.153 Uiso 1 1 calc R . .
C44S C 0.5667(5) 0.6450(6) 0.6918(5) 0.102(3) Uani 1 1 d . . .
H44A H 0.5250 0.6120 0.7318 0.152 Uiso 1 1 calc R . .
H44B H 0.5493 0.6529 0.6343 0.152 Uiso 1 1 calc R . .
H44C H 0.5599 0.7020 0.7077 0.152 Uiso 1 1 calc R . .
C45S C 0.9179(5) 0.6129(5) 0.5996(5) 0.088(2) Uani 1 1 d . . .
H45E H 0.9776 0.5767 0.6178 0.131 Uiso 1 1 calc R . .
H45F H 0.9161 0.6738 0.6014 0.131 Uiso 1 1 calc R . .
H45G H 0.9133 0.6069 0.5414 0.131 Uiso 1 1 calc R . .
C46S C 0.2385(3) 0.3376(3) 0.0159(3) 0.0451(10) Uani 1 1 d D . .
C47S C 0.2527(2) 0.3681(2) 0.0866(2) 0.0320(7) Uani 1 1 d D . .
H47S H 0.2892 0.4114 0.0790 0.038 Uiso 1 1 calc R . .
C48S C 0.2150(2) 0.3366(2) 0.1672(2) 0.0271(6) Uani 1 1 d D . .
C49S C 0.1601(2) 0.27458(19) 0.1783(2) 0.0266(6) Uani 1 1 d D . .
H49S H 0.1350 0.2521 0.2340 0.032 Uiso 1 1 calc R . .
C50S C 0.1412(2) 0.2449(2) 0.1095(2) 0.0308(7) Uani 1 1 d D . .
C51S C 0.1818(3) 0.2774(3) 0.0290(3) 0.0460(10) Uani 1 1 d D . .
H51S H 0.1700 0.2574 -0.0187 0.055 Uiso 1 1 calc R . .
C52S C 0.2831(6) 0.3742(5) -0.0709(3) 0.093(3) Uani 1 1 d D . .
H52A H 0.2678 0.3465 -0.1140 0.140 Uiso 1 1 calc R . .
H52B H 0.3521 0.3627 -0.0714 0.140 Uiso 1 1 calc R . .
H52C H 0.2584 0.4371 -0.0835 0.140 Uiso 1 1 calc R . .
C53S C 0.2322(4) 0.3701(3) 0.2423(3) 0.0471(10) Uani 1 1 d D . .
H53A H 0.2009 0.3408 0.2944 0.071 Uiso 1 1 calc R . .
H53B H 0.2066 0.4329 0.2356 0.071 Uiso 1 1 calc R . .
H53C H 0.3005 0.3585 0.2457 0.071 Uiso 1 1 calc R . .
C54S C 0.0807(3) 0.1780(2) 0.1215(3) 0.0388(8) Uani 1 1 d D . .
H54A H 0.0585 0.1631 0.1819 0.058 Uiso 1 1 calc R . .
H54B H 0.1182 0.1257 0.1007 0.058 Uiso 1 1 calc R . .
H54C H 0.0260 0.2020 0.0895 0.058 Uiso 1 1 calc R . .
C56S C 0.6466(4) 0.6845(4) 0.9175(5) 0.0768(17) Uani 1 1 d . . .
C57S C 0.5542(4) 0.7361(4) 0.9237(4) 0.0716(15) Uani 1 1 d . . .
H57S H 0.5088 0.7164 0.9676 0.086 Uiso 1 1 calc R . .
C58S C 0.5252(4) 0.8136(5) 0.8702(4) 0.0713(15) Uani 1 1 d . . .
C59S C 0.5969(5) 0.8430(5) 0.8051(4) 0.0802(18) Uani 1 1 d . . .
H59S H 0.5816 0.8976 0.7689 0.096 Uiso 1 1 calc R . .
C60S C 0.6860(4) 0.7928(4) 0.7954(3) 0.0660(14) Uani 1 1 d . . .
C61S C 0.7124(4) 0.7162(4) 0.8519(4) 0.0722(16) Uani 1 1 d . . .
H61S H 0.7760 0.6844 0.8462 0.087 Uiso 1 1 calc R . .
C62S C 0.6702(6) 0.6095(6) 0.9769(5) 0.107(3) Uani 1 1 d . . .
H62A H 0.6136 0.5995 1.0157 0.161 Uiso 1 1 calc R . .
H62B H 0.7183 0.6163 1.0094 0.161 Uiso 1 1 calc R . .
H62C H 0.6954 0.5598 0.9476 0.161 Uiso 1 1 calc R . .
C63S C 0.4365(6) 0.8707(6) 0.8764(5) 0.114(3) Uani 1 1 d . . .
H63A H 0.4359 0.9209 0.8303 0.171 Uiso 1 1 calc R . .
H63B H 0.4247 0.8905 0.9312 0.171 Uiso 1 1 calc R . .
H63C H 0.3869 0.8406 0.8720 0.171 Uiso 1 1 calc R . .
C64S C 0.7646(7) 0.8232(6) 0.7244(4) 0.111(3) Uani 1 1 d . . .
H64A H 0.8232 0.7784 0.7267 0.167 Uiso 1 1 calc R . .
H64B H 0.7767 0.8777 0.7339 0.167 Uiso 1 1 calc R . .
H64C H 0.7427 0.8322 0.6684 0.167 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01152(17) 0.01071(17) 0.02036(19) -0.00188(14) -0.00407(14) -0.00362(13)
Ni2 0.01170(17) 0.01094(17) 0.02039(19) -0.00212(14) -0.00393(14) -0.00414(13)
N1 0.0154(13) 0.0158(13) 0.0229(14) -0.0025(11) -0.0049(11) -0.0075(11)
N2 0.0132(13) 0.0126(12) 0.0202(14) -0.0006(10) -0.0030(10) -0.0038(10)
N3 0.0167(13) 0.0144(13) 0.0277(15) 0.0008(11) -0.0070(11) -0.0053(10)
N4 0.0158(13) 0.0133(12) 0.0226(14) -0.0038(10) -0.0054(10) -0.0039(10)
N5 0.0152(13) 0.0135(12) 0.0212(14) -0.0045(10) -0.0054(11) -0.0049(10)
N6 0.0162(14) 0.0114(13) 0.0299(16) -0.0020(11) -0.0070(12) -0.0028(10)
N7 0.0277(15) 0.0245(15) 0.0262(16) -0.0093(12) 0.0008(12) -0.0093(12)
N8 0.0195(14) 0.0176(13) 0.0232(15) -0.0016(11) -0.0049(11) -0.0113(11)
N9 0.0240(14) 0.0151(13) 0.0220(14) -0.0032(11) -0.0041(11) -0.0090(11)
N10 0.0281(16) 0.0196(14) 0.0299(16) -0.0126(12) 0.0000(13) 0.0001(12)
O1 0.0162(10) 0.0136(10) 0.0312(12) 0.0004(9) -0.0080(9) -0.0038(8)
O2 0.0328(13) 0.0123(10) 0.0364(14) 0.0003(9) -0.0161(11) -0.0067(9)
O3 0.0267(13) 0.0483(17) 0.0280(14) 0.0110(12) -0.0047(11) -0.0031(12)
O4 0.0282(13) 0.0295(13) 0.0226(12) 0.0036(10) -0.0020(10) -0.0032(10)
O5 0.0263(12) 0.0173(11) 0.0287(12) -0.0034(9) -0.0075(10) -0.0087(9)
O6 0.0250(12) 0.0152(10) 0.0314(12) -0.0031(9) -0.0109(10) -0.0070(9)
O7 0.0234(12) 0.0193(12) 0.0222(12) -0.0080(9) -0.0052(10) -0.0003(9)
O8 0.0419(18) 0.056(2) 0.0333(17) -0.0057(14) -0.0032(13) 0.0203(15)
O9 0.105(3) 0.089(3) 0.0345(18) -0.0331(19) -0.0076(19) 0.052(3)
O10 0.0148(11) 0.0164(11) 0.0278(13) -0.0055(9) 0.0008(9) -0.0034(9)
O11 0.0160(11) 0.0186(11) 0.0246(12) -0.0068(9) -0.0043(9) -0.0027(9)
O12 0.0412(16) 0.0327(14) 0.0200(13) -0.0031(11) -0.0055(11) -0.0156(12)
O13 0.0241(13) 0.0215(12) 0.0273(13) -0.0066(10) -0.0050(10) -0.0024(10)
O14 0.076(2) 0.068(2) 0.0408(18) -0.0391(17) -0.0077(16) 0.0159(18)
O15 0.0343(15) 0.0303(14) 0.0378(16) -0.0076(12) -0.0084(12) 0.0096(12)
O16 0.0152(11) 0.0163(11) 0.0265(13) -0.0011(9) -0.0055(9) -0.0041(9)
O17 0.0411(16) 0.0300(14) 0.0209(13) 0.0009(10) -0.0103(11) -0.0148(12)
O18 0.0207(12) 0.0142(11) 0.0246(12) -0.0020(9) -0.0002(9) -0.0067(9)
C1 0.0141(14) 0.0172(15) 0.0302(17) -0.0051(13) -0.0037(12) -0.0059(12)
C2 0.0212(17) 0.0162(15) 0.040(2) -0.0067(14) -0.0008(14) -0.0076(13)
C3 0.0166(16) 0.0212(16) 0.0234(17) -0.0026(13) -0.0029(12) -0.0094(13)
C4 0.0152(15) 0.0163(15) 0.0349(18) -0.0070(13) -0.0027(13) -0.0060(12)
C5 0.0162(15) 0.0146(14) 0.0372(19) -0.0068(13) -0.0030(13) -0.0062(12)
C6 0.0201(16) 0.0170(15) 0.0240(17) -0.0052(12) -0.0019(13) -0.0093(12)
C7 0.0204(16) 0.0237(16) 0.040(2) -0.0121(15) 0.0014(14) -0.0117(13)
C8 0.0232(16) 0.0234(16) 0.039(2) -0.0139(14) 0.0012(14) -0.0147(13)
C9 0.0164(14) 0.0181(14) 0.0248(16) -0.0009(12) -0.0063(12) -0.0087(12)
C10 0.0152(14) 0.0145(14) 0.0219(15) -0.0055(12) -0.0041(12) -0.0056(11)
C11 0.0166(15) 0.0186(15) 0.0209(15) -0.0052(12) -0.0023(12) -0.0060(12)
C12 0.0177(14) 0.0144(13) 0.0211(15) -0.0046(11) -0.0015(12) -0.0074(11)
C13 0.0146(14) 0.0178(14) 0.0228(15) -0.0035(11) -0.0053(11) -0.0073(11)
C14 0.0159(14) 0.0113(13) 0.0208(15) -0.0015(11) -0.0015(11) -0.0033(11)
C15 0.0114(13) 0.0173(14) 0.0183(14) -0.0042(11) 0.0006(11) -0.0069(11)
C16 0.0145(13) 0.0160(14) 0.0224(15) -0.0045(11) -0.0044(11) -0.0041(11)
C17 0.0161(14) 0.0125(13) 0.0230(15) -0.0037(11) -0.0054(11) -0.0033(11)
C18 0.0182(13) 0.0208(14) 0.0277(15) -0.0001(12) -0.0090(11) -0.0023(11)
C19 0.0234(14) 0.0201(14) 0.0335(16) 0.0032(12) -0.0105(12) -0.0025(11)
C20 0.0325(17) 0.0195(14) 0.0397(18) -0.0039(13) -0.0069(14) -0.0011(12)
C24 0.0156(14) 0.0135(13) 0.0184(14) -0.0051(11) -0.0023(11) -0.0059(11)
C25 0.0146(13) 0.0174(13) 0.0267(15) -0.0027(11) -0.0003(11) -0.0061(11)
C26 0.0166(15) 0.0191(15) 0.0313(18) -0.0044(13) -0.0018(13) -0.0106(12)
C27 0.0138(14) 0.0150(14) 0.0288(17) -0.0091(12) -0.0015(12) -0.0047(11)
C28 0.0233(15) 0.0198(14) 0.0284(16) -0.0033(12) -0.0087(12) -0.0016(12)
C29 0.0264(16) 0.0191(14) 0.0250(16) -0.0019(12) -0.0080(12) -0.0049(12)
C30 0.0167(14) 0.0204(15) 0.0199(15) 0.0010(12) -0.0039(11) -0.0012(12)
C31 0.0211(14) 0.0195(14) 0.0269(15) -0.0057(11) -0.0058(12) -0.0017(11)
C32 0.0173(14) 0.0213(14) 0.0278(15) -0.0020(11) -0.0051(11) -0.0044(11)
C33 0.0214(15) 0.0206(16) 0.0236(16) 0.0003(13) -0.0039(12) -0.0003(12)
C34 0.0238(16) 0.0266(17) 0.0176(16) -0.0006(13) -0.0064(12) 0.0025(13)
C35 0.0261(17) 0.0247(17) 0.0191(16) -0.0050(13) -0.0053(13) 0.0053(13)
C36 0.0203(16) 0.0204(15) 0.0238(17) 0.0005(13) -0.0051(12) 0.0020(12)
C37 0.0293(17) 0.0226(16) 0.0179(15) -0.0050(12) -0.0021(12) 0.0030(13)
C38 0.0275(17) 0.0248(16) 0.0218(16) -0.0037(13) -0.0046(13) 0.0038(13)
C39 0.0218(15) 0.0228(16) 0.0165(15) -0.0010(12) -0.0048(12) 0.0036(12)
C40 0.0263(17) 0.0288(17) 0.0169(15) 0.0002(13) -0.0049(13) 0.0009(14)
C41 0.0215(16) 0.0325(19) 0.0240(17) -0.0059(14) -0.0032(13) 0.0064(14)
C42 0.0248(16) 0.0230(16) 0.0190(15) -0.0042(12) -0.0064(12) 0.0042(12)
C43 0.0206(15) 0.0258(17) 0.0188(16) -0.0014(13) -0.0029(12) 0.0014(13)
C44 0.0229(16) 0.0249(16) 0.0170(15) -0.0007(13) -0.0026(12) 0.0030(13)
C48 0.050(2) 0.039(2) 0.033(2) 0.0015(17) -0.0079(18) -0.0162(18)
C49 0.058(3) 0.037(2) 0.044(2) -0.0096(18) 0.000(2) -0.007(2)
C50 0.089(4) 0.047(3) 0.060(3) -0.014(2) 0.001(3) -0.025(3)
C51 0.0232(16) 0.0238(16) 0.0183(15) -0.0043(12) -0.0041(12) 0.0054(12)
C52 0.035(2) 0.036(2) 0.0182(16) -0.0011(14) -0.0091(14) 0.0089(16)
C53 0.0351(19) 0.0304(19) 0.0214(17) -0.0092(14) -0.0053(14) 0.0153(15)
C54 0.0264(17) 0.0242(16) 0.0198(16) -0.0015(13) -0.0107(13) 0.0093(13)
C55 0.040(2) 0.036(2) 0.0157(16) -0.0028(14) -0.0067(14) 0.0151(17)
C56 0.0317(19) 0.037(2) 0.0227(18) -0.0031(15) -0.0035(14) 0.0153(16)
C57 0.0231(16) 0.0204(16) 0.0276(17) -0.0051(13) -0.0065(13) 0.0045(13)
C58 0.057(3) 0.066(3) 0.0243(19) -0.013(2) -0.0164(19) 0.040(2)
C59 0.050(3) 0.049(2) 0.0276(19) -0.0162(17) -0.0159(17) 0.030(2)
C60 0.0241(15) 0.0215(14) 0.0205(14) -0.0017(11) -0.0065(12) 0.0005(12)
C61 0.0262(16) 0.0200(14) 0.0271(16) -0.0052(12) -0.0073(12) 0.0034(12)
C62 0.0142(13) 0.0181(14) 0.0254(15) -0.0054(11) 0.0007(11) -0.0070(11)
C63 0.0190(14) 0.0143(13) 0.0218(14) -0.0059(11) -0.0020(11) -0.0038(11)
C64 0.0155(14) 0.0115(13) 0.0212(16) -0.0038(12) -0.0065(12) -0.0048(11)
C65 0.0134(13) 0.0158(13) 0.0291(16) -0.0069(12) -0.0014(11) -0.0042(11)
C66 0.0155(13) 0.0141(13) 0.0252(15) -0.0057(11) -0.0017(11) -0.0041(11)
C67 0.0177(14) 0.0109(13) 0.0246(16) -0.0052(11) -0.0046(12) -0.0048(11)
C68 0.0107(13) 0.0154(14) 0.0288(17) -0.0074(12) -0.0010(12) -0.0022(11)
C69 0.0185(15) 0.0138(14) 0.0245(16) -0.0050(12) -0.0005(12) -0.0035(12)
C70 0.0165(14) 0.0165(14) 0.0218(15) -0.0017(11) -0.0030(11) -0.0069(11)
C71 0.0140(13) 0.0201(14) 0.0351(18) -0.0128(13) -0.0040(12) -0.0043(11)
C72 0.0152(13) 0.0188(14) 0.0363(18) -0.0113(13) -0.0028(12) -0.0053(11)
C73 0.0173(14) 0.0163(14) 0.0210(15) -0.0063(11) -0.0023(12) -0.0062(11)
C74 0.0159(14) 0.0201(15) 0.0189(14) -0.0045(11) -0.0034(11) -0.0093(11)
C75 0.0200(15) 0.0153(14) 0.0171(14) -0.0015(11) 0.0004(11) -0.0073(11)
C76 0.0170(14) 0.0177(14) 0.0217(15) -0.0056(12) -0.0025(11) -0.0089(12)
C77 0.0165(14) 0.0175(14) 0.0233(15) -0.0029(12) -0.0048(11) -0.0059(11)
C78 0.0161(14) 0.0188(14) 0.0215(15) -0.0045(12) -0.0032(11) -0.0081(11)
C82 0.0253(15) 0.0192(14) 0.0438(19) -0.0059(13) -0.0186(14) -0.0014(12)
C83 0.080(3) 0.0290(18) 0.0310(19) -0.0071(15) -0.0227(19) 0.0100(19)
C84 0.077(4) 0.055(3) 0.045(3) 0.009(2) 0.020(2) 0.018(3)
C85 0.0188(15) 0.0169(14) 0.0200(15) -0.0041(12) -0.0037(12) -0.0086(12)
C86 0.0163(15) 0.0210(16) 0.0246(16) -0.0016(13) -0.0027(12) -0.0084(12)
C87 0.0202(16) 0.0131(14) 0.0270(17) -0.0041(12) -0.0070(13) -0.0053(12)
C88 0.0164(15) 0.0140(14) 0.0296(18) -0.0018(12) -0.0076(13) -0.0063(12)
C89 0.0159(15) 0.0192(15) 0.0333(18) -0.0090(13) 0.0013(13) -0.0078(12)
C90 0.0193(15) 0.0170(14) 0.0348(18) -0.0116(13) -0.0005(13) -0.0051(12)
C91 0.0168(15) 0.0133(14) 0.0291(18) -0.0031(13) -0.0074(13) -0.0066(12)
C92 0.0132(15) 0.0179(16) 0.047(2) -0.0032(14) -0.0043(14) -0.0059(12)
C93 0.0189(16) 0.0128(14) 0.045(2) -0.0042(14) -0.0074(15) -0.0023(12)
C94 0.0158(15) 0.0124(14) 0.048(2) -0.0090(14) -0.0022(14) -0.0041(12)
C95 0.0224(15) 0.0207(15) 0.0277(16) -0.0105(12) 0.0014(12) -0.0114(12)
C96 0.0179(14) 0.0217(15) 0.0289(16) -0.0078(12) 0.0034(12) -0.0105(12)
C97 0.0134(14) 0.0144(14) 0.0264(17) -0.0001(12) -0.0021(12) -0.0056(12)
C98 0.0153(13) 0.0214(14) 0.0237(15) -0.0076(11) -0.0040(11) -0.0071(11)
C99 0.0154(13) 0.0195(14) 0.0243(15) -0.0067(11) -0.0014(11) -0.0061(11)
C100 0.0157(14) 0.0169(14) 0.0222(15) 0.0002(12) -0.0031(12) -0.0082(11)
C101 0.0189(14) 0.0150(13) 0.0278(16) -0.0069(11) -0.0012(11) -0.0055(11)
C102 0.0142(15) 0.0134(15) 0.050(2) -0.0060(14) -0.0043(15) -0.0029(12)
C80A 0.044(3) 0.026(2) 0.026(2) -0.0052(17) -0.0069(18) -0.0066(19)
C81A 0.031(3) 0.030(2) 0.032(2) -0.0003(18) 0.000(2) -0.013(2)
C79A 0.035(3) 0.021(3) 0.028(3) -0.003(2) -0.019(2) -0.008(2)
C80B 0.056(17) 0.039(13) 0.068(18) 0.004(12) -0.012(13) -0.017(11)
C81B 0.06(2) 0.20(5) 0.09(3) -0.03(3) 0.02(2) -0.10(3)
C79B 0.035(3) 0.021(3) 0.028(3) -0.003(2) -0.019(2) -0.008(2)
C45A 0.035(4) 0.049(5) 0.022(4) 0.008(3) -0.004(3) -0.014(3)
C46A 0.068(5) 0.037(4) 0.037(4) 0.001(3) -0.002(3) -0.012(3)
C47A 0.083(7) 0.071(6) 0.048(5) 0.003(4) 0.003(4) -0.023(5)
C45B 0.035(4) 0.049(5) 0.022(4) 0.008(3) -0.004(3) -0.014(3)
C46B 0.136(16) 0.088(11) 0.057(8) 0.020(8) -0.043(9) -0.079(12)
C47B 0.54(10) 0.53(9) 0.12(3) 0.03(4) -0.05(4) -0.50(9)
C22A 0.042(4) 0.030(3) 0.028(3) 0.007(2) -0.013(2) -0.019(3)
C23A 0.067(6) 0.073(6) 0.046(5) -0.015(4) 0.016(4) -0.041(5)
C21A 0.026(5) 0.015(4) 0.028(5) 0.005(3) -0.013(4) -0.005(5)
C22B 0.073(11) 0.030(6) 0.044(8) 0.010(6) -0.024(7) -0.026(7)
C23B 0.032(6) 0.042(7) 0.059(8) 0.009(6) 0.002(5) -0.023(5)
C21B 0.036(16) 0.028(12) 0.049(14) -0.012(10) -0.010(9) -0.013(9)
C19S 0.042(2) 0.076(3) 0.061(3) -0.022(3) 0.001(2) -0.011(2)
C20S 0.052(3) 0.064(3) 0.111(5) 0.003(3) -0.025(3) -0.020(3)
C21S 0.066(4) 0.078(4) 0.111(5) 0.024(4) -0.043(4) -0.024(3)
C22S 0.066(4) 0.086(4) 0.124(6) 0.044(4) -0.051(4) -0.035(3)
C23S 0.041(2) 0.056(3) 0.069(3) -0.002(2) -0.007(2) -0.009(2)
C24S 0.044(2) 0.088(4) 0.050(3) -0.015(2) 0.002(2) -0.026(2)
C25S 0.064(3) 0.113(5) 0.050(3) -0.019(3) -0.002(2) -0.035(3)
C26S 0.101(6) 0.114(6) 0.136(7) 0.063(5) -0.067(5) -0.050(5)
C27S 0.070(3) 0.076(4) 0.063(3) 0.004(3) -0.014(3) -0.033(3)
C37S 0.088(5) 0.084(5) 0.101(5) -0.019(4) 0.022(4) -0.031(4)
C38S 0.123(7) 0.133(7) 0.081(5) -0.042(5) 0.009(5) -0.042(6)
C39S 0.075(4) 0.080(4) 0.098(5) 0.001(4) -0.007(4) -0.039(3)
C40S 0.076(4) 0.090(4) 0.057(3) 0.008(3) -0.013(3) -0.008(3)
C41S 0.080(4) 0.078(4) 0.064(3) -0.002(3) -0.014(3) -0.020(3)
C42S 0.103(5) 0.077(4) 0.067(4) -0.004(3) -0.013(3) -0.020(4)
C43S 0.193(9) 0.056(3) 0.045(3) 0.001(3) 0.014(4) -0.032(4)
C44S 0.078(5) 0.159(8) 0.080(5) -0.032(5) 0.001(4) -0.044(5)
C45S 0.077(4) 0.093(5) 0.086(5) 0.005(4) -0.010(3) -0.023(4)
C46S 0.055(3) 0.052(2) 0.035(2) -0.0104(18) 0.0024(17) -0.029(2)
C47S 0.0259(16) 0.0286(16) 0.0416(19) -0.0019(14) -0.0047(13) -0.0089(13)
C48S 0.0245(15) 0.0205(14) 0.0357(17) -0.0053(12) -0.0112(12) 0.0021(11)
C49S 0.0245(15) 0.0203(14) 0.0304(16) -0.0024(12) -0.0005(12) 0.0008(11)
C50S 0.0238(15) 0.0301(16) 0.0403(18) -0.0123(14) -0.0003(13) -0.0060(13)
C51S 0.053(2) 0.059(3) 0.036(2) -0.0174(18) -0.0018(17) -0.025(2)
C52S 0.135(6) 0.131(6) 0.042(3) -0.017(3) 0.015(3) -0.097(5)
C53S 0.068(3) 0.0342(19) 0.046(2) -0.0051(17) -0.024(2) -0.0140(19)
C54S 0.0302(18) 0.0318(18) 0.056(2) -0.0140(16) -0.0001(16) -0.0078(14)
C56S 0.056(3) 0.080(4) 0.106(5) -0.031(4) -0.024(3) -0.017(3)
C57S 0.059(3) 0.092(4) 0.068(3) -0.012(3) -0.011(3) -0.022(3)
C58S 0.063(3) 0.105(5) 0.051(3) -0.019(3) -0.014(2) -0.017(3)
C59S 0.092(5) 0.088(4) 0.062(3) -0.017(3) -0.031(3) -0.005(4)
C60S 0.075(4) 0.089(4) 0.047(3) -0.025(3) -0.005(2) -0.032(3)
C61S 0.064(3) 0.085(4) 0.066(3) -0.036(3) -0.017(3) 0.014(3)
C62S 0.095(6) 0.138(7) 0.080(5) -0.004(5) -0.014(4) -0.015(5)
C63S 0.107(6) 0.151(8) 0.058(4) -0.021(4) -0.012(4) 0.029(6)
C64S 0.159(8) 0.121(6) 0.050(4) -0.029(4) -0.013(4) -0.010(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O13 2.028(3) . ?
Ni1 N4 2.067(3) . ?
Ni1 N6 2.079(3) . ?
Ni1 N5 2.090(3) . ?
Ni1 O18 2.119(3) . ?
Ni1 O16 2.178(2) . ?
Ni2 O7 2.036(3) . ?
Ni2 N3 2.072(3) . ?
Ni2 N1 2.078(3) . ?
Ni2 N2 2.105(3) . ?
Ni2 O10 2.120(3) . ?
Ni2 O11 2.163(2) . ?
N1 C1 1.335(4) . ?
N1 C5 1.339(4) . ?
N2 C95 1.344(4) . ?
N2 C99 1.350(4) . ?
N3 C28 1.338(5) . ?
N3 C32 1.348(4) . ?
N4 C59 1.331(5) . ?
N4 C60 1.342(4) . ?
N5 C66 1.340(4) . ?
N5 C62 1.348(4) . ?
N6 C102 1.347(4) . ?
N6 C93 1.351(4) 1_445 ?
N7 O9 1.212(5) . ?
N7 O8 1.213(4) . ?
N7 O7 1.297(4) . ?
N8 O12 1.223(4) . ?
N8 O11 1.256(4) . ?
N8 O10 1.292(4) . ?
N9 O17 1.227(4) . ?
N9 O16 1.273(4) . ?
N9 O18 1.280(4) . ?
N10 O15 1.209(4) . ?
N10 O14 1.228(4) . ?
N10 O13 1.292(4) . ?
O1 C14 1.365(4) . ?
O1 C18 1.443(3) . ?
O2 C17 1.362(4) . ?
O2 C21B 1.42(4) . ?
O2 C21A 1.45(2) . ?
O3 C40 1.369(4) . ?
O3 C45A 1.371(9) . ?
O3 C45B 1.462(12) . ?
O4 C43 1.389(4) . ?
O4 C48 1.427(5) . ?
O5 C75 1.388(4) . ?
O5 C79A 1.417(8) . ?
O5 C79B 1.63(4) . ?
O6 C78 1.378(4) . ?
O6 C82 1.444(4) . ?
C1 C2 1.389(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.396(5) . ?
C3 C6 1.473(5) . ?
C4 C5 1.381(5) . ?
C6 C7 1.396(5) . ?
C6 C11 1.397(5) . ?
C7 C8 1.404(5) . ?
C8 C9 1.386(5) . ?
C9 C10 1.392(5) . ?
C9 C12 1.488(4) . ?
C10 C11 1.401(5) . ?
C12 C17 1.401(4) . ?
C12 C13 1.402(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.402(4) . ?
C15 C24 1.481(4) . ?
C16 C17 1.395(4) . ?
C18 C19 1.512(4) . ?
C19 C20 1.525(5) . ?
C24 C25 1.397(4) . ?
C24 C27 1.398(4) . ?
C25 C101 1.386(4) 1_665 ?
C26 C100 1.394(5) 1_665 ?
C26 C27 1.402(4) . ?
C28 C29 1.384(5) . ?
C29 C30 1.399(5) . ?
C30 C31 1.398(4) . ?
C30 C33 1.477(5) . ?
C31 C32 1.375(4) . ?
C33 C34 1.393(5) . ?
C33 C38 1.395(5) . ?
C34 C35 1.385(5) . ?
C35 C36 1.393(5) . ?
C36 C37 1.410(5) . ?
C36 C39 1.489(4) . ?
C37 C38 1.390(5) . ?
C39 C44 1.397(5) . ?
C39 C40 1.399(5) . ?
C40 C41 1.393(5) . ?
C41 C42 1.403(5) . ?
C42 C43 1.401(5) . ?
C42 C51 1.491(5) . ?
C43 C44 1.386(5) . ?
C48 C49 1.518(6) . ?
C49 C50 1.513(7) . ?
C51 C52 1.376(5) . ?
C51 C56 1.394(5) . ?
C52 C53 1.386(5) . ?
C53 C54 1.406(5) . ?
C54 C55 1.386(5) . ?
C54 C57 1.489(5) . ?
C55 C56 1.393(5) . ?
C57 C61 1.376(5) . ?
C57 C58 1.384(5) . ?
C58 C59 1.395(5) . ?
C60 C61 1.384(4) . ?
C62 C63 1.370(4) . ?
C63 C64 1.398(5) . ?
C64 C65 1.413(4) . ?
C64 C67 1.481(4) . ?
C65 C66 1.389(4) . ?
C67 C72 1.398(4) . ?
C67 C68 1.408(4) . ?
C68 C69 1.375(5) . ?
C69 C70 1.405(5) . ?
C70 C71 1.392(4) . ?
C70 C73 1.500(4) . ?
C71 C72 1.393(4) . ?
C73 C74 1.388(4) . ?
C73 C78 1.412(4) . ?
C74 C75 1.392(4) . ?
C75 C76 1.398(5) . ?
C76 C77 1.392(4) . ?
C76 C85 1.483(4) . ?
C77 C78 1.395(5) . ?
C82 C83 1.489(6) . ?
C83 C84 1.550(8) . ?
C85 C86 1.394(5) . ?
C85 C90 1.403(5) . ?
C86 C87 1.381(5) . ?
C87 C88 1.400(5) . ?
C88 C89 1.404(5) . ?
C88 C91 1.496(4) . ?
C89 C90 1.381(5) . ?
C91 C92 1.389(5) . ?
C91 C94 1.399(5) . ?
C92 C93 1.378(5) . ?
C93 N6 1.351(5) 1_665 ?
C94 C102 1.388(5) 1_665 ?
C95 C96 1.387(5) . ?
C96 C97 1.380(5) . ?
C97 C98 1.401(5) . ?
C97 C100 1.479(5) . ?
C98 C99 1.389(4) . ?
C100 C26 1.394(5) 1_445 ?
C100 C101 1.409(4) . ?
C101 C25 1.386(4) 1_445 ?
C102 C94 1.388(5) 1_445 ?
C80A C81A 1.517(7) . ?
C80A C79A 1.536(12) . ?
C80B C81B 1.40(4) . ?
C80B C79B 1.43(5) . ?
C45A C46A 1.489(12) . ?
C46A C47A 1.463(14) . ?
C45B C46B 1.552(18) . ?
C46B C47B 1.39(4) . ?
C22A C21A 1.50(3) . ?
C22A C23A 1.566(12) . ?
C22B C23B 1.476(17) . ?
C22B C21B 1.60(5) . ?
C1S C2S 1.31(2) . ?
C1S C6S 1.34(2) . ?
C1S C7S 1.510(19) . ?
C2S C3S 1.27(3) . ?
C3S C4S 1.49(2) . ?
C3S C8S 1.66(2) . ?
C4S C5S 1.47(2) . ?
C5S C6S 1.29(2) . ?
C5S C9S 1.56(2) . ?
C1T C6T 1.381(10) . ?
C1T C2T 1.389(10) . ?
C1T C7T 1.567(10) . ?
C2T C3T 1.393(9) . ?
C3T C4T 1.377(9) . ?
C3T C8T 1.505(10) . ?
C4T C5T 1.432(9) . ?
C5T C6T 1.381(9) . ?
C5T C9T 1.508(9) . ?
C10S C15S 1.402(13) . ?
C10S C11S 1.424(12) . ?
C10S C16S 1.471(13) . ?
C11S C12S 1.372(9) . ?
C12S C13S 1.373(9) . ?
C12S C17S 1.504(9) . ?
C13S C14S 1.405(10) . ?
C14S C15S 1.417(10) . ?
C14S C18S 1.530(11) . ?
C10T C11T 1.388(15) . ?
C10T C15T 1.420(15) . ?
C10T C16T 1.451(17) . ?
C11T C12T 1.333(15) . ?
C12T C13T 1.395(14) . ?
C12T C17T 1.528(15) . ?
C13T C14T 1.427(13) . ?
C14T C15T 1.361(13) . ?
C14T C18T 1.507(16) . ?
C19S C20S 1.372(8) . ?
C19S C24S 1.411(7) . ?
C19S C25S 1.492(8) . ?
C20S C21S 1.436(9) . ?
C21S C22S 1.380(8) . ?
C21S C26S 1.504(9) . ?
C22S C23S 1.416(8) . ?
C23S C24S 1.366(7) . ?
C23S C27S 1.492(7) . ?
C28S C29S 1.419(13) . ?
C28S C33S 1.461(14) . ?
C28S C34S 1.581(14) . ?
C29S C30S 1.385(13) . ?
C30S C31S 1.372(15) . ?
C30S C35S 1.469(16) . ?
C31S C32S 1.472(14) . ?
C32S C33S 1.474(13) . ?
C32S C36S 1.715(14) . ?
C28T C29T 1.378(11) . ?
C28T C33T 1.386(11) . ?
C28T C34T 1.515(11) . ?
C29T C30T 1.433(12) . ?
C30T C31T 1.346(12) . ?
C30T C35T 1.452(14) . ?
C31T C32T 1.410(11) . ?
C32T C33T 1.379(10) . ?
C32T C36T 1.595(11) . ?
C37S C42S 1.400(10) . ?
C37S C43S 1.405(10) . ?
C37S C38S 1.438(13) . ?
C38S C39S 1.444(12) . ?
C39S C40S 1.329(9) . ?
C39S C44S 1.523(11) . ?
C40S C41S 1.381(9) . ?
C41S C42S 1.401(9) . ?
C41S C45S 1.505(9) . ?
C46S C51S 1.381(5) . ?
C46S C47S 1.396(5) . ?
C46S C52S 1.516(6) . ?
C47S C48S 1.377(5) . ?
C48S C49S 1.389(4) . ?
C48S C53S 1.504(5) . ?
C49S C50S 1.388(5) . ?
C50S C51S 1.394(5) . ?
C50S C54S 1.512(5) . ?
C56S C62S 1.391(11) . ?
C56S C57S 1.409(9) . ?
C56S C61S 1.413(10) . ?
C57S C58S 1.381(9) . ?
C58S C63S 1.404(9) . ?
C58S C59S 1.452(9) . ?
C59S C60S 1.365(9) . ?
C60S C61S 1.390(9) . ?
C60S C64S 1.579(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Ni1 N4 91.38(11) . . ?
O13 Ni1 N6 90.07(12) . . ?
N4 Ni1 N6 91.98(11) . . ?
O13 Ni1 N5 93.73(11) . . ?
N4 Ni1 N5 90.71(11) . . ?
N6 Ni1 N5 175.29(12) . . ?
O13 Ni1 O18 170.26(9) . . ?
N4 Ni1 O18 97.77(10) . . ?
N6 Ni1 O18 86.32(11) . . ?
N5 Ni1 O18 89.48(10) . . ?
O13 Ni1 O16 110.38(10) . . ?
N4 Ni1 O16 158.23(10) . . ?
N6 Ni1 O16 87.54(10) . . ?
N5 Ni1 O16 88.53(10) . . ?
O18 Ni1 O16 60.47(9) . . ?
O7 Ni2 N3 88.38(11) . . ?
O7 Ni2 N1 92.24(11) . . ?
N3 Ni2 N1 91.43(11) . . ?
O7 Ni2 N2 92.64(11) . . ?
N3 Ni2 N2 91.29(11) . . ?
N1 Ni2 N2 174.47(12) . . ?
O7 Ni2 O10 170.79(10) . . ?
N3 Ni2 O10 100.49(11) . . ?
N1 Ni2 O10 85.15(10) . . ?
N2 Ni2 O10 89.62(10) . . ?
O7 Ni2 O11 110.77(10) . . ?
N3 Ni2 O11 160.82(10) . . ?
N1 Ni2 O11 87.11(10) . . ?
N2 Ni2 O11 88.74(10) . . ?
O10 Ni2 O11 60.33(9) . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Ni2 120.2(2) . . ?
C5 N1 Ni2 122.7(2) . . ?
C95 N2 C99 116.2(3) . . ?
C95 N2 Ni2 124.9(2) . . ?
C99 N2 Ni2 118.7(2) . . ?
C28 N3 C32 116.9(3) . . ?
C28 N3 Ni2 123.1(2) . . ?
C32 N3 Ni2 120.0(2) . . ?
C59 N4 C60 116.5(3) . . ?
C59 N4 Ni1 121.4(2) . . ?
C60 N4 Ni1 122.1(2) . . ?
C66 N5 C62 117.0(3) . . ?
C66 N5 Ni1 124.8(2) . . ?
C62 N5 Ni1 118.3(2) . . ?
C102 N6 C93 116.7(3) . 1_445 ?
C102 N6 Ni1 120.5(2) . . ?
C93 N6 Ni1 122.8(2) 1_445 . ?
O9 N7 O8 121.6(4) . . ?
O9 N7 O7 118.7(3) . . ?
O8 N7 O7 119.5(3) . . ?
O12 N8 O11 124.0(3) . . ?
O12 N8 O10 120.7(3) . . ?
O11 N8 O10 115.3(3) . . ?
O17 N9 O16 122.5(3) . . ?
O17 N9 O18 121.5(3) . . ?
O16 N9 O18 116.0(3) . . ?
O15 N10 O14 122.7(3) . . ?
O15 N10 O13 120.1(3) . . ?
O14 N10 O13 117.1(3) . . ?
C14 O1 C18 117.2(2) . . ?
C17 O2 C21B 120(2) . . ?
C17 O2 C21A 116.9(10) . . ?
C21B O2 C21A 10(3) . . ?
C40 O3 C45A 116.7(4) . . ?
C40 O3 C45B 124.0(5) . . ?
C45A O3 C45B 28.3(5) . . ?
C43 O4 C48 114.9(3) . . ?
C75 O5 C79A 118.4(4) . . ?
C75 O5 C79B 109.6(15) . . ?
C79A O5 C79B 9.6(16) . . ?
C78 O6 C82 117.2(2) . . ?
N7 O7 Ni2 121.2(2) . . ?
N8 O10 Ni2 92.65(19) . . ?
N8 O11 Ni2 91.68(18) . . ?
N10 O13 Ni1 121.7(2) . . ?
N9 O16 Ni1 90.53(18) . . ?
N9 O18 Ni1 93.04(19) . . ?
N1 C1 C2 123.1(3) . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 C6 122.2(3) . . ?
C2 C3 C6 122.1(3) . . ?
C5 C4 C3 120.4(3) . . ?
N1 C5 C4 123.4(3) . . ?
C7 C6 C11 118.5(3) . . ?
C7 C6 C3 120.0(3) . . ?
C11 C6 C3 121.6(3) . . ?
C6 C7 C8 120.3(3) . . ?
C9 C8 C7 121.0(3) . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 C12 119.3(3) . . ?
C10 C9 C12 121.9(3) . . ?
C9 C10 C11 120.6(3) . . ?
C6 C11 C10 120.8(3) . . ?
C17 C12 C13 119.3(3) . . ?
C17 C12 C9 121.5(3) . . ?
C13 C12 C9 119.0(3) . . ?
C14 C13 C12 120.9(3) . . ?
O1 C14 C13 123.6(3) . . ?
O1 C14 C15 116.4(3) . . ?
C13 C14 C15 120.0(3) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C24 119.2(3) . . ?
C14 C15 C24 122.3(3) . . ?
C17 C16 C15 121.7(3) . . ?
O2 C17 C16 122.9(3) . . ?
O2 C17 C12 117.6(3) . . ?
C16 C17 C12 119.4(3) . . ?
O1 C18 C19 106.9(2) . . ?
C18 C19 C20 114.8(3) . . ?
C25 C24 C27 118.4(3) . . ?
C25 C24 C15 121.0(3) . . ?
C27 C24 C15 120.5(3) . . ?
C101 C25 C24 121.4(3) 1_665 . ?
C100 C26 C27 120.7(3) 1_665 . ?
C24 C27 C26 120.5(3) . . ?
N3 C28 C29 123.6(3) . . ?
C28 C29 C30 119.8(3) . . ?
C31 C30 C29 116.2(3) . . ?
C31 C30 C33 121.5(3) . . ?
C29 C30 C33 122.3(3) . . ?
C32 C31 C30 120.4(3) . . ?
N3 C32 C31 123.1(3) . . ?
C34 C33 C38 118.2(3) . . ?
C34 C33 C30 119.8(3) . . ?
C38 C33 C30 122.0(3) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 C36 120.7(3) . . ?
C35 C36 C37 118.3(3) . . ?
C35 C36 C39 122.1(3) . . ?
C37 C36 C39 119.6(3) . . ?
C38 C37 C36 120.5(3) . . ?
C37 C38 C33 120.9(3) . . ?
C44 C39 C40 118.0(3) . . ?
C44 C39 C36 119.3(3) . . ?
C40 C39 C36 122.7(3) . . ?
O3 C40 C41 121.2(3) . . ?
O3 C40 C39 118.6(3) . . ?
C41 C40 C39 120.2(3) . . ?
C40 C41 C42 121.7(3) . . ?
C43 C42 C41 117.9(3) . . ?
C43 C42 C51 122.6(3) . . ?
C41 C42 C51 119.5(3) . . ?
C44 C43 O4 119.3(3) . . ?
C44 C43 C42 120.2(3) . . ?
O4 C43 C42 120.3(3) . . ?
C43 C44 C39 122.0(3) . . ?
O4 C48 C49 112.3(4) . . ?
C50 C49 C48 110.5(4) . . ?
C52 C51 C56 118.4(3) . . ?
C52 C51 C42 121.0(3) . . ?
C56 C51 C42 120.6(3) . . ?
C51 C52 C53 121.8(3) . . ?
C52 C53 C54 120.0(3) . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 C57 120.8(3) . . ?
C53 C54 C57 120.9(3) . . ?
C54 C55 C56 120.9(3) . . ?
C55 C56 C51 120.6(4) . . ?
C61 C57 C58 116.1(3) . . ?
C61 C57 C54 122.1(3) . . ?
C58 C57 C54 121.8(3) . . ?
C57 C58 C59 120.7(4) . . ?
N4 C59 C58 122.7(4) . . ?
N4 C60 C61 123.6(3) . . ?
C57 C61 C60 120.3(3) . . ?
N5 C62 C63 123.5(3) . . ?
C62 C63 C64 120.4(3) . . ?
C63 C64 C65 116.3(3) . . ?
C63 C64 C67 121.2(3) . . ?
C65 C64 C67 122.5(3) . . ?
C66 C65 C64 119.3(3) . . ?
N5 C66 C65 123.5(3) . . ?
C72 C67 C68 118.3(3) . . ?
C72 C67 C64 121.1(3) . . ?
C68 C67 C64 120.6(3) . . ?
C69 C68 C67 120.6(3) . . ?
C68 C69 C70 121.5(3) . . ?
C71 C70 C69 117.9(3) . . ?
C71 C70 C73 122.3(3) . . ?
C69 C70 C73 119.7(3) . . ?
C70 C71 C72 121.2(3) . . ?
C71 C72 C67 120.6(3) . . ?
C74 C73 C78 118.8(3) . . ?
C74 C73 C70 118.7(3) . . ?
C78 C73 C70 122.5(3) . . ?
C73 C74 C75 121.6(3) . . ?
O5 C75 C74 121.9(3) . . ?
O5 C75 C76 118.2(3) . . ?
C74 C75 C76 119.8(3) . . ?
C77 C76 C75 118.9(3) . . ?
C77 C76 C85 119.3(3) . . ?
C75 C76 C85 121.7(3) . . ?
C76 C77 C78 121.5(3) . . ?
O6 C78 C77 122.1(3) . . ?
O6 C78 C73 118.5(3) . . ?
C77 C78 C73 119.3(3) . . ?
O6 C82 C83 113.6(3) . . ?
C82 C83 C84 110.9(4) . . ?
C86 C85 C90 118.4(3) . . ?
C86 C85 C76 122.0(3) . . ?
C90 C85 C76 119.6(3) . . ?
C87 C86 C85 120.7(3) . . ?
C86 C87 C88 121.1(3) . . ?
C87 C88 C89 118.5(3) . . ?
C87 C88 C91 121.1(3) . . ?
C89 C88 C91 120.4(3) . . ?
C90 C89 C88 120.1(3) . . ?
C89 C90 C85 121.3(3) . . ?
C92 C91 C94 117.1(3) . . ?
C92 C91 C88 121.1(3) . . ?
C94 C91 C88 121.7(3) . . ?
C93 C92 C91 119.6(3) . . ?
N6 C93 C92 123.8(3) 1_665 . ?
C102 C94 C91 119.8(3) 1_665 . ?
N2 C95 C96 123.7(3) . . ?
C97 C96 C95 120.3(3) . . ?
C96 C97 C98 116.6(3) . . ?
C96 C97 C100 123.6(3) . . ?
C98 C97 C100 119.8(3) . . ?
C99 C98 C97 119.7(3) . . ?
N2 C99 C98 123.5(3) . . ?
C26 C100 C101 118.6(3) 1_445 . ?
C26 C100 C97 120.7(3) 1_445 . ?
C101 C100 C97 120.6(3) . . ?
C25 C101 C100 120.3(3) 1_445 . ?
N6 C102 C94 123.0(3) . 1_445 ?
C81A C80A C79A 114.1(4) . . ?
O5 C79A C80A 110.7(6) . . ?
C81B C80B C79B 112(4) . . ?
C80B C79B O5 108(2) . . ?
O3 C45A C46A 111.1(7) . . ?
C47A C46A C45A 111.9(8) . . ?
O3 C45B C46B 120.0(11) . . ?
C47B C46B C45B 120.1(18) . . ?
C21A C22A C23A 110.6(11) . . ?
O2 C21A C22A 109.7(18) . . ?
C23B C22B C21B 112(2) . . ?
O2 C21B C22B 105(3) . . ?
C2S C1S C6S 120.0(16) . . ?
C2S C1S C7S 115.4(13) . . ?
C6S C1S C7S 124.4(13) . . ?
C3S C2S C1S 123.4(18) . . ?
C2S C3S C4S 120.6(15) . . ?
C2S C3S C8S 127.1(15) . . ?
C4S C3S C8S 112.3(14) . . ?
C5S C4S C3S 113.1(14) . . ?
C6S C5S C4S 118.2(14) . . ?
C6S C5S C9S 126.8(15) . . ?
C4S C5S C9S 114.9(15) . . ?
C5S C6S C1S 124.7(16) . . ?
C6T C1T C2T 121.1(7) . . ?
C6T C1T C7T 118.1(7) . . ?
C2T C1T C7T 120.7(7) . . ?
C1T C2T C3T 119.3(6) . . ?
C4T C3T C2T 120.6(6) . . ?
C4T C3T C8T 118.2(6) . . ?
C2T C3T C8T 121.2(6) . . ?
C3T C4T C5T 119.5(7) . . ?
C6T C5T C4T 119.4(6) . . ?
C6T C5T C9T 121.7(6) . . ?
C4T C5T C9T 119.0(6) . . ?
C5T C6T C1T 120.1(6) . . ?
C15S C10S C11S 114.1(9) . . ?
C15S C10S C16S 123.7(8) . . ?
C11S C10S C16S 122.1(9) . . ?
C12S C11S C10S 124.0(8) . . ?
C11S C12S C13S 119.1(6) . . ?
C11S C12S C17S 122.8(7) . . ?
C13S C12S C17S 118.1(6) . . ?
C12S C13S C14S 122.0(6) . . ?
C13S C14S C15S 116.5(7) . . ?
C13S C14S C18S 123.0(7) . . ?
C15S C14S C18S 120.5(7) . . ?
C10S C15S C14S 124.3(8) . . ?
C11T C10T C15T 119.1(11) . . ?
C11T C10T C16T 125.4(12) . . ?
C15T C10T C16T 115.5(10) . . ?
C12T C11T C10T 123.2(11) . . ?
C11T C12T C13T 118.6(9) . . ?
C11T C12T C17T 121.4(11) . . ?
C13T C12T C17T 120.0(10) . . ?
C12T C13T C14T 120.2(9) . . ?
C15T C14T C13T 120.1(10) . . ?
C15T C14T C18T 121.3(10) . . ?
C13T C14T C18T 118.6(9) . . ?
C14T C15T C10T 118.8(9) . . ?
C20S C19S C24S 118.0(5) . . ?
C20S C19S C25S 121.6(5) . . ?
C24S C19S C25S 120.3(5) . . ?
C19S C20S C21S 122.7(5) . . ?
C22S C21S C20S 115.9(6) . . ?
C22S C21S C26S 122.6(6) . . ?
C20S C21S C26S 121.4(6) . . ?
C21S C22S C23S 122.9(6) . . ?
C24S C23S C22S 118.1(5) . . ?
C24S C23S C27S 121.8(5) . . ?
C22S C23S C27S 119.8(5) . . ?
C23S C24S C19S 122.0(5) . . ?
C29S C28S C33S 117.2(11) . . ?
C29S C28S C34S 104.3(12) . . ?
C33S C28S C34S 137.6(13) . . ?
C30S C29S C28S 117.3(12) . . ?
C31S C30S C29S 119.3(13) . . ?
C31S C30S C35S 124.8(16) . . ?
C29S C30S C35S 113.0(15) . . ?
C30S C31S C32S 134.4(14) . . ?
C31S C32S C33S 99.4(11) . . ?
C31S C32S C36S 117.3(11) . . ?
C33S C32S C36S 143.3(12) . . ?
C28S C33S C32S 131.4(14) . . ?
C29T C28T C33T 118.2(8) . . ?
C29T C28T C34T 123.8(8) . . ?
C33T C28T C34T 118.0(8) . . ?
C28T C29T C30T 123.1(10) . . ?
C31T C30T C29T 117.4(10) . . ?
C31T C30T C35T 128.6(12) . . ?
C29T C30T C35T 110.4(11) . . ?
C30T C31T C32T 119.4(10) . . ?
C33T C32T C31T 122.5(9) . . ?
C33T C32T C36T 115.5(8) . . ?
C31T C32T C36T 122.0(9) . . ?
C32T C33T C28T 118.9(8) . . ?
C42S C37S C43S 121.3(8) . . ?
C42S C37S C38S 117.9(8) . . ?
C43S C37S C38S 120.8(8) . . ?
C37S C38S C39S 119.5(8) . . ?
C40S C39S C38S 118.9(7) . . ?
C40S C39S C44S 124.4(7) . . ?
C38S C39S C44S 115.7(7) . . ?
C39S C40S C41S 123.6(6) . . ?
C40S C41S C42S 119.2(6) . . ?
C40S C41S C45S 122.2(6) . . ?
C42S C41S C45S 118.5(6) . . ?
C37S C42S C41S 120.9(7) . . ?
C51S C46S C47S 117.8(3) . . ?
C51S C46S C52S 123.7(4) . . ?
C47S C46S C52S 118.5(4) . . ?
C48S C47S C46S 121.2(3) . . ?
C47S C48S C49S 119.5(3) . . ?
C47S C48S C53S 120.0(3) . . ?
C49S C48S C53S 120.5(3) . . ?
C50S C49S C48S 121.2(3) . . ?
C49S C50S C51S 117.6(3) . . ?
C49S C50S C54S 121.2(3) . . ?
C51S C50S C54S 121.2(3) . . ?
C46S C51S C50S 122.7(3) . . ?
C62S C56S C57S 120.1(7) . . ?
C62S C56S C61S 123.5(6) . . ?
C57S C56S C61S 116.3(6) . . ?
C58S C57S C56S 124.3(6) . . ?
C57S C58S C63S 127.0(7) . . ?
C57S C58S C59S 116.5(6) . . ?
C63S C58S C59S 116.2(7) . . ?
C60S C59S C58S 120.5(6) . . ?
C59S C60S C61S 120.7(6) . . ?
C59S C60S C64S 121.3(6) . . ?
C61S C60S C64S 117.8(6) . . ?
C60S C61S C56S 121.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Ni2 N1 C1 -54.8(3) . . . . ?
N3 Ni2 N1 C1 -143.2(3) . . . . ?
N2 Ni2 N1 C1 97.3(12) . . . . ?
O10 Ni2 N1 C1 116.4(3) . . . . ?
O11 Ni2 N1 C1 55.9(3) . . . . ?
O7 Ni2 N1 C5 129.8(3) . . . . ?
N3 Ni2 N1 C5 41.4(3) . . . . ?
N2 Ni2 N1 C5 -78.1(12) . . . . ?
O10 Ni2 N1 C5 -59.0(3) . . . . ?
O11 Ni2 N1 C5 -119.5(3) . . . . ?
O7 Ni2 N2 C95 4.6(3) . . . . ?
N3 Ni2 N2 C95 93.0(3) . . . . ?
N1 Ni2 N2 C95 -147.5(11) . . . . ?
O10 Ni2 N2 C95 -166.5(3) . . . . ?
O11 Ni2 N2 C95 -106.2(3) . . . . ?
O7 Ni2 N2 C99 -169.6(2) . . . . ?
N3 Ni2 N2 C99 -81.1(2) . . . . ?
N1 Ni2 N2 C99 38.3(13) . . . . ?
O10 Ni2 N2 C99 19.3(2) . . . . ?
O11 Ni2 N2 C99 79.7(2) . . . . ?
O7 Ni2 N3 C28 -34.1(3) . . . . ?
N1 Ni2 N3 C28 58.1(3) . . . . ?
N2 Ni2 N3 C28 -126.7(3) . . . . ?
O10 Ni2 N3 C28 143.4(3) . . . . ?
O11 Ni2 N3 C28 143.4(3) . . . . ?
O7 Ni2 N3 C32 143.9(2) . . . . ?
N1 Ni2 N3 C32 -123.9(3) . . . . ?
N2 Ni2 N3 C32 51.3(3) . . . . ?
O10 Ni2 N3 C32 -38.5(3) . . . . ?
O11 Ni2 N3 C32 -38.6(5) . . . . ?
O13 Ni1 N4 C59 9.9(3) . . . . ?
N6 Ni1 N4 C59 -80.2(3) . . . . ?
N5 Ni1 N4 C59 103.7(3) . . . . ?
O18 Ni1 N4 C59 -166.8(3) . . . . ?
O16 Ni1 N4 C59 -168.5(3) . . . . ?
O13 Ni1 N4 C60 -172.0(3) . . . . ?
N6 Ni1 N4 C60 97.8(3) . . . . ?
N5 Ni1 N4 C60 -78.3(3) . . . . ?
O18 Ni1 N4 C60 11.3(3) . . . . ?
O16 Ni1 N4 C60 9.5(4) . . . . ?
O13 Ni1 N5 C66 -26.0(3) . . . . ?
N4 Ni1 N5 C66 -117.5(3) . . . . ?
N6 Ni1 N5 C66 117.7(14) . . . . ?
O18 Ni1 N5 C66 144.8(3) . . . . ?
O16 Ni1 N5 C66 84.3(3) . . . . ?
O13 Ni1 N5 C62 154.4(2) . . . . ?
N4 Ni1 N5 C62 63.0(2) . . . . ?
N6 Ni1 N5 C62 -61.8(15) . . . . ?
O18 Ni1 N5 C62 -34.8(2) . . . . ?
O16 Ni1 N5 C62 -95.3(2) . . . . ?
O13 Ni1 N6 C102 59.2(3) . . . . ?
N4 Ni1 N6 C102 150.6(3) . . . . ?
N5 Ni1 N6 C102 -84.7(15) . . . . ?
O18 Ni1 N6 C102 -111.8(3) . . . . ?
O16 Ni1 N6 C102 -51.2(3) . . . . ?
O13 Ni1 N6 C93 -122.5(3) . . . 1_445 ?
N4 Ni1 N6 C93 -31.2(3) . . . 1_445 ?
N5 Ni1 N6 C93 93.6(14) . . . 1_445 ?
O18 Ni1 N6 C93 66.5(3) . . . 1_445 ?
O16 Ni1 N6 C93 127.1(3) . . . 1_445 ?
O9 N7 O7 Ni2 175.7(4) . . . . ?
O8 N7 O7 Ni2 1.0(5) . . . . ?
N3 Ni2 O7 N7 -177.2(3) . . . . ?
N1 Ni2 O7 N7 91.4(3) . . . . ?
N2 Ni2 O7 N7 -86.0(3) . . . . ?
O10 Ni2 O7 N7 18.1(8) . . . . ?
O11 Ni2 O7 N7 3.7(3) . . . . ?
O12 N8 O10 Ni2 -176.8(3) . . . . ?
O11 N8 O10 Ni2 3.0(3) . . . . ?
O7 Ni2 O10 N8 -17.4(7) . . . . ?
N3 Ni2 O10 N8 178.20(17) . . . . ?
N1 Ni2 O10 N8 -91.24(18) . . . . ?
N2 Ni2 O10 N8 86.96(18) . . . . ?
O11 Ni2 O10 N8 -1.81(16) . . . . ?
O12 N8 O11 Ni2 176.8(3) . . . . ?
O10 N8 O11 Ni2 -2.9(3) . . . . ?
O7 Ni2 O11 N8 179.23(17) . . . . ?
N3 Ni2 O11 N8 1.9(4) . . . . ?
N1 Ni2 O11 N8 87.92(18) . . . . ?
N2 Ni2 O11 N8 -88.43(18) . . . . ?
O10 Ni2 O11 N8 1.86(17) . . . . ?
O15 N10 O13 Ni1 -14.7(5) . . . . ?
O14 N10 O13 Ni1 161.1(3) . . . . ?
N4 Ni1 O13 N10 -179.9(3) . . . . ?
N6 Ni1 O13 N10 -87.9(3) . . . . ?
N5 Ni1 O13 N10 89.3(3) . . . . ?
O18 Ni1 O13 N10 -19.7(8) . . . . ?
O16 Ni1 O13 N10 -0.5(3) . . . . ?
O17 N9 O16 Ni1 -179.1(3) . . . . ?
O18 N9 O16 Ni1 0.2(3) . . . . ?
O13 Ni1 O16 N9 -176.46(17) . . . . ?
N4 Ni1 O16 N9 1.9(4) . . . . ?
N6 Ni1 O16 N9 -87.30(19) . . . . ?
N5 Ni1 O16 N9 90.11(18) . . . . ?
O18 Ni1 O16 N9 -0.13(17) . . . . ?
O17 N9 O18 Ni1 179.1(3) . . . . ?
O16 N9 O18 Ni1 -0.2(3) . . . . ?
O13 Ni1 O18 N9 20.9(7) . . . . ?
N4 Ni1 O18 N9 -179.12(18) . . . . ?
N6 Ni1 O18 N9 89.38(18) . . . . ?
N5 Ni1 O18 N9 -88.48(19) . . . . ?
O16 Ni1 O18 N9 0.13(17) . . . . ?
C5 N1 C1 C2 -1.6(5) . . . . ?
Ni2 N1 C1 C2 -177.2(3) . . . . ?
N1 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C1 C2 C3 C6 -177.0(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C6 C3 C4 C5 177.7(3) . . . . ?
C1 N1 C5 C4 2.3(5) . . . . ?
Ni2 N1 C5 C4 177.8(3) . . . . ?
C3 C4 C5 N1 -0.5(6) . . . . ?
C4 C3 C6 C7 -157.1(4) . . . . ?
C2 C3 C6 C7 22.5(5) . . . . ?
C4 C3 C6 C11 21.2(5) . . . . ?
C2 C3 C6 C11 -159.2(3) . . . . ?
C11 C6 C7 C8 -0.5(5) . . . . ?
C3 C6 C7 C8 177.9(3) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C7 C8 C9 C12 -179.8(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C12 C9 C10 C11 -179.4(3) . . . . ?
C7 C6 C11 C10 1.3(5) . . . . ?
C3 C6 C11 C10 -177.1(3) . . . . ?
C9 C10 C11 C6 -1.4(5) . . . . ?
C8 C9 C12 C17 121.6(4) . . . . ?
C10 C9 C12 C17 -58.3(5) . . . . ?
C8 C9 C12 C13 -54.8(5) . . . . ?
C10 C9 C12 C13 125.3(4) . . . . ?
C17 C12 C13 C14 -0.9(5) . . . . ?
C9 C12 C13 C14 175.6(3) . . . . ?
C18 O1 C14 C13 6.6(5) . . . . ?
C18 O1 C14 C15 -174.1(3) . . . . ?
C12 C13 C14 O1 178.2(3) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
O1 C14 C15 C16 -176.7(3) . . . . ?
C13 C14 C15 C16 2.6(5) . . . . ?
O1 C14 C15 C24 5.2(5) . . . . ?
C13 C14 C15 C24 -175.4(3) . . . . ?
C14 C15 C16 C17 -2.3(5) . . . . ?
C24 C15 C16 C17 175.8(3) . . . . ?
C21B O2 C17 C16 50(2) . . . . ?
C21A O2 C17 C16 39.4(13) . . . . ?
C21B O2 C17 C12 -130(2) . . . . ?
C21A O2 C17 C12 -140.2(12) . . . . ?
C15 C16 C17 O2 -179.2(3) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C13 C12 C17 O2 -179.2(3) . . . . ?
C9 C12 C17 O2 4.4(5) . . . . ?
C13 C12 C17 C16 1.2(5) . . . . ?
C9 C12 C17 C16 -175.2(3) . . . . ?
C14 O1 C18 C19 -178.3(3) . . . . ?
O1 C18 C19 C20 -56.2(4) . . . . ?
C16 C15 C24 C25 -130.1(3) . . . . ?
C14 C15 C24 C25 47.9(5) . . . . ?
C16 C15 C24 C27 47.2(5) . . . . ?
C14 C15 C24 C27 -134.8(3) . . . . ?
C27 C24 C25 C101 1.6(5) . . . 1_665 ?
C15 C24 C25 C101 179.0(3) . . . 1_665 ?
C25 C24 C27 C26 -2.8(5) . . . . ?
C15 C24 C27 C26 179.9(3) . . . . ?
C100 C26 C27 C24 1.5(5) 1_665 . . . ?
C32 N3 C28 C29 1.3(5) . . . . ?
Ni2 N3 C28 C29 179.4(3) . . . . ?
N3 C28 C29 C30 -1.1(6) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C28 C29 C30 C33 178.2(3) . . . . ?
C29 C30 C31 C32 1.1(5) . . . . ?
C33 C30 C31 C32 -177.3(3) . . . . ?
C28 N3 C32 C31 -0.4(5) . . . . ?
Ni2 N3 C32 C31 -178.5(2) . . . . ?
C30 C31 C32 N3 -0.8(5) . . . . ?
C31 C30 C33 C34 33.0(5) . . . . ?
C29 C30 C33 C34 -145.3(4) . . . . ?
C31 C30 C33 C38 -146.5(4) . . . . ?
C29 C30 C33 C38 35.2(5) . . . . ?
C38 C33 C34 C35 -1.1(6) . . . . ?
C30 C33 C34 C35 179.4(4) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C34 C35 C36 C39 179.4(4) . . . . ?
C35 C36 C37 C38 0.3(6) . . . . ?
C39 C36 C37 C38 -179.5(4) . . . . ?
C36 C37 C38 C33 -0.6(6) . . . . ?
C34 C33 C38 C37 0.9(6) . . . . ?
C30 C33 C38 C37 -179.5(4) . . . . ?
C35 C36 C39 C44 -135.3(4) . . . . ?
C37 C36 C39 C44 44.5(5) . . . . ?
C35 C36 C39 C40 44.9(6) . . . . ?
C37 C36 C39 C40 -135.2(4) . . . . ?
C45A O3 C40 C41 -59.7(6) . . . . ?
C45B O3 C40 C41 -27.8(9) . . . . ?
C45A O3 C40 C39 121.5(5) . . . . ?
C45B O3 C40 C39 153.3(7) . . . . ?
C44 C39 C40 O3 179.0(4) . . . . ?
C36 C39 C40 O3 -1.2(6) . . . . ?
C44 C39 C40 C41 0.1(5) . . . . ?
C36 C39 C40 C41 179.9(4) . . . . ?
O3 C40 C41 C42 -179.2(4) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C40 C41 C42 C51 -179.8(4) . . . . ?
C48 O4 C43 C44 77.1(5) . . . . ?
C48 O4 C43 C42 -106.2(4) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C51 C42 C43 C44 179.9(4) . . . . ?
C41 C42 C43 O4 -176.9(3) . . . . ?
C51 C42 C43 O4 3.2(6) . . . . ?
O4 C43 C44 C39 176.7(3) . . . . ?
C42 C43 C44 C39 0.0(6) . . . . ?
C40 C39 C44 C43 0.0(5) . . . . ?
C36 C39 C44 C43 -179.7(4) . . . . ?
C43 O4 C48 C49 79.3(4) . . . . ?
O4 C48 C49 C50 178.2(4) . . . . ?
C43 C42 C51 C52 134.2(4) . . . . ?
C41 C42 C51 C52 -45.7(6) . . . . ?
C43 C42 C51 C56 -47.8(6) . . . . ?
C41 C42 C51 C56 132.3(4) . . . . ?
C56 C51 C52 C53 1.1(7) . . . . ?
C42 C51 C52 C53 179.2(4) . . . . ?
C51 C52 C53 C54 -1.6(7) . . . . ?
C52 C53 C54 C55 1.4(7) . . . . ?
C52 C53 C54 C57 179.6(4) . . . . ?
C53 C54 C55 C56 -0.7(7) . . . . ?
C57 C54 C55 C56 -178.8(4) . . . . ?
C54 C55 C56 C51 0.1(7) . . . . ?
C52 C51 C56 C55 -0.3(7) . . . . ?
C42 C51 C56 C55 -178.4(4) . . . . ?
C55 C54 C57 C61 -6.9(6) . . . . ?
C53 C54 C57 C61 175.0(4) . . . . ?
C55 C54 C57 C58 173.3(5) . . . . ?
C53 C54 C57 C58 -4.8(7) . . . . ?
C61 C57 C58 C59 0.9(8) . . . . ?
C54 C57 C58 C59 -179.2(5) . . . . ?
C60 N4 C59 C58 3.9(7) . . . . ?
Ni1 N4 C59 C58 -177.9(4) . . . . ?
C57 C58 C59 N4 -3.3(9) . . . . ?
C59 N4 C60 C61 -2.5(5) . . . . ?
Ni1 N4 C60 C61 179.4(3) . . . . ?
C58 C57 C61 C60 0.5(6) . . . . ?
C54 C57 C61 C60 -179.4(3) . . . . ?
N4 C60 C61 C57 0.3(5) . . . . ?
C66 N5 C62 C63 0.0(5) . . . . ?
Ni1 N5 C62 C63 179.6(2) . . . . ?
N5 C62 C63 C64 -0.7(5) . . . . ?
C62 C63 C64 C65 1.2(5) . . . . ?
C62 C63 C64 C67 -178.0(3) . . . . ?
C63 C64 C65 C66 -1.1(4) . . . . ?
C67 C64 C65 C66 178.1(3) . . . . ?
C62 N5 C66 C65 0.1(5) . . . . ?
Ni1 N5 C66 C65 -179.5(2) . . . . ?
C64 C65 C66 N5 0.5(5) . . . . ?
C63 C64 C67 C72 153.2(3) . . . . ?
C65 C64 C67 C72 -25.9(5) . . . . ?
C63 C64 C67 C68 -25.3(5) . . . . ?
C65 C64 C67 C68 155.6(3) . . . . ?
C72 C67 C68 C69 -1.5(5) . . . . ?
C64 C67 C68 C69 177.1(3) . . . . ?
C67 C68 C69 C70 0.4(5) . . . . ?
C68 C69 C70 C71 0.7(5) . . . . ?
C68 C69 C70 C73 177.6(3) . . . . ?
C69 C70 C71 C72 -0.8(5) . . . . ?
C73 C70 C71 C72 -177.6(3) . . . . ?
C70 C71 C72 C67 -0.2(5) . . . . ?
C68 C67 C72 C71 1.4(5) . . . . ?
C64 C67 C72 C71 -177.2(3) . . . . ?
C71 C70 C73 C74 139.7(3) . . . . ?
C69 C70 C73 C74 -37.0(5) . . . . ?
C71 C70 C73 C78 -38.4(5) . . . . ?
C69 C70 C73 C78 144.9(3) . . . . ?
C78 C73 C74 C75 1.3(5) . . . . ?
C70 C73 C74 C75 -176.9(3) . . . . ?
C79A O5 C75 C74 -52.9(6) . . . . ?
C79B O5 C75 C74 -49(2) . . . . ?
C79A O5 C75 C76 127.3(5) . . . . ?
C79B O5 C75 C76 131(2) . . . . ?
C73 C74 C75 O5 -179.4(3) . . . . ?
C73 C74 C75 C76 0.4(5) . . . . ?
O5 C75 C76 C77 177.5(3) . . . . ?
C74 C75 C76 C77 -2.3(5) . . . . ?
O5 C75 C76 C85 -5.6(5) . . . . ?
C74 C75 C76 C85 174.6(3) . . . . ?
C75 C76 C77 C78 2.5(5) . . . . ?
C85 C76 C77 C78 -174.4(3) . . . . ?
C82 O6 C78 C77 31.3(5) . . . . ?
C82 O6 C78 C73 -150.2(3) . . . . ?
C76 C77 C78 O6 177.6(3) . . . . ?
C76 C77 C78 C73 -0.8(5) . . . . ?
C74 C73 C78 O6 -179.6(3) . . . . ?
C70 C73 C78 O6 -1.5(5) . . . . ?
C74 C73 C78 C77 -1.1(5) . . . . ?
C70 C73 C78 C77 177.0(3) . . . . ?
C78 O6 C82 C83 66.1(4) . . . . ?
O6 C82 C83 C84 58.4(4) . . . . ?
C77 C76 C85 C86 -126.5(4) . . . . ?
C75 C76 C85 C86 56.6(5) . . . . ?
C77 C76 C85 C90 53.3(5) . . . . ?
C75 C76 C85 C90 -123.5(4) . . . . ?
C90 C85 C86 C87 1.7(5) . . . . ?
C76 C85 C86 C87 -178.5(3) . . . . ?
C85 C86 C87 C88 -0.6(5) . . . . ?
C86 C87 C88 C89 -1.2(5) . . . . ?
C86 C87 C88 C91 179.0(3) . . . . ?
C87 C88 C89 C90 1.8(5) . . . . ?
C91 C88 C89 C90 -178.3(3) . . . . ?
C88 C89 C90 C85 -0.7(6) . . . . ?
C86 C85 C90 C89 -1.1(5) . . . . ?
C76 C85 C90 C89 179.1(3) . . . . ?
C87 C88 C91 C92 -24.6(5) . . . . ?
C89 C88 C91 C92 155.6(4) . . . . ?
C87 C88 C91 C94 157.4(4) . . . . ?
C89 C88 C91 C94 -22.5(5) . . . . ?
C94 C91 C92 C93 -0.9(6) . . . . ?
C88 C91 C92 C93 -179.1(4) . . . . ?
C91 C92 C93 N6 1.1(6) . . . 1_665 ?
C92 C91 C94 C102 0.5(6) . . . 1_665 ?
C88 C91 C94 C102 178.7(4) . . . 1_665 ?
C99 N2 C95 C96 0.5(5) . . . . ?
Ni2 N2 C95 C96 -173.7(3) . . . . ?
N2 C95 C96 C97 0.6(5) . . . . ?
C95 C96 C97 C98 -1.2(5) . . . . ?
C95 C96 C97 C100 -179.3(3) . . . . ?
C96 C97 C98 C99 0.7(5) . . . . ?
C100 C97 C98 C99 178.9(3) . . . . ?
C95 N2 C99 C98 -1.1(5) . . . . ?
Ni2 N2 C99 C98 173.6(2) . . . . ?
C97 C98 C99 N2 0.5(5) . . . . ?
C96 C97 C100 C26 -151.0(3) . . . 1_445 ?
C98 C97 C100 C26 30.9(5) . . . 1_445 ?
C96 C97 C100 C101 32.5(5) . . . . ?
C98 C97 C100 C101 -145.5(3) . . . . ?
C26 C100 C101 C25 -2.2(5) 1_445 . . 1_445 ?
C97 C100 C101 C25 174.3(3) . . . 1_445 ?
C93 N6 C102 C94 0.3(6) 1_445 . . 1_445 ?
Ni1 N6 C102 C94 178.7(3) . . . 1_445 ?
C75 O5 C79A C80A -77.6(6) . . . . ?
C79B O5 C79A C80A -102(14) . . . . ?
C81A C80A C79A O5 -64.3(7) . . . . ?
C81B C80B C79B O5 69(4) . . . . ?
C75 O5 C79B C80B -149(3) . . . . ?
C79A O5 C79B C80B 9(11) . . . . ?
C40 O3 C45A C46A -78.8(6) . . . . ?
C45B O3 C45A C46A 168.5(16) . . . . ?
O3 C45A C46A C47A -178.4(6) . . . . ?
C40 O3 C45B C46B -58.7(14) . . . . ?
C45A O3 C45B C46B 25.0(11) . . . . ?
O3 C45B C46B C47B -117(4) . . . . ?
C17 O2 C21A C22A 132.5(12) . . . . ?
C21B O2 C21A C22A 19(17) . . . . ?
C23A C22A C21A O2 -74.8(16) . . . . ?
C17 O2 C21B C22B 85(3) . . . . ?
C21A O2 C21B C22B 157(20) . . . . ?
C23B C22B C21B O2 70(3) . . . . ?
C6S C1S C2S C3S -0.8(13) . . . . ?
C7S C1S C2S C3S 174.8(11) . . . . ?
C1S C2S C3S C4S 0.3(12) . . . . ?
C1S C2S C3S C8S -177.6(12) . . . . ?
C2S C3S C4S C5S 1.2(15) . . . . ?
C8S C3S C4S C5S 179.4(10) . . . . ?
C3S C4S C5S C6S -2.2(18) . . . . ?
C3S C4S C5S C9S -178.2(10) . . . . ?
C4S C5S C6S C1S 2(2) . . . . ?
C9S C5S C6S C1S 177.4(13) . . . . ?
C2S C1S C6S C5S 0(2) . . . . ?
C7S C1S C6S C5S -175.5(14) . . . . ?
C6T C1T C2T C3T 0.5(8) . . . . ?
C7T C1T C2T C3T -179.2(6) . . . . ?
C1T C2T C3T C4T -2.0(7) . . . . ?
C1T C2T C3T C8T 179.9(6) . . . . ?
C2T C3T C4T C5T 2.5(8) . . . . ?
C8T C3T C4T C5T -179.4(6) . . . . ?
C3T C4T C5T C6T -1.5(9) . . . . ?
C3T C4T C5T C9T 178.6(6) . . . . ?
C4T C5T C6T C1T 0.0(9) . . . . ?
C9T C5T C6T C1T 179.9(6) . . . . ?
C2T C1T C6T C5T 0.5(9) . . . . ?
C7T C1T C6T C5T -179.8(6) . . . . ?
C15S C10S C11S C12S 2.0(11) . . . . ?
C16S C10S C11S C12S 179.8(7) . . . . ?
C10S C11S C12S C13S -0.4(10) . . . . ?
C10S C11S C12S C17S 178.4(7) . . . . ?
C11S C12S C13S C14S -1.1(9) . . . . ?
C17S C12S C13S C14S -179.9(6) . . . . ?
C12S C13S C14S C15S 0.8(10) . . . . ?
C12S C13S C14S C18S 177.5(6) . . . . ?
C11S C10S C15S C14S -2.3(12) . . . . ?
C16S C10S C15S C14S -180.0(8) . . . . ?
C13S C14S C15S C10S 1.0(11) . . . . ?
C18S C14S C15S C10S -175.8(8) . . . . ?
C15T C10T C11T C12T -2.0(16) . . . . ?
C16T C10T C11T C12T 179.8(11) . . . . ?
C10T C11T C12T C13T 1.6(15) . . . . ?
C10T C11T C12T C17T 179.5(10) . . . . ?
C11T C12T C13T C14T 0.7(13) . . . . ?
C17T C12T C13T C14T -177.2(9) . . . . ?
C12T C13T C14T C15T -2.7(14) . . . . ?
C12T C13T C14T C18T 176.5(9) . . . . ?
C13T C14T C15T C10T 2.3(13) . . . . ?
C18T C14T C15T C10T -176.9(10) . . . . ?
C11T C10T C15T C14T 0.0(14) . . . . ?
C16T C10T C15T C14T 178.3(10) . . . . ?
C24S C19S C20S C21S 2.6(9) . . . . ?
C25S C19S C20S C21S -173.7(6) . . . . ?
C19S C20S C21S C22S -4.5(11) . . . . ?
C19S C20S C21S C26S 177.0(7) . . . . ?
C20S C21S C22S C23S 0.9(12) . . . . ?
C26S C21S C22S C23S 179.4(8) . . . . ?
C21S C22S C23S C24S 4.4(11) . . . . ?
C21S C22S C23S C27S 177.6(7) . . . . ?
C22S C23S C24S C19S -6.4(9) . . . . ?
C27S C23S C24S C19S -179.5(5) . . . . ?
C20S C19S C24S C23S 3.0(8) . . . . ?
C25S C19S C24S C23S 179.4(5) . . . . ?
C33S C28S C29S C30S -4(3) . . . . ?
C34S C28S C29S C30S 167.2(17) . . . . ?
C28S C29S C30S C31S 5(3) . . . . ?
C28S C29S C30S C35S 166(2) . . . . ?
C29S C30S C31S C32S -11(4) . . . . ?
C35S C30S C31S C32S -170(2) . . . . ?
C30S C31S C32S C33S 11(3) . . . . ?
C30S C31S C32S C36S -169(2) . . . . ?
C29S C28S C33S C32S 7(4) . . . . ?
C34S C28S C33S C32S -160(2) . . . . ?
C31S C32S C33S C28S -9(3) . . . . ?
C36S C32S C33S C28S 171(2) . . . . ?
C33T C28T C29T C30T 0(2) . . . . ?
C34T C28T C29T C30T 178.3(12) . . . . ?
C28T C29T C30T C31T 6(2) . . . . ?
C28T C29T C30T C35T 166.5(14) . . . . ?
C29T C30T C31T C32T -9(2) . . . . ?
C35T C30T C31T C32T -164.7(16) . . . . ?
C30T C31T C32T C33T 5(2) . . . . ?
C30T C31T C32T C36T -175.5(12) . . . . ?
C31T C32T C33T C28T 2(2) . . . . ?
C36T C32T C33T C28T -177.9(11) . . . . ?
C29T C28T C33T C32T -4(2) . . . . ?
C34T C28T C33T C32T 177.8(9) . . . . ?
C42S C37S C38S C39S 0.7(12) . . . . ?
C43S C37S C38S C39S -178.3(7) . . . . ?
C37S C38S C39S C40S -2.7(12) . . . . ?
C37S C38S C39S C44S -171.4(7) . . . . ?
C38S C39S C40S C41S 2.7(12) . . . . ?
C44S C39S C40S C41S 170.3(7) . . . . ?
C39S C40S C41S C42S -0.6(11) . . . . ?
C39S C40S C41S C45S 176.0(7) . . . . ?
C43S C37S C42S C41S -179.6(7) . . . . ?
C38S C37S C42S C41S 1.4(11) . . . . ?
C40S C41S C42S C37S -1.6(11) . . . . ?
C45S C41S C42S C37S -178.2(7) . . . . ?
C51S C46S C47S C48S 2.7(6) . . . . ?
C52S C46S C47S C48S -179.2(5) . . . . ?
C46S C47S C48S C49S -1.3(5) . . . . ?
C46S C47S C48S C53S 179.4(4) . . . . ?
C47S C48S C49S C50S -1.1(5) . . . . ?
C53S C48S C49S C50S 178.1(3) . . . . ?
C48S C49S C50S C51S 2.0(5) . . . . ?
C48S C49S C50S C54S -179.4(3) . . . . ?
C47S C46S C51S C50S -1.8(7) . . . . ?
C52S C46S C51S C50S -179.8(6) . . . . ?
C49S C50S C51S C46S -0.5(6) . . . . ?
C54S C50S C51S C46S -179.1(4) . . . . ?
C62S C56S C57S C58S 177.0(7) . . . . ?
C61S C56S C57S C58S 0.4(9) . . . . ?
C56S C57S C58S C63S -175.3(7) . . . . ?
C56S C57S C58S C59S -1.4(9) . . . . ?
C57S C58S C59S C60S 3.9(9) . . . . ?
C63S C58S C59S C60S 178.5(6) . . . . ?
C58S C59S C60S C61S -5.4(9) . . . . ?
C58S C59S C60S C64S 179.3(6) . . . . ?
C59S C60S C61S C56S 4.3(9) . . . . ?
C64S C60S C61S C56S 179.7(6) . . . . ?
C62S C56S C61S C60S -178.2(7) . . . . ?
C57S C56S C61S C60S -1.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.078

data_sad
_database_code_depnum_ccdc_archive 'CCDC 229568'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H80 N5 Ni O10'
_chemical_formula_weight         1208.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.332(5)
_cell_length_b                   15.179(5)
_cell_length_c                   16.165(5)
_cell_angle_alpha                79.406(5)
_cell_angle_beta                 69.285(6)
_cell_angle_gamma                74.921(6)
_cell_volume                     3159.5(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    78(2)
_cell_measurement_reflns_used    5282
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      27.792

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1282
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_type   semi_empirical
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      78(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            37290
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         28.84
_reflns_number_total             14761
_reflns_number_gt                9578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.   Any hydrogen atom of
methanol molecules is not modeled because the geometry cannot be clearly
defined.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+3.2718P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ride
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14761
_refine_ls_number_parameters     840
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2173
_refine_ls_wR_factor_gt          0.1880
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7192(3) -0.0191(2) 0.7407(2) 0.0351(9) Uani 1 1 d . . .
H1 H 0.7586 -0.0794 0.7463 0.042 Uiso 1 1 calc R . .
C2 C 0.7119(3) 0.0418(2) 0.7976(2) 0.0339(8) Uani 1 1 d . . .
H2 H 0.7461 0.0230 0.8406 0.041 Uiso 1 1 calc R . .
C3 C 0.6543(3) 0.1310(2) 0.79212(19) 0.0237(7) Uani 1 1 d . . .
C4 C 0.6034(3) 0.1518(2) 0.7294(2) 0.0263(7) Uani 1 1 d . . .
H4 H 0.5606 0.2105 0.7243 0.032 Uiso 1 1 calc R . .
C5 C 0.6153(3) 0.0871(2) 0.6748(2) 0.0293(8) Uani 1 1 d . . .
H5 H 0.5800 0.1034 0.6324 0.035 Uiso 1 1 calc R . .
C6 C 0.6491(3) 0.2004(2) 0.8482(2) 0.0235(7) Uani 1 1 d . . .
C7 C 0.6754(3) 0.1737(2) 0.9259(2) 0.0245(7) Uani 1 1 d . . .
H7 H 0.6945 0.1103 0.9440 0.029 Uiso 1 1 calc R . .
C8 C 0.6741(3) 0.2384(2) 0.9768(2) 0.0263(7) Uani 1 1 d . . .
H8 H 0.6923 0.2188 1.0294 0.032 Uiso 1 1 calc R . .
C9 C 0.6465(3) 0.3322(2) 0.9519(2) 0.0237(7) Uani 1 1 d . . .
C10 C 0.6199(3) 0.3590(2) 0.8744(2) 0.0288(7) Uani 1 1 d . . .
H10 H 0.6011 0.4224 0.8561 0.035 Uiso 1 1 calc R . .
C11 C 0.6209(3) 0.2941(2) 0.8239(2) 0.0279(7) Uani 1 1 d . . .
H11 H 0.6019 0.3137 0.7717 0.034 Uiso 1 1 calc R . .
C12 C 0.6477(3) 0.4000(2) 1.0069(2) 0.0251(7) Uani 1 1 d . . .
C13 C 0.5954(3) 0.3914(2) 1.0982(2) 0.0243(7) Uani 1 1 d . . .
H13 H 0.5558 0.3458 1.1228 0.029 Uiso 1 1 calc R . .
C14 C 0.6004(3) 0.4490(2) 1.1536(2) 0.0243(7) Uani 1 1 d . . .
C15 C 0.6596(3) 0.5156(2) 1.1189(2) 0.0232(7) Uani 1 1 d . . .
C16 C 0.7090(3) 0.5263(2) 1.0270(2) 0.0270(7) Uani 1 1 d . . .
H16 H 0.7470 0.5730 1.0024 0.032 Uiso 1 1 calc R . .
C17 C 0.7033(3) 0.4697(2) 0.9714(2) 0.0264(7) Uani 1 1 d . . .
C18 C 0.6756(3) 0.5716(2) 1.1773(2) 0.0236(7) Uani 1 1 d . . .
C19 C 0.7685(3) -0.2474(2) 0.4707(2) 0.0346(9) Uani 1 1 d . . .
H19 H 0.8114 -0.2710 0.5065 0.041 Uiso 1 1 calc R . .
C20 C 0.7730(3) -0.3008(2) 0.4080(2) 0.0315(8) Uani 1 1 d . . .
H20 H 0.8178 -0.3594 0.4018 0.038 Uiso 1 1 calc R . .
C21 C 0.7111(3) -0.2680(2) 0.3538(2) 0.0243(7) Uani 1 1 d . . .
C22 C 0.6498(3) -0.1815(2) 0.3664(2) 0.0287(7) Uani 1 1 d . . .
H22 H 0.6079 -0.1551 0.3302 0.034 Uiso 1 1 calc R . .
C23 C 0.6490(3) -0.1334(2) 0.4311(2) 0.0317(8) Uani 1 1 d . . .
H23 H 0.6046 -0.0748 0.4388 0.038 Uiso 1 1 calc R . .
C24 C 0.7058(3) -0.3236(2) 0.28964(19) 0.0228(7) Uani 1 1 d . . .
C25 C 0.7203(3) -0.4194(2) 0.3059(2) 0.0230(7) Uani 1 1 d . . .
H25 H 0.7414 -0.4497 0.3552 0.028 Uiso 1 1 calc R . .
C26 C 0.7044(3) -0.4705(2) 0.2516(2) 0.0239(7) Uani 1 1 d . . .
H26 H 0.7131 -0.5351 0.2649 0.029 Uiso 1 1 calc R . .
C27 C 0.6655(3) -0.3335(2) 0.1584(2) 0.0256(7) Uani 1 1 d . . .
H27 H 0.6482 -0.3037 0.1071 0.031 Uiso 1 1 calc R . .
C28 C 0.6805(3) -0.2819(2) 0.2137(2) 0.0252(7) Uani 1 1 d . . .
H28 H 0.6733 -0.2175 0.1995 0.030 Uiso 1 1 calc R . .
C29 C 0.8268(3) 0.0458(2) 0.4642(2) 0.0301(8) Uani 1 1 d . . .
H29 H 0.8714 0.0106 0.4956 0.036 Uiso 1 1 calc R . .
C30 C 0.8601(3) 0.1141(2) 0.4003(2) 0.0326(8) Uani 1 1 d . . .
H30 H 0.9254 0.1261 0.3896 0.039 Uiso 1 1 calc R . .
C31 C 0.7978(3) 0.1659(2) 0.3512(2) 0.0271(7) Uani 1 1 d . . .
C32 C 0.7023(3) 0.1461(2) 0.3731(2) 0.0292(8) Uani 1 1 d . . .
H32 H 0.6566 0.1796 0.3422 0.035 Uiso 1 1 calc R . .
C33 C 0.6735(3) 0.0778(2) 0.4399(2) 0.0287(7) Uani 1 1 d . . .
H33 H 0.6068 0.0670 0.4549 0.034 Uiso 1 1 calc R . .
C34 C 0.8324(3) 0.2385(2) 0.2797(2) 0.0265(7) Uani 1 1 d . . .
C35 C 0.8975(3) 0.2885(2) 0.2863(2) 0.0313(8) Uani 1 1 d . . .
H35 H 0.9172 0.2784 0.3381 0.038 Uiso 1 1 calc R . .
C36 C 0.9342(3) 0.3534(2) 0.2173(2) 0.0296(8) Uani 1 1 d . . .
H36 H 0.9779 0.3878 0.2231 0.035 Uiso 1 1 calc R . .
C37 C 0.9077(3) 0.3689(2) 0.1394(2) 0.0246(7) Uani 1 1 d . . .
C38 C 0.8403(3) 0.3195(2) 0.1345(2) 0.0230(7) Uani 1 1 d . . .
H38 H 0.8196 0.3299 0.0832 0.028 Uiso 1 1 calc R . .
C39 C 0.8033(3) 0.2555(2) 0.2037(2) 0.0241(7) Uani 1 1 d . . .
H39 H 0.7573 0.2228 0.1992 0.029 Uiso 1 1 calc R . .
C40 C 0.9522(3) 0.4364(2) 0.0667(2) 0.0231(7) Uani 1 1 d . . .
C41 C 0.9597(3) 0.5194(2) 0.0873(2) 0.0250(7) Uani 1 1 d . . .
H41 H 0.9316 0.5333 0.1473 0.030 Uiso 1 1 calc R . .
C42 C 1.0073(3) 0.5822(2) 0.0223(2) 0.0245(7) Uani 1 1 d . . .
C43 C 0.9840(3) 0.6811(3) 0.1311(2) 0.0337(8) Uani 1 1 d . . .
H43A H 1.0063 0.6251 0.1676 0.040 Uiso 1 1 calc R . .
H43B H 0.9086 0.6985 0.1536 0.040 Uiso 1 1 calc R . .
C44 C 1.0285(4) 0.7574(3) 0.1382(3) 0.0532(12) Uani 1 1 d . B .
H44A H 1.0061 0.8132 0.1016 0.064 Uiso 1 1 calc R . .
H44B H 1.1040 0.7400 0.1152 0.064 Uiso 1 1 calc R . .
C45 C 0.9944(4) 0.7781(4) 0.2355(3) 0.0571(13) Uani 1 1 d D . .
H45A H 0.9228 0.8129 0.2505 0.069 Uiso 1 1 calc R A 1
H45B H 0.9940 0.7187 0.2730 0.069 Uiso 1 1 calc R A 1
C46 C 1.0528(5) 0.8293(5) 0.2633(4) 0.0361(17) Uani 0.637(10) 1 d PD B 1
H46A H 1.0533 0.8896 0.2273 0.043 Uiso 0.637(10) 1 calc PR B 1
H46B H 1.1244 0.7948 0.2505 0.043 Uiso 0.637(10) 1 calc PR B 1
C47 C 1.0092(5) 0.8446(5) 0.3609(4) 0.0358(17) Uani 0.637(10) 1 d PD B 1
H47A H 1.0092 0.7844 0.3971 0.043 Uiso 0.637(10) 1 calc PR B 1
H47B H 0.9374 0.8788 0.3740 0.043 Uiso 0.637(10) 1 calc PR B 1
C48 C 1.0697(5) 0.8984(6) 0.3887(5) 0.052(2) Uani 0.637(10) 1 d PD B 1
H48A H 1.0229 0.9517 0.4179 0.078 Uiso 0.637(10) 1 calc PR B 1
H48B H 1.1219 0.9192 0.3358 0.078 Uiso 0.637(10) 1 calc PR B 1
H48C H 1.1026 0.8585 0.4300 0.078 Uiso 0.637(10) 1 calc PR B 1
C46A C 1.0328(16) 0.8703(11) 0.2226(13) 0.088(6) Uiso 0.363(10) 1 d PD B 2
H46C H 1.1068 0.8599 0.1893 0.106 Uiso 0.363(10) 1 calc PR B 2
H46D H 0.9969 0.9182 0.1873 0.106 Uiso 0.363(10) 1 calc PR B 2
C47A C 1.0132(17) 0.9035(15) 0.3118(13) 0.102(7) Uiso 0.363(10) 1 d PD B 2
H47C H 0.9387 0.9170 0.3430 0.123 Uiso 0.363(10) 1 calc PR B 2
H47D H 1.0369 0.9616 0.3008 0.123 Uiso 0.363(10) 1 calc PR B 2
C48A C 1.0661(19) 0.8348(16) 0.3739(16) 0.110(8) Uiso 0.363(10) 1 d PD B 2
H48D H 1.0236 0.8412 0.4360 0.165 Uiso 0.363(10) 1 calc PR B 2
H48E H 1.1329 0.8478 0.3643 0.165 Uiso 0.363(10) 1 calc PR B 2
H48F H 1.0752 0.7721 0.3606 0.165 Uiso 0.363(10) 1 calc PR B 2
C49 C 0.8105(3) 0.5429(3) 0.8400(2) 0.0323(8) Uani 1 1 d . . .
H49A H 0.8645 0.5381 0.8665 0.039 Uiso 1 1 calc R . .
H49B H 0.7648 0.6042 0.8480 0.039 Uiso 1 1 calc R . .
C50 C 0.8579(3) 0.5289(3) 0.7416(2) 0.0351(8) Uani 1 1 d . . .
H50A H 0.9026 0.5731 0.7117 0.042 Uiso 1 1 calc R . .
H50B H 0.9010 0.4664 0.7352 0.042 Uiso 1 1 calc R . .
C51 C 0.7794(3) 0.5414(3) 0.6962(3) 0.0434(10) Uani 1 1 d . . .
H51A H 0.7368 0.6042 0.7025 0.052 Uiso 1 1 calc R . .
H51B H 0.7342 0.4978 0.7269 0.052 Uiso 1 1 calc R . .
C52 C 0.8243(3) 0.5270(3) 0.5972(3) 0.0464(10) Uani 1 1 d . . .
H52A H 0.7680 0.5445 0.5715 0.056 Uiso 1 1 calc R . .
H52B H 0.8715 0.5691 0.5672 0.056 Uiso 1 1 calc R . .
C53 C 0.8804(4) 0.4321(3) 0.5766(3) 0.0518(12) Uani 1 1 d . . .
H53A H 0.8378 0.3881 0.6132 0.062 Uiso 1 1 calc R . .
H53B H 0.9440 0.4177 0.5922 0.062 Uiso 1 1 calc R . .
C54 C 0.9071(4) 0.4209(4) 0.4777(3) 0.0675(15) Uani 1 1 d . . .
H54A H 0.9416 0.3573 0.4669 0.101 Uiso 1 1 calc R . .
H54B H 0.9524 0.4620 0.4414 0.101 Uiso 1 1 calc R . .
H54C H 0.8444 0.4363 0.4618 0.101 Uiso 1 1 calc R . .
C55 C 0.5092(3) 0.3640(2) 1.2824(2) 0.0325(8) Uani 1 1 d . . .
H55A H 0.5634 0.3088 1.2647 0.039 Uiso 1 1 calc R . .
H55B H 0.4519 0.3630 1.2622 0.039 Uiso 1 1 calc R . .
C56 C 0.4728(3) 0.3646(3) 1.3825(2) 0.0382(9) Uani 1 1 d . . .
H56A H 0.4508 0.3065 1.4104 0.046 Uiso 1 1 calc R . .
H56B H 0.4124 0.4153 1.3995 0.046 Uiso 1 1 calc R . .
C57 C 0.5524(3) 0.3757(2) 1.4200(2) 0.0347(8) Uani 1 1 d . . .
H57A H 0.6172 0.3323 1.3943 0.042 Uiso 1 1 calc R . .
H57B H 0.5649 0.4386 1.4012 0.042 Uiso 1 1 calc R . .
C58 C 0.5213(4) 0.3591(3) 1.5204(2) 0.0443(10) Uani 1 1 d . . .
H58A H 0.4545 0.4004 1.5456 0.053 Uiso 1 1 calc R . .
H58B H 0.5116 0.2953 1.5385 0.053 Uiso 1 1 calc R . .
C59 C 0.5955(4) 0.3735(3) 1.5611(3) 0.0493(11) Uani 1 1 d . . .
H59A H 0.6085 0.4362 1.5408 0.059 Uiso 1 1 calc R . .
H59B H 0.5639 0.3692 1.6266 0.059 Uiso 1 1 calc R . .
C60 C 0.6955(4) 0.3054(3) 1.5378(3) 0.0528(12) Uani 1 1 d . . .
H60A H 0.7409 0.3194 1.5645 0.079 Uiso 1 1 calc R . .
H60B H 0.7271 0.3089 1.4731 0.079 Uiso 1 1 calc R . .
H60C H 0.6837 0.2435 1.5607 0.079 Uiso 1 1 calc R . .
C1S C 0.7491(4) 0.9159(3) 1.0101(3) 0.0528(12) Uani 1 1 d . . .
H1S H 0.7808 0.9479 1.0339 0.063 Uiso 1 1 calc R . .
C2S C 0.6444(4) 0.9255(3) 1.0435(3) 0.0525(12) Uani 1 1 d . . .
C3S C 0.6553(4) 0.8208(3) 0.9419(3) 0.0489(11) Uani 1 1 d . . .
C4S C 0.8089(4) 0.8610(3) 0.9430(3) 0.0496(11) Uani 1 1 d . . .
C5S C 0.6042(4) 0.7691(3) 0.9051(3) 0.0581(13) Uani 1 1 d . . .
H5S1 H 0.5304 0.7822 0.9362 0.087 Uiso 1 1 calc R . .
H5S2 H 0.6317 0.7031 0.9137 0.087 Uiso 1 1 calc R . .
H5S3 H 0.6172 0.7884 0.8415 0.087 Uiso 1 1 calc R . .
C6S C 0.5796(5) 0.9875(3) 1.1159(3) 0.0700(17) Uani 1 1 d . . .
H6S1 H 0.5079 0.9843 1.1320 0.105 Uiso 1 1 calc R . .
H6S2 H 0.5871 1.0508 1.0943 0.105 Uiso 1 1 calc R . .
H6S3 H 0.6022 0.9675 1.1683 0.105 Uiso 1 1 calc R . .
C7S C 0.5985(4) 0.8779(3) 1.0088(3) 0.0562(13) Uani 1 1 d . . .
H7S H 0.5265 0.8844 1.0313 0.067 Uiso 1 1 calc R . .
C8S C 0.7613(4) 0.8140(3) 0.9097(3) 0.0477(11) Uani 1 1 d . . .
H8S H 0.8018 0.7759 0.8636 0.057 Uiso 1 1 calc R . .
C9S C 0.9215(4) 0.8559(4) 0.9052(4) 0.0700(15) Uani 1 1 d . . .
H9S1 H 0.9511 0.8159 0.8571 0.105 Uiso 1 1 calc R . .
H9S2 H 0.9527 0.8309 0.9520 0.105 Uiso 1 1 calc R . .
H9S3 H 0.9343 0.9175 0.8819 0.105 Uiso 1 1 calc R . .
N1 N 0.6736(2) 0.00228(18) 0.67786(17) 0.0279(6) Uani 1 1 d . C .
N2 N 0.7349(2) 0.02591(18) 0.48474(17) 0.0255(6) Uani 1 1 d . C .
N3 N 0.7074(2) -0.16453(18) 0.48386(17) 0.0282(6) Uani 1 1 d . C .
Ni1 Ni 0.69634(4) -0.08221(3) 0.57997(3) 0.02661(14) Uani 1 1 d U . .
O1 O 0.54802(18) 0.44434(15) 1.24308(14) 0.0272(5) Uani 1 1 d . . .
O2 O 1.0174(2) 0.66360(16) 0.04052(15) 0.0315(6) Uani 1 1 d . . .
O3 O 0.7540(2) 0.47258(17) 0.88170(15) 0.0354(6) Uani 1 1 d . . .
N5 N 0.5148(8) -0.1082(7) 0.6728(8) 0.037(2) Uani 0.551(6) 1 d PDU C 3
O7 O 0.5257(4) -0.0401(3) 0.6083(3) 0.0220(13) Uiso 0.551(6) 1 d PDU C 3
O8 O 0.4288(5) -0.1159(5) 0.7209(3) 0.0523(18) Uani 0.551(6) 1 d PDU C 3
O9 O 0.5949(5) -0.1605(3) 0.6808(3) 0.0395(14) Uani 0.551(6) 1 d PDU C 3
N4 N 0.8642(9) -0.2026(11) 0.6235(10) 0.043(3) Uani 0.551(6) 1 d PU C 3
O4 O 0.8335(4) -0.1300(4) 0.5747(4) 0.0249(7) Uiso 0.551(6) 1 d P C 3
O5 O 0.9482(7) -0.2241(7) 0.6175(8) 0.136(5) Uani 0.551(6) 1 d PU C 3
O6 O 0.7994(7) -0.2384(5) 0.6806(6) 0.074(3) Uani 0.551(6) 1 d PU C 3
N5A N 0.4887(8) -0.0749(7) 0.6739(9) 0.022(2) Uani 0.449(6) 1 d PU C 4
O7A O 0.5566(5) -0.0477(4) 0.6000(4) 0.0184(15) Uiso 0.449(6) 1 d PU C 4
O8A O 0.4039(4) -0.0252(4) 0.7050(3) 0.0293(15) Uani 0.449(6) 1 d PU C 4
O9A O 0.5147(6) -0.1517(5) 0.7097(5) 0.044(2) Uani 0.449(6) 1 d PU C 4
N4A N 0.8281(8) -0.2036(9) 0.6401(9) 0.021(2) Uani 0.449(6) 1 d PDU C 4
O4A O 0.8600(5) -0.1440(5) 0.5755(4) 0.0249(7) Uiso 0.449(6) 1 d PD C 4
O5A O 0.8881(5) -0.2612(4) 0.6714(4) 0.0407(18) Uani 0.449(6) 1 d PDU C 4
O6A O 0.7337(4) -0.2066(4) 0.6671(3) 0.0235(13) Uani 0.449(6) 1 d PDU C 4
O1S O 0.7471(6) 0.0789(5) 0.1422(5) 0.158(2) Uani 1 1 d U . .
C10S C 0.8417(10) 0.0147(9) 0.1603(9) 0.183(5) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.071(3) 0.0187(16) 0.0188(16) -0.0026(12) -0.0158(17) -0.0134(17)
C2 0.065(3) 0.0242(17) 0.0179(15) -0.0026(13) -0.0196(16) -0.0100(17)
C3 0.0392(19) 0.0219(16) 0.0139(13) -0.0050(11) -0.0061(13) -0.0143(14)
C4 0.0373(19) 0.0239(16) 0.0219(15) -0.0069(12) -0.0090(14) -0.0109(14)
C5 0.043(2) 0.0328(18) 0.0188(15) -0.0076(13) -0.0094(14) -0.0160(16)
C6 0.0366(19) 0.0233(16) 0.0154(14) -0.0072(12) -0.0084(13) -0.0110(14)
C7 0.042(2) 0.0199(15) 0.0151(14) -0.0041(11) -0.0097(14) -0.0109(14)
C8 0.042(2) 0.0273(17) 0.0155(14) -0.0063(12) -0.0115(14) -0.0111(15)
C9 0.0351(19) 0.0226(16) 0.0204(15) -0.0083(12) -0.0128(14) -0.0082(13)
C10 0.045(2) 0.0203(16) 0.0287(17) -0.0055(13) -0.0195(16) -0.0069(14)
C11 0.048(2) 0.0240(16) 0.0222(16) -0.0040(13) -0.0205(15) -0.0105(15)
C12 0.0380(19) 0.0228(16) 0.0217(15) -0.0090(12) -0.0148(14) -0.0066(14)
C13 0.0313(18) 0.0229(16) 0.0237(16) -0.0084(12) -0.0108(14) -0.0074(13)
C14 0.0324(18) 0.0245(16) 0.0196(15) -0.0089(12) -0.0097(13) -0.0057(13)
C15 0.0368(19) 0.0182(15) 0.0192(14) -0.0074(12) -0.0124(13) -0.0053(13)
C16 0.045(2) 0.0208(16) 0.0206(15) -0.0043(12) -0.0123(15) -0.0119(14)
C17 0.043(2) 0.0219(16) 0.0185(15) -0.0056(12) -0.0120(14) -0.0087(14)
C18 0.0316(18) 0.0255(16) 0.0177(14) -0.0109(12) -0.0061(13) -0.0096(13)
C19 0.065(3) 0.0228(17) 0.0285(18) -0.0036(14) -0.0275(18) -0.0122(17)
C20 0.056(2) 0.0189(16) 0.0285(17) -0.0079(13) -0.0219(17) -0.0076(15)
C21 0.0397(19) 0.0215(15) 0.0167(14) -0.0047(12) -0.0100(14) -0.0119(14)
C22 0.047(2) 0.0225(16) 0.0232(16) -0.0069(13) -0.0175(15) -0.0074(15)
C23 0.056(2) 0.0198(16) 0.0259(17) -0.0070(13) -0.0175(16) -0.0095(15)
C24 0.0344(18) 0.0226(16) 0.0154(14) -0.0084(12) -0.0064(13) -0.0105(13)
C25 0.0330(18) 0.0221(15) 0.0164(14) -0.0046(12) -0.0081(13) -0.0081(13)
C26 0.0356(19) 0.0201(15) 0.0182(14) -0.0066(12) -0.0070(13) -0.0089(13)
C27 0.040(2) 0.0226(16) 0.0185(15) -0.0069(12) -0.0124(14) -0.0064(14)
C28 0.041(2) 0.0184(15) 0.0189(15) -0.0055(12) -0.0098(14) -0.0080(13)
C29 0.049(2) 0.0268(17) 0.0207(15) 0.0009(13) -0.0160(15) -0.0132(16)
C30 0.044(2) 0.0318(19) 0.0270(17) 0.0012(14) -0.0128(16) -0.0173(16)
C31 0.048(2) 0.0207(16) 0.0165(14) -0.0012(12) -0.0108(14) -0.0134(15)
C32 0.048(2) 0.0227(16) 0.0212(15) 0.0002(12) -0.0146(15) -0.0123(15)
C33 0.044(2) 0.0218(16) 0.0240(16) -0.0026(13) -0.0106(15) -0.0134(15)
C34 0.041(2) 0.0230(16) 0.0186(15) -0.0005(12) -0.0093(14) -0.0132(14)
C35 0.052(2) 0.0319(18) 0.0188(15) 0.0006(13) -0.0165(15) -0.0193(17)
C36 0.046(2) 0.0257(17) 0.0240(16) 0.0006(13) -0.0136(15) -0.0173(15)
C37 0.0357(19) 0.0213(15) 0.0193(15) -0.0025(12) -0.0081(14) -0.0109(13)
C38 0.0335(18) 0.0208(15) 0.0168(14) -0.0032(11) -0.0090(13) -0.0071(13)
C39 0.0341(18) 0.0207(15) 0.0190(14) -0.0039(12) -0.0068(13) -0.0096(13)
C40 0.0321(18) 0.0235(16) 0.0162(14) -0.0011(12) -0.0064(13) -0.0128(13)
C41 0.0385(19) 0.0264(16) 0.0146(14) -0.0031(12) -0.0086(13) -0.0138(14)
C42 0.0347(19) 0.0191(15) 0.0216(15) -0.0032(12) -0.0077(14) -0.0104(13)
C43 0.047(2) 0.0330(19) 0.0240(17) -0.0099(14) -0.0052(16) -0.0171(17)
C44 0.057(3) 0.060(3) 0.047(2) -0.031(2) 0.006(2) -0.033(2)
C45 0.061(3) 0.059(3) 0.058(3) -0.035(2) -0.013(2) -0.013(2)
C46 0.038(4) 0.044(4) 0.031(3) -0.014(3) -0.010(3) -0.010(3)
C47 0.039(4) 0.039(4) 0.034(3) -0.021(3) -0.009(3) -0.009(3)
C48 0.044(4) 0.068(5) 0.059(5) -0.039(4) -0.021(3) -0.009(3)
C49 0.044(2) 0.0333(19) 0.0229(16) -0.0069(14) -0.0093(15) -0.0122(16)
C50 0.041(2) 0.043(2) 0.0243(17) -0.0093(15) -0.0096(16) -0.0106(17)
C51 0.045(2) 0.056(3) 0.032(2) -0.0015(18) -0.0146(18) -0.015(2)
C52 0.047(3) 0.070(3) 0.0272(19) -0.0011(19) -0.0160(18) -0.018(2)
C53 0.068(3) 0.065(3) 0.034(2) -0.007(2) -0.016(2) -0.033(3)
C54 0.078(4) 0.095(4) 0.040(3) -0.020(3) -0.009(2) -0.043(3)
C55 0.038(2) 0.0320(19) 0.0285(18) -0.0122(14) -0.0019(15) -0.0145(16)
C56 0.043(2) 0.039(2) 0.0307(19) -0.0111(16) 0.0017(17) -0.0195(17)
C57 0.050(2) 0.0289(18) 0.0250(17) -0.0055(14) -0.0049(16) -0.0162(17)
C58 0.063(3) 0.038(2) 0.0268(19) -0.0066(16) -0.0004(18) -0.018(2)
C59 0.084(3) 0.039(2) 0.0279(19) -0.0040(16) -0.018(2) -0.016(2)
C60 0.078(3) 0.051(3) 0.038(2) -0.0048(19) -0.019(2) -0.028(2)
C1S 0.065(3) 0.043(2) 0.035(2) 0.0080(18) -0.008(2) -0.003(2)
C2S 0.071(3) 0.035(2) 0.0266(19) 0.0083(16) 0.004(2) -0.005(2)
C3S 0.056(3) 0.041(2) 0.032(2) 0.0097(17) -0.0042(19) -0.003(2)
C4S 0.051(3) 0.040(2) 0.043(2) 0.0078(19) -0.014(2) 0.004(2)
C5S 0.057(3) 0.051(3) 0.055(3) 0.003(2) -0.015(2) -0.002(2)
C6S 0.096(4) 0.045(3) 0.037(2) 0.002(2) 0.011(3) -0.011(3)
C7S 0.055(3) 0.045(3) 0.040(2) 0.012(2) 0.008(2) -0.004(2)
C8S 0.053(3) 0.038(2) 0.036(2) 0.0034(17) -0.008(2) 0.0018(19)
C9S 0.057(3) 0.056(3) 0.088(4) -0.015(3) -0.024(3) 0.011(2)
N1 0.0528(19) 0.0210(14) 0.0132(12) -0.0038(10) -0.0072(12) -0.0166(13)
N2 0.0446(17) 0.0209(13) 0.0155(12) -0.0058(10) -0.0093(12) -0.0124(12)
N3 0.0556(19) 0.0168(13) 0.0178(13) -0.0039(10) -0.0135(13) -0.0132(12)
Ni1 0.0538(3) 0.0191(2) 0.0138(2) -0.00309(15) -0.01166(19) -0.01718(19)
O1 0.0381(14) 0.0264(12) 0.0197(11) -0.0108(9) -0.0047(10) -0.0119(10)
O2 0.0501(16) 0.0263(12) 0.0198(11) -0.0066(9) -0.0017(11) -0.0213(11)
O3 0.0636(18) 0.0311(13) 0.0174(11) -0.0075(9) -0.0087(11) -0.0225(12)
N5 0.063(5) 0.038(7) 0.023(4) -0.010(5) -0.013(4) -0.026(4)
O8 0.063(4) 0.073(4) 0.034(3) -0.010(3) -0.006(3) -0.046(4)
O9 0.077(4) 0.030(3) 0.023(2) -0.0027(19) -0.017(3) -0.028(3)
N4 0.049(6) 0.051(6) 0.046(7) -0.014(5) -0.027(6) -0.014(6)
O5 0.066(5) 0.142(8) 0.193(10) 0.099(8) -0.083(6) -0.034(5)
O6 0.080(6) 0.049(4) 0.062(5) 0.023(4) -0.007(4) -0.005(4)
N5A 0.030(4) 0.026(5) 0.018(4) -0.005(4) -0.012(3) -0.010(3)
O8A 0.030(3) 0.033(3) 0.021(3) -0.005(2) -0.003(2) -0.004(2)
O9A 0.047(6) 0.030(4) 0.044(4) 0.019(3) -0.009(4) -0.015(3)
N4A 0.024(5) 0.021(5) 0.016(5) -0.011(4) -0.009(5) 0.007(5)
O5A 0.040(4) 0.042(4) 0.047(4) 0.007(3) -0.033(3) -0.004(3)
O6A 0.032(3) 0.018(3) 0.025(3) -0.005(2) -0.012(2) -0.008(2)
O1S 0.151(6) 0.170(6) 0.158(6) -0.020(5) -0.051(5) -0.038(5)
C10S 0.155(10) 0.184(11) 0.227(13) -0.098(10) -0.097(9) 0.038(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.341(5) . ?
C1 C2 1.381(4) . ?
C2 C3 1.395(5) . ?
C3 C4 1.395(5) . ?
C3 C6 1.484(4) . ?
C4 C5 1.378(4) . ?
C5 N1 1.343(5) . ?
C6 C11 1.395(5) . ?
C6 C7 1.397(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.398(5) . ?
C9 C10 1.396(4) . ?
C9 C12 1.485(4) . ?
C10 C11 1.385(4) . ?
C12 C13 1.399(4) . ?
C12 C17 1.406(5) . ?
C13 C14 1.391(4) . ?
C14 O1 1.372(4) . ?
C14 C15 1.399(5) . ?
C15 C16 1.400(4) . ?
C15 C18 1.489(4) . ?
C16 C17 1.388(4) . ?
C17 O3 1.371(4) . ?
C18 C27 1.396(4) 1_566 ?
C18 C26 1.396(4) 1_566 ?
C19 N3 1.337(5) . ?
C19 C20 1.385(4) . ?
C20 C21 1.400(5) . ?
C21 C22 1.382(5) . ?
C21 C24 1.485(4) . ?
C22 C23 1.375(4) . ?
C23 N3 1.343(5) . ?
C24 C28 1.396(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.382(4) . ?
C26 C18 1.396(4) 1_544 ?
C27 C28 1.392(4) . ?
C27 C18 1.396(4) 1_544 ?
C29 N2 1.341(5) . ?
C29 C30 1.372(5) . ?
C30 C31 1.397(5) . ?
C31 C32 1.386(5) . ?
C31 C34 1.485(4) . ?
C32 C33 1.381(4) . ?
C33 N2 1.341(4) . ?
C34 C35 1.389(5) . ?
C34 C39 1.392(4) . ?
C35 C36 1.394(5) . ?
C36 C37 1.403(5) . ?
C37 C38 1.397(4) . ?
C37 C40 1.485(4) . ?
C38 C39 1.388(4) . ?
C40 C41 1.400(4) . ?
C40 C42 1.400(4) 2_765 ?
C41 C42 1.393(4) . ?
C42 O2 1.374(4) . ?
C42 C40 1.400(4) 2_765 ?
C43 O2 1.423(4) . ?
C43 C44 1.499(5) . ?
C44 C45 1.538(6) . ?
C45 C46 1.497(7) . ?
C45 C46A 1.588(12) . ?
C46 C47 1.516(8) . ?
C47 C48 1.549(8) . ?
C46A C47A 1.523(17) . ?
C47A C48A 1.552(17) . ?
C49 O3 1.431(4) . ?
C49 C50 1.523(5) . ?
C50 C51 1.505(5) . ?
C51 C52 1.533(5) . ?
C52 C53 1.488(7) . ?
C53 C54 1.537(6) . ?
C55 O1 1.420(4) . ?
C55 C56 1.515(5) . ?
C56 C57 1.524(6) . ?
C57 C58 1.515(5) . ?
C58 C59 1.510(6) . ?
C59 C60 1.502(7) . ?
C1S C2S 1.380(7) . ?
C1S C4S 1.381(6) . ?
C2S C7S 1.387(7) . ?
C2S C6S 1.517(6) . ?
C3S C7S 1.392(6) . ?
C3S C8S 1.403(7) . ?
C3S C5S 1.513(7) . ?
C4S C8S 1.386(7) . ?
C4S C9S 1.495(7) . ?
N1 Ni1 2.102(3) . ?
N2 Ni1 2.076(3) . ?
N3 Ni1 2.106(3) . ?
Ni1 O7A 1.857(7) . ?
Ni1 O4 1.886(5) . ?
Ni1 O9 2.167(5) . ?
Ni1 O6A 2.205(6) . ?
Ni1 O7 2.258(6) . ?
Ni1 O4A 2.268(7) . ?
N5 O8 1.226(12) . ?
N5 O9 1.247(11) . ?
N5 O7 1.324(12) . ?
N4 O5 1.136(13) . ?
N4 O6 1.217(13) . ?
N4 O4 1.305(16) . ?
N5A O9A 1.230(13) . ?
N5A O8A 1.237(10) . ?
N5A O7A 1.323(14) . ?
N4A O5A 1.229(13) . ?
N4A O6A 1.277(11) . ?
N4A O4A 1.284(13) . ?
O1S C10S 1.536(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.6(3) . . ?
C1 C2 C3 120.2(3) . . ?
C2 C3 C4 116.1(3) . . ?
C2 C3 C6 122.1(3) . . ?
C4 C3 C6 121.8(3) . . ?
C5 C4 C3 120.0(3) . . ?
N1 C5 C4 123.9(3) . . ?
C11 C6 C7 118.1(3) . . ?
C11 C6 C3 121.3(3) . . ?
C7 C6 C3 120.6(3) . . ?
C8 C7 C6 120.8(3) . . ?
C7 C8 C9 121.0(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 C12 122.0(3) . . ?
C8 C9 C12 119.7(3) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C6 121.3(3) . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 C9 118.7(3) . . ?
C17 C12 C9 122.5(3) . . ?
C14 C13 C12 120.8(3) . . ?
O1 C14 C13 122.5(3) . . ?
O1 C14 C15 117.1(3) . . ?
C13 C14 C15 120.4(3) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 C18 121.8(3) . . ?
C16 C15 C18 119.4(3) . . ?
C17 C16 C15 121.0(3) . . ?
O3 C17 C16 124.4(3) . . ?
O3 C17 C12 115.3(3) . . ?
C16 C17 C12 120.2(3) . . ?
C27 C18 C26 118.2(3) 1_566 1_566 ?
C27 C18 C15 121.5(3) 1_566 . ?
C26 C18 C15 120.3(3) 1_566 . ?
N3 C19 C20 123.9(3) . . ?
C19 C20 C21 119.6(3) . . ?
C22 C21 C20 116.2(3) . . ?
C22 C21 C24 120.8(3) . . ?
C20 C21 C24 123.0(3) . . ?
C23 C22 C21 120.5(3) . . ?
N3 C23 C22 123.8(3) . . ?
C28 C24 C25 117.8(3) . . ?
C28 C24 C21 121.1(3) . . ?
C25 C24 C21 121.0(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C18 120.9(3) . 1_544 ?
C28 C27 C18 120.9(3) . 1_544 ?
C27 C28 C24 120.9(3) . . ?
N2 C29 C30 123.6(3) . . ?
C29 C30 C31 120.0(3) . . ?
C32 C31 C30 116.4(3) . . ?
C32 C31 C34 122.1(3) . . ?
C30 C31 C34 121.6(3) . . ?
C33 C32 C31 120.1(3) . . ?
N2 C33 C32 123.3(3) . . ?
C35 C34 C39 118.8(3) . . ?
C35 C34 C31 120.2(3) . . ?
C39 C34 C31 120.9(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C37 121.1(3) . . ?
C38 C37 C36 117.9(3) . . ?
C38 C37 C40 123.4(3) . . ?
C36 C37 C40 118.7(3) . . ?
C39 C38 C37 120.8(3) . . ?
C38 C39 C34 121.0(3) . . ?
C41 C40 C42 118.2(3) . 2_765 ?
C41 C40 C37 119.6(3) . . ?
C42 C40 C37 122.0(3) 2_765 . ?
C42 C41 C40 121.9(3) . . ?
O2 C42 C41 123.4(3) . . ?
O2 C42 C40 116.8(3) . 2_765 ?
C41 C42 C40 119.8(3) . 2_765 ?
O2 C43 C44 109.2(3) . . ?
C43 C44 C45 110.6(4) . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 C46A 33.4(7) . . ?
C44 C45 C46A 100.5(8) . . ?
C45 C46 C47 113.5(5) . . ?
C46 C47 C48 113.0(5) . . ?
C47A C46A C45 111.2(14) . . ?
C46A C47A C48A 114.7(18) . . ?
O3 C49 C50 107.0(3) . . ?
C51 C50 C49 112.8(3) . . ?
C50 C51 C52 114.2(3) . . ?
C53 C52 C51 115.7(4) . . ?
C52 C53 C54 111.6(4) . . ?
O1 C55 C56 108.3(3) . . ?
C55 C56 C57 114.5(3) . . ?
C58 C57 C56 113.5(3) . . ?
C59 C58 C57 115.5(4) . . ?
C60 C59 C58 113.3(4) . . ?
C2S C1S C4S 122.0(5) . . ?
C1S C2S C7S 118.7(4) . . ?
C1S C2S C6S 121.2(5) . . ?
C7S C2S C6S 120.1(5) . . ?
C7S C3S C8S 117.4(5) . . ?
C7S C3S C5S 121.0(5) . . ?
C8S C3S C5S 121.6(4) . . ?
C1S C4S C8S 118.2(5) . . ?
C1S C4S C9S 120.6(5) . . ?
C8S C4S C9S 121.2(4) . . ?
C2S C7S C3S 121.7(5) . . ?
C4S C8S C3S 122.0(4) . . ?
C1 N1 C5 116.1(3) . . ?
C1 N1 Ni1 125.0(2) . . ?
C5 N1 Ni1 118.7(2) . . ?
C29 N2 C33 116.5(3) . . ?
C29 N2 Ni1 119.5(2) . . ?
C33 N2 Ni1 123.9(2) . . ?
C19 N3 C23 116.0(3) . . ?
C19 N3 Ni1 125.1(2) . . ?
C23 N3 Ni1 119.0(2) . . ?
O7A Ni1 O4 171.5(2) . . ?
O7A Ni1 N2 96.25(19) . . ?
O4 Ni1 N2 92.13(18) . . ?
O7A Ni1 N1 87.16(19) . . ?
O4 Ni1 N1 91.55(18) . . ?
N2 Ni1 N1 88.22(10) . . ?
O7A Ni1 N3 88.6(2) . . ?
O4 Ni1 N3 92.57(18) . . ?
N2 Ni1 N3 92.47(10) . . ?
N1 Ni1 N3 175.79(12) . . ?
O7A Ni1 O9 60.1(2) . . ?
O4 Ni1 O9 111.4(2) . . ?
N2 Ni1 O9 156.22(19) . . ?
N1 Ni1 O9 87.73(14) . . ?
N3 Ni1 O9 89.98(14) . . ?
O7A Ni1 O6A 110.9(2) . . ?
O4 Ni1 O6A 60.6(2) . . ?
N2 Ni1 O6A 152.75(17) . . ?
N1 Ni1 O6A 91.33(15) . . ?
N3 Ni1 O6A 89.96(15) . . ?
O9 Ni1 O6A 50.8(2) . . ?
O7A Ni1 O7 1.6(3) . . ?
O4 Ni1 O7 170.3(2) . . ?
N2 Ni1 O7 97.11(15) . . ?
N1 Ni1 O7 85.86(15) . . ?
N3 Ni1 O7 89.93(15) . . ?
O9 Ni1 O7 59.2(2) . . ?
O6A Ni1 O7 110.04(19) . . ?
O7A Ni1 O4A 169.9(2) . . ?
O4 Ni1 O4A 1.8(3) . . ?
N2 Ni1 O4A 93.8(2) . . ?
N1 Ni1 O4A 92.24(19) . . ?
N3 Ni1 O4A 91.86(19) . . ?
O9 Ni1 O4A 109.8(2) . . ?
O6A Ni1 O4A 59.0(2) . . ?
O7 Ni1 O4A 168.9(2) . . ?
C14 O1 C55 117.0(2) . . ?
C42 O2 C43 118.0(2) . . ?
C17 O3 C49 118.8(2) . . ?
O8 N5 O9 124.1(11) . . ?
O8 N5 O7 119.3(10) . . ?
O9 N5 O7 116.6(9) . . ?
N5 O7 Ni1 88.8(6) . . ?
N5 O9 Ni1 95.1(6) . . ?
O5 N4 O6 122.5(14) . . ?
O5 N4 O4 119.2(13) . . ?
O6 N4 O4 117.8(11) . . ?
N4 O4 Ni1 124.6(7) . . ?
O9A N5A O8A 122.2(11) . . ?
O9A N5A O7A 116.4(9) . . ?
O8A N5A O7A 121.4(10) . . ?
N5A O7A Ni1 122.9(6) . . ?
O5A N4A O6A 120.2(11) . . ?
O5A N4A O4A 121.0(10) . . ?
O6A N4A O4A 118.6(9) . . ?
N4A O4A Ni1 89.5(6) . . ?
N4A O6A Ni1 92.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.4(6) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C1 C2 C3 C6 -176.4(3) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C6 C3 C4 C5 176.0(3) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C2 C3 C6 C11 158.9(4) . . . . ?
C4 C3 C6 C11 -19.8(5) . . . . ?
C2 C3 C6 C7 -19.3(5) . . . . ?
C4 C3 C6 C7 162.1(3) . . . . ?
C11 C6 C7 C8 -0.5(5) . . . . ?
C3 C6 C7 C8 177.7(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C7 C8 C9 C12 -178.8(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C12 C9 C10 C11 179.1(3) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C7 C6 C11 C10 0.8(5) . . . . ?
C3 C6 C11 C10 -177.4(3) . . . . ?
C10 C9 C12 C13 128.9(4) . . . . ?
C8 C9 C12 C13 -52.1(5) . . . . ?
C10 C9 C12 C17 -54.1(5) . . . . ?
C8 C9 C12 C17 124.9(4) . . . . ?
C17 C12 C13 C14 -1.8(5) . . . . ?
C9 C12 C13 C14 175.2(3) . . . . ?
C12 C13 C14 O1 178.3(3) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
O1 C14 C15 C16 -176.0(3) . . . . ?
C13 C14 C15 C16 3.4(5) . . . . ?
O1 C14 C15 C18 7.1(5) . . . . ?
C13 C14 C15 C18 -173.4(3) . . . . ?
C14 C15 C16 C17 -2.7(5) . . . . ?
C18 C15 C16 C17 174.2(3) . . . . ?
C15 C16 C17 O3 -176.3(3) . . . . ?
C15 C16 C17 C12 -0.2(5) . . . . ?
C13 C12 C17 O3 178.9(3) . . . . ?
C9 C12 C17 O3 1.9(5) . . . . ?
C13 C12 C17 C16 2.5(5) . . . . ?
C9 C12 C17 C16 -174.4(3) . . . . ?
C14 C15 C18 C27 -133.7(4) . . . 1_566 ?
C16 C15 C18 C27 49.5(5) . . . 1_566 ?
C14 C15 C18 C26 48.3(5) . . . 1_566 ?
C16 C15 C18 C26 -128.5(4) . . . 1_566 ?
N3 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 C22 1.2(5) . . . . ?
C19 C20 C21 C24 -175.4(3) . . . . ?
C20 C21 C22 C23 -2.0(5) . . . . ?
C24 C21 C22 C23 174.7(3) . . . . ?
C21 C22 C23 N3 1.6(6) . . . . ?
C22 C21 C24 C28 30.4(5) . . . . ?
C20 C21 C24 C28 -153.1(3) . . . . ?
C22 C21 C24 C25 -145.9(3) . . . . ?
C20 C21 C24 C25 30.6(5) . . . . ?
C28 C24 C25 C26 -3.7(5) . . . . ?
C21 C24 C25 C26 172.8(3) . . . . ?
C24 C25 C26 C18 1.5(5) . . . 1_544 ?
C18 C27 C28 C24 -0.1(5) 1_544 . . . ?
C25 C24 C28 C27 2.9(5) . . . . ?
C21 C24 C28 C27 -173.5(3) . . . . ?
N2 C29 C30 C31 -1.5(5) . . . . ?
C29 C30 C31 C32 2.1(5) . . . . ?
C29 C30 C31 C34 -178.1(3) . . . . ?
C30 C31 C32 C33 -0.5(5) . . . . ?
C34 C31 C32 C33 179.8(3) . . . . ?
C31 C32 C33 N2 -2.0(5) . . . . ?
C32 C31 C34 C35 147.5(4) . . . . ?
C30 C31 C34 C35 -32.2(5) . . . . ?
C32 C31 C34 C39 -34.8(5) . . . . ?
C30 C31 C34 C39 145.5(3) . . . . ?
C39 C34 C35 C36 -1.0(5) . . . . ?
C31 C34 C35 C36 176.7(3) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C38 2.3(5) . . . . ?
C35 C36 C37 C40 -177.8(3) . . . . ?
C36 C37 C38 C39 -1.8(5) . . . . ?
C40 C37 C38 C39 178.3(3) . . . . ?
C37 C38 C39 C34 -0.2(5) . . . . ?
C35 C34 C39 C38 1.6(5) . . . . ?
C31 C34 C39 C38 -176.2(3) . . . . ?
C38 C37 C40 C41 138.3(3) . . . . ?
C36 C37 C40 C41 -41.6(5) . . . . ?
C38 C37 C40 C42 -45.5(5) . . . 2_765 ?
C36 C37 C40 C42 134.6(4) . . . 2_765 ?
C42 C40 C41 C42 -1.0(6) 2_765 . . . ?
C37 C40 C41 C42 175.3(3) . . . . ?
C40 C41 C42 O2 -179.0(3) . . . . ?
C40 C41 C42 C40 1.0(6) . . . 2_765 ?
O2 C43 C44 C45 -179.8(4) . . . . ?
C43 C44 C45 C46 161.0(5) . . . . ?
C43 C44 C45 C46A -169.8(9) . . . . ?
C44 C45 C46 C47 179.6(5) . . . . ?
C46A C45 C46 C47 119.2(15) . . . . ?
C45 C46 C47 C48 -179.5(6) . . . . ?
C46 C45 C46A C47A -46.8(13) . . . . ?
C44 C45 C46A C47A -176.7(14) . . . . ?
C45 C46A C47A C48A 59(2) . . . . ?
O3 C49 C50 C51 63.7(4) . . . . ?
C49 C50 C51 C52 -179.4(4) . . . . ?
C50 C51 C52 C53 65.5(5) . . . . ?
C51 C52 C53 C54 170.7(4) . . . . ?
O1 C55 C56 C57 -53.9(4) . . . . ?
C55 C56 C57 C58 -169.6(3) . . . . ?
C56 C57 C58 C59 -177.3(4) . . . . ?
C57 C58 C59 C60 -66.2(5) . . . . ?
C4S C1S C2S C7S 0.5(6) . . . . ?
C4S C1S C2S C6S -178.8(4) . . . . ?
C2S C1S C4S C8S -0.7(6) . . . . ?
C2S C1S C4S C9S 176.9(4) . . . . ?
C1S C2S C7S C3S 0.2(6) . . . . ?
C6S C2S C7S C3S 179.6(4) . . . . ?
C8S C3S C7S C2S -0.8(6) . . . . ?
C5S C3S C7S C2S 179.7(4) . . . . ?
C1S C4S C8S C3S 0.1(6) . . . . ?
C9S C4S C8S C3S -177.4(4) . . . . ?
C7S C3S C8S C4S 0.6(6) . . . . ?
C5S C3S C8S C4S -179.9(4) . . . . ?
C2 C1 N1 C5 -2.7(5) . . . . ?
C2 C1 N1 Ni1 172.3(3) . . . . ?
C4 C5 N1 C1 2.3(5) . . . . ?
C4 C5 N1 Ni1 -173.0(3) . . . . ?
C30 C29 N2 C33 -0.9(5) . . . . ?
C30 C29 N2 Ni1 178.0(3) . . . . ?
C32 C33 N2 C29 2.7(5) . . . . ?
C32 C33 N2 Ni1 -176.1(2) . . . . ?
C20 C19 N3 C23 -0.8(5) . . . . ?
C20 C19 N3 Ni1 178.8(3) . . . . ?
C22 C23 N3 C19 -0.1(5) . . . . ?
C22 C23 N3 Ni1 -179.8(3) . . . . ?
C29 N2 Ni1 O7A 163.0(3) . . . . ?
C33 N2 Ni1 O7A -18.2(3) . . . . ?
C29 N2 Ni1 O4 -15.4(3) . . . . ?
C33 N2 Ni1 O4 163.4(3) . . . . ?
C29 N2 Ni1 N1 76.1(2) . . . . ?
C33 N2 Ni1 N1 -105.1(3) . . . . ?
C29 N2 Ni1 N3 -108.1(2) . . . . ?
C33 N2 Ni1 N3 70.7(3) . . . . ?
C29 N2 Ni1 O9 156.4(3) . . . . ?
C33 N2 Ni1 O9 -24.8(5) . . . . ?
C29 N2 Ni1 O6A -13.3(4) . . . . ?
C33 N2 Ni1 O6A 165.4(3) . . . . ?
C29 N2 Ni1 O7 161.7(3) . . . . ?
C33 N2 Ni1 O7 -19.5(3) . . . . ?
C29 N2 Ni1 O4A -16.0(3) . . . . ?
C33 N2 Ni1 O4A 162.7(3) . . . . ?
C1 N1 Ni1 O7A 138.5(3) . . . . ?
C5 N1 Ni1 O7A -46.6(3) . . . . ?
C1 N1 Ni1 O4 -33.0(3) . . . . ?
C5 N1 Ni1 O4 141.8(3) . . . . ?
C1 N1 Ni1 N2 -125.1(3) . . . . ?
C5 N1 Ni1 N2 49.8(3) . . . . ?
C1 N1 Ni1 N3 135.4(13) . . . . ?
C5 N1 Ni1 N3 -49.8(15) . . . . ?
C1 N1 Ni1 O9 78.3(3) . . . . ?
C5 N1 Ni1 O9 -106.8(3) . . . . ?
C1 N1 Ni1 O6A 27.6(3) . . . . ?
C5 N1 Ni1 O6A -157.5(3) . . . . ?
C1 N1 Ni1 O7 137.6(3) . . . . ?
C5 N1 Ni1 O7 -47.5(3) . . . . ?
C1 N1 Ni1 O4A -31.4(3) . . . . ?
C5 N1 Ni1 O4A 143.5(3) . . . . ?
C19 N3 Ni1 O7A -141.4(3) . . . . ?
C23 N3 Ni1 O7A 38.2(3) . . . . ?
C19 N3 Ni1 O4 30.2(3) . . . . ?
C23 N3 Ni1 O4 -150.2(3) . . . . ?
C19 N3 Ni1 N2 122.4(3) . . . . ?
C23 N3 Ni1 N2 -58.0(3) . . . . ?
C19 N3 Ni1 N1 -138.2(13) . . . . ?
C23 N3 Ni1 N1 41.4(15) . . . . ?
C19 N3 Ni1 O9 -81.2(3) . . . . ?
C23 N3 Ni1 O9 98.4(3) . . . . ?
C19 N3 Ni1 O6A -30.4(3) . . . . ?
C23 N3 Ni1 O6A 149.2(3) . . . . ?
C19 N3 Ni1 O7 -140.4(3) . . . . ?
C23 N3 Ni1 O7 39.2(3) . . . . ?
C19 N3 Ni1 O4A 28.5(3) . . . . ?
C23 N3 Ni1 O4A -151.8(3) . . . . ?
C13 C14 O1 C55 16.0(5) . . . . ?
C15 C14 O1 C55 -164.6(3) . . . . ?
C56 C55 O1 C14 169.3(3) . . . . ?
C41 C42 O2 C43 4.8(5) . . . . ?
C40 C42 O2 C43 -175.2(3) 2_765 . . . ?
C44 C43 O2 C42 163.6(3) . . . . ?
C16 C17 O3 C49 -5.2(5) . . . . ?
C12 C17 O3 C49 178.6(3) . . . . ?
C50 C49 O3 C17 -180.0(3) . . . . ?
O8 N5 O7 Ni1 174.3(9) . . . . ?
O9 N5 O7 Ni1 -4.9(8) . . . . ?
O7A Ni1 O7 N5 128(10) . . . . ?
O4 Ni1 O7 N5 -12.1(14) . . . . ?
N2 Ni1 O7 N5 -174.6(5) . . . . ?
N1 Ni1 O7 N5 -86.9(5) . . . . ?
N3 Ni1 O7 N5 92.9(5) . . . . ?
O9 Ni1 O7 N5 2.9(5) . . . . ?
O6A Ni1 O7 N5 3.0(6) . . . . ?
O4A Ni1 O7 N5 -6.4(13) . . . . ?
O8 N5 O9 Ni1 -174.1(10) . . . . ?
O7 N5 O9 Ni1 5.1(9) . . . . ?
O7A Ni1 O9 N5 -4.6(6) . . . . ?
O4 Ni1 O9 N5 174.2(6) . . . . ?
N2 Ni1 O9 N5 3.0(7) . . . . ?
N1 Ni1 O9 N5 83.4(5) . . . . ?
N3 Ni1 O9 N5 -93.1(5) . . . . ?
O6A Ni1 O9 N5 177.0(6) . . . . ?
O7 Ni1 O9 N5 -3.1(5) . . . . ?
O4A Ni1 O9 N5 175.0(6) . . . . ?
O5 N4 O4 Ni1 -177.3(12) . . . . ?
O6 N4 O4 Ni1 -5(2) . . . . ?
O7A Ni1 O4 N4 9(2) . . . . ?
N2 Ni1 O4 N4 178.4(10) . . . . ?
N1 Ni1 O4 N4 90.1(10) . . . . ?
N3 Ni1 O4 N4 -89.0(10) . . . . ?
O9 Ni1 O4 N4 2.0(10) . . . . ?
O6A Ni1 O4 N4 -0.5(9) . . . . ?
O7 Ni1 O4 N4 15.8(17) . . . . ?
O4A Ni1 O4 N4 -22(9) . . . . ?
O9A N5A O7A Ni1 -32.8(14) . . . . ?
O8A N5A O7A Ni1 147.1(9) . . . . ?
O4 Ni1 O7A N5A 11(2) . . . . ?
N2 Ni1 O7A N5A -158.0(7) . . . . ?
N1 Ni1 O7A N5A -70.1(7) . . . . ?
N3 Ni1 O7A N5A 109.6(7) . . . . ?
O9 Ni1 O7A N5A 18.9(7) . . . . ?
O6A Ni1 O7A N5A 20.2(8) . . . . ?
O7 Ni1 O7A N5A -35(9) . . . . ?
O4A Ni1 O7A N5A 16.7(17) . . . . ?
O5A N4A O4A Ni1 -178.8(13) . . . . ?
O6A N4A O4A Ni1 6.5(12) . . . . ?
O7A Ni1 O4A N4A 0.0(17) . . . . ?
O4 Ni1 O4A N4A 154(10) . . . . ?
N2 Ni1 O4A N4A 174.7(7) . . . . ?
N1 Ni1 O4A N4A 86.3(8) . . . . ?
N3 Ni1 O4A N4A -92.7(8) . . . . ?
O9 Ni1 O4A N4A -2.1(8) . . . . ?
O6A Ni1 O4A N4A -3.9(7) . . . . ?
O7 Ni1 O4A N4A 6.4(15) . . . . ?
O5A N4A O6A Ni1 178.6(13) . . . . ?
O4A N4A O6A Ni1 -6.7(13) . . . . ?
O7A Ni1 O6A N4A -175.4(7) . . . . ?
O4 Ni1 O6A N4A 3.1(7) . . . . ?
N2 Ni1 O6A N4A 0.8(8) . . . . ?
N1 Ni1 O6A N4A -87.9(7) . . . . ?
N3 Ni1 O6A N4A 96.1(7) . . . . ?
O9 Ni1 O6A N4A -173.9(8) . . . . ?
O7 Ni1 O6A N4A -174.0(7) . . . . ?
O4A Ni1 O6A N4A 3.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.891
_diffrn_reflns_theta_full        28.84
_diffrn_measured_fraction_theta_full 0.891
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.093