# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Satoru Hiroto'
_publ_contact_author_email       hiroto@apchem.nagoya-u.ac.jp
loop_
_publ_author_name
'Satoru Hiroto'
'Katsuya Suzuki'
'Hiroki Kamiya'
'Hiroshi Shinokubo'

data_x21hiro
_database_code_depnum_ccdc_archive 'CCDC 820786'
#TrackingRef '4958_web_deposit_cif_file_0_SatoruHiroto_1302142276.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140.63 H161.97 F6 N9 Ni2 O6.09'
_chemical_formula_weight         2307.22

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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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                   17.203(5)
_cell_length_b                   17.778(5)
_cell_length_c                   24.873(5)
_cell_angle_alpha                88.392(5)
_cell_angle_beta                 70.931(5)
_cell_angle_gamma                68.140(5)
_cell_volume                     6635(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    6824
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.27

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2455
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_T_max  0.9337
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37160
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             23123
_reflns_number_gt                17491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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.
;

_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^)+(0.1246P)^2^+28.4948P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23123
_refine_ls_number_parameters     1671
_refine_ls_number_restraints     2431
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0909
_refine_ls_wR_factor_ref         0.2749
_refine_ls_wR_factor_gt          0.2512
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.082
_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
C1A C 0.7410(3) -0.0985(3) 0.1897(2) 0.0214(9) Uani 1 1 d U . .
C2A C 0.7339(3) -0.1639(3) 0.2228(2) 0.0215(9) Uani 1 1 d U . .
C3A C 0.6452(3) -0.1456(3) 0.2503(2) 0.0230(10) Uani 1 1 d U . .
H3A H 0.6197 -0.1767 0.2767 0.028 Uiso 1 1 calc R . .
C4A C 0.5981(3) -0.0707(3) 0.2320(2) 0.0228(10) Uani 1 1 d U . .
C5A C 0.5052(3) -0.0361(3) 0.2463(2) 0.0238(10) Uani 1 1 d U . .
C6A C 0.4666(3) 0.0236(3) 0.2163(2) 0.0261(10) Uani 1 1 d U . .
C7A C 0.3763(4) 0.0451(4) 0.2161(2) 0.0341(12) Uani 1 1 d U . .
H7A H 0.3326 0.0274 0.2407 0.041 Uiso 1 1 calc R . .
C8A C 0.3662(3) 0.0944(4) 0.1749(2) 0.0347(12) Uani 1 1 d U . .
H8A H 0.3150 0.1164 0.1637 0.042 Uiso 1 1 calc R . .
C9A C 0.4486(3) 0.1075(3) 0.1506(2) 0.0267(10) Uani 1 1 d U . .
C10A C 0.4603(3) 0.1632(3) 0.1110(2) 0.0258(10) Uani 1 1 d U . .
C11A C 0.5316(3) 0.1870(3) 0.0996(2) 0.0250(10) Uani 1 1 d U . .
C12A C 0.5366(4) 0.2577(3) 0.0716(2) 0.0336(12) Uani 1 1 d U . .
H12A H 0.4970 0.2908 0.0535 0.040 Uiso 1 1 calc R . .
C13A C 0.6076(4) 0.2680(3) 0.0759(2) 0.0339(12) Uani 1 1 d U . .
H13A H 0.6259 0.3115 0.0632 0.041 Uiso 1 1 calc R . .
C14A C 0.6509(3) 0.2012(3) 0.1033(2) 0.0244(10) Uani 1 1 d U . .
C15A C 0.7343(3) 0.1847(3) 0.1077(2) 0.0226(10) Uani 1 1 d U . .
C16A C 0.7838(3) 0.1090(3) 0.1198(2) 0.0225(10) Uani 1 1 d U . .
C17A C 0.8771(3) 0.0798(3) 0.1124(2) 0.0306(11) Uani 1 1 d U . .
H17A H 0.9139 0.1104 0.1026 0.037 Uiso 1 1 calc R . .
C18A C 0.9022(4) 0.0011(3) 0.1219(2) 0.0321(12) Uani 1 1 d U . .
H18A H 0.9608 -0.0354 0.1183 0.039 Uiso 1 1 calc R . .
C19A C 0.8239(3) -0.0176(3) 0.1385(2) 0.0254(10) Uani 1 1 d U . .
C20A C 0.8202(3) -0.0886(3) 0.1597(2) 0.0237(10) Uani 1 1 d U . .
H20A H 0.8747 -0.1339 0.1536 0.028 Uiso 1 1 calc R . .
C21A C 0.4487(3) -0.0700(3) 0.2912(2) 0.0250(10) Uani 1 1 d U . .
C22A C 0.3859(3) -0.0192(3) 0.3403(2) 0.0278(11) Uani 1 1 d U . .
H22A H 0.3783 0.0363 0.3439 0.033 Uiso 1 1 calc R . .
C23A C 0.3342(3) -0.0488(3) 0.3842(2) 0.0291(11) Uani 1 1 d U . .
C24A C 0.3490(4) -0.1310(3) 0.3779(2) 0.0305(11) Uani 1 1 d U . .
H24A H 0.3161 -0.1526 0.4082 0.037 Uiso 1 1 calc R . .
C25A C 0.4102(3) -0.1830(3) 0.3291(2) 0.0294(11) Uani 1 1 d U . .
C26A C 0.4586(3) -0.1512(3) 0.2850(2) 0.0282(11) Uani 1 1 d U . .
H26A H 0.4987 -0.1849 0.2506 0.034 Uiso 1 1 calc R . .
C27A C 0.2666(4) 0.0070(4) 0.4397(2) 0.0377(13) Uani 1 1 d U . .
C28A C 0.2313(4) 0.0959(4) 0.4291(3) 0.0457(15) Uani 1 1 d U . .
H28A H 0.1843 0.1282 0.4640 0.069 Uiso 1 1 calc R . .
H28B H 0.2070 0.1013 0.3980 0.069 Uiso 1 1 calc R . .
H28C H 0.2799 0.1157 0.4185 0.069 Uiso 1 1 calc R . .
C29A C 0.3144(6) -0.0031(5) 0.4828(3) 0.065(2) Uani 1 1 d U . .
H29A H 0.3631 0.0163 0.4683 0.097 Uiso 1 1 calc R . .
H29B H 0.3387 -0.0607 0.4887 0.097 Uiso 1 1 calc R . .
H29C H 0.2722 0.0288 0.5192 0.097 Uiso 1 1 calc R . .
C30A C 0.1855(5) -0.0176(5) 0.4639(4) 0.073(2) Uani 1 1 d U . .
H30A H 0.1413 0.0206 0.4971 0.109 Uiso 1 1 calc R . .
H30B H 0.2049 -0.0728 0.4754 0.109 Uiso 1 1 calc R . .
H30C H 0.1588 -0.0162 0.4344 0.109 Uiso 1 1 calc R . .
C31A C 0.4269(4) -0.2743(4) 0.3257(3) 0.0379(13) Uani 1 1 d U . .
C32A C 0.3374(4) -0.2842(4) 0.3415(3) 0.0508(17) Uani 1 1 d U . .
H32A H 0.3053 -0.2550 0.3164 0.076 Uiso 1 1 calc R . .
H32B H 0.3016 -0.2618 0.3814 0.076 Uiso 1 1 calc R . .
H32C H 0.3481 -0.3422 0.3370 0.076 Uiso 1 1 calc R . .
C33A C 0.4864(5) -0.3185(4) 0.2668(3) 0.064(2) Uani 1 1 d U . .
H33A H 0.4990 -0.3769 0.2676 0.096 Uiso 1 1 calc R . .
H33B H 0.5424 -0.3100 0.2557 0.096 Uiso 1 1 calc R . .
H33C H 0.4564 -0.2971 0.2391 0.096 Uiso 1 1 calc R . .
C34A C 0.4722(5) -0.3126(5) 0.3693(4) 0.064(2) Uani 1 1 d U . .
H34A H 0.4766 -0.3690 0.3716 0.096 Uiso 1 1 calc R . .
H34B H 0.4369 -0.2814 0.4070 0.096 Uiso 1 1 calc R . .
H34C H 0.5321 -0.3117 0.3571 0.096 Uiso 1 1 calc R . .
C35A C 0.3921(3) 0.2031(3) 0.0837(2) 0.0269(10) Uani 1 1 d U . .
C36A C 0.3089(4) 0.2617(3) 0.1148(2) 0.0341(12) Uani 1 1 d U . .
H36A H 0.2951 0.2760 0.1543 0.041 Uiso 1 1 calc R . .
C37A C 0.2458(4) 0.2996(4) 0.0888(3) 0.0403(13) Uani 1 1 d U A .
C38A C 0.2682(4) 0.2771(3) 0.0310(2) 0.0353(12) Uani 1 1 d U . .
H38A H 0.2257 0.3026 0.0128 0.042 Uiso 1 1 calc R . .
C39A C 0.3505(3) 0.2187(3) -0.0016(2) 0.0289(11) Uani 1 1 d U . .
C40A C 0.4117(3) 0.1825(3) 0.0256(2) 0.0258(10) Uani 1 1 d U . .
H40A H 0.4683 0.1426 0.0043 0.031 Uiso 1 1 calc R . .
C41A C 0.1553(5) 0.3645(5) 0.1235(3) 0.0650(19) Uani 1 1 d U . .
C42A C 0.1201(9) 0.3497(10) 0.1812(6) 0.093(4) Uani 0.713(11) 1 d PU A 1
H71 H 0.0626 0.3941 0.2003 0.139 Uiso 0.713(11) 1 calc PR A 1
H72 H 0.1616 0.3469 0.2011 0.139 Uiso 0.713(11) 1 calc PR A 1
H73 H 0.1119 0.2980 0.1818 0.139 Uiso 0.713(11) 1 calc PR A 1
C43A C 0.1749(9) 0.4460(9) 0.1282(7) 0.093(4) Uani 0.713(11) 1 d PU A 1
H74 H 0.1210 0.4891 0.1535 0.140 Uiso 0.713(11) 1 calc PR A 1
H75 H 0.1924 0.4641 0.0901 0.140 Uiso 0.713(11) 1 calc PR A 1
H76 H 0.2232 0.4341 0.1438 0.140 Uiso 0.713(11) 1 calc PR A 1
C44A C 0.0894(8) 0.3913(9) 0.0928(6) 0.080(4) Uani 0.713(11) 1 d PU A 1
H77 H 0.0780 0.3445 0.0828 0.120 Uiso 0.713(11) 1 calc PR A 1
H78 H 0.1134 0.4142 0.0579 0.120 Uiso 0.713(11) 1 calc PR A 1
H79 H 0.0336 0.4329 0.1177 0.120 Uiso 0.713(11) 1 calc PR A 1
C45A C 0.3711(4) 0.1969(4) -0.0651(2) 0.0371(13) Uani 1 1 d U . .
C46A C 0.2994(5) 0.1728(6) -0.0730(3) 0.064(2) Uani 1 1 d U . .
H46A H 0.2972 0.1253 -0.0525 0.096 Uiso 1 1 calc R . .
H46B H 0.3130 0.1591 -0.1139 0.096 Uiso 1 1 calc R . .
H46C H 0.2415 0.2183 -0.0579 0.096 Uiso 1 1 calc R . .
C47A C 0.3708(5) 0.2720(5) -0.0965(3) 0.0592(19) Uani 1 1 d U . .
H47A H 0.3775 0.2605 -0.1365 0.089 Uiso 1 1 calc R . .
H47B H 0.4204 0.2858 -0.0952 0.089 Uiso 1 1 calc R . .
H47C H 0.3144 0.3180 -0.0781 0.089 Uiso 1 1 calc R . .
C48A C 0.4620(5) 0.1279(5) -0.0937(3) 0.061(2) Uani 1 1 d U . .
H48A H 0.4658 0.0800 -0.0726 0.091 Uiso 1 1 calc R . .
H48B H 0.5093 0.1458 -0.0934 0.091 Uiso 1 1 calc R . .
H48C H 0.4690 0.1139 -0.1332 0.091 Uiso 1 1 calc R . .
C49A C 0.7735(3) 0.2485(3) 0.0948(2) 0.0256(10) Uani 1 1 d U . .
C50A C 0.7380(4) 0.3168(3) 0.1349(2) 0.0286(11) Uani 1 1 d U . .
H50A H 0.6896 0.3222 0.1689 0.034 Uiso 1 1 calc R . .
C51A C 0.7733(4) 0.3772(3) 0.1252(2) 0.0319(11) Uani 1 1 d U . .
C52A C 0.8442(4) 0.3666(3) 0.0745(2) 0.0315(11) Uani 1 1 d U . .
H52A H 0.8685 0.4074 0.0675 0.038 Uiso 1 1 calc R . .
C53A C 0.8807(4) 0.3007(3) 0.0342(2) 0.0315(11) Uani 1 1 d U . .
C54A C 0.8441(4) 0.2403(3) 0.0448(2) 0.0283(11) Uani 1 1 d U . .
H54A H 0.8679 0.1940 0.0177 0.034 Uiso 1 1 calc R . .
C55A C 0.7378(5) 0.4520(4) 0.1690(3) 0.0439(14) Uani 1 1 d U . .
C56A C 0.6628(5) 0.4511(4) 0.2228(3) 0.0578(19) Uani 1 1 d U . .
H56A H 0.6115 0.4540 0.2125 0.087 Uiso 1 1 calc R . .
H56B H 0.6452 0.4981 0.2502 0.087 Uiso 1 1 calc R . .
H56C H 0.6836 0.4007 0.2402 0.087 Uiso 1 1 calc R . .
C57A C 0.8144(5) 0.4540(5) 0.1879(3) 0.062(2) Uani 1 1 d U . .
H57A H 0.8404 0.4025 0.2028 0.093 Uiso 1 1 calc R . .
H57B H 0.7909 0.4993 0.2179 0.093 Uiso 1 1 calc R . .
H57C H 0.8602 0.4615 0.1550 0.093 Uiso 1 1 calc R . .
C58A C 0.7026(6) 0.5289(4) 0.1412(4) 0.071(2) Uani 1 1 d U . .
H58A H 0.7499 0.5302 0.1065 0.106 Uiso 1 1 calc R . .
H58B H 0.6832 0.5769 0.1681 0.106 Uiso 1 1 calc R . .
H58C H 0.6520 0.5291 0.1312 0.106 Uiso 1 1 calc R . .
C59A C 0.9616(4) 0.2874(4) -0.0206(3) 0.0420(14) Uani 1 1 d U . .
C60A C 1.0419(5) 0.2122(5) -0.0161(3) 0.062(2) Uani 1 1 d U . .
H60A H 1.0298 0.1628 -0.0177 0.093 Uiso 1 1 calc R . .
H60B H 1.0506 0.2192 0.0202 0.093 Uiso 1 1 calc R . .
H60C H 1.0958 0.2072 -0.0480 0.093 Uiso 1 1 calc R . .
C61A C 0.9919(6) 0.3578(5) -0.0267(4) 0.071(2) Uani 1 1 d U . .
H61A H 1.0501 0.3420 -0.0571 0.106 Uiso 1 1 calc R . .
H61B H 0.9968 0.3721 0.0095 0.106 Uiso 1 1 calc R . .
H61C H 0.9484 0.4049 -0.0365 0.106 Uiso 1 1 calc R . .
C62A C 0.9426(5) 0.2676(5) -0.0729(3) 0.0594(19) Uani 1 1 d U . .
H62A H 0.8892 0.3118 -0.0753 0.089 Uiso 1 1 calc R . .
H62B H 0.9329 0.2165 -0.0696 0.089 Uiso 1 1 calc R . .
H62C H 0.9935 0.2618 -0.1074 0.089 Uiso 1 1 calc R . .
C1B C 0.8380(3) -0.1030(3) 0.3026(2) 0.0206(9) Uani 1 1 d U . .
C2B C 0.8980(3) -0.1704(3) 0.2586(2) 0.0219(10) Uani 1 1 d U . .
C3B C 0.9724(3) -0.1546(3) 0.2339(2) 0.0231(10) Uani 1 1 d U . .
H3B H 1.0235 -0.1871 0.2030 0.028 Uiso 1 1 calc R . .
C4B C 0.9602(3) -0.0799(3) 0.2628(2) 0.0217(10) Uani 1 1 d U . .
C5B C 1.0253(3) -0.0473(3) 0.2525(2) 0.0241(10) Uani 1 1 d U . .
C6B C 1.0156(3) 0.0130(3) 0.2907(2) 0.0269(10) Uani 1 1 d U . .
C7B C 1.0894(4) 0.0324(4) 0.2923(2) 0.0363(12) Uani 1 1 d U . .
H7B H 1.1478 0.0129 0.2649 0.044 Uiso 1 1 calc R . .
C8B C 1.0596(4) 0.0831(4) 0.3402(2) 0.0332(12) Uani 1 1 d U . .
H8B H 1.0936 0.1043 0.3539 0.040 Uiso 1 1 calc R . .
C9B C 0.9652(3) 0.0993(3) 0.3672(2) 0.0271(10) Uani 1 1 d U . .
C10B C 0.9079(3) 0.1574(3) 0.4135(2) 0.0254(10) Uani 1 1 d U . .
C11B C 0.8163(3) 0.1830(3) 0.4294(2) 0.0240(10) Uani 1 1 d U . .
C12B C 0.7537(4) 0.2554(3) 0.4664(2) 0.0292(11) Uani 1 1 d U . .
H12B H 0.7670 0.2890 0.4881 0.035 Uiso 1 1 calc R . .
C13B C 0.6722(4) 0.2673(3) 0.4648(2) 0.0303(11) Uani 1 1 d U . .
H13B H 0.6181 0.3120 0.4836 0.036 Uiso 1 1 calc R . .
C14B C 0.6831(3) 0.1990(3) 0.4290(2) 0.0235(10) Uani 1 1 d U . .
C15B C 0.6120(3) 0.1844(3) 0.4236(2) 0.0243(10) Uani 1 1 d U . .
C16B C 0.6251(3) 0.1080(3) 0.4012(2) 0.0230(10) Uani 1 1 d U . .
C17B C 0.5548(3) 0.0802(3) 0.4050(2) 0.0281(11) Uani 1 1 d U . .
H17B H 0.4926 0.1121 0.4188 0.034 Uiso 1 1 calc R . .
C18B C 0.5938(3) 0.0006(3) 0.3853(2) 0.0290(11) Uani 1 1 d U . .
H18B H 0.5645 -0.0351 0.3846 0.035 Uiso 1 1 calc R . .
C19B C 0.6885(3) -0.0200(3) 0.3654(2) 0.0232(10) Uani 1 1 d U . .
C20B C 0.7507(3) -0.0922(3) 0.3340(2) 0.0219(10) Uani 1 1 d U . .
H20B H 0.7331 -0.1368 0.3337 0.026 Uiso 1 1 calc R . .
C21B C 1.1083(3) -0.0815(3) 0.2011(2) 0.0274(10) Uani 1 1 d U . .
C22B C 1.1670(3) -0.1616(3) 0.1940(2) 0.0285(11) Uani 1 1 d U . .
H22B H 1.1560 -0.1958 0.2231 0.034 Uiso 1 1 calc R . .
C23B C 1.2422(4) -0.1934(4) 0.1448(2) 0.0348(12) Uani 1 1 d U B .
C24B C 1.2575(4) -0.1414(4) 0.1034(2) 0.0346(12) Uani 1 1 d U . .
H24B H 1.3079 -0.1625 0.0695 0.042 Uiso 1 1 calc R . .
C25B C 1.2014(3) -0.0593(4) 0.1099(2) 0.0324(11) Uani 1 1 d U . .
C26B C 1.1260(3) -0.0307(3) 0.1593(2) 0.0288(11) Uani 1 1 d U . .
H26B H 1.0860 0.0246 0.1644 0.035 Uiso 1 1 calc R . .
C27B C 1.3060(4) -0.2832(4) 0.1362(3) 0.0488(15) Uani 1 1 d U . .
C28B C 1.3052(9) -0.3254(8) 0.0832(6) 0.076(3) Uani 0.723(9) 1 d PU B 1
H89 H 1.3501 -0.3812 0.0750 0.114 Uiso 0.723(9) 1 calc PR B 1
H90 H 1.3189 -0.2951 0.0503 0.114 Uiso 0.723(9) 1 calc PR B 1
H91 H 1.2462 -0.3267 0.0907 0.114 Uiso 0.723(9) 1 calc PR B 1
C29B C 1.2857(8) -0.3268(8) 0.1885(6) 0.079(3) Uani 0.723(9) 1 d PU B 1
H92 H 1.3360 -0.3787 0.1842 0.119 Uiso 0.723(9) 1 calc PR B 1
H93 H 1.2320 -0.3374 0.1930 0.119 Uiso 0.723(9) 1 calc PR B 1
H94 H 1.2758 -0.2929 0.2224 0.119 Uiso 0.723(9) 1 calc PR B 1
C30B C 1.4017(7) -0.2886(7) 0.1204(6) 0.067(3) Uani 0.723(9) 1 d PU B 1
H95 H 1.4035 -0.2476 0.1450 0.101 Uiso 0.723(9) 1 calc PR B 1
H96 H 1.4234 -0.2787 0.0803 0.101 Uiso 0.723(9) 1 calc PR B 1
H97 H 1.4398 -0.3431 0.1257 0.101 Uiso 0.723(9) 1 calc PR B 1
C28D C 1.254(2) -0.3389(18) 0.1456(14) 0.066(5) Uani 0.277(9) 1 d PU B 6
H98 H 1.2866 -0.3899 0.1585 0.099 Uiso 0.277(9) 1 calc PR B 6
H99 H 1.2469 -0.3509 0.1097 0.099 Uiso 0.277(9) 1 calc PR B 6
H100 H 1.1951 -0.3117 0.1748 0.099 Uiso 0.277(9) 1 calc PR B 6
C29D C 1.354(2) -0.294(2) 0.1799(14) 0.071(6) Uani 0.277(9) 1 d PU B 6
H101 H 1.3123 -0.2931 0.2181 0.107 Uiso 0.277(9) 1 calc PR B 6
H102 H 1.3741 -0.2493 0.1798 0.107 Uiso 0.277(9) 1 calc PR B 6
H103 H 1.4048 -0.3461 0.1698 0.107 Uiso 0.277(9) 1 calc PR B 6
C30D C 1.379(2) -0.309(2) 0.0783(14) 0.074(6) Uani 0.277(9) 1 d PU B 6
H104 H 1.4107 -0.2721 0.0712 0.110 Uiso 0.277(9) 1 calc PR B 6
H105 H 1.3530 -0.3077 0.0485 0.110 Uiso 0.277(9) 1 calc PR B 6
H106 H 1.4212 -0.3648 0.0777 0.110 Uiso 0.277(9) 1 calc PR B 6
C31B C 1.2212(4) -0.0035(4) 0.0630(3) 0.0443(14) Uani 1 1 d U . .
C32B C 1.3210(6) -0.0251(7) 0.0354(5) 0.102(3) Uani 1 1 d U . .
H32D H 1.3511 -0.0835 0.0224 0.153 Uiso 1 1 calc R . .
H32E H 1.3440 -0.0119 0.0635 0.153 Uiso 1 1 calc R . .
H32F H 1.3320 0.0062 0.0027 0.153 Uiso 1 1 calc R . .
C33B C 1.1789(6) 0.0857(5) 0.0864(4) 0.074(2) Uani 1 1 d U . .
H33D H 1.2048 0.1171 0.0583 0.111 Uiso 1 1 calc R . .
H33E H 1.1900 0.0916 0.1220 0.111 Uiso 1 1 calc R . .
H33F H 1.1145 0.1059 0.0942 0.111 Uiso 1 1 calc R . .
C34B C 1.1829(8) -0.0137(7) 0.0182(4) 0.090(3) Uani 1 1 d U . .
H34D H 1.2044 -0.0718 0.0054 0.136 Uiso 1 1 calc R . .
H34E H 1.2017 0.0153 -0.0145 0.136 Uiso 1 1 calc R . .
H34F H 1.1177 0.0086 0.0347 0.136 Uiso 1 1 calc R . .
C35B C 0.9448(3) 0.2006(3) 0.4435(2) 0.0260(10) Uani 1 1 d U . .
C36B C 0.9391(3) 0.1878(3) 0.4998(2) 0.0272(11) Uani 1 1 d U . .
H36B H 0.9148 0.1499 0.5180 0.033 Uiso 1 1 calc R . .
C37B C 0.9687(3) 0.2297(3) 0.5297(2) 0.0301(11) Uani 1 1 d U . .
C38B C 1.0045(4) 0.2844(3) 0.5011(2) 0.0338(12) Uani 1 1 d U . .
H38B H 1.0245 0.3138 0.5211 0.041 Uiso 1 1 calc R . .
C39B C 1.0123(4) 0.2978(3) 0.4446(2) 0.0341(12) Uani 1 1 d U C .
C40B C 0.9808(4) 0.2555(3) 0.4161(2) 0.0311(11) Uani 1 1 d U . .
H40B H 0.9841 0.2642 0.3777 0.037 Uiso 1 1 calc R . .
C41B C 0.9609(4) 0.2203(4) 0.5931(2) 0.0371(13) Uani 1 1 d U . .
C42B C 0.9295(5) 0.1519(5) 0.6145(3) 0.0491(16) Uani 1 1 d U . .
H42D H 0.9256 0.1470 0.6546 0.074 Uiso 1 1 calc R . .
H42E H 0.9721 0.1004 0.5913 0.074 Uiso 1 1 calc R . .
H42F H 0.8708 0.1641 0.6114 0.074 Uiso 1 1 calc R . .
C43B C 1.0523(5) 0.2008(5) 0.5999(3) 0.0547(18) Uani 1 1 d U . .
H43D H 1.0464 0.1967 0.6403 0.082 Uiso 1 1 calc R . .
H43E H 1.0734 0.2443 0.5862 0.082 Uiso 1 1 calc R . .
H43F H 1.0952 0.1489 0.5773 0.082 Uiso 1 1 calc R . .
C44B C 0.8939(5) 0.2999(5) 0.6292(3) 0.0550(18) Uani 1 1 d U . .
H44D H 0.8354 0.3115 0.6260 0.082 Uiso 1 1 calc R . .
H44E H 0.9135 0.3443 0.6155 0.082 Uiso 1 1 calc R . .
H44F H 0.8898 0.2952 0.6693 0.082 Uiso 1 1 calc R . .
C45B C 1.0524(5) 0.3585(4) 0.4139(3) 0.0493(15) Uani 1 1 d U . .
C46B C 1.1054(13) 0.3807(11) 0.4430(8) 0.067(4) Uani 0.579(17) 1 d PU C 1
H107 H 1.1526 0.3311 0.4469 0.101 Uiso 0.579(17) 1 calc PR C 1
H108 H 1.0663 0.4092 0.4810 0.101 Uiso 0.579(17) 1 calc PR C 1
H109 H 1.1321 0.4163 0.4202 0.101 Uiso 0.579(17) 1 calc PR C 1
C47B C 0.9818(12) 0.4319(11) 0.4061(9) 0.081(5) Uani 0.579(17) 1 d PU C 1
H110 H 1.0039 0.4759 0.3973 0.122 Uiso 0.579(17) 1 calc PR C 1
H111 H 0.9297 0.4491 0.4412 0.122 Uiso 0.579(17) 1 calc PR C 1
H112 H 0.9649 0.4196 0.3744 0.122 Uiso 0.579(17) 1 calc PR C 1
C48B C 1.1206(12) 0.3146(10) 0.3505(7) 0.068(4) Uani 0.579(17) 1 d PU C 1
H113 H 1.0867 0.3071 0.3275 0.102 Uiso 0.58 1 calc P C 1
H114 H 1.1633 0.2614 0.3539 0.102 Uiso 0.58 1 calc P C 1
H115 H 1.1527 0.3489 0.3318 0.102 Uiso 0.58 1 calc P C 1
C47D C 1.0665(16) 0.3554(14) 0.3495(9) 0.076(5) Uani 0.421(17) 1 d PDU C 7
H116 H 1.1127 0.3761 0.3298 0.114 Uiso 0.42 1 calc P C 7
H117 H 1.0106 0.3892 0.3438 0.114 Uiso 0.42 1 calc P C 7
H118 H 1.0851 0.2990 0.3340 0.114 Uiso 0.42 1 calc P C 7
C48D C 1.1355(15) 0.3490(15) 0.4253(10) 0.066(5) Uani 0.421(17) 1 d PDU C 7
H119 H 1.1668 0.3786 0.3988 0.099 Uiso 0.42 1 calc P C 7
H120 H 1.1742 0.2911 0.4199 0.099 Uiso 0.42 1 calc P C 7
H121 H 1.1200 0.3712 0.4647 0.099 Uiso 0.42 1 calc P C 7
C46D C 0.9782(15) 0.4476(13) 0.4418(11) 0.079(6) Uani 0.421(17) 1 d PDU C 7
H122 H 1.0006 0.4893 0.4253 0.119 Uiso 0.42 1 calc P C 7
H123 H 0.9650 0.4522 0.4832 0.119 Uiso 0.42 1 calc P C 7
H124 H 0.9237 0.4555 0.4338 0.119 Uiso 0.42 1 calc P C 7
C49B C 0.5204(3) 0.2495(3) 0.4450(2) 0.0248(10) Uani 1 1 d U . .
C50B C 0.4540(3) 0.2408(3) 0.4910(2) 0.0247(10) Uani 1 1 d U . .
H50B H 0.4671 0.1931 0.5102 0.030 Uiso 1 1 calc R . .
C51B C 0.3676(3) 0.3010(3) 0.5100(2) 0.0258(10) Uani 1 1 d U . .
C52B C 0.3512(4) 0.3704(3) 0.4821(2) 0.0295(11) Uani 1 1 d U . .
H52B H 0.2930 0.4119 0.4947 0.035 Uiso 1 1 calc R . .
C53B C 0.4171(4) 0.3816(3) 0.4358(2) 0.0336(12) Uani 1 1 d U . .
C54B C 0.5020(3) 0.3208(3) 0.4179(2) 0.0292(11) Uani 1 1 d U . .
H54B H 0.5480 0.3277 0.3870 0.035 Uiso 1 1 calc R . .
C55B C 0.2948(3) 0.2860(3) 0.5596(2) 0.0301(11) Uani 1 1 d U . .
C56B C 0.3217(4) 0.2731(4) 0.6132(2) 0.0383(13) Uani 1 1 d U . .
H56D H 0.3309 0.3210 0.6238 0.057 Uiso 1 1 calc R . .
H56E H 0.3769 0.2248 0.6054 0.057 Uiso 1 1 calc R . .
H56F H 0.2742 0.2653 0.6448 0.057 Uiso 1 1 calc R . .
C57B C 0.2850(4) 0.2085(4) 0.5413(3) 0.0400(14) Uani 1 1 d U . .
H57D H 0.2381 0.1986 0.5721 0.060 Uiso 1 1 calc R . .
H57E H 0.3415 0.1617 0.5337 0.060 Uiso 1 1 calc R . .
H57F H 0.2691 0.2160 0.5066 0.060 Uiso 1 1 calc R . .
C58B C 0.2039(4) 0.3572(4) 0.5744(3) 0.0399(14) Uani 1 1 d U . .
H58D H 0.2080 0.4064 0.5880 0.060 Uiso 1 1 calc R . .
H58E H 0.1592 0.3437 0.6045 0.060 Uiso 1 1 calc R . .
H58F H 0.1865 0.3671 0.5403 0.060 Uiso 1 1 calc R . .
C59B C 0.3941(4) 0.4611(4) 0.4072(3) 0.0485(16) Uani 1 1 d U . .
C60B C 0.3137(6) 0.4735(6) 0.3872(4) 0.078(3) Uani 1 1 d U . .
H60D H 0.3033 0.5210 0.3656 0.117 Uiso 1 1 calc R . .
H60E H 0.2604 0.4824 0.4207 0.117 Uiso 1 1 calc R . .
H60F H 0.3268 0.4249 0.3628 0.117 Uiso 1 1 calc R . .
C61B C 0.3676(7) 0.5322(5) 0.4494(4) 0.078(3) Uani 1 1 d U . .
H61D H 0.4163 0.5248 0.4639 0.117 Uiso 1 1 calc R . .
H61E H 0.3142 0.5360 0.4813 0.117 Uiso 1 1 calc R . .
H61F H 0.3551 0.5824 0.4306 0.117 Uiso 1 1 calc R . .
C62B C 0.4691(5) 0.4596(4) 0.3542(3) 0.0539(18) Uani 1 1 d U . .
H62D H 0.4490 0.5088 0.3354 0.081 Uiso 1 1 calc R . .
H62E H 0.4872 0.4113 0.3280 0.081 Uiso 1 1 calc R . .
H62F H 0.5198 0.4579 0.3648 0.081 Uiso 1 1 calc R . .
C1C C 0.8082(3) -0.2349(3) 0.2280(2) 0.0222(10) Uani 1 1 d U . .
C2C C 0.8781(3) -0.2372(3) 0.2427(2) 0.0213(10) Uani 1 1 d U . .
C3C C 0.9408(3) -0.3242(3) 0.2412(2) 0.0272(11) Uani 1 1 d U D .
C4C C 0.8947(4) -0.3779(3) 0.2282(3) 0.0395(13) Uani 1 1 d U . .
C5C C 0.8134(3) -0.3198(3) 0.2154(2) 0.0268(10) Uani 1 1 d U D .
C1S C 0.6017(7) 0.2194(6) 0.2642(3) 0.068(2) Uani 1 1 d U . .
C2S C 0.6875(6) 0.1668(6) 0.2658(3) 0.078(2) Uani 1 1 d U . .
H2S1 H 0.7339 0.1675 0.2304 0.117 Uiso 1 1 calc R . .
H2S2 H 0.6897 0.1111 0.2696 0.117 Uiso 1 1 calc R . .
H2S3 H 0.6974 0.1860 0.2986 0.117 Uiso 1 1 calc R . .
C3S C 0.4505(7) 0.2384(7) 0.2849(5) 0.095(3) Uani 1 1 d U . .
H3S1 H 0.4463 0.2289 0.2471 0.114 Uiso 1 1 calc R . .
H3S2 H 0.4380 0.2969 0.2923 0.114 Uiso 1 1 calc R . .
C4S C 0.3868(8) 0.2144(8) 0.3300(6) 0.122(4) Uani 1 1 d U . .
H4S1 H 0.4141 0.1562 0.3336 0.183 Uiso 1 1 calc R . .
H4S2 H 0.3333 0.2251 0.3201 0.183 Uiso 1 1 calc R . .
H4S3 H 0.3704 0.2460 0.3665 0.183 Uiso 1 1 calc R . .
C1T C 0.7778(10) 0.3553(9) 0.3334(6) 0.111(3) Uani 1 1 d U . .
C2T C 0.7625(11) 0.4314(10) 0.3651(7) 0.144(5) Uani 1 1 d U . .
H2T1 H 0.6987 0.4654 0.3790 0.216 Uiso 1 1 calc R . .
H2T2 H 0.7951 0.4610 0.3396 0.216 Uiso 1 1 calc R . .
H2T3 H 0.7837 0.4183 0.3976 0.216 Uiso 1 1 calc R . .
C3T C 0.8620(11) 0.2415(9) 0.2697(7) 0.132(4) Uani 1 1 d U . .
H3T1 H 0.8597 0.1976 0.2948 0.159 Uiso 1 1 calc R . .
H3T2 H 0.8116 0.2559 0.2552 0.159 Uiso 1 1 calc R . .
F1 F 1.0213(2) -0.3415(2) 0.20069(17) 0.0533(10) Uani 1 1 d U . .
F2 F 0.9552(3) -0.3395(2) 0.29105(15) 0.0455(9) Uani 1 1 d U . .
F3 F 0.9449(4) -0.4396(4) 0.1902(3) 0.0542(18) Uani 0.742(12) 1 d PU D 1
F4 F 0.8608(4) -0.4100(4) 0.2795(3) 0.0483(17) Uani 0.742(12) 1 d PU D 1
F5 F 0.7384(2) -0.3309(2) 0.24643(16) 0.0487(9) Uani 1 1 d U . .
F6 F 0.8220(3) -0.3335(2) 0.16000(14) 0.0454(9) Uani 1 1 d U . .
N1A N 0.6572(3) -0.0420(2) 0.19494(17) 0.0208(8) Uani 1 1 d U . .
N2A N 0.5091(3) 0.0627(3) 0.17568(17) 0.0228(8) Uani 1 1 d U . .
N3A N 0.6031(3) 0.1523(2) 0.11865(17) 0.0229(8) Uani 1 1 d U . .
N4A N 0.7514(3) 0.0491(2) 0.13683(17) 0.0206(8) Uani 1 1 d U . .
N1B N 0.8763(3) -0.0496(2) 0.30493(17) 0.0215(8) Uani 1 1 d U . .
N2B N 0.9401(3) 0.0548(2) 0.33655(17) 0.0221(8) Uani 1 1 d U . .
N3B N 0.7723(3) 0.1485(2) 0.40693(16) 0.0222(8) Uani 1 1 d U . .
N4B N 0.7072(3) 0.0459(2) 0.37595(17) 0.0198(8) Uani 1 1 d U . .
Ni1A Ni 0.63020(4) 0.05567(4) 0.15672(2) 0.01880(16) Uani 1 1 d U . .
Ni1B Ni 0.82407(4) 0.04981(4) 0.35625(2) 0.01913(17) Uani 1 1 d U . .
O1S O 0.5803(5) 0.2842(5) 0.2452(3) 0.103(2) Uani 1 1 d U . .
O2S O 0.5386(5) 0.1886(4) 0.2860(3) 0.0862(17) Uani 1 1 d U . .
O1T O 0.7074(8) 0.3407(7) 0.3393(5) 0.154(4) Uani 1 1 d U . .
O2T O 0.8533(7) 0.3121(6) 0.3022(4) 0.115(2) Uani 1 1 d U . .
C3U C 0.4096(15) 0.4101(15) 0.1871(14) 0.129(5) Uani 0.496(10) 1 d PDU E 1
H63 H 0.4025 0.3868 0.1541 0.155 Uiso 0.496(10) 1 calc PR E 1
H64 H 0.4320 0.3656 0.2097 0.155 Uiso 0.496(10) 1 calc PR E 1
O2U O 0.3283(13) 0.4710(12) 0.2212(8) 0.128(4) Uani 0.496(10) 1 d PDU E 1
O1U O 0.2879(12) 0.3772(12) 0.2519(8) 0.120(6) Uani 0.496(10) 1 d PDU E 1
C1U C 0.2676(18) 0.4485(13) 0.2500(8) 0.116(5) Uani 0.496(10) 1 d PDU E 1
C4T C 0.9365(13) 0.2154(12) 0.2270(8) 0.174(6) Uani 1 1 d U . .
H4T1 H 0.9278 0.2433 0.1936 0.261 Uiso 1 1 calc R . .
H4T2 H 0.9561 0.1565 0.2178 0.261 Uiso 1 1 calc R . .
H4T3 H 0.9818 0.2266 0.2372 0.261 Uiso 1 1 calc R . .
C2U C 0.1769(18) 0.5154(17) 0.2783(12) 0.122(7) Uani 0.496(10) 1 d PDU E 1
H65 H 0.1307 0.4930 0.2852 0.182 Uiso 0.496(10) 1 calc PR E 1
H66 H 0.1669 0.5588 0.2532 0.182 Uiso 0.496(10) 1 calc PR E 1
H67 H 0.1742 0.5376 0.3148 0.182 Uiso 0.496(10) 1 calc PR E 1
C4U C 0.4712(19) 0.4548(18) 0.1675(14) 0.128(7) Uani 0.496(10) 1 d PDU E 1
H68 H 0.4426 0.5042 0.1514 0.192 Uiso 0.50 1 calc P E 1
H69 H 0.5267 0.4196 0.1383 0.192 Uiso 0.50 1 calc P E 1
H70 H 0.4844 0.4699 0.2002 0.192 Uiso 0.50 1 calc P E 1
F7 F 0.9642(11) -0.4103(10) 0.1631(8) 0.049(4) Uani 0.258(12) 1 d PU D 2
F8 F 0.9027(13) -0.4389(10) 0.2485(9) 0.052(4) Uani 0.258(12) 1 d PU D 2
O4 O 0.4762 0.0520 0.0007 0.046 Uani 0.26 1 d PU . .
O5 O 0.4337(14) 0.4277(13) 0.2015(9) 0.131(5) Uani 0.504(10) 1 d PU E 3
C63 C 0.4067(19) 0.4969(16) 0.9749(12) 0.139(6) Uani 0.643(13) 1 d PU F 1
N5 N 0.3718(16) 0.4580(15) 1.0106(10) 0.160(7) Uani 0.643(13) 1 d PU F 1
C64 C 0.4677(18) 0.5213(16) 0.9361(12) 0.144(7) Uani 0.643(13) 1 d PU F 1
C67 C 0.481(4) 0.503(4) 0.993(3) 0.135(7) Uani 0.357(13) 1 d PU . 4
O6 O 0.0221 0.9474 0.4973 0.074 Uani 0.34 1 d PU . .
C44C C 0.080(2) 0.327(2) 0.1207(15) 0.083(7) Uani 0.287(11) 1 d PU A 2
H80 H 0.0906 0.2751 0.1377 0.124 Uiso 0.287(11) 1 calc PR A 2
H81 H 0.0852 0.3176 0.0808 0.124 Uiso 0.287(11) 1 calc PR A 2
H82 H 0.0197 0.3658 0.1420 0.124 Uiso 0.287(11) 1 calc PR A 2
C42C C 0.152(2) 0.408(2) 0.1720(15) 0.078(6) Uani 0.287(11) 1 d PU A 2
H83 H 0.0907 0.4475 0.1910 0.117 Uiso 0.29 1 calc P A 2
H84 H 0.1919 0.4374 0.1596 0.117 Uiso 0.29 1 calc P A 2
H85 H 0.1701 0.3699 0.1988 0.117 Uiso 0.29 1 calc P A 2
C43C C 0.126(2) 0.433(2) 0.0874(17) 0.088(6) Uani 0.287(11) 1 d PU A 2
H86 H 0.1005 0.4857 0.1106 0.131 Uiso 0.29 1 calc P A 2
H87 H 0.0809 0.4266 0.0740 0.131 Uiso 0.29 1 calc P A 2
H88 H 0.1774 0.4308 0.0544 0.131 Uiso 0.29 1 calc P A 2
N6 N 0.547(3) 0.535(2) 0.9743(17) 0.141(8) Uani 0.357(13) 1 d PU . 4

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
C1A 0.023(2) 0.021(2) 0.021(2) 0.0016(17) -0.0091(18) -0.0084(18)
C2A 0.025(2) 0.018(2) 0.025(2) 0.0017(17) -0.0141(18) -0.0076(18)
C3A 0.027(2) 0.024(2) 0.024(2) 0.0049(18) -0.0118(19) -0.0132(19)
C4A 0.023(2) 0.025(2) 0.023(2) 0.0049(18) -0.0106(18) -0.0096(18)
C5A 0.025(2) 0.026(2) 0.022(2) 0.0002(18) -0.0085(18) -0.0107(19)
C6A 0.022(2) 0.029(2) 0.025(2) 0.0002(19) -0.0078(18) -0.0078(19)
C7A 0.023(2) 0.043(3) 0.036(3) 0.011(2) -0.009(2) -0.013(2)
C8A 0.021(2) 0.045(3) 0.038(3) 0.014(2) -0.014(2) -0.010(2)
C9A 0.022(2) 0.031(2) 0.026(2) 0.0049(19) -0.0102(19) -0.0080(19)
C10A 0.024(2) 0.025(2) 0.024(2) -0.0014(18) -0.0075(19) -0.0041(19)
C11A 0.026(2) 0.022(2) 0.021(2) -0.0010(18) -0.0072(18) -0.0044(18)
C12A 0.033(3) 0.029(3) 0.037(3) 0.012(2) -0.015(2) -0.007(2)
C13A 0.034(3) 0.027(3) 0.038(3) 0.010(2) -0.011(2) -0.010(2)
C14A 0.027(2) 0.019(2) 0.022(2) 0.0000(18) -0.0033(18) -0.0072(18)
C15A 0.027(2) 0.021(2) 0.019(2) 0.0017(17) -0.0073(18) -0.0099(18)
C16A 0.027(2) 0.022(2) 0.022(2) 0.0029(18) -0.0079(18) -0.0127(18)
C17A 0.025(2) 0.031(3) 0.039(3) 0.009(2) -0.010(2) -0.015(2)
C18A 0.024(2) 0.035(3) 0.040(3) 0.010(2) -0.012(2) -0.014(2)
C19A 0.023(2) 0.026(2) 0.027(2) 0.0022(19) -0.0095(19) -0.0087(19)
C20A 0.022(2) 0.022(2) 0.024(2) -0.0022(18) -0.0071(18) -0.0045(18)
C21A 0.022(2) 0.030(2) 0.025(2) 0.0062(19) -0.0091(18) -0.0112(19)
C22A 0.028(2) 0.028(2) 0.027(2) 0.004(2) -0.009(2) -0.011(2)
C23A 0.028(2) 0.033(2) 0.025(2) 0.005(2) -0.0083(19) -0.012(2)
C24A 0.030(2) 0.032(3) 0.029(2) 0.007(2) -0.006(2) -0.015(2)
C25A 0.028(2) 0.029(2) 0.033(2) 0.004(2) -0.009(2) -0.014(2)
C26A 0.025(2) 0.034(3) 0.027(2) 0.002(2) -0.008(2) -0.013(2)
C27A 0.041(3) 0.039(3) 0.030(3) 0.002(2) -0.003(2) -0.020(2)
C28A 0.046(3) 0.041(3) 0.037(3) -0.004(3) -0.004(3) -0.011(3)
C29A 0.085(5) 0.057(4) 0.038(3) -0.003(3) -0.026(3) -0.007(4)
C30A 0.063(4) 0.062(4) 0.066(4) -0.012(4) 0.025(4) -0.034(4)
C31A 0.033(3) 0.032(3) 0.047(3) 0.002(2) -0.006(2) -0.016(2)
C32A 0.040(3) 0.034(3) 0.075(4) 0.002(3) -0.011(3) -0.019(3)
C33A 0.065(4) 0.039(3) 0.070(4) -0.007(3) 0.007(4) -0.025(3)
C34A 0.062(4) 0.044(4) 0.089(5) 0.019(4) -0.031(4) -0.020(3)
C35A 0.026(2) 0.023(2) 0.028(2) 0.0049(19) -0.0111(19) -0.0045(19)
C36A 0.028(2) 0.033(3) 0.030(3) -0.005(2) -0.010(2) 0.000(2)
C37A 0.032(3) 0.040(3) 0.042(3) -0.006(2) -0.017(2) -0.002(2)
C38A 0.032(3) 0.035(3) 0.038(3) 0.003(2) -0.021(2) -0.003(2)
C39A 0.030(2) 0.029(2) 0.029(2) 0.005(2) -0.014(2) -0.010(2)
C40A 0.026(2) 0.018(2) 0.029(2) 0.0008(19) -0.010(2) -0.0038(19)
C41A 0.043(3) 0.070(4) 0.059(4) -0.014(3) -0.024(3) 0.010(3)
C42A 0.054(6) 0.104(7) 0.075(6) 0.003(6) -0.004(5) 0.003(5)
C43A 0.075(6) 0.078(6) 0.107(7) -0.018(6) -0.026(5) -0.011(5)
C44A 0.052(5) 0.083(6) 0.085(6) -0.022(5) -0.034(5) 0.006(5)
C45A 0.040(3) 0.047(3) 0.027(3) -0.001(2) -0.014(2) -0.017(2)
C46A 0.071(4) 0.086(5) 0.052(4) -0.007(4) -0.029(3) -0.040(4)
C47A 0.066(4) 0.065(4) 0.043(4) 0.014(3) -0.018(3) -0.022(3)
C48A 0.064(4) 0.072(4) 0.035(3) -0.009(3) -0.021(3) -0.009(4)
C49A 0.028(2) 0.020(2) 0.027(2) 0.0026(18) -0.0071(19) -0.0101(19)
C50A 0.031(2) 0.023(2) 0.026(2) 0.0013(19) -0.004(2) -0.010(2)
C51A 0.039(3) 0.023(2) 0.033(3) 0.005(2) -0.011(2) -0.013(2)
C52A 0.037(3) 0.026(2) 0.033(3) 0.009(2) -0.008(2) -0.017(2)
C53A 0.034(2) 0.034(3) 0.029(2) 0.007(2) -0.009(2) -0.017(2)
C54A 0.035(3) 0.022(2) 0.027(2) -0.0002(19) -0.007(2) -0.013(2)
C55A 0.056(3) 0.026(3) 0.039(3) 0.000(2) -0.002(3) -0.016(2)
C56A 0.068(4) 0.044(4) 0.047(4) -0.011(3) 0.003(3) -0.025(3)
C57A 0.074(4) 0.057(4) 0.057(4) -0.017(3) -0.014(3) -0.032(4)
C58A 0.087(5) 0.034(3) 0.064(4) 0.005(3) -0.009(4) -0.008(3)
C59A 0.041(3) 0.050(3) 0.035(3) 0.002(2) -0.002(2) -0.027(3)
C60A 0.041(3) 0.076(5) 0.055(4) 0.001(4) -0.007(3) -0.015(3)
C61A 0.071(5) 0.076(5) 0.063(4) 0.006(4) 0.004(4) -0.050(4)
C62A 0.051(4) 0.085(5) 0.036(3) 0.006(3) -0.008(3) -0.025(4)
C1B 0.021(2) 0.020(2) 0.020(2) -0.0026(17) -0.0083(17) -0.0061(17)
C2B 0.021(2) 0.022(2) 0.020(2) -0.0042(18) -0.0094(18) -0.0038(18)
C3B 0.021(2) 0.024(2) 0.019(2) -0.0053(18) -0.0068(18) -0.0032(18)
C4B 0.019(2) 0.025(2) 0.020(2) -0.0025(18) -0.0061(17) -0.0067(18)
C5B 0.021(2) 0.027(2) 0.023(2) -0.0006(18) -0.0076(18) -0.0075(18)
C6B 0.022(2) 0.032(2) 0.024(2) -0.0047(19) -0.0039(18) -0.0109(19)
C7B 0.027(2) 0.048(3) 0.035(3) -0.009(2) -0.004(2) -0.020(2)
C8B 0.029(2) 0.040(3) 0.035(3) -0.006(2) -0.012(2) -0.017(2)
C9B 0.027(2) 0.031(2) 0.025(2) -0.0028(19) -0.0087(19) -0.014(2)
C10B 0.032(2) 0.025(2) 0.025(2) -0.0014(18) -0.0111(19) -0.0161(19)
C11B 0.029(2) 0.025(2) 0.023(2) 0.0020(18) -0.0092(19) -0.0156(19)
C12B 0.033(3) 0.027(2) 0.027(2) -0.004(2) -0.005(2) -0.015(2)
C13B 0.030(2) 0.025(2) 0.027(2) -0.004(2) -0.004(2) -0.006(2)
C14B 0.024(2) 0.022(2) 0.020(2) -0.0006(18) -0.0047(18) -0.0064(18)
C15B 0.022(2) 0.026(2) 0.019(2) 0.0009(18) -0.0024(18) -0.0066(19)
C16B 0.019(2) 0.025(2) 0.023(2) -0.0023(18) -0.0045(18) -0.0079(18)
C17B 0.022(2) 0.027(2) 0.032(3) -0.005(2) -0.004(2) -0.0085(19)
C18B 0.026(2) 0.027(2) 0.035(3) -0.003(2) -0.009(2) -0.012(2)
C19B 0.024(2) 0.023(2) 0.025(2) 0.0003(18) -0.0074(18) -0.0117(18)
C20B 0.027(2) 0.019(2) 0.022(2) -0.0005(18) -0.0067(18) -0.0128(18)
C21B 0.021(2) 0.035(2) 0.026(2) -0.005(2) -0.0073(19) -0.0094(19)
C22B 0.023(2) 0.032(3) 0.028(2) -0.001(2) -0.008(2) -0.009(2)
C23B 0.027(2) 0.036(3) 0.037(3) -0.001(2) -0.010(2) -0.006(2)
C24B 0.024(2) 0.044(3) 0.025(2) -0.005(2) -0.002(2) -0.006(2)
C25B 0.025(2) 0.040(3) 0.026(2) -0.001(2) -0.005(2) -0.008(2)
C26B 0.022(2) 0.032(3) 0.029(2) -0.004(2) -0.007(2) -0.006(2)
C27B 0.039(3) 0.044(3) 0.052(3) 0.002(3) -0.011(3) -0.006(2)
C28B 0.078(6) 0.060(5) 0.083(6) -0.009(5) -0.031(5) -0.013(5)
C29B 0.068(6) 0.060(5) 0.078(6) 0.018(5) -0.006(5) -0.007(4)
C30B 0.045(5) 0.057(5) 0.089(6) 0.011(5) -0.021(4) -0.008(4)
C28D 0.063(8) 0.052(8) 0.074(8) 0.002(7) -0.020(6) -0.016(6)
C29D 0.063(8) 0.067(8) 0.077(8) 0.005(7) -0.031(6) -0.011(6)
C30D 0.068(8) 0.060(8) 0.072(8) 0.011(7) -0.014(7) -0.011(6)
C31B 0.041(3) 0.047(3) 0.033(3) 0.006(2) -0.007(2) -0.009(3)
C32B 0.059(5) 0.092(6) 0.111(6) 0.051(5) 0.008(4) -0.017(4)
C33B 0.095(5) 0.057(4) 0.054(4) 0.012(3) -0.006(4) -0.029(4)
C34B 0.125(6) 0.092(6) 0.059(5) 0.024(4) -0.040(5) -0.042(5)
C35B 0.028(2) 0.026(2) 0.029(2) -0.0037(19) -0.0132(19) -0.0110(19)
C36B 0.024(2) 0.028(2) 0.027(2) -0.0023(19) -0.0078(19) -0.008(2)
C37B 0.023(2) 0.036(3) 0.030(2) -0.005(2) -0.0100(19) -0.008(2)
C38B 0.035(3) 0.034(3) 0.038(3) -0.007(2) -0.018(2) -0.013(2)
C39B 0.039(3) 0.032(3) 0.039(3) 0.000(2) -0.017(2) -0.018(2)
C40B 0.036(3) 0.035(3) 0.030(2) 0.000(2) -0.016(2) -0.017(2)
C41B 0.029(3) 0.053(3) 0.030(3) 0.001(2) -0.014(2) -0.014(2)
C42B 0.048(3) 0.064(4) 0.033(3) 0.007(3) -0.017(3) -0.017(3)
C43B 0.047(4) 0.080(5) 0.044(3) 0.013(3) -0.027(3) -0.022(3)
C44B 0.051(4) 0.066(4) 0.042(3) -0.014(3) -0.009(3) -0.021(3)
C45B 0.058(3) 0.045(3) 0.060(3) 0.015(3) -0.027(3) -0.031(3)
C46B 0.075(7) 0.062(7) 0.082(7) 0.010(6) -0.026(6) -0.046(6)
C47B 0.082(7) 0.070(7) 0.091(8) 0.027(6) -0.026(6) -0.032(6)
C48B 0.068(7) 0.069(7) 0.071(7) 0.019(5) -0.008(5) -0.045(6)
C47D 0.084(8) 0.071(8) 0.075(8) 0.019(6) -0.014(6) -0.044(7)
C48D 0.059(8) 0.066(8) 0.075(8) 0.021(7) -0.015(6) -0.035(6)
C46D 0.088(8) 0.061(7) 0.085(9) 0.018(7) -0.018(7) -0.034(6)
C49B 0.024(2) 0.021(2) 0.025(2) -0.0025(18) -0.0043(18) -0.0066(18)
C50B 0.027(2) 0.021(2) 0.021(2) -0.0009(18) -0.0052(19) -0.0063(19)
C51B 0.024(2) 0.026(2) 0.023(2) -0.0008(18) -0.0043(19) -0.0084(19)
C52B 0.028(2) 0.022(2) 0.030(2) -0.001(2) -0.004(2) -0.005(2)
C53B 0.033(2) 0.024(2) 0.032(3) 0.001(2) -0.002(2) -0.006(2)
C54B 0.029(2) 0.022(2) 0.027(2) 0.0010(19) -0.002(2) -0.007(2)
C55B 0.024(2) 0.032(3) 0.028(2) -0.001(2) -0.002(2) -0.010(2)
C56B 0.036(3) 0.045(3) 0.031(3) 0.002(2) -0.005(2) -0.017(3)
C57B 0.039(3) 0.044(3) 0.040(3) 0.003(3) -0.005(2) -0.025(3)
C58B 0.028(3) 0.041(3) 0.038(3) 0.005(2) -0.001(2) -0.008(2)
C59B 0.047(3) 0.029(3) 0.045(3) 0.010(2) 0.000(3) -0.003(2)
C60B 0.071(5) 0.070(5) 0.084(5) 0.035(4) -0.030(4) -0.016(4)
C61B 0.109(6) 0.036(4) 0.060(4) 0.008(3) 0.000(4) -0.023(4)
C62B 0.068(4) 0.033(3) 0.043(3) 0.010(3) -0.006(3) -0.012(3)
C1C 0.026(2) 0.019(2) 0.020(2) 0.0007(17) -0.0068(18) -0.0087(18)
C2C 0.022(2) 0.018(2) 0.019(2) -0.0011(17) -0.0065(17) -0.0034(18)
C3C 0.027(2) 0.021(2) 0.028(2) 0.0006(19) -0.011(2) -0.0018(19)
C4C 0.045(3) 0.019(2) 0.050(3) -0.001(2) -0.019(2) -0.005(2)
C5C 0.034(2) 0.024(2) 0.024(2) 0.0001(19) -0.008(2) -0.013(2)
C1S 0.092(5) 0.068(4) 0.045(4) 0.010(3) -0.015(3) -0.039(4)
C2S 0.093(5) 0.094(6) 0.042(4) 0.011(4) -0.015(4) -0.037(5)
C3S 0.088(5) 0.089(5) 0.096(5) 0.009(4) -0.026(4) -0.025(4)
C4S 0.095(6) 0.116(7) 0.144(8) 0.016(6) -0.020(6) -0.048(6)
C1T 0.116(5) 0.122(5) 0.106(5) 0.032(4) -0.050(4) -0.049(4)
C2T 0.155(7) 0.150(7) 0.134(7) 0.008(6) -0.053(5) -0.063(6)
C3T 0.149(6) 0.115(6) 0.125(6) 0.028(5) -0.037(5) -0.051(5)
F1 0.0323(18) 0.0346(19) 0.059(2) 0.0038(16) 0.0093(16) 0.0021(15)
F2 0.064(2) 0.0311(17) 0.0418(19) 0.0099(15) -0.0297(17) -0.0093(16)
F3 0.042(3) 0.030(3) 0.072(4) -0.026(3) -0.011(3) 0.001(2)
F4 0.050(3) 0.044(3) 0.057(4) 0.028(3) -0.020(3) -0.024(3)
F5 0.048(2) 0.0288(17) 0.060(2) 0.0004(16) 0.0007(17) -0.0209(16)
F6 0.072(2) 0.0320(17) 0.0356(18) -0.0054(14) -0.0224(17) -0.0199(17)
N1A 0.0179(18) 0.024(2) 0.0217(19) -0.0002(16) -0.0075(15) -0.0091(16)
N2A 0.0190(19) 0.029(2) 0.024(2) 0.0054(16) -0.0087(16) -0.0111(16)
N3A 0.0210(19) 0.0211(19) 0.0226(19) 0.0010(16) -0.0057(16) -0.0052(16)
N4A 0.0227(19) 0.0206(19) 0.0229(19) 0.0030(15) -0.0105(16) -0.0108(16)
N1B 0.0203(19) 0.024(2) 0.0201(19) -0.0034(15) -0.0068(15) -0.0074(16)
N2B 0.0203(19) 0.025(2) 0.0223(19) -0.0043(16) -0.0063(16) -0.0103(16)
N3B 0.0233(19) 0.025(2) 0.0185(19) -0.0025(16) -0.0063(16) -0.0103(16)
N4B 0.0190(18) 0.0191(19) 0.0233(19) -0.0034(15) -0.0066(15) -0.0095(15)
Ni1A 0.0172(3) 0.0191(3) 0.0195(3) 0.0032(2) -0.0066(2) -0.0061(2)
Ni1B 0.0172(3) 0.0204(3) 0.0187(3) -0.0039(2) -0.0043(2) -0.0073(2)
O1S 0.128(5) 0.089(4) 0.075(4) 0.018(3) -0.014(4) -0.042(4)
O2S 0.088(4) 0.083(4) 0.087(4) 0.014(3) -0.023(3) -0.038(3)
O1T 0.149(6) 0.175(6) 0.146(6) 0.041(5) -0.055(5) -0.069(5)
O2T 0.136(4) 0.111(4) 0.101(4) 0.026(3) -0.044(4) -0.048(4)
C3U 0.129(7) 0.126(6) 0.131(7) 0.009(5) -0.042(5) -0.048(5)
O2U 0.126(6) 0.126(6) 0.127(6) 0.014(5) -0.032(4) -0.051(4)
O1U 0.118(7) 0.116(8) 0.125(8) 0.013(6) -0.050(6) -0.039(6)
C1U 0.117(7) 0.115(7) 0.118(7) 0.018(5) -0.037(5) -0.051(5)
C4T 0.174(8) 0.156(8) 0.176(8) 0.025(6) -0.040(6) -0.064(6)
C2U 0.120(9) 0.117(9) 0.120(9) 0.013(6) -0.032(6) -0.045(6)
C4U 0.123(8) 0.126(9) 0.133(9) 0.011(6) -0.044(6) -0.046(6)
F7 0.055(7) 0.033(6) 0.049(7) -0.014(5) -0.014(5) -0.010(5)
F8 0.060(7) 0.031(6) 0.060(7) 0.014(5) -0.023(5) -0.011(5)
O4 0.052 0.034 0.061 0.010 -0.025 -0.021
O5 0.134(6) 0.126(6) 0.125(7) 0.010(5) -0.040(5) -0.045(5)
C63 0.149(8) 0.123(8) 0.135(8) 0.000(6) -0.037(6) -0.050(6)
N5 0.166(10) 0.149(10) 0.155(10) 0.007(8) -0.041(8) -0.060(8)
C64 0.146(9) 0.123(9) 0.140(9) 0.015(7) -0.045(7) -0.032(7)
C67 0.140(8) 0.124(8) 0.131(8) 0.002(6) -0.038(6) -0.047(6)
O6 0.077 0.073 0.080 -0.003 -0.027 -0.037
C44C 0.067(9) 0.087(9) 0.082(9) -0.005(8) -0.022(7) -0.018(7)
C42C 0.064(8) 0.081(8) 0.075(8) -0.011(7) -0.030(7) -0.006(7)
C43C 0.074(8) 0.077(8) 0.088(8) 0.002(7) -0.019(7) -0.010(7)
N6 0.144(10) 0.125(10) 0.140(10) 0.001(7) -0.038(7) -0.046(7)

_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
C1A N1A 1.382(6) . ?
C1A C20A 1.395(7) . ?
C1A C2A 1.425(7) . ?
C2A C3A 1.365(7) . ?
C2A C1C 1.463(7) . ?
C3A C4A 1.428(7) . ?
C3A H3A 0.9500 . ?
C4A N1A 1.376(6) . ?
C4A C5A 1.403(7) . ?
C5A C6A 1.372(7) . ?
C5A C21A 1.498(7) . ?
C6A N2A 1.376(6) . ?
C6A C7A 1.455(7) . ?
C7A C8A 1.343(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.452(7) . ?
C8A H8A 0.9500 . ?
C9A N2A 1.374(6) . ?
C9A C10A 1.398(7) . ?
C10A C11A 1.385(7) . ?
C10A C35A 1.489(7) . ?
C11A N3A 1.384(6) . ?
C11A C12A 1.437(7) . ?
C12A C13A 1.337(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.434(7) . ?
C13A H13A 0.9500 . ?
C14A N3A 1.373(6) . ?
C14A C15A 1.395(7) . ?
C15A C16A 1.386(7) . ?
C15A C49A 1.501(7) . ?
C16A N4A 1.374(6) . ?
C16A C17A 1.439(7) . ?
C17A C18A 1.342(8) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.434(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.370(7) . ?
C19A N4A 1.376(6) . ?
C20A H20A 0.9500 . ?
C21A C26A 1.395(7) . ?
C21A C22A 1.397(7) . ?
C22A C23A 1.393(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.390(8) . ?
C23A C27A 1.552(8) . ?
C24A C25A 1.394(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.391(7) . ?
C25A C31A 1.539(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.519(9) . ?
C27A C29A 1.521(10) . ?
C27A C30A 1.547(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C33A 1.515(9) . ?
C31A C32A 1.536(8) . ?
C31A C34A 1.538(10) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A C36A 1.394(7) . ?
C35A C40A 1.398(7) . ?
C36A C37A 1.394(8) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.390(8) . ?
C37A C41A 1.529(9) . ?
C38A C39A 1.393(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.383(7) . ?
C39A C45A 1.531(7) . ?
C40A H40A 0.9500 . ?
C41A C42C 1.43(3) . ?
C41A C42A 1.422(16) . ?
C41A C44A 1.496(14) . ?
C41A C43C 1.52(4) . ?
C41A C43A 1.621(17) . ?
C41A C44C 1.69(4) . ?
C42A H71 0.9800 . ?
C42A H72 0.9800 . ?
C42A H73 0.9800 . ?
C43A H74 0.9800 . ?
C43A H75 0.9800 . ?
C43A H76 0.9800 . ?
C44A H77 0.9800 . ?
C44A H78 0.9800 . ?
C44A H79 0.9800 . ?
C45A C46A 1.518(9) . ?
C45A C47A 1.527(9) . ?
C45A C48A 1.533(9) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C54A 1.391(7) . ?
C49A C50A 1.400(7) . ?
C50A C51A 1.397(7) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.397(8) . ?
C51A C55A 1.540(8) . ?
C52A C53A 1.370(8) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.413(7) . ?
C53A C59A 1.545(8) . ?
C54A H54A 0.9500 . ?
C55A C58A 1.523(10) . ?
C55A C56A 1.531(9) . ?
C55A C57A 1.548(10) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A C61A 1.510(10) . ?
C59A C62A 1.520(10) . ?
C59A C60A 1.557(10) . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9800 . ?
C62A H62B 0.9800 . ?
C62A H62C 0.9800 . ?
C1B N1B 1.354(6) . ?
C1B C20B 1.387(7) . ?
C1B C2B 1.454(6) . ?
C2B C3B 1.355(7) . ?
C2B C2C 1.451(7) . ?
C3B C4B 1.438(7) . ?
C3B H3B 0.9500 . ?
C4B N1B 1.392(6) . ?
C4B C5B 1.394(7) . ?
C5B C6B 1.380(7) . ?
C5B C21B 1.498(7) . ?
C6B N2B 1.378(6) . ?
C6B C7B 1.446(7) . ?
C7B C8B 1.346(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.455(7) . ?
C8B H8B 0.9500 . ?
C9B N2B 1.377(6) . ?
C9B C10B 1.390(7) . ?
C10B C11B 1.383(7) . ?
C10B C35B 1.502(7) . ?
C11B N3B 1.380(6) . ?
C11B C12B 1.432(7) . ?
C12B C13B 1.353(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.442(7) . ?
C13B H13B 0.9500 . ?
C14B N3B 1.383(6) . ?
C14B C15B 1.390(7) . ?
C15B C16B 1.391(7) . ?
C15B C49B 1.495(7) . ?
C16B N4B 1.381(6) . ?
C16B C17B 1.444(7) . ?
C17B C18B 1.345(7) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.440(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.375(7) . ?
C19B N4B 1.377(6) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.380(8) . ?
C21B C26B 1.391(8) . ?
C22B C23B 1.397(8) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.391(8) . ?
C23B C27B 1.535(8) . ?
C24B C25B 1.396(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.397(7) . ?
C25B C31B 1.545(8) . ?
C26B H26B 0.9500 . ?
C27B C29B 1.505(13) . ?
C27B C30D 1.52(3) . ?
C27B C30B 1.529(12) . ?
C27B C29D 1.53(3) . ?
C27B C28D 1.53(3) . ?
C27B C28B 1.541(14) . ?
C28B H89 0.9800 . ?
C28B H90 0.9800 . ?
C28B H91 0.9800 . ?
C29B H92 0.9800 . ?
C29B H93 0.9800 . ?
C29B H94 0.9800 . ?
C30B H95 0.9800 . ?
C30B H96 0.9800 . ?
C30B H97 0.9800 . ?
C28D H98 0.9800 . ?
C28D H99 0.9800 . ?
C28D H100 0.9800 . ?
C29D H101 0.9800 . ?
C29D H102 0.9800 . ?
C29D H103 0.9800 . ?
C30D H104 0.9800 . ?
C30D H105 0.9800 . ?
C30D H106 0.9800 . ?
C31B C34B 1.512(12) . ?
C31B C33B 1.517(11) . ?
C31B C32B 1.523(10) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B C36B 1.390(7) . ?
C35B C40B 1.393(8) . ?
C36B C37B 1.389(7) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.396(8) . ?
C37B C41B 1.548(8) . ?
C38B C39B 1.390(8) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.394(7) . ?
C39B C45B 1.546(8) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.522(9) . ?
C41B C44B 1.523(9) . ?
C41B C43B 1.544(8) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C47B 1.475(18) . ?
C45B C46B 1.491(17) . ?
C45B C48D 1.49(2) . ?
C45B C47D 1.54(2) . ?
C45B C46D 1.61(2) . ?
C45B C48B 1.629(17) . ?
C46B H107 0.9800 . ?
C46B H108 0.9800 . ?
C46B H109 0.9800 . ?
C47B H110 0.9800 . ?
C47B H111 0.9800 . ?
C47B H112 0.9800 . ?
C48B H113 0.9800 . ?
C48B H114 0.9800 . ?
C48B H115 0.9800 . ?
C47D H116 0.9800 . ?
C47D H117 0.9801 . ?
C47D H118 0.9799 . ?
C48D H119 0.9800 . ?
C48D H120 0.9801 . ?
C48D H121 0.9799 . ?
C46D H122 0.9800 . ?
C46D H123 0.9801 . ?
C46D H124 0.9799 . ?
C49B C50B 1.381(7) . ?
C49B C54B 1.397(7) . ?
C50B C51B 1.401(7) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.380(7) . ?
C51B C55B 1.543(7) . ?
C52B C53B 1.397(7) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.388(7) . ?
C53B C59B 1.540(8) . ?
C54B H54B 0.9500 . ?
C55B C56B 1.535(8) . ?
C55B C58B 1.536(8) . ?
C55B C57B 1.548(8) . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B C61B 1.497(11) . ?
C59B C62B 1.505(9) . ?
C59B C60B 1.557(12) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9800 . ?
C62B H62E 0.9800 . ?
C62B H62F 0.9800 . ?
C1C C2C 1.353(7) . ?
C1C C5C 1.513(7) . ?
C2C C3C 1.513(7) . ?
C3C F2 1.344(6) . ?
C3C F1 1.347(6) . ?
C3C C4C 1.548(8) . ?
C4C F8 1.164(16) . ?
C4C F3 1.289(8) . ?
C4C F4 1.418(8) . ?
C4C C5C 1.522(8) . ?
C4C F7 1.631(19) . ?
C5C F5 1.353(6) . ?
C5C F6 1.357(6) . ?
C1S O1S 1.206(11) . ?
C1S O2S 1.345(10) . ?
C1S C2S 1.436(13) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S O2S 1.452(12) . ?
C3S C4S 1.470(15) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C1T O2T 1.229(15) . ?
C1T O1T 1.295(15) . ?
C1T C2T 1.475(19) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 0.9800 . ?
C3T C4T 1.297(19) . ?
C3T O2T 1.446(17) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
N1A Ni1A 1.931(4) . ?
N2A Ni1A 1.935(4) . ?
N3A Ni1A 1.915(4) . ?
N4A Ni1A 1.937(4) . ?
N1B Ni1B 1.938(4) . ?
N2B Ni1B 1.930(4) . ?
N3B Ni1B 1.920(4) . ?
N4B Ni1B 1.935(4) . ?
C3U O2U 1.413(10) . ?
C3U C4U 1.504(10) . ?
C3U H63 0.9900 . ?
C3U H64 0.9900 . ?
O2U C1U 1.25(3) . ?
O1U C1U 1.187(10) . ?
C1U C2U 1.51(3) . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 0.9800 . ?
C2U H65 0.9800 . ?
C2U H66 0.9800 . ?
C2U H67 0.9800 . ?
C4U H68 0.9800 . ?
C4U H69 0.9800 . ?
C4U H70 0.9799 . ?
O4 O4 1.7180 2_655 ?
C63 N5 1.25(3) . ?
C63 C64 1.37(3) . ?
C67 C67 0.81(10) 2_667 ?
C67 N6 1.13(7) 2_667 ?
C67 N6 1.39(7) . ?
O6 O6 1.7268 2_576 ?
C44C H80 0.9800 . ?
C44C H81 0.9800 . ?
C44C H82 0.9800 . ?
C42C H83 0.9807 . ?
C42C H84 0.9755 . ?
C42C H85 0.9834 . ?
C43C H86 0.9826 . ?
C43C H87 0.9759 . ?
C43C H88 0.9808 . ?
N6 C67 1.13(7) 2_667 ?

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
N1A C1A C20A 124.1(4) . . ?
N1A C1A C2A 110.2(4) . . ?
C20A C1A C2A 125.6(4) . . ?
C3A C2A C1A 106.9(4) . . ?
C3A C2A C1C 127.0(4) . . ?
C1A C2A C1C 126.1(4) . . ?
C2A C3A C4A 107.1(4) . . ?
C2A C3A H3A 126.5 . . ?
C4A C3A H3A 126.5 . . ?
N1A C4A C5A 125.5(4) . . ?
N1A C4A C3A 110.1(4) . . ?
C5A C4A C3A 124.2(4) . . ?
C6A C5A C4A 120.5(5) . . ?
C6A C5A C21A 119.8(4) . . ?
C4A C5A C21A 119.4(4) . . ?
C5A C6A N2A 126.3(4) . . ?
C5A C6A C7A 123.5(5) . . ?
N2A C6A C7A 109.4(4) . . ?
C8A C7A C6A 107.4(5) . . ?
C8A C7A H7A 126.3 . . ?
C6A C7A H7A 126.3 . . ?
C7A C8A C9A 106.8(5) . . ?
C7A C8A H8A 126.6 . . ?
C9A C8A H8A 126.6 . . ?
N2A C9A C10A 125.9(5) . . ?
N2A C9A C8A 110.0(4) . . ?
C10A C9A C8A 123.9(5) . . ?
C11A C10A C9A 120.9(5) . . ?
C11A C10A C35A 118.6(5) . . ?
C9A C10A C35A 120.3(5) . . ?
N3A C11A C10A 125.5(5) . . ?
N3A C11A C12A 110.1(4) . . ?
C10A C11A C12A 124.1(5) . . ?
C13A C12A C11A 107.0(5) . . ?
C13A C12A H12A 126.5 . . ?
C11A C12A H12A 126.5 . . ?
C12A C13A C14A 107.5(5) . . ?
C12A C13A H13A 126.3 . . ?
C14A C13A H13A 126.3 . . ?
N3A C14A C15A 125.6(4) . . ?
N3A C14A C13A 110.2(5) . . ?
C15A C14A C13A 123.9(5) . . ?
C16A C15A C14A 121.3(4) . . ?
C16A C15A C49A 119.6(4) . . ?
C14A C15A C49A 118.9(4) . . ?
N4A C16A C15A 124.0(4) . . ?
N4A C16A C17A 110.6(4) . . ?
C15A C16A C17A 125.2(4) . . ?
C18A C17A C16A 106.7(5) . . ?
C18A C17A H17A 126.6 . . ?
C16A C17A H17A 126.6 . . ?
C17A C18A C19A 107.1(5) . . ?
C17A C18A H18A 126.4 . . ?
C19A C18A H18A 126.4 . . ?
C20A C19A N4A 124.8(5) . . ?
C20A C19A C18A 124.2(5) . . ?
N4A C19A C18A 110.6(4) . . ?
C19A C20A C1A 123.9(5) . . ?
C19A C20A H20A 118.0 . . ?
C1A C20A H20A 118.0 . . ?
C26A C21A C22A 119.8(5) . . ?
C26A C21A C5A 121.3(5) . . ?
C22A C21A C5A 119.0(5) . . ?
C23A C22A C21A 121.0(5) . . ?
C23A C22A H22A 119.5 . . ?
C21A C22A H22A 119.5 . . ?
C24A C23A C22A 117.6(5) . . ?
C24A C23A C27A 121.3(5) . . ?
C22A C23A C27A 121.0(5) . . ?
C23A C24A C25A 122.8(5) . . ?
C23A C24A H24A 118.6 . . ?
C25A C24A H24A 118.6 . . ?
C26A C25A C24A 118.4(5) . . ?
C26A C25A C31A 121.2(5) . . ?
C24A C25A C31A 120.4(5) . . ?
C25A C26A C21A 120.3(5) . . ?
C25A C26A H26A 119.8 . . ?
C21A C26A H26A 119.8 . . ?
C28A C27A C29A 109.6(6) . . ?
C28A C27A C30A 107.2(6) . . ?
C29A C27A C30A 110.2(6) . . ?
C28A C27A C23A 111.9(5) . . ?
C29A C27A C23A 107.7(5) . . ?
C30A C27A C23A 110.3(5) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C30A H30A 109.5 . . ?
C27A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C33A C31A C32A 109.2(6) . . ?
C33A C31A C34A 108.7(6) . . ?
C32A C31A C34A 109.1(6) . . ?
C33A C31A C25A 112.5(5) . . ?
C32A C31A C25A 109.4(5) . . ?
C34A C31A C25A 107.8(5) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C36A C35A C40A 119.1(5) . . ?
C36A C35A C10A 121.2(5) . . ?
C40A C35A C10A 119.7(4) . . ?
C37A C36A C35A 120.9(5) . . ?
C37A C36A H36A 119.5 . . ?
C35A C36A H36A 119.5 . . ?
C38A C37A C36A 118.0(5) . . ?
C38A C37A C41A 121.9(5) . . ?
C36A C37A C41A 120.1(5) . . ?
C37A C38A C39A 122.8(5) . . ?
C37A C38A H38A 118.6 . . ?
C39A C38A H38A 118.6 . . ?
C40A C39A C38A 117.7(5) . . ?
C40A C39A C45A 122.2(5) . . ?
C38A C39A C45A 120.1(5) . . ?
C39A C40A C35A 121.6(5) . . ?
C39A C40A H40A 119.2 . . ?
C35A C40A H40A 119.2 . . ?
C42C C41A C42A 55.4(17) . . ?
C42C C41A C44A 125.9(15) . . ?
C42A C41A C44A 114.6(10) . . ?
C42C C41A C43C 102(2) . . ?
C42A C41A C43C 134.9(15) . . ?
C44A C41A C43C 43.4(16) . . ?
C42C C41A C37A 116.9(14) . . ?
C42A C41A C37A 114.7(8) . . ?
C44A C41A C37A 114.5(7) . . ?
C43C C41A C37A 110.3(14) . . ?
C42C C41A C43A 49.7(17) . . ?
C42A C41A C43A 104.7(11) . . ?
C44A C41A C43A 101.7(10) . . ?
C43C C41A C43A 60.5(18) . . ?
C37A C41A C43A 104.6(8) . . ?
C42C C41A C44C 126(2) . . ?
C42A C41A C44C 77.5(15) . . ?
C44A C41A C44C 50.1(14) . . ?
C43C C41A C44C 93(2) . . ?
C37A C41A C44C 105.0(13) . . ?
C43A C41A C44C 145.9(14) . . ?
C41A C42A H71 109.5 . . ?
C41A C42A H72 109.5 . . ?
C41A C42A H73 109.4 . . ?
C41A C43A H74 109.5 . . ?
C41A C43A H75 109.5 . . ?
C41A C43A H76 109.4 . . ?
C41A C44A H77 109.5 . . ?
C41A C44A H78 109.4 . . ?
C41A C44A H79 109.5 . . ?
C46A C45A C47A 107.8(6) . . ?
C46A C45A C39A 110.1(5) . . ?
C47A C45A C39A 108.9(5) . . ?
C46A C45A C48A 108.8(6) . . ?
C47A C45A C48A 107.6(6) . . ?
C39A C45A C48A 113.5(5) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C54A C49A C50A 120.2(5) . . ?
C54A C49A C15A 121.4(4) . . ?
C50A C49A C15A 118.3(4) . . ?
C51A C50A C49A 120.3(5) . . ?
C51A C50A H50A 119.8 . . ?
C49A C50A H50A 119.8 . . ?
C52A C51A C50A 117.7(5) . . ?
C52A C51A C55A 120.4(5) . . ?
C50A C51A C55A 121.9(5) . . ?
C53A C52A C51A 123.7(5) . . ?
C53A C52A H52A 118.2 . . ?
C51A C52A H52A 118.2 . . ?
C52A C53A C54A 117.8(5) . . ?
C52A C53A C59A 123.6(5) . . ?
C54A C53A C59A 118.6(5) . . ?
C49A C54A C53A 120.3(5) . . ?
C49A C54A H54A 119.9 . . ?
C53A C54A H54A 119.9 . . ?
C58A C55A C56A 108.5(6) . . ?
C58A C55A C51A 108.9(5) . . ?
C56A C55A C51A 112.8(5) . . ?
C58A C55A C57A 109.4(6) . . ?
C56A C55A C57A 107.6(6) . . ?
C51A C55A C57A 109.5(5) . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C55A C57A H57A 109.5 . . ?
C55A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C55A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C55A C58A H58A 109.5 . . ?
C55A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C55A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C61A C59A C62A 112.6(6) . . ?
C61A C59A C53A 112.5(5) . . ?
C62A C59A C53A 110.5(5) . . ?
C61A C59A C60A 105.5(6) . . ?
C62A C59A C60A 107.1(6) . . ?
C53A C59A C60A 108.4(5) . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59A C61A H61A 109.5 . . ?
C59A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C59A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C59A C62A H62A 109.5 . . ?
C59A C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C59A C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
N1B C1B C20B 125.2(4) . . ?
N1B C1B C2B 110.7(4) . . ?
C20B C1B C2B 123.9(4) . . ?
C3B C2B C2C 128.0(4) . . ?
C3B C2B C1B 106.0(4) . . ?
C2C C2B C1B 125.9(4) . . ?
C2B C3B C4B 107.9(4) . . ?
C2B C3B H3B 126.0 . . ?
C4B C3B H3B 126.0 . . ?
N1B C4B C5B 126.1(4) . . ?
N1B C4B C3B 109.1(4) . . ?
C5B C4B C3B 124.7(4) . . ?
C6B C5B C4B 120.4(4) . . ?
C6B C5B C21B 120.2(4) . . ?
C4B C5B C21B 119.4(4) . . ?
N2B C6B C5B 126.1(5) . . ?
N2B C6B C7B 110.4(4) . . ?
C5B C6B C7B 122.9(5) . . ?
C8B C7B C6B 106.9(5) . . ?
C8B C7B H7B 126.5 . . ?
C6B C7B H7B 126.5 . . ?
C7B C8B C9B 107.0(5) . . ?
C7B C8B H8B 126.5 . . ?
C9B C8B H8B 126.5 . . ?
N2B C9B C10B 125.5(5) . . ?
N2B C9B C8B 109.9(4) . . ?
C10B C9B C8B 124.3(5) . . ?
C11B C10B C9B 121.7(5) . . ?
C11B C10B C35B 118.2(4) . . ?
C9B C10B C35B 119.7(4) . . ?
N3B C11B C10B 125.2(4) . . ?
N3B C11B C12B 109.9(4) . . ?
C10B C11B C12B 124.5(5) . . ?
C13B C12B C11B 107.6(5) . . ?
C13B C12B H12B 126.2 . . ?
C11B C12B H12B 126.2 . . ?
C12B C13B C14B 106.8(5) . . ?
C12B C13B H13B 126.6 . . ?
C14B C13B H13B 126.6 . . ?
N3B C14B C15B 126.6(4) . . ?
N3B C14B C13B 109.8(4) . . ?
C15B C14B C13B 123.3(5) . . ?
C14B C15B C16B 120.2(4) . . ?
C14B C15B C49B 119.7(4) . . ?
C16B C15B C49B 120.1(4) . . ?
N4B C16B C15B 124.9(4) . . ?
N4B C16B C17B 110.1(4) . . ?
C15B C16B C17B 124.8(4) . . ?
C18B C17B C16B 107.2(4) . . ?
C18B C17B H17B 126.4 . . ?
C16B C17B H17B 126.4 . . ?
C17B C18B C19B 106.8(5) . . ?
C17B C18B H18B 126.6 . . ?
C19B C18B H18B 126.6 . . ?
C20B C19B N4B 124.7(4) . . ?
C20B C19B C18B 124.2(4) . . ?
N4B C19B C18B 110.7(4) . . ?
C19B C20B C1B 123.3(4) . . ?
C19B C20B H20B 118.4 . . ?
C1B C20B H20B 118.4 . . ?
C22B C21B C26B 119.2(5) . . ?
C22B C21B C5B 122.1(5) . . ?
C26B C21B C5B 118.7(5) . . ?
C21B C22B C23B 121.4(5) . . ?
C21B C22B H22B 119.3 . . ?
C23B C22B H22B 119.3 . . ?
C24B C23B C22B 117.9(5) . . ?
C24B C23B C27B 120.8(5) . . ?
C22B C23B C27B 121.2(5) . . ?
C23B C24B C25B 122.4(5) . . ?
C23B C24B H24B 118.8 . . ?
C25B C24B H24B 118.8 . . ?
C24B C25B C26B 117.5(5) . . ?
C24B C25B C31B 120.7(5) . . ?
C26B C25B C31B 121.8(5) . . ?
C21B C26B C25B 121.5(5) . . ?
C21B C26B H26B 119.3 . . ?
C25B C26B H26B 119.3 . . ?
C29B C27B C30D 132.6(13) . . ?
C29B C27B C30B 108.4(8) . . ?
C30D C27B C30B 51.9(15) . . ?
C29B C27B C29D 57.0(14) . . ?
C30D C27B C29D 105.6(19) . . ?
C30B C27B C29D 57.1(14) . . ?
C29B C27B C28D 54.9(13) . . ?
C30D C27B C28D 109.1(19) . . ?
C30B C27B C28D 140.0(13) . . ?
C29D C27B C28D 110.3(19) . . ?
C29B C27B C23B 113.1(7) . . ?
C30D C27B C23B 114.2(13) . . ?
C30B C27B C23B 109.7(7) . . ?
C29D C27B C23B 107.2(13) . . ?
C28D C27B C23B 110.4(12) . . ?
C29B C27B C28B 112.2(9) . . ?
C30D C27B C28B 53.4(15) . . ?
C30B C27B C28B 104.4(8) . . ?
C29D C27B C28B 143.7(14) . . ?
C28D C27B C28B 61.7(13) . . ?
C23B C27B C28B 108.6(7) . . ?
C27B C28B H89 109.5 . . ?
C27B C28B H90 109.5 . . ?
C27B C28B H91 109.5 . . ?
C27B C29B H92 109.5 . . ?
C27B C29B H93 109.5 . . ?
C27B C29B H94 109.5 . . ?
C27B C30B H95 109.5 . . ?
C27B C30B H96 109.5 . . ?
C27B C30B H97 109.5 . . ?
C27B C28D H98 109.5 . . ?
C27B C28D H99 109.5 . . ?
C27B C28D H100 109.5 . . ?
C27B C29D H101 109.5 . . ?
C27B C29D H102 109.5 . . ?
C27B C29D H103 109.5 . . ?
C27B C30D H104 109.5 . . ?
C27B C30D H105 109.5 . . ?
C27B C30D H106 109.5 . . ?
C34B C31B C33B 108.1(7) . . ?
C34B C31B C32B 109.9(8) . . ?
C33B C31B C32B 107.3(7) . . ?
C34B C31B C25B 108.3(6) . . ?
C33B C31B C25B 112.1(5) . . ?
C32B C31B C25B 111.2(6) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36B C35B C40B 120.4(5) . . ?
C36B C35B C10B 119.2(5) . . ?
C40B C35B C10B 120.3(5) . . ?
C37B C36B C35B 120.7(5) . . ?
C37B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C36B C37B C38B 117.6(5) . . ?
C36B C37B C41B 122.9(5) . . ?
C38B C37B C41B 119.5(5) . . ?
C39B C38B C37B 123.2(5) . . ?
C39B C38B H38B 118.4 . . ?
C37B C38B H38B 118.4 . . ?
C38B C39B C40B 117.7(5) . . ?
C38B C39B C45B 122.0(5) . . ?
C40B C39B C45B 120.3(5) . . ?
C35B C40B C39B 120.4(5) . . ?
C35B C40B H40B 119.8 . . ?
C39B C40B H40B 119.8 . . ?
C42B C41B C44B 109.0(5) . . ?
C42B C41B C43B 108.6(5) . . ?
C44B C41B C43B 109.3(5) . . ?
C42B C41B C37B 111.2(5) . . ?
C44B C41B C37B 108.7(5) . . ?
C43B C41B C37B 109.9(5) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47B C45B C46B 111.1(11) . . ?
C47B C45B C48D 130.5(12) . . ?
C46B C45B C48D 25.3(9) . . ?
C47B C45B C47D 73.3(11) . . ?
C46B C45B C47D 127.0(11) . . ?
C48D C45B C47D 112.0(11) . . ?
C47B C45B C39B 110.3(8) . . ?
C46B C45B C39B 113.6(8) . . ?
C48D C45B C39B 111.3(10) . . ?
C47D C45B C39B 113.3(9) . . ?
C47B C45B C46D 34.1(9) . . ?
C46B C45B C46D 83.9(11) . . ?
C48D C45B C46D 108.4(11) . . ?
C47D C45B C46D 106.1(10) . . ?
C39B C45B C46D 105.2(9) . . ?
C47B C45B C48B 107.3(10) . . ?
C46B C45B C48B 106.7(10) . . ?
C48D C45B C48B 84.2(11) . . ?
C47D C45B C48B 34.8(9) . . ?
C39B C45B C48B 107.6(7) . . ?
C46D C45B C48B 137.2(10) . . ?
C45B C46B H107 109.5 . . ?
C45B C46B H108 109.5 . . ?
C45B C46B H109 109.5 . . ?
C45B C47B H110 109.5 . . ?
C45B C47B H111 109.5 . . ?
C45B C47B H112 109.5 . . ?
C45B C48B H113 109.5 . . ?
C45B C48B H114 109.5 . . ?
H113 C48B H114 109.5 . . ?
C45B C48B H115 109.5 . . ?
H113 C48B H115 109.5 . . ?
H114 C48B H115 109.5 . . ?
C45B C47D H116 109.5 . . ?
C45B C47D H117 109.5 . . ?
H116 C47D H117 109.5 . . ?
C45B C47D H118 109.5 . . ?
H116 C47D H118 109.5 . . ?
H117 C47D H118 109.5 . . ?
C45B C48D H119 109.5 . . ?
C45B C48D H120 109.5 . . ?
H119 C48D H120 109.5 . . ?
C45B C48D H121 109.5 . . ?
H119 C48D H121 109.5 . . ?
H120 C48D H121 109.5 . . ?
C45B C46D H122 109.5 . . ?
C45B C46D H123 109.5 . . ?
H122 C46D H123 109.5 . . ?
C45B C46D H124 109.5 . . ?
H122 C46D H124 109.5 . . ?
H123 C46D H124 109.5 . . ?
C50B C49B C54B 119.5(5) . . ?
C50B C49B C15B 121.4(4) . . ?
C54B C49B C15B 119.1(4) . . ?
C49B C50B C51B 121.3(5) . . ?
C49B C50B H50B 119.4 . . ?
C51B C50B H50B 119.4 . . ?
C52B C51B C50B 118.0(5) . . ?
C52B C51B C55B 123.0(5) . . ?
C50B C51B C55B 119.0(4) . . ?
C51B C52B C53B 122.3(5) . . ?
C51B C52B H52B 118.9 . . ?
C53B C52B H52B 118.9 . . ?
C54B C53B C52B 118.4(5) . . ?
C54B C53B C59B 122.2(5) . . ?
C52B C53B C59B 119.4(5) . . ?
C53B C54B C49B 120.6(5) . . ?
C53B C54B H54B 119.7 . . ?
C49B C54B H54B 119.7 . . ?
C56B C55B C58B 108.5(5) . . ?
C56B C55B C51B 110.1(4) . . ?
C58B C55B C51B 112.4(4) . . ?
C56B C55B C57B 109.2(5) . . ?
C58B C55B C57B 108.2(5) . . ?
C51B C55B C57B 108.4(4) . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C55B C57B H57D 109.5 . . ?
C55B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C55B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C55B C58B H58D 109.5 . . ?
C55B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C55B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C61B C59B C62B 110.9(6) . . ?
C61B C59B C53B 109.8(6) . . ?
C62B C59B C53B 112.6(5) . . ?
C61B C59B C60B 107.8(7) . . ?
C62B C59B C60B 105.8(6) . . ?
C53B C59B C60B 109.8(6) . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C59B C61B H61D 109.5 . . ?
C59B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C59B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C59B C62B H62D 109.5 . . ?
C59B C62B H62E 109.5 . . ?
H62D C62B H62E 109.5 . . ?
C59B C62B H62F 109.5 . . ?
H62D C62B H62F 109.5 . . ?
H62E C62B H62F 109.5 . . ?
C2C C1C C2A 128.8(4) . . ?
C2C C1C C5C 111.4(4) . . ?
C2A C1C C5C 119.8(4) . . ?
C1C C2C C2B 129.3(4) . . ?
C1C C2C C3C 111.1(4) . . ?
C2B C2C C3C 119.6(4) . . ?
F2 C3C F1 106.6(4) . . ?
F2 C3C C2C 112.3(4) . . ?
F1 C3C C2C 111.8(4) . . ?
F2 C3C C4C 110.3(4) . . ?
F1 C3C C4C 110.7(4) . . ?
C2C C3C C4C 105.2(4) . . ?
F8 C4C F3 68.9(11) . . ?
F8 C4C F4 37.9(10) . . ?
F3 C4C F4 106.3(6) . . ?
F8 C4C C5C 127.4(11) . . ?
F3 C4C C5C 114.4(6) . . ?
F4 C4C C5C 105.8(5) . . ?
F8 C4C C3C 119.5(10) . . ?
F3 C4C C3C 116.0(6) . . ?
F4 C4C C3C 107.9(5) . . ?
C5C C4C C3C 105.9(4) . . ?
F8 C4C F7 101.4(12) . . ?
F3 C4C F7 33.1(6) . . ?
F4 C4C F7 139.2(8) . . ?
C5C C4C F7 99.7(7) . . ?
C3C C4C F7 94.8(8) . . ?
F5 C5C F6 105.1(4) . . ?
F5 C5C C1C 112.5(4) . . ?
F6 C5C C1C 110.8(4) . . ?
F5 C5C C4C 111.8(4) . . ?
F6 C5C C4C 111.0(4) . . ?
C1C C5C C4C 105.8(4) . . ?
O1S C1S O2S 117.6(9) . . ?
O1S C1S C2S 129.3(9) . . ?
O2S C1S C2S 113.1(8) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O2S C3S C4S 106.8(10) . . ?
O2S C3S H3S1 110.4 . . ?
C4S C3S H3S1 110.4 . . ?
O2S C3S H3S2 110.4 . . ?
C4S C3S H3S2 110.4 . . ?
H3S1 C3S H3S2 108.6 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
O2T C1T O1T 124.1(15) . . ?
O2T C1T C2T 120.1(14) . . ?
O1T C1T C2T 115.7(15) . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C4T C3T O2T 110.8(16) . . ?
C4T C3T H3T1 109.5 . . ?
O2T C3T H3T1 109.5 . . ?
C4T C3T H3T2 109.5 . . ?
O2T C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 108.1 . . ?
C4A N1A C1A 105.7(4) . . ?
C4A N1A Ni1A 127.7(3) . . ?
C1A N1A Ni1A 126.6(3) . . ?
C9A N2A C6A 106.3(4) . . ?
C9A N2A Ni1A 126.4(3) . . ?
C6A N2A Ni1A 127.3(3) . . ?
C14A N3A C11A 105.1(4) . . ?
C14A N3A Ni1A 127.7(3) . . ?
C11A N3A Ni1A 127.1(3) . . ?
C16A N4A C19A 104.9(4) . . ?
C16A N4A Ni1A 128.6(3) . . ?
C19A N4A Ni1A 126.5(3) . . ?
C1B N1B C4B 106.3(4) . . ?
C1B N1B Ni1B 126.8(3) . . ?
C4B N1B Ni1B 126.9(3) . . ?
C9B N2B C6B 105.6(4) . . ?
C9B N2B Ni1B 126.5(3) . . ?
C6B N2B Ni1B 127.9(3) . . ?
C11B N3B C14B 105.8(4) . . ?
C11B N3B Ni1B 127.0(3) . . ?
C14B N3B Ni1B 127.2(3) . . ?
C19B N4B C16B 105.1(4) . . ?
C19B N4B Ni1B 126.6(3) . . ?
C16B N4B Ni1B 128.3(3) . . ?
N3A Ni1A N1A 179.72(18) . . ?
N3A Ni1A N2A 90.39(17) . . ?
N1A Ni1A N2A 89.42(17) . . ?
N3A Ni1A N4A 89.08(17) . . ?
N1A Ni1A N4A 91.11(16) . . ?
N2A Ni1A N4A 179.30(17) . . ?
N3B Ni1B N2B 90.34(17) . . ?
N3B Ni1B N4B 89.25(16) . . ?
N2B Ni1B N4B 179.45(18) . . ?
N3B Ni1B N1B 179.9(2) . . ?
N2B Ni1B N1B 89.65(17) . . ?
N4B Ni1B N1B 90.76(16) . . ?
C1S O2S C3S 115.8(8) . . ?
C1T O2T C3T 116.8(13) . . ?
O2U C3U C4U 104(2) . . ?
O2U C3U H63 111.0 . . ?
C4U C3U H63 111.0 . . ?
O2U C3U H64 111.0 . . ?
C4U C3U H64 111.0 . . ?
H63 C3U H64 109.0 . . ?
C1U O2U C3U 117(2) . . ?
O1U C1U O2U 116(3) . . ?
O1U C1U C2U 128(3) . . ?
O2U C1U C2U 116(2) . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
C3U C4U H68 109.5 . . ?
C3U C4U H69 109.5 . . ?
H68 C4U H69 109.5 . . ?
C3U C4U H70 109.5 . . ?
H68 C4U H70 109.5 . . ?
H69 C4U H70 109.5 . . ?
N5 C63 C64 163(3) . . ?
C67 C67 N6 90(10) 2_667 2_667 ?
C67 C67 N6 54(8) 2_667 . ?
N6 C67 N6 144(5) 2_667 . ?
C41A C44C H80 109.5 . . ?
C41A C44C H81 109.4 . . ?
H80 C44C H81 109.5 . . ?
C41A C44C H82 109.5 . . ?
H80 C44C H82 109.5 . . ?
H81 C44C H82 109.5 . . ?
C41A C42C H83 109.4 . . ?
C41A C42C H84 109.7 . . ?
H83 C42C H84 109.8 . . ?
C41A C42C H85 109.2 . . ?
H83 C42C H85 109.1 . . ?
H84 C42C H85 109.6 . . ?
C41A C43C H86 109.3 . . ?
C41A C43C H87 109.7 . . ?
H86 C43C H87 109.6 . . ?
C41A C43C H88 109.4 . . ?
H86 C43C H88 109.2 . . ?
H87 C43C H88 109.7 . . ?
C67 N6 C67 36(5) 2_667 . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.362
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.111