#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:15:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178775 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/29/4102960.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4102960
loop_
_publ_author_name
'Jianxin Song'
'Naoki Aratani'
'Ji Haeng Heo'
'Dongho Kim'
'Hiroshi Shinokubo'
'Atsuhiro Osuka'
_publ_section_title
;
 Directly Pd(II)-Bridged Porphyrin Belts with Remarkable Curvatures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11868
_journal_page_last               11869
_journal_paper_doi               10.1021/ja1046654
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'2(C134 H146 N10 Ni2), 3.44(C7 H8), 1.31(C7 H7), C7, 4.25(C2'
_chemical_formula_sum            'C316.74 H356.19 N20 Ni4 O6.75'
_chemical_formula_weight         4786.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.861(2)
_cell_angle_beta                 93.037(2)
_cell_angle_gamma                95.182(2)
_cell_formula_units_Z            1
_cell_length_a                   9.372(1)
_cell_length_b                   15.564(1)
_cell_length_c                   48.161(4)
_cell_measurement_reflns_used    8332
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      56.491
_cell_measurement_theta_min      4.925
_cell_volume                     6946.0(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            37670
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.8801
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2566
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1981
_refine_ls_number_reflns         25351
_refine_ls_number_restraints     1918
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0926P)²+6.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                16506
_reflns_number_total             25351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1046654_si_002.cif
_cod_data_source_block           81021so
_cod_database_code               4102960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.1570(4) 0.8486(2) 0.13731(7) 0.0234(8) Uani 1 1 d U . .
C2A C 0.0828(4) 0.7851(2) 0.15195(7) 0.0263(8) Uani 1 1 d U . .
H2A H 0.0527 0.7268 0.1447 0.032 Uiso 1 1 calc R . .
C3A C 0.0624(4) 0.8217(2) 0.17785(7) 0.0250(8) Uani 1 1 d U . .
C4A C 0.1192(4) 0.9117(2) 0.17883(7) 0.0240(8) Uani 1 1 d U . .
C5A C 0.0933(4) 0.9750(2) 0.19948(7) 0.0255(8) Uani 1 1 d U . .
H5A H 0.0643 0.9582 0.2169 0.031 Uiso 1 1 calc R . .
C6A C 0.1079(4) 1.0624(2) 0.19588(7) 0.0245(8) Uani 1 1 d U . .
C7A C 0.0422(4) 1.1284(2) 0.21287(8) 0.0263(8) Uani 1 1 d U . .
C8A C 0.0545(4) 1.2000(2) 0.19897(8) 0.0298(9) Uani 1 1 d U . .
H8A H 0.0171 1.2536 0.2043 0.036 Uiso 1 1 calc R . .
C9A C 0.1337(4) 1.1810(2) 0.17490(8) 0.0285(8) Uani 1 1 d U . .
C10A C 0.1873(5) 1.2431(2) 0.15820(8) 0.0316(9) Uani 1 1 d U . .
C11A C 0.2915(4) 1.2248(2) 0.13991(8) 0.0298(9) Uani 1 1 d U . .
C12A C 0.3747(5) 1.2895(2) 0.12684(8) 0.0345(9) Uani 1 1 d U . .
H12A H 0.3634 1.3499 0.1284 0.041 Uiso 1 1 calc R . .
C13A C 0.4710(4) 1.2495(2) 0.11202(8) 0.0324(9) Uani 1 1 d U . .
H13A H 0.5435 1.2762 0.1018 0.039 Uiso 1 1 calc R . .
C14A C 0.4439(4) 1.1583(2) 0.11451(8) 0.0267(8) Uani 1 1 d U . .
C15A C 0.5069(4) 1.0943(2) 0.09857(8) 0.0275(8) Uani 1 1 d U . .
C16A C 0.4547(4) 1.0073(2) 0.09746(7) 0.0247(8) Uani 1 1 d U . .
C17A C 0.4888(4) 0.9416(3) 0.07662(8) 0.0315(9) Uani 1 1 d U . .
H17A H 0.5619 0.9468 0.0638 0.038 Uiso 1 1 calc R . .
C18A C 0.3976(4) 0.8709(3) 0.07858(8) 0.0308(9) Uani 1 1 d U . .
H18A H 0.3910 0.8178 0.0668 0.037 Uiso 1 1 calc R . .
C19A C 0.3129(4) 0.8905(2) 0.10159(7) 0.0249(8) Uani 1 1 d U . .
C20A C 0.2124(4) 0.8313(2) 0.11154(7) 0.0245(8) Uani 1 1 d U . .
C21A C 0.1686(4) 0.7475(2) 0.09377(7) 0.0233(8) Uani 1 1 d U . .
C22A C 0.2498(4) 0.6768(2) 0.09409(7) 0.0246(8) Uani 1 1 d U . .
H22A H 0.3327 0.6806 0.1065 0.030 Uiso 1 1 calc R . .
C23A C 0.2113(4) 0.6010(2) 0.07654(7) 0.0263(8) Uani 1 1 d U . .
C24A C 0.0868(4) 0.5975(3) 0.05895(8) 0.0313(9) Uani 1 1 d U A .
H24A H 0.0595 0.5460 0.0468 0.038 Uiso 1 1 calc R . .
C25A C 0.0016(5) 0.6656(3) 0.05854(8) 0.0375(10) Uani 1 1 d U . .
C26A C 0.0457(4) 0.7409(3) 0.07630(8) 0.0317(9) Uani 1 1 d U A .
H26A H -0.0104 0.7889 0.0764 0.038 Uiso 1 1 calc R . .
C27A C 0.3033(4) 0.5242(2) 0.07487(8) 0.0300(9) Uani 1 1 d U . .
C28A C 0.4166(6) 0.5321(3) 0.09877(11) 0.0664(17) Uani 1 1 d U . .
H28A H 0.4771 0.5869 0.0990 0.100 Uiso 1 1 calc R . .
H28B H 0.4760 0.4835 0.0964 0.100 Uiso 1 1 calc R . .
H28C H 0.3701 0.5310 0.1165 0.100 Uiso 1 1 calc R . .
C29A C 0.2133(5) 0.4387(3) 0.07520(11) 0.0525(13) Uani 1 1 d U . .
H29A H 0.1385 0.4319 0.0599 0.079 Uiso 1 1 calc R . .
H29B H 0.1685 0.4376 0.0931 0.079 Uiso 1 1 calc R . .
H29C H 0.2746 0.3910 0.0728 0.079 Uiso 1 1 calc R . .
C30A C 0.3768(6) 0.5222(3) 0.04730(11) 0.0570(14) Uani 1 1 d U . .
H30A H 0.4359 0.5772 0.0467 0.086 Uiso 1 1 calc R . .
H30B H 0.3038 0.5141 0.0317 0.086 Uiso 1 1 calc R . .
H30C H 0.4377 0.4742 0.0458 0.086 Uiso 1 1 calc R . .
C31A C -0.1423(12) 0.6572(8) 0.0405(2) 0.042(2) Uani 0.75 1 d PU A 15
C32A C -0.1958(8) 0.5627(5) 0.03013(19) 0.079(3) Uani 0.75 1 d PU A 15
H32A H -0.2056 0.5291 0.0462 0.118 Uiso 0.75 1 calc PR A 15
H32B H -0.1267 0.5380 0.0178 0.118 Uiso 0.75 1 calc PR A 15
H32C H -0.2892 0.5608 0.0198 0.118 Uiso 0.75 1 calc PR A 15
C33A C -0.2646(9) 0.6936(6) 0.05759(18) 0.047(2) Uani 0.75 1 d PU A 15
H33A H -0.2868 0.6566 0.0724 0.070 Uiso 0.75 1 calc PR A 15
H33B H -0.3505 0.6943 0.0451 0.070 Uiso 0.75 1 calc PR A 15
H33C H -0.2333 0.7528 0.0660 0.070 Uiso 0.75 1 calc PR A 15
C34A C -0.1187(10) 0.7099(7) 0.0163(2) 0.071(3) Uani 0.75 1 d PU A 15
H34A H -0.0395 0.6889 0.0058 0.107 Uiso 0.75 1 calc PR A 15
H34B H -0.0949 0.7711 0.0233 0.107 Uiso 0.75 1 calc PR A 15
H34C H -0.2064 0.7037 0.0039 0.107 Uiso 0.75 1 calc PR A 15
C31V C -0.114(4) 0.669(3) 0.0357(9) 0.045(4) Uani 0.25 1 d PU A 16
C32V C -0.106(3) 0.6083(17) 0.0107(5) 0.069(4) Uani 0.25 1 d PU A 16
H32G H -0.0197 0.6247 0.0012 0.104 Uiso 0.25 1 calc PR A 16
H32H H -0.1913 0.6102 -0.0019 0.104 Uiso 0.25 1 calc PR A 16
H32I H -0.1030 0.5494 0.0161 0.104 Uiso 0.25 1 calc PR A 16
C33V C -0.109(3) 0.7576(14) 0.0229(5) 0.043(5) Uani 0.25 1 d PU A 16
H33G H -0.1119 0.8048 0.0379 0.065 Uiso 0.25 1 calc PR A 16
H33H H -0.1927 0.7569 0.0097 0.065 Uiso 0.25 1 calc PR A 16
H33I H -0.0211 0.7664 0.0131 0.065 Uiso 0.25 1 calc PR A 16
C34V C -0.237(3) 0.6591(19) 0.0513(6) 0.056(5) Uani 0.25 1 d PU A 16
H34G H -0.2300 0.7048 0.0671 0.084 Uiso 0.25 1 calc PR A 16
H34H H -0.2436 0.6022 0.0584 0.084 Uiso 0.25 1 calc PR A 16
H34I H -0.3230 0.6638 0.0393 0.084 Uiso 0.25 1 calc PR A 16
C35A C 0.6128(4) 1.1199(2) 0.07827(8) 0.0271(8) Uani 1 1 d U . .
C36A C 0.7537(4) 1.0986(2) 0.08025(8) 0.0301(9) Uani 1 1 d U . .
H36A H 0.7844 1.0683 0.0953 0.036 Uiso 1 1 calc R . .
C37A C 0.8498(4) 1.1206(3) 0.06071(8) 0.0322(9) Uani 1 1 d U B .
C38A C 0.8014(4) 1.1659(3) 0.03899(8) 0.0339(9) Uani 1 1 d U . .
H38A H 0.8668 1.1825 0.0257 0.041 Uiso 1 1 calc R . .
C39A C 0.6608(4) 1.1876(3) 0.03615(8) 0.0329(9) Uani 1 1 d U . .
C40A C 0.5685(4) 1.1634(2) 0.05604(8) 0.0296(9) Uani 1 1 d U . .
H40A H 0.4718 1.1769 0.0544 0.036 Uiso 1 1 calc R . .
C41A C 1.0041(5) 1.0972(3) 0.06237(9) 0.0458(11) Uani 1 1 d U . .
C42A C 1.0319(7) 1.0419(6) 0.08581(15) 0.067(2) Uani 0.765(7) 1 d PU B 7
H42A H 1.0131 1.0736 0.1037 0.100 Uiso 0.765(7) 1 calc PR B 7
H42B H 1.1322 1.0286 0.0862 0.100 Uiso 0.765(7) 1 calc PR B 7
H42C H 0.9685 0.9878 0.0827 0.100 Uiso 0.765(7) 1 calc PR B 7
C43A C 1.0372(8) 1.0524(6) 0.03489(15) 0.065(2) Uani 0.765(7) 1 d PU B 7
H43A H 1.1368 1.0378 0.0359 0.098 Uiso 0.765(7) 1 calc PR B 7
H43B H 1.0242 1.0909 0.0202 0.098 Uiso 0.765(7) 1 calc PR B 7
H43C H 0.9724 0.9991 0.0305 0.098 Uiso 0.765(7) 1 calc PR B 7
C44A C 1.1045(7) 1.1829(5) 0.06843(16) 0.062(2) Uani 0.765(7) 1 d PU B 7
H44A H 1.0838 1.2130 0.0864 0.093 Uiso 0.765(7) 1 calc PR B 7
H44B H 1.0883 1.2201 0.0536 0.093 Uiso 0.765(7) 1 calc PR B 7
H44C H 1.2048 1.1696 0.0691 0.093 Uiso 0.765(7) 1 calc PR B 7
C42I C 1.006(2) 0.9935(17) 0.0634(6) 0.067(5) Uani 0.235(7) 1 d PU B 8
H42D H 0.9529 0.9625 0.0467 0.101 Uiso 0.235(7) 1 calc PR B 8
H42E H 0.9596 0.9767 0.0801 0.101 Uiso 0.235(7) 1 calc PR B 8
H42F H 1.1049 0.9785 0.0641 0.101 Uiso 0.235(7) 1 calc PR B 8
C43I C 1.081(2) 1.1417(18) 0.0869(5) 0.062(5) Uani 0.235(7) 1 d PU B 8
H43D H 1.1800 1.1266 0.0876 0.093 Uiso 0.235(7) 1 calc PR B 8
H43E H 1.0344 1.1244 0.1036 0.093 Uiso 0.235(7) 1 calc PR B 8
H43F H 1.0799 1.2044 0.0865 0.093 Uiso 0.235(7) 1 calc PR B 8
C44I C 1.098(2) 1.1178(19) 0.0365(5) 0.058(5) Uani 0.235(7) 1 d PU B 8
H44D H 1.0554 1.0836 0.0194 0.087 Uiso 0.235(7) 1 calc PR B 8
H44E H 1.1964 1.1026 0.0402 0.087 Uiso 0.235(7) 1 calc PR B 8
H44F H 1.1009 1.1797 0.0342 0.087 Uiso 0.235(7) 1 calc PR B 8
C45A C 0.6044(5) 1.2333(3) 0.01147(9) 0.0405(10) Uani 1 1 d U . .
C46A C 0.7174(5) 1.2573(3) -0.00797(9) 0.0520(13) Uani 1 1 d U . .
H46A H 0.7605 1.2051 -0.0152 0.078 Uiso 1 1 calc R . .
H46B H 0.7917 1.2990 0.0021 0.078 Uiso 1 1 calc R . .
H46C H 0.6738 1.2836 -0.0236 0.078 Uiso 1 1 calc R . .
C47A C 0.4872(5) 1.1700(3) -0.00594(9) 0.0479(12) Uani 1 1 d U . .
H47A H 0.4109 1.1529 0.0061 0.072 Uiso 1 1 calc R . .
H47B H 0.5301 1.1183 -0.0136 0.072 Uiso 1 1 calc R . .
H47C H 0.4467 1.1989 -0.0213 0.072 Uiso 1 1 calc R . .
C48A C 0.5341(5) 1.3127(3) 0.02275(9) 0.0445(11) Uani 1 1 d U . .
H48A H 0.4603 1.2956 0.0353 0.067 Uiso 1 1 calc R . .
H48B H 0.4899 1.3388 0.0072 0.067 Uiso 1 1 calc R . .
H48C H 0.6068 1.3550 0.0331 0.067 Uiso 1 1 calc R . .
C49A C 0.1444(5) 1.3331(2) 0.16197(8) 0.0314(9) Uani 1 1 d U . .
C50A C 0.2309(5) 1.3965(2) 0.17910(9) 0.0347(9) Uani 1 1 d U . .
H50A H 0.3126 1.3812 0.1893 0.042 Uiso 1 1 calc R . .
C51A C 0.1983(4) 1.4824(2) 0.18136(9) 0.0328(9) Uani 1 1 d U . .
C52A C 0.0775(4) 1.5017(2) 0.16609(9) 0.0333(9) Uani 1 1 d U . .
H52A H 0.0540 1.5601 0.1677 0.040 Uiso 1 1 calc R . .
C53A C -0.0104(4) 1.4403(2) 0.14864(8) 0.0308(9) Uani 1 1 d U . .
C54A C 0.0262(4) 1.3544(2) 0.14683(9) 0.0323(9) Uani 1 1 d U . .
H54A H -0.0313 1.3105 0.1350 0.039 Uiso 1 1 calc R . .
C55A C 0.2915(5) 1.5543(3) 0.20028(9) 0.0374(10) Uani 1 1 d U . .
C56A C 0.3395(6) 1.6281(3) 0.18286(11) 0.0546(13) Uani 1 1 d U . .
H56A H 0.2548 1.6496 0.1741 0.082 Uiso 1 1 calc R . .
H56B H 0.4003 1.6062 0.1683 0.082 Uiso 1 1 calc R . .
H56C H 0.3939 1.6754 0.1951 0.082 Uiso 1 1 calc R . .
C57A C 0.2005(5) 1.5888(3) 0.22370(10) 0.0549(13) Uani 1 1 d U . .
H57A H 0.1137 1.6095 0.2155 0.082 Uiso 1 1 calc R . .
H57B H 0.2562 1.6368 0.2354 0.082 Uiso 1 1 calc R . .
H57C H 0.1734 1.5422 0.2352 0.082 Uiso 1 1 calc R . .
C58A C 0.4262(5) 1.5223(3) 0.21330(11) 0.0511(12) Uani 1 1 d U . .
H58A H 0.4815 1.5704 0.2250 0.077 Uiso 1 1 calc R . .
H58B H 0.4850 1.5001 0.1985 0.077 Uiso 1 1 calc R . .
H58C H 0.3986 1.4758 0.2248 0.077 Uiso 1 1 calc R . .
C59A C -0.1439(5) 1.4642(3) 0.13216(9) 0.0394(10) Uani 1 1 d U . .
C60A C -0.2688(6) 1.4641(5) 0.15094(13) 0.088(2) Uani 1 1 d U . .
H60A H -0.3542 1.4792 0.1406 0.133 Uiso 1 1 calc R . .
H60B H -0.2447 1.5067 0.1673 0.133 Uiso 1 1 calc R . .
H60C H -0.2881 1.4063 0.1571 0.133 Uiso 1 1 calc R . .
C61A C -0.1176(6) 1.5537(3) 0.12264(12) 0.0651(16) Uani 1 1 d U . .
H61A H -0.0368 1.5549 0.1105 0.098 Uiso 1 1 calc R . .
H61B H -0.0951 1.5966 0.1390 0.098 Uiso 1 1 calc R . .
H61C H -0.2038 1.5675 0.1122 0.098 Uiso 1 1 calc R . .
C62A C -0.1839(6) 1.4014(3) 0.10569(12) 0.0619(15) Uani 1 1 d U . .
H62A H -0.1026 1.4014 0.0937 0.093 Uiso 1 1 calc R . .
H62B H -0.2673 1.4199 0.0956 0.093 Uiso 1 1 calc R . .
H62C H -0.2073 1.3428 0.1109 0.093 Uiso 1 1 calc R . .
C1B C 0.1366(5) 1.0406(3) 0.35107(8) 0.0338(9) Uani 1 1 d U E .
C2B C 0.0558(5) 1.0924(3) 0.33470(8) 0.0374(10) Uani 1 1 d U . .
H2B H 0.0179 1.1448 0.3413 0.045 Uiso 1 1 calc R . .
C3B C 0.0423(5) 1.0538(3) 0.30805(8) 0.0331(9) Uani 1 1 d U . .
C4B C 0.1072(5) 0.9734(3) 0.30852(8) 0.0323(9) Uani 1 1 d U E .
C5B C 0.0923(4) 0.9071(2) 0.28704(7) 0.0302(9) Uani 1 1 d U . .
H5B H 0.0661 0.9198 0.2687 0.036 Uiso 1 1 calc R . .
C6B C 0.1141(5) 0.8233(2) 0.29123(7) 0.0306(9) Uani 1 1 d U E .
C7B C 0.0534(5) 0.7481(2) 0.27304(8) 0.0316(9) Uani 1 1 d U . .
C8B C 0.0667(5) 0.6791(3) 0.28761(8) 0.0377(10) Uani 1 1 d U . .
H8B H 0.0305 0.6208 0.2817 0.045 Uiso 1 1 calc R . .
C9B C 0.1447(5) 0.7093(3) 0.31347(8) 0.0357(9) Uani 1 1 d U E .
C10B C 0.2003(5) 0.6573(3) 0.33202(8) 0.0413(10) Uani 1 1 d U . .
C11B C 0.3047(5) 0.6889(3) 0.35265(8) 0.0412(10) Uani 1 1 d U E .
C12B C 0.3912(6) 0.6365(3) 0.36796(9) 0.0490(12) Uani 1 1 d U . .
H12B H 0.3827 0.5749 0.3665 0.059 Uiso 1 1 calc R E .
C13B C 0.4869(5) 0.6905(3) 0.38483(9) 0.0453(11) Uani 1 1 d U E .
H13B H 0.5599 0.6742 0.3971 0.054 Uiso 1 1 calc R . .
C14B C 0.4573(5) 0.7774(3) 0.38062(8) 0.0352(9) Uani 1 1 d U . .
C15B C 0.5160(5) 0.8507(3) 0.39768(8) 0.0338(9) Uani 1 1 d U E .
C16B C 0.4558(5) 0.9290(3) 0.39736(8) 0.0353(9) Uani 1 1 d U . .
C17B C 0.4903(5) 1.0022(3) 0.41833(8) 0.0410(10) Uani 1 1 d U E .
H17B H 0.5668 1.0090 0.4324 0.049 Uiso 1 1 calc R . .
C18B C 0.3938(5) 1.0587(3) 0.41416(8) 0.0412(11) Uani 1 1 d U . .
H18B H 0.3864 1.1119 0.4253 0.049 Uiso 1 1 calc R E .
C19B C 0.3037(5) 1.0245(3) 0.38991(8) 0.0371(10) Uani 1 1 d U E .
C20B C 0.1965(5) 1.0675(3) 0.37792(7) 0.0350(9) Uani 1 1 d U . .
C21B C 0.1559(5) 1.1489(3) 0.39361(8) 0.0356(9) Uani 1 1 d U E .
C22B C 0.2414(5) 1.2263(3) 0.39412(8) 0.0369(10) Uani 1 1 d U . .
H22B H 0.3236 1.2287 0.3834 0.044 Uiso 1 1 calc R E .
C23B C 0.2086(5) 1.3007(3) 0.41013(8) 0.0370(10) Uani 1 1 d U C .
C24B C 0.0875(5) 1.2949(3) 0.42541(8) 0.0365(10) Uani 1 1 d U . .
H24B H 0.0646 1.3452 0.4365 0.044 Uiso 1 1 calc R E .
C25B C -0.0020(5) 1.2183(3) 0.42511(8) 0.0369(10) Uani 1 1 d U E .
C26B C 0.0352(5) 1.1452(3) 0.40874(8) 0.0377(10) Uani 1 1 d U . .
H26B H -0.0238 1.0920 0.4080 0.045 Uiso 1 1 calc R E .
C27B C 0.3078(5) 1.3857(3) 0.41166(10) 0.0440(11) Uani 1 1 d U . .
C28B C 0.4174(12) 1.3916(7) 0.3902(2) 0.062(3) Uani 0.641(11) 1 d PU C 3
H28D H 0.4735 1.4484 0.3934 0.094 Uiso 0.641(11) 1 calc PR C 3
H28E H 0.3689 1.3846 0.3715 0.094 Uiso 0.641(11) 1 calc PR C 3
H28F H 0.4816 1.3458 0.3918 0.094 Uiso 0.641(11) 1 calc PR C 3
C29B C 0.2151(10) 1.4659(5) 0.4084(2) 0.054(2) Uani 0.641(11) 1 d PU C 3
H29D H 0.1411 1.4661 0.4220 0.081 Uiso 0.641(11) 1 calc PR C 3
H29E H 0.1694 1.4605 0.3894 0.081 Uiso 0.641(11) 1 calc PR C 3
H29F H 0.2780 1.5202 0.4117 0.081 Uiso 0.641(11) 1 calc PR C 3
C30B C 0.3848(13) 1.4050(7) 0.4412(2) 0.076(3) Uani 0.641(11) 1 d PU C 3
H30D H 0.3138 1.4013 0.4554 0.115 Uiso 0.641(11) 1 calc PR C 3
H30E H 0.4353 1.4634 0.4432 0.115 Uiso 0.641(11) 1 calc PR C 3
H30F H 0.4540 1.3624 0.4437 0.115 Uiso 0.641(11) 1 calc PR C 3
C28G C 0.341(2) 1.3963(10) 0.3812(3) 0.051(4) Uani 0.359(11) 1 d PU C 4
H28G H 0.3808 1.3441 0.3730 0.077 Uiso 0.359(11) 1 calc PR C 4
H28H H 0.4117 1.4467 0.3808 0.077 Uiso 0.359(11) 1 calc PR C 4
H28I H 0.2531 1.4050 0.3705 0.077 Uiso 0.359(11) 1 calc PR C 4
C29G C 0.2505(19) 1.4583(10) 0.4262(4) 0.062(4) Uani 0.359(11) 1 d PU C 4
H29G H 0.3186 1.5101 0.4264 0.093 Uiso 0.359(11) 1 calc PR C 4
H29H H 0.2344 1.4465 0.4454 0.093 Uiso 0.359(11) 1 calc PR C 4
H29I H 0.1593 1.4682 0.4167 0.093 Uiso 0.359(11) 1 calc PR C 4
C30G C 0.4540(18) 1.3643(10) 0.4262(4) 0.059(4) Uani 0.359(11) 1 d PU C 4
H30G H 0.4884 1.3139 0.4156 0.088 Uiso 0.359(11) 1 calc PR C 4
H30H H 0.4384 1.3514 0.4453 0.088 Uiso 0.359(11) 1 calc PR C 4
H30I H 0.5257 1.4144 0.4266 0.088 Uiso 0.359(11) 1 calc PR C 4
C31B C -0.1376(5) 1.2126(3) 0.44125(10) 0.0483(11) Uani 1 1 d U . .
C32B C -0.2671(6) 1.2043(4) 0.42063(13) 0.0771(18) Uani 1 1 d U E .
H32D H -0.3550 1.2003 0.4308 0.116 Uiso 1 1 calc R . .
H32E H -0.2656 1.1518 0.4075 0.116 Uiso 1 1 calc R . .
H32F H -0.2644 1.2552 0.4102 0.116 Uiso 1 1 calc R . .
C33B C -0.1440(7) 1.2940(4) 0.46182(15) 0.095(2) Uani 1 1 d U E .
H33D H -0.0609 1.3002 0.4753 0.142 Uiso 1 1 calc R . .
H33E H -0.2325 1.2885 0.4717 0.142 Uiso 1 1 calc R . .
H33F H -0.1428 1.3451 0.4515 0.142 Uiso 1 1 calc R . .
C34B C -0.1449(6) 1.1328(4) 0.45748(12) 0.0671(16) Uani 1 1 d U E .
H34D H -0.0620 1.1374 0.4710 0.101 Uiso 1 1 calc R . .
H34E H -0.1440 1.0803 0.4444 0.101 Uiso 1 1 calc R . .
H34F H -0.2336 1.1295 0.4674 0.101 Uiso 1 1 calc R . .
C35B C 0.6292(5) 0.8406(3) 0.41980(8) 0.0357(9) Uani 1 1 d U . .
C36B C 0.7655(5) 0.8227(3) 0.41310(9) 0.0384(10) Uani 1 1 d U E .
H36B H 0.7887 0.8180 0.3941 0.046 Uiso 1 1 calc R . .
C37B C 0.8706(5) 0.8112(3) 0.43399(9) 0.0412(10) Uani 1 1 d U . .
C38B C 0.8335(5) 0.8215(3) 0.46115(9) 0.0422(10) Uani 1 1 d U E .
H38B H 0.9041 0.8144 0.4754 0.051 Uiso 1 1 calc R . .
C39B C 0.6996(5) 0.8417(3) 0.46919(9) 0.0430(10) Uani 1 1 d U . .
C40B C 0.5971(5) 0.8497(3) 0.44780(9) 0.0420(10) Uani 1 1 d U E .
H40B H 0.5031 0.8617 0.4524 0.050 Uiso 1 1 calc R . .
C41B C 1.0204(6) 0.7917(4) 0.42626(11) 0.0598(13) Uani 1 1 d DU D .
C42B C 1.0948(13) 0.8833(9) 0.4181(3) 0.075(3) Uani 0.517(8) 1 d PU D 1
H42G H 1.0882 0.9288 0.4335 0.113 Uiso 0.517(8) 1 calc PR D 1
H42H H 1.0451 0.8987 0.4012 0.113 Uiso 0.517(8) 1 calc PR D 1
H42I H 1.1959 0.8778 0.4148 0.113 Uiso 0.517(8) 1 calc PR D 1
C43B C 1.1220(10) 0.7826(8) 0.4545(2) 0.063(3) Uani 0.517(8) 1 d PU D 1
H43G H 1.1137 0.8320 0.4684 0.094 Uiso 0.517(8) 1 calc PR D 1
H43H H 1.2222 0.7818 0.4496 0.094 Uiso 0.517(8) 1 calc PR D 1
H43I H 1.0908 0.7286 0.4622 0.094 Uiso 0.517(8) 1 calc PR D 1
C44B C 1.0271(14) 0.7197(10) 0.4062(3) 0.076(3) Uani 0.517(8) 1 d PU D 1
H44G H 1.1277 0.7123 0.4028 0.113 Uiso 0.517(8) 1 calc PR D 1
H44H H 0.9759 0.7295 0.3887 0.113 Uiso 0.517(8) 1 calc PR D 1
H44I H 0.9824 0.6674 0.4132 0.113 Uiso 0.517(8) 1 calc PR D 1
C42D C 1.1295(13) 0.8547(9) 0.4345(3) 0.070(3) Uani 0.483(8) 1 d PU D 2
H42J H 1.2204 0.8349 0.4285 0.104 Uiso 0.483(8) 1 calc PR D 2
H42K H 1.1350 0.8669 0.4549 0.104 Uiso 0.483(8) 1 calc PR D 2
H42L H 1.1116 0.9077 0.4260 0.104 Uiso 0.483(8) 1 calc PR D 2
C43D C 1.0424(13) 0.6997(9) 0.4370(3) 0.072(3) Uani 0.483(8) 1 d PU D 2
H43J H 0.9596 0.6583 0.4303 0.108 Uiso 0.483(8) 1 calc PR D 2
H43K H 1.0511 0.7059 0.4575 0.108 Uiso 0.483(8) 1 calc PR D 2
H43L H 1.1298 0.6784 0.4297 0.108 Uiso 0.483(8) 1 calc PR D 2
C44D C 1.0216(14) 0.7636(11) 0.3926(2) 0.075(4) Uani 0.483(8) 1 d PDU D 2
H44J H 0.9436 0.7179 0.3868 0.112 Uiso 0.483(8) 1 calc PR D 2
H44K H 1.1137 0.7419 0.3883 0.112 Uiso 0.483(8) 1 calc PR D 2
H44L H 1.0080 0.8141 0.3825 0.112 Uiso 0.483(8) 1 calc PR D 2
C45B C 0.6707(6) 0.8577(3) 0.50013(10) 0.0524(12) Uani 1 1 d U E .
C46B C 0.7630(6) 0.9415(4) 0.51304(10) 0.0658(15) Uani 1 1 d U . .
H46D H 0.8646 0.9351 0.5103 0.099 Uiso 1 1 calc R E .
H46E H 0.7488 0.9512 0.5331 0.099 Uiso 1 1 calc R . .
H46F H 0.7340 0.9911 0.5039 0.099 Uiso 1 1 calc R . .
C47B C 0.7161(6) 0.7807(3) 0.51532(10) 0.0571(14) Uani 1 1 d U . .
H47D H 0.8173 0.7734 0.5125 0.086 Uiso 1 1 calc R E .
H47E H 0.6569 0.7275 0.5077 0.086 Uiso 1 1 calc R . .
H47F H 0.7030 0.7922 0.5354 0.086 Uiso 1 1 calc R . .
C48B C 0.5180(5) 0.8692(3) 0.50484(9) 0.0498(12) Uani 1 1 d U . .
H48D H 0.5058 0.8790 0.5250 0.075 Uiso 1 1 calc R E .
H48E H 0.4575 0.8170 0.4968 0.075 Uiso 1 1 calc R . .
H48F H 0.4897 0.9193 0.4958 0.075 Uiso 1 1 calc R . .
C49B C 0.1324(14) 0.5659(10) 0.3302(3) 0.034(2) Uani 0.565(5) 1 d PU E 5
C50B C 0.2027(13) 0.5054(10) 0.3149(3) 0.036(2) Uani 0.565(5) 1 d PU E 5
H50B H 0.2888 0.5229 0.3066 0.043 Uiso 0.565(5) 1 calc PR E 5
C51B C 0.1482(13) 0.4187(8) 0.31144(19) 0.0341(19) Uani 0.565(5) 1 d PU E 5
C52B C 0.0211(11) 0.3966(7) 0.32379(19) 0.034(2) Uani 0.565(5) 1 d PU E 5
H52B H -0.0178 0.3376 0.3213 0.041 Uiso 0.565(5) 1 calc PR E 5
C53B C -0.0524(12) 0.4561(7) 0.3396(2) 0.040(2) Uani 0.565(5) 1 d PU E 5
C54B C 0.0063(13) 0.5428(8) 0.3426(3) 0.039(2) Uani 0.565(5) 1 d PU E 5
H54B H -0.0403 0.5858 0.3531 0.046 Uiso 0.565(5) 1 calc PR E 5
C55B C 0.2248(12) 0.3505(7) 0.2943(2) 0.045(2) Uani 0.565(5) 1 d PU E 5
C56B C 0.3863(12) 0.3686(7) 0.2985(2) 0.067(3) Uani 0.565(5) 1 d PU E 5
H56D H 0.4148 0.3745 0.3185 0.101 Uiso 0.565(5) 1 calc PR E 5
H56E H 0.4170 0.4225 0.2907 0.101 Uiso 0.565(5) 1 calc PR E 5
H56F H 0.4317 0.3204 0.2890 0.101 Uiso 0.565(5) 1 calc PR E 5
C57B C 0.1904(14) 0.2600(6) 0.3040(3) 0.086(3) Uani 0.565(5) 1 d PU E 5
H57D H 0.2245 0.2608 0.3236 0.128 Uiso 0.565(5) 1 calc PR E 5
H57E H 0.2385 0.2172 0.2924 0.128 Uiso 0.565(5) 1 calc PR E 5
H57F H 0.0865 0.2443 0.3020 0.128 Uiso 0.565(5) 1 calc PR E 5
C58B C 0.174(2) 0.3459(10) 0.2644(4) 0.090(4) Uani 0.565(5) 1 d PU E 5
H58D H 0.0690 0.3339 0.2626 0.135 Uiso 0.565(5) 1 calc PR E 5
H58E H 0.2173 0.2995 0.2536 0.135 Uiso 0.565(5) 1 calc PR E 5
H58F H 0.2011 0.4014 0.2572 0.135 Uiso 0.565(5) 1 calc PR E 5
C59B C -0.1903(14) 0.4293(8) 0.3523(3) 0.058(3) Uani 0.565(5) 1 d PU E 5
C60B C -0.1565(12) 0.4446(7) 0.3845(2) 0.069(3) Uani 0.565(5) 1 d PU E 5
H60D H -0.1193 0.5053 0.3897 0.103 Uiso 0.565(5) 1 calc PR E 5
H60E H -0.0845 0.4065 0.3899 0.103 Uiso 0.565(5) 1 calc PR E 5
H60F H -0.2445 0.4317 0.3940 0.103 Uiso 0.565(5) 1 calc PR E 5
C61B C -0.2444(13) 0.3360(7) 0.3440(3) 0.084(3) Uani 0.565(5) 1 d PU E 5
H61D H -0.3339 0.3223 0.3530 0.126 Uiso 0.565(5) 1 calc PR E 5
H61E H -0.1723 0.2986 0.3500 0.126 Uiso 0.565(5) 1 calc PR E 5
H61F H -0.2622 0.3261 0.3237 0.126 Uiso 0.565(5) 1 calc PR E 5
C62B C -0.2991(12) 0.4860(7) 0.3429(3) 0.082(3) Uani 0.565(5) 1 d PU E 5
H62D H -0.2633 0.5469 0.3481 0.123 Uiso 0.565(5) 1 calc PR E 5
H62E H -0.3887 0.4731 0.3519 0.123 Uiso 0.565(5) 1 calc PR E 5
H62F H -0.3168 0.4752 0.3226 0.123 Uiso 0.565(5) 1 calc PR E 5
C2E C 0.619(2) 0.0899(17) 0.3509(4) 0.153(7) Uani 0.565(5) 1 d PDU E 5
H2E1 H 0.5796 0.0714 0.3680 0.229 Uiso 0.565(5) 1 calc PR E 5
H2E2 H 0.6780 0.1455 0.3554 0.229 Uiso 0.565(5) 1 calc PR E 5
H2E3 H 0.6791 0.0461 0.3430 0.229 Uiso 0.565(5) 1 calc PR E 5
C1E C 0.490(3) 0.1009(16) 0.3285(4) 0.123(4) Uani 0.565(5) 1 d PDU E 5
H1E1 H 0.4321 0.0440 0.3250 0.147 Uiso 0.565(5) 1 calc PR E 5
H1E2 H 0.4280 0.1417 0.3378 0.147 Uiso 0.565(5) 1 calc PR E 5
O1E O 0.5146(8) 0.1291(8) 0.30202(15) 0.114(3) Uani 0.565(5) 1 d PDU E 5
H1E H 0.4528 0.1032 0.2900 0.171 Uiso 0.565(5) 1 calc PR E 5
C49H C 0.1708(18) 0.5570(15) 0.3257(4) 0.035(3) Uani 0.435(5) 1 d PU E 6
C50H C 0.2488(17) 0.5005(13) 0.3098(3) 0.037(3) Uani 0.435(5) 1 d PU E 6
H50H H 0.3346 0.5219 0.3021 0.045 Uiso 0.435(5) 1 calc PR E 6
C51H C 0.2000(15) 0.4098(11) 0.3050(3) 0.040(2) Uani 0.435(5) 1 d PU E 6
C52H C 0.0774(17) 0.3830(10) 0.3165(3) 0.039(2) Uani 0.435(5) 1 d PU E 6
H52H H 0.0446 0.3231 0.3132 0.047 Uiso 0.435(5) 1 calc PR E 6
C53H C -0.0062(16) 0.4369(11) 0.3332(3) 0.041(2) Uani 0.435(5) 1 d PU E 6
C54H C 0.0448(18) 0.5263(11) 0.3375(3) 0.037(2) Uani 0.435(5) 1 d PU E 6
H54H H -0.0067 0.5656 0.3485 0.044 Uiso 0.435(5) 1 calc PR E 6
C55H C 0.2838(18) 0.3477(10) 0.2871(3) 0.047(3) Uani 0.435(5) 1 d PU E 6
C56H C 0.4223(13) 0.3882(7) 0.2781(3) 0.054(3) Uani 0.435(5) 1 d PU E 6
H56G H 0.4687 0.3446 0.2665 0.081 Uiso 0.435(5) 1 calc PR E 6
H56H H 0.4856 0.4102 0.2946 0.081 Uiso 0.435(5) 1 calc PR E 6
H56I H 0.4032 0.4362 0.2671 0.081 Uiso 0.435(5) 1 calc PR E 6
C57H C 0.187(2) 0.3104(10) 0.2607(4) 0.064(4) Uani 0.435(5) 1 d PU E 6
H57G H 0.0962 0.2830 0.2664 0.096 Uiso 0.435(5) 1 calc PR E 6
H57H H 0.2360 0.2672 0.2496 0.096 Uiso 0.435(5) 1 calc PR E 6
H57I H 0.1669 0.3575 0.2494 0.096 Uiso 0.435(5) 1 calc PR E 6
C58H C 0.3171(16) 0.2716(7) 0.3039(3) 0.063(3) Uani 0.435(5) 1 d PU E 6
H58G H 0.3426 0.2937 0.3235 0.094 Uiso 0.435(5) 1 calc PR E 6
H58H H 0.3974 0.2434 0.2960 0.094 Uiso 0.435(5) 1 calc PR E 6
H58I H 0.2322 0.2294 0.3028 0.094 Uiso 0.435(5) 1 calc PR E 6
C59H C -0.1425(16) 0.4027(9) 0.3438(3) 0.057(3) Uani 0.435(5) 1 d PU E 6
C60H C -0.2609(16) 0.3805(10) 0.3212(3) 0.089(4) Uani 0.435(5) 1 d PU E 6
H60G H -0.3481 0.3577 0.3294 0.134 Uiso 0.435(5) 1 calc PR E 6
H60H H -0.2321 0.3366 0.3071 0.134 Uiso 0.435(5) 1 calc PR E 6
H60I H -0.2798 0.4328 0.3124 0.134 Uiso 0.435(5) 1 calc PR E 6
C61H C -0.1247(16) 0.3180(9) 0.3577(3) 0.073(4) Uani 0.435(5) 1 d PU E 6
H61G H -0.2170 0.2963 0.3643 0.110 Uiso 0.435(5) 1 calc PR E 6
H61H H -0.0536 0.3303 0.3736 0.110 Uiso 0.435(5) 1 calc PR E 6
H61I H -0.0923 0.2740 0.3441 0.110 Uiso 0.435(5) 1 calc PR E 6
C62H C -0.199(2) 0.4631(12) 0.3662(5) 0.086(4) Uani 0.435(5) 1 d PU E 6
H62G H -0.2890 0.4362 0.3722 0.129 Uiso 0.435(5) 1 calc PR E 6
H62H H -0.2159 0.5178 0.3588 0.129 Uiso 0.435(5) 1 calc PR E 6
H62I H -0.1282 0.4745 0.3822 0.129 Uiso 0.435(5) 1 calc PR E 6
C1H C 0.512(2) 0.0014(16) 0.3105(4) 0.162(8) Uani 0.435(5) 1 d PDU E 6
H1H1 H 0.5892 -0.0152 0.3228 0.243 Uiso 0.435(5) 1 calc PR E 6
H1H2 H 0.5463 0.0065 0.2919 0.243 Uiso 0.435(5) 1 calc PR E 6
H1H3 H 0.4300 -0.0430 0.3093 0.243 Uiso 0.435(5) 1 calc PR E 6
C2H C 0.464(3) 0.0900(19) 0.3227(5) 0.115(4) Uani 0.435(5) 1 d PDU E 6
H2H1 H 0.4725 0.1321 0.3087 0.138 Uiso 0.435(5) 1 calc PR E 6
H2H2 H 0.3633 0.0828 0.3277 0.138 Uiso 0.435(5) 1 calc PR E 6
O1H O 0.5609(13) 0.1223(13) 0.3483(3) 0.100(4) Uani 0.435(5) 1 d PDU E 6
H1H H 0.5151 0.1175 0.3627 0.151 Uiso 0.435(5) 1 calc PR E 6
C1C C -0.0130(4) 0.7806(2) 0.19964(7) 0.0259(8) Uani 1 1 d U . .
C2C C -0.1423(4) 0.7299(2) 0.19214(8) 0.0309(9) Uani 1 1 d U . .
H2C H -0.1827 0.7249 0.1735 0.037 Uiso 1 1 calc R . .
C3C C -0.2108(5) 0.6874(3) 0.21204(8) 0.0378(10) Uani 1 1 d U . .
H3C H -0.2996 0.6531 0.2074 0.045 Uiso 1 1 calc R . .
C4C C -0.1490(5) 0.6951(3) 0.23878(8) 0.0342(9) Uani 1 1 d U . .
H4C H -0.1942 0.6659 0.2528 0.041 Uiso 1 1 calc R . .
C5C C -0.0192(4) 0.7462(2) 0.24504(8) 0.0288(8) Uani 1 1 d U . .
C6C C -0.0325(4) 1.1209(2) 0.23868(7) 0.0267(8) Uani 1 1 d U . .
C7C C -0.1608(4) 1.1570(2) 0.24146(8) 0.0315(9) Uani 1 1 d U . .
H7C H -0.2030 1.1825 0.2263 0.038 Uiso 1 1 calc R . .
C8C C -0.2274(5) 1.1561(3) 0.26614(8) 0.0380(10) Uani 1 1 d U . .
H8C H -0.3172 1.1791 0.2682 0.046 Uiso 1 1 calc R . .
C9C C -0.1604(5) 1.1208(3) 0.28785(8) 0.0375(10) Uani 1 1 d U . .
H9C H -0.2021 1.1207 0.3054 0.045 Uiso 1 1 calc R . .
C10C C -0.0316(5) 1.0855(3) 0.28385(8) 0.0322(9) Uani 1 1 d U . .
C1R C 0.7537(12) 0.9009(7) 0.33412(18) 0.117(4) Uani 0.75 1 d PU F 13
H1R1 H 0.6831 0.9416 0.3303 0.175 Uiso 0.75 1 calc PR F 13
H1R2 H 0.8454 0.9203 0.3268 0.175 Uiso 0.75 1 calc PR F 13
H1R3 H 0.7671 0.8987 0.3543 0.175 Uiso 0.75 1 calc PR F 13
C2R C 0.7018(14) 0.8136(10) 0.3204(2) 0.116(3) Uani 0.75 1 d PU F 13
C3R C 0.7770(14) 0.7466(9) 0.3218(2) 0.114(3) Uani 0.75 1 d PU F 13
H3R H 0.8702 0.7554 0.3310 0.137 Uiso 0.75 1 calc PR F 13
C4R C 0.7240(15) 0.6614(9) 0.3100(2) 0.123(3) Uani 0.75 1 d PU F 13
H4R H 0.7828 0.6150 0.3108 0.147 Uiso 0.75 1 calc PR F 13
C5R C 0.5915(13) 0.6470(9) 0.2980(2) 0.112(3) Uani 0.75 1 d PU F 13
H5R H 0.5557 0.5882 0.2927 0.135 Uiso 0.75 1 calc PR F 13
C6R C 0.5041(14) 0.7071(10) 0.2926(3) 0.126(3) Uani 0.75 1 d PU F 13
H6R H 0.4164 0.6968 0.2814 0.151 Uiso 0.75 1 calc PR F 13
C7R C 0.5634(14) 0.7900(10) 0.3063(3) 0.135(3) Uani 0.75 1 d PU F 13
H7R H 0.5022 0.8354 0.3060 0.162 Uiso 0.75 1 calc PR F 13
O1F O 0.3444(7) 0.8853(4) 0.23698(17) 0.112(2) Uani 0.75 1 d PDU G 13
H1F H 0.2698 0.8505 0.2356 0.168 Uiso 0.75 1 calc PR G 13
C1F C 0.4573(11) 0.8423(7) 0.2394(4) 0.172(5) Uani 0.75 1 d PDU G 13
H1F1 H 0.4568 0.7976 0.2232 0.207 Uiso 0.75 1 calc PR G 13
H1F2 H 0.4541 0.8124 0.2566 0.207 Uiso 0.75 1 calc PR G 13
C2F C 0.5964(10) 0.9046(7) 0.2408(3) 0.135(5) Uani 0.75 1 d PDU G 13
H2F1 H 0.6788 0.8709 0.2381 0.203 Uiso 0.75 1 calc PR G 13
H2F2 H 0.6087 0.9392 0.2590 0.203 Uiso 0.75 1 calc PR G 13
H2F3 H 0.5896 0.9433 0.2260 0.203 Uiso 0.75 1 calc PR G 13
O3 O 0.522(2) 0.7281(18) 0.2637(5) 0.140(5) Uani 0.25 1 d PU H 14
C1S C 0.8100(13) 0.4414(7) 0.2433(3) 0.129(5) Uani 0.624(5) 1 d PU I 9
H1S1 H 0.8915 0.4601 0.2327 0.194 Uiso 0.624(5) 1 calc PR I 9
H1S2 H 0.8455 0.4230 0.2610 0.194 Uiso 0.624(5) 1 calc PR I 9
H1S3 H 0.7510 0.4897 0.2470 0.194 Uiso 0.624(5) 1 calc PR I 9
C2S C 0.7226(6) 0.3681(4) 0.22683(16) 0.079(3) Uani 0.624(5) 1 d PGU I 9
C3S C 0.6010(7) 0.3309(4) 0.23802(12) 0.067(2) Uani 0.624(5) 1 d PGU I 9
H3S H 0.5754 0.3526 0.2560 0.080 Uiso 0.624(5) 1 calc PR I 9
C4S C 0.5169(6) 0.2620(4) 0.22284(16) 0.072(2) Uani 0.624(5) 1 d PGU I 9
H4S H 0.4338 0.2366 0.2305 0.086 Uiso 0.624(5) 1 calc PR I 9
C5S C 0.5544(9) 0.2302(4) 0.19646(15) 0.088(3) Uani 0.624(5) 1 d PGU I 9
H5S H 0.4969 0.1831 0.1861 0.106 Uiso 0.624(5) 1 calc PR I 9
C6S C 0.6760(10) 0.2673(6) 0.18527(12) 0.092(3) Uani 0.624(5) 1 d PGU I 9
H6S H 0.7016 0.2456 0.1672 0.110 Uiso 0.624(5) 1 calc PR I 9
C7S C 0.7600(7) 0.3363(5) 0.20045(17) 0.093(3) Uani 0.624(5) 1 d PGU I 9
H7S H 0.8431 0.3616 0.1928 0.112 Uiso 0.624(5) 1 calc PR I 9
C1M C 0.4710(17) 0.2007(11) 0.2053(3) 0.065(3) Uani 0.376(5) 1 d PDU I 10
H1M1 H 0.3761 0.2236 0.2034 0.078 Uiso 0.376(5) 1 calc PR I 10
H1M2 H 0.4617 0.1418 0.1950 0.078 Uiso 0.376(5) 1 calc PR I 10
C2M C 0.5772(19) 0.2577(13) 0.1908(4) 0.075(4) Uani 0.376(5) 1 d PDU I 10
H2M1 H 0.5437 0.2578 0.1712 0.113 Uiso 0.376(5) 1 calc PR I 10
H2M2 H 0.6714 0.2350 0.1918 0.113 Uiso 0.376(5) 1 calc PR I 10
H2M3 H 0.5853 0.3170 0.2001 0.113 Uiso 0.376(5) 1 calc PR I 10
O3M O 0.5003(12) 0.1930(7) 0.2324(2) 0.069(3) Uani 0.376(5) 1 d PU I 10
H3M H 0.4703 0.1430 0.2359 0.104 Uiso 0.376(5) 1 calc PR I 10
C1T C 0.7499(13) 1.0425(6) 0.1603(2) 0.084(3) Uani 0.655(6) 1 d PU J 11
H1T1 H 0.6787 1.0683 0.1719 0.126 Uiso 0.655(6) 1 calc PR J 11
H1T2 H 0.7583 1.0723 0.1434 0.126 Uiso 0.655(6) 1 calc PR J 11
H1T3 H 0.8431 1.0486 0.1709 0.126 Uiso 0.655(6) 1 calc PR J 11
C2T C 0.7024(12) 0.9465(7) 0.1521(2) 0.075(2) Uani 0.655(6) 1 d PU J 11
C3T C 0.5721(13) 0.9075(8) 0.1599(2) 0.080(2) Uani 0.655(6) 1 d PU J 11
C4T C 0.5376(11) 0.8189(7) 0.1505(2) 0.078(2) Uani 0.655(6) 1 d PU J 11
H4T H 0.4515 0.7911 0.1564 0.093 Uiso 0.655(6) 1 calc PR J 11
C5T C 0.6143(16) 0.7733(14) 0.1347(3) 0.085(3) Uani 0.655(6) 1 d PU J 11
H5T H 0.5839 0.7141 0.1287 0.102 Uiso 0.655(6) 1 calc PR J 11
C6T C 0.7539(12) 0.8150(8) 0.1258(2) 0.082(2) Uani 0.655(6) 1 d PU J 11
H6T H 0.8137 0.7842 0.1138 0.098 Uiso 0.655(6) 1 calc PR J 11
C7T C 0.7879(13) 0.8974(8) 0.1357(2) 0.077(2) Uani 0.655(6) 1 d PU J 11
H7T H 0.8774 0.9245 0.1312 0.092 Uiso 0.655(6) 1 calc PR J 11
C1X C 0.656(3) 0.778(2) 0.1278(5) 0.066(5) Uani 0.345(6) 1 d PU J 12
H1X1 H 0.7341 0.7790 0.1151 0.100 Uiso 0.345(6) 1 calc PR J 12
H1X2 H 0.5639 0.7636 0.1170 0.100 Uiso 0.345(6) 1 calc PR J 12
H1X3 H 0.6692 0.7353 0.1409 0.100 Uiso 0.345(6) 1 calc PR J 12
C2X C 0.6566(18) 0.8557(8) 0.1418(3) 0.077(2) Uani 0.345(6) 1 d PGU J 12
C3X C 0.5620(15) 0.8798(9) 0.1618(3) 0.083(3) Uani 0.345(6) 1 d PGU J 12
H3X H 0.4831 0.8403 0.1653 0.099 Uiso 0.345(6) 1 calc PR J 12
C4X C 0.5830(16) 0.9615(10) 0.1768(3) 0.088(3) Uani 0.345(6) 1 d PGU J 12
H4X H 0.5184 0.9779 0.1905 0.105 Uiso 0.345(6) 1 calc PR J 12
C5X C 0.6984(17) 1.0192(8) 0.1718(3) 0.090(3) Uani 0.345(6) 1 d PGU J 12
H5X H 0.7127 1.0751 0.1821 0.108 Uiso 0.345(6) 1 calc PR J 12
C6X C 0.7930(15) 0.9951(10) 0.1518(3) 0.087(3) Uani 0.345(6) 1 d PGU J 12
H6X H 0.8719 1.0346 0.1484 0.105 Uiso 0.345(6) 1 calc PR J 12
C7X C 0.7720(16) 0.9134(11) 0.1368(3) 0.080(3) Uani 0.345(6) 1 d PGU J 12
H7X H 0.8366 0.8969 0.1231 0.096 Uiso 0.345(6) 1 calc PR J 12
N1A N 0.1780(3) 0.92694(18) 0.15407(6) 0.0222(7) Uani 1 1 d U . .
N2A N 0.1643(3) 1.09522(18) 0.17295(6) 0.0255(7) Uani 1 1 d U . .
N3A N 0.3369(3) 1.14389(19) 0.13226(6) 0.0273(7) Uani 1 1 d U . .
N4A N 0.3488(3) 0.97502(18) 0.11335(6) 0.0228(7) Uani 1 1 d U . .
N1B N 0.1656(4) 0.9662(2) 0.33495(6) 0.0322(8) Uani 1 1 d U . .
N2B N 0.1722(4) 0.7991(2) 0.31582(6) 0.0319(8) Uani 1 1 d U . .
N3B N 0.3478(4) 0.7761(2) 0.36048(6) 0.0342(8) Uani 1 1 d U E .
N4B N 0.3446(4) 0.9447(2) 0.37946(6) 0.0336(8) Uani 1 1 d U E .
N1C N 0.0483(3) 0.78985(18) 0.22592(6) 0.0250(7) Uani 1 1 d U . .
N2C N 0.0321(4) 1.08409(19) 0.25950(6) 0.0280(7) Uani 1 1 d U . .
Ni1 Ni 0.25870(5) 1.03539(3) 0.143430(9) 0.02314(13) Uani 1 1 d . . .
Ni2 Ni 0.25925(6) 0.87186(3) 0.347506(10) 0.03162(15) Uani 1 1 d . E .
O2 O 0.3340(5) 0.0640(3) 0.25587(9) 0.0837(12) Uani 1 1 d D . .
C1Z C 0.661(4) 0.6000(15) 0.4520(5) 0.277(12) Uani 0.50 1 d PDU . .
C4Z C 0.930(2) 0.5522(16) 0.4655(5) 0.272(11) Uani 0.50 1 d PDU . .
C2Z C 0.766(3) 0.5494(16) 0.4685(5) 0.271(10) Uani 0.50 1 d PDU . .
C5Z C 0.695(3) 0.5026(15) 0.4911(5) 0.274(10) Uani 0.50 1 d PDU . .
C6Z C 0.800(3) 0.4570(17) 0.5085(6) 0.292(10) Uani 0.50 1 d PDU . .
C3Z C 0.964(2) 0.4800(8) 0.5124(2) 0.297(9) Uani 1 1 d DU . .
H14S H 0.385(12) 0.012(6) 0.246(2) 0.26(6) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
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
C20A C1A N1A 125.6(3) . .
C20A C1A C2A 124.5(3) . .
N1A C1A C2A 109.6(3) . .
C3A C2A C1A 108.4(3) . .
C3A C2A H2A 125.8 . .
C1A C2A H2A 125.8 . .
C2A C3A C4A 106.0(3) . .
C2A C3A C1C 126.8(3) . .
C4A C3A C1C 127.1(3) . .
N1A C4A C5A 124.8(3) . .
N1A C4A C3A 110.3(3) . .
C5A C4A C3A 123.8(3) . .
C4A C5A C6A 122.5(3) . .
C4A C5A H5A 118.7 . .
C6A C5A H5A 118.7 . .
N2A C6A C5A 124.0(3) . .
N2A C6A C7A 110.9(3) . .
C5A C6A C7A 124.2(3) . .
C8A C7A C6A 105.6(3) . .
C8A C7A C6C 125.4(3) . .
C6A C7A C6C 128.9(3) . .
C7A C8A C9A 108.2(3) . .
C7A C8A H8A 125.9 . .
C9A C8A H8A 125.9 . .
N2A C9A C10A 125.4(3) . .
N2A C9A C8A 109.9(3) . .
C10A C9A C8A 124.2(3) . .
C11A C10A C9A 120.6(3) . .
C11A C10A C49A 118.6(3) . .
C9A C10A C49A 120.4(3) . .
C10A C11A N3A 126.5(3) . .
C10A C11A C12A 123.8(3) . .
N3A C11A C12A 109.6(3) . .
C13A C12A C11A 107.6(3) . .
C13A C12A H12A 126.2 . .
C11A C12A H12A 126.2 . .
C12A C13A C14A 106.9(4) . .
C12A C13A H13A 126.5 . .
C14A C13A H13A 126.5 . .
N3A C14A C15A 125.4(3) . .
N3A C14A C13A 110.4(3) . .
C15A C14A C13A 123.8(3) . .
C14A C15A C16A 121.1(4) . .
C14A C15A C35A 119.3(3) . .
C16A C15A C35A 118.5(3) . .
N4A C16A C15A 125.1(3) . .
N4A C16A C17A 110.4(3) . .
C15A C16A C17A 123.8(3) . .
C18A C17A C16A 107.0(3) . .
C18A C17A H17A 126.5 . .
C16A C17A H17A 126.5 . .
C17A C18A C19A 107.3(3) . .
C17A C18A H18A 126.4 . .
C19A C18A H18A 126.4 . .
N4A C19A C20A 125.1(3) . .
N4A C19A C18A 110.4(3) . .
C20A C19A C18A 124.5(3) . .
C1A C20A C19A 121.1(3) . .
C1A C20A C21A 120.8(3) . .
C19A C20A C21A 118.1(3) . .
C26A C21A C22A 119.3(3) . .
C26A C21A C20A 118.8(3) . .
C22A C21A C20A 121.8(3) . .
C23A C22A C21A 121.1(3) . .
C23A C22A H22A 119.5 . .
C21A C22A H22A 119.5 . .
C22A C23A C24A 117.7(3) . .
C22A C23A C27A 122.6(3) . .
C24A C23A C27A 119.7(3) . .
C25A C24A C23A 122.9(4) . .
C25A C24A H24A 118.5 . .
C23A C24A H24A 118.5 . .
C24A C25A C26A 117.4(4) . .
C24A C25A C31V 122.2(18) . .
C26A C25A C31V 118.9(18) . .
C24A C25A C31A 121.8(6) . .
C26A C25A C31A 120.8(6) . .
C31V C25A C31A 15.2(15) . .
C21A C26A C25A 121.6(4) . .
C21A C26A H26A 119.2 . .
C25A C26A H26A 119.2 . .
C29A C27A C28A 107.8(4) . .
C29A C27A C30A 108.2(4) . .
C28A C27A C30A 109.0(4) . .
C29A C27A C23A 111.8(3) . .
C28A C27A C23A 112.2(3) . .
C30A C27A C23A 107.8(3) . .
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 . .
C34A C31A C32A 110.8(9) . .
C34A C31A C25A 107.3(7) . .
C32A C31A C25A 112.7(9) . .
C34A C31A C33A 108.8(10) . .
C32A C31A C33A 105.8(8) . .
C25A C31A C33A 111.4(8) . .
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 . .
C34V C31V C32V 118(3) . .
C34V C31V C25A 100(3) . .
C32V C31V C25A 116(3) . .
C34V C31V C33V 109(3) . .
C32V C31V C33V 101(3) . .
C25A C31V C33V 114(3) . .
C31V C32V H32G 109.5 . .
C31V C32V H32H 109.5 . .
H32G C32V H32H 109.5 . .
C31V C32V H32I 109.5 . .
H32G C32V H32I 109.5 . .
H32H C32V H32I 109.5 . .
C31V C33V H33G 109.5 . .
C31V C33V H33H 109.5 . .
H33G C33V H33H 109.5 . .
C31V C33V H33I 109.5 . .
H33G C33V H33I 109.5 . .
H33H C33V H33I 109.5 . .
C31V C34V H34G 109.5 . .
C31V C34V H34H 109.5 . .
H34G C34V H34H 109.5 . .
C31V C34V H34I 109.5 . .
H34G C34V H34I 109.5 . .
H34H C34V H34I 109.5 . .
C40A C35A C36A 118.9(4) . .
C40A C35A C15A 119.1(3) . .
C36A C35A C15A 122.0(3) . .
C37A C36A C35A 121.3(3) . .
C37A C36A H36A 119.4 . .
C35A C36A H36A 119.4 . .
C36A C37A C38A 117.9(4) . .
C36A C37A C41A 122.0(4) . .
C38A C37A C41A 120.1(4) . .
C39A C38A C37A 122.5(4) . .
C39A C38A H38A 118.8 . .
C37A C38A H38A 118.8 . .
C40A C39A C38A 117.4(4) . .
C40A C39A C45A 119.7(4) . .
C38A C39A C45A 122.8(4) . .
C39A C40A C35A 122.0(4) . .
C39A C40A H40A 119.0 . .
C35A C40A H40A 119.0 . .
C43I C41A C43A 138.2(10) . .
C43I C41A C42A 64.5(11) . .
C43A C41A C42A 111.0(5) . .
C43I C41A C37A 110.3(10) . .
C43A C41A C37A 109.4(4) . .
C42A C41A C37A 112.0(4) . .
C43I C41A C44A 45.9(10) . .
C43A C41A C44A 108.6(5) . .
C42A C41A C44A 107.8(5) . .
C37A C41A C44A 107.9(4) . .
C43I C41A C44I 106.5(14) . .
C43A C41A C44I 41.9(10) . .
C42A C41A C44I 130.3(9) . .
C37A C41A C44I 116.5(8) . .
C44A C41A C44I 67.1(11) . .
C43I C41A C42I 109.0(14) . .
C43A C41A C42I 68.3(10) . .
C42A C41A C42I 46.9(9) . .
C37A C41A C42I 109.8(9) . .
C44A C41A C42I 140.8(10) . .
C44I C41A C42I 104.4(13) . .
C41A C42A H42A 109.5 . .
C41A C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
C41A C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C41A C43A H43A 109.5 . .
C41A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C41A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C41A C44A H44A 109.5 . .
C41A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C41A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C41A C42I H42D 109.5 . .
C41A C42I H42E 109.5 . .
H42D C42I H42E 109.5 . .
C41A C42I H42F 109.5 . .
H42D C42I H42F 109.5 . .
H42E C42I H42F 109.5 . .
C41A C43I H43D 109.5 . .
C41A C43I H43E 109.5 . .
H43D C43I H43E 109.5 . .
C41A C43I H43F 109.5 . .
H43D C43I H43F 109.5 . .
H43E C43I H43F 109.5 . .
C41A C44I H44D 109.5 . .
C41A C44I H44E 109.5 . .
H44D C44I H44E 109.5 . .
C41A C44I H44F 109.5 . .
H44D C44I H44F 109.5 . .
H44E C44I H44F 109.5 . .
C46A C45A C48A 110.8(4) . .
C46A C45A C39A 113.6(4) . .
C48A C45A C39A 109.2(3) . .
C46A C45A C47A 107.1(4) . .
C48A C45A C47A 107.8(4) . .
C39A C45A C47A 108.2(4) . .
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 120.6(4) . .
C54A C49A C10A 119.9(4) . .
C50A C49A C10A 119.3(4) . .
C49A C50A C51A 120.3(4) . .
C49A C50A H50A 119.9 . .
C51A C50A H50A 119.9 . .
C52A C51A C50A 117.9(4) . .
C52A C51A C55A 120.5(3) . .
C50A C51A C55A 121.7(4) . .
C53A C52A C51A 123.3(4) . .
C53A C52A H52A 118.3 . .
C51A C52A H52A 118.3 . .
C52A C53A C54A 117.1(4) . .
C52A C53A C59A 121.8(3) . .
C54A C53A C59A 121.0(4) . .
C49A C54A C53A 120.8(4) . .
C49A C54A H54A 119.6 . .
C53A C54A H54A 119.6 . .
C58A C55A C57A 109.0(4) . .
C58A C55A C56A 107.8(4) . .
C57A C55A C56A 109.8(4) . .
C58A C55A C51A 112.8(3) . .
C57A C55A C51A 108.2(4) . .
C56A C55A C51A 109.3(4) . .
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 C60A 108.5(5) . .
C61A C59A C62A 106.4(4) . .
C60A C59A C62A 109.8(4) . .
C61A C59A C53A 110.9(4) . .
C60A C59A C53A 109.0(4) . .
C62A C59A C53A 112.1(4) . .
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 124.8(4) . .
N1B C1B C2B 110.1(3) . .
C20B C1B C2B 124.4(4) . .
C3B C2B C1B 107.9(4) . .
C3B C2B H2B 126.1 . .
C1B C2B H2B 126.1 . .
C2B C3B C4B 106.1(3) . .
C2B C3B C10C 126.7(4) . .
C4B C3B C10C 127.1(3) . .
C5B C4B N1B 124.2(4) . .
C5B C4B C3B 124.6(4) . .
N1B C4B C3B 110.4(3) . .
C6B C5B C4B 122.2(3) . .
C6B C5B H5B 118.9 . .
C4B C5B H5B 118.9 . .
C5B C6B N2B 124.1(3) . .
C5B C6B C7B 124.2(4) . .
N2B C6B C7B 110.5(3) . .
C8B C7B C6B 106.2(3) . .
C8B C7B C5C 126.1(4) . .
C6B C7B C5C 127.5(3) . .
C7B C8B C9B 107.9(4) . .
C7B C8B H8B 126.0 . .
C9B C8B H8B 126.0 . .
C10B C9B N2B 124.2(4) . .
C10B C9B C8B 125.3(4) . .
N2B C9B C8B 110.1(3) . .
C11B C10B C9B 122.1(4) . .
C11B C10B C49B 121.2(6) . .
C9B C10B C49B 116.5(6) . .
C11B C10B C49H 117.5(8) . .
C9B C10B C49H 119.0(8) . .
C49B C10B C49H 17.0(8) . .
C10B C11B N3B 125.2(4) . .
C10B C11B C12B 124.8(4) . .
N3B C11B C12B 109.8(4) . .
C13B C12B C11B 107.5(4) . .
C13B C12B H12B 126.2 . .
C11B C12B H12B 126.2 . .
C12B C13B C14B 106.8(4) . .
C12B C13B H13B 126.6 . .
C14B C13B H13B 126.6 . .
N3B C14B C15B 124.9(4) . .
N3B C14B C13B 110.4(4) . .
C15B C14B C13B 123.9(4) . .
C14B C15B C16B 120.9(4) . .
C14B C15B C35B 118.5(4) . .
C16B C15B C35B 119.8(4) . .
N4B C16B C15B 125.5(4) . .
N4B C16B C17B 110.2(4) . .
C15B C16B C17B 123.9(4) . .
C18B C17B C16B 106.7(4) . .
C18B C17B H17B 126.6 . .
C16B C17B H17B 126.6 . .
C17B C18B C19B 107.7(4) . .
C17B C18B H18B 126.1 . .
C19B C18B H18B 126.1 . .
N4B C19B C20B 125.4(4) . .
N4B C19B C18B 109.9(4) . .
C20B C19B C18B 124.6(4) . .
C19B C20B C1B 121.3(4) . .
C19B C20B C21B 118.2(3) . .
C1B C20B C21B 120.2(4) . .
C26B C21B C22B 119.9(4) . .
C26B C21B C20B 119.1(4) . .
C22B C21B C20B 120.8(4) . .
C21B C22B C23B 120.9(4) . .
C21B C22B H22B 119.6 . .
C23B C22B H22B 119.6 . .
C24B C23B C22B 118.0(4) . .
C24B C23B C27B 121.3(4) . .
C22B C23B C27B 120.7(4) . .
C23B C24B C25B 122.6(4) . .
C23B C24B H24B 118.7 . .
C25B C24B H24B 118.7 . .
C24B C25B C26B 117.4(4) . .
C24B C25B C31B 122.6(4) . .
C26B C25B C31B 120.0(4) . .
C21B C26B C25B 121.2(4) . .
C21B C26B H26B 119.4 . .
C25B C26B H26B 119.4 . .
C29G C27B C28B 124.9(9) . .
C29G C27B C28G 115.0(11) . .
C28B C27B C28G 31.6(6) . .
C29G C27B C23B 113.6(8) . .
C28B C27B C23B 117.2(5) . .
C28G C27B C23B 105.2(7) . .
C29G C27B C30B 71.1(9) . .
C28B C27B C30B 108.9(7) . .
C28G C27B C30B 138.2(9) . .
C23B C27B C30B 109.4(5) . .
C29G C27B C30G 112.5(10) . .
C28B C27B C30G 73.6(8) . .
C28G C27B C30G 104.9(10) . .
C23B C27B C30G 104.7(6) . .
C30B C27B C30G 43.9(7) . .
C29G C27B C29B 35.1(8) . .
C28B C27B C29B 105.2(6) . .
C28G C27B C29B 83.8(8) . .
C23B C27B C29B 110.3(5) . .
C30B C27B C29B 105.0(6) . .
C30G C27B C29B 140.3(7) . .
C27B C28B H28D 109.5 . .
C27B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C27B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C27B C29B H29D 109.5 . .
C27B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C27B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C27B C30B H30D 109.5 . .
C27B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C27B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C27B C28G H28G 109.5 . .
C27B C28G H28H 109.5 . .
H28G C28G H28H 109.5 . .
C27B C28G H28I 109.5 . .
H28G C28G H28I 109.5 . .
H28H C28G H28I 109.5 . .
C27B C29G H29G 109.5 . .
C27B C29G H29H 109.5 . .
H29G C29G H29H 109.5 . .
C27B C29G H29I 109.5 . .
H29G C29G H29I 109.5 . .
H29H C29G H29I 109.5 . .
C27B C30G H30G 109.5 . .
C27B C30G H30H 109.5 . .
H30G C30G H30H 109.5 . .
C27B C30G H30I 109.5 . .
H30G C30G H30I 109.5 . .
H30H C30G H30I 109.5 . .
C32B C31B C25B 108.7(4) . .
C32B C31B C34B 108.5(5) . .
C25B C31B C34B 110.6(4) . .
C32B C31B C33B 108.5(5) . .
C25B C31B C33B 111.5(4) . .
C34B C31B C33B 109.0(5) . .
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 119.2(4) . .
C36B C35B C15B 121.3(4) . .
C40B C35B C15B 119.5(4) . .
C35B C36B C37B 121.0(4) . .
C35B C36B H36B 119.5 . .
C37B C36B H36B 119.5 . .
C38B C37B C36B 117.3(4) . .
C38B C37B C41B 122.3(4) . .
C36B C37B C41B 120.4(4) . .
C37B C38B C39B 124.3(4) . .
C37B C38B H38B 117.9 . .
C39B C38B H38B 117.9 . .
C38B C39B C40B 116.6(4) . .
C38B C39B C45B 120.6(4) . .
C40B C39B C45B 122.7(4) . .
C35B C40B C39B 121.6(4) . .
C35B C40B H40B 119.2 . .
C39B C40B H40B 119.2 . .
C42D C41B C44B 125.8(9) . .
C42D C41B C37B 116.8(7) . .
C44B C41B C37B 115.8(7) . .
C42D C41B C43D 114.4(9) . .
C44B C41B C43D 61.5(8) . .
C37B C41B C43D 105.4(6) . .
C42D C41B C42B 37.8(6) . .
C44B C41B C42B 115.4(9) . .
C37B C41B C42B 104.4(6) . .
C43D C41B C42B 147.4(7) . .
C42D C41B C44D 109.7(8) . .
C44B C41B C44D 37.3(7) . .
C37B C41B C44D 110.3(6) . .
C43D C41B C44D 98.7(8) . .
C42B C41B C44D 83.0(8) . .
C42D C41B C43B 61.2(7) . .
C44B C41B C43B 110.4(8) . .
C37B C41B C43B 110.5(5) . .
C43D C41B C43B 58.0(6) . .
C42B C41B C43B 99.0(7) . .
C44D C41B C43B 137.2(7) . .
C41B C42B H42G 109.5 . .
C41B C42B H42H 109.5 . .
H42G C42B H42H 109.5 . .
C41B C42B H42I 109.5 . .
H42G C42B H42I 109.5 . .
H42H C42B H42I 109.5 . .
C41B C43B H43G 109.5 . .
C41B C43B H43H 109.5 . .
H43G C43B H43H 109.5 . .
C41B C43B H43I 109.5 . .
H43G C43B H43I 109.5 . .
H43H C43B H43I 109.5 . .
C41B C44B H44G 109.5 . .
C41B C44B H44H 109.5 . .
H44G C44B H44H 109.5 . .
C41B C44B H44I 109.5 . .
H44G C44B H44I 109.5 . .
H44H C44B H44I 109.5 . .
C41B C42D H42J 109.5 . .
C41B C42D H42K 109.5 . .
H42J C42D H42K 109.5 . .
C41B C42D H42L 109.5 . .
H42J C42D H42L 109.5 . .
H42K C42D H42L 109.5 . .
C41B C43D H43J 109.5 . .
C41B C43D H43K 109.5 . .
H43J C43D H43K 109.5 . .
C41B C43D H43L 109.5 . .
H43J C43D H43L 109.5 . .
H43K C43D H43L 109.5 . .
C41B C44D H44J 109.5 . .
C41B C44D H44K 109.5 . .
H44J C44D H44K 109.5 . .
C41B C44D H44L 109.5 . .
H44J C44D H44L 109.5 . .
H44K C44D H44L 109.5 . .
C48B C45B C39B 113.1(4) . .
C48B C45B C47B 109.2(4) . .
C39B C45B C47B 109.2(4) . .
C48B C45B C46B 108.1(4) . .
C39B C45B C46B 108.6(4) . .
C47B C45B C46B 108.6(4) . .
C45B C46B H46D 109.5 . .
C45B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C45B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C45B C47B H47D 109.5 . .
C45B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C45B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C45B C48B H48D 109.5 . .
C45B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C45B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C50B C49B C54B 121.6(12) . .
C50B C49B C10B 115.2(10) . .
C54B C49B C10B 123.2(9) . .
C49B C50B C51B 120.2(10) . .
C49B C50B H50B 119.9 . .
C51B C50B H50B 119.9 . .
C50B C51B C52B 117.6(9) . .
C50B C51B C55B 120.9(10) . .
C52B C51B C55B 121.5(10) . .
C51B C52B C53B 123.6(10) . .
C51B C52B H52B 118.2 . .
C53B C52B H52B 118.2 . .
C52B C53B C54B 117.0(9) . .
C52B C53B C59B 121.8(9) . .
C54B C53B C59B 121.3(9) . .
C49B C54B C53B 120.0(10) . .
C49B C54B H54B 120.0 . .
C53B C54B H54B 120.0 . .
C58B C55B C56B 112.2(12) . .
C58B C55B C51B 109.3(9) . .
C56B C55B C51B 111.6(9) . .
C58B C55B C57B 107.6(11) . .
C56B C55B C57B 105.1(9) . .
C51B C55B C57B 110.9(8) . .
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 . .
C62B C59B C61B 109.4(11) . .
C62B C59B C53B 107.2(9) . .
C61B C59B C53B 113.2(11) . .
C62B C59B C60B 111.7(11) . .
C61B C59B C60B 109.7(10) . .
C53B C59B C60B 105.6(9) . .
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 . .
C1E C2E H2E1 109.5 . .
C1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
O1E C1E C2E 122.3(17) . .
O1E C1E H1E1 106.7 . .
C2E C1E H1E1 106.7 . .
O1E C1E H1E2 106.7 . .
C2E C1E H1E2 106.7 . .
H1E1 C1E H1E2 106.6 . .
C50H C49H C54H 120.7(16) . .
C50H C49H C10B 128.2(13) . .
C54H C49H C10B 111.1(13) . .
C49H C50H C51H 120.1(14) . .
C49H C50H H50H 120.0 . .
C51H C50H H50H 120.0 . .
C52H C51H C50H 117.3(13) . .
C52H C51H C55H 122.4(13) . .
C50H C51H C55H 120.3(12) . .
C51H C52H C53H 125.4(14) . .
C51H C52H H52H 117.3 . .
C53H C52H H52H 117.3 . .
C52H C53H C54H 115.9(12) . .
C52H C53H C59H 121.7(15) . .
C54H C53H C59H 122.3(14) . .
C49H C54H C53H 120.5(13) . .
C49H C54H H54H 119.7 . .
C53H C54H H54H 119.7 . .
C56H C55H C51H 114.5(11) . .
C56H C55H C58H 108.3(13) . .
C51H C55H C58H 108.8(11) . .
C56H C55H C57H 108.8(13) . .
C51H C55H C57H 108.2(13) . .
C58H C55H C57H 108.2(13) . .
C55H C56H H56G 109.5 . .
C55H C56H H56H 109.5 . .
H56G C56H H56H 109.5 . .
C55H C56H H56I 109.5 . .
H56G C56H H56I 109.5 . .
H56H C56H H56I 109.5 . .
C55H C57H H57G 109.5 . .
C55H C57H H57H 109.5 . .
H57G C57H H57H 109.5 . .
C55H C57H H57I 109.5 . .
H57G C57H H57I 109.5 . .
H57H C57H H57I 109.5 . .
C53H C59H C60H 113.1(13) . .
C53H C59H C62H 114.1(13) . .
C60H C59H C62H 106.9(15) . .
C53H C59H C61H 111.3(12) . .
C60H C59H C61H 106.4(12) . .
C62H C59H C61H 104.4(13) . .
C59H C60H H60G 109.5 . .
C59H C60H H60H 109.5 . .
H60G C60H H60H 109.5 . .
C59H C60H H60I 109.5 . .
H60G C60H H60I 109.5 . .
H60H C60H H60I 109.5 . .
C59H C61H H61G 109.5 . .
C59H C61H H61H 109.5 . .
H61G C61H H61H 109.5 . .
C59H C61H H61I 109.5 . .
H61G C61H H61I 109.5 . .
H61H C61H H61I 109.5 . .
C59H C62H H62G 109.5 . .
C59H C62H H62H 109.5 . .
H62G C62H H62H 109.5 . .
C59H C62H H62I 109.5 . .
H62G C62H H62I 109.5 . .
H62H C62H H62I 109.5 . .
O1H C2H C1H 108(2) . .
O1H C2H H2H1 110.1 . .
C1H C2H H2H1 110.1 . .
O1H C2H H2H2 110.1 . .
C1H C2H H2H2 110.1 . .
H2H1 C2H H2H2 108.4 . .
N1C C1C C2C 122.5(3) . .
N1C C1C C3A 118.9(3) . .
C2C C1C C3A 118.6(3) . .
C3C C2C C1C 119.3(4) . .
C3C C2C H2C 120.3 . .
C1C C2C H2C 120.3 . .
C4C C3C C2C 119.0(4) . .
C4C C3C H3C 120.5 . .
C2C C3C H3C 120.5 . .
C3C C4C C5C 119.2(4) . .
C3C C4C H4C 120.4 . .
C5C C4C H4C 120.4 . .
N1C C5C C4C 122.7(3) . .
N1C C5C C7B 118.1(3) . .
C4C C5C C7B 119.1(4) . .
N2C C6C C7C 122.5(3) . .
N2C C6C C7A 118.5(3) . .
C7C C6C C7A 118.9(3) . .
C8C C7C C6C 119.9(4) . .
C8C C7C H7C 120.1 . .
C6C C7C H7C 120.1 . .
C7C C8C C9C 118.2(4) . .
C7C C8C H8C 120.9 . .
C9C C8C H8C 120.9 . .
C8C C9C C10C 119.4(4) . .
C8C C9C H9C 120.3 . .
C10C C9C H9C 120.3 . .
N2C C10C C9C 122.7(4) . .
N2C C10C C3B 119.2(4) . .
C9C C10C C3B 118.0(4) . .
C2R C1R H1R1 109.5 . .
C2R C1R H1R2 109.5 . .
H1R1 C1R H1R2 109.5 . .
C2R C1R H1R3 109.5 . .
H1R1 C1R H1R3 109.5 . .
H1R2 C1R H1R3 109.5 . .
C3R C2R C7R 112.3(14) . .
C3R C2R C1R 122.2(14) . .
C7R C2R C1R 125.3(13) . .
C2R C3R C4R 122.5(15) . .
C2R C3R H3R 118.8 . .
C4R C3R H3R 118.8 . .
C5R C4R C3R 119.7(14) . .
C5R C4R H4R 120.1 . .
C3R C4R H4R 120.1 . .
C4R C5R C6R 126.4(15) . .
C4R C5R H5R 116.8 . .
C6R C5R H5R 116.8 . .
C5R C6R C7R 109.3(14) . .
C5R C6R H6R 125.3 . .
C7R C6R H6R 125.3 . .
C2R C7R C6R 129.0(14) . .
C2R C7R H7R 115.5 . .
C6R C7R H7R 115.5 . .
C1F O1F H1F 109.5 . .
O1F C1F C2F 110.4(10) . .
O1F C1F H1F1 109.6 . .
C2F C1F H1F1 109.6 . .
O1F C1F H1F2 109.6 . .
C2F C1F H1F2 109.6 . .
H1F1 C1F H1F2 108.1 . .
C1F C2F H2F1 109.5 . .
C1F C2F H2F2 109.5 . .
H2F1 C2F H2F2 109.5 . .
C1F C2F H2F3 109.5 . .
H2F1 C2F H2F3 109.5 . .
H2F2 C2F H2F3 109.5 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S C2S C7S 120.0 . .
C3S C2S C1S 119.1(8) . .
C7S C2S C1S 120.9(8) . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S H4S 120.0 . .
C5S C4S H4S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C5S C6S C7S 120.0 . .
C5S C6S H6S 120.0 . .
C7S C6S H6S 120.0 . .
C6S C7S C2S 120.0 . .
C6S C7S H7S 120.0 . .
C2S C7S H7S 120.0 . .
O3M C1M C2M 117.5(14) . .
O3M C1M H1M1 107.9 . .
C2M C1M H1M1 107.9 . .
O3M C1M H1M2 107.9 . .
C2M C1M H1M2 107.9 . .
H1M1 C1M H1M2 107.2 . .
C1M C2M H2M1 109.5 . .
C1M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
C1M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C2T C1T H1T1 109.5 . .
C2T C1T H1T2 109.5 . .
H1T1 C1T H1T2 109.5 . .
C2T C1T H1T3 109.5 . .
H1T1 C1T H1T3 109.5 . .
H1T2 C1T H1T3 109.5 . .
C7T C2T C3T 119.0(11) . .
C7T C2T C1T 119.1(11) . .
C3T C2T C1T 121.8(11) . .
C2T C3T C4T 117.0(11) . .
C5T C4T C3T 124.5(13) . .
C5T C4T H4T 117.8 . .
C3T C4T H4T 117.8 . .
C4T C5T C6T 119.0(16) . .
C4T C5T H5T 120.5 . .
C6T C5T H5T 120.5 . .
C7T C6T C5T 115.8(14) . .
C7T C6T H6T 122.1 . .
C5T C6T H6T 122.1 . .
C6T C7T C2T 124.6(13) . .
C6T C7T H7T 117.7 . .
C2T C7T H7T 117.7 . .
C2X C1X H1X1 109.5 . .
C2X C1X H1X2 109.5 . .
H1X1 C1X H1X2 109.5 . .
C2X C1X H1X3 109.5 . .
H1X1 C1X H1X3 109.5 . .
H1X2 C1X H1X3 109.5 . .
C1X C2X C3X 126.1(17) . .
C1X C2X C7X 113.7(17) . .
C3X C2X C7X 120.0 . .
C2X C3X C4X 120.0 . .
C2X C3X H3X 120.0 . .
C4X C3X H3X 120.0 . .
C5X C4X C3X 120.0 . .
C5X C4X H4X 120.0 . .
C3X C4X H4X 120.0 . .
C6X C5X C4X 120.0 . .
C6X C5X H5X 120.0 . .
C4X C5X H5X 120.0 . .
C5X C6X C7X 120.0 . .
C5X C6X H6X 120.0 . .
C7X C6X H6X 120.0 . .
C6X C7X C2X 120.0 . .
C6X C7X H7X 120.0 . .
C2X C7X H7X 120.0 . .
C4A N1A C1A 105.6(3) . .
C4A N1A Ni1 127.7(2) . .
C1A N1A Ni1 126.5(2) . .
C6A N2A C9A 105.3(3) . .
C6A N2A Ni1 128.1(2) . .
C9A N2A Ni1 126.6(2) . .
C14A N3A C11A 105.3(3) . .
C14A N3A Ni1 128.3(2) . .
C11A N3A Ni1 126.3(3) . .
C16A N4A C19A 104.8(3) . .
C16A N4A Ni1 128.1(2) . .
C19A N4A Ni1 126.9(3) . .
C4B N1B C1B 105.3(3) . .
C4B N1B Ni2 127.9(3) . .
C1B N1B Ni2 126.7(2) . .
C6B N2B C9B 105.1(3) . .
C6B N2B Ni2 128.1(3) . .
C9B N2B Ni2 126.7(2) . .
C14B N3B C11B 105.4(3) . .
C14B N3B Ni2 128.5(3) . .
C11B N3B Ni2 125.9(3) . .
C16B N4B C19B 105.3(3) . .
C16B N4B Ni2 128.0(3) . .
C19B N4B Ni2 126.7(3) . .
C5C N1C C1C 117.3(3) . .
C10C N2C C6C 117.4(3) . .
N1A Ni1 N3A 179.00(14) . .
N1A Ni1 N2A 89.50(12) . .
N3A Ni1 N2A 90.65(12) . .
N1A Ni1 N4A 90.19(12) . .
N3A Ni1 N4A 89.63(12) . .
N2A Ni1 N4A 178.62(14) . .
N2B Ni2 N4B 179.39(15) . .
N2B Ni2 N1B 89.13(13) . .
N4B Ni2 N1B 90.74(14) . .
N2B Ni2 N3B 90.51(13) . .
N4B Ni2 N3B 89.60(14) . .
N1B Ni2 N3B 178.33(16) . .
C2Z C4Z C3Z 123(2) . 2_766
C5Z C2Z C4Z 121(2) . .
C5Z C2Z C1Z 113(2) . .
C4Z C2Z C1Z 125(3) . .
C2Z C5Z C6Z 113(2) . .
C5Z C6Z C3Z 126(3) . .
C6Z C3Z C3Z 116(2) . 2_766
C6Z C3Z C4Z 127.2(13) . 2_766
C3Z C3Z C4Z 115(2) 2_766 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C20A 1.381(5) .
C1A N1A 1.385(4) .
C1A C2A 1.424(5) .
C2A C3A 1.348(5) .
C2A H2A 0.9500 .
C3A C4A 1.447(5) .
C3A C1C 1.465(5) .
C4A N1A 1.373(4) .
C4A C5A 1.374(5) .
C5A C6A 1.384(5) .
C5A H5A 0.9500 .
C6A N2A 1.374(5) .
C6A C7A 1.450(5) .
C7A C8A 1.357(5) .
C7A C6C 1.468(5) .
C8A C9A 1.429(5) .
C8A H8A 0.9500 .
C9A N2A 1.386(4) .
C9A C10A 1.395(5) .
C10A C11A 1.378(5) .
C10A C49A 1.489(5) .
C11A N3A 1.386(5) .
C11A C12A 1.435(5) .
C12A C13A 1.339(6) .
C12A H12A 0.9500 .
C13A C14A 1.437(5) .
C13A H13A 0.9500 .
C14A N3A 1.369(5) .
C14A C15A 1.389(5) .
C15A C16A 1.392(5) .
C15A C35A 1.487(5) .
C16A N4A 1.376(5) .
C16A C17A 1.428(5) .
C17A C18A 1.345(6) .
C17A H17A 0.9500 .
C18A C19A 1.421(5) .
C18A H18A 0.9500 .
C19A N4A 1.382(4) .
C19A C20A 1.395(5) .
C20A C21A 1.497(5) .
C21A C26A 1.380(5) .
C21A C22A 1.394(5) .
C22A C23A 1.387(5) .
C22A H22A 0.9500 .
C23A C24A 1.398(5) .
C23A C27A 1.534(5) .
C24A C25A 1.385(5) .
C24A H24A 0.9500 .
C25A C26A 1.396(6) .
C25A C31V 1.51(4) .
C25A C31A 1.552(13) .
C26A H26A 0.9500 .
C27A C29A 1.512(6) .
C27A C28A 1.512(6) .
C27A C30A 1.527(6) .
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 C34A 1.509(14) .
C31A C32A 1.535(14) .
C31A C33A 1.559(12) .
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 .
C31V C34V 1.42(4) .
C31V C32V 1.46(5) .
C31V C33V 1.57(5) .
C32V H32G 0.9800 .
C32V H32H 0.9800 .
C32V H32I 0.9800 .
C33V H33G 0.9800 .
C33V H33H 0.9800 .
C33V H33I 0.9800 .
C34V H34G 0.9800 .
C34V H34H 0.9800 .
C34V H34I 0.9800 .
C35A C40A 1.389(5) .
C35A C36A 1.390(5) .
C36A C37A 1.384(5) .
C36A H36A 0.9500 .
C37A C38A 1.399(5) .
C37A C41A 1.523(6) .
C38A C39A 1.392(6) .
C38A H38A 0.9500 .
C39A C40A 1.382(5) .
C39A C45A 1.541(5) .
C40A H40A 0.9500 .
C41A C43I 1.43(2) .
C41A C43A 1.493(8) .
C41A C42A 1.513(8) .
C41A C44A 1.554(9) .
C41A C44I 1.61(2) .
C41A C42I 1.62(3) .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C42I H42D 0.9800 .
C42I H42E 0.9800 .
C42I H42F 0.9800 .
C43I H43D 0.9800 .
C43I H43E 0.9800 .
C43I H43F 0.9800 .
C44I H44D 0.9800 .
C44I H44E 0.9800 .
C44I H44F 0.9800 .
C45A C46A 1.497(6) .
C45A C48A 1.518(6) .
C45A C47A 1.556(7) .
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 1.378(6) .
C49A C50A 1.389(6) .
C50A C51A 1.393(5) .
C50A H50A 0.9500 .
C51A C52A 1.390(6) .
C51A C55A 1.542(6) .
C52A C53A 1.385(6) .
C52A H52A 0.9500 .
C53A C54A 1.405(5) .
C53A C59A 1.541(6) .
C54A H54A 0.9500 .
C55A C58A 1.526(6) .
C55A C57A 1.533(6) .
C55A C56A 1.538(6) .
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 1.514(6) .
C59A C60A 1.516(7) .
C59A C62A 1.533(6) .
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 1.383(5) .
C1B C20B 1.390(5) .
C1B C2B 1.422(6) .
C2B C3B 1.355(5) .
C2B H2B 0.9500 .
C3B C4B 1.442(5) .
C3B C10C 1.474(5) .
C4B C5B 1.376(5) .
C4B N1B 1.378(5) .
C5B C6B 1.371(5) .
C5B H5B 0.9500 .
C6B N2B 1.379(5) .
C6B C7B 1.442(5) .
C7B C8B 1.354(5) .
C7B C5C 1.474(5) .
C8B C9B 1.424(5) .
C8B H8B 0.9500 .
C9B C10B 1.379(6) .
C9B N2B 1.389(5) .
C10B C11B 1.377(6) .
C10B C49B 1.496(17) .
C10B C49H 1.56(2) .
C11B N3B 1.388(5) .
C11B C12B 1.430(6) .
C12B C13B 1.349(6) .
C12B H12B 0.9500 .
C13B C14B 1.436(6) .
C13B H13B 0.9500 .
C14B N3B 1.372(5) .
C14B C15B 1.388(6) .
C15B C16B 1.390(6) .
C15B C35B 1.493(6) .
C16B N4B 1.372(5) .
C16B C17B 1.444(6) .
C17B C18B 1.338(6) .
C17B H17B 0.9500 .
C18B C19B 1.431(6) .
C18B H18B 0.9500 .
C19B N4B 1.386(5) .
C19B C20B 1.389(6) .
C20B C21B 1.498(6) .
C21B C26B 1.377(6) .
C21B C22B 1.383(6) .
C22B C23B 1.392(6) .
C22B H22B 0.9500 .
C23B C24B 1.386(6) .
C23B C27B 1.539(6) .
C24B C25B 1.393(6) .
C24B H24B 0.9500 .
C25B C26B 1.399(6) .
C25B C31B 1.525(6) .
C26B H26B 0.9500 .
C27B C29G 1.430(16) .
C27B C28B 1.498(11) .
C27B C28G 1.537(17) .
C27B C30B 1.549(10) .
C27B C30G 1.583(16) .
C27B C29B 1.600(9) .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C28G H28G 0.9800 .
C28G H28H 0.9800 .
C28G H28I 0.9800 .
C29G H29G 0.9800 .
C29G H29H 0.9800 .
C29G H29I 0.9800 .
C30G H30G 0.9800 .
C30G H30H 0.9800 .
C30G H30I 0.9800 .
C31B C32B 1.514(7) .
C31B C34B 1.532(7) .
C31B C33B 1.534(7) .
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 1.379(6) .
C35B C40B 1.393(6) .
C36B C37B 1.407(6) .
C36B H36B 0.9500 .
C37B C38B 1.368(6) .
C37B C41B 1.520(7) .
C38B C39B 1.386(6) .
C38B H38B 0.9500 .
C39B C40B 1.394(6) .
C39B C45B 1.528(6) .
C40B H40B 0.9500 .
C41B C42D 1.365(14) .
C41B C44B 1.411(13) .
C41B C43D 1.598(13) .
C41B C42B 1.624(13) .
C41B C44D 1.636(11) .
C41B C43B 1.643(11) .
C42B H42G 0.9800 .
C42B H42H 0.9800 .
C42B H42I 0.9800 .
C43B H43G 0.9800 .
C43B H43H 0.9800 .
C43B H43I 0.9800 .
C44B H44G 0.9800 .
C44B H44H 0.9800 .
C44B H44I 0.9800 .
C42D H42J 0.9800 .
C42D H42K 0.9800 .
C42D H42L 0.9800 .
C43D H43J 0.9800 .
C43D H43K 0.9800 .
C43D H43L 0.9800 .
C44D H44J 0.9800 .
C44D H44K 0.9800 .
C44D H44L 0.9800 .
C45B C48B 1.485(7) .
C45B C47B 1.547(6) .
C45B C46B 1.552(7) .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C49B C50B 1.375(16) .
C49B C54B 1.387(16) .
C50B C51B 1.389(17) .
C50B H50B 0.9500 .
C51B C52B 1.391(14) .
C51B C55B 1.531(13) .
C52B C53B 1.393(13) .
C52B H52B 0.9500 .
C53B C54B 1.401(15) .
C53B C59B 1.503(16) .
C54B H54B 0.9500 .
C55B C58B 1.49(2) .
C55B C56B 1.513(16) .
C55B C57B 1.540(15) .
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 C62B 1.489(17) .
C59B C61B 1.501(16) .
C59B C60B 1.552(16) .
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 .
C2E C1E 1.616(16) .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
C1E O1E 1.412(17) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
O1E H1E 0.8400 .
C49H C50H 1.39(2) .
C49H C54H 1.40(2) .
C50H C51H 1.43(2) .
C50H H50H 0.9500 .
C51H C52H 1.353(19) .
C51H C55H 1.527(18) .
C52H C53H 1.416(18) .
C52H H52H 0.9500 .
C53H C54H 1.42(2) .
C53H C59H 1.48(2) .
C54H H54H 0.9500 .
C55H C56H 1.50(2) .
C55H C58H 1.545(19) .
C55H C57H 1.55(2) .
C56H H56G 0.9800 .
C56H H56H 0.9800 .
C56H H56I 0.9800 .
C57H H57G 0.9800 .
C57H H57H 0.9800 .
C57H H57I 0.9800 .
C58H H58G 0.9800 .
C58H H58H 0.9800 .
C58H H58I 0.9800 .
C59H C60H 1.50(2) .
C59H C62H 1.51(2) .
C59H C61H 1.559(18) .
C60H H60G 0.9800 .
C60H H60H 0.9800 .
C60H H60I 0.9800 .
C61H H61G 0.9800 .
C61H H61H 0.9800 .
C61H H61I 0.9800 .
C62H H62G 0.9800 .
C62H H62H 0.9800 .
C62H H62I 0.9800 .
C1H C2H 1.554(19) .
C1H H1H1 0.9800 .
C1H H1H2 0.9800 .
C1H H1H3 0.9800 .
C2H O1H 1.504(16) .
C2H H2H1 0.9900 .
C2H H2H2 0.9900 .
O1H H1H 0.8400 .
C1C N1C 1.350(5) .
C1C C2C 1.394(5) .
C2C C3C 1.373(6) .
C2C H2C 0.9500 .
C3C C4C 1.373(6) .
C3C H3C 0.9500 .
C4C C5C 1.393(6) .
C4C H4C 0.9500 .
C5C N1C 1.350(5) .
C6C N2C 1.348(5) .
C6C C7C 1.380(5) .
C7C C8C 1.372(5) .
C7C H7C 0.9500 .
C8C C9C 1.378(6) .
C8C H8C 0.9500 .
C9C C10C 1.385(6) .
C9C H9C 0.9500 .
C10C N2C 1.343(5) .
C1R C2R 1.477(16) .
C1R H1R1 0.9800 .
C1R H1R2 0.9800 .
C1R H1R3 0.9800 .
C2R C3R 1.316(15) .
C2R C7R 1.431(16) .
C3R C4R 1.422(16) .
C3R H3R 0.9500 .
C4R C5R 1.333(15) .
C4R H4R 0.9500 .
C5R C6R 1.334(16) .
C5R H5R 0.9500 .
C6R C7R 1.438(17) .
C6R H6R 0.9500 .
C7R H7R 0.9500 .
O1F C1F 1.308(8) .
O1F H1F 0.8400 .
C1F C2F 1.547(12) .
C1F H1F1 0.9900 .
C1F H1F2 0.9900 .
C2F H2F1 0.9800 .
C2F H2F2 0.9800 .
C2F H2F3 0.9800 .
C1S C2S 1.476(13) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.3900 .
C2S C7S 1.3900 .
C3S C4S 1.3900 .
C3S H3S 0.9500 .
C4S C5S 1.3900 .
C4S H4S 0.9500 .
C5S C6S 1.3900 .
C5S H5S 0.9500 .
C6S C7S 1.3900 .
C6S H6S 0.9500 .
C7S H7S 0.9500 .
C1M O3M 1.339(16) .
C1M C2M 1.518(14) .
C1M H1M1 0.9900 .
C1M H1M2 0.9900 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O3M H3M 0.8400 .
C1T C2T 1.526(14) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T C7T 1.379(15) .
C2T C3T 1.401(16) .
C3T C4T 1.409(14) .
C4T C5T 1.28(2) .
C4T H4T 0.9500 .
C5T C6T 1.511(18) .
C5T H5T 0.9500 .
C6T C7T 1.325(15) .
C6T H6T 0.9500 .
C7T H7T 0.9500 .
C1X C2X 1.32(3) .
C1X H1X1 0.9800 .
C1X H1X2 0.9800 .
C1X H1X3 0.9800 .
C2X C3X 1.3900 .
C2X C7X 1.3900 .
C3X C4X 1.3900 .
C3X H3X 0.9500 .
C4X C5X 1.3900 .
C4X H4X 0.9500 .
C5X C6X 1.3900 .
C5X H5X 0.9500 .
C6X C7X 1.3900 .
C6X H6X 0.9500 .
C7X H7X 0.9500 .
N1A Ni1 1.916(3) .
N2A Ni1 1.919(3) .
N3A Ni1 1.919(3) .
N4A Ni1 1.921(3) .
N1B Ni2 1.910(3) .
N2B Ni2 1.904(3) .
N3B Ni2 1.913(3) .
N4B Ni2 1.909(3) .
O2 H14S 1.06(3) .
C1Z C2Z 1.548(18) .
C4Z C2Z 1.545(16) .
C4Z C3Z 1.569(16) 2_766
C2Z C5Z 1.517(15) .
C5Z C6Z 1.529(16) .
C6Z C3Z 1.544(16) .
C3Z C3Z 1.556(16) 2_766
C3Z C4Z 1.569(16) 2_766
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C20A C1A C2A C3A 171.3(4) . .
N1A C1A C2A C3A -2.4(4) . .
C1A C2A C3A C4A 2.9(4) . .
C1A C2A C3A C1C 178.1(4) . .
C2A C3A C4A N1A -2.5(4) . .
C1C C3A C4A N1A -177.7(3) . .
C2A C3A C4A C5A 166.3(4) . .
C1C C3A C4A C5A -8.9(6) . .
N1A C4A C5A C6A 8.3(6) . .
C3A C4A C5A C6A -158.9(4) . .
C4A C5A C6A N2A -7.6(6) . .
C4A C5A C6A C7A 160.3(4) . .
N2A C6A C7A C8A 2.8(4) . .
C5A C6A C7A C8A -166.5(4) . .
N2A C6A C7A C6C 178.7(4) . .
C5A C6A C7A C6C 9.4(6) . .
C6A C7A C8A C9A -3.5(4) . .
C6C C7A C8A C9A -179.6(4) . .
C7A C8A C9A N2A 3.2(5) . .
C7A C8A C9A C10A -169.1(4) . .
N2A C9A C10A C11A -7.6(7) . .
C8A C9A C10A C11A 163.6(4) . .
N2A C9A C10A C49A 178.9(4) . .
C8A C9A C10A C49A -9.9(6) . .
C9A C10A C11A N3A 11.5(7) . .
C49A C10A C11A N3A -174.9(4) . .
C9A C10A C11A C12A -165.4(4) . .
C49A C10A C11A C12A 8.2(6) . .
C10A C11A C12A C13A 176.0(4) . .
N3A C11A C12A C13A -1.3(5) . .
C11A C12A C13A C14A 3.0(5) . .
C12A C13A C14A N3A -3.8(5) . .
C12A C13A C14A C15A 169.5(4) . .
N3A C14A C15A C16A 6.2(6) . .
C13A C14A C15A C16A -166.1(4) . .
N3A C14A C15A C35A 174.5(3) . .
C13A C14A C15A C35A 2.2(6) . .
C14A C15A C16A N4A -6.4(6) . .
C35A C15A C16A N4A -174.8(3) . .
C14A C15A C16A C17A 163.6(4) . .
C35A C15A C16A C17A -4.8(6) . .
N4A C16A C17A C18A 3.9(4) . .
C15A C16A C17A C18A -167.4(4) . .
C16A C17A C18A C19A -3.5(4) . .
C17A C18A C19A N4A 2.0(4) . .
C17A C18A C19A C20A -175.4(4) . .
N1A C1A C20A C19A 8.6(6) . .
C2A C1A C20A C19A -164.0(4) . .
N1A C1A C20A C21A -172.8(3) . .
C2A C1A C20A C21A 14.6(6) . .
N4A C19A C20A C1A -11.2(6) . .
C18A C19A C20A C1A 165.8(4) . .
N4A C19A C20A C21A 170.1(3) . .
C18A C19A C20A C21A -12.8(5) . .
C1A C20A C21A C26A 85.7(4) . .
C19A C20A C21A C26A -95.7(4) . .
C1A C20A C21A C22A -95.4(4) . .
C19A C20A C21A C22A 83.2(4) . .
C26A C21A C22A C23A 2.0(5) . .
C20A C21A C22A C23A -176.9(3) . .
C21A C22A C23A C24A -1.3(5) . .
C21A C22A C23A C27A 175.8(3) . .
C22A C23A C24A C25A -0.3(6) . .
C27A C23A C24A C25A -177.5(4) . .
C23A C24A C25A C26A 1.2(6) . .
C23A C24A C25A C31V 167.0(17) . .
C23A C24A C25A C31A -175.1(5) . .
C22A C21A C26A C25A -1.1(6) . .
C20A C21A C26A C25A 177.9(4) . .
C24A C25A C26A C21A -0.5(6) . .
C31V C25A C26A C21A -166.8(16) . .
C31A C25A C26A C21A 175.9(5) . .
C22A C23A C27A C29A 134.9(4) . .
C24A C23A C27A C29A -48.1(5) . .
C22A C23A C27A C28A 13.7(6) . .
C24A C23A C27A C28A -169.3(4) . .
C22A C23A C27A C30A -106.3(4) . .
C24A C23A C27A C30A 70.7(5) . .
C24A C25A C31A C34A -107.3(9) . .
C26A C25A C31A C34A 76.5(9) . .
C31V C25A C31A C34A -11(8) . .
C24A C25A C31A C32A 14.9(9) . .
C26A C25A C31A C32A -161.2(6) . .
C31V C25A C31A C32A 111(9) . .
C24A C25A C31A C33A 133.7(8) . .
C26A C25A C31A C33A -42.5(10) . .
C31V C25A C31A C33A -130(9) . .
C24A C25A C31V C34V 112(2) . .
C26A C25A C31V C34V -82(3) . .
C31A C25A C31V C34V 19(6) . .
C24A C25A C31V C32V -15(3) . .
C26A C25A C31V C32V 151(2) . .
C31A C25A C31V C32V -108(10) . .
C24A C25A C31V C33V -132(2) . .
C26A C25A C31V C33V 34(3) . .
C31A C25A C31V C33V 135(10) . .
C14A C15A C35A C40A -62.9(5) . .
C16A C15A C35A C40A 105.7(4) . .
C14A C15A C35A C36A 119.7(4) . .
C16A C15A C35A C36A -71.7(5) . .
C40A C35A C36A C37A 0.7(6) . .
C15A C35A C36A C37A 178.1(4) . .
C35A C36A C37A C38A 0.6(6) . .
C35A C36A C37A C41A -179.4(4) . .
C36A C37A C38A C39A -1.3(6) . .
C41A C37A C38A C39A 178.7(4) . .
C37A C38A C39A C40A 0.7(6) . .
C37A C38A C39A C45A -176.8(4) . .
C38A C39A C40A C35A 0.6(6) . .
C45A C39A C40A C35A 178.2(4) . .
C36A C35A C40A C39A -1.3(6) . .
C15A C35A C40A C39A -178.8(4) . .
C36A C37A C41A C43I -64.9(13) . .
C38A C37A C41A C43I 115.0(12) . .
C36A C37A C41A C43A 128.5(6) . .
C38A C37A C41A C43A -51.6(7) . .
C36A C37A C41A C42A 4.9(7) . .
C38A C37A C41A C42A -175.1(5) . .
C36A C37A C41A C44A -113.6(5) . .
C38A C37A C41A C44A 66.4(6) . .
C36A C37A C41A C44I 173.6(13) . .
C38A C37A C41A C44I -6.4(14) . .
C36A C37A C41A C42I 55.2(12) . .
C38A C37A C41A C42I -124.8(11) . .
C40A C39A C45A C46A 178.7(4) . .
C38A C39A C45A C46A -3.8(6) . .
C40A C39A C45A C48A 54.5(5) . .
C38A C39A C45A C48A -128.0(4) . .
C40A C39A C45A C47A -62.6(5) . .
C38A C39A C45A C47A 114.9(5) . .
C11A C10A C49A C54A 95.7(5) . .
C9A C10A C49A C54A -90.7(5) . .
C11A C10A C49A C50A -79.2(5) . .
C9A C10A C49A C50A 94.4(5) . .
C54A C49A C50A C51A 0.6(6) . .
C10A C49A C50A C51A 175.4(4) . .
C49A C50A C51A C52A 0.2(6) . .
C49A C50A C51A C55A 179.7(4) . .
C50A C51A C52A C53A -0.7(6) . .
C55A C51A C52A C53A 179.7(4) . .
C51A C52A C53A C54A 0.5(6) . .
C51A C52A C53A C59A 179.7(4) . .
C50A C49A C54A C53A -0.8(6) . .
C10A C49A C54A C53A -175.6(4) . .
C52A C53A C54A C49A 0.3(6) . .
C59A C53A C54A C49A -178.9(4) . .
C52A C51A C55A C58A -175.0(4) . .
C50A C51A C55A C58A 5.5(6) . .
C52A C51A C55A C57A 64.4(5) . .
C50A C51A C55A C57A -115.1(4) . .
C52A C51A C55A C56A -55.1(5) . .
C50A C51A C55A C56A 125.4(4) . .
C52A C53A C59A C61A 35.6(6) . .
C54A C53A C59A C61A -145.3(4) . .
C52A C53A C59A C60A -83.8(5) . .
C54A C53A C59A C60A 95.3(5) . .
C52A C53A C59A C62A 154.4(4) . .
C54A C53A C59A C62A -26.5(6) . .
N1B C1B C2B C3B -4.0(5) . .
C20B C1B C2B C3B 166.6(4) . .
C1B C2B C3B C4B 4.2(5) . .
C1B C2B C3B C10C -179.1(4) . .
C2B C3B C4B C5B 166.9(4) . .
C10C C3B C4B C5B -9.8(7) . .
C2B C3B C4B N1B -3.1(5) . .
C10C C3B C4B N1B -179.8(4) . .
N1B C4B C5B C6B 10.4(7) . .
C3B C4B C5B C6B -158.3(4) . .
C4B C5B C6B N2B -9.8(7) . .
C4B C5B C6B C7B 156.9(4) . .
C5B C6B C7B C8B -164.2(4) . .
N2B C6B C7B C8B 4.0(5) . .
C5B C6B C7B C5C 11.4(7) . .
N2B C6B C7B C5C 179.7(4) . .
C6B C7B C8B C9B -4.6(5) . .
C5C C7B C8B C9B 179.6(4) . .
C7B C8B C9B C10B -168.9(5) . .
C7B C8B C9B N2B 3.9(5) . .
N2B C9B C10B C11B -9.2(8) . .
C8B C9B C10B C11B 162.6(5) . .
N2B C9B C10B C49B 165.7(6) . .
C8B C9B C10B C49B -22.5(8) . .
N2B C9B C10B C49H -175.2(8) . .
C8B C9B C10B C49H -3.4(10) . .
C9B C10B C11B N3B 11.8(8) . .
C49B C10B C11B N3B -162.9(6) . .
C49H C10B C11B N3B 178.0(8) . .
C9B C10B C11B C12B -164.0(5) . .
C49B C10B C11B C12B 21.4(9) . .
C49H C10B C11B C12B 2.3(10) . .
C10B C11B C12B C13B 175.9(5) . .
N3B C11B C12B C13B -0.4(6) . .
C11B C12B C13B C14B 1.6(6) . .
C12B C13B C14B N3B -2.4(5) . .
C12B C13B C14B C15B 168.2(4) . .
N3B C14B C15B C16B 6.7(7) . .
C13B C14B C15B C16B -162.5(4) . .
N3B C14B C15B C35B 176.5(4) . .
C13B C14B C15B C35B 7.3(6) . .
C14B C15B C16B N4B -5.5(7) . .
C35B C15B C16B N4B -175.2(4) . .
C14B C15B C16B C17B 166.2(4) . .
C35B C15B C16B C17B -3.5(6) . .
N4B C16B C17B C18B 4.2(5) . .
C15B C16B C17B C18B -168.6(4) . .
C16B C17B C18B C19B -3.2(5) . .
C17B C18B C19B N4B 1.2(5) . .
C17B C18B C19B C20B -175.6(4) . .
N4B C19B C20B C1B -11.7(7) . .
C18B C19B C20B C1B 164.5(4) . .
N4B C19B C20B C21B 173.8(4) . .
C18B C19B C20B C21B -10.0(7) . .
N1B C1B C20B C19B 6.3(7) . .
C2B C1B C20B C19B -162.9(4) . .
N1B C1B C20B C21B -179.3(4) . .
C2B C1B C20B C21B 11.5(7) . .
C19B C20B C21B C26B -99.7(5) . .
C1B C20B C21B C26B 85.7(5) . .
C19B C20B C21B C22B 77.2(5) . .
C1B C20B C21B C22B -97.4(5) . .
C26B C21B C22B C23B 1.0(6) . .
C20B C21B C22B C23B -175.9(4) . .
C21B C22B C23B C24B -0.3(6) . .
C21B C22B C23B C27B 177.3(4) . .
C22B C23B C24B C25B -0.5(6) . .
C27B C23B C24B C25B -178.1(4) . .
C23B C24B C25B C26B 0.6(6) . .
C23B C24B C25B C31B -178.2(4) . .
C22B C21B C26B C25B -1.0(6) . .
C20B C21B C26B C25B 176.0(4) . .
C24B C25B C26B C21B 0.2(6) . .
C31B C25B C26B C21B 179.0(4) . .
C24B C23B C27B C29G -9.6(11) . .
C22B C23B C27B C29G 173.0(11) . .
C24B C23B C27B C28B -167.6(7) . .
C22B C23B C27B C28B 14.9(8) . .
C24B C23B C27B C28G -136.2(9) . .
C22B C23B C27B C28G 46.4(9) . .
C24B C23B C27B C30B 67.7(7) . .
C22B C23B C27B C30B -109.7(7) . .
C24B C23B C27B C30G 113.5(9) . .
C22B C23B C27B C30G -63.9(9) . .
C24B C23B C27B C29B -47.3(6) . .
C22B C23B C27B C29B 135.3(5) . .
C24B C25B C31B C32B 107.8(5) . .
C26B C25B C31B C32B -70.9(5) . .
C24B C25B C31B C34B -133.1(5) . .
C26B C25B C31B C34B 48.2(6) . .
C24B C25B C31B C33B -11.7(7) . .
C26B C25B C31B C33B 169.6(5) . .
C14B C15B C35B C36B 71.3(5) . .
C16B C15B C35B C36B -118.7(5) . .
C14B C15B C35B C40B -108.9(5) . .
C16B C15B C35B C40B 61.0(6) . .
C40B C35B C36B C37B 1.8(7) . .
C15B C35B C36B C37B -178.5(4) . .
C35B C36B C37B C38B -2.2(7) . .
C35B C36B C37B C41B -179.9(4) . .
C36B C37B C38B C39B 0.5(7) . .
C41B C37B C38B C39B 178.1(5) . .
C37B C38B C39B C40B 1.5(7) . .
C37B C38B C39B C45B -176.0(5) . .
C36B C35B C40B C39B 0.4(7) . .
C15B C35B C40B C39B -179.4(4) . .
C38B C39B C40B C35B -1.9(7) . .
C45B C39B C40B C35B 175.5(4) . .
C38B C37B C41B C42D -65.5(9) . .
C36B C37B C41B C42D 112.1(9) . .
C38B C37B C41B C44B 128.2(8) . .
C36B C37B C41B C44B -54.2(9) . .
C38B C37B C41B C43D 62.8(8) . .
C36B C37B C41B C43D -119.6(6) . .
C38B C37B C41B C42B -103.9(7) . .
C36B C37B C41B C42B 73.7(7) . .
C38B C37B C41B C44D 168.4(8) . .
C36B C37B C41B C44D -14.0(9) . .
C38B C37B C41B C43B 1.7(8) . .
C36B C37B C41B C43B 179.3(6) . .
C38B C39B C45B C48B -173.9(5) . .
C40B C39B C45B C48B 8.7(7) . .
C38B C39B C45B C47B -52.1(6) . .
C40B C39B C45B C47B 130.5(5) . .
C38B C39B C45B C46B 66.1(6) . .
C40B C39B C45B C46B -111.2(5) . .
C11B C10B C49B C50B -87.9(11) . .
C9B C10B C49B C50B 97.2(10) . .
C49H C10B C49B C50B -6(3) . .
C11B C10B C49B C54B 93.2(12) . .
C9B C10B C49B C54B -81.7(12) . .
C49H C10B C49B C54B 175(5) . .
C54B C49B C50B C51B -0.1(17) . .
C10B C49B C50B C51B -179.0(10) . .
C49B C50B C51B C52B 0.6(15) . .
C49B C50B C51B C55B 179.8(10) . .
C50B C51B C52B C53B -1.0(14) . .
C55B C51B C52B C53B 179.9(9) . .
C51B C52B C53B C54B 0.8(14) . .
C51B C52B C53B C59B 179.4(10) . .
C50B C49B C54B C53B 0.0(17) . .
C10B C49B C54B C53B 178.8(11) . .
C52B C53B C54B C49B -0.3(15) . .
C59B C53B C54B C49B -178.9(11) . .
C50B C51B C55B C58B -87.4(14) . .
C52B C51B C55B C58B 91.7(14) . .
C50B C51B C55B C56B 37.3(13) . .
C52B C51B C55B C56B -143.6(10) . .
C50B C51B C55B C57B 154.1(10) . .
C52B C51B C55B C57B -26.8(13) . .
C52B C53B C59B C62B -126.0(11) . .
C54B C53B C59B C62B 52.5(14) . .
C52B C53B C59B C61B -5.3(16) . .
C54B C53B C59B C61B 173.2(11) . .
C52B C53B C59B C60B 114.8(11) . .
C54B C53B C59B C60B -66.7(13) . .
C11B C10B C49H C50H -79.5(17) . .
C9B C10B C49H C50H 87.2(17) . .
C49B C10B C49H C50H 173(5) . .
C11B C10B C49H C54H 102.8(12) . .
C9B C10B C49H C54H -90.4(13) . .
C49B C10B C49H C54H -4(3) . .
C54H C49H C50H C51H 1(2) . .
C10B C49H C50H C51H -176.6(14) . .
C49H C50H C51H C52H 0(2) . .
C49H C50H C51H C55H 178.7(14) . .
C50H C51H C52H C53H -0.6(19) . .
C55H C51H C52H C53H -179.5(13) . .
C51H C52H C53H C54H 1(2) . .
C51H C52H C53H C59H 177.0(12) . .
C50H C49H C54H C53H -1(2) . .
C10B C49H C54H C53H 177.0(13) . .
C52H C53H C54H C49H 0(2) . .
C59H C53H C54H C49H -176.2(14) . .
C52H C51H C55H C56H -175.6(13) . .
C50H C51H C55H C56H 5.6(18) . .
C52H C51H C55H C58H -54.4(17) . .
C50H C51H C55H C58H 126.8(14) . .
C52H C51H C55H C57H 63.0(17) . .
C50H C51H C55H C57H -115.9(15) . .
C52H C53H C59H C60H -70.9(17) . .
C54H C53H C59H C60H 105.2(16) . .
C52H C53H C59H C62H 166.6(14) . .
C54H C53H C59H C62H -17(2) . .
C52H C53H C59H C61H 48.8(18) . .
C54H C53H C59H C61H -135.1(14) . .
C2A C3A C1C N1C 133.6(4) . .
C4A C3A C1C N1C -52.2(5) . .
C2A C3A C1C C2C -43.4(6) . .
C4A C3A C1C C2C 130.9(4) . .
N1C C1C C2C C3C -0.1(6) . .
C3A C1C C2C C3C 176.8(4) . .
C1C C2C C3C C4C -0.8(6) . .
C2C C3C C4C C5C 0.4(6) . .
C3C C4C C5C N1C 0.9(6) . .
C3C C4C C5C C7B -174.6(4) . .
C8B C7B C5C N1C -134.0(4) . .
C6B C7B C5C N1C 51.2(6) . .
C8B C7B C5C C4C 41.8(6) . .
C6B C7B C5C C4C -133.1(4) . .
C8A C7A C6C N2C -135.1(4) . .
C6A C7A C6C N2C 49.7(6) . .
C8A C7A C6C C7C 40.4(6) . .
C6A C7A C6C C7C -134.7(4) . .
N2C C6C C7C C8C -0.1(6) . .
C7A C6C C7C C8C -175.5(4) . .
C6C C7C C8C C9C 1.9(6) . .
C7C C8C C9C C10C -1.9(7) . .
C8C C9C C10C N2C 0.1(7) . .
C8C C9C C10C C3B 175.8(4) . .
C2B C3B C10C N2C 135.1(5) . .
C4B C3B C10C N2C -48.8(6) . .
C2B C3B C10C C9C -40.7(7) . .
C4B C3B C10C C9C 135.4(5) . .
C7R C2R C3R C4R 0.8(15) . .
C1R C2R C3R C4R 176.1(9) . .
C2R C3R C4R C5R -2.5(16) . .
C3R C4R C5R C6R 8.4(17) . .
C4R C5R C6R C7R -10.6(17) . .
C3R C2R C7R C6R -4.5(18) . .
C1R C2R C7R C6R -179.7(11) . .
C5R C6R C7R C2R 8.9(18) . .
C7S C2S C3S C4S 0.0 . .
C1S C2S C3S C4S 179.8(7) . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C7S 0.0 . .
C5S C6S C7S C2S 0.0 . .
C3S C2S C7S C6S 0.0 . .
C1S C2S C7S C6S -179.8(7) . .
C7T C2T C3T C4T 0.7(14) . .
C1T C2T C3T C4T 178.5(8) . .
C2T C3T C4T C5T -2.7(17) . .
C3T C4T C5T C6T 1.7(19) . .
C4T C5T C6T C7T 1.2(17) . .
C5T C6T C7T C2T -3.2(16) . .
C3T C2T C7T C6T 2.3(15) . .
C1T C2T C7T C6T -175.6(9) . .
C1X C2X C3X C4X 174.2(19) . .
C7X C2X C3X C4X 0.0 . .
C2X C3X C4X C5X 0.0 . .
C3X C4X C5X C6X 0.0 . .
C4X C5X C6X C7X 0.0 . .
C5X C6X C7X C2X 0.0 . .
C1X C2X C7X C6X -174.9(17) . .
C3X C2X C7X C6X 0.0 . .
C5A C4A N1A C1A -167.7(4) . .
C3A C4A N1A C1A 1.0(4) . .
C5A C4A N1A Ni1 7.8(5) . .
C3A C4A N1A Ni1 176.5(2) . .
C20A C1A N1A C4A -172.8(4) . .
C2A C1A N1A C4A 0.8(4) . .
C20A C1A N1A Ni1 11.7(5) . .
C2A C1A N1A Ni1 -174.8(2) . .
C5A C6A N2A C9A 168.5(4) . .
C7A C6A N2A C9A -0.8(4) . .
C5A C6A N2A Ni1 -9.2(6) . .
C7A C6A N2A Ni1 -178.5(3) . .
C10A C9A N2A C6A 170.8(4) . .
C8A C9A N2A C6A -1.4(4) . .
C10A C9A N2A Ni1 -11.5(6) . .
C8A C9A N2A Ni1 176.3(3) . .
C15A C14A N3A C11A -170.3(4) . .
C13A C14A N3A C11A 2.9(4) . .
C15A C14A N3A Ni1 7.4(6) . .
C13A C14A N3A Ni1 -179.4(3) . .
C10A C11A N3A C14A -178.2(4) . .
C12A C11A N3A C14A -1.0(4) . .
C10A C11A N3A Ni1 4.0(6) . .
C12A C11A N3A Ni1 -178.8(3) . .
C15A C16A N4A C19A 168.6(4) . .
C17A C16A N4A C19A -2.5(4) . .
C15A C16A N4A Ni1 -7.0(5) . .
C17A C16A N4A Ni1 -178.1(2) . .
C20A C19A N4A C16A 177.8(3) . .
C18A C19A N4A C16A 0.4(4) . .
C20A C19A N4A Ni1 -6.6(5) . .
C18A C19A N4A Ni1 176.0(2) . .
C5B C4B N1B C1B -169.4(4) . .
C3B C4B N1B C1B 0.7(5) . .
C5B C4B N1B Ni2 8.0(6) . .
C3B C4B N1B Ni2 178.0(3) . .
C20B C1B N1B C4B -168.6(4) . .
C2B C1B N1B C4B 2.0(5) . .
C20B C1B N1B Ni2 14.0(6) . .
C2B C1B N1B Ni2 -175.5(3) . .
C5B C6B N2B C9B 166.7(4) . .
C7B C6B N2B C9B -1.6(5) . .
C5B C6B N2B Ni2 -9.3(6) . .
C7B C6B N2B Ni2 -177.5(3) . .
C10B C9B N2B C6B 171.5(4) . .
C8B C9B N2B C6B -1.3(5) . .
C10B C9B N2B Ni2 -12.5(7) . .
C8B C9B N2B Ni2 174.7(3) . .
C15B C14B N3B C11B -168.4(4) . .
C13B C14B N3B C11B 2.1(5) . .
C15B C14B N3B Ni2 6.8(6) . .
C13B C14B N3B Ni2 177.3(3) . .
C10B C11B N3B C14B -177.3(4) . .
C12B C11B N3B C14B -1.0(5) . .
C10B C11B N3B Ni2 7.3(7) . .
C12B C11B N3B Ni2 -176.4(3) . .
C15B C16B N4B C19B 169.3(4) . .
C17B C16B N4B C19B -3.4(5) . .
C15B C16B N4B Ni2 -9.1(6) . .
C17B C16B N4B Ni2 178.2(3) . .
C20B C19B N4B C16B 178.2(4) . .
C18B C19B N4B C16B 1.4(5) . .
C20B C19B N4B Ni2 -3.4(6) . .
C18B C19B N4B Ni2 179.8(3) . .
C4C C5C N1C C1C -1.8(5) . .
C7B C5C N1C C1C 173.8(3) . .
C2C C1C N1C C5C 1.4(5) . .
C3A C1C N1C C5C -175.5(3) . .
C9C C10C N2C C6C 1.6(6) . .
C3B C10C N2C C6C -174.0(3) . .
C7C C6C N2C C10C -1.7(6) . .
C7A C6C N2C C10C 173.7(3) . .
C4A N1A Ni1 N3A -116(8) . .
C1A N1A Ni1 N3A 58(8) . .
C4A N1A Ni1 N2A -17.0(3) . .
C1A N1A Ni1 N2A 157.6(3) . .
C4A N1A Ni1 N4A 164.3(3) . .
C1A N1A Ni1 N4A -21.1(3) . .
C14A N3A Ni1 N1A -94(8) . .
C11A N3A Ni1 N1A 83(8) . .
C14A N3A Ni1 N2A 166.7(3) . .
C11A N3A Ni1 N2A -16.0(3) . .
C14A N3A Ni1 N4A -14.7(3) . .
C11A N3A Ni1 N4A 162.6(3) . .
C6A N2A Ni1 N1A 17.7(3) . .
C9A N2A Ni1 N1A -159.5(3) . .
C6A N2A Ni1 N3A -163.3(3) . .
C9A N2A Ni1 N3A 19.5(3) . .
C6A N2A Ni1 N4A 95(5) . .
C9A N2A Ni1 N4A -82(5) . .
C16A N4A Ni1 N1A -166.6(3) . .
C19A N4A Ni1 N1A 18.8(3) . .
C16A N4A Ni1 N3A 14.4(3) . .
C19A N4A Ni1 N3A -160.3(3) . .
C16A N4A Ni1 N2A 116(5) . .
C19A N4A Ni1 N2A -58(5) . .
C6B N2B Ni2 N4B 98(13) . .
C9B N2B Ni2 N4B -78(13) . .
C6B N2B Ni2 N1B 19.4(4) . .
C9B N2B Ni2 N1B -155.7(4) . .
C6B N2B Ni2 N3B -162.3(4) . .
C9B N2B Ni2 N3B 22.6(4) . .
C16B N4B Ni2 N2B 116(13) . .
C19B N4B Ni2 N2B -62(14) . .
C16B N4B Ni2 N1B -165.7(4) . .
C19B N4B Ni2 N1B 16.3(4) . .
C16B N4B Ni2 N3B 16.0(4) . .
C19B N4B Ni2 N3B -162.1(4) . .
C4B N1B Ni2 N2B -18.7(4) . .
C1B N1B Ni2 N2B 158.1(4) . .
C4B N1B Ni2 N4B 161.9(4) . .
C1B N1B Ni2 N4B -21.3(4) . .
C4B N1B Ni2 N3B -96(5) . .
C1B N1B Ni2 N3B 80(5) . .
C14B N3B Ni2 N2B 165.6(4) . .
C11B N3B Ni2 N2B -20.1(4) . .
C14B N3B Ni2 N4B -15.0(4) . .
C11B N3B Ni2 N4B 159.3(4) . .
C14B N3B Ni2 N1B -117(5) . .
C11B N3B Ni2 N1B 58(5) . .
C3Z C4Z C2Z C5Z -9(4) 2_766 .
C3Z C4Z C2Z C1Z 163.7(18) 2_766 .
C4Z C2Z C5Z C6Z -3(3) . .
C1Z C2Z C5Z C6Z -176.6(19) . .
C2Z C5Z C6Z C3Z 23(3) . .
C5Z C6Z C3Z C3Z -29(3) . 2_766
C5Z C6Z C3Z C4Z 167(2) . 2_766
