#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329104.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_4329104
loop_
_publ_author_name
'Mitsuaki Suzuki'
'Xing Lu'
'Satoru Sato'
'Hidefumi Nikawa'
'Naomi Mizorogi'
'Zdenek Slanina'
'Takahiro Tsuchiya'
'Shigeru Nagase'
'Takeshi Akasaka'
_publ_section_title
;
 Where Does the Metal Cation Stay in Gd@C2v(9)-C82? A Single-Crystal X-ray
 Diffraction Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5270
_journal_page_last               5273
_journal_paper_doi               10.1021/ic300186y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'Gd C82, Ni N4 C36 H44, 1.4(C6 H6), 0.6(C H Cl3)'
_chemical_formula_sum            'C127 H53 Cl1.8 Gd N4 Ni'
_chemical_formula_weight         1914.50
_chemical_name_common            Gd@C82/NiOEP/1.4benzene/0.6chloroform
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.998(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3645(9)
_cell_length_b                   15.1820(6)
_cell_length_c                   19.7167(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.51
_cell_volume                     7563.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita, et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita, et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33392
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.9065
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       plate
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     946
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+38.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                7175
_reflns_number_total             8660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300186y_si_002.cif
_cod_data_source_block           k1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C127 H53 Cl1.80 Gd N4 Ni'
_cod_database_code               4329104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.2971(4) -0.2185(8) 0.1818(5) 0.056(3) Uani 0.50 1 d PDU A -1
C2 C 0.3497(4) -0.2323(8) 0.2145(5) 0.062(3) Uani 0.50 1 d PDU A -1
C3 C 0.3913(4) -0.1714(8) 0.2002(6) 0.058(2) Uani 0.50 1 d PDU A -1
C4 C 0.3746(4) -0.1000(8) 0.1528(7) 0.066(3) Uani 0.50 1 d PDU A -1
C5 C 0.3231(4) -0.0861(10) 0.1190(9) 0.064(3) Uani 0.50 1 d PDU A -1
C6 C 0.2819(6) -0.1482(10) 0.1310(7) 0.058(3) Uani 0.50 1 d PDU A -1
C7 C 0.2256(6) -0.1270(8) 0.1386(8) 0.066(3) Uani 0.50 1 d PDU A -1
C8 C 0.2075(5) -0.1829(9) 0.1897(8) 0.068(3) Uani 0.50 1 d PDU A -1
C9 C 0.2489(5) -0.2373(8) 0.2183(6) 0.062(3) Uani 0.50 1 d PDU A -1
C10 C 0.2508(4) -0.2606(6) 0.2895(5) 0.060(2) Uani 0.50 1 d PDU A -1
C11 C 0.3025(4) -0.2734(8) 0.3195(5) 0.048(2) Uani 0.50 1 d PDU A -1
C12 C 0.3513(3) -0.2585(5) 0.2800(4) 0.0412(17) Uani 0.50 1 d PDU A -1
C13 C 0.3930(3) -0.2256(5) 0.3356(4) 0.0424(18) Uani 0.50 1 d PDU A -1
C14 C 0.4313(8) -0.1627(12) 0.3235(6) 0.055(3) Uani 0.50 1 d PDU A -1
C15 C 0.4302(5) -0.1332(7) 0.2533(6) 0.059(3) Uani 0.50 1 d PDU A -1
C16 C 0.4378(3) -0.0453(6) 0.2340(5) 0.054(2) Uani 0.50 1 d PDU A -1
C17 C 0.4061(3) -0.0198(6) 0.1753(4) 0.051(3) Uani 0.50 1 d PDU A -1
C18 C 0.3877(5) 0.0688(7) 0.1635(6) 0.067(3) Uani 0.50 1 d PDU A -1
C19 C 0.3399(4) 0.0787(10) 0.1254(8) 0.059(3) Uani 0.50 1 d PDU A -1
C20 C 0.3087(3) -0.0039(11) 0.1042(3) 0.066(2) Uani 0.50 1 d PDU A -1
C21 C 0.2516(4) 0.0266(5) 0.1052(4) 0.057(2) Uani 0.50 1 d PDU A -1
C22 C 0.2140(4) -0.0353(6) 0.1213(5) 0.068(3) Uani 0.50 1 d PDU A -1
C23 C 0.1722(3) -0.0085(10) 0.1574(5) 0.073(2) Uani 0.50 1 d PDU A -1
C24 C 0.1493(5) -0.0619(7) 0.2098(7) 0.068(3) Uani 0.50 1 d PDU A -1
C25 C 0.1673(4) -0.1465(7) 0.2307(6) 0.067(2) Uani 0.50 1 d PDU A -1
C26 C 0.1686(6) -0.1718(10) 0.2995(7) 0.075(3) Uani 0.50 1 d PDU A -1
C27 C 0.2115(5) -0.2286(11) 0.3284(7) 0.071(3) Uani 0.50 1 d PDU A -1
C28 C 0.2254(5) -0.2072(8) 0.3995(7) 0.078(3) Uani 0.50 1 d PDU A -1
C29 C 0.2782(5) -0.2130(7) 0.4305(6) 0.069(3) Uani 0.50 1 d PDU A -1
C30 C 0.3168(5) -0.2480(7) 0.3891(5) 0.053(2) Uani 0.50 1 d PDU A -1
C31 C 0.3710(5) -0.2191(9) 0.3987(5) 0.047(2) Uani 0.50 1 d PDU A -1
C32 C 0.3819(5) -0.1530(7) 0.4491(5) 0.055(3) Uani 0.50 1 d PDU A -1
C33 C 0.4233(4) -0.0942(6) 0.4375(5) 0.064(2) Uani 0.50 1 d PDU A -1
C34 C 0.4455(4) -0.0989(7) 0.3721(6) 0.057(2) Uani 0.50 1 d PDU A -1
C35 C 0.4597(3) -0.0107(9) 0.3533(5) 0.063(2) Uani 0.50 1 d PDU A -1
C36 C 0.4546(3) 0.0194(7) 0.2864(5) 0.058(2) Uani 0.50 1 d PDU A -1
C37 C 0.4388(6) 0.1057(8) 0.2735(7) 0.065(3) Uani 0.50 1 d PDU A -1
C38 C 0.4057(5) 0.1310(9) 0.2129(6) 0.068(3) Uani 0.50 1 d PDU A -1
C39 C 0.3712(5) 0.2045(9) 0.2224(7) 0.076(3) Uani 0.50 1 d PDU A -1
C40 C 0.3186(5) 0.2100(9) 0.1899(7) 0.069(3) Uani 0.50 1 d PDU A -1
C41 C 0.3025(5) 0.1473(9) 0.1397(7) 0.060(3) Uani 0.50 1 d PDU A -1
C42 C 0.2497(6) 0.1171(6) 0.1280(5) 0.047(2) Uani 0.50 1 d PDU A -1
C43 C 0.2098(4) 0.1497(7) 0.1682(6) 0.051(2) Uani 0.50 1 d PDU A -1
C44 C 0.1702(3) 0.0846(6) 0.1760(5) 0.056(2) Uani 0.50 1 d PDU A -1
C45 C 0.1454(4) 0.0866(8) 0.2389(6) 0.060(2) Uani 0.50 1 d PDU A -1
C46 C 0.1330(3) -0.0059(11) 0.2617(5) 0.068(2) Uani 0.50 1 d PDU A -1
C47 C 0.1355(4) -0.0305(7) 0.3283(5) 0.081(3) Uani 0.50 1 d PDU A -1
C48 C 0.1499(7) -0.1124(10) 0.3473(8) 0.086(3) Uani 0.50 1 d PDU A -1
C49 C 0.1870(6) -0.1408(8) 0.4072(7) 0.090(3) Uani 0.50 1 d PDU A -1
C50 C 0.1972(6) -0.0815(9) 0.4556(7) 0.100(3) Uani 0.50 1 d PDU A -1
C51 C 0.2485(5) -0.0882(7) 0.4931(5) 0.076(3) Uani 0.50 1 d PDU A -1
C52 C 0.2905(6) -0.1476(8) 0.4808(7) 0.084(3) Uani 0.50 1 d PDU A -1
C53 C 0.3449(6) -0.1198(8) 0.4915(7) 0.072(3) Uani 0.50 1 d PDU A -1
C54 C 0.3482(5) -0.0302(6) 0.5153(5) 0.076(3) Uani 0.50 1 d PDU A -1
C55 C 0.3895(5) 0.0235(7) 0.4958(5) 0.075(3) Uani 0.50 1 d PDU A -1
C56 C 0.4268(4) -0.0072(10) 0.4600(5) 0.083(3) Uani 0.50 1 d PDU A -1
C57 C 0.4485(4) 0.0485(7) 0.4055(6) 0.067(2) Uani 0.50 1 d PDU A -1
C58 C 0.4332(5) 0.1321(7) 0.3919(6) 0.079(3) Uani 0.50 1 d PDU A -1
C59 C 0.4277(11) 0.1618(15) 0.3280(7) 0.079(4) Uani 0.50 1 d PDU A -1
C60 C 0.3878(5) 0.2225(9) 0.2911(7) 0.089(3) Uani 0.50 1 d PDU A -1
C61 C 0.3524(5) 0.2551(9) 0.3292(8) 0.102(3) Uani 0.50 1 d PDU A -1
C62 C 0.3002(5) 0.2683(11) 0.2953(6) 0.082(3) Uani 0.50 1 d PDU A -1
C63 C 0.2797(5) 0.2451(7) 0.2285(6) 0.062(2) Uani 0.50 1 d PDU A -1
C64 C 0.2247(5) 0.2144(7) 0.2187(5) 0.053(2) Uani 0.50 1 d PDU A -1
C65 C 0.1974(4) 0.2152(6) 0.2779(5) 0.060(2) Uani 0.50 1 d PDU A -1
C66 C 0.1575(5) 0.1493(8) 0.2858(6) 0.067(3) Uani 0.50 1 d PDU A -1
C67 C 0.1610(7) 0.1235(9) 0.3604(7) 0.080(3) Uani 0.50 1 d PDU A -1
C68 C 0.1513(5) 0.0396(7) 0.3821(6) 0.089(3) Uani 0.50 1 d PDU A -1
C69 C 0.1774(4) 0.0107(11) 0.4416(5) 0.087(3) Uani 0.50 1 d PDU A -1
C70 C 0.2199(6) 0.0612(8) 0.4758(8) 0.093(3) Uani 0.50 1 d PDU A -1
C71 C 0.2568(4) 0.0058(9) 0.5084(5) 0.109(3) Uani 0.50 1 d PDU A -1
C72 C 0.3059(4) 0.0356(8) 0.5198(5) 0.086(3) Uani 0.50 1 d PDU A -1
C73 C 0.3200(5) 0.1198(8) 0.4984(7) 0.082(3) Uani 0.50 1 d PDU A -1
C74 C 0.3741(5) 0.1186(8) 0.4826(7) 0.079(3) Uani 0.50 1 d PDU A -1
C75 C 0.3923(7) 0.1724(8) 0.4341(7) 0.085(4) Uani 0.50 1 d PDU A -1
C76 C 0.3556(6) 0.2272(14) 0.4019(9) 0.093(4) Uani 0.50 1 d PDU A -1
C77 C 0.3012(6) 0.2365(11) 0.4147(6) 0.087(3) Uani 0.50 1 d PDU A -1
C78 C 0.2708(4) 0.2616(7) 0.3558(6) 0.080(3) Uani 0.50 1 d PDU A -1
C79 C 0.2200(5) 0.2365(9) 0.3469(6) 0.070(3) Uani 0.50 1 d PDU A -1
C80 C 0.1983(5) 0.1830(9) 0.3956(6) 0.079(3) Uani 0.50 1 d PDU A -1
C81 C 0.2278(5) 0.1497(6) 0.4541(4) 0.076(3) Uani 0.50 1 d PDU A -1
C82 C 0.2839(6) 0.1795(7) 0.4650(6) 0.088(3) Uani 0.50 1 d PDU A -1
Gd1 Gd 0.33496(16) -0.0921(3) 0.25662(18) 0.0780(12) Uani 0.21 1 d P B -3
Gd2 Gd 0.33809(12) -0.1058(3) 0.27799(14) 0.0347(5) Uani 0.19 1 d P C -2
Gd3 Gd 0.3579(2) -0.0796(4) 0.2938(2) 0.0533(11) Uani 0.07 1 d P D -4
Gd4 Gd 0.3737(3) -0.0189(6) 0.3189(4) 0.058(2) Uiso 0.03 1 d P E -5
Ni1 Ni 0.48062(2) 0.0000 0.08080(3) 0.01718(16) Uani 1 2 d S . 5
N1 N 0.42325(13) 0.0000 0.00794(19) 0.0189(7) Uani 1 2 d S . 5
N2 N 0.47938(9) 0.12971(18) 0.08216(13) 0.0203(5) Uani 1 1 d . . 5
N3 N 0.53514(14) 0.0000 0.15747(19) 0.0207(7) Uani 1 2 d S . 5
C83 C 0.35504(11) 0.0449(2) -0.07154(16) 0.0218(6) Uani 1 1 d . . 5
C84 C 0.39746(11) 0.0717(2) -0.02266(15) 0.0206(6) Uani 1 1 d . . 5
C85 C 0.40918(11) 0.1584(2) -0.00748(16) 0.0213(6) Uani 1 1 d . . 5
H85 H 0.3898 0.2026 -0.0330 0.026 Uiso 1 1 calc R . 5
C86 C 0.44715(11) 0.1852(2) 0.04224(16) 0.0212(6) Uani 1 1 d . . 5
C87 C 0.45677(12) 0.2765(2) 0.05992(17) 0.0239(6) Uani 1 1 d . . 5
C88 C 0.49554(12) 0.2766(2) 0.11219(17) 0.0244(7) Uani 1 1 d . . 5
C89 C 0.50931(11) 0.1853(2) 0.12515(16) 0.0214(6) Uani 1 1 d . . 5
C90 C 0.54664(11) 0.1585(2) 0.17588(16) 0.0221(6) Uani 1 1 d . . 5
H90 H 0.5661 0.2026 0.2015 0.027 Uiso 1 1 calc R . 5
C91 C 0.55745(11) 0.0717(2) 0.19165(16) 0.0220(6) Uani 1 1 d . . 5
C92 C 0.31668(12) 0.1064(2) -0.10919(17) 0.0266(7) Uani 1 1 d . . 5
H92A H 0.3004 0.0767 -0.1506 0.032 Uiso 1 1 calc R . 5
H92B H 0.3359 0.1589 -0.1237 0.032 Uiso 1 1 calc R . 5
C93 C 0.27304(14) 0.1355(3) -0.0649(2) 0.0391(9) Uani 1 1 d . . 5
H93A H 0.2541 0.0836 -0.0502 0.059 Uiso 1 1 calc R . 5
H93B H 0.2482 0.1744 -0.0914 0.059 Uiso 1 1 calc R . 5
H93C H 0.2889 0.1671 -0.0249 0.059 Uiso 1 1 calc R . 5
C94 C 0.42731(13) 0.3530(2) 0.02683(19) 0.0296(7) Uani 1 1 d . . 5
H94A H 0.4234 0.3437 -0.0231 0.036 Uiso 1 1 calc R . 5
H94B H 0.4484 0.4073 0.0359 0.036 Uiso 1 1 calc R . 5
C95 C 0.37240(15) 0.3661(3) 0.0520(2) 0.0395(9) Uani 1 1 d . . 5
H95A H 0.3517 0.3119 0.0448 0.059 Uiso 1 1 calc R . 5
H95B H 0.3542 0.4145 0.0267 0.059 Uiso 1 1 calc R . 5
H95C H 0.3761 0.3805 0.1006 0.059 Uiso 1 1 calc R . 5
C96 C 0.51890(14) 0.3533(2) 0.1524(2) 0.0322(8) Uani 1 1 d . . 5
H96A H 0.5125 0.4077 0.1253 0.039 Uiso 1 1 calc R . 5
H96B H 0.5577 0.3449 0.1602 0.039 Uiso 1 1 calc R . 5
C97 C 0.49612(16) 0.3649(3) 0.2212(2) 0.0424(10) Uani 1 1 d . . 5
H97A H 0.4580 0.3764 0.2138 0.064 Uiso 1 1 calc R . 5
H97B H 0.5136 0.4147 0.2455 0.064 Uiso 1 1 calc R . 5
H97C H 0.5021 0.3112 0.2482 0.064 Uiso 1 1 calc R . 5
C98 C 0.62133(14) 0.1070(2) 0.29860(19) 0.0326(8) Uani 1 1 d . . 5
H98A H 0.6372 0.1549 0.2730 0.039 Uiso 1 1 calc R . 5
H98B H 0.6505 0.0755 0.3250 0.039 Uiso 1 1 calc R . 5
C99 C 0.58488(15) 0.1474(3) 0.34803(19) 0.0372(9) Uani 1 1 d . . 5
H99A H 0.5560 0.1791 0.3223 0.056 Uiso 1 1 calc R . 5
H99B H 0.6051 0.1884 0.3786 0.056 Uiso 1 1 calc R . 5
H99C H 0.5702 0.1005 0.3749 0.056 Uiso 1 1 calc R . 5
C100 C 0.59342(12) 0.0444(2) 0.24910(17) 0.0258(7) Uani 1 1 d . . 5
C101 C 0.2715(3) 0.5000 0.2660(4) 0.0401(17) Uiso 0.38 2 d SP F 1
H101 H 0.2346 0.5000 0.2526 0.048 Uiso 0.38 2 calc SPR F 1
C102 C 0.3067(3) 0.5000 0.2169(4) 0.0366(16) Uiso 0.38 2 d SP F 1
H102 H 0.2939 0.5000 0.1702 0.044 Uiso 0.38 2 calc SPR F 1
C103 C 0.3601(3) 0.5000 0.2351(4) 0.0360(15) Uiso 0.38 2 d SP F 1
H103 H 0.3845 0.5000 0.2012 0.043 Uiso 0.38 2 calc SPR F 1
C104 C 0.3787(4) 0.5000 0.3066(5) 0.050(2) Uiso 0.38 2 d SP F 1
H104 H 0.4156 0.5000 0.3198 0.059 Uiso 0.38 2 calc SPR F 1
C105 C 0.3425(4) 0.5000 0.3566(5) 0.047(2) Uiso 0.38 2 d SP F 1
H105 H 0.3541 0.5000 0.4038 0.057 Uiso 0.38 2 calc SPR F 1
C106 C 0.2884(3) 0.5000 0.3338(4) 0.0404(17) Uiso 0.38 2 d SP F 1
H106 H 0.2629 0.5000 0.3664 0.048 Uiso 0.38 2 calc SPR F 1
C107 C 0.3157(14) 0.520(3) 0.2848(18) 0.053(10) Uiso 0.12 1 d P G -2
H107 H 0.3167 0.5838 0.2718 0.064 Uiso 0.12 1 calc PR G -2
Cl1 Cl 0.2518(3) 0.5106(8) 0.2975(3) 0.0382(18) Uiso 0.12 1 d P G -2
Cl2 Cl 0.3313(4) 0.4709(6) 0.2065(5) 0.052(2) Uiso 0.12 1 d P G -2
Cl3 Cl 0.3597(4) 0.5203(7) 0.3495(5) 0.054(3) Uiso 0.12 1 d P G -2
C108 C 0.0018(12) 0.0949(13) 0.4878(11) 0.039(5) Uiso 0.18 1 d P H -3
H108 H 0.0023 0.0290 0.4869 0.047 Uiso 0.18 1 calc PR H -3
Cl4 Cl 0.0537(6) 0.1254(10) 0.5377(9) 0.104(4) Uiso 0.18 1 d P H -3
Cl5 Cl -0.0625(4) 0.1266(6) 0.5156(5) 0.068(2) Uiso 0.18 1 d P H -3
Cl6 Cl -0.0033(4) 0.1289(6) 0.4036(4) 0.0648(18) Uiso 0.18 1 d P H -3
C109 C 0.0323(4) 0.1255(7) 0.5718(5) 0.030(2) Uiso 0.32 1 d PG I -4
H109 H 0.0506 0.1185 0.6157 0.036 Uiso 0.32 1 calc PR I -4
C110 C 0.0601(4) 0.1232(8) 0.5141(7) 0.033(3) Uiso 0.32 1 d PG I -4
H110 H 0.0974 0.1147 0.5185 0.039 Uiso 0.32 1 calc PR I -4
C111 C 0.0334(6) 0.1335(11) 0.4500(6) 0.062(5) Uiso 0.32 1 d PG I -4
H111 H 0.0524 0.1320 0.4106 0.074 Uiso 0.32 1 calc PR I -4
C112 C -0.0211(6) 0.1460(11) 0.4436(6) 0.093(7) Uiso 0.32 1 d PG I -4
H112 H -0.0393 0.1531 0.3997 0.112 Uiso 0.32 1 calc PR I -4
C113 C -0.0489(4) 0.1483(11) 0.5013(8) 0.109(11) Uiso 0.32 1 d PG I -4
H113 H -0.0861 0.1568 0.4969 0.131 Uiso 0.32 1 calc PR I -4
C114 C -0.0222(4) 0.1380(10) 0.5654(7) 0.060(5) Uiso 0.32 1 d PG I -4
H114 H -0.0412 0.1395 0.6048 0.071 Uiso 0.32 1 calc PR I -4
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'
Cl Cl 0.1484 0.1585 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 125.3(10) . .
C2 C1 C9 121.2(10) . .
C6 C1 C9 106.5(9) . .
C12 C2 C1 114.7(8) . .
C12 C2 C3 114.4(7) . .
C1 C2 C3 118.7(10) . .
C2 C3 C4 114.9(9) . .
C2 C3 C15 124.1(9) . .
C4 C3 C15 107.2(9) . .
C5 C4 C3 127.3(11) . .
C5 C4 C17 117.3(10) . .
C3 C4 C17 107.0(8) . .
C20 C5 C4 117.7(8) . .
C20 C5 C6 117.5(9) . .
C4 C5 C6 118.2(12) . .
C5 C6 C7 126.3(12) . .
C5 C6 C1 115.4(11) . .
C7 C6 C1 106.4(9) . .
C8 C7 C22 131.6(14) . .
C8 C7 C6 108.3(10) . .
C22 C7 C6 111.1(14) . .
C9 C8 C7 111.0(12) . .
C9 C8 C25 121.9(13) . .
C7 C8 C25 116.7(13) . .
C8 C9 C10 119.6(12) . .
C8 C9 C1 107.7(10) . .
C10 C9 C1 123.6(10) . .
C27 C10 C11 120.1(11) . .
C27 C10 C9 118.8(10) . .
C11 C10 C9 113.3(9) . .
C10 C11 C30 120.8(10) . .
C10 C11 C12 122.0(8) . .
C30 C11 C12 107.3(7) . .
C2 C12 C11 124.9(7) . .
C2 C12 C13 123.2(7) . .
C11 C12 C13 102.7(7) . .
C14 C13 C31 115.9(10) . .
C14 C13 C12 123.0(9) . .
C31 C13 C12 110.5(7) . .
C34 C14 C13 120.2(12) . .
C34 C14 C15 115.1(12) . .
C13 C14 C15 114.7(10) . .
C16 C15 C14 123.9(12) . .
C16 C15 C3 106.1(9) . .
C14 C15 C3 120.3(10) . .
C15 C16 C17 113.7(10) . .
C15 C16 C36 119.1(9) . .
C17 C16 C36 120.5(8) . .
C16 C17 C18 123.1(9) . .
C16 C17 C4 105.8(8) . .
C18 C17 C4 123.6(9) . .
C19 C18 C38 121.5(11) . .
C19 C18 C17 116.7(11) . .
C38 C18 C17 115.8(10) . .
C18 C19 C41 122.0(12) . .
C18 C19 C20 118.1(11) . .
C41 C19 C20 108.2(9) . .
C5 C20 C19 126.1(7) . .
C5 C20 C21 121.8(9) . .
C19 C20 C21 102.6(9) . .
C22 C21 C42 121.8(9) . .
C22 C21 C20 117.9(9) . .
C42 C21 C20 110.5(9) . .
C23 C22 C21 119.1(10) . .
C23 C22 C7 108.0(12) . .
C21 C22 C7 124.6(11) . .
C22 C23 C44 117.3(10) . .
C22 C23 C24 124.3(12) . .
C44 C23 C24 109.3(10) . .
C25 C24 C46 116.1(13) . .
C25 C24 C23 124.6(12) . .
C46 C24 C23 109.5(10) . .
C26 C25 C24 120.6(13) . .
C26 C25 C8 118.1(11) . .
C24 C25 C8 113.9(11) . .
C25 C26 C48 119.1(13) . .
C25 C26 C27 119.3(12) . .
C48 C26 C27 113.5(12) . .
C10 C27 C28 118.9(12) . .
C10 C27 C26 122.3(12) . .
C28 C27 C26 110.6(11) . .
C49 C28 C29 128.7(13) . .
C49 C28 C27 98.8(11) . .
C29 C28 C27 122.6(11) . .
C52 C29 C28 113.4(12) . .
C52 C29 C30 122.7(11) . .
C28 C29 C30 116.2(10) . .
C29 C30 C11 121.1(10) . .
C29 C30 C31 120.2(9) . .
C11 C30 C31 111.4(8) . .
C13 C31 C32 126.7(10) . .
C13 C31 C30 108.0(7) . .
C32 C31 C30 115.7(10) . .
C53 C32 C33 114.4(10) . .
C53 C32 C31 124.7(10) . .
C33 C32 C31 115.9(11) . .
C56 C33 C32 125.2(11) . .
C56 C33 C34 108.1(9) . .
C32 C33 C34 117.6(10) . .
C14 C34 C35 121.8(11) . .
C14 C34 C33 123.3(11) . .
C35 C34 C33 107.8(9) . .
C36 C35 C57 118.2(12) . .
C36 C35 C34 123.0(10) . .
C57 C35 C34 109.5(10) . .
C37 C36 C35 119.1(11) . .
C37 C36 C16 116.4(9) . .
C35 C36 C16 116.4(9) . .
C36 C37 C59 120.1(12) . .
C36 C37 C38 122.6(11) . .
C59 C37 C38 109.1(12) . .
C18 C38 C39 116.5(11) . .
C18 C38 C37 121.5(12) . .
C39 C38 C37 114.4(11) . .
C60 C39 C40 127.5(13) . .
C60 C39 C38 98.1(11) . .
C40 C39 C38 122.7(12) . .
C63 C40 C41 117.7(11) . .
C63 C40 C39 116.7(12) . .
C41 C40 C39 118.5(11) . .
C40 C41 C42 123.0(11) . .
C40 C41 C19 117.9(12) . .
C42 C41 C19 111.1(9) . .
C41 C42 C43 120.2(10) . .
C41 C42 C21 107.6(9) . .
C43 C42 C21 123.1(11) . .
C64 C43 C42 118.0(10) . .
C64 C43 C44 123.2(11) . .
C42 C43 C44 111.1(11) . .
C43 C44 C45 116.3(10) . .
C43 C44 C23 126.9(9) . .
C45 C44 C23 105.4(8) . .
C66 C45 C44 121.2(11) . .
C66 C45 C46 119.5(11) . .
C44 C45 C46 110.7(9) . .
C47 C46 C24 122.7(14) . .
C47 C46 C45 123.1(12) . .
C24 C46 C45 105.1(10) . .
C48 C47 C46 120.8(14) . .
C48 C47 C68 113.7(10) . .
C46 C47 C68 117.7(10) . .
C47 C48 C26 120.4(14) . .
C47 C48 C49 128.4(14) . .
C26 C48 C49 96.6(12) . .
C50 C49 C28 118.0(14) . .
C50 C49 C48 116.1(11) . .
C28 C49 C48 120.5(13) . .
C49 C50 C51 115.7(13) . .
C49 C50 C69 117.4(11) . .
C51 C50 C69 115.5(11) . .
C52 C51 C50 127.4(12) . .
C52 C51 C71 123.3(11) . .
C50 C51 C71 98.3(9) . .
C29 C52 C51 116.0(12) . .
C29 C52 C53 117.1(10) . .
C51 C52 C53 120.6(10) . .
C32 C53 C54 120.8(12) . .
C32 C53 C52 119.3(10) . .
C54 C53 C52 110.6(10) . .
C55 C54 C53 118.8(10) . .
C55 C54 C72 100.8(8) . .
C53 C54 C72 129.7(10) . .
C56 C55 C54 122.0(11) . .
C56 C55 C74 115.7(11) . .
C54 C55 C74 114.3(10) . .
C55 C56 C33 118.6(11) . .
C55 C56 C57 120.6(12) . .
C33 C56 C57 108.7(10) . .
C58 C57 C35 121.8(13) . .
C58 C57 C56 123.5(12) . .
C35 C57 C56 105.8(10) . .
C59 C58 C57 120.7(16) . .
C59 C58 C75 111.3(12) . .
C57 C58 C75 118.1(11) . .
C58 C59 C37 120.1(15) . .
C58 C59 C60 132.2(16) . .
C37 C59 C60 99.8(13) . .
C61 C60 C39 117.3(14) . .
C61 C60 C59 114.6(13) . .
C39 C60 C59 118.5(13) . .
C60 C61 C62 115.6(14) . .
C60 C61 C76 117.4(13) . .
C62 C61 C76 117.0(12) . .
C63 C62 C61 130.0(13) . .
C63 C62 C78 124.7(11) . .
C61 C62 C78 97.2(9) . .
C40 C63 C62 112.4(11) . .
C40 C63 C64 120.8(9) . .
C62 C63 C64 117.9(10) . .
C65 C64 C43 117.7(11) . .
C65 C64 C63 114.7(10) . .
C43 C64 C63 120.2(9) . .
C64 C65 C66 119.0(10) . .
C64 C65 C79 126.2(10) . .
C66 C65 C79 105.9(9) . .
C45 C66 C65 122.5(11) . .
C45 C66 C67 118.4(11) . .
C65 C66 C67 107.6(10) . .
C68 C67 C80 123.9(14) . .
C68 C67 C66 123.1(12) . .
C80 C67 C66 106.6(10) . .
C69 C68 C67 118.7(16) . .
C69 C68 C47 116.7(10) . .
C67 C68 C47 118.1(9) . .
C68 C69 C70 121.1(14) . .
C68 C69 C50 125.7(12) . .
C70 C69 C50 100.7(10) . .
C71 C70 C81 127.4(13) . .
C71 C70 C69 110.1(10) . .
C81 C70 C69 118.7(13) . .
C72 C71 C70 117.5(11) . .
C72 C71 C51 118.8(10) . .
C70 C71 C51 114.7(9) . .
C71 C72 C73 121.4(10) . .
C71 C72 C54 115.9(10) . .
C73 C72 C54 113.2(8) . .
C72 C73 C82 123.6(12) . .
C72 C73 C74 109.2(9) . .
C82 C73 C74 120.0(14) . .
C75 C74 C73 122.2(14) . .
C75 C74 C55 126.4(13) . .
C73 C74 C55 102.3(10) . .
C76 C75 C74 115.5(17) . .
C76 C75 C58 117.5(12) . .
C74 C75 C58 115.6(11) . .
C75 C76 C77 127.4(17) . .
C75 C76 C61 126.8(15) . .
C77 C76 C61 99.8(11) . .
C78 C77 C82 124.8(13) . .
C78 C77 C76 110.6(10) . .
C82 C77 C76 115.2(14) . .
C79 C78 C77 119.2(10) . .
C79 C78 C62 117.7(10) . .
C77 C78 C62 114.5(8) . .
C78 C79 C80 120.2(10) . .
C78 C79 C65 118.6(11) . .
C80 C79 C65 111.2(8) . .
C79 C80 C81 123.6(12) . .
C79 C80 C67 108.2(9) . .
C81 C80 C67 116.6(13) . .
C80 C81 C70 120.1(13) . .
C80 C81 C82 116.1(10) . .
C70 C81 C82 113.6(10) . .
C73 C82 C77 119.6(16) . .
C73 C82 C81 116.4(11) . .
C77 C82 C81 115.8(10) . .
N1 Ni1 N3 176.82(15) . .
N1 Ni1 N2 89.90(7) . 6
N3 Ni1 N2 90.03(7) . 6
N1 Ni1 N2 89.90(7) . .
N3 Ni1 N2 90.03(7) . .
N2 Ni1 N2 177.50(15) 6 .
C84 N1 C84 104.0(3) 6 .
C84 N1 Ni1 127.98(17) 6 .
C84 N1 Ni1 127.98(17) . .
C86 N2 C89 104.2(3) . .
C86 N2 Ni1 127.9(2) . .
C89 N2 Ni1 127.8(2) . .
C91 N3 C91 104.6(4) . 6
C91 N3 Ni1 127.66(18) . .
C91 N3 Ni1 127.66(18) 6 .
C83 C83 C84 106.40(18) 6 .
C83 C83 C92 128.55(18) 6 .
C84 C83 C92 124.9(3) . .
C85 C84 N1 125.0(3) . .
C85 C84 C83 123.4(3) . .
N1 C84 C83 111.6(3) . .
C86 C85 C84 124.2(3) . .
C86 C85 H85 117.9 . .
C84 C85 H85 117.9 . .
N2 C86 C85 124.9(3) . .
N2 C86 C87 111.7(3) . .
C85 C86 C87 123.3(3) . .
C88 C87 C86 106.2(3) . .
C88 C87 C94 128.9(3) . .
C86 C87 C94 124.8(3) . .
C87 C88 C89 106.3(3) . .
C87 C88 C96 128.8(3) . .
C89 C88 C96 124.9(3) . .
N2 C89 C90 125.0(3) . .
N2 C89 C88 111.5(3) . .
C90 C89 C88 123.5(3) . .
C91 C90 C89 123.9(3) . .
C91 C90 H90 118.1 . .
C89 C90 H90 118.1 . .
N3 C91 C90 125.6(3) . .
N3 C91 C100 111.1(3) . .
C90 C91 C100 123.3(3) . .
C83 C92 C93 111.6(3) . .
C83 C92 H92A 109.3 . .
C93 C92 H92A 109.3 . .
C83 C92 H92B 109.3 . .
C93 C92 H92B 109.3 . .
H92A C92 H92B 108.0 . .
C87 C94 C95 113.1(3) . .
C87 C94 H94A 109.0 . .
C95 C94 H94A 109.0 . .
C87 C94 H94B 109.0 . .
C95 C94 H94B 109.0 . .
H94A C94 H94B 107.8 . .
C88 C96 C97 113.3(3) . .
C88 C96 H96A 108.9 . .
C97 C96 H96A 108.9 . .
C88 C96 H96B 108.9 . .
C97 C96 H96B 108.9 . .
H96A C96 H96B 107.7 . .
C100 C98 C99 113.1(3) . .
C100 C98 H98A 109.0 . .
C99 C98 H98A 109.0 . .
C100 C98 H98B 109.0 . .
C99 C98 H98B 109.0 . .
H98A C98 H98B 107.8 . .
C100 C100 C91 106.58(19) 6 .
C100 C100 C98 129.47(19) 6 .
C91 C100 C98 123.9(3) . .
C106 C101 C102 121.4(8) . .
C106 C101 H101 119.3 . .
C102 C101 H101 119.3 . .
C103 C102 C101 120.3(7) . .
C103 C102 H102 119.8 . .
C101 C102 H102 119.8 . .
C102 C103 C104 119.0(7) . .
C102 C103 H103 120.5 . .
C104 C103 H103 120.5 . .
C105 C104 C103 120.5(8) . .
C105 C104 H104 119.8 . .
C103 C104 H104 119.8 . .
C104 C105 C106 117.0(9) . .
C104 C105 H105 121.5 . .
C106 C105 H105 121.5 . .
C101 C106 C105 121.8(8) . .
C101 C106 H106 119.1 . .
C105 C106 H106 119.1 . .
Cl3 C107 Cl1 120(2) . .
Cl3 C107 Cl2 119(2) . .
Cl1 C107 Cl2 113(2) . .
Cl3 C107 H107 99.8 . .
Cl1 C107 H107 99.8 . .
Cl2 C107 H107 99.8 . .
Cl4 C108 Cl6 118.6(16) . .
Cl4 C108 Cl5 115.9(13) . .
Cl6 C108 Cl5 102.4(14) . .
Cl4 C108 H108 106.4 . .
Cl6 C108 H108 106.4 . .
Cl5 C108 H108 106.4 . .
C110 C109 C114 120.0 . .
C110 C109 H109 120.0 . .
C114 C109 H109 120.0 . .
C111 C110 C109 120.0 . .
C111 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 H111 120.0 . .
C112 C111 H111 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C112 C113 C114 120.0 . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
C113 C114 C109 120.0 . .
C113 C114 H114 120.0 . .
C109 C114 H114 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.446(10) .
C1 C6 1.491(18) .
C1 C9 1.502(12) .
C2 C12 1.349(11) .
C2 C3 1.448(10) .
C3 C4 1.469(17) .
C3 C15 1.492(12) .
C4 C5 1.430(10) .
C4 C17 1.503(11) .
C5 C20 1.325(12) .
C5 C6 1.443(10) .
C6 C7 1.485(12) .
C7 C8 1.422(11) .
C7 C22 1.457(12) .
C8 C9 1.414(11) .
C8 C25 1.465(18) .
C9 C10 1.444(11) .
C10 C27 1.396(12) .
C10 C11 1.404(10) .
C11 C30 1.440(10) .
C11 C12 1.534(10) .
C12 C13 1.540(9) .
C13 C14 1.397(11) .
C13 C31 1.411(10) .
C14 C34 1.387(12) .
C14 C15 1.454(12) .
C15 C16 1.404(10) .
C16 C17 1.404(10) .
C16 C36 1.462(14) .
C17 C18 1.436(12) .
C18 C19 1.378(11) .
C18 C38 1.404(12) .
C19 C41 1.452(11) .
C19 C20 1.522(10) .
C20 C21 1.523(10) .
C21 C22 1.396(10) .
C21 C42 1.447(10) .
C22 C23 1.386(11) .
C23 C44 1.462(13) .
C23 C24 1.473(13) .
C24 C25 1.413(10) .
C24 C46 1.419(13) .
C25 C26 1.409(11) .
C26 C48 1.415(13) .
C26 C27 1.466(13) .
C27 C28 1.452(13) .
C28 C49 1.418(13) .
C28 C29 1.427(12) .
C29 C52 1.419(12) .
C29 C30 1.429(11) .
C30 C31 1.440(15) .
C31 C32 1.422(10) .
C32 C53 1.405(12) .
C32 C33 1.412(11) .
C33 C56 1.394(13) .
C33 C34 1.454(12) .
C34 C35 1.443(13) .
C35 C36 1.392(10) .
C35 C57 1.413(12) .
C36 C37 1.386(11) .
C37 C59 1.419(13) .
C37 C38 1.451(13) .
C38 C39 1.441(13) .
C39 C60 1.410(13) .
C39 C40 1.432(12) .
C40 C63 1.403(11) .
C40 C41 1.408(12) .
C41 C42 1.417(18) .
C42 C43 1.427(11) .
C43 C64 1.426(11) .
C43 C44 1.428(11) .
C44 C45 1.437(13) .
C45 C66 1.344(13) .
C45 C46 1.516(15) .
C46 C47 1.362(10) .
C47 C48 1.339(12) .
C47 C68 1.532(16) .
C48 C49 1.508(14) .
C49 C50 1.321(13) .
C50 C51 1.442(12) .
C50 C69 1.504(15) .
C51 C52 1.433(12) .
C51 C71 1.471(13) .
C52 C53 1.441(16) .
C53 C54 1.439(11) .
C54 C55 1.408(11) .
C54 C72 1.473(12) .
C55 C56 1.314(12) .
C55 C74 1.513(14) .
C56 C57 1.509(14) .
C57 C58 1.347(11) .
C58 C59 1.333(12) .
C58 C75 1.516(17) .
C59 C60 1.509(15) .
C60 C61 1.316(13) .
C61 C62 1.446(12) .
C61 C76 1.490(15) .
C62 C63 1.416(12) .
C62 C78 1.464(12) .
C63 C64 1.468(15) .
C64 C65 1.408(11) .
C65 C66 1.442(12) .
C65 C79 1.465(11) .
C66 C67 1.516(14) .
C67 C68 1.373(12) .
C67 C80 1.442(14) .
C68 C69 1.367(12) .
C69 C70 1.442(14) .
C70 C71 1.376(13) .
C70 C81 1.429(12) .
C71 C72 1.326(12) .
C72 C73 1.402(13) .
C73 C82 1.411(12) .
C73 C74 1.433(14) .
C74 C75 1.367(13) .
C75 C76 1.364(13) .
C76 C77 1.431(14) .
C77 C78 1.391(13) .
C77 C82 1.413(13) .
C78 C79 1.341(12) .
C79 C80 1.406(13) .
C80 C81 1.414(12) .
C81 C82 1.49(2) .
Ni1 N1 1.954(4) .
Ni1 N3 1.958(4) .
Ni1 N2 1.970(3) 6
Ni1 N2 1.970(3) .
N1 C84 1.381(4) 6
N1 C84 1.381(4) .
N2 C86 1.373(4) .
N2 C89 1.377(4) .
N3 C91 1.375(4) .
N3 C91 1.375(4) 6
C83 C83 1.364(7) 6
C83 C84 1.439(4) .
C83 C92 1.497(4) .
C84 C85 1.377(5) .
C85 C86 1.374(4) .
C85 H85 0.9500 .
C86 C87 1.445(4) .
C87 C88 1.361(5) .
C87 C94 1.500(5) .
C88 C89 1.446(4) .
C88 C96 1.501(5) .
C89 C90 1.377(4) .
C90 C91 1.377(5) .
C90 H90 0.9500 .
C91 C100 1.452(4) .
C92 C93 1.533(5) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C95 1.532(5) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.530(6) .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C100 1.496(5) .
C98 C99 1.529(6) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 C100 1.348(7) 6
C101 C106 1.368(11) .
C101 C102 1.373(12) .
C101 H101 0.9500 .
C102 C103 1.371(11) .
C102 H102 0.9500 .
C103 C104 1.448(11) .
C103 H103 0.9500 .
C104 C105 1.405(14) .
C104 H104 0.9500 .
C105 C106 1.407(13) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 Cl3 1.62(4) .
C107 Cl1 1.67(4) .
C107 Cl2 1.79(4) .
C107 H107 1.0000 .
C108 Cl4 1.64(3) .
C108 Cl6 1.73(2) .
C108 Cl5 1.83(3) .
C108 H108 1.0000 .
C109 C110 1.3900 .
C109 C114 1.3900 .
C109 H109 0.9500 .
C110 C111 1.3900 .
C110 H110 0.9500 .
C111 C112 1.3900 .
C111 H111 0.9500 .
C112 C113 1.3900 .
C112 H112 0.9500 .
C113 C114 1.3900 .
C113 H113 0.9500 .
C114 H114 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C12 143.6(11) . .
C9 C1 C2 C12 -3.2(15) . .
C6 C1 C2 C3 3.2(17) . .
C9 C1 C2 C3 -143.6(11) . .
C12 C2 C3 C4 -140.3(10) . .
C1 C2 C3 C4 0.2(15) . .
C12 C2 C3 C15 -5.2(16) . .
C1 C2 C3 C15 135.2(11) . .
C2 C3 C4 C5 -1.4(18) . .
C15 C3 C4 C5 -143.6(14) . .
C2 C3 C4 C17 145.5(10) . .
C15 C3 C4 C17 3.2(12) . .
C3 C4 C5 C20 150.2(13) . .
C17 C4 C5 C20 6(2) . .
C3 C4 C5 C6 -1(2) . .
C17 C4 C5 C6 -144.7(14) . .
C20 C5 C6 C7 -10(2) . .
C4 C5 C6 C7 141.2(14) . .
C20 C5 C6 C1 -147.2(14) . .
C4 C5 C6 C1 4(2) . .
C2 C1 C6 C5 -5.3(17) . .
C9 C1 C6 C5 145.5(12) . .
C2 C1 C6 C7 -150.6(11) . .
C9 C1 C6 C7 0.2(11) . .
C5 C6 C7 C8 -141.9(14) . .
C1 C6 C7 C8 -1.5(13) . .
C5 C6 C7 C22 9.5(19) . .
C1 C6 C7 C22 149.9(10) . .
C22 C7 C8 C9 -140.9(13) . .
C6 C7 C8 C9 2.4(14) . .
C22 C7 C8 C25 4.7(19) . .
C6 C7 C8 C25 148.1(10) . .
C7 C8 C9 C10 145.7(10) . .
C25 C8 C9 C10 2.1(17) . .
C7 C8 C9 C1 -2.3(13) . .
C25 C8 C9 C1 -145.9(11) . .
C2 C1 C9 C8 153.5(11) . .
C6 C1 C9 C8 1.2(12) . .
C2 C1 C9 C10 7.0(17) . .
C6 C1 C9 C10 -145.2(11) . .
C8 C9 C10 C27 0.1(16) . .
C1 C9 C10 C27 142.8(13) . .
C8 C9 C10 C11 -149.3(11) . .
C1 C9 C10 C11 -6.6(15) . .
C27 C10 C11 C30 -4.5(16) . .
C9 C10 C11 C30 144.5(10) . .
C27 C10 C11 C12 -145.8(12) . .
C9 C10 C11 C12 3.2(14) . .
C1 C2 C12 C11 -0.1(15) . .
C3 C2 C12 C11 142.0(10) . .
C1 C2 C12 C13 -141.2(9) . .
C3 C2 C12 C13 0.9(14) . .
C10 C11 C12 C2 0.0(16) . .
C30 C11 C12 C2 -145.7(10) . .
C10 C11 C12 C13 147.5(10) . .
C30 C11 C12 C13 1.7(10) . .
C2 C12 C13 C14 3.2(17) . .
C11 C12 C13 C14 -145.0(14) . .
C2 C12 C13 C31 146.2(10) . .
C11 C12 C13 C31 -2.0(10) . .
C31 C13 C14 C34 0(2) . .
C12 C13 C14 C34 141.3(13) . .
C31 C13 C14 C15 -143.8(14) . .
C12 C13 C14 C15 -3(2) . .
C34 C14 C15 C16 -6(2) . .
C13 C14 C15 C16 139.8(13) . .
C34 C14 C15 C3 -147.3(12) . .
C13 C14 C15 C3 -2(2) . .
C2 C3 C15 C16 -141.5(11) . .
C4 C3 C15 C16 -3.6(12) . .
C2 C3 C15 C14 6(2) . .
C4 C3 C15 C14 143.8(14) . .
C14 C15 C16 C17 -143.2(14) . .
C3 C15 C16 C17 2.7(12) . .
C14 C15 C16 C36 8.4(18) . .
C3 C15 C16 C36 154.3(8) . .
C15 C16 C17 C18 149.8(10) . .
C36 C16 C17 C18 -1.3(13) . .
C15 C16 C17 C4 -0.7(11) . .
C36 C16 C17 C4 -151.8(9) . .
C5 C4 C17 C16 149.1(12) . .
C3 C4 C17 C16 -1.6(11) . .
C5 C4 C17 C18 -1.3(16) . .
C3 C4 C17 C18 -151.9(11) . .
C16 C17 C18 C19 -149.8(10) . .
C4 C17 C18 C19 -4.5(15) . .
C16 C17 C18 C38 3.6(16) . .
C4 C17 C18 C38 148.9(12) . .
C38 C18 C19 C41 -8(2) . .
C17 C18 C19 C41 143.8(12) . .
C38 C18 C19 C20 -146.8(11) . .
C17 C18 C19 C20 5.0(18) . .
C4 C5 C20 C19 -6.0(16) . .
C6 C5 C20 C19 145.2(14) . .
C4 C5 C20 C21 -146.3(12) . .
C6 C5 C20 C21 4.9(19) . .
C18 C19 C20 C5 0.1(13) . .
C41 C19 C20 C5 -143.9(15) . .
C18 C19 C20 C21 146.3(11) . .
C41 C19 C20 C21 2.3(13) . .
C5 C20 C21 C22 -1.0(14) . .
C19 C20 C21 C22 -149.1(10) . .
C5 C20 C21 C42 145.5(12) . .
C19 C20 C21 C42 -2.5(10) . .
C42 C21 C22 C23 3.2(14) . .
C20 C21 C22 C23 145.8(8) . .
C42 C21 C22 C7 -141.4(9) . .
C20 C21 C22 C7 1.2(14) . .
C8 C7 C22 C23 -10.2(17) . .
C6 C7 C22 C23 -152.8(10) . .
C8 C7 C22 C21 137.6(14) . .
C6 C7 C22 C21 -5.0(16) . .
C21 C22 C23 C44 0.4(12) . .
C7 C22 C23 C44 150.2(8) . .
C21 C22 C23 C24 -143.0(11) . .
C7 C22 C23 C24 6.8(13) . .
C22 C23 C24 C25 1.0(17) . .
C44 C23 C24 C25 -144.9(11) . .
C22 C23 C24 C46 145.3(10) . .
C44 C23 C24 C46 -0.5(10) . .
C46 C24 C25 C26 -0.1(16) . .
C23 C24 C25 C26 142.2(13) . .
C46 C24 C25 C8 -149.4(10) . .
C23 C24 C25 C8 -7.1(16) . .
C9 C8 C25 C26 -4.1(17) . .
C7 C8 C25 C26 -145.8(12) . .
C9 C8 C25 C24 146.1(12) . .
C7 C8 C25 C24 4.4(15) . .
C24 C25 C26 C48 2(2) . .
C8 C25 C26 C48 150.1(14) . .
C24 C25 C26 C27 -144.3(14) . .
C8 C25 C26 C27 3.7(19) . .
C11 C10 C27 C28 1.3(19) . .
C9 C10 C27 C28 -146.0(12) . .
C11 C10 C27 C26 146.9(14) . .
C9 C10 C27 C26 0(2) . .
C25 C26 C27 C10 -2(2) . .
C48 C26 C27 C10 -149.8(15) . .
C25 C26 C27 C28 146.5(13) . .
C48 C26 C27 C28 -2(2) . .
C10 C27 C28 C49 151.6(13) . .
C26 C27 C28 C49 2.3(16) . .
C10 C27 C28 C29 4(2) . .
C26 C27 C28 C29 -145.8(13) . .
C49 C28 C29 C52 7.5(18) . .
C27 C28 C29 C52 145.5(13) . .
C49 C28 C29 C30 -142.9(13) . .
C27 C28 C29 C30 -4.9(18) . .
C52 C29 C30 C11 -145.7(12) . .
C28 C29 C30 C11 1.6(15) . .
C52 C29 C30 C31 1.9(16) . .
C28 C29 C30 C31 149.2(11) . .
C10 C11 C30 C29 3.0(16) . .
C12 C11 C30 C29 149.3(9) . .
C10 C11 C30 C31 -147.2(10) . .
C12 C11 C30 C31 -1.0(13) . .
C14 C13 C31 C32 3.2(19) . .
C12 C13 C31 C32 -142.7(12) . .
C14 C13 C31 C30 147.4(13) . .
C12 C13 C31 C30 1.5(12) . .
C29 C30 C31 C13 -150.8(10) . .
C11 C30 C31 C13 -0.3(13) . .
C29 C30 C31 C32 -2.2(16) . .
C11 C30 C31 C32 148.3(11) . .
C13 C31 C32 C53 146.1(12) . .
C30 C31 C32 C53 4.2(18) . .
C13 C31 C32 C33 -7.4(18) . .
C30 C31 C32 C33 -149.2(10) . .
C53 C32 C33 C56 -5.3(15) . .
C31 C32 C33 C56 150.9(10) . .
C53 C32 C33 C34 -148.2(11) . .
C31 C32 C33 C34 8.0(15) . .
C13 C14 C34 C35 -145.5(14) . .
C15 C14 C34 C35 -2(2) . .
C13 C14 C34 C33 1(2) . .
C15 C14 C34 C33 145.0(13) . .
C56 C33 C34 C14 -154.4(13) . .
C32 C33 C34 C14 -5.6(17) . .
C56 C33 C34 C35 -3.6(10) . .
C32 C33 C34 C35 145.1(9) . .
C14 C34 C35 C36 7.2(16) . .
C33 C34 C35 C36 -144.1(9) . .
C14 C34 C35 C57 153.0(13) . .
C33 C34 C35 C57 1.7(9) . .
C57 C35 C36 C37 -0.1(14) . .
C34 C35 C36 C37 142.9(11) . .
C57 C35 C36 C16 -147.6(8) . .
C34 C35 C36 C16 -4.6(12) . .
C15 C16 C36 C37 -151.3(8) . .
C17 C16 C36 C37 -1.6(12) . .
C15 C16 C36 C35 -2.8(12) . .
C17 C16 C36 C35 146.8(8) . .
C35 C36 C37 C59 0(2) . .
C16 C36 C37 C59 147.2(17) . .
C35 C36 C37 C38 -145.3(11) . .
C16 C36 C37 C38 2.3(16) . .
C19 C18 C38 C39 1.2(17) . .
C17 C18 C38 C39 -150.8(11) . .
C19 C18 C38 C37 149.1(13) . .
C17 C18 C38 C37 -2.9(17) . .
C36 C37 C38 C18 0.0(19) . .
C59 C37 C38 C18 -148.2(16) . .
C36 C37 C38 C39 148.5(12) . .
C59 C37 C38 C39 0.3(18) . .
C18 C38 C39 C60 152.5(11) . .
C37 C38 C39 C60 2.4(13) . .
C18 C38 C39 C40 7.2(17) . .
C37 C38 C39 C40 -142.9(13) . .
C60 C39 C40 C63 7(2) . .
C38 C39 C40 C63 141.3(13) . .
C60 C39 C40 C41 -143.5(14) . .
C38 C39 C40 C41 -8.8(19) . .
C63 C40 C41 C42 -1.7(19) . .
C39 C40 C41 C42 148.0(13) . .
C63 C40 C41 C19 -147.8(13) . .
C39 C40 C41 C19 2.0(18) . .
C18 C19 C41 C40 6(2) . .
C20 C19 C41 C40 148.5(12) . .
C18 C19 C41 C42 -143.7(13) . .
C20 C19 C41 C42 -1.4(15) . .
C40 C41 C42 C43 -0.3(18) . .
C19 C41 C42 C43 147.7(11) . .
C40 C41 C42 C21 -148.3(12) . .
C19 C41 C42 C21 -0.2(13) . .
C22 C21 C42 C41 146.8(10) . .
C20 C21 C42 C41 1.8(11) . .
C22 C21 C42 C43 0.0(16) . .
C20 C21 C42 C43 -145.0(11) . .
C41 C42 C43 C64 1.4(15) . .
C21 C42 C43 C64 144.2(11) . .
C41 C42 C43 C44 -149.0(10) . .
C21 C42 C43 C44 -6.1(15) . .
C64 C43 C44 C45 -0.4(14) . .
C42 C43 C44 C45 148.2(9) . .
C64 C43 C44 C23 -138.3(11) . .
C42 C43 C44 C23 10.3(14) . .
C22 C23 C44 C43 -7.8(14) . .
C24 C23 C44 C43 140.7(10) . .
C22 C23 C44 C45 -149.2(8) . .
C24 C23 C44 C45 -0.7(10) . .
C43 C44 C45 C66 3.1(14) . .
C23 C44 C45 C66 149.3(10) . .
C43 C44 C45 C46 -144.6(8) . .
C23 C44 C45 C46 1.6(9) . .
C25 C24 C46 C47 1.5(16) . .
C23 C24 C46 C47 -146.2(10) . .
C25 C24 C46 C45 149.1(11) . .
C23 C24 C46 C45 1.4(9) . .
C66 C45 C46 C47 -2.8(14) . .
C44 C45 C46 C47 145.5(9) . .
C66 C45 C46 C24 -150.2(12) . .
C44 C45 C46 C24 -1.9(9) . .
C24 C46 C47 C48 -5.2(19) . .
C45 C46 C47 C48 -147.0(14) . .
C24 C46 C47 C68 142.2(12) . .
C45 C46 C47 C68 0.4(14) . .
C46 C47 C48 C26 7(2) . .
C68 C47 C48 C26 -141.4(15) . .
C46 C47 C48 C49 136.6(16) . .
C68 C47 C48 C49 -12(2) . .
C25 C26 C48 C47 -6(3) . .
C27 C26 C48 C47 142.6(15) . .
C25 C26 C48 C49 -148.1(13) . .
C27 C26 C48 C49 0.2(18) . .
C29 C28 C49 C50 -10(2) . .
C27 C28 C49 C50 -155.5(13) . .
C29 C28 C49 C48 142.7(14) . .
C27 C28 C49 C48 -2.5(17) . .
C47 C48 C49 C50 17(2) . .
C26 C48 C49 C50 155.1(14) . .
C47 C48 C49 C28 -136.3(17) . .
C26 C48 C49 C28 1.5(18) . .
C28 C49 C50 C51 3.7(19) . .
C48 C49 C50 C51 -150.6(12) . .
C28 C49 C50 C69 145.6(12) . .
C48 C49 C50 C69 -9(2) . .
C49 C50 C51 C52 4.6(19) . .
C69 C50 C51 C52 -138.1(12) . .
C49 C50 C51 C71 148.8(12) . .
C69 C50 C51 C71 6.1(13) . .
C28 C29 C52 C51 1.1(15) . .
C30 C29 C52 C51 149.2(11) . .
C28 C29 C52 C53 -151.2(11) . .
C30 C29 C52 C53 -3.1(18) . .
C50 C51 C52 C29 -7.1(18) . .
C71 C51 C52 C29 -143.2(11) . .
C50 C51 C52 C53 144.2(13) . .
C71 C51 C52 C53 8.0(18) . .
C33 C32 C53 C54 4.8(17) . .
C31 C32 C53 C54 -149.0(12) . .
C33 C32 C53 C52 148.2(11) . .
C31 C32 C53 C52 -6(2) . .
C29 C52 C53 C32 4.7(18) . .
C51 C52 C53 C32 -146.2(12) . .
C29 C52 C53 C54 151.6(11) . .
C51 C52 C53 C54 0.6(17) . .
C32 C53 C54 C55 -0.5(17) . .
C52 C53 C54 C55 -146.9(10) . .
C32 C53 C54 C72 136.6(14) . .
C52 C53 C54 C72 -9.7(17) . .
C53 C54 C55 C56 -4.0(15) . .
C72 C54 C55 C56 -151.8(9) . .
C53 C54 C55 C74 143.3(9) . .
C72 C54 C55 C74 -4.5(11) . .
C54 C55 C56 C33 3.8(14) . .
C74 C55 C56 C33 -143.2(9) . .
C54 C55 C56 C57 142.1(10) . .
C74 C55 C56 C57 -4.9(13) . .
C32 C33 C56 C55 1.1(14) . .
C34 C33 C56 C55 146.9(9) . .
C32 C33 C56 C57 -141.7(10) . .
C34 C33 C56 C57 4.1(10) . .
C36 C35 C57 C58 0.2(15) . .
C34 C35 C57 C58 -147.5(10) . .
C36 C35 C57 C56 148.3(8) . .
C34 C35 C57 C56 0.7(9) . .
C55 C56 C57 C58 2.6(15) . .
C33 C56 C57 C58 144.5(10) . .
C55 C56 C57 C35 -144.9(9) . .
C33 C56 C57 C35 -3.0(10) . .
C35 C57 C58 C59 0(2) . .
C56 C57 C58 C59 -142.2(18) . .
C35 C57 C58 C75 143.1(12) . .
C56 C57 C58 C75 0.6(17) . .
C57 C58 C59 C37 -1(3) . .
C75 C58 C59 C37 -146(2) . .
C57 C58 C59 C60 141(2) . .
C75 C58 C59 C60 -4(3) . .
C36 C37 C59 C58 1(3) . .
C38 C37 C59 C58 150(2) . .
C36 C37 C59 C60 -151.8(13) . .
C38 C37 C59 C60 -3(2) . .
C40 C39 C60 C61 -6(2) . .
C38 C39 C60 C61 -148.9(12) . .
C40 C39 C60 C59 138.5(18) . .
C38 C39 C60 C59 -4.4(18) . .
C58 C59 C60 C61 3(4) . .
C37 C59 C60 C61 150.2(15) . .
C58 C59 C60 C39 -143(2) . .
C37 C59 C60 C39 5(2) . .
C39 C60 C61 C62 0.1(19) . .
C59 C60 C61 C62 -145.7(16) . .
C39 C60 C61 C76 144.7(14) . .
C59 C60 C61 C76 -1(2) . .
C60 C61 C62 C63 6(2) . .
C76 C61 C62 C63 -139.1(17) . .
C60 C61 C62 C78 154.2(12) . .
C76 C61 C62 C78 9.5(18) . .
C41 C40 C63 C62 149.3(13) . .
C39 C40 C63 C62 -0.9(17) . .
C41 C40 C63 C64 2.6(18) . .
C39 C40 C63 C64 -147.6(11) . .
C61 C62 C63 C40 -5(2) . .
C78 C62 C63 C40 -146.1(14) . .
C61 C62 C63 C64 142.7(14) . .
C78 C62 C63 C64 2(2) . .
C42 C43 C64 C65 -148.8(10) . .
C44 C43 C64 C65 -2.3(15) . .
C42 C43 C64 C63 -0.4(15) . .
C44 C43 C64 C63 146.1(10) . .
C40 C63 C64 C65 147.7(11) . .
C62 C63 C64 C65 2.7(15) . .
C40 C63 C64 C43 -1.6(16) . .
C62 C63 C64 C43 -146.6(11) . .
C43 C64 C65 C66 2.4(14) . .
C63 C64 C65 C66 -147.7(10) . .
C43 C64 C65 C79 144.8(12) . .
C63 C64 C65 C79 -5.3(15) . .
C44 C45 C66 C65 -3.1(17) . .
C46 C45 C66 C65 141.9(10) . .
C44 C45 C66 C67 -141.8(12) . .
C46 C45 C66 C67 3.2(18) . .
C64 C65 C66 C45 0.2(16) . .
C79 C65 C66 C45 -149.0(12) . .
C64 C65 C66 C67 142.7(11) . .
C79 C65 C66 C67 -6.6(13) . .
C45 C66 C67 C68 -1(2) . .
C65 C66 C67 C68 -145.6(14) . .
C45 C66 C67 C80 151.4(11) . .
C65 C66 C67 C80 7.1(16) . .
C80 C67 C68 C69 2(2) . .
C66 C67 C68 C69 149.8(13) . .
C80 C67 C68 C47 -149.1(13) . .
C66 C67 C68 C47 -1(2) . .
C48 C47 C68 C69 -0.3(17) . .
C46 C47 C68 C69 -149.9(10) . .
C48 C47 C68 C67 151.1(10) . .
C46 C47 C68 C67 1.4(17) . .
C67 C68 C69 C70 -9.2(19) . .
C47 C68 C69 C70 141.9(12) . .
C67 C68 C69 C50 -143.8(15) . .
C47 C68 C69 C50 7.4(18) . .
C49 C50 C69 C68 -2(2) . .
C51 C50 C69 C68 139.6(12) . .
C49 C50 C69 C70 -144.0(15) . .
C51 C50 C69 C70 -2.0(13) . .
C68 C69 C70 C71 -147.5(12) . .
C50 C69 C70 C71 -3.6(13) . .
C68 C69 C70 C81 11.9(19) . .
C50 C69 C70 C81 155.9(14) . .
C81 C70 C71 C72 -2(2) . .
C69 C70 C71 C72 154.9(11) . .
C81 C70 C71 C51 -149.0(13) . .
C69 C70 C71 C51 8.2(15) . .
C52 C51 C71 C72 -8.6(15) . .
C50 C51 C71 C72 -154.8(10) . .
C52 C51 C71 C70 137.7(13) . .
C50 C51 C71 C70 -8.5(13) . .
C70 C71 C72 C73 -0.9(17) . .
C51 C71 C72 C73 144.4(11) . .
C70 C71 C72 C54 -145.0(11) . .
C51 C71 C72 C54 0.3(13) . .
C55 C54 C72 C71 152.2(9) . .
C53 C54 C72 C71 9.6(16) . .
C55 C54 C72 C73 5.1(11) . .
C53 C54 C72 C73 -137.5(10) . .
C71 C72 C73 C82 1.2(19) . .
C54 C72 C73 C82 146.1(12) . .
C71 C72 C73 C74 -149.0(11) . .
C54 C72 C73 C74 -4.0(14) . .
C72 C73 C74 C75 149.7(13) . .
C82 C73 C74 C75 -2(2) . .
C72 C73 C74 C55 1.0(13) . .
C82 C73 C74 C55 -150.4(12) . .
C56 C55 C74 C75 5.0(17) . .
C54 C55 C74 C75 -144.5(13) . .
C56 C55 C74 C73 151.9(10) . .
C54 C55 C74 C73 2.4(13) . .
C73 C74 C75 C76 0(2) . .
C55 C74 C75 C76 140.7(15) . .
C73 C74 C75 C58 -142.9(13) . .
C55 C74 C75 C58 -2(2) . .
C59 C58 C75 C76 3(2) . .
C57 C58 C75 C76 -142.8(15) . .
C59 C58 C75 C74 145.4(17) . .
C57 C58 C75 C74 -0.7(19) . .
C74 C75 C76 C77 2(3) . .
C58 C75 C76 C77 144.4(17) . .
C74 C75 C76 C61 -144.8(17) . .
C58 C75 C76 C61 -3(3) . .
C60 C61 C76 C75 2(3) . .
C62 C61 C76 C75 145.8(19) . .
C60 C61 C76 C77 -152.4(14) . .
C62 C61 C76 C77 -8(2) . .
C75 C76 C77 C78 -150.9(19) . .
C61 C76 C77 C78 3.0(19) . .
C75 C76 C77 C82 -3(3) . .
C61 C76 C77 C82 151.3(14) . .
C82 C77 C78 C79 5(2) . .
C76 C77 C78 C79 149.9(15) . .
C82 C77 C78 C62 -141.8(15) . .
C76 C77 C78 C62 2.8(19) . .
C63 C62 C78 C79 -4(2) . .
C61 C62 C78 C79 -154.8(11) . .
C63 C62 C78 C77 143.8(14) . .
C61 C62 C78 C77 -7.2(15) . .
C77 C78 C79 C80 -2.0(19) . .
C62 C78 C79 C80 144.1(13) . .
C77 C78 C79 C65 -144.6(12) . .
C62 C78 C79 C65 1.4(17) . .
C64 C65 C79 C78 3.2(18) . .
C66 C65 C79 C78 149.6(11) . .
C64 C65 C79 C80 -142.5(11) . .
C66 C65 C79 C80 3.8(14) . .
C78 C79 C80 C81 -3(2) . .
C65 C79 C80 C81 142.4(11) . .
C78 C79 C80 C67 -144.4(14) . .
C65 C79 C80 C67 0.7(16) . .
C68 C67 C80 C79 147.7(15) . .
C66 C67 C80 C79 -4.8(17) . .
C68 C67 C80 C81 3(2) . .
C66 C67 C80 C81 -149.5(12) . .
C79 C80 C81 C70 -139.0(14) . .
C67 C80 C81 C70 -0.2(18) . .
C79 C80 C81 C82 4.1(17) . .
C67 C80 C81 C82 142.9(12) . .
C71 C70 C81 C80 148.6(14) . .
C69 C70 C81 C80 -6.9(19) . .
C71 C70 C81 C82 4.7(19) . .
C69 C70 C81 C82 -150.8(11) . .
C72 C73 C82 C77 -145.6(14) . .
C74 C73 C82 C77 1(2) . .
C72 C73 C82 C81 1.5(19) . .
C74 C73 C82 C81 148.6(12) . .
C78 C77 C82 C73 143.7(14) . .
C76 C77 C82 C73 0(2) . .
C78 C77 C82 C81 -4(2) . .
C76 C77 C82 C81 -146.9(13) . .
C80 C81 C82 C73 -149.4(12) . .
C70 C81 C82 C73 -3.9(16) . .
C80 C81 C82 C77 -1.0(16) . .
C70 C81 C82 C77 144.4(13) . .
N3 Ni1 N1 C84 -88.3(3) . 6
N2 Ni1 N1 C84 0.4(3) 6 6
N2 Ni1 N1 C84 -177.1(3) . 6
N3 Ni1 N1 C84 88.3(3) . .
N2 Ni1 N1 C84 177.1(3) 6 .
N2 Ni1 N1 C84 -0.4(3) . .
N1 Ni1 N2 C86 -0.2(3) . .
N3 Ni1 N2 C86 -177.0(3) . .
N2 Ni1 N2 C86 -86(4) 6 .
N1 Ni1 N2 C89 177.1(3) . .
N3 Ni1 N2 C89 0.3(3) . .
N2 Ni1 N2 C89 92(4) 6 .
N1 Ni1 N3 C91 -88.0(3) . .
N2 Ni1 N3 C91 -176.7(3) 6 .
N2 Ni1 N3 C91 0.8(3) . .
N1 Ni1 N3 C91 88.0(3) . 6
N2 Ni1 N3 C91 -0.8(3) 6 6
N2 Ni1 N3 C91 176.7(3) . 6
C84 N1 C84 C85 179.03(19) 6 .
Ni1 N1 C84 C85 1.7(5) . .
C84 N1 C84 C83 0.9(4) 6 .
Ni1 N1 C84 C83 -176.4(2) . .
C83 C83 C84 C85 -178.7(3) 6 .
C92 C83 C84 C85 -3.4(5) . .
C83 C83 C84 N1 -0.6(3) 6 .
C92 C83 C84 N1 174.7(3) . .
N1 C84 C85 C86 -2.5(5) . .
C83 C84 C85 C86 175.4(3) . .
C89 N2 C86 C85 -178.3(3) . .
Ni1 N2 C86 C85 -0.5(4) . .
C89 N2 C86 C87 0.1(3) . .
Ni1 N2 C86 C87 177.9(2) . .
C84 C85 C86 N2 1.8(5) . .
C84 C85 C86 C87 -176.4(3) . .
N2 C86 C87 C88 -0.4(4) . .
C85 C86 C87 C88 178.0(3) . .
N2 C86 C87 C94 -178.7(3) . .
C85 C86 C87 C94 -0.2(5) . .
C86 C87 C88 C89 0.5(4) . .
C94 C87 C88 C89 178.7(3) . .
C86 C87 C88 C96 -176.7(3) . .
C94 C87 C88 C96 1.5(6) . .
C86 N2 C89 C90 178.2(3) . .
Ni1 N2 C89 C90 0.4(4) . .
C86 N2 C89 C88 0.2(3) . .
Ni1 N2 C89 C88 -177.6(2) . .
C87 C88 C89 N2 -0.5(4) . .
C96 C88 C89 N2 176.8(3) . .
C87 C88 C89 C90 -178.5(3) . .
C96 C88 C89 C90 -1.2(5) . .
N2 C89 C90 C91 -2.4(5) . .
C88 C89 C90 C91 175.4(3) . .
C91 N3 C91 C90 -179.5(2) 6 .
Ni1 N3 C91 C90 -2.8(5) . .
C91 N3 C91 C100 -1.3(5) 6 .
Ni1 N3 C91 C100 175.3(3) . .
C89 C90 C91 N3 3.7(5) . .
C89 C90 C91 C100 -174.3(3) . .
C83 C83 C92 C93 94.7(3) 6 .
C84 C83 C92 C93 -79.6(4) . .
C88 C87 C94 C95 -100.1(4) . .
C86 C87 C94 C95 77.7(4) . .
C87 C88 C96 C97 99.6(4) . .
C89 C88 C96 C97 -77.1(4) . .
N3 C91 C100 C100 0.8(3) . 6
C90 C91 C100 C100 179.0(3) . 6
N3 C91 C100 C98 -176.2(3) . .
C90 C91 C100 C98 2.0(5) . .
C99 C98 C100 C100 -102.3(3) . 6
C99 C98 C100 C91 74.1(4) . .
C106 C101 C102 C103 0.0 . .
C101 C102 C103 C104 0.0 . .
C102 C103 C104 C105 0.000(1) . .
C103 C104 C105 C106 0.000(1) . .
C102 C101 C106 C105 0.000(1) . .
C104 C105 C106 C101 0.000(1) . .
C114 C109 C110 C111 0.0 . .
C109 C110 C111 C112 0.0 . .
C110 C111 C112 C113 0.0 . .
C111 C112 C113 C114 0.0 . .
C112 C113 C114 C109 0.0 . .
C110 C109 C114 C113 0.0 . .
