#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:51:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178585 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/96/4069612.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_4069612
loop_
_publ_author_name
'Popeney, Chris S.'
'Rheingold, Arnold L.'
'Guan, Zhibin'
_publ_section_title
;
 Nickel(II) and Palladium(II) Polymerization Catalysts Bearing a
 Fluorinated Cyclophane Ligand: Stabilization of the Reactive
 Intermediate(1)
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4452
_journal_paper_doi               10.1021/om900302r
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C84 H41 B Cl2 F28 N2 Ni O2'
_chemical_formula_weight         1782.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                103.802(4)
_cell_angle_beta                 101.778(4)
_cell_angle_gamma                100.135(4)
_cell_formula_units_Z            2
_cell_length_a                   12.010(3)
_cell_length_b                   14.126(4)
_cell_length_c                   22.928(6)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.24
_cell_volume                     3593.2(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41565
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         12613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+11.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                10778
_reflns_number_total             12613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900302r_si_002.cif
_cod_data_source_block           guan02
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3593.1(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069612
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
Ni1 Ni 0.42770(6) 0.54438(5) 0.48825(3) 0.02096(17) Uani 0.50 1 d P
Ni2 Ni 0.08841(6) 0.47495(5) -0.00240(3) 0.01989(17) Uani 0.50 1 d P
F1 F 0.89039(15) 0.64101(13) 0.57846(8) 0.0364(5) Uani 1 1 d .
F2 F 0.61390(16) 0.81851(14) 0.52065(8) 0.0399(5) Uani 1 1 d .
F3 F 0.63563(14) 0.35529(12) 0.36383(8) 0.0320(5) Uani 1 1 d .
F4 F 0.41266(16) 0.57349(12) 0.30519(9) 0.0357(5) Uani 1 1 d .
F5 F -0.01739(15) 0.73953(13) 0.16881(9) 0.0389(5) Uani 1 1 d .
F6 F 0.32502(15) 0.64064(13) 0.14114(8) 0.0337(5) Uani 1 1 d .
F7 F -0.26074(15) 0.36886(13) 0.11079(8) 0.0349(5) Uani 1 1 d .
F8 F 0.06939(15) 0.26564(13) 0.06593(9) 0.0370(5) Uani 1 1 d .
F12 F 1.10937(14) 0.74873(12) 0.68645(8) 0.0311(5) Uani 1 1 d .
F13 F 1.16981(16) 0.58286(12) 0.70041(9) 0.0382(5) Uani 1 1 d .
F14 F 1.36289(16) 0.59008(12) 0.78875(9) 0.0384(5) Uani 1 1 d .
F15 F 1.49862(16) 0.77300(13) 0.86361(8) 0.0384(5) Uani 1 1 d .
F16 F 1.44401(14) 0.94105(12) 0.84886(8) 0.0287(4) Uani 1 1 d .
F22 F 1.23009(14) 0.87522(13) 0.63454(8) 0.0320(5) Uani 1 1 d .
F23 F 1.07240(18) 0.87966(17) 0.53509(8) 0.0511(6) Uani 1 1 d .
F24 F 0.89687(18) 0.97466(16) 0.54912(9) 0.0538(6) Uani 1 1 d .
F25 F 0.88303(16) 1.06478(14) 0.66641(10) 0.0456(5) Uani 1 1 d .
F26 F 1.03472(14) 1.05866(12) 0.76516(8) 0.0307(4) Uani 1 1 d .
F32 F 1.04687(14) 0.87673(13) 0.79637(8) 0.0298(4) Uani 1 1 d .
F33 F 0.98251(15) 0.93128(14) 0.90155(8) 0.0384(5) Uani 1 1 d .
F34 F 1.12964(17) 1.07844(15) 1.00176(8) 0.0437(5) Uani 1 1 d .
F35 F 1.33967(18) 1.17487(14) 0.99097(8) 0.0409(5) Uani 1 1 d .
F36 F 1.39778(15) 1.13306(12) 0.88457(7) 0.0293(4) Uani 1 1 d .
F42 F 1.26263(13) 1.17551(11) 0.77868(7) 0.0255(4) Uani 1 1 d .
F43 F 1.42720(15) 1.31091(11) 0.76067(8) 0.0299(4) Uani 1 1 d .
F44 F 1.61688(14) 1.25664(12) 0.72621(8) 0.0294(4) Uani 1 1 d .
F45 F 1.63555(13) 1.06436(12) 0.70952(8) 0.0283(4) Uani 1 1 d .
F46 F 1.47271(13) 0.92771(11) 0.72537(8) 0.0261(4) Uani 1 1 d .
N1 N 0.5660(2) 0.5459(2) 0.47232(12) 0.0413(8) Uani 1 1 d .
N2 N 0.0165(3) 0.4995(2) 0.05774(12) 0.0431(9) Uani 1 1 d .
C1 C 0.6424(2) 0.5951(2) 0.44236(13) 0.0234(7) Uani 1 1 d .
C2 C 0.6255(2) 0.55723(19) 0.37767(13) 0.0200(6) Uani 1 1 d .
C3 C 0.7037(2) 0.6032(2) 0.34991(13) 0.0224(7) Uani 1 1 d .
H3A H 0.6937 0.5782 0.3064 0.027 Uiso 1 1 calc R
C4 C 0.7964(3) 0.6850(2) 0.38412(14) 0.0275(7) Uani 1 1 d .
C5 C 0.8089(2) 0.7200(2) 0.44746(13) 0.0266(7) Uani 1 1 d .
H5A H 0.8717 0.7757 0.4712 0.032 Uiso 1 1 calc R
C6 C 0.7339(2) 0.6774(2) 0.47756(13) 0.0215(7) Uani 1 1 d .
C7 C 0.7477(2) 0.7238(2) 0.54570(13) 0.0222(7) Uani 1 1 d .
C8 C 0.8243(2) 0.7069(2) 0.59397(13) 0.0248(7) Uani 1 1 d .
C9 C 0.8372(2) 0.7515(2) 0.65601(13) 0.0253(7) Uani 1 1 d .
H9A H 0.8907 0.7357 0.6868 0.030 Uiso 1 1 calc R
C10 C 0.7709(2) 0.8200(2) 0.67331(13) 0.0222(7) Uani 1 1 d .
C11 C 0.6959(2) 0.8424(2) 0.62680(13) 0.0252(7) Uani 1 1 d .
H11A H 0.6511 0.8901 0.6371 0.030 Uiso 1 1 calc R
C12 C 0.6866(2) 0.7948(2) 0.56525(13) 0.0258(7) Uani 1 1 d .
C13 C 0.5282(2) 0.4700(2) 0.33862(12) 0.0206(7) Uani 1 1 d .
C14 C 0.5362(2) 0.3710(2) 0.33188(13) 0.0229(7) Uani 1 1 d .
C15 C 0.4501(2) 0.2888(2) 0.29473(13) 0.0241(7) Uani 1 1 d .
H15A H 0.4614 0.2231 0.2917 0.029 Uiso 1 1 calc R
C16 C 0.3462(2) 0.3023(2) 0.26148(12) 0.0229(7) Uani 1 1 d .
C17 C 0.3354(3) 0.3994(2) 0.26555(13) 0.0255(7) Uani 1 1 d .
H17A H 0.2662 0.4110 0.2427 0.031 Uiso 1 1 calc R
C18 C 0.4259(2) 0.4800(2) 0.30309(13) 0.0234(7) Uani 1 1 d .
C19 C 0.8791(3) 0.7330(3) 0.35214(15) 0.0418(10) Uani 1 1 d .
H19A H 0.9383 0.7892 0.3828 0.063 Uiso 1 1 calc R
H19B H 0.8350 0.7577 0.3204 0.063 Uiso 1 1 calc R
H19C H 0.9178 0.6833 0.3325 0.063 Uiso 1 1 calc R
C20 C 0.7752(3) 0.8657(2) 0.74111(13) 0.0248(7) Uani 1 1 d .
H20A H 0.7149 0.9052 0.7432 0.030 Uiso 1 1 calc R
H20B H 0.8526 0.9123 0.7621 0.030 Uiso 1 1 calc R
C21 C 0.2455(3) 0.2134(2) 0.22406(13) 0.0252(7) Uani 1 1 d .
H21A H 0.2623 0.1820 0.1844 0.030 Uiso 1 1 calc R
H21B H 0.1733 0.2375 0.2141 0.030 Uiso 1 1 calc R
C22 C 0.3775(6) 0.5310(5) 0.5030(3) 0.0318(8) Uani 0.50 1 d P
C23 C 0.4581(6) 0.5859(5) 0.4688(3) 0.0318(8) Uani 0.50 1 d P
C24 C 0.4132(2) 0.64514(19) 0.44728(11) 0.0318(8) Uani 0.50 1 d P
O24 O 0.4132(2) 0.64514(19) 0.44728(11) 0.0318(3) Uani 0.50 1 d P
C25 C 0.2906(6) 0.6478(5) 0.4679(3) 0.0318(8) Uani 0.50 1 d P
C26 C 0.2844(2) 0.5559(2) 0.50474(13) 0.0446(8) Uani 0.50 1 d P
O26 O 0.2844(2) 0.5559(2) 0.50474(13) 0.0446(8) Uani 0.50 1 d P
C27 C 0.1816(5) 0.5559(4) 0.5236(3) 0.0267(15) Uani 0.50 1 d P
C28 C 0.1114(4) 0.6106(3) 0.5211(2) 0.0708(13) Uani 1 1 d .
C29 C 0.1106(6) 0.6814(5) 0.4796(3) 0.0339(17) Uani 0.50 1 d P
C30 C 0.2307(5) 0.6966(3) 0.4642(2) 0.0932(15) Uani 1 1 d .
C31 C 0.2358(5) 0.7712(5) 0.4216(3) 0.0311(16) Uani 0.50 1 d P
C32 C 0.3543(4) 0.7770(3) 0.40727(17) 0.0565(12) Uani 1 1 d .
C33 C 0.4215(6) 0.7243(4) 0.4151(3) 0.0289(15) Uani 0.50 1 d P
C34 C 0.2336(5) 0.6141(5) 0.5034(3) 0.0304(16) Uani 0.50 1 d P
C35 C 0.3525(5) 0.6938(5) 0.4475(3) 0.0294(16) Uani 0.50 1 d P
C41 C 0.0363(3) 0.5011(2) 0.12221(13) 0.0252(7) Uani 1 1 d .
C42 C -0.0130(2) 0.4165(2) 0.13754(13) 0.0223(7) Uani 1 1 d .
C43 C 0.0085(2) 0.4196(2) 0.20080(13) 0.0255(7) Uani 1 1 d .
H43A H -0.0243 0.3623 0.2120 0.031 Uiso 1 1 calc R
C44 C 0.0767(3) 0.5046(2) 0.24728(13) 0.0267(7) Uani 1 1 d .
C45 C 0.1223(2) 0.5880(2) 0.23015(13) 0.0269(7) Uani 1 1 d .
H45A H 0.1679 0.6468 0.2616 0.032 Uiso 1 1 calc R
C46 C 0.1031(2) 0.5881(2) 0.16814(13) 0.0239(7) Uani 1 1 d .
C47 C 0.1481(3) 0.6822(2) 0.15311(13) 0.0245(7) Uani 1 1 d .
C48 C 0.0874(3) 0.7566(2) 0.15496(14) 0.0271(7) Uani 1 1 d .
C49 C 0.1258(3) 0.8465(2) 0.14321(14) 0.0299(8) Uani 1 1 d .
H49A H 0.0791 0.8944 0.1446 0.036 Uiso 1 1 calc R
C50 C 0.2326(2) 0.8661(2) 0.12938(13) 0.0240(7) Uani 1 1 d .
C51 C 0.2996(3) 0.7958(2) 0.12868(13) 0.0257(7) Uani 1 1 d .
H51A H 0.3741 0.8084 0.1202 0.031 Uiso 1 1 calc R
C52 C 0.2565(3) 0.7074(2) 0.14041(13) 0.0259(7) Uani 1 1 d .
C53 C -0.0902(3) 0.3241(2) 0.08967(12) 0.0238(7) Uani 1 1 d .
C54 C -0.0480(2) 0.2511(2) 0.05498(13) 0.0259(7) Uani 1 1 d .
C55 C -0.1176(3) 0.1652(2) 0.01044(13) 0.0275(7) Uani 1 1 d .
H55A H -0.0828 0.1183 -0.0121 0.033 Uiso 1 1 calc R
C56 C -0.2383(3) 0.1481(2) -0.00114(13) 0.0251(7) Uani 1 1 d .
C57 C -0.2856(3) 0.2178(2) 0.03384(13) 0.0270(7) Uani 1 1 d .
H57A H -0.3680 0.2075 0.0275 0.032 Uiso 1 1 calc R
C58 C -0.2118(3) 0.3023(2) 0.07794(13) 0.0261(7) Uani 1 1 d .
C59 C 0.1004(3) 0.5069(3) 0.31526(14) 0.0363(9) Uani 1 1 d .
H59A H 0.0613 0.4423 0.3188 0.054 Uiso 1 1 calc R
H59B H 0.0702 0.5605 0.3379 0.054 Uiso 1 1 calc R
H59C H 0.1849 0.5194 0.3329 0.054 Uiso 1 1 calc R
C60 C 0.2736(3) 0.9613(2) 0.11224(14) 0.0294(8) Uani 1 1 d .
H60A H 0.3375 1.0077 0.1471 0.035 Uiso 1 1 calc R
H60B H 0.2081 0.9947 0.1059 0.035 Uiso 1 1 calc R
C61 C -0.3178(3) 0.0596(2) -0.05256(14) 0.0281(8) Uani 1 1 d .
H61A H -0.3969 0.0724 -0.0628 0.034 Uiso 1 1 calc R
H61B H -0.3245 -0.0008 -0.0376 0.034 Uiso 1 1 calc R
C62 C 0.0964(5) 0.4711(4) -0.0362(3) 0.0226(14) Uani 0.50 1 d P
C63 C 0.1170(5) 0.4724(4) 0.0325(3) 0.0199(13) Uani 0.50 1 d P
C64 C 0.2075(3) 0.4469(2) 0.05312(12) 0.0420(8) Uani 0.50 1 d P
O64 O 0.2075(3) 0.4469(2) 0.05312(12) 0.0420(8) Uani 0.50 1 d P
C65 C 0.2735(7) 0.4297(5) -0.0032(3) 0.0396(19) Uani 0.50 1 d P
C66 C 0.1726(3) 0.4478(2) -0.06192(13) 0.0464(8) Uani 0.50 1 d P
O66 O 0.1726(3) 0.4478(2) -0.06192(13) 0.0464(8) Uani 0.50 1 d P
C67 C 0.2247(5) 0.4280(4) -0.1128(3) 0.0320(16) Uani 0.50 1 d P
C68 C 0.3127(4) 0.4005(3) -0.11877(18) 0.0640(13) Uani 1 1 d .
C69 C 0.4041(5) 0.3885(5) -0.0640(4) 0.0388(18) Uani 0.50 1 d P
C70 C 0.3507(6) 0.4040(3) -0.0077(2) 0.087(2) Uani 1 1 d .
C71 C 0.4416(6) 0.3935(5) 0.0521(3) 0.0356(15) Uiso 0.50 1 d P
C72 C 0.3821(4) 0.4059(3) 0.10384(19) 0.0533(10) Uiso 1 1 d .
C73 C 0.2903(5) 0.4323(5) 0.1043(3) 0.0317(14) Uiso 0.50 1 d P
C74 C 0.2543(6) 0.4203(5) -0.0624(3) 0.0304(14) Uiso 0.50 1 d P
C75 C 0.2884(6) 0.4202(5) 0.0463(3) 0.0315(14) Uiso 0.50 1 d P
C111 C 1.2760(2) 0.8557(2) 0.76554(12) 0.0200(6) Uiso 1 1 d .
C112 C 1.2094(2) 0.7606(2) 0.73043(13) 0.0256(6) Uiso 1 1 d .
C113 C 1.2374(3) 0.6723(2) 0.73760(14) 0.0288(7) Uiso 1 1 d .
C114 C 1.3348(3) 0.6758(2) 0.78230(14) 0.0296(7) Uiso 1 1 d .
C115 C 1.4029(3) 0.7679(2) 0.81952(14) 0.0262(6) Uiso 1 1 d .
C116 C 1.3724(2) 0.8535(2) 0.81054(13) 0.0229(6) Uiso 1 1 d .
C121 C 1.1399(2) 0.9632(2) 0.70608(13) 0.0230(6) Uiso 1 1 d .
C122 C 1.1423(3) 0.9205(2) 0.64486(14) 0.0272(7) Uiso 1 1 d .
C123 C 1.0621(3) 0.9223(2) 0.59265(15) 0.0349(8) Uiso 1 1 d .
C124 C 0.9745(3) 0.9708(3) 0.59958(16) 0.0382(8) Uiso 1 1 d .
C125 C 0.9685(3) 1.0157(2) 0.65846(15) 0.0335(7) Uiso 1 1 d .
C126 C 1.0488(2) 1.0108(2) 0.70946(13) 0.0250(6) Uiso 1 1 d .
C131 C 1.2227(2) 1.0051(2) 0.83276(13) 0.0214(6) Uiso 1 1 d .
C132 C 1.1207(2) 0.9548(2) 0.84327(13) 0.0253(6) Uiso 1 1 d .
C133 C 1.0863(3) 0.9796(2) 0.89735(14) 0.0290(7) Uiso 1 1 d .
C134 C 1.1597(3) 1.0553(2) 0.94722(14) 0.0291(7) Uiso 1 1 d .
C135 C 1.2643(3) 1.1044(2) 0.94163(14) 0.0293(7) Uiso 1 1 d .
C136 C 1.2925(2) 1.0790(2) 0.88536(13) 0.0245(6) Uiso 1 1 d .
C141 C 1.3589(2) 1.0445(2) 0.75450(12) 0.0194(6) Uiso 1 1 d .
C142 C 1.3546(2) 1.1443(2) 0.76163(13) 0.0212(6) Uiso 1 1 d .
C143 C 1.4367(2) 1.2157(2) 0.75224(13) 0.0230(6) Uiso 1 1 d .
C144 C 1.5334(2) 1.1885(2) 0.73492(13) 0.0225(6) Uiso 1 1 d .
C145 C 1.5419(2) 1.0911(2) 0.72625(13) 0.0220(6) Uiso 1 1 d .
C146 C 1.4562(2) 1.0220(2) 0.73587(12) 0.0202(6) Uiso 1 1 d .
C160 C 0.6655(3) 1.0042(3) 0.46221(16) 0.0376(8) Uiso 1 1 d .
H16A H 0.6541 0.9812 0.4986 0.045 Uiso 1 1 calc R
H16B H 0.7352 1.0611 0.4765 0.045 Uiso 1 1 calc R
B1 B 1.2489(3) 0.9662(2) 0.76424(15) 0.0210(7) Uiso 1 1 d .
Cl1 Cl 0.69008(7) 0.90522(6) 0.40642(4) 0.0346(2) Uani 1 1 d .
Cl2 Cl 0.54238(8) 1.04492(7) 0.43178(4) 0.0470(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C22 Ni1 C23 144.5(7) . .
C22 Ni1 N1 62.3(6) . 2_666
C23 Ni1 N1 152.8(5) . 2_666
C22 Ni1 N1 157.1(6) . .
C23 Ni1 N1 57.7(5) . .
N1 Ni1 N1 95.17(13) 2_666 .
C22 Ni1 C26 27.6(6) . .
C23 Ni1 C26 117.1(5) . .
N1 Ni1 C26 89.86(15) 2_666 .
N1 Ni1 C26 174.32(16) . .
C22 Ni1 C24 114.3(6) . .
C23 Ni1 C24 30.5(5) . .
N1 Ni1 C24 176.47(14) 2_666 .
N1 Ni1 C24 88.21(14) . .
C26 Ni1 C24 86.71(14) . .
C22 Ni1 Ni1 110.4(6) . 2_666
C23 Ni1 Ni1 104.6(5) . 2_666
N1 Ni1 Ni1 48.24(10) 2_666 2_666
N1 Ni1 Ni1 46.94(11) . 2_666
C26 Ni1 Ni1 138.03(12) . 2_666
C24 Ni1 Ni1 135.14(10) . 2_666
C22 Ni1 C25 72.0(6) . .
C23 Ni1 C25 72.6(5) . .
N1 Ni1 C25 134.27(19) 2_666 .
N1 Ni1 C25 130.34(19) . .
C26 Ni1 C25 44.46(19) . .
C24 Ni1 C25 42.27(17) . .
Ni1 Ni1 C25 175.51(14) 2_666 .
C62 Ni2 C63 146.7(6) . .
C62 Ni2 N2 59.5(4) . 2_565
C63 Ni2 N2 153.5(4) . 2_565
C62 Ni2 N2 154.8(4) . .
C63 Ni2 N2 58.3(4) . .
N2 Ni2 N2 95.34(12) 2_565 .
C62 Ni2 C66 29.1(4) . .
C63 Ni2 C66 117.8(4) . .
N2 Ni2 C66 88.56(15) 2_565 .
N2 Ni2 C66 176.09(15) . .
C62 Ni2 C64 116.6(4) . .
C63 Ni2 C64 30.3(4) . .
N2 Ni2 C64 176.05(16) 2_565 .
N2 Ni2 C64 88.58(15) . .
C66 Ni2 C64 87.53(15) . .
C62 Ni2 Ni2 107.6(4) . 2_565
C63 Ni2 Ni2 105.6(4) . 2_565
N2 Ni2 Ni2 48.06(11) 2_565 2_565
N2 Ni2 Ni2 47.28(11) . 2_565
C66 Ni2 Ni2 136.62(12) . 2_565
C64 Ni2 Ni2 135.85(12) . 2_565
C62 Ni2 C65 74.0(5) . .
C63 Ni2 C65 72.8(5) . .
N2 Ni2 C65 133.5(2) 2_565 .
N2 Ni2 C65 131.1(2) . .
C66 Ni2 C65 45.0(2) . .
C64 Ni2 C65 42.6(2) . .
Ni2 Ni2 C65 177.48(16) 2_565 .
C1 N1 C23 110.0(4) . .
C1 N1 C22 108.9(4) . 2_666
C23 N1 C22 141.2(4) . 2_666
C1 N1 Ni1 135.0(2) . 2_666
C23 N1 Ni1 115.0(3) . 2_666
C22 N1 Ni1 26.2(3) 2_666 2_666
C1 N1 Ni1 140.1(3) . .
C23 N1 Ni1 30.2(3) . .
C22 N1 Ni1 111.0(3) 2_666 .
Ni1 N1 Ni1 84.82(13) 2_666 .
C41 N2 C62 110.5(3) . 2_565
C41 N2 C63 110.5(3) . .
C62 N2 C63 138.9(4) 2_565 .
C41 N2 Ni2 137.4(3) . 2_565
C62 N2 Ni2 26.9(2) 2_565 2_565
C63 N2 Ni2 112.0(3) . 2_565
C41 N2 Ni2 137.9(3) . .
C62 N2 Ni2 111.5(3) 2_565 .
C63 N2 Ni2 27.4(2) . .
Ni2 N2 Ni2 84.66(12) 2_565 .
C6 C1 C2 121.1(3) . .
C6 C1 N1 119.9(2) . .
C2 C1 N1 119.0(2) . .
C3 C2 C1 118.1(2) . .
C3 C2 C13 119.4(2) . .
C1 C2 C13 122.5(3) . .
C2 C3 C4 121.9(3) . .
C5 C4 C3 117.9(3) . .
C5 C4 C19 121.8(3) . .
C3 C4 C19 120.3(3) . .
C6 C5 C4 122.8(3) . .
C5 C6 C1 118.3(3) . .
C5 C6 C7 119.8(2) . .
C1 C6 C7 121.8(3) . .
C8 C7 C12 113.6(3) . .
C8 C7 C6 125.5(3) . .
C12 C7 C6 120.7(3) . .
F1 C8 C9 118.2(3) . .
F1 C8 C7 117.1(2) . .
C9 C8 C7 124.7(3) . .
C8 C9 C10 119.4(3) . .
C11 C10 C9 118.2(3) . .
C11 C10 C20 120.1(3) . .
C9 C10 C20 121.6(3) . .
C12 C11 C10 119.6(3) . .
F2 C12 C11 118.6(3) . .
F2 C12 C7 117.0(2) . .
C11 C12 C7 124.4(3) . .
C18 C13 C14 114.1(2) . .
C18 C13 C2 123.2(3) . .
C14 C13 C2 122.6(2) . .
F3 C14 C15 118.2(3) . .
F3 C14 C13 117.5(2) . .
C15 C14 C13 124.3(3) . .
C14 C15 C16 119.7(3) . .
C17 C16 C15 118.1(2) . .
C17 C16 C21 120.8(3) . .
C15 C16 C21 121.1(3) . .
C16 C17 C18 120.0(3) . .
F4 C18 C13 118.0(2) . .
F4 C18 C17 118.2(3) . .
C13 C18 C17 123.8(3) . .
C10 C20 C21 112.9(2) . 2_666
C16 C21 C20 112.5(2) . 2_666
Ni1 C22 C26 135.6(8) . .
Ni1 C22 N1 91.5(7) . 2_666
C26 C22 N1 132.8(6) . 2_666
Ni1 C22 C23 19.1(4) . .
C26 C22 C23 116.7(6) . .
N1 C22 C23 110.5(6) 2_666 .
Ni1 C23 C24 127.6(7) . .
Ni1 C23 N1 92.1(6) . .
C24 C23 N1 140.2(6) . .
Ni1 C23 C22 16.4(4) . .
C24 C23 C22 111.5(6) . .
N1 C23 C22 108.3(5) . .
C35 C24 C23 150.0(6) . .
C35 C24 C33 58.8(5) . .
C23 C24 C33 149.1(5) . .
C35 C24 C25 44.1(4) . .
C23 C24 C25 108.3(4) . .
C33 C24 C25 102.2(4) . .
C35 C24 Ni1 129.7(4) . .
C23 C24 Ni1 21.8(3) . .
C33 C24 Ni1 170.9(3) . .
C25 C24 Ni1 86.6(3) . .
C30 C25 C35 91.0(6) . .
C30 C25 C34 86.6(6) . .
C35 C25 C34 165.6(6) . .
C30 C25 C24 132.3(6) . .
C35 C25 C24 41.4(4) . .
C34 C25 C24 139.9(6) . .
C30 C25 C26 126.8(6) . .
C35 C25 C26 141.3(7) . .
C34 C25 C26 40.5(4) . .
C24 C25 C26 100.8(4) . .
C30 C25 Ni1 173.8(5) . .
C35 C25 Ni1 91.9(5) . .
C34 C25 Ni1 89.3(5) . .
C24 C25 Ni1 51.1(2) . .
C26 C25 Ni1 49.7(2) . .
C34 C26 C22 148.1(5) . .
C34 C26 C27 55.2(5) . .
C22 C26 C27 154.4(5) . .
C34 C26 C25 48.9(5) . .
C22 C26 C25 102.5(4) . .
C27 C26 C25 102.9(4) . .
C34 C26 Ni1 132.8(4) . .
C22 C26 Ni1 16.7(3) . .
C27 C26 Ni1 171.0(4) . .
C25 C26 Ni1 85.8(3) . .
C34 C27 C28 82.3(6) . .
C34 C27 C26 50.3(4) . .
C28 C27 C26 132.5(6) . .
C27 C28 C29 122.0(5) . .
C27 C28 C34 47.2(4) . .
C29 C28 C34 76.9(4) . .
C28 C29 C30 107.1(5) . .
C28 C29 C34 53.0(3) . .
C30 C29 C34 54.3(4) . .
C25 C30 C29 125.4(6) . .
C25 C30 C35 46.0(5) . .
C29 C30 C35 170.8(5) . .
C25 C30 C31 122.3(6) . .
C29 C30 C31 109.4(5) . .
C35 C30 C31 77.9(4) . .
C25 C30 C34 51.9(5) . .
C29 C30 C34 75.5(4) . .
C35 C30 C34 96.9(5) . .
C31 C30 C34 173.9(5) . .
C32 C31 C30 104.8(5) . .
C32 C31 C35 54.0(3) . .
C30 C31 C35 50.8(3) . .
C33 C32 C31 128.7(5) . .
C33 C32 C35 51.3(4) . .
C31 C32 C35 78.2(4) . .
C32 C33 C35 82.5(5) . .
C32 C33 C24 127.7(6) . .
C35 C33 C24 45.4(4) . .
C26 C34 C27 74.5(5) . .
C26 C34 C25 90.7(6) . .
C27 C34 C25 159.4(7) . .
C26 C34 C28 124.8(6) . .
C27 C34 C28 50.4(4) . .
C25 C34 C28 140.5(6) . .
C26 C34 C30 131.9(6) . .
C27 C34 C30 148.4(6) . .
C25 C34 C30 41.5(4) . .
C28 C34 C30 100.1(5) . .
C26 C34 C29 161.7(5) . .
C27 C34 C29 99.0(5) . .
C25 C34 C29 90.7(5) . .
C28 C34 C29 50.1(3) . .
C30 C34 C29 50.2(3) . .
C24 C35 C25 94.6(6) . .
C24 C35 C33 75.8(5) . .
C25 C35 C33 165.7(7) . .
C24 C35 C30 137.5(6) . .
C25 C35 C30 43.0(5) . .
C33 C35 C30 144.7(6) . .
C24 C35 C32 121.7(6) . .
C25 C35 C32 140.8(7) . .
C33 C35 C32 46.1(4) . .
C30 C35 C32 99.0(4) . .
C24 C35 C31 163.5(5) . .
C25 C35 C31 93.4(6) . .
C33 C35 C31 93.5(5) . .
C30 C35 C31 51.3(3) . .
C32 C35 C31 47.8(3) . .
C42 C41 C46 121.3(3) . .
C42 C41 N2 119.3(2) . .
C46 C41 N2 119.4(3) . .
C41 C42 C43 118.3(2) . .
C41 C42 C53 122.6(3) . .
C43 C42 C53 119.1(3) . .
C44 C43 C42 121.4(3) . .
C45 C44 C43 118.4(3) . .
C45 C44 C59 120.4(3) . .
C43 C44 C59 121.1(3) . .
C44 C45 C46 121.9(3) . .
C45 C46 C41 118.6(3) . .
C45 C46 C47 119.2(2) . .
C41 C46 C47 122.1(3) . .
C48 C47 C52 113.5(3) . .
C48 C47 C46 121.6(3) . .
C52 C47 C46 124.7(3) . .
F5 C48 C47 117.4(3) . .
F5 C48 C49 118.1(3) . .
C47 C48 C49 124.5(3) . .
C48 C49 C50 119.3(3) . .
C49 C50 C51 119.1(3) . .
C49 C50 C60 120.5(3) . .
C51 C50 C60 120.3(3) . .
C52 C51 C50 118.9(3) . .
F6 C52 C51 117.9(3) . .
F6 C52 C47 117.4(3) . .
C51 C52 C47 124.6(3) . .
C54 C53 C58 113.9(2) . .
C54 C53 C42 123.5(3) . .
C58 C53 C42 122.5(3) . .
F8 C54 C53 116.9(2) . .
F8 C54 C55 118.6(3) . .
C53 C54 C55 124.5(3) . .
C54 C55 C56 119.7(3) . .
C55 C56 C57 118.3(2) . .
C55 C56 C61 121.5(3) . .
C57 C56 C61 120.1(3) . .
C58 C57 C56 119.6(3) . .
F7 C58 C57 118.1(3) . .
F7 C58 C53 118.0(2) . .
C57 C58 C53 123.9(3) . .
C50 C60 C61 112.3(2) . 2_565
C56 C61 C60 112.9(2) . 2_565
Ni2 C62 C66 132.8(7) . .
Ni2 C62 N2 93.6(5) . 2_565
C66 C62 N2 133.6(5) . 2_565
Ni2 C62 C63 16.9(3) . .
C66 C62 C63 116.0(5) . .
N2 C62 C63 110.4(5) 2_565 .
Ni2 C63 C64 130.3(6) . .
Ni2 C63 N2 94.3(5) . .
C64 C63 N2 135.2(5) . .
Ni2 C63 C62 16.4(3) . .
C64 C63 C62 114.0(5) . .
N2 C63 C62 110.6(4) . .
C75 C64 C63 150.6(5) . .
C75 C64 C73 58.6(4) . .
C63 C64 C73 150.8(5) . .
C75 C64 C65 44.8(4) . .
C63 C64 C65 106.0(4) . .
C73 C64 C65 102.8(4) . .
C75 C64 Ni2 131.2(4) . .
C63 C64 Ni2 19.4(3) . .
C73 C64 Ni2 170.1(3) . .
C65 C64 Ni2 86.7(3) . .
C70 C65 C75 89.3(7) . .
C70 C65 C74 85.4(7) . .
C75 C65 C74 168.1(8) . .
C70 C65 C64 132.7(7) . .
C75 C65 C64 43.4(4) . .
C74 C65 C64 140.7(7) . .
C70 C65 C66 126.0(7) . .
C75 C65 C66 143.5(7) . .
C74 C65 C66 40.6(4) . .
C64 C65 C66 100.8(4) . .
C70 C65 Ni2 174.4(6) . .
C75 C65 Ni2 93.9(6) . .
C74 C65 Ni2 90.5(5) . .
C64 C65 Ni2 50.7(2) . .
C66 C65 Ni2 50.1(2) . .
C74 C66 C62 151.8(5) . .
C74 C66 C67 53.3(4) . .
C62 C66 C67 154.8(5) . .
C74 C66 C65 49.2(4) . .
C62 C66 C65 103.0(4) . .
C67 C66 C65 102.2(4) . .
C74 C66 Ni2 133.7(4) . .
C62 C66 Ni2 18.1(3) . .
C67 C66 Ni2 172.9(4) . .
C65 C66 Ni2 84.9(3) . .
C74 C67 C68 83.2(6) . .
C74 C67 C66 49.8(4) . .
C68 C67 C66 133.0(6) . .
C67 C68 C69 123.3(5) . .
C67 C68 C74 47.4(4) . .
C69 C68 C74 76.2(4) . .
C70 C69 C68 106.5(5) . .
C70 C69 C74 53.9(4) . .
C68 C69 C74 52.6(3) . .
C65 C70 C69 128.4(7) . .
C65 C70 C75 47.6(5) . .
C69 C70 C75 175.9(6) . .
C65 C70 C74 53.3(5) . .
C69 C70 C74 75.5(4) . .
C75 C70 C74 100.4(5) . .
C65 C70 C71 121.2(6) . .
C69 C70 C71 109.7(6) . .
C75 C70 C71 74.4(4) . .
C74 C70 C71 174.4(6) . .
C72 C71 C70 106.4(5) . .
C72 C71 C75 55.0(3) . .
C70 C71 C75 51.4(4) . .
C73 C72 C71 127.3(5) . .
C73 C72 C75 51.7(4) . .
C71 C72 C75 76.1(4) . .
C72 C73 C75 80.4(5) . .
C72 C73 C64 128.3(6) . .
C75 C73 C64 48.0(4) . .
C66 C74 C67 77.0(5) . .
C66 C74 C65 90.3(6) . .
C67 C74 C65 165.6(8) . .
C66 C74 C68 126.4(6) . .
C67 C74 C68 49.4(4) . .
C65 C74 C68 142.6(6) . .
C66 C74 C70 131.5(6) . .
C67 C74 C70 150.8(7) . .
C65 C74 C70 41.2(4) . .
C68 C74 C70 101.7(5) . .
C66 C74 C69 173.2(6) . .
C67 C74 C69 100.4(6) . .
C65 C74 C69 91.5(6) . .
C68 C74 C69 51.2(4) . .
C70 C74 C69 50.5(4) . .
C64 C75 C65 91.8(6) . .
C64 C75 C73 73.5(5) . .
C65 C75 C73 162.6(8) . .
C64 C75 C70 134.9(6) . .
C65 C75 C70 43.1(5) . .
C73 C75 C70 150.5(6) . .
C64 C75 C72 121.4(6) . .
C65 C75 C72 145.3(7) . .
C73 C75 C72 47.9(4) . .
C70 C75 C72 103.1(5) . .
C64 C75 C71 167.8(5) . .
C65 C75 C71 96.7(6) . .
C73 C75 C71 96.6(5) . .
C70 C75 C71 54.2(4) . .
C72 C75 C71 48.9(3) . .
C112 C111 C116 113.1(3) . .
C112 C111 B1 128.6(2) . .
C116 C111 B1 118.0(2) . .
F12 C112 C113 115.1(2) . .
F12 C112 C111 121.0(3) . .
C113 C112 C111 123.9(3) . .
F13 C113 C114 119.9(3) . .
F13 C113 C112 120.2(3) . .
C114 C113 C112 119.9(3) . .
F14 C114 C113 119.9(3) . .
F14 C114 C115 121.2(3) . .
C113 C114 C115 119.0(3) . .
F15 C115 C116 120.9(2) . .
F15 C115 C114 119.9(3) . .
C116 C115 C114 119.3(3) . .
F16 C116 C115 115.7(2) . .
F16 C116 C111 119.4(3) . .
C115 C116 C111 124.9(2) . .
C126 C121 C122 112.5(3) . .
C126 C121 B1 127.1(2) . .
C122 C121 B1 119.8(3) . .
F22 C122 C123 116.3(3) . .
F22 C122 C121 118.9(3) . .
C123 C122 C121 124.7(3) . .
F23 C123 C124 120.1(3) . .
F23 C123 C122 120.4(3) . .
C124 C123 C122 119.5(3) . .
F24 C124 C123 120.1(3) . .
F24 C124 C125 121.2(3) . .
C123 C124 C125 118.7(3) . .
F25 C125 C124 119.7(3) . .
F25 C125 C126 120.1(3) . .
C124 C125 C126 120.2(3) . .
F26 C126 C125 114.9(3) . .
F26 C126 C121 120.7(2) . .
C125 C126 C121 124.3(3) . .
C136 C131 C132 112.5(3) . .
C136 C131 B1 129.0(3) . .
C132 C131 B1 118.3(2) . .
F32 C132 C133 116.3(3) . .
F32 C132 C131 118.8(3) . .
C133 C132 C131 124.9(3) . .
F33 C133 C132 120.6(2) . .
F33 C133 C134 120.5(3) . .
C132 C133 C134 118.9(3) . .
F34 C134 C135 120.5(3) . .
F34 C134 C133 119.9(3) . .
C135 C134 C133 119.5(3) . .
F35 C135 C134 120.2(3) . .
F35 C135 C136 120.6(3) . .
C134 C135 C136 119.2(3) . .
F36 C136 C135 114.5(2) . .
F36 C136 C131 120.8(3) . .
C135 C136 C131 124.8(3) . .
C146 C141 C142 113.1(3) . .
C146 C141 B1 127.6(2) . .
C142 C141 B1 119.2(2) . .
F42 C142 C143 115.8(2) . .
F42 C142 C141 119.0(2) . .
C143 C142 C141 125.2(3) . .
F43 C143 C142 121.8(3) . .
F43 C143 C144 119.6(3) . .
C142 C143 C144 118.6(3) . .
F44 C144 C145 120.5(3) . .
F44 C144 C143 120.5(3) . .
C145 C144 C143 119.0(3) . .
F45 C145 C144 119.3(3) . .
F45 C145 C146 120.8(2) . .
C144 C145 C146 119.9(3) . .
F46 C146 C145 115.0(2) . .
F46 C146 C141 120.9(2) . .
C145 C146 C141 124.1(3) . .
Cl2 C160 Cl1 111.66(18) . .
C131 B1 C121 112.8(2) . .
C131 B1 C111 101.7(2) . .
C121 B1 C111 115.0(2) . .
C131 B1 C141 112.6(2) . .
C121 B1 C141 101.9(2) . .
C111 B1 C141 113.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C22 0.766(7) .
Ni1 C23 0.891(7) .
Ni1 N1 1.734(3) 2_666
Ni1 N1 1.770(3) .
Ni1 C26 1.861(3) .
Ni1 C24 1.897(3) .
Ni1 Ni1 2.3632(16) 2_666
Ni1 C25 2.433(7) .
Ni2 C62 0.792(6) .
Ni2 C63 0.816(6) .
Ni2 N2 1.748(3) 2_565
Ni2 N2 1.769(3) .
Ni2 C66 1.866(3) .
Ni2 C64 1.876(3) .
Ni2 Ni2 2.3686(16) 2_565
Ni2 C65 2.421(8) .
F1 C8 1.357(3) .
F2 C12 1.349(3) .
F3 C14 1.351(3) .
F4 C18 1.349(3) .
F5 C48 1.355(4) .
F6 C52 1.357(4) .
F7 C58 1.354(3) .
F8 C54 1.350(3) .
F12 C112 1.357(3) .
F13 C113 1.351(3) .
F14 C114 1.346(4) .
F15 C115 1.346(3) .
F16 C116 1.356(3) .
F22 C122 1.358(4) .
F23 C123 1.354(4) .
F24 C124 1.348(4) .
F25 C125 1.354(4) .
F26 C126 1.354(3) .
F32 C132 1.363(3) .
F33 C133 1.346(4) .
F34 C134 1.353(4) .
F35 C135 1.348(3) .
F36 C136 1.363(3) .
F42 C142 1.354(3) .
F43 C143 1.341(3) .
F44 C144 1.343(3) .
F45 C145 1.345(3) .
F46 C146 1.353(3) .
N1 C1 1.434(4) .
N1 C23 1.498(8) .
N1 C22 1.535(8) 2_666
N1 Ni1 1.734(3) 2_666
N2 C41 1.442(4) .
N2 C62 1.509(7) 2_565
N2 C63 1.510(7) .
N2 Ni2 1.748(3) 2_565
C1 C6 1.397(4) .
C1 C2 1.410(4) .
C2 C3 1.391(4) .
C2 C13 1.492(3) .
C3 C4 1.396(4) .
C4 C5 1.385(4) .
C4 C19 1.511(5) .
C5 C6 1.383(4) .
C6 C7 1.505(4) .
C7 C8 1.384(4) .
C7 C12 1.387(4) .
C8 C9 1.376(4) .
C9 C10 1.394(4) .
C10 C11 1.385(4) .
C10 C20 1.521(4) .
C11 C12 1.383(4) .
C13 C18 1.378(4) .
C13 C14 1.392(4) .
C14 C15 1.374(4) .
C15 C16 1.393(4) .
C16 C17 1.382(4) .
C16 C21 1.518(4) .
C17 C18 1.391(4) .
C20 C21 1.536(4) 2_666
C21 C20 1.536(4) 2_666
C22 C26 1.235(8) .
C22 N1 1.535(8) 2_666
C22 C23 1.579(10) .
C23 C24 1.217(8) .
C24 C35 1.087(7) .
C24 C33 1.480(7) .
C24 C25 1.640(7) .
C25 C30 1.085(9) .
C25 C35 1.144(9) .
C25 C34 1.287(9) .
C25 C26 1.709(7) .
C26 C34 1.109(7) .
C26 C27 1.389(7) .
C27 C34 1.183(9) .
C27 C28 1.242(8) .
C28 C29 1.535(9) .
C28 C34 1.596(8) .
C29 C30 1.545(9) .
C29 C34 1.948(10) .
C30 C35 1.591(8) .
C30 C31 1.601(9) .
C30 C34 1.633(9) .
C31 C32 1.518(8) .
C31 C35 2.005(9) .
C32 C33 1.205(8) .
C32 C35 1.658(8) .
C33 C35 1.305(10) .
C41 C42 1.392(4) .
C41 C46 1.398(4) .
C42 C43 1.409(4) .
C42 C53 1.498(4) .
C43 C44 1.391(4) .
C44 C45 1.387(4) .
C44 C59 1.518(4) .
C45 C46 1.393(4) .
C46 C47 1.490(4) .
C47 C48 1.378(4) .
C47 C52 1.396(4) .
C48 C49 1.380(5) .
C49 C50 1.381(4) .
C50 C51 1.383(4) .
C50 C60 1.518(4) .
C51 C52 1.374(4) .
C53 C54 1.382(4) .
C53 C58 1.394(4) .
C54 C55 1.384(4) .
C55 C56 1.385(4) .
C56 C57 1.394(4) .
C56 C61 1.511(4) .
C57 C58 1.385(4) .
C60 C61 1.549(4) 2_565
C61 C60 1.549(4) 2_565
C62 C66 1.235(7) .
C62 N2 1.509(7) 2_565
C62 C63 1.541(8) .
C63 C64 1.242(6) .
C64 C75 1.128(7) .
C64 C73 1.456(7) .
C64 C65 1.640(9) .
C65 C70 1.069(10) .
C65 C75 1.156(10) .
C65 C74 1.300(10) .
C65 C66 1.718(8) .
C66 C74 1.118(7) .
C66 C67 1.427(7) .
C67 C74 1.173(9) .
C67 C68 1.210(8) .
C68 C69 1.553(9) .
C68 C74 1.583(8) .
C69 C70 1.543(9) .
C69 C74 1.935(9) .
C70 C75 1.564(9) .
C70 C74 1.616(9) .
C70 C71 1.624(9) .
C71 C72 1.497(8) .
C71 C75 1.928(10) .
C72 C73 1.226(8) .
C72 C75 1.628(8) .
C73 C75 1.296(9) .
C111 C112 1.392(4) .
C111 C116 1.395(4) .
C111 B1 1.655(4) .
C112 C113 1.385(4) .
C113 C114 1.374(4) .
C114 C115 1.379(4) .
C115 C116 1.371(4) .
C121 C126 1.387(4) .
C121 C122 1.398(4) .
C121 B1 1.654(4) .
C122 C123 1.383(4) .
C123 C124 1.368(5) .
C124 C125 1.370(5) .
C125 C126 1.380(4) .
C131 C136 1.388(4) .
C131 C132 1.400(4) .
C131 B1 1.649(4) .
C132 C133 1.372(4) .
C133 C134 1.378(4) .
C134 C135 1.371(4) .
C135 C136 1.382(4) .
C141 C146 1.385(4) .
C141 C142 1.392(4) .
C141 B1 1.656(4) .
C142 C143 1.370(4) .
C143 C144 1.388(4) .
C144 C145 1.368(4) .
C145 C146 1.379(4) .
C160 Cl2 1.753(4) .
C160 Cl1 1.768(3) .
