#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:22:12 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179627 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/91/4509171.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509171
loop_
_publ_author_name
'Zhang, Qingfu'
'Jiang, Feilong'
'Huang, Yougui'
'Wu, Mingyan'
'Hong, Maochun'
_publ_section_title
;
 Coordination-Driven Face-Directed Self-Assembly of a M9L6Hexahedral
 Nanocage from Octahedral Ni(II) Ions and Asymmetric Hydrazone Ligands
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              28
_journal_paper_doi               10.1021/cg800972x
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C144 H108 Cl3 N42 Ni9 O58'
_chemical_formula_weight         3989.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.519(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.197(6)
_cell_length_b                   61.819(14)
_cell_length_c                   22.214(6)
_cell_measurement_reflns_used    21958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0447
_cell_volume                     26783(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Saturn 70'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102872
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7890
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8132
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1194
_refine_ls_number_reflns         30657
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                14686
_reflns_number_total             30657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800972xsup1.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        26784(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4509171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.011122(11) 0.2500 0.0661(2) Uani 1 2 d S
Ni2 Ni 0.67632(3) 0.046850(8) 0.45407(3) 0.06406(15) Uani 1 1 d .
Ni3 Ni 0.58283(3) 0.169304(8) 0.54371(3) 0.06657(16) Uani 1 1 d .
Ni4 Ni 0.33779(3) 0.181295(8) 0.40540(3) 0.06798(16) Uani 1 1 d .
Ni5 Ni 0.80499(3) 0.157297(8) 0.32952(3) 0.06640(16) Uani 1 1 d .
Cl1 Cl 0.81943(18) 0.12466(3) 0.57657(18) 0.1661(10) Uani 1 1 d .
Cl2 Cl 0.28719(17) 0.06356(6) 0.37393(19) 0.0971(8) Uani 0.50 1 d PD
O1 O 0.45253(16) -0.01240(5) 0.27819(17) 0.0873(9) Uani 1 1 d .
O2 O 0.56302(15) 0.03432(4) 0.24613(14) 0.0727(7) Uani 1 1 d .
O3 O 0.76378(16) 0.03050(5) 0.48346(17) 0.0852(9) Uani 1 1 d .
O4 O 0.59920(13) 0.06927(4) 0.44063(14) 0.0677(7) Uani 1 1 d .
O5 O 0.60257(16) 0.16326(5) 0.63999(15) 0.0834(8) Uani 1 1 d .
O6 O 0.58518(14) 0.17324(5) 0.45119(14) 0.0718(7) Uani 1 1 d .
O7 O 0.31489(18) 0.21335(5) 0.40714(19) 0.0987(10) Uani 1 1 d .
O8 O 0.38075(14) 0.15143(4) 0.42203(15) 0.0749(8) Uani 1 1 d .
O9 O 0.70910(17) 0.17355(5) 0.03673(17) 0.0914(9) Uani 1 1 d .
O10 O 0.63771(15) 0.18675(5) 0.17054(16) 0.0781(8) Uani 1 1 d .
O11 O 0.87242(15) 0.18094(5) 0.37701(17) 0.0808(8) Uani 1 1 d .
O12 O 0.74381(14) 0.12949(5) 0.30217(16) 0.0725(7) Uani 1 1 d .
O13 O 0.8540(4) 0.10847(9) 0.5637(4) 0.211(3) Uani 1 1 d .
O14 O 0.8404(3) 0.14536(9) 0.5766(4) 0.194(3) Uani 1 1 d .
O15 O 0.7483(6) 0.12383(16) 0.5055(7) 0.310(5) Uani 1 1 d .
O16 O 0.7972(5) 0.12058(10) 0.6228(4) 0.233(4) Uani 1 1 d .
O17 O 0.3062(7) 0.0472(2) 0.3591(7) 0.188(5) Uani 0.50 1 d PD
O18 O 0.3408(5) 0.0745(2) 0.3882(5) 0.169(4) Uani 0.50 1 d PD
O19 O 0.2339(5) 0.07042(14) 0.3168(5) 0.134(3) Uani 0.50 1 d P
O20 O 0.2761(6) 0.0603(3) 0.4175(7) 0.270(9) Uani 0.50 1 d PD
O21 O 0.45826(19) 0.03783(7) 0.39129(18) 0.1101(11) Uani 1 1 d .
O22 O 0.2759(3) 0.12102(9) 0.3624(3) 0.191(3) Uani 1 1 d .
O23 O 0.4771(3) 0.21436(10) 0.3709(3) 0.169(2) Uani 1 1 d .
O24 O 0.8279(3) 0.19054(14) 0.5532(3) 0.221(3) Uani 1 1 d .
O25 O 0.7458(5) -0.00983(18) 0.4284(6) 0.166(4) Uani 0.50 1 d P
O26 O 0.8998(3) 0.08496(12) 0.4871(4) 0.231(3) Uani 1 1 d .
O27 O 0.3260(2) -0.01601(11) 0.2061(3) 0.209(3) Uani 1 1 d .
O28 O 0.2351(5) 0.23035(10) 0.2963(3) 0.298(5) Uani 1 1 d .
O29 O 0.1396(7) 0.21628(13) 0.2032(5) 0.173(5) Uani 0.50 1 d P
O30 O 0.3675(3) 0.16258(17) 0.5844(3) 0.273(5) Uani 1 1 d .
O31 O 0.7113(4) 0.09882(15) 0.6688(4) 0.268(4) Uani 1 1 d .
O32 O 0.7027(7) 0.28245(14) 0.6776(6) 0.172(4) Uani 0.50 1 d P
O33 O 0.7608(5) 0.0105(3) 0.3742(7) 0.213(7) Uani 0.50 1 d P
N1 N 0.57232(17) 0.01208(5) 0.34793(17) 0.0642(8) Uani 1 1 d .
N2 N 0.61693(17) 0.02991(5) 0.36425(17) 0.0636(8) Uani 1 1 d .
N3 N 0.68919(17) 0.06558(5) 0.38207(18) 0.0665(8) Uani 1 1 d .
N4 N 0.5843(2) 0.02685(6) 0.50660(19) 0.0847(10) Uani 1 1 d .
H4 H 0.5488 0.0331 0.4748 0.102 Uiso 1 1 calc R
N5 N 0.64897(19) 0.02888(6) 0.51576(18) 0.0744(9) Uani 1 1 d .
N6 N 0.72714(17) 0.06711(5) 0.53398(18) 0.0691(8) Uani 1 1 d .
N7 N 0.68448(18) 0.08268(5) 0.53794(18) 0.0755(9) Uani 1 1 d .
N8 N 0.55672(17) 0.13676(5) 0.51146(17) 0.0662(8) Uani 1 1 d .
N9 N 0.47677(17) 0.17018(5) 0.49934(18) 0.0666(8) Uani 1 1 d .
N10 N 0.42936(17) 0.18711(5) 0.48420(17) 0.0661(8) Uani 1 1 d .
N11 N 0.6304(3) 0.21380(11) 0.6149(3) 0.149(2) Uani 1 1 d .
H11A H 0.6512 0.2082 0.6553 0.179 Uiso 1 1 calc R
N12 N 0.5976(2) 0.20230(6) 0.5568(2) 0.0843(11) Uani 1 1 d .
N13 N 0.68375(18) 0.16665(6) 0.57402(18) 0.0707(9) Uani 1 1 d .
N14 N 0.69827(19) 0.17050(6) 0.52104(19) 0.0782(10) Uani 1 1 d .
N15 N 0.75077(17) 0.17472(5) 0.17651(18) 0.0683(8) Uani 1 1 d .
N16 N 0.74631(16) 0.17317(5) 0.23760(17) 0.0653(8) Uani 1 1 d .
N17 N 0.72525(17) 0.17077(5) 0.34459(18) 0.0679(8) Uani 1 1 d .
N18 N 0.8491(2) 0.12647(8) 0.2498(3) 0.1087(14) Uani 1 1 d .
H18A H 0.8070 0.1240 0.2207 0.130 Uiso 1 1 calc R
N19 N 0.87059(19) 0.14084(6) 0.3022(2) 0.0798(10) Uani 1 1 d .
N20 N 0.84791(18) 0.14023(6) 0.41830(18) 0.0716(9) Uani 1 1 d .
N21 N 0.81778(18) 0.12000(6) 0.41004(19) 0.0759(9) Uani 1 1 d .
C1 C 0.4837(3) -0.02612(7) 0.3324(3) 0.0852(13) Uani 1 1 d .
C2 C 0.4487(3) -0.04476(8) 0.3327(3) 0.115(2) Uani 1 1 d .
H2 H 0.4059 -0.0478 0.2960 0.138 Uiso 1 1 calc R
C3 C 0.4783(4) -0.05875(10) 0.3883(4) 0.147(3) Uani 1 1 d .
H3 H 0.4552 -0.0713 0.3886 0.177 Uiso 1 1 calc R
C4 C 0.5427(4) -0.05423(9) 0.4440(4) 0.129(2) Uani 1 1 d .
H4A H 0.5620 -0.0634 0.4817 0.155 Uiso 1 1 calc R
C5 C 0.5760(3) -0.03633(7) 0.4417(3) 0.1046(17) Uani 1 1 d .
H5 H 0.6193 -0.0336 0.4781 0.126 Uiso 1 1 calc R
C6 C 0.5483(3) -0.02156(6) 0.3867(2) 0.0796(12) Uani 1 1 d .
C7 C 0.5885(2) -0.00233(6) 0.3935(2) 0.0705(11) Uani 1 1 d .
H7 H 0.6291 -0.0005 0.4342 0.085 Uiso 1 1 calc R
C8 C 0.6052(2) 0.03977(6) 0.3074(2) 0.0692(10) Uani 1 1 d .
C9 C 0.6473(2) 0.05966(6) 0.3163(2) 0.0693(10) Uani 1 1 d .
C10 C 0.6445(3) 0.07093(8) 0.2624(3) 0.0928(15) Uani 1 1 d .
H10 H 0.6162 0.0661 0.2180 0.111 Uiso 1 1 calc R
C11 C 0.6829(3) 0.08936(8) 0.2727(3) 0.0913(14) Uani 1 1 d .
H11 H 0.6801 0.0974 0.2360 0.110 Uiso 1 1 calc R
C12 C 0.7261(2) 0.09561(7) 0.3402(3) 0.0773(12) Uani 1 1 d .
C13 C 0.7272(2) 0.08345(6) 0.3930(2) 0.0711(11) Uani 1 1 d .
H13 H 0.7554 0.0879 0.4379 0.085 Uiso 1 1 calc R
C14 C 0.5836(4) 0.01376(10) 0.5537(3) 0.1116(18) Uani 1 1 d .
H14 H 0.5452 0.0097 0.5576 0.134 Uiso 1 1 calc R
C15 C 0.6490(4) 0.00741(10) 0.5952(3) 0.120(2) Uani 1 1 d .
H15 H 0.6644 -0.0018 0.6328 0.144 Uiso 1 1 calc R
C16 C 0.6874(3) 0.01713(8) 0.5707(3) 0.0981(16) Uani 1 1 d .
H16 H 0.7347 0.0158 0.5900 0.118 Uiso 1 1 calc R
C17 C 0.8250(2) 0.03456(9) 0.5359(3) 0.0933(15) Uani 1 1 d .
C18 C 0.8792(3) 0.02108(12) 0.5443(4) 0.150(3) Uani 1 1 d .
H18 H 0.8720 0.0100 0.5134 0.180 Uiso 1 1 calc R
C19 C 0.9442(4) 0.02455(17) 0.5995(5) 0.191(4) Uani 1 1 d .
H19 H 0.9798 0.0156 0.6042 0.229 Uiso 1 1 calc R
C20 C 0.9585(4) 0.04064(16) 0.6476(5) 0.189(4) Uani 1 1 d .
H20 H 1.0024 0.0425 0.6839 0.227 Uiso 1 1 calc R
C21 C 0.9059(3) 0.05361(12) 0.6397(4) 0.139(3) Uani 1 1 d .
H21 H 0.9142 0.0644 0.6720 0.167 Uiso 1 1 calc R
C22 C 0.8382(2) 0.05127(8) 0.5836(3) 0.0910(14) Uani 1 1 d .
C23 C 0.7892(2) 0.06621(7) 0.5825(2) 0.0788(12) Uani 1 1 d .
H23 H 0.8028 0.0758 0.6189 0.095 Uiso 1 1 calc R
C24 C 0.6207(2) 0.08305(6) 0.4871(2) 0.0688(10) Uani 1 1 d .
C25 C 0.5746(2) 0.10051(6) 0.4862(2) 0.0676(10) Uani 1 1 d .
C26 C 0.5047(2) 0.09777(7) 0.4476(3) 0.0809(12) Uani 1 1 d .
H26 H 0.4871 0.0846 0.4260 0.097 Uiso 1 1 calc R
C27 C 0.4612(2) 0.11436(7) 0.4410(3) 0.0845(13) Uani 1 1 d .
H27 H 0.4140 0.1126 0.4154 0.101 Uiso 1 1 calc R
C28 C 0.4888(2) 0.13360(6) 0.4729(2) 0.0659(10) Uani 1 1 d .
C29 C 0.5983(2) 0.12038(6) 0.5176(2) 0.0678(10) Uani 1 1 d .
H29 H 0.6453 0.1224 0.5441 0.081 Uiso 1 1 calc R
C30 C 0.4442(2) 0.15318(7) 0.4631(2) 0.0663(10) Uani 1 1 d .
C31 C 0.4488(2) 0.20294(7) 0.5265(2) 0.0750(11) Uani 1 1 d .
H31 H 0.4915 0.2020 0.5652 0.090 Uiso 1 1 calc R
C32 C 0.4075(3) 0.22246(7) 0.5175(3) 0.0768(12) Uani 1 1 d .
C33 C 0.3460(3) 0.22744(7) 0.4618(3) 0.0865(14) Uani 1 1 d .
C34 C 0.3125(3) 0.24618(8) 0.4602(4) 0.116(2) Uani 1 1 d .
H34 H 0.2696 0.2492 0.4234 0.140 Uiso 1 1 calc R
C35 C 0.3439(4) 0.26087(10) 0.5153(4) 0.132(2) Uani 1 1 d .
H35 H 0.3214 0.2736 0.5149 0.159 Uiso 1 1 calc R
C36 C 0.4045(4) 0.25675(10) 0.5670(4) 0.130(2) Uani 1 1 d .
H36 H 0.4259 0.2669 0.6018 0.156 Uiso 1 1 calc R
C37 C 0.4361(3) 0.23747(8) 0.5697(3) 0.1056(17) Uani 1 1 d .
H37 H 0.4780 0.2344 0.6078 0.127 Uiso 1 1 calc R
C38 C 0.5745(2) 0.21739(6) 0.5082(3) 0.0755(11) Uani 1 1 d .
H38 H 0.5496 0.2143 0.4617 0.091 Uiso 1 1 calc R
C39 C 0.5910(4) 0.23758(10) 0.5331(5) 0.132(2) Uani 1 1 d .
H39 H 0.5800 0.2503 0.5078 0.158 Uiso 1 1 calc R
C40 C 0.6264(4) 0.23579(11) 0.6015(5) 0.141(3) Uani 1 1 d .
H40 H 0.6445 0.2470 0.6333 0.169 Uiso 1 1 calc R
C41 C 0.6622(3) 0.15994(8) 0.6941(2) 0.0839(13) Uani 1 1 d .
C42 C 0.6638(3) 0.15539(10) 0.7565(3) 0.1103(18) Uani 1 1 d .
H42 H 0.6226 0.1550 0.7579 0.132 Uiso 1 1 calc R
C43 C 0.7225(4) 0.15159(13) 0.8147(3) 0.137(2) Uani 1 1 d .
H43 H 0.7212 0.1487 0.8551 0.165 Uiso 1 1 calc R
C44 C 0.7855(4) 0.15199(14) 0.8147(3) 0.153(3) Uani 1 1 d .
H44 H 0.8261 0.1491 0.8545 0.183 Uiso 1 1 calc R
C45 C 0.7858(3) 0.15664(12) 0.7553(3) 0.124(2) Uani 1 1 d .
H45 H 0.8278 0.1574 0.7555 0.149 Uiso 1 1 calc R
C46 C 0.7263(3) 0.16037(8) 0.6940(2) 0.0843(13) Uani 1 1 d .
C47 C 0.7341(2) 0.16470(8) 0.6346(2) 0.0829(12) Uani 1 1 d .
H47 H 0.7783 0.1662 0.6404 0.099 Uiso 1 1 calc R
C48 C 0.6443(2) 0.17304(7) 0.4593(2) 0.0702(10) Uani 1 1 d .
C49 C 0.7772(3) 0.17548(7) 0.0575(3) 0.0849(14) Uani 1 1 d .
C50 C 0.7971(4) 0.17693(9) 0.0063(3) 0.1099(19) Uani 1 1 d .
H50 H 0.7645 0.1765 -0.0398 0.132 Uiso 1 1 calc R
C51 C 0.8670(4) 0.17906(10) 0.0256(4) 0.116(2) Uani 1 1 d .
H51 H 0.8807 0.1801 -0.0079 0.139 Uiso 1 1 calc R
C52 C 0.9135(4) 0.17966(10) 0.0912(4) 0.121(2) Uani 1 1 d .
H52 H 0.9595 0.1813 0.1029 0.145 Uiso 1 1 calc R
C53 C 0.8955(3) 0.17790(8) 0.1437(3) 0.1032(18) Uani 1 1 d .
H53 H 0.9291 0.1779 0.1895 0.124 Uiso 1 1 calc R
C54 C 0.8257(3) 0.17617(7) 0.1258(3) 0.0784(12) Uani 1 1 d .
C55 C 0.8113(2) 0.17454(6) 0.1820(2) 0.0731(11) Uani 1 1 d .
H55 H 0.8484 0.1733 0.2258 0.088 Uiso 1 1 calc R
C56 C 0.6852(2) 0.17968(7) 0.2263(2) 0.0703(11) Uani 1 1 d .
C57 C 0.6747(2) 0.17915(7) 0.2876(2) 0.0723(11) Uani 1 1 d .
C58 C 0.6140(3) 0.18636(9) 0.2835(3) 0.0930(15) Uani 1 1 d .
H58 H 0.5796 0.1922 0.2431 0.112 Uiso 1 1 calc R
C59 C 0.6058(3) 0.18464(9) 0.3411(3) 0.0920(15) Uani 1 1 d .
H59 H 0.5654 0.1894 0.3397 0.110 Uiso 1 1 calc R
C60 C 0.6572(2) 0.17596(8) 0.4005(2) 0.0741(11) Uani 1 1 d .
C61 C 0.7172(2) 0.16916(7) 0.3999(2) 0.0734(11) Uani 1 1 d .
H61 H 0.7526 0.1633 0.4397 0.088 Uiso 1 1 calc R
C62 C 0.9374(3) 0.14012(12) 0.3345(3) 0.126(2) Uani 1 1 d .
H62 H 0.9654 0.1486 0.3722 0.151 Uiso 1 1 calc R
C63 C 0.9604(4) 0.1253(2) 0.3051(5) 0.211(5) Uani 1 1 d .
H63 H 1.0059 0.1217 0.3195 0.253 Uiso 1 1 calc R
C64 C 0.9036(5) 0.11659(18) 0.2501(5) 0.203(5) Uani 1 1 d .
H64 H 0.9029 0.1061 0.2197 0.244 Uiso 1 1 calc R
C65 C 0.9206(2) 0.18196(7) 0.4407(3) 0.0740(12) Uani 1 1 d .
C66 C 0.9608(2) 0.20086(8) 0.4630(3) 0.0939(15) Uani 1 1 d .
H66 H 0.9516 0.2122 0.4324 0.113 Uiso 1 1 calc R
C67 C 1.0138(3) 0.20290(10) 0.5295(3) 0.1021(17) Uani 1 1 d .
H67 H 1.0389 0.2157 0.5432 0.123 Uiso 1 1 calc R
C68 C 1.0293(3) 0.18645(11) 0.5747(3) 0.117(2) Uani 1 1 d .
H68 H 1.0656 0.1878 0.6190 0.140 Uiso 1 1 calc R
C69 C 0.9916(3) 0.16801(9) 0.5551(3) 0.1008(16) Uani 1 1 d .
H69 H 1.0021 0.1570 0.5869 0.121 Uiso 1 1 calc R
C70 C 0.9369(2) 0.16499(8) 0.4878(3) 0.0783(12) Uani 1 1 d .
C71 C 0.9017(2) 0.14511(8) 0.4750(2) 0.0794(12) Uani 1 1 d .
H71 H 0.9183 0.1348 0.5098 0.095 Uiso 1 1 calc R
C72 C 0.7631(2) 0.11653(7) 0.3495(3) 0.0735(11) Uani 1 1 d .
H7A H 0.7013 0.0881 0.5831 0.088 Uiso 1 1 d R
H14A H 0.7430 0.1739 0.5234 0.088 Uiso 1 1 d R
H21A H 0.8419 0.1094 0.4476 0.088 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Ni1 N1 176.60(17) . 2_655
N1 Ni1 O2 79.25(12) . .
N1 Ni1 O2 98.31(12) 2_655 .
N1 Ni1 O2 98.31(12) . 2_655
N1 Ni1 O2 79.25(12) 2_655 2_655
O2 Ni1 O2 90.31(17) . 2_655
N1 Ni1 O1 95.18(13) . 2_655
N1 Ni1 O1 87.22(13) 2_655 2_655
O2 Ni1 O1 91.32(12) . 2_655
O2 Ni1 O1 166.47(12) 2_655 2_655
N1 Ni1 O1 87.22(13) . .
N1 Ni1 O1 95.18(13) 2_655 .
O2 Ni1 O1 166.47(12) . .
O2 Ni1 O1 91.32(12) 2_655 .
O1 Ni1 O1 90.23(19) 2_655 .
O3 Ni2 N6 88.79(13) . .
O3 Ni2 N5 93.34(14) . .
N6 Ni2 N5 88.19(14) . .
O3 Ni2 N2 97.52(13) . .
N6 Ni2 N2 171.88(13) . .
N5 Ni2 N2 96.51(13) . .
O3 Ni2 N3 93.64(13) . .
N6 Ni2 N3 96.04(14) . .
N5 Ni2 N3 171.91(14) . .
N2 Ni2 N3 78.52(13) . .
O3 Ni2 O4 166.62(12) . .
N6 Ni2 O4 77.99(12) . .
N5 Ni2 O4 88.37(13) . .
N2 Ni2 O4 95.47(12) . .
N3 Ni2 O4 85.77(12) . .
O5 Ni3 N13 89.23(14) . .
O5 Ni3 N12 95.40(15) . .
N13 Ni3 N12 87.56(15) . .
O5 Ni3 N9 97.60(13) . .
N13 Ni3 N9 171.81(13) . .
N12 Ni3 N9 96.24(14) . .
O5 Ni3 O6 166.95(12) . .
N13 Ni3 O6 78.04(12) . .
N12 Ni3 O6 87.00(14) . .
N9 Ni3 O6 94.88(12) . .
O5 Ni3 N8 93.96(13) . .
N13 Ni3 N8 96.70(13) . .
N12 Ni3 N8 169.76(16) . .
N9 Ni3 N8 78.40(13) . .
O6 Ni3 N8 84.80(12) . .
N15 Ni4 N10 176.36(13) 2_655 .
N15 Ni4 O8 98.89(13) 2_655 .
N10 Ni4 O8 79.03(12) . .
N15 Ni4 O10 79.23(13) 2_655 2_655
N10 Ni4 O10 97.76(13) . 2_655
O8 Ni4 O10 90.77(12) . 2_655
N15 Ni4 O7 93.97(14) 2_655 .
N10 Ni4 O7 88.10(14) . .
O8 Ni4 O7 167.13(14) . .
O10 Ni4 O7 91.27(14) 2_655 .
N15 Ni4 O9 87.14(14) 2_655 2_655
N10 Ni4 O9 95.84(14) . 2_655
O8 Ni4 O9 90.48(13) . 2_655
O10 Ni4 O9 166.34(14) 2_655 2_655
O7 Ni4 O9 90.53(14) . 2_655
O11 Ni5 N20 88.93(14) . .
O11 Ni5 N16 97.71(13) . .
N20 Ni5 N16 170.82(13) . .
O11 Ni5 N19 93.40(14) . .
N20 Ni5 N19 87.72(14) . .
N16 Ni5 N19 98.15(14) . .
O11 Ni5 O12 166.91(13) . .
N20 Ni5 O12 78.08(13) . .
N16 Ni5 O12 95.02(12) . .
N19 Ni5 O12 87.78(13) . .
O11 Ni5 N17 95.78(13) . .
N20 Ni5 N17 95.20(13) . .
N16 Ni5 N17 77.90(13) . .
N19 Ni5 N17 170.41(15) . .
O12 Ni5 N17 83.90(12) . .
O14 Cl1 O16 115.0(4) . .
O14 Cl1 O13 117.4(4) . .
O16 Cl1 O13 117.6(4) . .
O14 Cl1 O15 101.8(5) . .
O16 Cl1 O15 101.2(6) . .
O13 Cl1 O15 99.0(5) . .
O20 Cl2 O17 109.6(12) . .
O20 Cl2 O18 116.4(11) . .
O17 Cl2 O18 96.1(8) . .
O20 Cl2 O19 114.8(8) . .
O17 Cl2 O19 106.1(9) . .
O18 Cl2 O19 111.7(6) . .
C1 O1 Ni1 126.2(3) . .
C8 O2 Ni1 108.1(3) . .
C17 O3 Ni2 128.2(3) . .
C24 O4 Ni2 111.6(2) . .
C41 O5 Ni3 128.2(3) . .
C48 O6 Ni3 112.2(3) . .
C33 O7 Ni4 127.0(3) . .
C30 O8 Ni4 108.5(2) . .
C49 O9 Ni4 125.4(3) . 2_655
C56 O10 Ni4 109.1(3) . 2_655
C65 O11 Ni5 128.9(3) . .
C72 O12 Ni5 112.1(3) . .
C7 N1 N2 116.7(3) . .
C7 N1 Ni1 128.7(3) . .
N2 N1 Ni1 113.9(2) . .
C8 N2 N1 108.9(3) . .
C8 N2 Ni2 115.8(3) . .
N1 N2 Ni2 133.5(2) . .
C13 N3 C9 117.8(4) . .
C13 N3 Ni2 128.3(3) . .
C9 N3 Ni2 113.5(3) . .
C14 N4 N5 110.4(4) . .
C14 N4 H4 124.8 . .
N5 N4 H4 124.8 . .
C16 N5 N4 104.9(4) . .
C16 N5 Ni2 130.0(3) . .
N4 N5 Ni2 125.1(3) . .
C23 N6 N7 118.1(4) . .
C23 N6 Ni2 129.5(3) . .
N7 N6 Ni2 112.1(2) . .
C24 N7 N6 116.3(3) . .
C24 N7 H7A 128.0 . .
N6 N7 H7A 112.3 . .
C29 N8 C28 117.7(3) . .
C29 N8 Ni3 128.5(3) . .
C28 N8 Ni3 113.3(3) . .
C30 N9 N10 108.6(3) . .
C30 N9 Ni3 116.0(3) . .
N10 N9 Ni3 133.1(2) . .
C31 N10 N9 116.2(4) . .
C31 N10 Ni4 129.1(3) . .
N9 N10 Ni4 114.3(2) . .
N12 N11 C40 111.3(6) . .
N12 N11 H11A 124.4 . .
C40 N11 H11A 124.4 . .
C38 N12 N11 103.4(5) . .
C38 N12 Ni3 127.2(3) . .
N11 N12 Ni3 129.5(4) . .
C47 N13 N14 118.0(4) . .
C47 N13 Ni3 129.2(3) . .
N14 N13 Ni3 112.1(3) . .
C48 N14 N13 115.9(4) . .
C48 N14 H14A 114.6 . .
N13 N14 H14A 128.8 . .
C55 N15 N16 117.2(4) . .
C55 N15 Ni4 128.4(3) . 2_655
N16 N15 Ni4 113.8(2) . 2_655
C56 N16 N15 109.5(3) . .
C56 N16 Ni5 116.0(3) . .
N15 N16 Ni5 132.9(2) . .
C61 N17 C57 119.0(4) . .
C61 N17 Ni5 127.4(3) . .
C57 N17 Ni5 112.9(3) . .
C64 N18 N19 110.1(6) . .
C64 N18 H18A 124.9 . .
N19 N18 H18A 124.9 . .
C62 N19 N18 106.9(4) . .
C62 N19 Ni5 128.6(4) . .
N18 N19 Ni5 124.0(3) . .
C71 N20 N21 120.1(4) . .
C71 N20 Ni5 127.8(3) . .
N21 N20 Ni5 111.5(3) . .
C72 N21 N20 115.3(3) . .
C72 N21 H21A 127.6 . .
N20 N21 H21A 116.7 . .
O1 C1 C2 118.2(5) . .
O1 C1 C6 121.2(4) . .
C2 C1 C6 120.6(5) . .
C3 C2 C1 119.4(6) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 120.8(5) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 118.6(6) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C4 C5 C6 123.1(6) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C1 C6 C5 117.5(4) . .
C1 C6 C7 125.7(4) . .
C5 C6 C7 116.7(4) . .
N1 C7 C6 124.6(4) . .
N1 C7 H7 117.7 . .
C6 C7 H7 117.7 . .
O2 C8 N2 127.8(4) . .
O2 C8 C9 116.8(4) . .
N2 C8 C9 115.5(4) . .
N3 C9 C10 122.0(4) . .
N3 C9 C8 115.3(4) . .
C10 C9 C8 122.7(4) . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C10 C11 C12 117.5(4) . .
C10 C11 H11 121.3 . .
C12 C11 H11 121.3 . .
C13 C12 C11 119.0(4) . .
C13 C12 C72 124.7(4) . .
C11 C12 C72 116.0(4) . .
N3 C13 C12 122.7(4) . .
N3 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
N4 C14 C15 107.4(5) . .
N4 C14 H14 126.3 . .
C15 C14 H14 126.3 . .
C16 C15 C14 106.0(5) . .
C16 C15 H15 127.0 . .
C14 C15 H15 127.0 . .
N5 C16 C15 111.3(5) . .
N5 C16 H16 124.4 . .
C15 C16 H16 124.4 . .
O3 C17 C18 117.3(5) . .
O3 C17 C22 124.0(4) . .
C18 C17 C22 118.7(5) . .
C19 C18 C17 119.2(7) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C20 C19 C18 123.4(7) . .
C20 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
C21 C20 C19 117.4(7) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
C20 C21 C22 122.3(7) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C17 C22 C23 125.7(4) . .
C17 C22 C21 119.0(5) . .
C23 C22 C21 115.3(5) . .
N6 C23 C22 123.4(5) . .
N6 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
O4 C24 N7 121.7(4) . .
O4 C24 C25 119.9(4) . .
N7 C24 C25 118.3(4) . .
C26 C25 C29 117.8(4) . .
C26 C25 C24 119.0(4) . .
C29 C25 C24 123.0(4) . .
C27 C26 C25 120.1(4) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 118.5(4) . .
C26 C27 H27 120.8 . .
C28 C27 H27 120.8 . .
N8 C28 C27 122.9(4) . .
N8 C28 C30 115.7(3) . .
C27 C28 C30 121.3(4) . .
N8 C29 C25 122.9(4) . .
N8 C29 H29 118.5 . .
C25 C29 H29 118.5 . .
O8 C30 N9 127.5(4) . .
O8 C30 C28 117.6(4) . .
N9 C30 C28 114.9(4) . .
N10 C31 C32 124.0(4) . .
N10 C31 H31 118.0 . .
C32 C31 H31 118.0 . .
C33 C32 C37 117.9(4) . .
C33 C32 C31 126.5(4) . .
C37 C32 C31 115.6(5) . .
C34 C33 C32 120.6(5) . .
C34 C33 O7 118.3(5) . .
C32 C33 O7 121.1(4) . .
C33 C34 C35 119.0(6) . .
C33 C34 H34 120.5 . .
C35 C34 H34 120.5 . .
C36 C35 C34 120.7(6) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C37 119.8(7) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C32 121.9(6) . .
C36 C37 H37 119.1 . .
C32 C37 H37 119.1 . .
N12 C38 C39 113.2(5) . .
N12 C38 H38 123.4 . .
C39 C38 H38 123.4 . .
C40 C39 C38 106.7(6) . .
C40 C39 H39 126.7 . .
C38 C39 H39 126.7 . .
C39 C40 N11 105.5(6) . .
C39 C40 H40 127.3 . .
N11 C40 H40 127.3 . .
O5 C41 C42 118.4(5) . .
O5 C41 C46 124.5(4) . .
C42 C41 C46 117.0(5) . .
C43 C42 C41 122.7(6) . .
C43 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
C42 C43 C44 120.4(6) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C45 C44 C43 118.4(6) . .
C45 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
C44 C45 C46 123.0(6) . .
C44 C45 H45 118.5 . .
C46 C45 H45 118.5 . .
C45 C46 C41 118.5(5) . .
C45 C46 C47 117.2(5) . .
C41 C46 C47 124.4(4) . .
N13 C47 C46 123.8(4) . .
N13 C47 H47 118.1 . .
C46 C47 H47 118.1 . .
O6 C48 N14 121.5(4) . .
O6 C48 C60 120.7(4) . .
N14 C48 C60 117.8(4) . .
O9 C49 C54 122.3(4) . .
O9 C49 C50 117.4(5) . .
C54 C49 C50 120.4(5) . .
C51 C50 C49 119.2(6) . .
C51 C50 H50 120.4 . .
C49 C50 H50 120.4 . .
C52 C51 C50 120.4(5) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C51 C52 C53 122.0(6) . .
C51 C52 H52 119.0 . .
C53 C52 H52 119.0 . .
C52 C53 C54 118.8(6) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
C49 C54 C53 119.3(4) . .
C49 C54 C55 125.1(4) . .
C53 C54 C55 115.6(5) . .
N15 C55 C54 124.9(5) . .
N15 C55 H55 117.5 . .
C54 C55 H55 117.5 . .
O10 C56 N16 126.5(4) . .
O10 C56 C57 118.9(4) . .
N16 C56 C57 114.5(4) . .
N17 C57 C58 122.7(4) . .
N17 C57 C56 116.8(4) . .
C58 C57 C56 120.5(4) . .
C59 C58 C57 118.1(5) . .
C59 C58 H58 120.9 . .
C57 C58 H58 120.9 . .
C60 C59 C58 120.3(4) . .
C60 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C59 C60 C61 117.6(4) . .
C59 C60 C48 118.3(4) . .
C61 C60 C48 123.9(4) . .
N17 C61 C60 122.3(4) . .
N17 C61 H61 118.9 . .
C60 C61 H61 118.9 . .
N19 C62 C63 110.4(6) . .
N19 C62 H62 124.8 . .
C63 C62 H62 124.8 . .
C62 C63 C64 107.1(6) . .
C62 C63 H63 126.5 . .
C64 C63 H63 126.5 . .
N18 C64 C63 105.4(7) . .
N18 C64 H64 127.3 . .
C63 C64 H64 127.3 . .
O11 C65 C70 123.9(4) . .
O11 C65 C66 118.4(5) . .
C70 C65 C66 117.6(5) . .
C67 C66 C65 121.5(6) . .
C67 C66 H66 119.2 . .
C65 C66 H66 119.2 . .
C68 C67 C66 120.5(5) . .
C68 C67 H67 119.7 . .
C66 C67 H67 119.7 . .
C67 C68 C69 119.6(6) . .
C67 C68 H68 120.2 . .
C69 C68 H68 120.2 . .
C68 C69 C70 122.4(6) . .
C68 C69 H69 118.8 . .
C70 C69 H69 118.8 . .
C65 C70 C71 125.6(4) . .
C65 C70 C69 118.3(4) . .
C71 C70 C69 116.1(5) . .
N20 C71 C70 124.4(5) . .
N20 C71 H71 117.8 . .
C70 C71 H71 117.8 . .
O12 C72 N21 122.6(4) . .
O12 C72 C12 120.3(4) . .
N21 C72 C12 117.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.995(3) .
Ni1 N1 1.995(3) 2_655
Ni1 O2 2.034(3) .
Ni1 O2 2.034(3) 2_655
Ni1 O1 2.061(3) 2_655
Ni1 O1 2.061(3) .
Ni2 O3 2.002(3) .
Ni2 N6 2.020(3) .
Ni2 N5 2.068(4) .
Ni2 N2 2.075(3) .
Ni2 N3 2.102(3) .
Ni2 O4 2.110(3) .
Ni3 O5 2.003(3) .
Ni3 N13 2.014(4) .
Ni3 N12 2.064(4) .
Ni3 N9 2.074(3) .
Ni3 O6 2.095(3) .
Ni3 N8 2.121(3) .
Ni4 N15 1.981(4) 2_655
Ni4 N10 1.982(4) .
Ni4 O8 2.029(3) .
Ni4 O10 2.033(3) 2_655
Ni4 O7 2.051(3) .
Ni4 O9 2.060(3) 2_655
Ni5 O11 1.995(3) .
Ni5 N20 2.029(4) .
Ni5 N16 2.071(3) .
Ni5 N19 2.090(4) .
Ni5 O12 2.093(3) .
Ni5 N17 2.122(3) .
Cl1 O14 1.362(5) .
Cl1 O16 1.359(6) .
Cl1 O13 1.372(5) .
Cl1 O15 1.615(13) .
Cl2 O20 1.125(12) .
Cl2 O17 1.199(12) .
Cl2 O18 1.270(10) .
Cl2 O19 1.325(9) .
O1 C1 1.361(5) .
O2 C8 1.275(5) .
O3 C17 1.324(6) .
O4 C24 1.244(5) .
O5 C41 1.312(5) .
O6 C48 1.235(5) .
O7 C33 1.381(6) .
O8 C30 1.265(5) .
O9 C49 1.358(6) .
O9 Ni4 2.060(3) 2_655
O10 C56 1.260(5) .
O10 Ni4 2.033(3) 2_655
O11 C65 1.305(5) .
O12 C72 1.224(5) .
O29 O32 1.748(17) 8_455
O32 O29 1.748(17) 8_556
N1 C7 1.265(5) .
N1 N2 1.409(4) .
N2 C8 1.311(5) .
N3 C13 1.339(5) .
N3 C9 1.356(5) .
N4 C14 1.330(6) .
N4 N5 1.355(5) .
N4 H4 0.8600 .
N5 C16 1.323(6) .
N6 C23 1.283(5) .
N6 N7 1.382(4) .
N7 C24 1.325(5) .
N7 H7A 0.9494 .
N8 C29 1.333(5) .
N8 C28 1.345(5) .
N9 C30 1.311(5) .
N9 N10 1.407(4) .
N10 C31 1.280(5) .
N11 N12 1.342(6) .
N11 C40 1.385(8) .
N11 H11A 0.8600 .
N12 C38 1.331(6) .
N13 C47 1.280(5) .
N13 N14 1.381(5) .
N14 C48 1.331(5) .
N14 H14A 0.9916 .
N15 C55 1.289(5) .
N15 N16 1.410(4) .
N15 Ni4 1.981(4) 2_655
N16 C56 1.319(5) .
N17 C61 1.328(5) .
N17 C57 1.332(5) .
N18 C64 1.352(7) .
N18 N19 1.356(6) .
N18 H18A 0.8600 .
N19 C62 1.305(6) .
N20 C71 1.291(5) .
N20 N21 1.388(4) .
N21 C72 1.331(5) .
N21 H21A 0.9923 .
C1 C2 1.391(6) .
C1 C6 1.394(6) .
C2 C3 1.389(8) .
C2 H2 0.9300 .
C3 C4 1.400(9) .
C3 H3 0.9300 .
C4 C5 1.345(7) .
C4 H4A 0.9300 .
C5 C6 1.409(6) .
C5 H5 0.9300 .
C6 C7 1.451(6) .
C7 H7 0.9300 .
C8 C9 1.500(5) .
C9 C10 1.360(6) .
C10 C11 1.375(6) .
C10 H10 0.9300 .
C11 C12 1.396(6) .
C11 H11 0.9300 .
C12 C13 1.382(6) .
C12 C72 1.493(6) .
C13 H13 0.9300 .
C14 C15 1.354(8) .
C14 H14 0.9300 .
C15 C16 1.350(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.402(7) .
C17 C22 1.407(7) .
C18 C19 1.393(10) .
C18 H18 0.9300 .
C19 C20 1.381(10) .
C19 H19 0.9300 .
C20 C21 1.356(9) .
C20 H20 0.9300 .
C21 C22 1.431(7) .
C21 H21 0.9300 .
C22 C23 1.417(6) .
C23 H23 0.9300 .
C24 C25 1.481(5) .
C25 C26 1.377(6) .
C25 C29 1.387(5) .
C26 C27 1.368(6) .
C26 H26 0.9300 .
C27 C28 1.370(6) .
C27 H27 0.9300 .
C28 C30 1.512(5) .
C29 H29 0.9300 .
C31 C32 1.469(6) .
C31 H31 0.9300 .
C32 C33 1.371(7) .
C32 C37 1.381(7) .
C33 C34 1.368(6) .
C34 C35 1.412(8) .
C34 H34 0.9300 .
C35 C36 1.310(9) .
C35 H35 0.9300 .
C36 C37 1.370(7) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.343(7) .
C38 H38 0.9300 .
C39 C40 1.342(10) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.398(7) .
C41 C46 1.424(7) .
C42 C43 1.348(8) .
C42 H42 0.9300 .
C43 C44 1.397(9) .
C43 H43 0.9300 .
C44 C45 1.353(8) .
C44 H44 0.9300 .
C45 C46 1.391(7) .
C45 H45 0.9300 .
C46 C47 1.435(6) .
C47 H47 0.9300 .
C48 C60 1.475(6) .
C49 C54 1.379(7) .
C49 C50 1.408(7) .
C50 C51 1.404(8) .
C50 H50 0.9300 .
C51 C52 1.325(9) .
C51 H51 0.9300 .
C52 C53 1.407(8) .
C52 H52 0.9300 .
C53 C54 1.408(6) .
C53 H53 0.9300 .
C54 C55 1.433(6) .
C55 H55 0.9300 .
C56 C57 1.487(6) .
C57 C58 1.382(6) .
C58 C59 1.379(6) .
C58 H58 0.9300 .
C59 C60 1.377(6) .
C59 H59 0.9300 .
C60 C61 1.404(6) .
C61 H61 0.9300 .
C62 C63 1.358(10) .
C62 H62 0.9300 .
C63 C64 1.379(11) .
C63 H63 0.9300 .
C64 H64 0.9300 .
C65 C70 1.402(7) .
C65 C66 1.409(6) .
C66 C67 1.387(7) .
C66 H66 0.9300 .
C67 C68 1.353(8) .
C67 H67 0.9300 .
C68 C69 1.357(7) .
C68 H68 0.9300 .
C69 C70 1.419(7) .
C69 H69 0.9300 .
C70 C71 1.411(6) .
C71 H71 0.9300 .
