#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/23/2222391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2222391
loop_
_publ_author_name
'Wu, Huilu'
'Yun, Ruirui'
'Li, Ke'
'Wang, Kaitong'
'Huang, Xingcai'
_publ_section_title
;
 Bis[1,3-bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane]nickel(II)
 dipicrate--dimethylformamide--ethanol (1/2/0.25)
;
_journal_coeditor_code           LH2826
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_page_last               m752
_journal_paper_doi               10.1107/S1600536809021163
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ni (C30 H26 N4 O)2] (C6 H2 N3 O7)2, 2C3 H7 N O, 0.25C2 H6 O'
_chemical_formula_moiety
'C60 H52 N8 Ni O2 2+, 2(C6 H2 N3 O7 -), 2(C3 H7 N O), 0.25(C2 H6 O)'
_chemical_formula_sum            'C78.5 H71.5 N16 Ni O18.25'
_chemical_formula_weight         1589.73
_chemical_name_systematic
;
Bis[1,3-bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane]nickel(II)
dipicrate--dimethylformamide--ethanol (1/2/0.25)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6265(4)
_cell_length_b                   18.1735(5)
_cell_length_c                   26.6287(8)
_cell_measurement_reflns_used    7422
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      3.08
_cell_volume                     7673.2(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'φ and ω'
_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  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57512
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9641
_exptl_absorpt_correction_T_min  0.9484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3314
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.703
_refine_ls_extinction_coef       0.0065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         13620
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1604
_refine_ls_R_factor_gt           0.0931
_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)+(0.159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2896
_reflns_number_gt                7422
_reflns_number_total             13620
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2826.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C78.50 H71.50 N16 Ni O18.25'
_cod_database_code               2222391
_cod_database_fobs_code          2222391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.51131(4) 1.03417(4) 0.30185(3) 0.0332(3) Uani d . 1 . .
O O1 0.6244(2) 1.0747(2) 0.35372(15) 0.0425(10) Uani d . 1 . .
O O2 0.4051(2) 0.9916(2) 0.24517(16) 0.0405(10) Uani d . 1 . .
O O3 0.8696(4) 0.8778(5) 0.5346(3) 0.140(3) Uani d . 1 . .
O O4 0.8102(3) 0.9785(3) 0.4610(2) 0.0640(14) Uani d . 1 . .
O O5 0.8510(3) 0.9599(4) 0.3932(3) 0.109(3) Uani d . 1 . .
O O6 1.1420(3) 0.9104(3) 0.4209(2) 0.0726(15) Uani d . 1 . .
O O7 1.2164(2) 0.8564(3) 0.49189(19) 0.0598(13) Uani d . 1 . .
O O8 1.0962(4) 0.8107(4) 0.6320(2) 0.102(2) Uani d . 1 . .
O O9 0.9629(4) 0.7997(5) 0.6121(2) 0.118(3) Uani d . 1 . .
O O10 1.3372(3) 0.5619(2) 0.62338(16) 0.0508(11) Uani d . 1 . .
O O11 1.2770(5) 0.6866(4) 0.6542(3) 0.127(3) Uani d . 1 . .
O O12 1.2726(4) 0.7690(4) 0.5996(3) 0.102(2) Uani d . 1 . .
O O13 1.0995(3) 0.7107(3) 0.42298(18) 0.0639(14) Uani d . 1 . .
O O14 1.1353(3) 0.6130(3) 0.38853(19) 0.0774(16) Uani d . 1 . .
O O15 1.3402(4) 0.4428(3) 0.5091(3) 0.092(2) Uani d . 1 . .
O O17 0.1841(3) 0.9649(4) 0.2410(3) 0.102(2) Uani d . 1 . .
N N1 0.5890(3) 1.0487(2) 0.25471(18) 0.0349(11) Uani d . 1 . .
N N2 0.7160(3) 1.0756(3) 0.24688(18) 0.0366(11) Uani d . 1 . .
N N3 0.4864(3) 1.0455(3) 0.37249(18) 0.0372(11) Uani d . 1 . .
N N4 0.5239(3) 1.0850(3) 0.45632(19) 0.0392(12) Uani d . 1 . .
N N5 0.4393(3) 1.1266(2) 0.27307(18) 0.0362(11) Uani d . 1 . .
N N6 0.3186(3) 1.1743(2) 0.22166(18) 0.0351(11) Uani d . 1 . .
N N7 0.5244(3) 0.9208(3) 0.31261(18) 0.0382(11) Uani d . 1 . .
N N8 0.4661(3) 0.8095(2) 0.29733(19) 0.0372(11) Uani d . 1 . .
N N9 0.8613(3) 0.9548(3) 0.4406(3) 0.0603(16) Uani d . 1 . .
N N10 1.1504(3) 0.8839(3) 0.4647(2) 0.0493(14) Uani d . 1 . .
N N11 1.0251(4) 0.8202(4) 0.6018(2) 0.0683(17) Uani d . 1 . .
N N12 1.2632(4) 0.7030(3) 0.6109(2) 0.0554(15) Uani d . 1 . .
N N13 1.1364(3) 0.6518(3) 0.4264(2) 0.0558(15) Uani d . 1 . .
N N14 1.3027(4) 0.4623(3) 0.5403(3) 0.0678(19) Uani d . 1 . .
N N15 0.0523(5) 0.9466(4) 0.1851(3) 0.097(3) Uani d . 1 . .
N N16 1.2579(5) 0.3023(5) 0.4119(3) 0.093(3) Uani d . 1 . .
C C1 0.5847(3) 1.0439(3) 0.2013(2) 0.0362(13) Uani d . 1 . .
C C2 0.5181(4) 1.0263(3) 0.1569(2) 0.0437(15) Uani d . 1 . .
H H2A 0.4636 1.0152 0.1593 0.052 Uiso calc R 1 . .
C C3 0.5351(4) 1.0256(4) 0.1095(3) 0.0530(17) Uani d . 1 . .
H H3A 0.4906 1.0145 0.0785 0.064 Uiso calc R 1 . .
C C4 0.6155(4) 1.0407(4) 0.1048(3) 0.0606(19) Uani d . 1 . .
H H4A 0.6240 1.0393 0.0711 0.073 Uiso calc R 1 . .
C C5 0.6816(4) 1.0573(4) 0.1483(3) 0.0535(17) Uani d . 1 . .
H H5A 0.7364 1.0670 0.1457 0.064 Uiso calc R 1 . .
C C6 0.6648(3) 1.0594(3) 0.1960(2) 0.0401(14) Uani d . 1 . .
C C7 0.6678(3) 1.0671(3) 0.2798(2) 0.0360(13) Uani d . 1 . .
C C8 0.6983(3) 1.0797(3) 0.3371(2) 0.0401(14) Uani d . 1 . .
H H8A 0.7401 1.0418 0.3547 0.048 Uiso calc R 1 . .
H H8B 0.7247 1.1289 0.3452 0.048 Uiso calc R 1 . .
C C9 0.6348(3) 1.0839(3) 0.4085(2) 0.0397(14) Uani d . 1 . .
H H9A 0.6552 1.1340 0.4203 0.048 Uiso calc R 1 . .
H H9B 0.6751 1.0474 0.4297 0.048 Uiso calc R 1 . .
C C10 0.5476(3) 1.0716(3) 0.4128(2) 0.0390(14) Uani d . 1 . .
C C11 0.4391(3) 1.0654(3) 0.4439(2) 0.0419(14) Uani d . 1 . .
C C12 0.3829(4) 1.0674(4) 0.4726(3) 0.0501(16) Uani d . 1 . .
H H12A 0.3987 1.0845 0.5079 0.060 Uiso calc R 1 . .
C C13 0.3002(4) 1.0427(4) 0.4465(3) 0.0549(17) Uani d . 1 . .
H H13A 0.2592 1.0424 0.4649 0.066 Uiso calc R 1 . .
C C14 0.2779(4) 1.0189(4) 0.3948(3) 0.0578(19) Uani d . 1 . .
H H14A 0.2216 1.0032 0.3785 0.069 Uiso calc R 1 . .
C C15 0.3343(3) 1.0172(4) 0.3661(3) 0.0481(16) Uani d . 1 . .
H H15A 0.3178 1.0005 0.3306 0.058 Uiso calc R 1 . .
C C16 0.4165(3) 1.0407(3) 0.3909(2) 0.0385(14) Uani d . 1 . .
C C17 0.8062(3) 1.0900(3) 0.2615(3) 0.0434(15) Uani d . 1 . .
H H17A 0.8215 1.1241 0.2919 0.052 Uiso calc R 1 . .
H H17B 0.8191 1.1149 0.2318 0.052 Uiso calc R 1 . .
C C18 0.8601(3) 1.0216(3) 0.2758(2) 0.0433(15) Uani d . 1 . .
C C19 0.8303(4) 0.9522(3) 0.2611(3) 0.0555(19) Uani d . 1 . .
H H19A 0.7726 0.9453 0.2419 0.067 Uiso calc R 1 . .
C C20 0.8834(4) 0.8923(4) 0.2739(3) 0.073(2) Uani d . 1 . .
H H20A 0.8614 0.8444 0.2641 0.088 Uiso calc R 1 . .
C C21 0.9670(4) 0.9005(4) 0.3004(3) 0.069(2) Uani d . 1 . .
H H21A 1.0035 0.8591 0.3081 0.083 Uiso calc R 1 . .
C C22 0.9971(4) 0.9694(4) 0.3157(3) 0.064(2) Uani d . 1 . .
H H22A 1.0547 0.9758 0.3351 0.077 Uiso calc R 1 . .
C C23 0.9447(4) 1.0298(4) 0.3032(3) 0.0531(17) Uani d . 1 . .
H H23A 0.9669 1.0775 0.3134 0.064 Uiso calc R 1 . .
C C24 0.5730(4) 1.1241(3) 0.5046(2) 0.0438(15) Uani d . 1 . .
H H24A 0.6340 1.1190 0.5090 0.053 Uiso calc R 1 . .
H H24B 0.5615 1.1020 0.5357 0.053 Uiso calc R 1 . .
C C25 0.5496(4) 1.2041(3) 0.5010(2) 0.0413(14) Uani d . 1 . .
C C26 0.5860(4) 1.2529(4) 0.4741(3) 0.0548(17) Uani d . 1 . .
H H26A 0.6282 1.2362 0.4594 0.066 Uiso calc R 1 . .
C C27 0.5603(4) 1.3268(4) 0.4685(3) 0.0613(19) Uani d . 1 . .
H H27A 0.5846 1.3599 0.4496 0.074 Uiso calc R 1 . .
C C28 0.5001(4) 1.3513(4) 0.4903(3) 0.0496(16) Uani d . 1 . .
H H28A 0.4819 1.4011 0.4856 0.060 Uiso calc R 1 . .
C C29 0.4662(4) 1.3044(4) 0.5187(3) 0.0474(15) Uani d . 1 . .
H H29A 0.4266 1.3223 0.5350 0.057 Uiso calc R 1 . .
C C30 0.4894(4) 1.2314(4) 0.5236(2) 0.0476(15) Uani d . 1 . .
H H30A 0.4643 1.1990 0.5426 0.057 Uiso calc R 1 . .
C C31 0.4383(3) 1.2021(3) 0.2832(2) 0.0339(13) Uani d . 1 . .
C C32 0.4976(3) 1.2463(3) 0.3188(2) 0.0416(14) Uani d . 1 . .
H H32A 0.5484 1.2263 0.3414 0.050 Uiso calc R 1 . .
C C33 0.4793(4) 1.3192(3) 0.3195(3) 0.0471(15) Uani d . 1 . .
H H33A 0.5190 1.3506 0.3429 0.057 Uiso calc R 1 . .
C C34 0.4054(4) 1.3494(3) 0.2875(3) 0.0501(16) Uani d . 1 . .
H H34A 0.3956 1.4007 0.2896 0.060 Uiso calc R 1 . .
C C35 0.3449(4) 1.3062(3) 0.2524(2) 0.0438(15) Uani d . 1 . .
H H35A 0.2934 1.3263 0.2305 0.053 Uiso calc R 1 . .
C C36 0.3642(3) 1.2319(3) 0.2512(2) 0.0384(13) Uani d . 1 . .
C C37 0.3653(3) 1.1129(3) 0.2362(2) 0.0370(13) Uani d . 1 . .
C C38 0.3391(3) 1.0380(3) 0.2168(2) 0.0373(13) Uani d . 1 . .
H H38A 0.2855 1.0245 0.2235 0.045 Uiso calc R 1 . .
H H38B 0.3312 1.0345 0.1785 0.045 Uiso calc R 1 . .
C C39 0.3841(3) 0.9147(3) 0.2455(3) 0.0427(15) Uani d . 1 . .
H H39A 0.3754 0.8924 0.2104 0.051 Uiso calc R 1 . .
H H39B 0.3323 0.9079 0.2560 0.051 Uiso calc R 1 . .
C C40 0.4592(3) 0.8812(3) 0.2855(2) 0.0370(13) Uani d . 1 . .
C C41 0.5432(3) 0.8010(3) 0.3368(2) 0.0372(13) Uani d . 1 . .
C C42 0.5834(4) 0.7392(3) 0.3637(2) 0.0436(15) Uani d . 1 . .
H H42A 0.5591 0.6915 0.3569 0.052 Uiso calc R 1 . .
C C43 0.6609(4) 0.7510(3) 0.4012(2) 0.0464(15) Uani d . 1 . .
H H43A 0.6905 0.7104 0.4208 0.056 Uiso calc R 1 . .
C C44 0.6961(4) 0.8209(4) 0.4106(3) 0.0492(16) Uani d . 1 . .
H H44A 0.7491 0.8269 0.4367 0.059 Uiso calc R 1 . .
C C45 0.6564(3) 0.8816(3) 0.3832(2) 0.0425(15) Uani d . 1 . .
H H45A 0.6814 0.9291 0.3895 0.051 Uiso calc R 1 . .
C C46 0.5778(3) 0.8709(3) 0.3456(2) 0.0372(13) Uani d . 1 . .
C C47 0.2323(3) 1.1776(4) 0.1856(2) 0.0448(15) Uani d . 1 . .
H H47A 0.2219 1.1335 0.1628 0.054 Uiso calc R 1 . .
H H47B 0.2270 1.2214 0.1627 0.054 Uiso calc R 1 . .
C C48 0.1668(3) 1.1816(3) 0.2134(2) 0.0364(13) Uani d . 1 . .
C C49 0.0832(3) 1.1935(3) 0.1830(2) 0.0448(15) Uani d . 1 . .
H H49A 0.0695 1.1976 0.1458 0.054 Uiso calc R 1 . .
C C50 0.0204(4) 1.1995(4) 0.2074(3) 0.0512(17) Uani d . 1 . .
H H50A -0.0361 1.2089 0.1868 0.061 Uiso calc R 1 . .
C C51 0.0394(4) 1.1920(4) 0.2611(3) 0.0518(17) Uani d . 1 . .
H H51A -0.0038 1.1963 0.2775 0.062 Uiso calc R 1 . .
C C52 0.1227(4) 1.1780(4) 0.2915(3) 0.0543(17) Uani d . 1 . .
H H52A 0.1362 1.1730 0.3287 0.065 Uiso calc R 1 . .
C C53 0.1853(3) 1.1716(4) 0.2672(2) 0.0473(16) Uani d . 1 . .
H H53A 0.2413 1.1602 0.2877 0.057 Uiso calc R 1 . .
C C54 0.4008(3) 0.7527(3) 0.2774(3) 0.0433(15) Uani d . 1 . .
H H54A 0.4265 0.7033 0.2854 0.052 Uiso calc R 1 . .
H H54B 0.3773 0.7573 0.2387 0.052 Uiso calc R 1 . .
C C55 0.3303(3) 0.7608(3) 0.3024(2) 0.0436(15) Uani d . 1 . .
C C56 0.2494(4) 0.7785(4) 0.2713(3) 0.062(2) Uani d . 1 . .
H H56A 0.2389 0.7836 0.2344 0.074 Uiso calc R 1 . .
C C57 0.1847(5) 0.7888(5) 0.2919(4) 0.079(2) Uani d . 1 . .
H H57A 0.1294 0.7992 0.2698 0.094 Uiso calc R 1 . .
C C58 0.2010(6) 0.7840(5) 0.3444(5) 0.096(3) Uani d . 1 . .
H H58A 0.1567 0.7930 0.3593 0.115 Uiso calc R 1 . .
C C59 0.2789(6) 0.7664(6) 0.3768(4) 0.103(3) Uani d U 1 . .
H H59A 0.2888 0.7634 0.4138 0.124 Uiso calc R 1 . .
C C60 0.3432(5) 0.7531(6) 0.3552(3) 0.085(3) Uani d . 1 . .
H H60A 0.3971 0.7385 0.3773 0.102 Uiso calc R 1 . .
C C61 0.9367(4) 0.8862(4) 0.5227(3) 0.0619(19) Uani d . 1 . .
C C62 0.9366(3) 0.9175(4) 0.4735(3) 0.0503(17) Uani d . 1 . .
C C63 1.0040(4) 0.9165(3) 0.4544(3) 0.0488(16) Uani d . 1 . .
H H63A 0.9999 0.9375 0.4210 0.059 Uiso calc R 1 . .
C C64 1.0792(3) 0.8844(3) 0.4846(2) 0.0429(15) Uani d . 1 . .
C C65 1.0861(4) 0.8549(3) 0.5345(3) 0.0498(16) Uani d . 1 . .
H H65A 1.1380 0.8356 0.5562 0.060 Uiso calc R 1 . .
C C66 1.0154(4) 0.8550(4) 0.5510(3) 0.0504(16) Uani d . 1 . .
C C67 1.2866(3) 0.5803(3) 0.5798(2) 0.0400(14) Uani d . 1 . .
C C68 1.2462(3) 0.6511(3) 0.5686(2) 0.0379(13) Uani d . 1 . .
C C69 1.1993(3) 0.6749(3) 0.5199(2) 0.0411(14) Uani d . 1 . .
H H69A 1.1761 0.7231 0.5150 0.049 Uiso calc R 1 . .
C C70 1.1867(3) 0.6272(3) 0.4783(2) 0.0443(15) Uani d . 1 . .
C C71 1.2208(4) 0.5562(4) 0.4845(3) 0.0499(16) Uani d . 1 . .
H H71A 1.2119 0.5238 0.4553 0.060 Uiso calc R 1 . .
C C72 1.2668(4) 0.5351(3) 0.5333(3) 0.0458(15) Uani d . 1 . .
C C73 0.0782(11) 0.8842(10) 0.1631(7) 0.207(7) Uani d U 1 . .
H H73A 0.1389 0.8767 0.1793 0.311 Uiso calc R 1 . .
H H73B 0.0663 0.8912 0.1251 0.311 Uiso calc R 1 . .
H H73C 0.0476 0.8409 0.1696 0.311 Uiso calc R 1 . .
C C74 -0.0340(6) 0.9693(8) 0.1677(5) 0.147(6) Uani d . 1 . .
H H74A -0.0400 1.0164 0.1841 0.221 Uiso calc R 1 . .
H H74B -0.0690 0.9321 0.1776 0.221 Uiso calc R 1 . .
H H74C -0.0521 0.9751 0.1293 0.221 Uiso calc R 1 . .
C C75 0.1106(5) 0.9821(5) 0.2220(4) 0.081(3) Uani d . 1 . .
H H75A 0.0931 1.0258 0.2352 0.097 Uiso calc R 1 . .
C C76 1.2961(10) 0.2397(9) 0.4030(6) 0.194(6) Uani d U 1 . .
H H76A 1.3401 0.2521 0.3869 0.291 Uiso calc R 1 . .
H H76B 1.2542 0.2075 0.3793 0.291 Uiso calc R 1 . .
H H76C 1.3215 0.2143 0.4365 0.291 Uiso calc R 1 . .
C C77 1.2637(7) 0.3659(8) 0.3881(5) 0.146(6) Uani d . 1 . .
H H77A 1.3035 0.3605 0.3677 0.219 Uiso calc R 1 . .
H H77B 1.2838 0.4043 0.4148 0.219 Uiso calc R 1 . .
H H77C 1.2081 0.3795 0.3646 0.219 Uiso calc R 1 . .
O O16 1.3004(5) 0.4249(3) 0.5760(3) 0.115(3) Uani d . 1 . .
O O18 1.1731(9) 0.3887(8) 0.4370(6) 0.234(6) Uani d DU 1 . .
C C78 1.1980(10) 0.3238(8) 0.4439(7) 0.184(7) Uani d DU 1 . .
H H78A 1.1816 0.2906 0.4667 0.220 Uiso calc R 1 . .
C C80 0.003(2) 0.9603(17) 0.0144(13) 0.084(10) Uiso d PD 0.25 A -1
H H80A -0.0017 1.0092 -0.0017 0.126 Uiso calc PR 0.25 A -1
H H80B 0.0623 0.9459 0.0274 0.126 Uiso calc PR 0.25 A -1
H H80C -0.0211 0.9615 0.0439 0.126 Uiso calc PR 0.25 A -1
C C79 -0.046(2) 0.9045(15) -0.0266(13) 0.094(11) Uiso d PD 0.25 A -1
H H79A -0.1022 0.9258 -0.0427 0.112 Uiso calc PR 0.25 A -1
H H79B -0.0174 0.9040 -0.0545 0.112 Uiso calc PR 0.25 A -1
O O19 -0.0592(19) 0.8280(16) -0.0159(13) 0.137(11) Uiso d PD 0.25 A -1
H H19 -0.0162 0.8033 -0.0152 0.206 Uiso calc PR 0.25 A -1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Ni1 N5 . . 90.26(18) ?
N3 Ni1 N1 . . 151.23(17) ?
N5 Ni1 N1 . . 93.95(18) ?
N3 Ni1 N7 . . 90.82(19) ?
N5 Ni1 N7 . . 151.40(16) ?
N1 Ni1 N7 . . 98.69(18) ?
N3 Ni1 O2 . . 109.74(17) ?
N5 Ni1 O2 . . 76.42(15) ?
N1 Ni1 O2 . . 98.90(17) ?
N7 Ni1 O2 . . 76.34(15) ?
N3 Ni1 O1 . . 75.55(16) ?
N5 Ni1 O1 . . 105.16(16) ?
N1 Ni1 O1 . . 75.88(16) ?
N7 Ni1 O1 . . 102.77(16) ?
O2 Ni1 O1 . . 174.58(16) ?
C9 O1 C8 . . 117.2(4) ?
C9 O1 Ni1 . . 121.5(3) ?
C8 O1 Ni1 . . 120.1(3) ?
C38 O2 C39 . . 115.6(4) ?
C38 O2 Ni1 . . 121.1(3) ?
C39 O2 Ni1 . . 120.5(3) ?
C7 N1 C1 . . 105.5(5) ?
C7 N1 Ni1 . . 115.5(4) ?
C1 N1 Ni1 . . 138.9(3) ?
C7 N2 C6 . . 107.1(4) ?
C7 N2 C17 . . 127.3(5) ?
C6 N2 C17 . . 125.2(5) ?
C10 N3 C16 . . 104.8(5) ?
C10 N3 Ni1 . . 117.4(4) ?
C16 N3 Ni1 . . 137.3(4) ?
C10 N4 C11 . . 106.6(5) ?
C10 N4 C24 . . 127.1(5) ?
C11 N4 C24 . . 125.6(5) ?
C37 N5 C31 . . 105.0(4) ?
C37 N5 Ni1 . . 114.9(4) ?
C31 N5 Ni1 . . 139.7(3) ?
C37 N6 C36 . . 106.9(4) ?
C37 N6 C47 . . 126.0(5) ?
C36 N6 C47 . . 126.8(4) ?
C40 N7 C46 . . 104.7(5) ?
C40 N7 Ni1 . . 115.4(3) ?
C46 N7 Ni1 . . 139.2(4) ?
C40 N8 C41 . . 106.1(4) ?
C40 N8 C54 . . 126.4(4) ?
C41 N8 C54 . . 127.0(5) ?
O4 N9 O5 . . 122.2(6) ?
O4 N9 C62 . . 119.0(7) ?
O5 N9 C62 . . 118.8(6) ?
O7 N10 O6 . . 123.0(6) ?
O7 N10 C64 . . 118.6(6) ?
O6 N10 C64 . . 118.4(5) ?
O9 N11 O8 . . 122.1(7) ?
O9 N11 C66 . . 118.8(6) ?
O8 N11 C66 . . 119.0(7) ?
O11 N12 O12 . . 119.1(7) ?
O11 N12 C68 . . 123.6(6) ?
O12 N12 C68 . . 116.7(6) ?
O13 N13 O14 . . 123.9(6) ?
O13 N13 C70 . . 118.2(5) ?
O14 N13 C70 . . 117.9(6) ?
O16 N14 O15 . . 121.7(7) ?
O16 N14 C72 . . 121.4(8) ?
O15 N14 C72 . . 116.8(7) ?
C75 N15 C73 . . 117.1(9) ?
C75 N15 C74 . . 122.8(9) ?
C73 N15 C74 . . 120.1(11) ?
C77 N16 C76 . . 122.7(14) ?
C77 N16 C78 . . 101.1(11) ?
C76 N16 C78 . . 136.1(12) ?
C2 C1 N1 . . 131.3(5) ?
C2 C1 C6 . . 119.7(6) ?
N1 C1 C6 . . 109.1(5) ?
C3 C2 C1 . . 116.8(6) ?
C3 C2 H2A . . 121.6 ?
C1 C2 H2A . . 121.6 ?
C2 C3 C4 . . 122.9(6) ?
C2 C3 H3A . . 118.5 ?
C4 C3 H3A . . 118.5 ?
C5 C4 C3 . . 120.7(7) ?
C5 C4 H4A . . 119.6 ?
C3 C4 H4A . . 119.6 ?
C4 C5 C6 . . 116.7(6) ?
C4 C5 H5A . . 121.6 ?
C6 C5 H5A . . 121.6 ?
C5 C6 N2 . . 131.6(6) ?
C5 C6 C1 . . 123.1(5) ?
N2 C6 C1 . . 105.3(5) ?
N1 C7 N2 . . 112.9(5) ?
N1 C7 C8 . . 122.8(5) ?
N2 C7 C8 . . 124.3(5) ?
O1 C8 C7 . . 104.5(4) ?
O1 C8 H8A . . 110.9 ?
C7 C8 H8A . . 110.9 ?
O1 C8 H8B . . 110.9 ?
C7 C8 H8B . . 110.9 ?
H8A C8 H8B . . 108.9 ?
O1 C9 C10 . . 103.7(4) ?
O1 C9 H9A . . 111.0 ?
C10 C9 H9A . . 111.0 ?
O1 C9 H9B . . 111.0 ?
C10 C9 H9B . . 111.0 ?
H9A C9 H9B . . 109.0 ?
N3 C10 N4 . . 114.0(5) ?
N3 C10 C9 . . 120.9(5) ?
N4 C10 C9 . . 125.1(5) ?
C12 C11 N4 . . 132.1(6) ?
C12 C11 C16 . . 122.7(5) ?
N4 C11 C16 . . 105.2(5) ?
C11 C12 C13 . . 116.3(6) ?
C11 C12 H12A . . 121.9 ?
C13 C12 H12A . . 121.9 ?
C14 C13 C12 . . 121.1(6) ?
C14 C13 H13A . . 119.4 ?
C12 C13 H13A . . 119.4 ?
C15 C14 C13 . . 122.5(6) ?
C15 C14 H14A . . 118.8 ?
C13 C14 H14A . . 118.8 ?
C14 C15 C16 . . 117.6(6) ?
C14 C15 H15A . . 121.2 ?
C16 C15 H15A . . 121.2 ?
N3 C16 C15 . . 130.9(6) ?
N3 C16 C11 . . 109.3(5) ?
C15 C16 C11 . . 119.8(6) ?
N2 C17 C18 . . 113.8(5) ?
N2 C17 H17A . . 108.8 ?
C18 C17 H17A . . 108.8 ?
N2 C17 H17B . . 108.8 ?
C18 C17 H17B . . 108.8 ?
H17A C17 H17B . . 107.7 ?
C19 C18 C23 . . 118.2(6) ?
C19 C18 C17 . . 123.3(5) ?
C23 C18 C17 . . 118.4(5) ?
C18 C19 C20 . . 120.5(6) ?
C18 C19 H19A . . 119.8 ?
C20 C19 H19A . . 119.8 ?
C21 C20 C19 . . 121.3(7) ?
C21 C20 H20A . . 119.4 ?
C19 C20 H20A . . 119.4 ?
C20 C21 C22 . . 118.6(7) ?
C20 C21 H21A . . 120.7 ?
C22 C21 H21A . . 120.7 ?
C21 C22 C23 . . 120.7(6) ?
C21 C22 H22A . . 119.6 ?
C23 C22 H22A . . 119.6 ?
C22 C23 C18 . . 120.6(6) ?
C22 C23 H23A . . 119.7 ?
C18 C23 H23A . . 119.7 ?
N4 C24 C25 . . 110.3(4) ?
N4 C24 H24A . . 109.6 ?
C25 C24 H24A . . 109.6 ?
N4 C24 H24B . . 109.6 ?
C25 C24 H24B . . 109.6 ?
H24A C24 H24B . . 108.1 ?
C26 C25 C30 . . 118.3(6) ?
C26 C25 C24 . . 120.4(6) ?
C30 C25 C24 . . 121.3(6) ?
C25 C26 C27 . . 120.0(6) ?
C25 C26 H26A . . 120.0 ?
C27 C26 H26A . . 120.0 ?
C28 C27 C26 . . 120.2(7) ?
C28 C27 H27A . . 119.9 ?
C26 C27 H27A . . 119.9 ?
C29 C28 C27 . . 120.3(6) ?
C29 C28 H28A . . 119.9 ?
C27 C28 H28A . . 119.9 ?
C28 C29 C30 . . 120.2(6) ?
C28 C29 H29A . . 119.9 ?
C30 C29 H29A . . 119.9 ?
C29 C30 C25 . . 121.0(6) ?
C29 C30 H30A . . 119.5 ?
C25 C30 H30A . . 119.5 ?
C36 C31 C32 . . 120.6(5) ?
C36 C31 N5 . . 109.0(5) ?
C32 C31 N5 . . 130.3(5) ?
C33 C32 C31 . . 117.0(5) ?
C33 C32 H32A . . 121.5 ?
C31 C32 H32A . . 121.5 ?
C32 C33 C34 . . 122.6(6) ?
C32 C33 H33A . . 118.7 ?
C34 C33 H33A . . 118.7 ?
C33 C34 C35 . . 121.3(6) ?
C33 C34 H34A . . 119.3 ?
C35 C34 H34A . . 119.3 ?
C34 C35 C36 . . 115.9(5) ?
C34 C35 H35A . . 122.0 ?
C36 C35 H35A . . 122.0 ?
C31 C36 N6 . . 106.7(5) ?
C31 C36 C35 . . 122.4(5) ?
N6 C36 C35 . . 130.8(5) ?
N5 C37 N6 . . 112.2(5) ?
N5 C37 C38 . . 122.3(5) ?
N6 C37 C38 . . 125.4(4) ?
O2 C38 C37 . . 105.3(4) ?
O2 C38 H38A . . 110.7 ?
C37 C38 H38A . . 110.7 ?
O2 C38 H38B . . 110.7 ?
C37 C38 H38B . . 110.7 ?
H38A C38 H38B . . 108.8 ?
O2 C39 C40 . . 104.2(4) ?
O2 C39 H39A . . 110.9 ?
C40 C39 H39A . . 110.9 ?
O2 C39 H39B . . 110.9 ?
C40 C39 H39B . . 110.9 ?
H39A C39 H39B . . 108.9 ?
N7 C40 N8 . . 113.8(5) ?
N7 C40 C39 . . 122.5(5) ?
N8 C40 C39 . . 123.7(5) ?
C46 C41 C42 . . 122.9(5) ?
C46 C41 N8 . . 105.5(5) ?
C42 C41 N8 . . 131.6(5) ?
C43 C42 C41 . . 116.3(5) ?
C43 C42 H42A . . 121.8 ?
C41 C42 H42A . . 121.8 ?
C42 C43 C44 . . 121.4(6) ?
C42 C43 H43A . . 119.3 ?
C44 C43 H43A . . 119.3 ?
C45 C44 C43 . . 121.9(5) ?
C45 C44 H44A . . 119.1 ?
C43 C44 H44A . . 119.1 ?
C44 C45 C46 . . 117.6(5) ?
C44 C45 H45A . . 121.2 ?
C46 C45 H45A . . 121.2 ?
N7 C46 C41 . . 109.8(5) ?
N7 C46 C45 . . 130.2(5) ?
C41 C46 C45 . . 120.0(5) ?
N6 C47 C48 . . 113.2(5) ?
N6 C47 H47A . . 108.9 ?
C48 C47 H47A . . 108.9 ?
N6 C47 H47B . . 108.9 ?
C48 C47 H47B . . 108.9 ?
H47A C47 H47B . . 107.8 ?
C53 C48 C49 . . 119.4(5) ?
C53 C48 C47 . . 122.7(5) ?
C49 C48 C47 . . 117.9(5) ?
C50 C49 C48 . . 119.9(6) ?
C50 C49 H49A . . 120.1 ?
C48 C49 H49A . . 120.1 ?
C51 C50 C49 . . 120.5(6) ?
C51 C50 H50A . . 119.8 ?
C49 C50 H50A . . 119.8 ?
C50 C51 C52 . . 119.8(6) ?
C50 C51 H51A . . 120.1 ?
C52 C51 H51A . . 120.1 ?
C53 C52 C51 . . 119.7(6) ?
C53 C52 H52A . . 120.2 ?
C51 C52 H52A . . 120.2 ?
C48 C53 C52 . . 120.6(5) ?
C48 C53 H53A . . 119.7 ?
C52 C53 H53A . . 119.7 ?
N8 C54 C55 . . 110.9(5) ?
N8 C54 H54A . . 109.5 ?
C55 C54 H54A . . 109.5 ?
N8 C54 H54B . . 109.5 ?
C55 C54 H54B . . 109.5 ?
H54A C54 H54B . . 108.1 ?
C60 C55 C56 . . 117.5(7) ?
C60 C55 C54 . . 122.6(6) ?
C56 C55 C54 . . 119.9(6) ?
C57 C56 C55 . . 122.3(8) ?
C57 C56 H56A . . 118.9 ?
C55 C56 H56A . . 118.9 ?
C58 C57 C56 . . 118.3(8) ?
C58 C57 H57A . . 120.8 ?
C56 C57 H57A . . 120.8 ?
C57 C58 C59 . . 122.1(9) ?
C57 C58 H58A . . 119.0 ?
C59 C58 H58A . . 119.0 ?
C58 C59 C60 . . 119.1(9) ?
C58 C59 H59A . . 120.5 ?
C60 C59 H59A . . 120.5 ?
C55 C60 C59 . . 120.7(7) ?
C55 C60 H60A . . 119.7 ?
C59 C60 H60A . . 119.7 ?
O3 C61 C66 . . 124.4(7) ?
O3 C61 C62 . . 121.6(7) ?
C66 C61 C62 . . 113.2(6) ?
C63 C62 C61 . . 124.2(6) ?
C63 C62 N9 . . 115.8(6) ?
C61 C62 N9 . . 120.0(6) ?
C62 C63 C64 . . 119.1(6) ?
C62 C63 H63A . . 120.5 ?
C64 C63 H63A . . 120.5 ?
C63 C64 C65 . . 120.6(6) ?
C63 C64 N10 . . 119.2(6) ?
C65 C64 N10 . . 120.2(5) ?
C66 C65 C64 . . 117.9(6) ?
C66 C65 H65A . . 121.0 ?
C64 C65 H65A . . 121.0 ?
C65 C66 C61 . . 124.9(6) ?
C65 C66 N11 . . 115.4(6) ?
C61 C66 N11 . . 119.6(6) ?
O10 C67 C72 . . 124.0(5) ?
O10 C67 C68 . . 124.7(6) ?
C72 C67 C68 . . 111.1(5) ?
C69 C68 N12 . . 117.4(5) ?
C69 C68 C67 . . 125.2(5) ?
N12 C68 C67 . . 117.2(5) ?
C68 C69 C70 . . 118.1(5) ?
C68 C69 H69A . . 121.0 ?
C70 C69 H69A . . 121.0 ?
C69 C70 C71 . . 122.0(5) ?
C69 C70 N13 . . 118.5(5) ?
C71 C70 N13 . . 119.5(6) ?
C72 C71 C70 . . 117.8(6) ?
C72 C71 H71A . . 121.1 ?
C70 C71 H71A . . 121.1 ?
C71 C72 C67 . . 125.7(6) ?
C71 C72 N14 . . 118.5(6) ?
C67 C72 N14 . . 115.8(5) ?
N15 C73 H73A . . 109.5 ?
N15 C73 H73B . . 109.5 ?
H73A C73 H73B . . 109.5 ?
N15 C73 H73C . . 109.5 ?
H73A C73 H73C . . 109.5 ?
H73B C73 H73C . . 109.5 ?
N15 C74 H74A . . 109.5 ?
N15 C74 H74B . . 109.5 ?
H74A C74 H74B . . 109.5 ?
N15 C74 H74C . . 109.5 ?
H74A C74 H74C . . 109.5 ?
H74B C74 H74C . . 109.5 ?
O17 C75 N15 . . 127.2(9) ?
O17 C75 H75A . . 116.4 ?
N15 C75 H75A . . 116.4 ?
N16 C76 H76A . . 109.5 ?
N16 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
N16 C76 H76C . . 109.5 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
N16 C77 H77A . . 109.5 ?
N16 C77 H77B . . 109.5 ?
H77A C77 H77B . . 109.5 ?
N16 C77 H77C . . 109.5 ?
H77A C77 H77C . . 109.5 ?
H77B C77 H77C . . 109.5 ?
O18 C78 N16 . . 113.5(16) ?
O18 C78 H78A . . 123.2 ?
N16 C78 H78A . . 123.2 ?
C79 C80 H80A . . 109.5 ?
C79 C80 H80B . . 109.5 ?
H80A C80 H80B . . 109.5 ?
C79 C80 H80C . . 109.5 ?
H80A C80 H80C . . 109.5 ?
H80B C80 H80C . . 109.5 ?
O19 C79 C80 . . 125(3) ?
O19 C79 H79A . . 106.1 ?
C80 C79 H79A . . 106.1 ?
O19 C79 H79B . . 106.1 ?
C80 C79 H79B . . 106.1 ?
H79A C79 H79B . . 106.3 ?
C79 O19 H19 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N3 . 2.055(5) ?
Ni1 N5 . 2.070(5) ?
Ni1 N1 . 2.072(5) ?
Ni1 N7 . 2.082(5) ?
Ni1 O2 . 2.096(4) ?
Ni1 O1 . 2.103(4) ?
O1 C9 . 1.425(7) ?
O1 C8 . 1.429(7) ?
O2 C38 . 1.410(6) ?
O2 C39 . 1.440(6) ?
O3 C61 . 1.257(9) ?
O4 N9 . 1.215(7) ?
O5 N9 . 1.225(8) ?
O6 N10 . 1.232(7) ?
O7 N10 . 1.224(6) ?
O8 N11 . 1.225(7) ?
O9 N11 . 1.207(8) ?
O10 C67 . 1.257(6) ?
O11 N12 . 1.146(8) ?
O12 N12 . 1.259(8) ?
O13 N13 . 1.224(7) ?
O14 N13 . 1.226(7) ?
O15 N14 . 1.231(9) ?
O17 C75 . 1.214(9) ?
N1 C7 . 1.322(6) ?
N1 C1 . 1.405(7) ?
N2 C7 . 1.362(7) ?
N2 C6 . 1.397(7) ?
N2 C17 . 1.455(6) ?
N3 C10 . 1.325(7) ?
N3 C16 . 1.393(7) ?
N4 C10 . 1.354(8) ?
N4 C11 . 1.394(7) ?
N4 C24 . 1.481(7) ?
N5 C37 . 1.347(6) ?
N5 C31 . 1.400(7) ?
N6 C37 . 1.348(7) ?
N6 C36 . 1.389(7) ?
N6 C47 . 1.468(6) ?
N7 C40 . 1.320(7) ?
N7 C46 . 1.384(7) ?
N8 C40 . 1.339(7) ?
N8 C41 . 1.399(7) ?
N8 C54 . 1.475(7) ?
N9 C62 . 1.461(8) ?
N10 C64 . 1.434(8) ?
N11 C66 . 1.457(9) ?
N12 C68 . 1.429(8) ?
N13 C70 . 1.454(7) ?
N14 O16 . 1.178(9) ?
N14 C72 . 1.442(8) ?
N15 C75 . 1.321(11) ?
N15 C73 . 1.403(17) ?
N15 C74 . 1.430(11) ?
N16 C77 . 1.334(12) ?
N16 C76 . 1.357(15) ?
N16 C78 . 1.545(19) ?
C1 C2 . 1.392(8) ?
C1 C6 . 1.409(8) ?
C2 C3 . 1.375(9) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.406(9) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.369(9) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.382(9) ?
C5 H5A . 0.9500 ?
C7 C8 . 1.476(8) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.505(8) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C11 C12 . 1.373(9) ?
C11 C16 . 1.421(8) ?
C12 C13 . 1.415(9) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.383(10) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.378(9) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.393(8) ?
C15 H15A . 0.9500 ?
C17 C18 . 1.513(8) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.368(8) ?
C18 C23 . 1.384(8) ?
C19 C20 . 1.379(9) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.364(9) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.364(10) ?
C21 H21A . 0.9500 ?
C22 C23 . 1.378(9) ?
C22 H22A . 0.9500 ?
C23 H23A . 0.9500 ?
C24 C25 . 1.500(8) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.388(9) ?
C25 C30 . 1.403(8) ?
C26 C27 . 1.403(9) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.374(9) ?
C27 H27A . 0.9500 ?
C28 C29 . 1.366(9) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.378(9) ?
C29 H29A . 0.9500 ?
C30 H30A . 0.9500 ?
C31 C36 . 1.381(7) ?
C31 C32 . 1.396(7) ?
C32 C33 . 1.361(8) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.381(8) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.392(8) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.392(8) ?
C35 H35A . 0.9500 ?
C37 C38 . 1.475(8) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.504(8) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C41 C46 . 1.384(8) ?
C41 C42 . 1.392(8) ?
C42 C43 . 1.389(8) ?
C42 H42A . 0.9500 ?
C43 C44 . 1.390(9) ?
C43 H43A . 0.9500 ?
C44 C45 . 1.379(8) ?
C44 H44A . 0.9500 ?
C45 C46 . 1.400(7) ?
C45 H45A . 0.9500 ?
C47 C48 . 1.491(8) ?
C47 H47A . 0.9900 ?
C47 H47B . 0.9900 ?
C48 C53 . 1.385(8) ?
C48 C49 . 1.398(7) ?
C49 C50 . 1.390(9) ?
C49 H49A . 0.9500 ?
C50 C51 . 1.377(9) ?
C50 H50A . 0.9500 ?
C51 C52 . 1.400(8) ?
C51 H51A . 0.9500 ?
C52 C53 . 1.386(9) ?
C52 H52A . 0.9500 ?
C53 H53A . 0.9500 ?
C54 C55 . 1.520(8) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 C60 . 1.364(9) ?
C55 C56 . 1.389(8) ?
C56 C57 . 1.358(11) ?
C56 H56A . 0.9500 ?
C57 C58 . 1.344(13) ?
C57 H57A . 0.9500 ?
C58 C59 . 1.360(13) ?
C58 H58A . 0.9500 ?
C59 C60 . 1.380(12) ?
C59 H59A . 0.9500 ?
C60 H60A . 0.9500 ?
C61 C66 . 1.417(9) ?
C61 C62 . 1.427(9) ?
C62 C63 . 1.364(9) ?
C63 C64 . 1.394(8) ?
C63 H63A . 0.9500 ?
C64 C65 . 1.406(9) ?
C65 C66 . 1.373(9) ?
C65 H65A . 0.9500 ?
C67 C72 . 1.439(8) ?
C67 C68 . 1.440(8) ?
C68 C69 . 1.368(7) ?
C69 C70 . 1.372(8) ?
C69 H69A . 0.9500 ?
C70 C71 . 1.399(8) ?
C71 C72 . 1.351(9) ?
C71 H71A . 0.9500 ?
C73 H73A . 0.9800 ?
C73 H73B . 0.9800 ?
C73 H73C . 0.9800 ?
C74 H74A . 0.9800 ?
C74 H74B . 0.9800 ?
C74 H74C . 0.9800 ?
C75 H75A . 0.9500 ?
C76 H76A . 0.9800 ?
C76 H76B . 0.9800 ?
C76 H76C . 0.9800 ?
C77 H77A . 0.9800 ?
C77 H77B . 0.9800 ?
C77 H77C . 0.9800 ?
O18 C78 . 1.245(3) ?
C78 H78A . 0.9500 ?
C80 C79 . 1.530(3) ?
C80 H80A . 0.9800 ?
C80 H80B . 0.9800 ?
C80 H80C . 0.9800 ?
C79 O19 . 1.450(3) ?
C79 H79A . 0.9900 ?
C79 H79B . 0.9900 ?
O19 H19 . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2A O10 4_475 0.95 2.47 3.286(8) 144
C8 H8A O5 . 0.99 2.35 3.337(9) 173
C8 H8B O12 3_776 0.99 2.36 3.185(9) 140
C9 H9A O12 3_776 0.99 2.28 3.125(9) 142
C9 H9B O4 . 0.99 2.49 3.417(7) 156
C17 H17A O8 3_776 0.99 2.39 3.341(9) 161
C38 H38A O17 . 0.99 2.17 3.134(8) 164
C38 H38B O10 4_475 0.99 2.31 3.072(7) 133
C39 H39A O10 4_475 0.99 2.36 3.137(9) 135
C39 H39A O11 4_475 0.99 2.35 3.141(10) 137
C43 H43A O16 3_766 0.95 2.46 3.281(8) 144
C56 H56A O11 4_475 0.95 2.46 3.346(11) 155
C65 H65A O12 . 0.95 2.50 3.438(10) 169
C77 H77B O15 . 0.98 2.50 3.389(15) 150
