#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500733.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_4500733
loop_
_publ_author_name
'Meng, Xian-Rui'
'Zhong, Di-Chang'
'Jiang, Long'
'Li, Huan-Yong'
'Lu, Tong-Bu'
_publ_section_title
;
 Unprecedented Tuning of Structures and Gas Sorption Properties of Two 2D
 Nickel Metal−Organic Frameworks via Altering the Positions of
 Fluorine Atoms in Azamacrocyclic Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2020
_journal_paper_doi               10.1021/cg2002157
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C93 H125 F6 N21 Ni3 O16'
_chemical_formula_weight         2083.27
_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                112.489(3)
_cell_angle_beta                 92.471(3)
_cell_angle_gamma                102.115(3)
_cell_formula_units_Z            2
_cell_length_a                   16.5659(6)
_cell_length_b                   17.3791(5)
_cell_length_c                   18.8432(6)
_cell_measurement_reflns_used    3431
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      61.43
_cell_measurement_theta_min      2.77
_cell_volume                     4854.8(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34157
_diffrn_reflns_theta_full        61.24
_diffrn_reflns_theta_max         61.24
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.6937
_exptl_absorpt_correction_T_min  0.6236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         14739
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0724P)²+2.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                12383
_reflns_number_total             14739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2002157_si_002.cif
_cod_data_source_block           2
_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 2.4.1 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-1
_cod_database_code               4500733
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39099(19) 0.0371(2) 0.11087(18) 0.0384(7) Uani 1 1 d . . .
H1A H 0.3888 0.0521 0.0652 0.046 Uiso 1 1 calc R . .
H1B H 0.3555 0.0674 0.1472 0.046 Uiso 1 1 calc R . .
C2 C 0.35959(18) -0.05984(19) 0.08544(16) 0.0338(7) Uani 1 1 d . . .
H2A H 0.3007 -0.0789 0.0611 0.041 Uiso 1 1 calc R . .
H2B H 0.3932 -0.0902 0.0470 0.041 Uiso 1 1 calc R . .
C3 C 0.35339(17) -0.17266(17) 0.13661(15) 0.0291(6) Uani 1 1 d . . .
H3A H 0.2960 -0.2023 0.1096 0.035 Uiso 1 1 calc R . .
H3B H 0.3924 -0.1959 0.1005 0.035 Uiso 1 1 calc R . .
C4 C 0.30389(17) -0.17326(19) 0.25923(16) 0.0321(6) Uani 1 1 d . . .
H4A H 0.3091 -0.1105 0.2819 0.038 Uiso 1 1 calc R . .
H4B H 0.3175 -0.1902 0.3020 0.038 Uiso 1 1 calc R . .
C5 C 0.21520(17) -0.21840(17) 0.22290(15) 0.0274(6) Uani 1 1 d . . .
C6 C 0.16123(18) -0.17706(18) 0.20242(16) 0.0312(6) Uani 1 1 d . . .
H6 H 0.1804 -0.1180 0.2120 0.037 Uiso 1 1 calc R . .
C7 C 0.07959(18) -0.22002(19) 0.16810(16) 0.0336(7) Uani 1 1 d . . .
H7 H 0.0435 -0.1902 0.1550 0.040 Uiso 1 1 calc R . .
C8 C 0.05108(18) -0.30598(19) 0.15313(17) 0.0365(7) Uani 1 1 d . . .
H8 H -0.0041 -0.3357 0.1283 0.044 Uiso 1 1 calc R . .
C9 C 0.10270(18) -0.34874(19) 0.17419(19) 0.0391(7) Uani 1 1 d . . .
H9 H 0.0837 -0.4078 0.1647 0.047 Uiso 1 1 calc R . .
C10 C 0.18230(17) -0.30360(18) 0.20919(17) 0.0320(6) Uani 1 1 d . . .
C11 C 0.44960(17) -0.16681(18) 0.24233(18) 0.0337(7) Uani 1 1 d . . .
H11A H 0.4867 -0.1865 0.2029 0.040 Uiso 1 1 calc R . .
H11B H 0.4528 -0.1960 0.2780 0.040 Uiso 1 1 calc R . .
C12 C 0.56739(18) -0.0452(2) 0.32687(17) 0.0364(7) Uani 1 1 d . . .
H12A H 0.6041 -0.0737 0.2908 0.044 Uiso 1 1 calc R . .
H12B H 0.5695 -0.0613 0.3718 0.044 Uiso 1 1 calc R . .
C13 C 0.59636(18) 0.05155(19) 0.35380(16) 0.0370(7) Uani 1 1 d . . .
H13A H 0.5610 0.0801 0.3914 0.044 Uiso 1 1 calc R . .
H13B H 0.6547 0.0719 0.3796 0.044 Uiso 1 1 calc R . .
C14 C 0.60097(18) 0.16514(18) 0.30292(17) 0.0359(7) Uani 1 1 d . E .
H14A H 0.5580 0.1862 0.3348 0.043 Uiso 1 1 calc R . .
H14B H 0.6562 0.1974 0.3339 0.043 Uiso 1 1 calc R . .
C15 C 0.66102(19) 0.1629(2) 0.18477(19) 0.0396(7) Uani 1 1 d . E .
H15A H 0.6522 0.1774 0.1395 0.047 Uiso 1 1 calc R . .
H15B H 0.6580 0.1006 0.1652 0.047 Uiso 1 1 calc R . .
C16 C 0.7456(2) 0.2126(2) 0.22942(19) 0.0413(8) Uani 1 1 d . . .
C18 C 0.8726(3) 0.2261(4) 0.3056(2) 0.0724(13) Uani 1 1 d . . .
H18 H 0.9068 0.2009 0.3275 0.087 Uiso 1 1 calc R A 1
C19 C 0.8978(3) 0.3117(4) 0.3169(3) 0.0910(19) Uani 1 1 d . E .
H19 H 0.9492 0.3461 0.3483 0.109 Uiso 1 1 calc R . .
C20 C 0.8491(3) 0.3480(3) 0.2829(3) 0.0846(17) Uani 1 1 d . . .
H20 H 0.8671 0.4061 0.2889 0.102 Uiso 1 1 calc R B 1
C22 C 0.51262(19) 0.15837(19) 0.1913(2) 0.0415(8) Uani 1 1 d . E .
H22A H 0.5147 0.1847 0.1529 0.050 Uiso 1 1 calc R . .
H22B H 0.4740 0.1821 0.2276 0.050 Uiso 1 1 calc R . .
C23 C 0.34181(17) 0.51352(18) 0.70410(17) 0.0322(6) Uani 1 1 d . . .
H23A H 0.2913 0.5314 0.7236 0.039 Uiso 1 1 calc R . .
H23B H 0.3242 0.4594 0.6571 0.039 Uiso 1 1 calc R . .
C24 C 0.39664(18) 0.58308(19) 0.68473(18) 0.0347(7) Uani 1 1 d . . .
H24A H 0.3659 0.5923 0.6436 0.042 Uiso 1 1 calc R . .
H24B H 0.4122 0.6378 0.7313 0.042 Uiso 1 1 calc R . .
C25 C 0.54264(17) 0.62575(18) 0.65822(17) 0.0312(6) Uani 1 1 d . . .
H25A H 0.5231 0.6516 0.6242 0.037 Uiso 1 1 calc R . .
H25B H 0.5572 0.6710 0.7115 0.037 Uiso 1 1 calc R . .
C26 C 0.61111(17) 0.54943(19) 0.54856(16) 0.0314(6) Uani 1 1 d . . .
H26A H 0.5778 0.5730 0.5208 0.038 Uiso 1 1 calc R . .
H26B H 0.5820 0.4887 0.5351 0.038 Uiso 1 1 calc R . .
C27 C 0.69660(18) 0.55347(19) 0.52232(16) 0.0322(7) Uani 1 1 d . . .
C28 C 0.74153(19) 0.6272(2) 0.51524(17) 0.0383(7) Uani 1 1 d . . .
H28 H 0.7190 0.6761 0.5288 0.046 Uiso 1 1 calc R . .
C29 C 0.8181(2) 0.6302(2) 0.48890(19) 0.0471(9) Uani 1 1 d . . .
H29 H 0.8471 0.6806 0.4837 0.057 Uiso 1 1 calc R . .
C30 C 0.8524(2) 0.5613(3) 0.4702(2) 0.0547(10) Uani 1 1 d . . .
H30 H 0.9049 0.5640 0.4516 0.066 Uiso 1 1 calc R . .
C31 C 0.8115(2) 0.4879(3) 0.4782(2) 0.0579(10) Uani 1 1 d . . .
H31 H 0.8354 0.4400 0.4665 0.069 Uiso 1 1 calc R . .
C32 C 0.7343(2) 0.4865(2) 0.5039(2) 0.0462(8) Uani 1 1 d . . .
C33 C 0.66123(16) 0.56804(17) 0.68039(15) 0.0264(6) Uani 1 1 d . . .
H33A H 0.6734 0.6122 0.7342 0.032 Uiso 1 1 calc R . .
H33B H 0.7151 0.5610 0.6614 0.032 Uiso 1 1 calc R . .
C34 C 0.66228(16) 0.45196(18) 0.72535(16) 0.0294(6) Uani 1 1 d . . .
H34A H 0.6917 0.4990 0.7746 0.035 Uiso 1 1 calc R . .
H34B H 0.7043 0.4261 0.6951 0.035 Uiso 1 1 calc R . .
C35 C 0.60094(17) 0.38417(19) 0.74201(17) 0.0313(6) Uani 1 1 d . . .
H35A H 0.5738 0.3356 0.6928 0.038 Uiso 1 1 calc R . .
H35B H 0.6306 0.3619 0.7737 0.038 Uiso 1 1 calc R . .
C36 C 0.34952(16) 0.42927(18) 0.78452(15) 0.0283(6) Uani 1 1 d . F .
H36A H 0.3029 0.4457 0.8131 0.034 Uiso 1 1 calc R . .
H36B H 0.3254 0.3784 0.7360 0.034 Uiso 1 1 calc R . .
C37 C 0.43501(19) 0.4697(2) 0.91001(17) 0.0434(8) Uani 1 1 d . F .
H37A H 0.4581 0.5258 0.9075 0.052 Uiso 1 1 calc R . .
H37B H 0.4812 0.4533 0.9313 0.052 Uiso 1 1 calc R . .
C38 C 0.37037(18) 0.4800(2) 0.96473(16) 0.0345(7) Uani 1 1 d . . .
C40 C 0.3057(2) 0.5706(2) 1.0656(2) 0.0474(8) Uani 1 1 d . . .
H40 H 0.3007 0.6266 1.0971 0.057 Uiso 1 1 calc R C 1
C41 C 0.2584(2) 0.4994(2) 1.07333(18) 0.0474(8) Uani 1 1 d . F .
H41 H 0.2195 0.5061 1.1095 0.057 Uiso 1 1 calc R . .
C42 C 0.2677(3) 0.4186(2) 1.0285(2) 0.0581(10) Uani 1 1 d . . .
H42 H 0.2363 0.3694 1.0343 0.070 Uiso 1 1 calc R D 1
C44 C 0.46555(18) 0.36440(19) 0.79352(18) 0.0355(7) Uani 1 1 d . F .
H44A H 0.4400 0.3198 0.7417 0.043 Uiso 1 1 calc R . .
H44B H 0.4856 0.3353 0.8243 0.043 Uiso 1 1 calc R . .
C45 C -0.06634(18) -0.01780(18) 0.35144(15) 0.0333(7) Uani 1 1 d . . .
H45A H -0.0707 0.0062 0.3119 0.040 Uiso 1 1 calc R . .
H45B H -0.1210 -0.0562 0.3482 0.040 Uiso 1 1 calc R . .
C46 C 0.00035(18) -0.06787(18) 0.33670(15) 0.0320(7) Uani 1 1 d . . .
H46A H -0.0144 -0.1164 0.2852 0.038 Uiso 1 1 calc R . .
H46B H 0.0546 -0.0302 0.3375 0.038 Uiso 1 1 calc R . .
C47 C 0.07880(18) -0.13766(18) 0.39950(16) 0.0324(7) Uani 1 1 d . . .
H47A H 0.0729 -0.1888 0.3504 0.039 Uiso 1 1 calc R . .
H47B H 0.1301 -0.0951 0.4019 0.039 Uiso 1 1 calc R . .
C48 C 0.0217(2) -0.23488(19) 0.46208(18) 0.0407(7) Uani 1 1 d U . .
H48A H -0.0329 -0.2217 0.4561 0.049 Uiso 1 1 calc R . .
H48B H 0.0281 -0.2409 0.5120 0.049 Uiso 1 1 calc R . .
C49 C 0.0225(2) -0.3189(2) 0.39676(19) 0.0440(7) Uani 1 1 d U . .
C50 C -0.0426(3) -0.3577(2) 0.3341(2) 0.0628(9) Uani 1 1 d U . .
H50 H -0.0851 -0.3292 0.3316 0.075 Uiso 1 1 calc R . .
C51 C -0.0449(4) -0.4367(3) 0.2763(3) 0.0850(12) Uani 1 1 d U . .
H51 H -0.0895 -0.4637 0.2347 0.102 Uiso 1 1 calc R . .
C52 C 0.0159(4) -0.4744(3) 0.2797(3) 0.0903(13) Uani 1 1 d U . .
H52 H 0.0141 -0.5277 0.2382 0.108 Uiso 1 1 calc R . .
C53 C 0.0815(3) -0.4426(3) 0.3384(3) 0.0841(11) Uani 1 1 d U . .
H53 H 0.1233 -0.4722 0.3393 0.101 Uiso 1 1 calc R . .
C54 C 0.0816(3) -0.3619(3) 0.3975(3) 0.0653(9) Uani 1 1 d U . .
C55 C -0.11145(19) 0.09364(19) 0.45927(17) 0.0355(7) Uani 1 1 d . . .
H55A H -0.1303 0.1166 0.4226 0.043 Uiso 1 1 calc R . .
H55B H -0.1591 0.0493 0.4608 0.043 Uiso 1 1 calc R . .
C56 C 0.97896(17) 1.05791(18) 1.15940(15) 0.0300(6) Uani 1 1 d . . .
H56A H 0.9244 1.0175 1.1525 0.036 Uiso 1 1 calc R . .
H56B H 0.9877 1.1046 1.2118 0.036 Uiso 1 1 calc R . .
C57 C 1.04824(17) 1.01132(18) 1.15083(15) 0.0313(6) Uani 1 1 d . . .
H57A H 1.1030 1.0524 1.1605 0.038 Uiso 1 1 calc R . .
H57B H 1.0477 0.9850 1.1891 0.038 Uiso 1 1 calc R . .
C58 C 1.10869(17) 0.90837(18) 1.04871(17) 0.0310(6) Uani 1 1 d . . .
H58A H 1.1570 0.9560 1.0546 0.037 Uiso 1 1 calc R . .
H58B H 1.1226 0.8822 1.0845 0.037 Uiso 1 1 calc R . .
C59 C 1.03916(19) 0.76174(18) 0.9562(2) 0.0405(7) Uani 1 1 d . . .
H59A H 1.0002 0.7433 0.9081 0.049 Uiso 1 1 calc R . .
H59B H 1.0057 0.7688 0.9996 0.049 Uiso 1 1 calc R . .
C60 C 1.0845(2) 0.69208(18) 0.94837(17) 0.0364(7) Uani 1 1 d . . .
C61 C 1.0420(2) 0.6145(2) 0.94833(19) 0.0466(8) Uani 1 1 d . . .
C62 C 1.0775(3) 0.5477(2) 0.9408(2) 0.0602(11) Uani 1 1 d . . .
H62 H 1.0458 0.4959 0.9418 0.072 Uiso 1 1 calc R . .
C63 C 1.1607(3) 0.5582(2) 0.9317(2) 0.0677(12) Uani 1 1 d . . .
H63 H 1.1870 0.5129 0.9259 0.081 Uiso 1 1 calc R . .
C64 C 1.2061(3) 0.6341(3) 0.9310(2) 0.0612(10) Uani 1 1 d . . .
H64 H 1.2633 0.6410 0.9243 0.073 Uiso 1 1 calc R . .
C65 C 1.1676(2) 0.7005(2) 0.9401(2) 0.0484(8) Uani 1 1 d . . .
H65 H 1.1996 0.7530 0.9406 0.058 Uiso 1 1 calc R . .
C66 C 0.90586(17) 1.12685(18) 1.09186(16) 0.0310(6) Uani 1 1 d . . .
H66A H 0.8549 1.0810 1.0829 0.037 Uiso 1 1 calc R . .
H66B H 0.9049 1.1754 1.1411 0.037 Uiso 1 1 calc R . .
C67 C 0.45261(16) 0.33132(16) 0.56980(15) 0.0239(6) Uani 1 1 d . . .
C68 C 0.38826(15) 0.24912(16) 0.52226(15) 0.0221(5) Uani 1 1 d . . .
C69 C 0.39940(16) 0.19819(16) 0.44750(15) 0.0240(6) Uani 1 1 d . . .
H69 H 0.4494 0.2134 0.4278 0.029 Uiso 1 1 calc R . .
C70 C 0.33815(16) 0.12525(16) 0.40140(15) 0.0236(6) Uani 1 1 d . . .
C71 C 0.34866(17) 0.07082(16) 0.31929(15) 0.0272(6) Uani 1 1 d . . .
C72 C 0.26544(16) 0.10328(16) 0.43095(14) 0.0234(6) Uani 1 1 d . . .
H72 H 0.2234 0.0535 0.3996 0.028 Uiso 1 1 calc R . .
C73 C 0.25339(15) 0.15303(16) 0.50565(14) 0.0223(6) Uani 1 1 d . . .
C74 C 0.17223(16) 0.13148(17) 0.53572(15) 0.0275(6) Uani 1 1 d . . .
C75 C 0.31492(16) 0.22571(16) 0.55078(14) 0.0224(5) Uani 1 1 d . . .
H75 H 0.3071 0.2601 0.6018 0.027 Uiso 1 1 calc R . .
C76 C 0.53970(16) 0.66444(18) 0.87199(16) 0.0302(6) Uani 1 1 d . . .
C77 C 0.60450(16) 0.74168(16) 0.92870(15) 0.0248(6) Uani 1 1 d . . .
C78 C 0.68661(16) 0.76023(16) 0.91416(14) 0.0239(6) Uani 1 1 d . . .
H78 H 0.7032 0.7228 0.8687 0.029 Uiso 1 1 calc R . .
C79 C 0.74456(15) 0.83324(16) 0.96580(14) 0.0209(5) Uani 1 1 d . . .
C80 C 0.83333(15) 0.85643(16) 0.94947(14) 0.0214(5) Uani 1 1 d . . .
C81 C 0.71993(15) 0.88562(16) 1.03348(14) 0.0217(5) Uani 1 1 d . . .
H81 H 0.7590 0.9356 1.0689 0.026 Uiso 1 1 calc R . .
C82 C 0.63901(16) 0.86602(16) 1.05027(14) 0.0218(5) Uani 1 1 d . . .
C83 C 0.61705(16) 0.92134(16) 1.12708(15) 0.0244(6) Uani 1 1 d . . .
C84 C 0.58109(16) 0.79498(16) 0.99631(15) 0.0245(6) Uani 1 1 d . . .
H84 H 0.5250 0.7829 1.0059 0.029 Uiso 1 1 calc R . .
C85 C 0.84440(19) 0.8430(2) 0.15828(19) 0.0401(8) Uani 1 1 d . . .
H85 H 0.8216 0.8884 0.1573 0.048 Uiso 1 1 calc R . .
C86 C 0.8375(2) 0.7271(2) 0.2005(2) 0.0498(9) Uani 1 1 d . . .
H86A H 0.8027 0.6726 0.1624 0.075 Uiso 1 1 calc R . .
H86B H 0.8348 0.7282 0.2527 0.075 Uiso 1 1 calc R . .
H86C H 0.8953 0.7329 0.1898 0.075 Uiso 1 1 calc R . .
C87 C 0.73355(19) 0.8145(2) 0.2319(2) 0.0463(8) Uani 1 1 d . . .
H87A H 0.7212 0.8653 0.2275 0.069 Uiso 1 1 calc R . .
H87B H 0.7437 0.8248 0.2868 0.069 Uiso 1 1 calc R . .
H87C H 0.6861 0.7649 0.2059 0.069 Uiso 1 1 calc R . .
C88 C 0.1160(2) 0.1643(2) 0.33823(16) 0.0380(7) Uani 1 1 d . . .
H88 H 0.1414 0.1208 0.3399 0.046 Uiso 1 1 calc R . .
C89 C 0.1184(2) 0.2830(2) 0.3014(2) 0.0435(8) Uani 1 1 d . . .
H89A H 0.0609 0.2743 0.3130 0.065 Uiso 1 1 calc R . .
H89B H 0.1190 0.2831 0.2495 0.065 Uiso 1 1 calc R . .
H89C H 0.1519 0.3381 0.3397 0.065 Uiso 1 1 calc R . .
C90 C 0.23040(19) 0.2040(2) 0.27288(18) 0.0410(7) Uani 1 1 d . . .
H90A H 0.2757 0.2535 0.3048 0.061 Uiso 1 1 calc R . .
H90B H 0.2249 0.2003 0.2196 0.061 Uiso 1 1 calc R . .
H90C H 0.2428 0.1514 0.2731 0.061 Uiso 1 1 calc R . .
N1 N 0.47837(15) 0.06356(15) 0.14965(14) 0.0322(5) Uani 1 1 d . . .
H1 H 0.5108 0.0441 0.1122 0.039 Uiso 1 1 d R . .
N2 N 0.36683(13) -0.07978(14) 0.15448(12) 0.0260(5) Uani 1 1 d . . .
H2 H 0.3263 -0.0614 0.1827 0.031 Uiso 1 1 d R . .
N3 N 0.36491(14) -0.19260(14) 0.20386(13) 0.0298(5) Uani 1 1 d . . .
N4 N 0.48097(14) -0.07242(14) 0.28723(13) 0.0286(5) Uani 1 1 d . . .
H4 H 0.4471 -0.0553 0.3240 0.034 Uiso 1 1 d R . .
N5 N 0.59033(14) 0.07257(14) 0.28571(12) 0.0282(5) Uani 1 1 d . . .
H5 H 0.6318 0.0554 0.2581 0.034 Uiso 1 1 d R . .
N6 N 0.59463(15) 0.18275(15) 0.23404(15) 0.0376(6) Uani 1 1 d . . .
N7 N 0.39088(13) 0.50047(14) 0.76417(12) 0.0248(5) Uani 1 1 d . . .
H7A H 0.4000 0.5495 0.8080 0.030 Uiso 1 1 d R . .
N8 N 0.47277(14) 0.55537(14) 0.65776(13) 0.0277(5) Uani 1 1 d . . .
H8A H 0.4584 0.5157 0.6080 0.033 Uiso 1 1 d R . .
N9 N 0.61702(14) 0.59832(14) 0.63270(13) 0.0279(5) Uani 1 1 d . . .
N10 N 0.61510(13) 0.48586(13) 0.68096(12) 0.0231(5) Uani 1 1 d . . .
H10 H 0.6031 0.4465 0.6310 0.028 Uiso 1 1 d R . .
N11 N 0.53799(14) 0.42496(15) 0.78426(13) 0.0285(5) Uani 1 1 d . . .
H11 H 0.5633 0.4630 0.8324 0.034 Uiso 1 1 d R . .
N12 N 0.40282(14) 0.40520(16) 0.83090(13) 0.0324(5) Uani 1 1 d . . .
N13 N -0.04345(14) 0.05278(15) 0.42983(12) 0.0303(5) Uani 1 1 d . . .
H13 H -0.0004 0.0938 0.4277 0.036 Uiso 1 1 d R . .
N14 N 0.00641(14) -0.10035(14) 0.39795(12) 0.0289(5) Uani 1 1 d . . .
H14 H -0.0403 -0.1430 0.3888 0.035 Uiso 1 1 d R . .
N15 N 0.08846(16) -0.16278(15) 0.46411(14) 0.0355(6) Uani 1 1 d . . .
N16 N 0.97977(13) 1.09369(14) 1.10024(12) 0.0248(5) Uani 1 1 d . . .
H16 H 1.0252 1.1389 1.1150 0.030 Uiso 1 1 d R . .
N17 N 1.03518(13) 0.94420(14) 1.07153(12) 0.0265(5) Uani 1 1 d . . .
H17 H 0.9918 0.9004 1.0680 0.032 Uiso 1 1 d R . .
N18 N 1.09585(14) 0.84469(14) 0.97025(14) 0.0328(6) Uani 1 1 d . . .
N19 N 0.80758(15) 0.79736(16) 0.19554(15) 0.0359(6) Uani 1 1 d . . .
N20 N 0.15288(15) 0.21411(15) 0.30429(14) 0.0337(6) Uani 1 1 d . . .
Ni1 Ni 0.47951(3) -0.00387(3) 0.21931(2) 0.02378(12) Uani 1 1 d . . .
Ni2 Ni 0.50393(2) 0.49328(3) 0.72498(2) 0.02157(12) Uani 1 1 d . . .
Ni3 Ni 0.0000 0.0000 0.5000 0.02582(16) Uani 1 2 d S . .
Ni4 Ni 1.0000 1.0000 1.0000 0.02003(15) Uani 1 2 d S . .
O1 O 0.42255(11) 0.07972(12) 0.30299(11) 0.0332(5) Uani 1 1 d . . .
O2 O 0.28464(11) 0.02198(12) 0.27393(11) 0.0332(5) Uani 1 1 d . . .
O3 O 0.43814(11) 0.37408(11) 0.63704(10) 0.0285(4) Uani 1 1 d . . .
O4 O 0.51469(12) 0.35236(13) 0.53968(11) 0.0421(6) Uani 1 1 d . . .
O5 O 0.12216(11) 0.06031(12) 0.49317(10) 0.0314(5) Uani 1 1 d . . .
O6 O 0.16005(12) 0.18447(13) 0.59893(11) 0.0394(5) Uani 1 1 d . . .
O7 O 0.56695(11) 0.60871(11) 0.81902(10) 0.0279(4) Uani 1 1 d . . .
O8 O 0.46545(12) 0.66189(14) 0.88085(14) 0.0542(7) Uani 1 1 d . . .
O9 O 0.87488(10) 0.93201(11) 0.99049(10) 0.0245(4) Uani 1 1 d . . .
O10 O 0.85875(11) 0.80068(12) 0.89687(11) 0.0302(4) Uani 1 1 d . . .
O12 O 0.67628(11) 0.96772(12) 1.17961(10) 0.0322(4) Uani 1 1 d . . .
O11 O 0.53993(11) 0.91624(12) 1.13244(10) 0.0286(4) Uani 1 1 d . . .
O13 O 0.90563(14) 0.83130(17) 0.12489(15) 0.0530(6) Uani 1 1 d . . .
O14 O 0.05148(14) 0.17023(15) 0.36757(13) 0.0493(6) Uani 1 1 d . . .
O1W O 0.15391(18) 0.37579(17) 0.16995(17) 0.0700(8) Uani 1 1 d . . .
H1C H 0.1369 0.3923 0.1353 0.105 Uiso 1 1 d R . .
H1D H 0.1502 0.3210 0.1464 0.105 Uiso 1 1 d R . .
F1 F 0.23144(11) -0.34567(12) 0.23251(12) 0.0468(5) Uani 1 1 d . . .
C21 C 0.7966(2) 0.1784(3) 0.2617(2) 0.0526(9) Uani 0.75 1 d P E 1
H21 H 0.7789 0.1196 0.2536 0.063 Uiso 0.75 1 calc PR E 1
C17 C 0.7745(2) 0.2973(2) 0.2409(2) 0.0590(11) Uani 0.75 1 d PD E 1
F2 F 0.72672(18) 0.33123(17) 0.2076(2) 0.0682(9) Uani 0.75 1 d PD E 1
C17' C 0.7966(2) 0.1784(3) 0.2617(2) 0.0526(9) Uani 0.25 1 d PD E 2
C21' C 0.7745(2) 0.2973(2) 0.2409(2) 0.0590(11) Uani 0.25 1 d P E 2
H21' H 0.7404 0.3218 0.2181 0.071 Uiso 0.25 1 calc PR E 2
F2' F 0.7900(9) 0.1130(8) 0.2820(10) 0.147(6) Uani 0.25 1 d PD E 2
F3 F 0.69460(15) 0.41458(14) 0.51193(17) 0.0767(8) Uani 1 1 d . . .
C43 C 0.3602(2) 0.5591(2) 1.0114(2) 0.0439(8) Uani 0.50 1 d P F 1
H43 H 0.3922 0.6084 1.0061 0.053 Uiso 0.50 1 calc PR F 1
C39 C 0.3231(2) 0.4104(2) 0.97535(19) 0.0490(9) Uani 0.50 1 d P F 1
F4 F 0.3419(3) 0.3298(2) 0.94260(19) 0.0468(9) Uani 0.50 1 d P F 1
C39' C 0.3602(2) 0.5591(2) 1.0114(2) 0.0439(8) Uani 0.50 1 d P F 2
C43' C 0.3231(2) 0.4104(2) 0.97535(19) 0.0490(9) Uani 0.50 1 d P F 2
H43' H 0.3292 0.3546 0.9446 0.059 Uiso 0.50 1 calc PR F 2
F4' F 0.4139(3) 0.6359(3) 1.0234(3) 0.0680(12) Uani 0.50 1 d P F 2
F5 F 0.14231(19) -0.32788(19) 0.4569(2) 0.1064(10) Uani 1 1 d . . .
F6 F 0.95906(14) 0.60378(13) 0.95667(14) 0.0651(6) Uani 1 1 d . . .
O15 O 0.4324(4) 0.9466(4) 0.4429(3) 0.1022(17) Uani 0.737(4) 1 d PDU G 1
N21 N 0.3520(4) 0.8258(4) 0.4517(4) 0.0868(13) Uani 0.737(4) 1 d PDU G 1
C91 C 0.4328(4) 0.8781(5) 0.4505(4) 0.0968(16) Uani 0.737(4) 1 d PDU G 1
H91A H 0.4830 0.8612 0.4551 0.116 Uiso 0.737(4) 1 calc PR G 1
C92 C 0.2759(3) 0.8518(3) 0.4500(3) 0.0477(11) Uani 0.737(4) 1 d PDU G 1
H92A H 0.2873 0.9084 0.4476 0.072 Uiso 0.737(4) 1 calc PR G 1
H92B H 0.2509 0.8549 0.4969 0.072 Uiso 0.737(4) 1 calc PR G 1
H92C H 0.2373 0.8099 0.4042 0.072 Uiso 0.737(4) 1 calc PR G 1
C93 C 0.3542(5) 0.7485(4) 0.4676(4) 0.0918(18) Uani 0.737(4) 1 d PDU G 1
H93A H 0.3449 0.7598 0.5213 0.138 Uiso 0.737(4) 1 calc PR G 1
H93B H 0.4088 0.7356 0.4598 0.138 Uiso 0.737(4) 1 calc PR G 1
H93C H 0.3105 0.6995 0.4322 0.138 Uiso 0.737(4) 1 calc PR G 1
O15' O 0.4030(6) 0.9792(6) 0.4390(5) 0.042(2) Uani 0.263(4) 1 d PDU G 2
N21' N 0.3580(8) 0.8510(8) 0.4511(10) 0.0751(18) Uani 0.263(4) 1 d PDU G 2
C91' C 0.3454(8) 0.9274(7) 0.4458(7) 0.072(2) Uani 0.263(4) 1 d PDU G 2
H91B H 0.2914 0.9380 0.4477 0.086 Uiso 0.263(4) 1 calc PR G 2
C92' C 0.4390(8) 0.8293(10) 0.4494(11) 0.078(3) Uani 0.263(4) 1 d PDU G 2
H92D H 0.4547 0.8148 0.3971 0.117 Uiso 0.263(4) 1 calc PR G 2
H92E H 0.4351 0.7799 0.4633 0.117 Uiso 0.263(4) 1 calc PR G 2
H92F H 0.4812 0.8785 0.4865 0.117 Uiso 0.263(4) 1 calc PR G 2
C93' C 0.2868(9) 0.7861(10) 0.4540(10) 0.083(3) Uani 0.263(4) 1 d PDU G 2
H93D H 0.2764 0.7346 0.4056 0.124 Uiso 0.263(4) 1 calc PR G 2
H93E H 0.2372 0.8092 0.4606 0.124 Uiso 0.263(4) 1 calc PR G 2
H93F H 0.2993 0.7712 0.4978 0.124 Uiso 0.263(4) 1 calc PR G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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 C1 C2 108.3(2) . .
N1 C1 H1A 110.0 . .
C2 C1 H1A 110.0 . .
N1 C1 H1B 110.0 . .
C2 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
N2 C2 C1 108.4(2) . .
N2 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
N2 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
N3 C3 N2 114.5(2) . .
N3 C3 H3A 108.6 . .
N2 C3 H3A 108.6 . .
N3 C3 H3B 108.6 . .
N2 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
N3 C4 C5 113.4(2) . .
N3 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
N3 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
C10 C5 C6 116.0(3) . .
C10 C5 C4 121.8(3) . .
C6 C5 C4 122.2(3) . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C8 C7 C6 120.0(3) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 C7 120.1(3) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 118.1(3) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
F1 C10 C9 117.5(3) . .
F1 C10 C5 118.2(2) . .
C9 C10 C5 124.3(3) . .
N3 C11 N4 114.0(2) . .
N3 C11 H11A 108.7 . .
N4 C11 H11A 108.7 . .
N3 C11 H11B 108.7 . .
N4 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
N4 C12 C13 107.9(3) . .
N4 C12 H12A 110.1 . .
C13 C12 H12A 110.1 . .
N4 C12 H12B 110.1 . .
C13 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
N5 C13 C12 108.2(2) . .
N5 C13 H13A 110.1 . .
C12 C13 H13A 110.1 . .
N5 C13 H13B 110.1 . .
C12 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
N6 C14 N5 113.3(2) . .
N6 C14 H14A 108.9 . .
N5 C14 H14A 108.9 . .
N6 C14 H14B 108.9 . .
N5 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
N6 C15 C16 111.0(3) . .
N6 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
N6 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C21 C16 C17 117.0(4) . .
C21 C16 C15 123.2(3) . .
C17 C16 C15 119.8(3) . .
C21 C18 C19 118.3(5) . .
C21 C18 H18 120.9 . .
C19 C18 H18 120.9 . .
C18 C19 C20 121.0(4) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C17 C20 C19 117.5(4) . .
C17 C20 H20 121.2 . .
C19 C20 H20 121.2 . .
N6 C22 N1 114.1(2) . .
N6 C22 H22A 108.7 . .
N1 C22 H22A 108.7 . .
N6 C22 H22B 108.7 . .
N1 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
N7 C23 C24 108.0(2) . .
N7 C23 H23A 110.1 . .
C24 C23 H23A 110.1 . .
N7 C23 H23B 110.1 . .
C24 C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
N8 C24 C23 108.8(2) . .
N8 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
N8 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
N9 C25 N8 114.2(2) . .
N9 C25 H25A 108.7 . .
N8 C25 H25A 108.7 . .
N9 C25 H25B 108.7 . .
N8 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
N9 C26 C27 111.4(2) . .
N9 C26 H26A 109.3 . .
C27 C26 H26A 109.3 . .
N9 C26 H26B 109.3 . .
C27 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
C32 C27 C28 116.0(3) . .
C32 C27 C26 123.1(3) . .
C28 C27 C26 120.9(3) . .
C29 C28 C27 121.2(3) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C30 C29 C28 120.6(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C29 C30 C31 120.5(3) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C30 C31 C32 117.6(4) . .
C30 C31 H31 121.2 . .
C32 C31 H31 121.2 . .
F3 C32 C27 118.4(3) . .
F3 C32 C31 117.4(3) . .
C27 C32 C31 124.2(3) . .
N9 C33 N10 113.8(2) . .
N9 C33 H33A 108.8 . .
N10 C33 H33A 108.8 . .
N9 C33 H33B 108.8 . .
N10 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
N10 C34 C35 108.2(2) . .
N10 C34 H34A 110.0 . .
C35 C34 H34A 110.0 . .
N10 C34 H34B 110.0 . .
C35 C34 H34B 110.0 . .
H34A C34 H34B 108.4 . .
N11 C35 C34 107.9(2) . .
N11 C35 H35A 110.1 . .
C34 C35 H35A 110.1 . .
N11 C35 H35B 110.1 . .
C34 C35 H35B 110.1 . .
H35A C35 H35B 108.4 . .
N12 C36 N7 115.1(2) . .
N12 C36 H36A 108.5 . .
N7 C36 H36A 108.5 . .
N12 C36 H36B 108.5 . .
N7 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
N12 C37 C38 113.9(2) . .
N12 C37 H37A 108.8 . .
C38 C37 H37A 108.8 . .
N12 C37 H37B 108.8 . .
C38 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C43 C38 C39 116.3(3) . .
C43 C38 C37 121.9(3) . .
C39 C38 C37 121.6(3) . .
C43 C40 C41 118.9(3) . .
C43 C40 H40 120.5 . .
C41 C40 H40 120.5 . .
C42 C41 C40 120.0(3) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C39 C42 C41 119.0(3) . .
C39 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
N12 C44 N11 113.5(2) . .
N12 C44 H44A 108.9 . .
N11 C44 H44A 108.9 . .
N12 C44 H44B 108.9 . .
N11 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
N13 C45 C46 108.6(2) . .
N13 C45 H45A 110.0 . .
C46 C45 H45A 110.0 . .
N13 C45 H45B 110.0 . .
C46 C45 H45B 110.0 . .
H45A C45 H45B 108.4 . .
N14 C46 C45 108.3(2) . .
N14 C46 H46A 110.0 . .
C45 C46 H46A 110.0 . .
N14 C46 H46B 110.0 . .
C45 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
N15 C47 N14 114.2(2) . .
N15 C47 H47A 108.7 . .
N14 C47 H47A 108.7 . .
N15 C47 H47B 108.7 . .
N14 C47 H47B 108.7 . .
H47A C47 H47B 107.6 . .
N15 C48 C49 112.6(2) . .
N15 C48 H48A 109.1 . .
C49 C48 H48A 109.1 . .
N15 C48 H48B 109.1 . .
C49 C48 H48B 109.1 . .
H48A C48 H48B 107.8 . .
C54 C49 C50 117.7(4) . .
C54 C49 C48 122.4(4) . .
C50 C49 C48 119.8(4) . .
C51 C50 C49 120.3(5) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C52 C51 C50 119.0(5) . .
C52 C51 H51 120.5 . .
C50 C51 H51 120.5 . .
C51 C52 C53 125.2(5) . .
C51 C52 H52 117.4 . .
C53 C52 H52 117.4 . .
C52 C53 C54 114.6(5) . .
C52 C53 H53 122.7 . .
C54 C53 H53 122.7 . .
F5 C54 C49 118.8(4) . .
F5 C54 C53 118.0(5) . .
C49 C54 C53 123.2(5) . .
N15 C55 N13 113.9(2) 2_556 .
N15 C55 H55A 108.8 2_556 .
N13 C55 H55A 108.8 . .
N15 C55 H55B 108.8 2_556 .
N13 C55 H55B 108.8 . .
H55A C55 H55B 107.7 . .
N16 C56 C57 108.5(2) . .
N16 C56 H56A 110.0 . .
C57 C56 H56A 110.0 . .
N16 C56 H56B 110.0 . .
C57 C56 H56B 110.0 . .
H56A C56 H56B 108.4 . .
N17 C57 C56 108.7(2) . .
N17 C57 H57A 109.9 . .
C56 C57 H57A 109.9 . .
N17 C57 H57B 109.9 . .
C56 C57 H57B 109.9 . .
H57A C57 H57B 108.3 . .
N18 C58 N17 113.6(2) . .
N18 C58 H58A 108.8 . .
N17 C58 H58A 108.8 . .
N18 C58 H58B 108.8 . .
N17 C58 H58B 108.8 . .
H58A C58 H58B 107.7 . .
N18 C59 C60 112.9(3) . .
N18 C59 H59A 109.0 . .
C60 C59 H59A 109.0 . .
N18 C59 H59B 109.0 . .
C60 C59 H59B 109.0 . .
H59A C59 H59B 107.8 . .
C65 C60 C61 116.2(3) . .
C65 C60 C59 123.6(3) . .
C61 C60 C59 120.2(3) . .
F6 C61 C62 117.8(3) . .
F6 C61 C60 117.9(3) . .
C62 C61 C60 124.3(4) . .
C61 C62 C63 117.8(4) . .
C61 C62 H62 121.1 . .
C63 C62 H62 121.1 . .
C62 C63 C64 120.4(4) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C63 C64 C65 119.7(4) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.2 . .
C60 C65 C64 121.6(4) . .
C60 C65 H65 119.2 . .
C64 C65 H65 119.2 . .
N18 C66 N16 113.8(2) 2_777 .
N18 C66 H66A 108.8 2_777 .
N16 C66 H66A 108.8 . .
N18 C66 H66B 108.8 2_777 .
N16 C66 H66B 108.8 . .
H66A C66 H66B 107.7 . .
O4 C67 O3 125.3(2) . .
O4 C67 C68 118.2(2) . .
O3 C67 C68 116.5(2) . .
C69 C68 C75 119.2(2) . .
C69 C68 C67 120.2(2) . .
C75 C68 C67 120.6(2) . .
C70 C69 C68 120.7(2) . .
C70 C69 H69 119.7 . .
C68 C69 H69 119.7 . .
C69 C70 C72 119.2(2) . .
C69 C70 C71 121.1(2) . .
C72 C70 C71 119.7(2) . .
O2 C71 O1 126.0(2) . .
O2 C71 C70 117.9(2) . .
O1 C71 C70 116.1(2) . .
C70 C72 C73 121.0(2) . .
C70 C72 H72 119.5 . .
C73 C72 H72 119.5 . .
C75 C73 C72 119.1(2) . .
C75 C73 C74 120.2(2) . .
C72 C73 C74 120.6(2) . .
O6 C74 O5 126.1(2) . .
O6 C74 C73 118.1(2) . .
O5 C74 C73 115.8(2) . .
C73 C75 C68 120.9(2) . .
C73 C75 H75 119.6 . .
C68 C75 H75 119.6 . .
O8 C76 O7 126.3(2) . .
O8 C76 C77 117.3(2) . .
O7 C76 C77 116.4(2) . .
C84 C77 C78 119.6(2) . .
C84 C77 C76 118.9(2) . .
C78 C77 C76 121.5(2) . .
C79 C78 C77 120.6(2) . .
C79 C78 H78 119.7 . .
C77 C78 H78 119.7 . .
C81 C79 C78 118.9(2) . .
C81 C79 C80 119.8(2) . .
C78 C79 C80 121.4(2) . .
O10 C80 O9 125.8(2) . .
O10 C80 C79 118.4(2) . .
O9 C80 C79 115.8(2) . .
C79 C81 C82 121.2(2) . .
C79 C81 H81 119.4 . .
C82 C81 H81 119.4 . .
C84 C82 C81 119.0(2) . .
C84 C82 C83 121.8(2) . .
C81 C82 C83 119.1(2) . .
O12 C83 O11 126.1(2) . .
O12 C83 C82 117.0(2) . .
O11 C83 C82 116.9(2) . .
C77 C84 C82 120.6(2) . .
C77 C84 H84 119.7 . .
C82 C84 H84 119.7 . .
O13 C85 N19 125.3(3) . .
O13 C85 H85 117.4 . .
N19 C85 H85 117.4 . .
N19 C86 H86A 109.5 . .
N19 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N19 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N19 C87 H87A 109.5 . .
N19 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N19 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O14 C88 N20 125.1(3) . .
O14 C88 H88 117.5 . .
N20 C88 H88 117.5 . .
N20 C89 H89A 109.5 . .
N20 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N20 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N20 C90 H90A 109.5 . .
N20 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N20 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C1 N1 C22 114.8(2) . .
C1 N1 Ni1 105.39(17) . .
C22 N1 Ni1 114.18(19) . .
C1 N1 H1 107.4 . .
C22 N1 H1 107.4 . .
Ni1 N1 H1 107.4 . .
C2 N2 C3 114.1(2) . .
C2 N2 Ni1 106.28(16) . .
C3 N2 Ni1 115.16(17) . .
C2 N2 H2 106.9 . .
C3 N2 H2 107.0 . .
Ni1 N2 H2 106.9 . .
C11 N3 C3 115.7(2) . .
C11 N3 C4 112.5(2) . .
C3 N3 C4 116.2(2) . .
C12 N4 C11 114.6(2) . .
C12 N4 Ni1 105.47(16) . .
C11 N4 Ni1 112.72(17) . .
C12 N4 H4 107.9 . .
C11 N4 H4 107.9 . .
Ni1 N4 H4 107.9 . .
C13 N5 C14 115.3(2) . .
C13 N5 Ni1 106.06(15) . .
C14 N5 Ni1 113.78(18) . .
C13 N5 H5 107.1 . .
C14 N5 H5 107.1 . .
Ni1 N5 H5 107.1 . .
C22 N6 C14 116.8(2) . .
C22 N6 C15 114.2(3) . .
C14 N6 C15 114.9(3) . .
C36 N7 C23 115.1(2) . .
C36 N7 Ni2 115.99(17) . .
C23 N7 Ni2 104.29(16) . .
C36 N7 H7A 107.0 . .
C23 N7 H7A 107.0 . .
Ni2 N7 H7A 107.0 . .
C24 N8 C25 114.6(2) . .
C24 N8 Ni2 105.73(17) . .
C25 N8 Ni2 113.59(17) . .
C24 N8 H8A 107.5 . .
C25 N8 H8A 107.6 . .
Ni2 N8 H8A 107.5 . .
C33 N9 C25 117.5(2) . .
C33 N9 C26 115.1(2) . .
C25 N9 C26 114.8(2) . .
C34 N10 C33 113.8(2) . .
C34 N10 Ni2 106.98(15) . .
C33 N10 Ni2 112.86(16) . .
C34 N10 H10 107.6 . .
C33 N10 H10 107.6 . .
Ni2 N10 H10 107.6 . .
C35 N11 C44 114.7(2) . .
C35 N11 Ni2 105.23(16) . .
C44 N11 Ni2 112.67(18) . .
C35 N11 H11 108.0 . .
C44 N11 H11 108.0 . .
Ni2 N11 H11 108.0 . .
C44 N12 C36 116.7(2) . .
C44 N12 C37 112.2(2) . .
C36 N12 C37 115.9(2) . .
C55 N13 C45 114.3(2) . .
C55 N13 Ni3 112.73(17) . .
C45 N13 Ni3 105.57(18) . .
C55 N13 H13 108.1 . .
C45 N13 H13 108.0 . .
Ni3 N13 H13 108.0 . .
C46 N14 C47 114.6(2) . .
C46 N14 Ni3 105.54(17) . .
C47 N14 Ni3 115.03(16) . .
C46 N14 H14 107.1 . .
C47 N14 H14 107.0 . .
Ni3 N14 H14 107.1 . .
C55 N15 C47 116.4(2) 2_556 .
C55 N15 C48 112.6(2) 2_556 .
C47 N15 C48 114.8(2) . .
C56 N16 C66 114.4(2) . .
C56 N16 Ni4 105.90(16) . .
C66 N16 Ni4 114.86(16) . .
C56 N16 H16 107.1 . .
C66 N16 H16 107.1 . .
Ni4 N16 H16 107.1 . .
C57 N17 C58 114.3(2) . .
C57 N17 Ni4 105.49(17) . .
C58 N17 Ni4 112.17(16) . .
C57 N17 H17 108.3 . .
C58 N17 H17 108.2 . .
Ni4 N17 H17 108.2 . .
C66 N18 C58 118.1(2) 2_777 .
C66 N18 C59 116.2(2) 2_777 .
C58 N18 C59 115.7(2) . .
C85 N19 C86 121.6(3) . .
C85 N19 C87 121.5(3) . .
C86 N19 C87 116.9(3) . .
C88 N20 C89 120.2(3) . .
C88 N20 C90 121.4(3) . .
C89 N20 C90 118.4(2) . .
N5 Ni1 N4 85.48(9) . .
N5 Ni1 N2 178.83(9) . .
N4 Ni1 N2 94.10(9) . .
N5 Ni1 N1 94.81(9) . .
N4 Ni1 N1 179.16(9) . .
N2 Ni1 N1 85.63(9) . .
N5 Ni1 O1 85.98(8) . .
N4 Ni1 O1 88.95(9) . .
N2 Ni1 O1 92.92(8) . .
N1 Ni1 O1 91.86(9) . .
N5 Ni1 O11 92.96(8) . 1_544
N4 Ni1 O11 93.63(9) . 1_544
N2 Ni1 O11 88.15(8) . 1_544
N1 Ni1 O11 85.57(8) . 1_544
O1 Ni1 O11 177.12(7) . 1_544
N7 Ni2 N11 96.91(9) . .
N7 Ni2 N10 177.41(9) . .
N11 Ni2 N10 85.26(9) . .
N7 Ni2 N8 86.30(9) . .
N11 Ni2 N8 175.44(9) . .
N10 Ni2 N8 91.46(9) . .
N7 Ni2 O7 92.32(8) . .
N11 Ni2 O7 89.17(8) . .
N10 Ni2 O7 89.12(8) . .
N8 Ni2 O7 93.94(8) . .
N7 Ni2 O3 85.54(8) . .
N11 Ni2 O3 87.46(8) . .
N10 Ni2 O3 93.16(8) . .
N8 Ni2 O3 89.57(8) . .
O7 Ni2 O3 175.76(7) . .
N13 Ni3 N13 180.00(8) 2_556 .
N13 Ni3 N14 94.33(9) 2_556 .
N13 Ni3 N14 85.67(9) . .
N13 Ni3 N14 85.67(9) 2_556 2_556
N13 Ni3 N14 94.33(9) . 2_556
N14 Ni3 N14 180.0 . 2_556
N13 Ni3 O5 91.72(8) 2_556 .
N13 Ni3 O5 88.28(8) . .
N14 Ni3 O5 87.30(8) . .
N14 Ni3 O5 92.70(8) 2_556 .
N13 Ni3 O5 88.28(8) 2_556 2_556
N13 Ni3 O5 91.72(8) . 2_556
N14 Ni3 O5 92.70(8) . 2_556
N14 Ni3 O5 87.30(8) 2_556 2_556
O5 Ni3 O5 180.0 . 2_556
N16 Ni4 N16 180.000(1) 2_777 .
N16 Ni4 N17 94.54(9) 2_777 .
N16 Ni4 N17 85.46(9) . .
N16 Ni4 N17 85.46(9) 2_777 2_777
N16 Ni4 N17 94.54(9) . 2_777
N17 Ni4 N17 180.000(2) . 2_777
N16 Ni4 O9 87.53(7) 2_777 2_777
N16 Ni4 O9 92.47(7) . 2_777
N17 Ni4 O9 91.13(8) . 2_777
N17 Ni4 O9 88.87(8) 2_777 2_777
N16 Ni4 O9 92.47(7) 2_777 .
N16 Ni4 O9 87.53(7) . .
N17 Ni4 O9 88.87(8) . .
N17 Ni4 O9 91.13(8) 2_777 .
O9 Ni4 O9 180.0 2_777 .
C71 O1 Ni1 131.69(17) . .
C67 O3 Ni2 132.07(16) . .
C74 O5 Ni3 133.33(17) . .
C76 O7 Ni2 131.41(16) . .
C80 O9 Ni4 134.00(16) . .
C83 O11 Ni1 130.47(16) . 1_566
H1C O1W H1D 106.6 . .
C16 C21 C18 122.4(4) . .
C16 C21 H21 118.8 . .
C18 C21 H21 118.8 . .
F2 C17 C20 118.4(4) . .
F2 C17 C16 117.9(3) . .
C20 C17 C16 123.8(4) . .
C38 C43 C40 123.1(3) . .
C38 C43 H43 118.5 . .
C40 C43 H43 118.5 . .
C42 C39 C38 122.8(3) . .
C42 C39 F4 116.1(3) . .
C38 C39 F4 120.0(3) . .
C92 N21 C91 123.4(6) . .
C92 N21 C93 120.3(5) . .
C91 N21 C93 115.7(6) . .
O15 C91 N21 116.4(7) . .
O15 C91 H91A 121.8 . .
N21 C91 H91A 121.8 . .
C91' N21' C92' 123.8(10) . .
C91' N21' C93' 120.2(10) . .
C92' N21' C93' 115.9(9) . .
O15' C91' N21' 120.7(11) . .
O15' C91' H91B 119.6 . .
N21' C91' H91B 119.6 . .
N21' C92' H92D 109.5 . .
N21' C92' H92E 109.5 . .
H92D C92' H92E 109.5 . .
N21' C92' H92F 109.5 . .
H92D C92' H92F 109.5 . .
H92E C92' H92F 109.5 . .
N21' C93' H93D 109.5 . .
N21' C93' H93E 109.5 . .
H93D C93' H93E 109.5 . .
N21' C93' H93F 109.5 . .
H93D C93' H93F 109.5 . .
H93E C93' H93F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.488(4) .
C1 C2 1.527(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N2 1.475(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N3 1.451(4) .
C3 N2 1.482(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N3 1.479(4) .
C4 C5 1.504(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C10 1.383(4) .
C5 C6 1.384(4) .
C6 C7 1.391(4) .
C6 H6 0.9500 .
C7 C8 1.380(4) .
C7 H7 0.9500 .
C8 C9 1.380(4) .
C8 H8 0.9500 .
C9 C10 1.373(4) .
C9 H9 0.9500 .
C10 F1 1.362(3) .
C11 N3 1.447(4) .
C11 N4 1.490(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N4 1.478(3) .
C12 C13 1.518(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N5 1.467(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N6 1.447(4) .
C14 N5 1.484(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N6 1.481(4) .
C15 C16 1.500(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.372(5) .
C16 C17 1.377(5) .
C18 C21 1.381(6) .
C18 C19 1.386(7) .
C18 H18 0.9500 .
C19 C20 1.393(8) .
C19 H19 0.9500 .
C20 C17 1.362(6) .
C20 H20 0.9500 .
C22 N6 1.441(4) .
C22 N1 1.494(4) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N7 1.479(4) .
C23 C24 1.525(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N8 1.484(4) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 N9 1.449(4) .
C25 N8 1.494(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N9 1.472(4) .
C26 C27 1.517(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.371(5) .
C27 C28 1.397(4) .
C28 C29 1.380(5) .
C28 H28 0.9500 .
C29 C30 1.363(5) .
C29 H29 0.9500 .
C30 C31 1.380(5) .
C30 H30 0.9500 .
C31 C32 1.386(5) .
C31 H31 0.9500 .
C32 F3 1.351(4) .
C33 N9 1.445(4) .
C33 N10 1.476(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N10 1.474(3) .
C34 C35 1.525(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 N11 1.474(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 N12 1.444(4) .
C36 N7 1.476(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 N12 1.472(4) .
C37 C38 1.509(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C43 1.370(5) .
C38 C39 1.386(5) .
C40 C43 1.377(5) .
C40 C41 1.381(5) .
C40 H40 0.9500 .
C41 C42 1.380(5) .
C41 H41 0.9500 .
C42 C39 1.374(5) .
C42 H42 0.9500 .
C44 N12 1.438(4) .
C44 N11 1.486(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 N13 1.483(3) .
C45 C46 1.517(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 N14 1.474(4) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 N15 1.455(4) .
C47 N14 1.482(4) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N15 1.474(4) .
C48 C49 1.511(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.353(6) .
C49 C50 1.410(5) .
C50 C51 1.380(6) .
C50 H50 0.9500 .
C51 C52 1.324(7) .
C51 H51 0.9500 .
C52 C53 1.372(8) .
C52 H52 0.9500 .
C53 C54 1.418(6) .
C53 H53 0.9500 .
C54 F5 1.327(5) .
C55 N15 1.451(4) 2_556
C55 N13 1.473(4) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 N16 1.469(3) .
C56 C57 1.518(4) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 N17 1.474(3) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 N18 1.442(4) .
C58 N17 1.488(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 N18 1.466(4) .
C59 C60 1.519(4) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C65 1.376(5) .
C60 C61 1.383(4) .
C61 F6 1.371(4) .
C61 C62 1.372(5) .
C62 C63 1.379(6) .
C62 H62 0.9500 .
C63 C64 1.380(6) .
C63 H63 0.9500 .
C64 C65 1.391(5) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 N18 1.436(4) 2_777
C66 N16 1.485(4) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 O4 1.251(3) .
C67 O3 1.263(3) .
C67 C68 1.510(3) .
C68 C69 1.393(4) .
C68 C75 1.395(4) .
C69 C70 1.390(4) .
C69 H69 0.9500 .
C70 C72 1.391(4) .
C70 C71 1.514(4) .
C71 O2 1.251(3) .
C71 O1 1.267(3) .
C72 C73 1.391(4) .
C72 H72 0.9500 .
C73 C75 1.386(4) .
C73 C74 1.512(3) .
C74 O6 1.252(3) .
C74 O5 1.271(3) .
C75 H75 0.9500 .
C76 O8 1.242(3) .
C76 O7 1.273(3) .
C76 C77 1.515(4) .
C77 C84 1.386(4) .
C77 C78 1.395(4) .
C78 C79 1.394(4) .
C78 H78 0.9500 .
C79 C81 1.391(4) .
C79 C80 1.518(3) .
C80 O10 1.253(3) .
C80 O9 1.263(3) .
C81 C82 1.393(4) .
C81 H81 0.9500 .
C82 C84 1.392(4) .
C82 C83 1.510(4) .
C83 O12 1.251(3) .
C83 O11 1.273(3) .
C84 H84 0.9500 .
C85 O13 1.229(4) .
C85 N19 1.324(4) .
C85 H85 0.9500 .
C86 N19 1.443(4) .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 N19 1.460(4) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 O14 1.229(4) .
C88 N20 1.329(4) .
C88 H88 0.9500 .
C89 N20 1.448(4) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C90 N20 1.453(4) .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
N1 Ni1 2.069(2) .
N1 H1 0.9100 .
N2 Ni1 2.063(2) .
N2 H2 0.9100 .
N4 Ni1 2.058(2) .
N4 H4 0.9100 .
N5 Ni1 2.051(2) .
N5 H5 0.9100 .
N7 Ni2 2.053(2) .
N7 H7A 0.9100 .
N8 Ni2 2.063(2) .
N8 H8A 0.9100 .
N10 Ni2 2.061(2) .
N10 H10 0.9101 .
N11 Ni2 2.054(2) .
N11 H11 0.9100 .
N13 Ni3 2.057(2) .
N13 H13 0.9100 .
N14 Ni3 2.069(2) .
N14 H14 0.9100 .
N15 C55 1.451(4) 2_556
N16 Ni4 2.065(2) .
N16 H16 0.9100 .
N17 Ni4 2.065(2) .
N17 H17 0.9100 .
N18 C66 1.436(4) 2_777
Ni1 O1 2.1068(18) .
Ni1 O11 2.1435(18) 1_544
Ni2 O7 2.1203(17) .
Ni2 O3 2.1203(17) .
Ni3 N13 2.057(2) 2_556
Ni3 N14 2.069(2) 2_556
Ni3 O5 2.1085(17) .
Ni3 O5 2.1085(17) 2_556
Ni4 N16 2.065(2) 2_777
Ni4 N17 2.065(2) 2_777
Ni4 O9 2.1219(16) 2_777
Ni4 O9 2.1219(16) .
O11 Ni1 2.1435(18) 1_566
O1W H1C 0.8661 .
O1W H1D 0.8698 .
C21 H21 0.9500 .
C17 F2 1.342(5) .
C43 H43 0.9500 .
C39 F4 1.406(5) .
O15 C91 1.251(8) .
N21 C92 1.429(6) .
N21 C91 1.458(7) .
N21 C93 1.491(7) .
C91 H91A 0.9500 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
O15' C91' 1.214(9) .
N21' C91' 1.425(9) .
N21' C92' 1.466(10) .
N21' C93' 1.470(9) .
C91' H91B 0.9500 .
C92' H92D 0.9800 .
C92' H92E 0.9800 .
C92' H92F 0.9800 .
C93' H93D 0.9800 .
C93' H93E 0.9800 .
C93' H93F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1D O10 0.87 1.92 2.791(3) 174.9 2_666
O1W H1C F6 0.87 2.33 3.140(4) 155.7 2_666
N17 H17 O13 0.91 2.24 3.065(3) 150.2 1_556
N16 H16 O10 0.91 2.05 2.895(3) 153.1 2_777
N14 H14 O6 0.91 2.02 2.852(3) 151.5 2_556
N13 H13 O14 0.91 2.13 2.943(3) 147.9 .
N10 H10 O4 0.91 2.10 2.917(3) 149.0 .
N7 H7A O8 0.91 1.95 2.797(3) 153.9 .
N5 H5 O12 0.91 1.97 2.809(3) 151.8 1_544
N2 H2 O2 0.91 2.04 2.877(3) 153.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 57.6(3) . .
N3 C4 C5 C10 79.8(3) . .
N3 C4 C5 C6 -101.3(3) . .
C10 C5 C6 C7 -1.8(4) . .
C4 C5 C6 C7 179.3(3) . .
C5 C6 C7 C8 -0.6(4) . .
C6 C7 C8 C9 1.9(4) . .
C7 C8 C9 C10 -0.7(5) . .
C8 C9 C10 F1 177.4(3) . .
C8 C9 C10 C5 -1.9(5) . .
C6 C5 C10 F1 -176.2(2) . .
C4 C5 C10 F1 2.7(4) . .
C6 C5 C10 C9 3.1(4) . .
C4 C5 C10 C9 -178.0(3) . .
N4 C12 C13 N5 -58.4(3) . .
N6 C15 C16 C21 98.7(4) . .
N6 C15 C16 C17 -79.8(4) . .
C21 C18 C19 C20 -2.0(6) . .
C18 C19 C20 C17 2.5(7) . .
N7 C23 C24 N8 58.2(3) . .
N9 C26 C27 C32 104.2(3) . .
N9 C26 C27 C28 -76.1(3) . .
C32 C27 C28 C29 1.9(4) . .
C26 C27 C28 C29 -177.8(3) . .
C27 C28 C29 C30 -1.0(5) . .
C28 C29 C30 C31 -0.7(6) . .
C29 C30 C31 C32 1.4(6) . .
C28 C27 C32 F3 178.1(3) . .
C26 C27 C32 F3 -2.2(5) . .
C28 C27 C32 C31 -1.2(5) . .
C26 C27 C32 C31 178.5(3) . .
C30 C31 C32 F3 -179.7(3) . .
C30 C31 C32 C27 -0.5(6) . .
N10 C34 C35 N11 -57.4(3) . .
N12 C37 C38 C43 -132.0(3) . .
N12 C37 C38 C39 53.7(4) . .
C43 C40 C41 C42 1.6(5) . .
C40 C41 C42 C39 -1.4(6) . .
N13 C45 C46 N14 58.1(3) . .
N15 C48 C49 C54 72.0(4) . .
N15 C48 C49 C50 -111.5(3) . .
C54 C49 C50 C51 0.2(5) . .
C48 C49 C50 C51 -176.4(3) . .
C49 C50 C51 C52 -1.7(6) . .
C50 C51 C52 C53 2.4(7) . .
C51 C52 C53 C54 -1.5(7) . .
C50 C49 C54 F5 -178.2(3) . .
C48 C49 C54 F5 -1.6(5) . .
C50 C49 C54 C53 0.7(5) . .
C48 C49 C54 C53 177.2(3) . .
C52 C53 C54 F5 178.7(4) . .
C52 C53 C54 C49 -0.1(6) . .
N16 C56 C57 N17 -57.7(3) . .
N18 C59 C60 C65 -12.0(4) . .
N18 C59 C60 C61 168.9(3) . .
C65 C60 C61 F6 179.8(3) . .
C59 C60 C61 F6 -0.9(4) . .
C65 C60 C61 C62 0.1(5) . .
C59 C60 C61 C62 179.3(3) . .
F6 C61 C62 C63 179.4(3) . .
C60 C61 C62 C63 -0.9(5) . .
C61 C62 C63 C64 0.6(6) . .
C62 C63 C64 C65 0.5(6) . .
C61 C60 C65 C64 1.0(5) . .
C59 C60 C65 C64 -178.2(3) . .
C63 C64 C65 C60 -1.3(6) . .
O4 C67 C68 C69 1.0(4) . .
O3 C67 C68 C69 180.0(2) . .
O4 C67 C68 C75 -175.3(3) . .
O3 C67 C68 C75 3.6(4) . .
C75 C68 C69 C70 0.5(4) . .
C67 C68 C69 C70 -175.9(2) . .
C68 C69 C70 C72 -0.3(4) . .
C68 C69 C70 C71 178.3(3) . .
C69 C70 C71 O2 -160.1(3) . .
C72 C70 C71 O2 18.5(4) . .
C69 C70 C71 O1 19.5(4) . .
C72 C70 C71 O1 -161.8(3) . .
C69 C70 C72 C73 -0.1(4) . .
C71 C70 C72 C73 -178.7(3) . .
C70 C72 C73 C75 0.3(4) . .
C70 C72 C73 C74 176.6(3) . .
C75 C73 C74 O6 5.8(4) . .
C72 C73 C74 O6 -170.5(3) . .
C75 C73 C74 O5 -174.7(2) . .
C72 C73 C74 O5 9.1(4) . .
C72 C73 C75 C68 -0.1(4) . .
C74 C73 C75 C68 -176.4(2) . .
C69 C68 C75 C73 -0.3(4) . .
C67 C68 C75 C73 176.1(2) . .
O8 C76 C77 C84 14.2(4) . .
O7 C76 C77 C84 -166.7(3) . .
O8 C76 C77 C78 -165.6(3) . .
O7 C76 C77 C78 13.5(4) . .
C84 C77 C78 C79 -2.0(4) . .
C76 C77 C78 C79 177.8(3) . .
C77 C78 C79 C81 2.3(4) . .
C77 C78 C79 C80 -177.6(2) . .
C81 C79 C80 O10 166.2(2) . .
C78 C79 C80 O10 -13.9(4) . .
C81 C79 C80 O9 -14.7(4) . .
C78 C79 C80 O9 165.2(2) . .
C78 C79 C81 C82 0.3(4) . .
C80 C79 C81 C82 -179.8(2) . .
C79 C81 C82 C84 -3.1(4) . .
C79 C81 C82 C83 175.7(2) . .
C84 C82 C83 O12 160.7(3) . .
C81 C82 C83 O12 -18.0(4) . .
C84 C82 C83 O11 -19.1(4) . .
C81 C82 C83 O11 162.2(2) . .
C78 C77 C84 C82 -0.9(4) . .
C76 C77 C84 C82 179.3(2) . .
C81 C82 C84 C77 3.5(4) . .
C83 C82 C84 C77 -175.3(2) . .
C2 C1 N1 C22 -168.8(2) . .
C2 C1 N1 Ni1 -42.3(3) . .
N6 C22 N1 C1 175.0(2) . .
N6 C22 N1 Ni1 53.1(3) . .
C1 C2 N2 C3 -169.2(2) . .
C1 C2 N2 Ni1 -41.2(2) . .
N3 C3 N2 C2 176.8(2) . .
N3 C3 N2 Ni1 53.5(3) . .
N4 C11 N3 C3 72.8(3) . .
N4 C11 N3 C4 -64.0(3) . .
N2 C3 N3 C11 -68.8(3) . .
N2 C3 N3 C4 66.5(3) . .
C5 C4 N3 C11 -165.6(2) . .
C5 C4 N3 C3 57.8(3) . .
C13 C12 N4 C11 167.2(2) . .
C13 C12 N4 Ni1 42.7(2) . .
N3 C11 N4 C12 180.0(2) . .
N3 C11 N4 Ni1 -59.4(3) . .
C12 C13 N5 C14 168.9(2) . .
C12 C13 N5 Ni1 42.1(3) . .
N6 C14 N5 C13 179.9(2) . .
N6 C14 N5 Ni1 -57.2(3) . .
N1 C22 N6 C14 -70.5(3) . .
N1 C22 N6 C15 67.4(3) . .
N5 C14 N6 C22 72.9(3) . .
N5 C14 N6 C15 -64.8(3) . .
C16 C15 N6 C22 162.7(3) . .
C16 C15 N6 C14 -58.5(3) . .
N12 C36 N7 C23 168.0(2) . .
N12 C36 N7 Ni2 45.9(3) . .
C24 C23 N7 C36 -174.6(2) . .
C24 C23 N7 Ni2 -46.4(2) . .
C23 C24 N8 C25 -163.4(2) . .
C23 C24 N8 Ni2 -37.5(3) . .
N9 C25 N8 C24 179.3(2) . .
N9 C25 N8 Ni2 57.6(3) . .
N10 C33 N9 C25 68.1(3) . .
N10 C33 N9 C26 -71.8(3) . .
N8 C25 N9 C33 -65.6(3) . .
N8 C25 N9 C26 74.4(3) . .
C27 C26 N9 C33 -61.6(3) . .
C27 C26 N9 C25 157.4(2) . .
C35 C34 N10 C33 163.1(2) . .
C35 C34 N10 Ni2 37.7(2) . .
N9 C33 N10 C34 176.2(2) . .
N9 C33 N10 Ni2 -61.6(2) . .
C34 C35 N11 C44 170.3(2) . .
C34 C35 N11 Ni2 45.9(2) . .
N12 C44 N11 C35 -176.6(2) . .
N12 C44 N11 Ni2 -56.2(3) . .
N11 C44 N12 C36 76.0(3) . .
N11 C44 N12 C37 -61.3(3) . .
N7 C36 N12 C44 -69.3(3) . .
N7 C36 N12 C37 66.4(3) . .
C38 C37 N12 C44 -149.5(3) . .
C38 C37 N12 C36 72.9(3) . .
N15 C55 N13 C45 -179.8(2) 2_556 .
N15 C55 N13 Ni3 59.6(3) 2_556 .
C46 C45 N13 C55 -166.2(2) . .
C46 C45 N13 Ni3 -41.7(2) . .
C45 C46 N14 C47 -169.9(2) . .
C45 C46 N14 Ni3 -42.3(2) . .
N15 C47 N14 C46 175.0(2) . .
N15 C47 N14 Ni3 52.4(3) . .
N14 C47 N15 C55 -68.1(3) . 2_556
N14 C47 N15 C48 66.6(3) . .
C49 C48 N15 C55 -155.3(3) . 2_556
C49 C48 N15 C47 68.3(4) . .
C57 C56 N16 C66 169.1(2) . .
C57 C56 N16 Ni4 41.5(2) . .
N18 C66 N16 C56 -175.3(2) 2_777 .
N18 C66 N16 Ni4 -52.5(3) 2_777 .
C56 C57 N17 C58 165.5(2) . .
C56 C57 N17 Ni4 41.8(2) . .
N18 C58 N17 C57 -178.2(2) . .
N18 C58 N17 Ni4 -58.2(2) . .
N17 C58 N18 C66 72.8(3) . 2_777
N17 C58 N18 C59 -71.6(3) . .
C60 C59 N18 C66 110.6(3) . 2_777
C60 C59 N18 C58 -104.3(3) . .
O13 C85 N19 C86 0.1(5) . .
O13 C85 N19 C87 -178.4(3) . .
O14 C88 N20 C89 1.5(4) . .
O14 C88 N20 C90 178.3(3) . .
C13 N5 Ni1 N4 -14.69(18) . .
C14 N5 Ni1 N4 -142.47(18) . .
C13 N5 Ni1 N2 54(5) . .
C14 N5 Ni1 N2 -73(5) . .
C13 N5 Ni1 N1 166.10(18) . .
C14 N5 Ni1 N1 38.33(18) . .
C13 N5 Ni1 O1 74.57(18) . .
C14 N5 Ni1 O1 -53.20(17) . .
C13 N5 Ni1 O11 -108.11(18) . 1_544
C14 N5 Ni1 O11 124.12(17) . 1_544
C12 N4 Ni1 N5 -15.71(18) . .
C11 N4 Ni1 N5 -141.46(19) . .
C12 N4 Ni1 N2 165.38(18) . .
C11 N4 Ni1 N2 39.63(19) . .
C12 N4 Ni1 N1 94(6) . .
C11 N4 Ni1 N1 -31(7) . .
C12 N4 Ni1 O1 -101.76(18) . .
C11 N4 Ni1 O1 132.49(18) . .
C12 N4 Ni1 O11 76.98(18) . 1_544
C11 N4 Ni1 O11 -48.77(18) . 1_544
C2 N2 Ni1 N5 126(5) . .
C3 N2 Ni1 N5 -106(5) . .
C2 N2 Ni1 N4 -164.95(17) . .
C3 N2 Ni1 N4 -37.58(18) . .
C2 N2 Ni1 N1 14.26(17) . .
C3 N2 Ni1 N1 141.62(18) . .
C2 N2 Ni1 O1 105.90(17) . .
C3 N2 Ni1 O1 -126.74(17) . .
C2 N2 Ni1 O11 -71.43(17) . 1_544
C3 N2 Ni1 O11 55.93(17) . 1_544
C1 N1 Ni1 N5 -163.20(18) . .
C22 N1 Ni1 N5 -36.3(2) . .
C1 N1 Ni1 N4 87(6) . .
C22 N1 Ni1 N4 -146(6) . .
C1 N1 Ni1 N2 15.71(18) . .
C22 N1 Ni1 N2 142.6(2) . .
C1 N1 Ni1 O1 -77.08(18) . .
C22 N1 Ni1 O1 49.77(19) . .
C1 N1 Ni1 O11 104.19(18) . 1_544
C22 N1 Ni1 O11 -128.95(19) . 1_544
C36 N7 Ni2 N11 -28.65(18) . .
C23 N7 Ni2 N11 -156.30(16) . .
C36 N7 Ni2 N10 118.1(19) . .
C23 N7 Ni2 N10 -10(2) . .
C36 N7 Ni2 N8 148.10(18) . .
C23 N7 Ni2 N8 20.45(16) . .
C36 N7 Ni2 O7 -118.10(17) . .
C23 N7 Ni2 O7 114.25(16) . .
C36 N7 Ni2 O3 58.24(17) . .
C23 N7 Ni2 O3 -69.41(16) . .
C35 N11 Ni2 N7 158.56(16) . .
C44 N11 Ni2 N7 32.9(2) . .
C35 N11 Ni2 N10 -20.02(17) . .
C44 N11 Ni2 N10 -145.67(19) . .
C35 N11 Ni2 N8 24.0(12) . .
C44 N11 Ni2 N8 -101.7(11) . .
C35 N11 Ni2 O7 -109.20(17) . .
C44 N11 Ni2 O7 125.15(19) . .
C35 N11 Ni2 O3 73.36(17) . .
C44 N11 Ni2 O3 -52.29(19) . .
C34 N10 Ni2 N7 -157.0(18) . .
C33 N10 Ni2 N7 77.0(19) . .
C34 N10 Ni2 N11 -10.09(16) . .
C33 N10 Ni2 N11 -136.07(17) . .
C34 N10 Ni2 N8 173.08(16) . .
C33 N10 Ni2 N8 47.10(17) . .
C34 N10 Ni2 O7 79.15(16) . .
C33 N10 Ni2 O7 -46.83(17) . .
C34 N10 Ni2 O3 -97.27(16) . .
C33 N10 Ni2 O3 136.75(17) . .
C24 N8 Ni2 N7 9.52(17) . .
C25 N8 Ni2 N7 136.05(18) . .
C24 N8 Ni2 N11 144.4(10) . .
C25 N8 Ni2 N11 -89.0(11) . .
C24 N8 Ni2 N10 -171.78(17) . .
C25 N8 Ni2 N10 -45.24(18) . .
C24 N8 Ni2 O7 -82.56(17) . .
C25 N8 Ni2 O7 43.97(18) . .
C24 N8 Ni2 O3 95.08(17) . .
C25 N8 Ni2 O3 -138.39(18) . .
C55 N13 Ni3 N13 19(100) . 2_556
C45 N13 Ni3 N13 -107(100) . 2_556
C55 N13 Ni3 N14 139.95(18) . .
C45 N13 Ni3 N14 14.56(16) . .
C55 N13 Ni3 N14 -40.05(18) . 2_556
C45 N13 Ni3 N14 -165.44(16) . 2_556
C55 N13 Ni3 O5 -132.62(18) . .
C45 N13 Ni3 O5 101.98(16) . .
C55 N13 Ni3 O5 47.38(18) . 2_556
C45 N13 Ni3 O5 -78.02(16) . 2_556
C46 N14 Ni3 N13 -164.60(16) . 2_556
C47 N14 Ni3 N13 -37.29(18) . 2_556
C46 N14 Ni3 N13 15.40(16) . .
C47 N14 Ni3 N13 142.71(18) . .
C46 N14 Ni3 N14 79(100) . 2_556
C47 N14 Ni3 N14 -154(100) . 2_556
C46 N14 Ni3 O5 -73.07(16) . .
C47 N14 Ni3 O5 54.24(17) . .
C46 N14 Ni3 O5 106.93(16) . 2_556
C47 N14 Ni3 O5 -125.76(17) . 2_556
C56 N16 Ni4 N16 81(100) . 2_777
C66 N16 Ni4 N16 -46(100) . 2_777
C56 N16 Ni4 N17 -14.81(16) . .
C66 N16 Ni4 N17 -142.05(17) . .
C56 N16 Ni4 N17 165.19(16) . 2_777
C66 N16 Ni4 N17 37.95(17) . 2_777
C56 N16 Ni4 O9 -105.75(16) . 2_777
C66 N16 Ni4 O9 127.01(17) . 2_777
C56 N16 Ni4 O9 74.25(16) . .
C66 N16 Ni4 O9 -52.99(17) . .
C57 N17 Ni4 N16 164.98(16) . 2_777
C58 N17 Ni4 N16 39.96(18) . 2_777
C57 N17 Ni4 N16 -15.02(16) . .
C58 N17 Ni4 N16 -140.04(18) . .
C57 N17 Ni4 N17 -86(100) . 2_777
C58 N17 Ni4 N17 149(100) . 2_777
C57 N17 Ni4 O9 77.37(16) . 2_777
C58 N17 Ni4 O9 -47.64(17) . 2_777
C57 N17 Ni4 O9 -102.63(16) . .
C58 N17 Ni4 O9 132.36(17) . .
O2 C71 O1 Ni1 -25.9(5) . .
C70 C71 O1 Ni1 154.47(19) . .
N5 Ni1 O1 C71 -160.8(3) . .
N4 Ni1 O1 C71 -75.3(3) . .
N2 Ni1 O1 C71 18.7(3) . .
N1 Ni1 O1 C71 104.5(3) . .
O11 Ni1 O1 C71 130.7(14) 1_544 .
O4 C67 O3 Ni2 1.0(4) . .
C68 C67 O3 Ni2 -177.79(17) . .
N7 Ni2 O3 C67 155.8(2) . .
N11 Ni2 O3 C67 -107.1(2) . .
N10 Ni2 O3 C67 -22.0(2) . .
N8 Ni2 O3 C67 69.4(2) . .
O7 Ni2 O3 C67 -144.4(9) . .
O6 C74 O5 Ni3 3.9(5) . .
C73 C74 O5 Ni3 -175.56(18) . .
N13 Ni3 O5 C74 -86.0(3) 2_556 .
N13 Ni3 O5 C74 94.0(3) . .
N14 Ni3 O5 C74 179.8(3) . .
N14 Ni3 O5 C74 -0.2(3) 2_556 .
O5 Ni3 O5 C74 100(100) 2_556 .
O8 C76 O7 Ni2 1.3(5) . .
C77 C76 O7 Ni2 -177.81(17) . .
N7 Ni2 O7 C76 -8.0(3) . .
N11 Ni2 O7 C76 -104.9(2) . .
N10 Ni2 O7 C76 169.8(2) . .
N8 Ni2 O7 C76 78.4(3) . .
O3 Ni2 O7 C76 -67.7(11) . .
O10 C80 O9 Ni4 -4.6(4) . .
C79 C80 O9 Ni4 176.37(16) . .
N16 Ni4 O9 C80 12.6(2) 2_777 .
N16 Ni4 O9 C80 -167.4(2) . .
N17 Ni4 O9 C80 -81.9(2) . .
N17 Ni4 O9 C80 98.1(2) 2_777 .
O9 Ni4 O9 C80 95(100) 2_777 .
O12 C83 O11 Ni1 12.8(4) . 1_566
C82 C83 O11 Ni1 -167.45(16) . 1_566
C17 C16 C21 C18 1.6(5) . .
C15 C16 C21 C18 -177.0(3) . .
C19 C18 C21 C16 -0.1(5) . .
C19 C20 C17 F2 -179.9(4) . .
C19 C20 C17 C16 -0.9(6) . .
C21 C16 C17 F2 177.9(3) . .
C15 C16 C17 F2 -3.5(5) . .
C21 C16 C17 C20 -1.1(5) . .
C15 C16 C17 C20 177.6(4) . .
C39 C38 C43 C40 -0.8(5) . .
C37 C38 C43 C40 -175.4(3) . .
C41 C40 C43 C38 -0.4(5) . .
C41 C42 C39 C38 0.1(6) . .
C41 C42 C39 F4 167.9(4) . .
C43 C38 C39 C42 1.0(5) . .
C37 C38 C39 C42 175.6(3) . .
C43 C38 C39 F4 -166.4(3) . .
C37 C38 C39 F4 8.2(5) . .
C92 N21 C91 O15 -4.3(10) . .
C93 N21 C91 O15 -174.9(6) . .
C92' N21' C91' O15' 0.5(19) . .
C93' N21' C91' O15' -175.8(11) . .
