#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:56:40 +0300 (Wed, 05 May 2021) $
#$Revision: 264929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060444.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_7060444
loop_
_publ_author_name
'Akhtar, Sohel'
'Singha, Pabitra'
'De, Avik'
'Das, Krishna Sundar'
'Saha, Sayan'
'Bala, Sukhen'
'Mondal, Raju'
_publ_section_title
;
 Construction of a series of metal-directed MOFs to explore their physical
 and chemical properties
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6438
_journal_page_last               6449
_journal_paper_doi               10.1039/D0NJ03424J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C78 H63 N18 Ni3 O12'
_chemical_formula_weight         1620.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.355(2)
_cell_angle_beta                 112.7570(10)
_cell_angle_gamma                92.171(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1952(7)
_cell_length_b                   17.0749(9)
_cell_length_c                   17.2622(9)
_cell_measurement_reflns_used    10961
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.097
_cell_measurement_theta_min      2.392
_cell_volume                     3619.3(3)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.181
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.181
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.181
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.122
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), wR2(int)=0.1562 before correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.298
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         21005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11321
_reflns_number_total             21005
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03424j2.cif
_cod_data_source_block           mo_PROBHATTRC160519_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060438--7060444.cif.
;
_cod_original_cell_volume        3619.2(3)
_cod_database_code               7060444
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.43399(3) 0.27742(3) 0.71275(3) 0.02276(11) Uani 1 1 d . . . . .
Ni2 Ni 1.10288(3) 0.62324(3) 0.37953(3) 0.02585(11) Uani 1 1 d . . . . .
Ni3 Ni 0.23361(3) 0.07678(3) -0.04024(3) 0.02677(12) Uani 1 1 d . . . . .
O1 O 0.41710(16) -0.31524(15) 0.18014(17) 0.0301(5) Uani 1 1 d . . . . .
O2 O 0.51797(17) -0.18903(15) 0.23043(16) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.23757(18) -0.03374(16) -0.02510(17) 0.0350(6) Uani 1 1 d . . . . .
O4 O 0.3986(2) -0.0143(2) 0.0586(2) 0.0600(8) Uani 1 1 d . . . . .
N1 N 0.0751(2) -0.2788(2) 0.0006(3) 0.0497(9) Uani 1 1 d . . . . .
N2 N 0.0612(3) -0.3305(3) 0.0298(3) 0.0557(10) Uani 1 1 d . . . . .
N3 N 0.0403(3) -0.3789(3) 0.0519(4) 0.0819(14) Uani 1 1 d . . . . .
C1 C 0.4337(2) -0.2422(2) 0.1795(2) 0.0280(7) Uani 1 1 d . . . . .
C2 C 0.3498(2) -0.2173(2) 0.1206(2) 0.0295(7) Uani 1 1 d . . . . .
C3 C 0.2535(3) -0.2611(2) 0.0883(2) 0.0340(8) Uani 1 1 d . . . . .
H3 H 0.241504 -0.307205 0.102479 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1760(3) -0.2377(2) 0.0358(3) 0.0367(8) Uani 1 1 d . . . . .
C5 C 0.1942(3) -0.1693(2) 0.0150(3) 0.0379(8) Uani 1 1 d . . . . .
H5 H 0.140424 -0.153087 -0.021049 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2887(3) -0.1258(2) 0.0463(2) 0.0319(8) Uani 1 1 d . . . . .
C7 C 0.3671(3) -0.1494(2) 0.1004(2) 0.0323(8) Uani 1 1 d . . . . .
H7 H 0.432759 -0.118795 0.123634 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3122(3) -0.0501(3) 0.0262(3) 0.0355(8) Uani 1 1 d . . . . .
O1A O 0.08004(16) 0.03602(15) -0.13736(17) 0.0304(5) Uani 1 1 d . . . . .
O2A O 0.16587(16) 0.16865(16) -0.08945(17) 0.0335(5) Uani 1 1 d . . . . .
O3A O -0.16156(17) 0.24805(16) -0.40161(17) 0.0337(5) Uani 1 1 d . . . . .
O4A O -0.01317(18) 0.32464(17) -0.28730(18) 0.0361(6) Uani 1 1 d . . . . .
N1A N -0.2797(2) 0.0494(2) -0.2992(2) 0.0429(8) Uani 1 1 d . . . . .
N2A N -0.2817(2) -0.0015(2) -0.2649(2) 0.0399(7) Uani 1 1 d . . . . .
N3A N -0.2937(2) -0.0492(2) -0.2392(3) 0.0511(9) Uani 1 1 d . . . . .
C1A C 0.0856(2) 0.1104(2) -0.1363(3) 0.0303(7) Uani 1 1 d . . . . .
C2A C -0.0062(2) 0.1281(2) -0.1945(2) 0.0295(7) Uani 1 1 d . . . . .
C3A C -0.0969(2) 0.0806(2) -0.2180(2) 0.0320(7) Uani 1 1 d . . . . .
H3A H -0.100015 0.038613 -0.196142 0.038 Uiso 1 1 calc R U . . .
C4A C -0.1829(2) 0.0941(2) -0.2730(3) 0.0313(7) Uani 1 1 d . . . . .
C5A C -0.1783(3) 0.1520(2) -0.3090(3) 0.0327(8) Uani 1 1 d . . . . .
H5A H -0.237388 0.159657 -0.348714 0.039 Uiso 1 1 calc R U . . .
C6A C -0.0878(2) 0.1992(2) -0.2872(2) 0.0296(7) Uani 1 1 d . . . . .
C7A C -0.0011(2) 0.1886(2) -0.2280(2) 0.0294(7) Uani 1 1 d . . . . .
H7A H 0.060950 0.222375 -0.210562 0.035 Uiso 1 1 calc R U . . .
C8A C -0.0867(3) 0.2607(2) -0.3283(3) 0.0311(7) Uani 1 1 d . . . . .
O1B O 1.3224(2) 0.7020(2) 0.5335(3) 0.0669(9) Uani 1 1 d . . . . .
O2B O 1.19864(18) 0.58548(17) 0.46893(18) 0.0386(6) Uani 1 1 d . . . . .
O3B O 1.44066(17) 0.38200(15) 0.68926(17) 0.0305(5) Uani 1 1 d . . . . .
O4B O 1.28981(18) 0.40772(18) 0.6523(2) 0.0465(7) Uani 1 1 d . . . . .
N1B N 1.6300(2) 0.5894(2) 0.6458(2) 0.0451(8) Uani 1 1 d . . . . .
N2B N 1.6552(2) 0.6397(2) 0.6192(2) 0.0431(8) Uani 1 1 d . . . . .
N3B N 1.6902(3) 0.6849(3) 0.6007(3) 0.0575(10) Uani 1 1 d . . . . .
C1B C 1.2884(3) 0.6256(3) 0.5160(3) 0.0387(9) Uani 1 1 d . . . . .
C2B C 1.3603(3) 0.5788(2) 0.5570(3) 0.0340(8) Uani 1 1 d . . . . .
C3B C 1.4579(3) 0.6045(2) 0.5775(3) 0.0353(8) Uani 1 1 d . . . . .
H3B H 1.477040 0.647157 0.561805 0.042 Uiso 1 1 calc R U . . .
C4B C 1.5278(2) 0.5671(2) 0.6214(3) 0.0333(8) Uani 1 1 d . . . . .
C5B C 1.5004(3) 0.5055(2) 0.6452(3) 0.0342(8) Uani 1 1 d . . . . .
H5B H 1.548151 0.479585 0.674003 0.041 Uiso 1 1 calc R U . . .
C6B C 1.4034(2) 0.4815(2) 0.6271(2) 0.0292(7) Uani 1 1 d . . . . .
C7B C 1.3324(3) 0.5169(2) 0.5803(2) 0.0312(7) Uani 1 1 d . . . . .
H7B H 1.265227 0.498382 0.564523 0.037 Uiso 1 1 calc R U . . .
C8B C 1.3732(2) 0.4183(2) 0.6573(3) 0.0313(7) Uani 1 1 d . . . . .
N4 N 0.2728(2) 0.0236(2) -0.1531(2) 0.0337(7) Uani 1 1 d . . . . .
N5 N 0.52022(19) -0.21067(18) -0.60314(19) 0.0263(6) Uani 1 1 d . . . . .
C9 C 0.3468(3) -0.0156(3) -0.1460(3) 0.0466(10) Uani 1 1 d . . . . .
H9 H 0.380283 -0.020772 -0.089803 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3777(3) -0.0495(3) -0.2174(3) 0.0547(12) Uani 1 1 d . . . . .
H10 H 0.431301 -0.077142 -0.209447 0.066 Uiso 1 1 calc R U . . .
C11 C 0.3300(3) -0.0430(3) -0.3010(3) 0.0468(10) Uani 1 1 d . . . . .
C12 C 0.2568(3) 0.0020(3) -0.3047(3) 0.0525(11) Uani 1 1 d . . . . .
H12 H 0.225191 0.012042 -0.357863 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2289(3) 0.0325(3) -0.2326(3) 0.0478(10) Uani 1 1 d . . . . .
H13 H 0.176229 0.061277 -0.238626 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4672(3) -0.1503(3) -0.5998(3) 0.0393(9) Uani 1 1 d . . . . .
H14 H 0.443394 -0.138343 -0.652291 0.047 Uiso 1 1 calc R U . . .
C15 C 0.4446(3) -0.1037(3) -0.5248(3) 0.0519(11) Uani 1 1 d . . . . .
H15 H 0.406668 -0.060989 -0.526313 0.062 Uiso 1 1 calc R U . . .
C16 C 0.4783(3) -0.1202(3) -0.4462(3) 0.0493(11) Uani 1 1 d . . . . .
C17 C 0.5318(3) -0.1839(3) -0.4517(3) 0.0469(10) Uani 1 1 d . . . . .
H17 H 0.555275 -0.199009 -0.401556 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5515(3) -0.2256(2) -0.5280(3) 0.0414(9) Uani 1 1 d . . . . .
H18 H 0.590108 -0.268078 -0.527965 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3557(3) -0.0821(4) -0.3836(3) 0.0651(14) Uani 1 1 d . . . . .
H19A H 0.324809 -0.147056 -0.421075 0.078 Uiso 1 1 calc R U . . .
H19B H 0.325215 -0.055820 -0.425789 0.078 Uiso 1 1 calc R U . . .
C20 C 0.4567(3) -0.0702(4) -0.3612(3) 0.0748(17) Uani 1 1 d . . . . .
H20A H 0.489312 -0.089923 -0.313144 0.090 Uiso 1 1 calc R U . . .
H20B H 0.486369 -0.005595 -0.331212 0.090 Uiso 1 1 calc R U . . .
N4A N 0.81470(19) 0.87011(18) 0.93421(19) 0.0277(6) Uani 1 1 d . . . . .
N5A N 1.0474(2) 0.68512(18) 0.4782(2) 0.0297(6) Uani 1 1 d . . . . .
C9A C 0.8749(2) 0.9256(2) 0.9293(2) 0.0312(7) Uani 1 1 d . . . . .
H9A H 0.884707 0.988155 0.966857 0.037 Uiso 1 1 calc R U . . .
C10A C 0.9228(3) 0.8973(2) 0.8732(3) 0.0338(8) Uani 1 1 d . . . . .
H10A H 0.964612 0.939726 0.872748 0.041 Uiso 1 1 calc R U . . .
C11A C 0.9102(3) 0.8063(2) 0.8169(3) 0.0327(8) Uani 1 1 d . . . . .
C12A C 0.8472(3) 0.7486(2) 0.8213(3) 0.0361(8) Uani 1 1 d . . . . .
H12A H 0.834933 0.685819 0.783306 0.043 Uiso 1 1 calc R U . . .
C13A C 0.8027(3) 0.7826(2) 0.8806(3) 0.0335(8) Uani 1 1 d . . . . .
H13A H 0.761450 0.741769 0.883481 0.040 Uiso 1 1 calc R U . . .
C14A C 1.1092(3) 0.7542(2) 0.5639(3) 0.0384(9) Uani 1 1 d . . . . .
H14A H 1.175465 0.772360 0.576914 0.046 Uiso 1 1 calc R U . . .
C15A C 1.0789(3) 0.8001(2) 0.6342(3) 0.0399(9) Uani 1 1 d . . . . .
H15A H 1.124216 0.849368 0.693463 0.048 Uiso 1 1 calc R U . . .
C16A C 0.9832(3) 0.7742(2) 0.6183(3) 0.0369(8) Uani 1 1 d . . . . .
C17A C 0.9206(3) 0.7027(3) 0.5301(3) 0.0373(8) Uani 1 1 d . . . . .
H17A H 0.854476 0.682068 0.515791 0.045 Uiso 1 1 calc R U . . .
C18A C 0.9547(3) 0.6616(2) 0.4630(3) 0.0333(8) Uani 1 1 d . . . . .
H18A H 0.909824 0.613696 0.402334 0.040 Uiso 1 1 calc R U . . .
C19A C 0.9488(3) 0.8205(3) 0.6938(3) 0.0439(10) Uani 1 1 d . . . . .
H19C H 0.879281 0.822044 0.662943 0.053 Uiso 1 1 calc R U . . .
H19D H 0.988819 0.882887 0.737199 0.053 Uiso 1 1 calc R U . . .
C20A C 0.9586(3) 0.7713(3) 0.7514(3) 0.0421(9) Uani 1 1 d . . . . .
H20C H 0.927923 0.706779 0.706809 0.051 Uiso 1 1 calc R U . . .
H20D H 1.029171 0.778080 0.790057 0.051 Uiso 1 1 calc R U . . .
N4B N 1.3919(2) 0.34198(17) 0.82215(19) 0.0261(6) Uani 1 1 d . . . . .
N5B N 1.1683(2) 0.56879(18) 1.2866(2) 0.0280(6) Uani 1 1 d . . . . .
C9B C 1.3417(3) 0.2946(2) 0.8434(3) 0.0349(8) Uani 1 1 d . . . . .
H9B H 1.335531 0.231858 0.815593 0.042 Uiso 1 1 calc R U . . .
C10B C 1.2987(3) 0.3318(2) 0.9035(3) 0.0374(8) Uani 1 1 d . . . . .
H10B H 1.261781 0.294726 0.914249 0.045 Uiso 1 1 calc R U . . .
C11B C 1.3094(3) 0.4237(3) 0.9483(3) 0.0356(8) Uani 1 1 d . . . . .
C12B C 1.3656(3) 0.4733(2) 0.9298(3) 0.0363(8) Uani 1 1 d . . . . .
H12B H 1.377537 0.536658 0.960806 0.044 Uiso 1 1 calc R U . . .
C13B C 1.4038(3) 0.4309(2) 0.8666(2) 0.0338(8) Uani 1 1 d . . . . .
H13B H 1.440362 0.466296 0.853949 0.041 Uiso 1 1 calc R U . . .
C14B C 1.2522(2) 0.6182(2) 1.3044(3) 0.0333(8) Uani 1 1 d . . . . .
H14B H 1.278406 0.676942 1.357370 0.040 Uiso 1 1 calc R U . . .
C15B C 1.3015(2) 0.5872(2) 1.2492(3) 0.0352(8) Uani 1 1 d . . . . .
H15B H 1.360198 0.624642 1.264701 0.042 Uiso 1 1 calc R U . . .
C16B C 1.2666(3) 0.5025(2) 1.1718(3) 0.0334(8) Uani 1 1 d . . . . .
C17B C 1.1805(3) 0.4510(3) 1.1547(3) 0.0382(9) Uani 1 1 d . . . . .
H17B H 1.153422 0.391544 1.103167 0.046 Uiso 1 1 calc R U . . .
C18B C 1.1359(3) 0.4867(2) 1.2127(3) 0.0363(8) Uani 1 1 d . . . . .
H18B H 1.077517 0.450238 1.199180 0.044 Uiso 1 1 calc R U . . .
C19B C 1.3174(3) 0.4659(3) 1.1092(3) 0.0416(9) Uani 1 1 d . . . . .
H19E H 1.320261 0.404047 1.096735 0.050 Uiso 1 1 calc R U . . .
H19F H 1.385811 0.502552 1.142990 0.050 Uiso 1 1 calc R U . . .
C20B C 1.2639(3) 0.4662(3) 1.0146(3) 0.0428(9) Uani 1 1 d . . . . .
H20E H 1.194218 0.433404 0.983332 0.051 Uiso 1 1 calc R U . . .
H20F H 1.265323 0.528571 1.027075 0.051 Uiso 1 1 calc R U . . .
N4C N 0.9939(2) 0.50757(19) 0.3120(2) 0.0334(7) Uani 1 1 d . . . . .
N5C N 0.3726(2) 0.1632(2) 0.0489(2) 0.0331(7) Uani 1 1 d . . . . .
C9C C 0.9186(3) 0.4846(3) 0.2267(3) 0.0390(9) Uani 1 1 d . . . . .
H9C H 0.921525 0.516884 0.194242 0.047 Uiso 1 1 calc R U . . .
C10C C 0.8375(3) 0.4160(3) 0.1846(3) 0.0455(10) Uani 1 1 d . . . . .
H10C H 0.785951 0.401541 0.123820 0.055 Uiso 1 1 calc R U . . .
C11C C 0.8303(3) 0.3682(3) 0.2299(3) 0.0466(10) Uani 1 1 d . . . . .
C12C C 0.9076(3) 0.3922(3) 0.3178(3) 0.0503(11) Uani 1 1 d . . . . .
H12C H 0.905578 0.361667 0.352180 0.060 Uiso 1 1 calc R U . . .
C13C C 0.9883(3) 0.4612(2) 0.3559(3) 0.0372(8) Uani 1 1 d . . . . .
H13C H 1.041653 0.475838 0.415772 0.045 Uiso 1 1 calc R U . . .
C14C C 0.4112(3) 0.2037(3) 0.0136(3) 0.0501(10) Uani 1 1 d . . . . .
H14C H 0.372863 0.193227 -0.049817 0.060 Uiso 1 1 calc R U . . .
C15C C 0.5042(4) 0.2597(3) 0.0655(4) 0.0660(14) Uani 1 1 d . . . . .
H15C H 0.528690 0.286354 0.037212 0.079 Uiso 1 1 calc R U . . .
C16C C 0.5619(3) 0.2774(3) 0.1581(4) 0.0623(14) Uani 1 1 d . . . . .
C17C C 0.5210(3) 0.2377(3) 0.1955(3) 0.0581(13) Uani 1 1 d . . . . .
H17C H 0.556929 0.248642 0.259487 0.070 Uiso 1 1 calc R U . . .
C18C C 0.4275(3) 0.1823(3) 0.1390(3) 0.0444(9) Uani 1 1 d . . . . .
H18C H 0.400725 0.156098 0.166304 0.053 Uiso 1 1 calc R U . . .
C19C C 0.7372(3) 0.2966(3) 0.1852(3) 0.0581(12) Uani 1 1 d . . . . .
H19G H 0.709809 0.266618 0.114545 0.070 Uiso 1 1 calc R U . . .
H19H H 0.752720 0.251036 0.206175 0.070 Uiso 1 1 calc R U . . .
C20C C 0.6641(4) 0.3380(3) 0.2149(4) 0.104(3) Uani 1 1 d . . . . .
H20G H 0.661462 0.392634 0.208077 0.125 Uiso 1 1 calc R U . . .
H20H H 0.686317 0.356255 0.283537 0.125 Uiso 1 1 calc R U . . .
N4D N 1.2883(2) 0.20074(18) 0.6176(2) 0.0291(6) Uani 1 1 d . . . . .
C9D C 1.2117(2) 0.2294(2) 0.6290(3) 0.0337(8) Uani 1 1 d . . . . .
H9D H 1.221528 0.290821 0.671121 0.040 Uiso 1 1 calc R U . . .
C10D C 1.1190(3) 0.1745(2) 0.5828(3) 0.0396(9) Uani 1 1 d . . . . .
H10D H 1.067522 0.197565 0.595807 0.048 Uiso 1 1 calc R U . . .
C11D C 1.1007(3) 0.0855(3) 0.5173(3) 0.0382(8) Uani 1 1 d . . . . .
C12D C 1.1784(3) 0.0570(3) 0.5017(3) 0.0451(10) Uani 1 1 d . . . . .
H12D H 1.168996 -0.002803 0.455576 0.054 Uiso 1 1 calc R U . . .
C13D C 1.2701(3) 0.1151(2) 0.5528(3) 0.0409(9) Uani 1 1 d . . . . .
H13D H 1.322989 0.093310 0.541659 0.049 Uiso 1 1 calc R U . . .
C19D C 1.0022(3) 0.0227(3) 0.4704(3) 0.0495(10) Uani 1 1 d . . . . .
H19I H 0.989481 -0.023557 0.405479 0.074 Uiso 1 1 calc R U . . .
H19J H 0.950337 0.056077 0.463729 0.074 Uiso 1 1 calc R U . . .
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'
Ni Ni 0.3393 1.1124 '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'
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
_geom_angle_publ_flag
O3B Ni1 N4B 93.42(10) . . ?
O3B Ni1 N4D 103.67(11) . . ?
N4B Ni1 N4D 90.31(10) . . ?
O3B Ni1 O2 159.22(10) . 2_756 ?
N4B Ni1 O2 88.44(9) . 2_756 ?
N4D Ni1 O2 97.01(10) . 2_756 ?
O3B Ni1 O1 97.27(9) . 2_756 ?
N4B Ni1 O1 88.88(10) . 2_756 ?
N4D Ni1 O1 159.06(10) . 2_756 ?
O2 Ni1 O1 62.05(9) 2_756 2_756 ?
O3B Ni1 N5 87.43(10) . 2_755 ?
N4B Ni1 N5 178.62(10) . 2_755 ?
N4D Ni1 N5 90.54(10) . 2_755 ?
O2 Ni1 N5 90.38(9) 2_756 2_755 ?
O1 Ni1 N5 89.94(9) 2_756 2_755 ?
O3B Ni1 C1 128.31(11) . 2_756 ?
N4B Ni1 C1 89.26(11) . 2_756 ?
N4D Ni1 C1 127.95(11) . 2_756 ?
O2 Ni1 C1 30.95(10) 2_756 2_756 ?
O1 Ni1 C1 31.12(9) 2_756 2_756 ?
N5 Ni1 C1 89.36(11) 2_755 2_756 ?
O2B Ni2 N4C 93.28(11) . . ?
O2B Ni2 N5A 90.57(10) . . ?
N4C Ni2 N5A 89.91(11) . . ?
O2B Ni2 N5B 88.31(10) . 1_554 ?
N4C Ni2 N5B 94.27(10) . 1_554 ?
N5A Ni2 N5B 175.72(11) . 1_554 ?
O2B Ni2 O3A 113.28(10) . 2_665 ?
N4C Ni2 O3A 153.43(11) . 2_665 ?
N5A Ni2 O3A 89.80(10) . 2_665 ?
N5B Ni2 O3A 86.86(9) 1_554 2_665 ?
O2B Ni2 O4A 173.64(10) . 2_665 ?
N4C Ni2 O4A 92.85(11) . 2_665 ?
N5A Ni2 O4A 91.11(10) . 2_665 ?
N5B Ni2 O4A 89.58(10) 1_554 2_665 ?
O3A Ni2 O4A 60.60(9) 2_665 2_665 ?
O2B Ni2 C8A 143.35(11) . 2_665 ?
N4C Ni2 C8A 123.12(12) . 2_665 ?
N5A Ni2 C8A 93.34(10) . 2_665 ?
N5B Ni2 C8A 85.12(10) 1_554 2_665 ?
O3A Ni2 C8A 30.45(10) 2_665 2_665 ?
O4A Ni2 C8A 30.39(10) 2_665 2_665 ?
O3 Ni3 N5C 107.84(11) . . ?
O3 Ni3 N4A 88.94(10) . 2_666 ?
N5C Ni3 N4A 93.16(11) . 2_666 ?
O3 Ni3 N4 92.74(11) . . ?
N5C Ni3 N4 89.66(11) . . ?
N4A Ni3 N4 176.10(11) 2_666 . ?
O3 Ni3 O1A 95.76(9) . . ?
N5C Ni3 O1A 156.23(10) . . ?
N4A Ni3 O1A 84.28(10) 2_666 . ?
N4 Ni3 O1A 92.05(10) . . ?
O3 Ni3 O2A 156.60(10) . . ?
N5C Ni3 O2A 95.31(10) . . ?
N4A Ni3 O2A 86.38(10) 2_666 . ?
N4 Ni3 O2A 90.69(10) . . ?
O1A Ni3 O2A 60.97(8) . . ?
O3 Ni3 C1A 126.21(11) . . ?
N5C Ni3 C1A 125.72(11) . . ?
N4A Ni3 C1A 83.98(11) 2_666 . ?
N4 Ni3 C1A 92.19(11) . . ?
O1A Ni3 C1A 30.53(9) . . ?
O2A Ni3 C1A 30.45(9) . . ?
C1 O1 Ni1 88.1(2) . 2_756 ?
C1 O2 Ni1 88.47(19) . 2_756 ?
C8 O3 Ni3 126.6(2) . . ?
N2 N1 C4 115.1(3) . . ?
N3 N2 N1 174.2(5) . . ?
O2 C1 O1 121.3(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 118.7(3) . . ?
O2 C1 Ni1 60.58(17) . 2_756 ?
O1 C1 Ni1 60.73(17) . 2_756 ?
C2 C1 Ni1 174.8(2) . 2_756 ?
C7 C2 C3 119.8(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 N1 123.6(3) . . ?
C5 C4 N1 116.6(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C8 122.5(3) . . ?
C7 C6 C8 118.4(3) . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O4 C8 O3 127.4(4) . . ?
O4 C8 C6 117.7(3) . . ?
O3 C8 C6 114.8(3) . . ?
C1A O1A Ni3 89.8(2) . . ?
C1A O2A Ni3 87.43(19) . . ?
C8A O3A Ni2 89.1(2) . 2_665 ?
C8A O4A Ni2 87.4(2) . 2_665 ?
N2A N1A C4A 114.7(3) . . ?
N3A N2A N1A 172.9(4) . . ?
O2A C1A O1A 121.7(3) . . ?
O2A C1A C2A 119.9(3) . . ?
O1A C1A C2A 118.4(3) . . ?
O2A C1A Ni3 62.12(18) . . ?
O1A C1A Ni3 59.63(17) . . ?
C2A C1A Ni3 177.9(2) . . ?
C3A C2A C7A 120.1(3) . . ?
C3A C2A C1A 119.0(3) . . ?
C7A C2A C1A 120.9(3) . . ?
C4A C3A C2A 120.4(3) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 119.7(3) . . ?
C3A C4A N1A 124.2(3) . . ?
C5A C4A N1A 116.0(3) . . ?
C4A C5A C6A 120.5(3) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A C7A 119.7(3) . . ?
C5A C6A C8A 118.5(3) . . ?
C7A C6A C8A 121.8(3) . . ?
C6A C7A C2A 119.5(3) . . ?
C6A C7A H7A 120.3 . . ?
C2A C7A H7A 120.3 . . ?
O4A C8A O3A 121.9(3) . . ?
O4A C8A C6A 119.7(3) . . ?
O3A C8A C6A 118.4(3) . . ?
O4A C8A Ni2 62.21(18) . 2_665 ?
O3A C8A Ni2 60.42(18) . 2_665 ?
C6A C8A Ni2 169.0(2) . 2_665 ?
C1B O2B Ni2 120.4(2) . . ?
C8B O3B Ni1 131.0(2) . . ?
N2B N1B C4B 117.0(3) . . ?
N3B N2B N1B 171.2(4) . . ?
O1B C1B O2B 125.1(3) . . ?
O1B C1B C2B 117.2(3) . . ?
O2B C1B C2B 117.7(3) . . ?
C7B C2B C3B 120.3(3) . . ?
C7B C2B C1B 121.7(3) . . ?
C3B C2B C1B 117.9(3) . . ?
C2B C3B C4B 119.6(3) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C5B C4B C3B 120.4(3) . . ?
C5B C4B N1B 115.8(3) . . ?
C3B C4B N1B 123.8(3) . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C5B C6B C7B 119.4(3) . . ?
C5B C6B C8B 121.0(3) . . ?
C7B C6B C8B 119.6(3) . . ?
C2B C7B C6B 120.1(3) . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
O4B C8B O3B 126.0(3) . . ?
O4B C8B C6B 119.4(3) . . ?
O3B C8B C6B 114.5(3) . . ?
C9 N4 C13 117.1(3) . . ?
C9 N4 Ni3 120.4(3) . . ?
C13 N4 Ni3 122.4(2) . . ?
C14 N5 C18 115.8(3) . . ?
C14 N5 Ni1 125.3(2) . 2_755 ?
C18 N5 Ni1 118.8(2) . 2_755 ?
N4 C9 C10 122.7(4) . . ?
N4 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 116.3(3) . . ?
C12 C11 C19 120.4(4) . . ?
C10 C11 C19 123.3(4) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N4 C13 C12 123.1(4) . . ?
N4 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
N5 C14 C15 124.1(4) . . ?
N5 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 115.6(3) . . ?
C17 C16 C20 122.7(4) . . ?
C15 C16 C20 121.7(4) . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N5 C18 C17 124.3(4) . . ?
N5 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C20 C19 C11 117.1(4) . . ?
C20 C19 H19A 108.0 . . ?
C11 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C11 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C16 114.8(4) . . ?
C19 C20 H20A 108.6 . . ?
C16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C13A N4A C9A 116.6(3) . . ?
C13A N4A Ni3 123.7(2) . 2_666 ?
C9A N4A Ni3 118.8(2) . 2_666 ?
C18A N5A C14A 117.0(3) . . ?
C18A N5A Ni2 125.2(2) . . ?
C14A N5A Ni2 117.8(2) . . ?
N4A C9A C10A 123.8(3) . . ?
N4A C9A H9A 118.1 . . ?
C10A C9A H9A 118.1 . . ?
C9A C10A C11A 119.9(3) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 116.5(3) . . ?
C10A C11A C20A 122.2(3) . . ?
C12A C11A C20A 121.3(3) . . ?
C13A C12A C11A 120.0(3) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
N4A C13A C12A 123.3(3) . . ?
N4A C13A H13A 118.4 . . ?
C12A C13A H13A 118.4 . . ?
N5A C14A C15A 122.0(3) . . ?
N5A C14A H14A 119.0 . . ?
C15A C14A H14A 119.0 . . ?
C16A C15A C14A 120.5(3) . . ?
C16A C15A H15A 119.8 . . ?
C14A C15A H15A 119.8 . . ?
C17A C16A C15A 116.9(3) . . ?
C17A C16A C19A 121.2(3) . . ?
C15A C16A C19A 121.9(4) . . ?
C18A C17A C16A 119.7(3) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
N5A C18A C17A 123.9(3) . . ?
N5A C18A H18A 118.0 . . ?
C17A C18A H18A 118.0 . . ?
C16A C19A C20A 110.2(3) . . ?
C16A C19A H19C 109.6 . . ?
C20A C19A H19C 109.6 . . ?
C16A C19A H19D 109.6 . . ?
C20A C19A H19D 109.6 . . ?
H19C C19A H19D 108.1 . . ?
C11A C20A C19A 111.9(3) . . ?
C11A C20A H20C 109.2 . . ?
C19A C20A H20C 109.2 . . ?
C11A C20A H20D 109.2 . . ?
C19A C20A H20D 109.2 . . ?
H20C C20A H20D 107.9 . . ?
C9B N4B C13B 116.7(3) . . ?
C9B N4B Ni1 120.6(2) . . ?
C13B N4B Ni1 122.3(2) . . ?
C18B N5B C14B 116.0(3) . . ?
C18B N5B Ni2 125.0(2) . 1_556 ?
C14B N5B Ni2 118.9(2) . 1_556 ?
N4B C9B C10B 123.6(3) . . ?
N4B C9B H9B 118.2 . . ?
C10B C9B H9B 118.2 . . ?
C9B C10B C11B 119.7(3) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
C12B C11B C10B 116.6(3) . . ?
C12B C11B C20B 122.5(3) . . ?
C10B C11B C20B 120.9(3) . . ?
C13B C12B C11B 120.2(3) . . ?
C13B C12B H12B 119.9 . . ?
C11B C12B H12B 119.9 . . ?
N4B C13B C12B 123.1(3) . . ?
N4B C13B H13B 118.5 . . ?
C12B C13B H13B 118.5 . . ?
N5B C14B C15B 122.9(3) . . ?
N5B C14B H14B 118.6 . . ?
C15B C14B H14B 118.6 . . ?
C16B C15B C14B 120.8(3) . . ?
C16B C15B H15B 119.6 . . ?
C14B C15B H15B 119.6 . . ?
C15B C16B C17B 116.1(3) . . ?
C15B C16B C19B 122.7(3) . . ?
C17B C16B C19B 121.2(3) . . ?
C18B C17B C16B 119.6(3) . . ?
C18B C17B H17B 120.2 . . ?
C16B C17B H17B 120.2 . . ?
N5B C18B C17B 124.6(3) . . ?
N5B C18B H18B 117.7 . . ?
C17B C18B H18B 117.7 . . ?
C16B C19B C20B 111.2(3) . . ?
C16B C19B H19E 109.4 . . ?
C20B C19B H19E 109.4 . . ?
C16B C19B H19F 109.4 . . ?
C20B C19B H19F 109.4 . . ?
H19E C19B H19F 108.0 . . ?
C11B C20B C19B 112.0(3) . . ?
C11B C20B H20E 109.2 . . ?
C19B C20B H20E 109.2 . . ?
C11B C20B H20F 109.2 . . ?
C19B C20B H20F 109.2 . . ?
H20E C20B H20F 107.9 . . ?
C13C N4C C9C 117.7(3) . . ?
C13C N4C Ni2 122.0(3) . . ?
C9C N4C Ni2 119.7(3) . . ?
C18C N5C C14C 116.4(3) . . ?
C18C N5C Ni3 125.4(2) . . ?
C14C N5C Ni3 118.2(3) . . ?
N4C C9C C10C 122.4(4) . . ?
N4C C9C H9C 118.8 . . ?
C10C C9C H9C 118.8 . . ?
C9C C10C C11C 120.5(4) . . ?
C9C C10C H10C 119.8 . . ?
C11C C10C H10C 119.8 . . ?
C10C C11C C12C 117.1(4) . . ?
C10C C11C C19C 119.7(4) . . ?
C12C C11C C19C 123.1(4) . . ?
C11C C12C C13C 119.8(4) . . ?
C11C C12C H12C 120.1 . . ?
C13C C12C H12C 120.1 . . ?
N4C C13C C12C 122.6(4) . . ?
N4C C13C H13C 118.7 . . ?
C12C C13C H13C 118.7 . . ?
N5C C14C C15C 122.8(5) . . ?
N5C C14C H14C 118.6 . . ?
C15C C14C H14C 118.6 . . ?
C14C C15C C16C 120.5(4) . . ?
C14C C15C H15C 119.8 . . ?
C16C C15C H15C 119.8 . . ?
C15C C16C C17C 116.7(4) . . ?
C15C C16C C20C 120.7(5) . . ?
C17C C16C C20C 122.6(5) . . ?
C18C C17C C16C 119.4(5) . . ?
C18C C17C H17C 120.3 . . ?
C16C C17C H17C 120.3 . . ?
N5C C18C C17C 124.1(4) . . ?
N5C C18C H18C 117.9 . . ?
C17C C18C H18C 117.9 . . ?
C20C C19C C11C 109.5(4) . . ?
C20C C19C H19G 109.8 . . ?
C11C C19C H19G 109.8 . . ?
C20C C19C H19H 109.8 . . ?
C11C C19C H19H 109.8 . . ?
H19G C19C H19H 108.2 . . ?
C19C C20C C16C 113.8(4) . . ?
C19C C20C H20G 108.8 . . ?
C16C C20C H20G 108.8 . . ?
C19C C20C H20H 108.8 . . ?
C16C C20C H20H 108.8 . . ?
H20G C20C H20H 107.7 . . ?
C9D N4D C13D 116.6(3) . . ?
C9D N4D Ni1 121.9(2) . . ?
C13D N4D Ni1 120.6(2) . . ?
N4D C9D C10D 123.2(3) . . ?
N4D C9D H9D 118.4 . . ?
C10D C9D H9D 118.4 . . ?
C9D C10D C11D 120.1(3) . . ?
C9D C10D H10D 120.0 . . ?
C11D C10D H10D 120.0 . . ?
C12D C11D C10D 116.7(3) . . ?
C12D C11D C19D 121.9(4) . . ?
C10D C11D C19D 121.3(4) . . ?
C11D C12D C13D 120.1(4) . . ?
C11D C12D H12D 119.9 . . ?
C13D C12D H12D 119.9 . . ?
N4D C13D C12D 123.2(3) . . ?
N4D C13D H13D 118.4 . . ?
C12D C13D H13D 118.4 . . ?
C11D C19D C19D 111.1(4) . 2_756 ?
C11D C19D H19I 109.4 . . ?
C19D C19D H19I 109.4 2_756 . ?
C11D C19D H19J 109.4 . . ?
C19D C19D H19J 109.4 2_756 . ?
H19I C19D H19J 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3B 2.000(2) . ?
Ni1 N4B 2.096(3) . ?
Ni1 N4D 2.107(3) . ?
Ni1 O2 2.138(2) 2_756 ?
Ni1 O1 2.141(2) 2_756 ?
Ni1 N5 2.144(3) 2_755 ?
Ni1 C1 2.454(3) 2_756 ?
Ni2 O2B 2.025(3) . ?
Ni2 N4C 2.071(3) . ?
Ni2 N5A 2.089(3) . ?
Ni2 N5B 2.111(3) 1_554 ?
Ni2 O3A 2.154(2) 2_665 ?
Ni2 O4A 2.193(2) 2_665 ?
Ni2 C8A 2.477(3) 2_665 ?
Ni3 O3 2.013(2) . ?
Ni3 N5C 2.076(3) . ?
Ni3 N4A 2.093(3) 2_666 ?
Ni3 N4 2.097(3) . ?
Ni3 O1A 2.143(2) . ?
Ni3 O2A 2.197(2) . ?
Ni3 C1A 2.483(3) . ?
O1 C1 1.269(4) . ?
O2 C1 1.262(4) . ?
O3 C8 1.268(4) . ?
O4 C8 1.220(4) . ?
N1 N2 1.235(5) . ?
N1 C4 1.429(5) . ?
N2 N3 1.130(5) . ?
C1 C2 1.500(5) . ?
C2 C7 1.388(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C5 C6 1.372(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(5) . ?
C6 C8 1.537(5) . ?
C7 H7 0.9500 . ?
O1A C1A 1.262(4) . ?
O2A C1A 1.260(4) . ?
O3A C8A 1.255(4) . ?
O4A C8A 1.254(4) . ?
N1A N2A 1.248(4) . ?
N1A C4A 1.434(4) . ?
N2A N3A 1.120(4) . ?
C1A C2A 1.501(5) . ?
C2A C3A 1.386(5) . ?
C2A C7A 1.396(4) . ?
C3A C4A 1.382(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.387(5) . ?
C5A C6A 1.392(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.395(5) . ?
C6A C8A 1.502(5) . ?
C7A H7A 0.9500 . ?
O1B C1B 1.245(4) . ?
O2B C1B 1.258(4) . ?
O3B C8B 1.282(4) . ?
O4B C8B 1.237(4) . ?
N1B N2B 1.243(4) . ?
N1B C4B 1.429(4) . ?
N2B N3B 1.136(4) . ?
C1B C2B 1.512(5) . ?
C2B C7B 1.386(5) . ?
C2B C3B 1.390(5) . ?
C3B C4B 1.396(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.386(5) . ?
C5B C6B 1.389(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.406(5) . ?
C6B C8B 1.508(4) . ?
C7B H7B 0.9500 . ?
N4 C9 1.322(4) . ?
N4 C13 1.353(5) . ?
N5 C14 1.328(4) . ?
N5 C18 1.336(4) . ?
C9 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(5) . ?
C11 C19 1.505(5) . ?
C12 C13 1.367(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C16 C20 1.521(5) . ?
C17 C18 1.361(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.414(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N4A C13A 1.337(4) . ?
N4A C9A 1.344(4) . ?
N5A C18A 1.339(4) . ?
N5A C14A 1.345(5) . ?
C9A C10A 1.368(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.391(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.393(5) . ?
C11A C20A 1.508(4) . ?
C12A C13A 1.378(4) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.393(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.388(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.383(5) . ?
C16A C19A 1.507(5) . ?
C17A C18A 1.377(4) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.526(5) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
N4B C9B 1.341(4) . ?
N4B C13B 1.342(4) . ?
N5B C18B 1.328(4) . ?
N5B C14B 1.350(4) . ?
C9B C10B 1.378(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.391(5) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.391(5) . ?
C11B C20B 1.502(4) . ?
C12B C13B 1.378(4) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.378(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.401(5) . ?
C16B C19B 1.503(4) . ?
C17B C18B 1.367(5) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B C20B 1.519(5) . ?
C19B H19E 0.9900 . ?
C19B H19F 0.9900 . ?
C20B H20E 0.9900 . ?
C20B H20F 0.9900 . ?
N4C C13C 1.330(4) . ?
N4C C9C 1.340(5) . ?
N5C C18C 1.329(5) . ?
N5C C14C 1.340(4) . ?
C9C C10C 1.374(5) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.377(6) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.380(6) . ?
C11C C19C 1.519(5) . ?
C12C C13C 1.388(5) . ?
C12C H12C 0.9500 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.378(6) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.378(7) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.383(6) . ?
C16C C20C 1.508(6) . ?
C17C C18C 1.378(5) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
C19C C20C 1.479(6) . ?
C19C H19G 0.9900 . ?
C19C H19H 0.9900 . ?
C20C H20G 0.9900 . ?
C20C H20H 0.9900 . ?
N4D C9D 1.331(4) . ?
N4D C13D 1.340(4) . ?
C9D C10D 1.374(5) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.385(5) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.371(5) . ?
C11D C19D 1.497(5) . ?
C12D C13D 1.377(5) . ?
C12D H12D 0.9500 . ?
C13D H13D 0.9500 . ?
C19D C19D 1.541(7) 2_756 ?
C19D H19I 0.9900 . ?
C19D H19J 0.9900 . ?
