#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:12:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179235 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/55/4315598.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_4315598
loop_
_publ_author_name
'Anandalok Audhya'
'Kisholoy Bhattacharya'
'Manoranjan Maity'
'Muktimoy Chaudhury'
_publ_section_title
;
 Building Metallacrown Topology around a Discrete [M3(μ3-O)] (M = Ni(II)
 and Pd(II)) Core Using Oximato Oxygen Linkers: Synthesis, Structures, and
 Spectroscopic Characterization of a New Family of Compounds with an
 Inverse-9-MC-3 Motif
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5009
_journal_page_last               5015
_journal_paper_doi               10.1021/ic100179q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C21 H38 Cl N6 Ni3 O8'
_chemical_formula_weight         714.15
_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                107.846(3)
_cell_angle_beta                 90.380(3)
_cell_angle_gamma                107.024(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1919(12)
_cell_length_b                   12.6867(15)
_cell_length_c                   12.8474(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1503.5(3)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER APEX II'
_computing_molecular_graphics    'MERCURY 2.2, PLATON-97'
_computing_publication_material  'MERCURY 2.2, PLATON-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       OMEGA-SCAN
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14028
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.4470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.3580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                3557
_reflns_number_total             5144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100179q_si_002.cif
_cod_data_source_block           Comp-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315598
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
Ni1 Ni 0.35864(7) 1.03841(6) 1.12173(5) 0.0563(2) Uani 1 1 d . . .
Ni2 Ni 0.27153(6) 0.83657(5) 0.89939(5) 0.0537(2) Uani 1 1 d . . .
Ni3 Ni 0.15330(7) 1.04428(6) 0.94302(6) 0.0575(2) Uani 1 1 d . . .
N4 N 0.1491(4) 0.8380(4) 0.7946(4) 0.0580(10) Uani 1 1 d . . .
N2 N 0.4212(4) 0.9119(4) 1.0964(3) 0.0551(10) Uani 1 1 d . . .
N6 N 0.2121(4) 1.1666(4) 1.0714(4) 0.0596(11) Uani 1 1 d . . .
N1 N 0.4626(4) 1.0853(4) 1.2608(3) 0.0600(11) Uani 1 1 d . . .
N5 N 0.0531(4) 1.1369(4) 0.9110(4) 0.0620(11) Uani 1 1 d . . .
N3 N 0.2683(4) 0.6947(4) 0.7939(4) 0.0596(11) Uani 1 1 d . . .
O2 O 0.0940(4) 0.9252(3) 0.8087(3) 0.0714(10) Uani 1 1 d . . .
O1 O 0.3906(4) 0.8244(3) 1.0012(3) 0.0676(10) Uani 1 1 d . . .
O3 O 0.2996(4) 1.1690(3) 1.1512(3) 0.0697(10) Uani 1 1 d . . .
O4 O 0.2586(5) 0.9720(4) 0.9884(4) 0.0980(16) Uani 1 1 d . . .
C2 C 0.5210(5) 1.0104(5) 1.2724(4) 0.0603(13) Uani 1 1 d . . .
C3 C 0.4994(5) 0.9081(5) 1.1763(4) 0.0578(13) Uani 1 1 d . . .
C4 C 0.5541(6) 0.8088(5) 1.1641(5) 0.0745(16) Uani 1 1 d . . .
H4A H 0.4880 0.7381 1.1184 0.112 Uiso 1 1 calc R . .
H4B H 0.5708 0.8024 1.2352 0.112 Uiso 1 1 calc R . .
H4C H 0.6389 0.8219 1.1308 0.112 Uiso 1 1 calc R . .
C1 C 0.6059(6) 1.0226(6) 1.3743(5) 0.0824(18) Uani 1 1 d . . .
H1A H 0.6059 1.0921 1.4315 0.124 Uiso 1 1 calc R . .
H1B H 0.6989 1.0271 1.3583 0.124 Uiso 1 1 calc R . .
H1C H 0.5670 0.9562 1.3981 0.124 Uiso 1 1 calc R . .
C9 C 0.1841(6) 0.6656(5) 0.7046(5) 0.0661(14) Uani 1 1 d . . .
C10 C 0.1148(5) 0.7505(5) 0.7038(4) 0.0627(13) Uani 1 1 d . . .
C11 C 0.0159(7) 0.7412(6) 0.6116(5) 0.093(2) Uani 1 1 d . . .
H11A H -0.0312 0.7982 0.6370 0.139 Uiso 1 1 calc R . .
H11B H -0.0502 0.6647 0.5874 0.139 Uiso 1 1 calc R . .
H11C H 0.0661 0.7546 0.5515 0.139 Uiso 1 1 calc R . .
C8 C 0.1604(7) 0.5563(5) 0.6087(5) 0.097(2) Uani 1 1 d . . .
H8A H 0.2272 0.5188 0.6168 0.145 Uiso 1 1 calc R . .
H8B H 0.1695 0.5756 0.5418 0.145 Uiso 1 1 calc R . .
H8C H 0.0692 0.5048 0.6060 0.145 Uiso 1 1 calc R . .
C16 C 0.0721(6) 1.2351(5) 0.9863(5) 0.0671(15) Uani 1 1 d . . .
C15 C 0.0063(7) 1.3285(6) 0.9865(6) 0.0873(19) Uani 1 1 d . . .
H15A H -0.0727 1.2954 0.9325 0.131 Uiso 1 1 calc R . .
H15B H 0.0721 1.3907 0.9692 0.131 Uiso 1 1 calc R . .
H15C H -0.0220 1.3582 1.0579 0.131 Uiso 1 1 calc R . .
C17 C 0.1665(6) 1.2552(5) 1.0816(5) 0.0663(14) Uani 1 1 d . . .
C18 C 0.2104(7) 1.3615(6) 1.1802(6) 0.095(2) Uani 1 1 d . . .
H18A H 0.2813 1.3562 1.2261 0.142 Uiso 1 1 calc R . .
H18B H 0.1328 1.3680 1.2207 0.142 Uiso 1 1 calc R . .
H18C H 0.2455 1.4290 1.1574 0.142 Uiso 1 1 calc R . .
C12 C 0.3510(6) 0.6214(5) 0.8088(5) 0.0671(14) Uani 1 1 d . . .
H12A H 0.4380 0.6709 0.8518 0.080 Uiso 1 1 calc R . .
H12B H 0.3710 0.5783 0.7375 0.080 Uiso 1 1 calc R . .
C5 C 0.4719(6) 1.1941(5) 1.3492(5) 0.0749(16) Uani 1 1 d . . .
H5A H 0.4755 1.2548 1.3171 0.090 Uiso 1 1 calc R . .
H5B H 0.5568 1.2181 1.3969 0.090 Uiso 1 1 calc R . .
C6 C 0.3511(6) 1.1810(6) 1.4168(5) 0.0849(18) Uani 1 1 d . . .
H6A H 0.3534 1.1270 1.4559 0.102 Uiso 1 1 calc R . .
H6B H 0.2656 1.1490 1.3684 0.102 Uiso 1 1 calc R . .
C14 C 0.3617(8) 0.4625(7) 0.8820(8) 0.122(3) Uani 1 1 d . . .
H14A H 0.3790 0.4169 0.8118 0.184 Uiso 1 1 calc R . .
H14B H 0.3117 0.4116 0.9202 0.184 Uiso 1 1 calc R . .
H14C H 0.4479 0.5113 0.9246 0.184 Uiso 1 1 calc R . .
C13 C 0.2770(6) 0.5379(5) 0.8655(6) 0.0835(18) Uani 1 1 d . . .
H13A H 0.1903 0.4882 0.8222 0.100 Uiso 1 1 calc R . .
H13B H 0.2563 0.5811 0.9365 0.100 Uiso 1 1 calc R . .
Cl1 Cl 0.2404(2) 0.68362(17) 0.31937(17) 0.0986(5) Uani 1 1 d . . .
C7 C 0.3549(9) 1.2989(8) 1.5001(7) 0.145(4) Uani 1 1 d . . .
H7A H 0.4415 1.3326 1.5455 0.218 Uiso 1 1 calc R . .
H7B H 0.2809 1.2874 1.5453 0.218 Uiso 1 1 calc R . .
H7C H 0.3447 1.3503 1.4613 0.218 Uiso 1 1 calc R . .
O5 O 0.2846(10) 0.8017(7) 0.3487(9) 0.250(5) Uani 1 1 d . . .
O7 O 0.2203(12) 0.6474(8) 0.2111(7) 0.245(5) Uani 1 1 d . . .
O8 O 0.1238(12) 0.6327(10) 0.3436(11) 0.315(8) Uani 1 1 d . . .
O6 O 0.3323(13) 0.6470(10) 0.3439(13) 0.336(8) Uani 1 1 d . . .
C19 C -0.0382(6) 1.1002(6) 0.8080(5) 0.0773(17) Uani 1 1 d . . .
H19A H -0.1048 1.1428 0.8201 0.093 Uiso 1 1 calc R . .
H19B H -0.0889 1.0181 0.7893 0.093 Uiso 1 1 calc R . .
C20 C 0.0392(8) 1.1204(8) 0.7128(6) 0.110(3) Uani 1 1 d . . .
H20 H 0.1085 1.0800 0.7085 0.132 Uiso 1 1 calc R . .
C21A C -0.0270(14) 1.0797(12) 0.6074(11) 0.107(4) Uiso 0.56 1 d P . .
H21A H -0.1030 1.1098 0.6068 0.161 Uiso 0.56 1 calc PR . .
H21B H -0.0606 0.9961 0.5834 0.161 Uiso 0.56 1 calc PR . .
H21C H 0.0368 1.1048 0.5587 0.161 Uiso 0.56 1 calc PR . .
C21B C 0.1010(18) 1.2137(16) 0.7124(15) 0.107(5) Uiso 0.44 1 d P . .
H21D H 0.0718 1.2249 0.6464 0.160 Uiso 0.44 1 calc PR . .
H21E H 0.1978 1.2221 0.7151 0.160 Uiso 0.44 1 calc PR . .
H21F H 0.0841 1.2707 0.7752 0.160 Uiso 0.44 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ni1 N2 89.73(18) . . ?
O4 Ni1 O3 92.08(17) . . ?
N2 Ni1 O3 178.15(19) . . ?
O4 Ni1 N1 171.47(19) . . ?
N2 Ni1 N1 82.45(19) . . ?
O3 Ni1 N1 95.77(19) . . ?
O4 Ni2 N4 90.06(18) . . ?
O4 Ni2 O1 93.27(17) . . ?
N4 Ni2 O1 176.20(18) . . ?
O4 Ni2 N3 172.93(18) . . ?
N4 Ni2 N3 82.90(19) . . ?
O1 Ni2 N3 93.76(17) . . ?
O4 Ni3 N6 89.53(19) . . ?
O4 Ni3 O2 92.66(17) . . ?
N6 Ni3 O2 177.16(17) . . ?
O4 Ni3 N5 172.8(2) . . ?
N6 Ni3 N5 83.3(2) . . ?
O2 Ni3 N5 94.48(19) . . ?
C10 N4 O2 119.4(4) . . ?
C10 N4 Ni2 117.9(4) . . ?
O2 N4 Ni2 122.7(3) . . ?
C3 N2 O1 119.2(4) . . ?
C3 N2 Ni1 117.9(4) . . ?
O1 N2 Ni1 122.9(3) . . ?
C17 N6 O3 120.4(5) . . ?
C17 N6 Ni3 116.4(4) . . ?
O3 N6 Ni3 123.2(3) . . ?
C2 N1 C5 122.7(5) . . ?
C2 N1 Ni1 114.0(4) . . ?
C5 N1 Ni1 123.2(4) . . ?
C16 N5 C19 122.7(5) . . ?
C16 N5 Ni3 114.1(4) . . ?
C19 N5 Ni3 123.2(4) . . ?
C9 N3 C12 122.4(5) . . ?
C9 N3 Ni2 113.7(4) . . ?
C12 N3 Ni2 123.9(4) . . ?
N4 O2 Ni3 114.3(3) . . ?
N2 O1 Ni2 114.6(3) . . ?
N6 O3 Ni1 114.8(3) . . ?
Ni2 O4 Ni3 120.2(2) . . ?
Ni2 O4 Ni1 119.3(2) . . ?
Ni3 O4 Ni1 120.4(2) . . ?
N1 C2 C3 114.6(5) . . ?
N1 C2 C1 125.7(5) . . ?
C3 C2 C1 119.7(5) . . ?
N2 C3 C2 111.0(5) . . ?
N2 C3 C4 122.0(5) . . ?
C2 C3 C4 127.0(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C9 C10 114.3(5) . . ?
N3 C9 C8 124.7(5) . . ?
C10 C9 C8 121.0(5) . . ?
N4 C10 C9 111.1(5) . . ?
N4 C10 C11 123.2(5) . . ?
C9 C10 C11 125.7(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C16 C17 114.3(5) . . ?
N5 C16 C15 127.2(6) . . ?
C17 C16 C15 118.5(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N6 C17 C16 111.9(5) . . ?
N6 C17 C18 121.7(6) . . ?
C16 C17 C18 126.5(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C12 C13 111.6(4) . . ?
N3 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C5 C6 112.2(5) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C7 111.1(6) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C13 C14 112.1(5) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O6 Cl1 O8 112.2(9) . . ?
O6 Cl1 O7 106.5(9) . . ?
O8 Cl1 O7 101.5(8) . . ?
O6 Cl1 O5 110.9(7) . . ?
O8 Cl1 O5 119.4(7) . . ?
O7 Cl1 O5 104.8(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C19 C20 113.0(5) . . ?
N5 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N5 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21B C20 C21A 97.3(12) . . ?
C21B C20 C19 122.1(13) . . ?
C21A C20 C19 121.1(8) . . ?
C21B C20 H20 104.8 . . ?
C21A C20 H20 104.8 . . ?
C19 C20 H20 104.8 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
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 O4 1.809(4) . ?
Ni1 N2 1.836(4) . ?
Ni1 O3 1.859(4) . ?
Ni1 N1 1.903(4) . ?
Ni2 O4 1.791(4) . ?
Ni2 N4 1.838(4) . ?
Ni2 O1 1.849(4) . ?
Ni2 N3 1.884(4) . ?
Ni3 O4 1.797(4) . ?
Ni3 N6 1.834(5) . ?
Ni3 O2 1.866(4) . ?
Ni3 N5 1.894(4) . ?
N4 C10 1.300(7) . ?
N4 O2 1.346(5) . ?
N2 C3 1.315(6) . ?
N2 O1 1.336(5) . ?
N6 C17 1.308(7) . ?
N6 O3 1.341(6) . ?
N1 C2 1.303(7) . ?
N1 C5 1.471(7) . ?
N5 C16 1.282(7) . ?
N5 C19 1.478(7) . ?
N3 C9 1.315(7) . ?
N3 C12 1.475(7) . ?
C2 C3 1.451(8) . ?
C2 C1 1.506(7) . ?
C3 C4 1.488(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C9 C10 1.453(8) . ?
C9 C8 1.500(8) . ?
C10 C11 1.503(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 C17 1.463(8) . ?
C16 C15 1.521(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.489(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C12 C13 1.495(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C5 C6 1.511(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.539(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 C13 1.520(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
Cl1 O6 1.237(9) . ?
Cl1 O8 1.267(8) . ?
Cl1 O7 1.318(8) . ?
Cl1 O5 1.359(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C19 C20 1.507(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21B 1.168(17) . ?
C20 C21A 1.382(15) . ?
C20 H20 0.9800 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
