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#$Date: 2021-06-05 21:36:09 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706900.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_7706900
loop_
_publ_author_name
'Kamebuchi, Hajime'
'Murakami, Hiroki'
'Shiga, Ryosuke'
'Tadokoro, Makoto'
_publ_section_title
;
 Preparation of a magnetic metal-organic square and metal-organic cubes
 using 4,5-bis(2-imidazolinyl)imidazolate: slow magnetization relaxation
 behavior in mixed-valent octamanganese(ii/iii) clusters.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5452
_journal_page_last               5464
_journal_paper_doi               10.1039/d0dt04425c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C117 H172 Cl4 N72 Ni8 O28.5'
_chemical_formula_weight         3654.74
_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-2018/1
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                111.0820(10)
_cell_angle_beta                 98.5660(10)
_cell_angle_gamma                106.1330(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6815(6)
_cell_length_b                   17.6981(8)
_cell_length_c                   17.8221(8)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.32
_cell_volume                     3987.4(3)
_computing_cell_refinement       'APEX3 (Bruker AXS, 2018)'
_computing_data_collection
'Bruker Instrument Service (Bruker AXS, 2018)'
_computing_data_reduction        'SAINT (Bruker AXS, 2013)'
_computing_molecular_graphics    'APEX3 (Bruker AXS,2018)'
_computing_publication_material  'APEX3 (Bruker AXS,2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.407
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41999
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.190
_diffrn_source                   'micro-focus tube'
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.624
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         13976
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0765
_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)+(0.1103P)²+12.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8445
_reflns_number_total             13976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04425c2.cif
_cod_data_source_block           190523_hk_niimh2bizncs_0m_a_sq_2
_cod_depositor_comments
'Adding full bibliography for 7706898--7706900.cif.'
_cod_original_formula_sum        'C117 H172 Cl4 N72 Ni8 O28.50'
_cod_database_code               7706900
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.995
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 0.79923(6) 0.68927(5) 0.78946(5) 0.0360(2) Uani 1 1 d . . . . .
Ni2 Ni 0.85423(6) 0.64971(5) 0.42622(5) 0.0343(2) Uani 1 1 d . . . . .
Ni3 Ni 0.44961(6) 0.71541(5) 0.35063(5) 0.0356(2) Uani 1 1 d . . . . .
Ni4 Ni 0.60752(6) 0.24735(5) 0.28921(5) 0.0333(2) Uani 1 1 d . . . . .
N1 N 0.7806(4) 0.7207(4) 0.9095(3) 0.0412(14) Uani 1 1 d . . . . .
N2 N 0.7027(4) 0.7635(5) 0.9986(4) 0.066(2) Uani 1 1 d D . . . .
H2 H 0.655611 0.780017 1.016445 0.079 Uiso 1 1 calc DR U . . .
N3 N 0.6653(4) 0.7107(3) 0.7728(3) 0.0355(13) Uani 1 1 d . . . . .
N4 N 0.4017(4) 0.7751(4) 0.8363(3) 0.0418(14) Uani 1 1 d . . . . .
N5 N 0.4900(5) 0.8113(6) 0.9598(4) 0.085(3) Uani 1 1 d D . . . .
H5 H 0.539716 0.814974 0.996958 0.102 Uiso 1 1 calc DR U . . .
N6 N 0.5247(4) 0.7331(3) 0.7457(3) 0.0351(12) Uani 1 1 d . . . . .
N7 N 0.9195(4) 0.6531(4) 0.8160(4) 0.0445(14) Uani 1 1 d . . . . .
N8 N 0.9757(5) 0.5486(4) 0.8040(5) 0.082(3) Uani 1 1 d . . . . .
H8 H 0.972494 0.494452 0.787417 0.099 Uiso 1 1 calc DR U . . .
N9 N 0.7292(4) 0.5560(4) 0.7490(3) 0.0376(13) Uani 1 1 d . . . . .
N10 N 0.6878(4) 0.2767(4) 0.6894(3) 0.0420(14) Uani 1 1 d . . . . .
N11 N 0.8433(5) 0.3472(4) 0.7710(5) 0.066(2) Uani 1 1 d . . . . .
H11 H 0.899301 0.391282 0.798827 0.080 Uiso 1 1 calc DR U . . .
N12 N 0.6407(4) 0.4157(3) 0.7045(3) 0.0357(13) Uani 1 1 d . . . . .
N13 N 0.8824(4) 0.8190(4) 0.8224(3) 0.0415(14) Uani 1 1 d . . . . .
N14 N 0.9519(5) 0.9206(4) 0.7850(3) 0.0606(19) Uani 1 1 d . . . . .
H14 H 0.965283 0.943792 0.749908 0.073 Uiso 1 1 calc DR U . . .
N15 N 0.8213(4) 0.6830(3) 0.6734(3) 0.0340(12) Uani 1 1 d . . . . .
N16 N 0.9250(4) 0.7858(3) 0.4906(4) 0.0446(15) Uani 1 1 d . . . . .
N17 N 0.9098(5) 0.8986(4) 0.5897(3) 0.067(2) Uani 1 1 d . . . . .
H17 H 0.897605 0.927116 0.636556 0.080 Uiso 1 1 calc DR U . . .
N18 N 0.8377(4) 0.6695(3) 0.5462(3) 0.0323(12) Uani 1 1 d . . . . .
N19 N 0.8572(4) 0.6491(4) 0.3087(3) 0.0415(14) Uani 1 1 d . . . . .
N20 N 0.7874(6) 0.6474(6) 0.1938(4) 0.095(3) Uani 1 1 d D U . . .
H20C H 0.742405 0.653531 0.160242 0.114 Uiso 1 1 calc DR U . . .
N21 N 0.7214(4) 0.6674(3) 0.3907(3) 0.0358(12) Uani 1 1 d . . . . .
N22 N 0.4846(4) 0.7128(4) 0.2400(3) 0.0386(13) Uani 1 1 d . . . . .
N23 N 0.5883(5) 0.7145(5) 0.1690(4) 0.068(2) Uani 1 1 d D U . . .
H23A H 0.641870 0.708526 0.155331 0.082 Uiso 1 1 calc DR U . . .
N24 N 0.5822(4) 0.6935(3) 0.3661(3) 0.0351(12) Uani 1 1 d . . . . .
N25 N 0.5267(4) 0.8503(4) 0.4146(3) 0.0418(14) Uani 1 1 d . . . . .
N26 N 0.6115(4) 0.9605(4) 0.5396(4) 0.0593(18) Uani 1 1 d . . . . .
H26 H 0.631666 0.987512 0.594574 0.071 Uiso 1 1 calc DR U . . .
N27 N 0.4395(4) 0.7363(3) 0.4712(3) 0.0354(12) Uani 1 1 d . . . . .
N28 N 0.4648(4) 0.8844(3) 0.7440(3) 0.0387(13) Uani 1 1 d . . . . .
N29 N 0.5288(5) 0.9882(4) 0.7069(4) 0.072(2) Uani 1 1 d . . . . .
H29 H 0.548756 1.010738 0.672904 0.086 Uiso 1 1 calc DR U . . .
N30 N 0.4118(4) 0.7503(3) 0.5952(3) 0.0342(12) Uani 1 1 d . . . . .
N31 N 0.9816(4) 0.6122(3) 0.4350(3) 0.0382(13) Uani 1 1 d . . . . .
N32 N 1.0363(4) 0.5059(3) 0.3971(4) 0.0580(18) Uani 1 1 d . . . . .
H32A H 1.031421 0.451282 0.374299 0.070 Uiso 1 1 calc DR U . . .
N33 N 0.7901(4) 0.5171(3) 0.3811(3) 0.0350(12) Uani 1 1 d . . . . .
N34 N 0.7457(4) 0.2361(3) 0.3082(3) 0.0359(12) Uani 1 1 d . . . . .
N35 N 0.9070(4) 0.2932(3) 0.3514(4) 0.0586(18) Uani 1 1 d . . . . .
H35 H 0.965341 0.334792 0.370437 0.070 Uiso 1 1 calc DR U . . .
N36 N 0.7011(4) 0.3761(3) 0.3381(3) 0.0347(12) Uani 1 1 d . . . . .
C1 C 0.8362(6) 0.7323(6) 0.9910(4) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.902496 0.777829 1.009773 0.065 Uiso 1 1 calc R U . . .
H1B H 0.844164 0.677507 0.987440 0.065 Uiso 1 1 calc R U . . .
C2 C 0.7763(7) 0.7591(8) 1.0509(5) 0.081(3) Uani 1 1 d D . . . .
H2A H 0.751146 0.714969 1.071953 0.098 Uiso 1 1 calc R U . . .
H2AB H 0.814378 0.815968 1.098665 0.098 Uiso 1 1 calc R U . . .
C3 C 0.7046(5) 0.7416(4) 0.9185(4) 0.0409(16) Uani 1 1 d . . . . .
C4 C 0.6396(5) 0.7377(4) 0.8458(4) 0.0379(15) Uani 1 1 d . . . . .
C5 C 0.5951(5) 0.7100(4) 0.7167(4) 0.0354(15) Uani 1 1 d . . . . .
H5A H 0.595159 0.694067 0.659796 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5516(5) 0.7521(4) 0.8295(4) 0.0375(15) Uani 1 1 d . . . . .
C7 C 0.4848(5) 0.7789(5) 0.8760(4) 0.0420(17) Uani 1 1 d . . . . .
C8 C 0.3461(6) 0.8031(6) 0.8963(4) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.286972 0.753632 0.887273 0.071 Uiso 1 1 calc R U . . .
H8B H 0.324595 0.849150 0.889679 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4160(7) 0.8375(8) 0.9834(5) 0.091(4) Uani 1 1 d D . . . .
H9A H 0.437815 0.901369 1.013529 0.109 Uiso 1 1 calc R U . . .
H9AB H 0.386565 0.809893 1.017866 0.109 Uiso 1 1 calc R U . . .
C10 C 1.0284(6) 0.6936(6) 0.8426(6) 0.064(2) Uani 1 1 d . . . . .
H10A H 1.051862 0.740743 0.899874 0.077 Uiso 1 1 calc R U . . .
H10B H 1.052106 0.717695 0.803848 0.077 Uiso 1 1 calc R U . . .
C11 C 1.0641(6) 0.6193(6) 0.8398(6) 0.076(3) Uani 1 1 d . . . . .
H11A H 1.110124 0.612820 0.804674 0.092 Uiso 1 1 calc R U . . .
H11B H 1.096552 0.628016 0.896645 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8963(5) 0.5711(5) 0.7972(4) 0.0421(17) Uani 1 1 d . . . . .
C13 C 0.7918(5) 0.5153(4) 0.7641(4) 0.0357(15) Uani 1 1 d . . . . .
C14 C 0.6400(5) 0.4937(4) 0.7136(4) 0.0375(15) Uani 1 1 d . . . . .
H14A H 0.581803 0.503850 0.696583 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7390(5) 0.4295(4) 0.7376(4) 0.0385(16) Uani 1 1 d . . . . .
C16 C 0.7569(5) 0.3513(5) 0.7327(4) 0.0449(17) Uani 1 1 d . . . . .
C17 C 0.7269(7) 0.2108(5) 0.6955(6) 0.064(2) Uani 1 1 d . . . . .
H17A H 0.732746 0.174919 0.640467 0.076 Uiso 1 1 calc R U . . .
H17B H 0.682982 0.172444 0.714511 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8260(7) 0.2592(7) 0.7577(9) 0.104(4) Uani 1 1 d . . . . .
H18A H 0.825341 0.252204 0.810290 0.125 Uiso 1 1 calc R U . . .
H18B H 0.876861 0.239230 0.735040 0.125 Uiso 1 1 calc R U . . .
C19 C 0.9231(6) 0.9007(5) 0.8987(4) 0.055(2) Uani 1 1 d . . . . .
H19A H 0.966269 0.895413 0.943407 0.066 Uiso 1 1 calc R U . . .
H19B H 0.869631 0.917572 0.919520 0.066 Uiso 1 1 calc R U . . .
C20 C 0.9825(7) 0.9668(5) 0.8708(5) 0.068(3) Uani 1 1 d . . . . .
H20A H 0.965569 1.019809 0.888327 0.082 Uiso 1 1 calc R U . . .
H20B H 1.054426 0.983113 0.893168 0.082 Uiso 1 1 calc R U . . .
C21 C 0.8991(5) 0.8358(4) 0.7608(4) 0.0427(17) Uani 1 1 d . . . . .
C22 C 0.8642(5) 0.7645(4) 0.6778(4) 0.0353(15) Uani 1 1 d . . . . .
C23 C 0.8079(5) 0.6295(4) 0.5938(4) 0.0343(15) Uani 1 1 d . . . . .
H23 H 0.779522 0.568119 0.572955 0.041 Uiso 1 1 calc R U . . .
C24 C 0.8709(5) 0.7550(4) 0.5988(4) 0.0379(15) Uani 1 1 d . . . . .
C25 C 0.9056(5) 0.8153(4) 0.5629(4) 0.0441(17) Uani 1 1 d . . . . .
C26 C 0.9523(7) 0.8589(5) 0.4667(5) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.910086 0.843289 0.410623 0.079 Uiso 1 1 calc R U . . .
H26B H 1.022148 0.875550 0.465796 0.079 Uiso 1 1 calc R U . . .
C27 C 0.9359(7) 0.9335(5) 0.5340(5) 0.068(3) Uani 1 1 d . . . . .
H27A H 0.996885 0.985664 0.561553 0.082 Uiso 1 1 calc R U . . .
H27B H 0.882209 0.948784 0.509908 0.082 Uiso 1 1 calc R U . . .
C28 C 0.9176(7) 0.6327(7) 0.2503(5) 0.075(3) Uani 1 1 d . . . . .
H28A H 0.929518 0.578361 0.242682 0.090 Uiso 1 1 calc R U . . .
H28B H 0.982116 0.680977 0.272687 0.090 Uiso 1 1 calc R U . . .
C29 C 0.8621(9) 0.6249(10) 0.1669(7) 0.119(5) Uani 1 1 d D U . . .
H29A H 0.901318 0.666266 0.148137 0.143 Uiso 1 1 calc R U . . .
H29B H 0.838489 0.565112 0.122379 0.143 Uiso 1 1 calc R U . . .
C30 C 0.7827(6) 0.6604(5) 0.2731(4) 0.0440(17) Uani 1 1 d . . . . .
C31 C 0.7081(5) 0.6733(4) 0.3157(4) 0.0373(15) Uani 1 1 d . . . . .
C32 C 0.6440(5) 0.6796(4) 0.4175(4) 0.0367(15) Uani 1 1 d . . . . .
H32 H 0.634229 0.678370 0.468663 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6223(5) 0.6903(4) 0.3007(4) 0.0348(15) Uani 1 1 d . . . . .
C34 C 0.5675(5) 0.7050(4) 0.2356(4) 0.0378(16) Uani 1 1 d . . . . .
C35 C 0.4435(6) 0.7257(6) 0.1677(5) 0.054(2) Uani 1 1 d . . . . .
H35A H 0.427448 0.779099 0.185784 0.064 Uiso 1 1 calc R U . . .
H35B H 0.382826 0.675736 0.130530 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5238(6) 0.7337(6) 0.1227(5) 0.062(2) Uani 1 1 d D U . . .
H36A H 0.499680 0.691327 0.063239 0.074 Uiso 1 1 calc R U . . .
H36B H 0.552478 0.793131 0.126583 0.074 Uiso 1 1 calc R U . . .
C37 C 0.6028(6) 0.9150(5) 0.4002(5) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.572415 0.930833 0.357424 0.071 Uiso 1 1 calc R U . . .
H37B H 0.653376 0.891659 0.381262 0.071 Uiso 1 1 calc R U . . .
C38 C 0.6485(7) 0.9937(5) 0.4854(5) 0.061(2) Uani 1 1 d . . . . .
H38A H 0.721510 1.014188 0.500615 0.073 Uiso 1 1 calc R U . . .
H38B H 0.627070 1.042100 0.485542 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5380(5) 0.8783(4) 0.4939(4) 0.0428(17) Uani 1 1 d . . . . .
C40 C 0.4831(5) 0.8227(4) 0.5269(4) 0.0408(16) Uani 1 1 d . . . . .
C41 C 0.3984(5) 0.6968(4) 0.5158(4) 0.0366(15) Uani 1 1 d . . . . .
H41 H 0.362842 0.636077 0.493094 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4632(5) 0.8301(4) 0.6020(4) 0.0410(16) Uani 1 1 d . . . . .
C43 C 0.4891(5) 0.9019(4) 0.6843(4) 0.0425(17) Uani 1 1 d . . . . .
C44 C 0.5011(6) 0.9671(4) 0.8198(4) 0.0511(19) Uani 1 1 d . . . . .
H44A H 0.556843 0.969539 0.860589 0.061 Uiso 1 1 calc R U . . .
H44B H 0.447877 0.973987 0.846703 0.061 Uiso 1 1 calc R U . . .
C45 C 0.5347(7) 1.0373(5) 0.7888(5) 0.060(2) Uani 1 1 d . . . . .
H45A H 0.490193 1.070635 0.792254 0.072 Uiso 1 1 calc R U . . .
H45B H 0.603088 1.077683 0.820728 0.072 Uiso 1 1 calc R U . . .
C46 C 1.0884(5) 0.6496(5) 0.4435(5) 0.0475(18) Uani 1 1 d . . . . .
H46A H 1.123344 0.696277 0.500402 0.057 Uiso 1 1 calc R U . . .
H46B H 1.098646 0.674067 0.402127 0.057 Uiso 1 1 calc R U . . .
C47 C 1.1260(5) 0.5743(5) 0.4274(5) 0.0492(19) Uani 1 1 d . . . . .
H47A H 1.163660 0.569600 0.385312 0.059 Uiso 1 1 calc R U . . .
H47B H 1.167029 0.579133 0.479542 0.059 Uiso 1 1 calc R U . . .
C48 C 0.9587(5) 0.5289(4) 0.4052(4) 0.0392(16) Uani 1 1 d . . . . .
C49 C 0.8544(5) 0.4747(4) 0.3799(4) 0.0339(14) Uani 1 1 d . . . . .
C50 C 0.7006(5) 0.4571(4) 0.3560(4) 0.0357(15) Uani 1 1 d . . . . .
H50 H 0.641837 0.469791 0.351181 0.043 Uiso 1 1 calc R U . . .
C51 C 0.8005(5) 0.3872(4) 0.3533(4) 0.0349(15) Uani 1 1 d . . . . .
C52 C 0.8191(5) 0.3065(4) 0.3379(4) 0.0381(15) Uani 1 1 d . . . . .
C53 C 0.7815(5) 0.1644(5) 0.2987(5) 0.0519(19) Uani 1 1 d . . . . .
H53A H 0.761485 0.122573 0.239249 0.062 Uiso 1 1 calc R U . . .
H53B H 0.754948 0.133347 0.331720 0.062 Uiso 1 1 calc R U . . .
C54 C 0.8932(5) 0.2071(5) 0.3315(6) 0.059(2) Uani 1 1 d . . . . .
H54A H 0.918613 0.198862 0.381522 0.070 Uiso 1 1 calc R U . . .
H54B H 0.925523 0.184255 0.288069 0.070 Uiso 1 1 calc R U . . .
O1S O 0.500000 0.500000 0.500000 0.175(13) Uiso 0.5 2 d S . P . .
Cl1 Cl 0.8286(4) 1.1451(4) 0.9187(3) 0.168(2) Uani 1 1 d . U . . .
O1 O 0.9215(10) 1.2003(15) 0.9233(12) 0.301(10) Uani 1 1 d . U . . .
O2 O 0.7794(13) 1.0891(14) 0.8408(10) 0.356(13) Uani 1 1 d . U . . .
O3 O 0.7762(11) 1.1886(13) 0.9568(11) 0.275(10) Uani 1 1 d . U . . .
O4 O 0.850(2) 1.1067(15) 0.9759(13) 0.350(13) Uani 1 1 d . U . . .
Cl2 Cl 0.8005(2) 0.95111(15) 1.27872(14) 0.0735(7) Uani 1 1 d . . . . .
O5 O 0.8545(6) 0.9907(5) 1.2351(5) 0.097(2) Uani 1 1 d . . . . .
O6 O 0.7005(6) 0.9285(7) 1.2362(5) 0.135(4) Uani 1 1 d . . . . .
O7 O 0.8132(9) 0.8761(5) 1.2756(6) 0.149(4) Uani 1 1 d . . . . .
O8 O 0.8192(6) 1.0113(5) 1.3617(4) 0.106(3) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
N7 Ni1 N9 79.0(2) . . ?
N7 Ni1 N1 93.9(2) . . ?
N9 Ni1 N1 94.5(2) . . ?
N7 Ni1 N13 95.8(2) . . ?
N9 Ni1 N13 172.8(2) . . ?
N1 Ni1 N13 90.8(2) . . ?
N7 Ni1 N3 169.3(2) . . ?
N9 Ni1 N3 93.3(2) . . ?
N1 Ni1 N3 79.1(2) . . ?
N13 Ni1 N3 92.4(2) . . ?
N7 Ni1 N15 92.1(2) . . ?
N9 Ni1 N15 96.0(2) . . ?
N1 Ni1 N15 168.7(2) . . ?
N13 Ni1 N15 79.0(2) . . ?
N3 Ni1 N15 96.2(2) . . ?
N33 Ni2 N19 94.8(2) . . ?
N33 Ni2 N18 92.7(2) . . ?
N19 Ni2 N18 168.2(2) . . ?
N33 Ni2 N21 94.6(2) . . ?
N19 Ni2 N21 78.8(2) . . ?
N18 Ni2 N21 91.6(2) . . ?
N33 Ni2 N16 171.4(2) . . ?
N19 Ni2 N16 93.5(2) . . ?
N18 Ni2 N16 79.4(2) . . ?
N21 Ni2 N16 89.1(2) . . ?
N33 Ni2 N31 78.2(2) . . ?
N19 Ni2 N31 91.8(2) . . ?
N18 Ni2 N31 98.6(2) . . ?
N21 Ni2 N31 167.8(2) . . ?
N16 Ni2 N31 99.4(2) . . ?
N27 Ni3 N24 95.4(2) . . ?
N27 Ni3 N12 95.3(2) . 2_666 ?
N24 Ni3 N12 95.4(2) . 2_666 ?
N27 Ni3 N10 94.6(2) . 2_666 ?
N24 Ni3 N10 169.0(2) . 2_666 ?
N12 Ni3 N10 79.2(2) 2_666 2_666 ?
N27 Ni3 N22 169.6(2) . . ?
N24 Ni3 N22 79.0(2) . . ?
N12 Ni3 N22 93.9(2) 2_666 . ?
N10 Ni3 N22 91.7(2) 2_666 . ?
N27 Ni3 N25 79.4(2) . . ?
N24 Ni3 N25 90.5(2) . . ?
N12 Ni3 N25 172.5(2) 2_666 . ?
N10 Ni3 N25 95.8(2) 2_666 . ?
N22 Ni3 N25 91.9(2) . . ?
N36 Ni4 N34 78.4(2) . . ?
N36 Ni4 N28 168.6(2) . 2_666 ?
N34 Ni4 N28 92.1(2) . 2_666 ?
N36 Ni4 N4 94.8(2) . 2_666 ?
N34 Ni4 N4 92.2(2) . 2_666 ?
N28 Ni4 N4 91.8(2) 2_666 2_666 ?
N36 Ni4 N6 97.1(2) . 2_666 ?
N34 Ni4 N6 169.8(2) . 2_666 ?
N28 Ni4 N6 93.3(2) 2_666 2_666 ?
N4 Ni4 N6 79.0(2) 2_666 2_666 ?
N36 Ni4 N30 95.54(19) . 2_666 ?
N34 Ni4 N30 95.1(2) . 2_666 ?
N28 Ni4 N30 78.9(2) 2_666 2_666 ?
N4 Ni4 N30 168.3(2) 2_666 2_666 ?
N6 Ni4 N30 94.5(2) 2_666 2_666 ?
C3 N1 C1 108.7(6) . . ?
C3 N1 Ni1 114.2(4) . . ?
C1 N1 Ni1 136.8(5) . . ?
C3 N2 C2 117.2(6) . . ?
C3 N2 H2 121.4 . . ?
C2 N2 H2 121.4 . . ?
C5 N3 C4 104.8(6) . . ?
C5 N3 Ni1 143.1(4) . . ?
C4 N3 Ni1 112.0(4) . . ?
C7 N4 C8 109.2(6) . . ?
C7 N4 Ni4 113.0(4) . 2_666 ?
C8 N4 Ni4 136.7(5) . 2_666 ?
C9 N5 C7 117.9(6) . . ?
C9 N5 H5 121.0 . . ?
C7 N5 H5 121.0 . . ?
C5 N6 C6 105.0(5) . . ?
C5 N6 Ni4 143.1(4) . 2_666 ?
C6 N6 Ni4 111.9(4) . 2_666 ?
C12 N7 C10 108.1(6) . . ?
C12 N7 Ni1 114.1(5) . . ?
C10 N7 Ni1 137.4(5) . . ?
C12 N8 C11 113.2(7) . . ?
C12 N8 H8 123.4 . . ?
C11 N8 H8 123.4 . . ?
C14 N9 C13 105.2(6) . . ?
C14 N9 Ni1 141.2(5) . . ?
C13 N9 Ni1 113.5(4) . . ?
C16 N10 C17 107.4(6) . . ?
C16 N10 Ni3 113.5(5) . 2_666 ?
C17 N10 Ni3 138.1(5) . 2_666 ?
C16 N11 C18 108.3(7) . . ?
C16 N11 H11 125.9 . . ?
C18 N11 H11 125.9 . . ?
C14 N12 C15 104.9(5) . . ?
C14 N12 Ni3 141.9(5) . 2_666 ?
C15 N12 Ni3 112.9(4) . 2_666 ?
C21 N13 C19 108.4(6) . . ?
C21 N13 Ni1 114.4(4) . . ?
C19 N13 Ni1 137.0(5) . . ?
C21 N14 C20 112.5(6) . . ?
C21 N14 H14 123.7 . . ?
C20 N14 H14 123.7 . . ?
C23 N15 C22 104.5(5) . . ?
C23 N15 Ni1 144.5(4) . . ?
C22 N15 Ni1 111.0(4) . . ?
C25 N16 C26 106.7(6) . . ?
C25 N16 Ni2 111.1(4) . . ?
C26 N16 Ni2 135.9(5) . . ?
C25 N17 C27 111.5(6) . . ?
C25 N17 H17 124.2 . . ?
C27 N17 H17 124.2 . . ?
C23 N18 C24 103.8(5) . . ?
C23 N18 Ni2 144.2(4) . . ?
C24 N18 Ni2 112.0(4) . . ?
C30 N19 C28 108.0(6) . . ?
C30 N19 Ni2 113.8(4) . . ?
C28 N19 Ni2 138.0(5) . . ?
C30 N20 C29 119.6(7) . . ?
C30 N20 H20C 120.2 . . ?
C29 N20 H20C 120.2 . . ?
C32 N21 C31 105.1(5) . . ?
C32 N21 Ni2 142.2(4) . . ?
C31 N21 Ni2 112.5(4) . . ?
C34 N22 C35 108.6(6) . . ?
C34 N22 Ni3 114.0(4) . . ?
C35 N22 Ni3 137.1(5) . . ?
C34 N23 C36 117.5(6) . . ?
C34 N23 H23A 121.3 . . ?
C36 N23 H23A 121.3 . . ?
C32 N24 C33 105.1(5) . . ?
C32 N24 Ni3 142.4(4) . . ?
C33 N24 Ni3 112.5(4) . . ?
C39 N25 C37 107.8(6) . . ?
C39 N25 Ni3 112.3(4) . . ?
C37 N25 Ni3 134.8(5) . . ?
C39 N26 C38 110.4(6) . . ?
C39 N26 H26 124.8 . . ?
C38 N26 H26 124.8 . . ?
C41 N27 C40 104.4(5) . . ?
C41 N27 Ni3 142.8(4) . . ?
C40 N27 Ni3 112.5(4) . . ?
C43 N28 C44 107.3(6) . . ?
C43 N28 Ni4 114.5(4) . 2_666 ?
C44 N28 Ni4 138.2(5) . 2_666 ?
C43 N29 C45 113.0(6) . . ?
C43 N29 H29 123.5 . . ?
C45 N29 H29 123.5 . . ?
C41 N30 C42 104.7(5) . . ?
C41 N30 Ni4 142.8(4) . 2_666 ?
C42 N30 Ni4 112.2(4) . 2_666 ?
C48 N31 C46 106.4(6) . . ?
C48 N31 Ni2 112.8(5) . . ?
C46 N31 Ni2 138.2(5) . . ?
C48 N32 C47 114.9(6) . . ?
C48 N32 H32A 122.5 . . ?
C47 N32 H32A 122.5 . . ?
C50 N33 C49 106.0(5) . . ?
C50 N33 Ni2 138.7(5) . . ?
C49 N33 Ni2 115.1(4) . . ?
C52 N34 C53 108.9(5) . . ?
C52 N34 Ni4 115.8(4) . . ?
C53 N34 Ni4 135.3(4) . . ?
C52 N35 C54 112.4(6) . . ?
C52 N35 H35 123.8 . . ?
C54 N35 H35 123.8 . . ?
C50 N36 C51 104.0(5) . . ?
C50 N36 Ni4 142.1(5) . . ?
C51 N36 Ni4 113.7(4) . . ?
N1 C1 C2 105.8(6) . . ?
N1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N2 C2 C1 99.4(6) . . ?
N2 C2 H2A 111.9 . . ?
C1 C2 H2A 111.9 . . ?
N2 C2 H2AB 111.9 . . ?
C1 C2 H2AB 111.9 . . ?
H2A C2 H2AB 109.6 . . ?
N1 C3 N2 108.7(6) . . ?
N1 C3 C4 118.5(6) . . ?
N2 C3 C4 132.9(7) . . ?
N3 C4 C6 108.2(6) . . ?
N3 C4 C3 116.0(6) . . ?
C6 C4 C3 135.8(6) . . ?
N3 C5 N6 114.8(5) . . ?
N3 C5 H5A 122.6 . . ?
N6 C5 H5A 122.6 . . ?
N6 C6 C4 107.1(6) . . ?
N6 C6 C7 115.8(6) . . ?
C4 C6 C7 137.1(6) . . ?
N4 C7 N5 107.4(6) . . ?
N4 C7 C6 119.3(6) . . ?
N5 C7 C6 133.3(6) . . ?
N4 C8 C9 106.5(6) . . ?
N4 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N4 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
N5 C9 C8 98.1(6) . . ?
N5 C9 H9A 112.2 . . ?
C8 C9 H9A 112.2 . . ?
N5 C9 H9AB 112.2 . . ?
C8 C9 H9AB 112.2 . . ?
H9A C9 H9AB 109.8 . . ?
N7 C10 C11 104.4(7) . . ?
N7 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
N7 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
N8 C11 C10 101.4(7) . . ?
N8 C11 H11A 111.5 . . ?
C10 C11 H11A 111.5 . . ?
N8 C11 H11B 111.5 . . ?
C10 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
N7 C12 N8 112.1(6) . . ?
N7 C12 C13 118.6(6) . . ?
N8 C12 C13 128.9(7) . . ?
C15 C13 N9 109.0(6) . . ?
C15 C13 C12 136.3(6) . . ?
N9 C13 C12 114.4(6) . . ?
N12 C14 N9 113.3(6) . . ?
N12 C14 H14A 123.4 . . ?
N9 C14 H14A 123.4 . . ?
C13 C15 N12 107.7(6) . . ?
C13 C15 C16 138.3(6) . . ?
N12 C15 C16 114.1(6) . . ?
N10 C16 N11 114.0(7) . . ?
N10 C16 C15 119.6(6) . . ?
N11 C16 C15 126.5(7) . . ?
N10 C17 C18 106.1(7) . . ?
N10 C17 H17A 110.5 . . ?
C18 C17 H17A 110.5 . . ?
N10 C17 H17B 110.5 . . ?
C18 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
N11 C18 C17 103.3(7) . . ?
N11 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
N11 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
N13 C19 C20 104.0(6) . . ?
N13 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
N13 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
N14 C20 C19 101.4(6) . . ?
N14 C20 H20A 111.5 . . ?
C19 C20 H20A 111.5 . . ?
N14 C20 H20B 111.5 . . ?
C19 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
N13 C21 N14 112.2(6) . . ?
N13 C21 C22 118.4(6) . . ?
N14 C21 C22 129.3(6) . . ?
N15 C22 C24 107.4(5) . . ?
N15 C22 C21 116.3(6) . . ?
C24 C22 C21 135.9(6) . . ?
N18 C23 N15 114.4(5) . . ?
N18 C23 H23 122.8 . . ?
N15 C23 H23 122.8 . . ?
N18 C24 C22 109.8(5) . . ?
N18 C24 C25 116.2(6) . . ?
C22 C24 C25 134.0(6) . . ?
N16 C25 N17 113.6(6) . . ?
N16 C25 C24 118.3(6) . . ?
N17 C25 C24 127.6(7) . . ?
N16 C26 C27 105.3(6) . . ?
N16 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
N16 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
N17 C27 C26 102.7(6) . . ?
N17 C27 H27A 111.2 . . ?
C26 C27 H27A 111.2 . . ?
N17 C27 H27B 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
N19 C28 C29 108.1(7) . . ?
N19 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
N19 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
N20 C29 C28 96.3(7) . . ?
N20 C29 H29A 112.5 . . ?
C28 C29 H29A 112.5 . . ?
N20 C29 H29B 112.5 . . ?
C28 C29 H29B 112.5 . . ?
H29A C29 H29B 110.0 . . ?
N19 C30 N20 107.6(6) . . ?
N19 C30 C31 119.3(6) . . ?
N20 C30 C31 132.7(7) . . ?
N21 C31 C33 107.9(6) . . ?
N21 C31 C30 115.4(6) . . ?
C33 C31 C30 136.6(6) . . ?
N24 C32 N21 113.7(5) . . ?
N24 C32 H32 123.1 . . ?
N21 C32 H32 123.1 . . ?
N24 C33 C31 108.1(5) . . ?
N24 C33 C34 115.4(6) . . ?
C31 C33 C34 136.5(6) . . ?
N22 C34 N23 109.4(6) . . ?
N22 C34 C33 118.8(6) . . ?
N23 C34 C33 131.8(7) . . ?
N22 C35 C36 105.4(6) . . ?
N22 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
N22 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
N23 C36 C35 98.5(6) . . ?
N23 C36 H36A 112.1 . . ?
C35 C36 H36A 112.1 . . ?
N23 C36 H36B 112.1 . . ?
C35 C36 H36B 112.1 . . ?
H36A C36 H36B 109.7 . . ?
N25 C37 C38 104.9(6) . . ?
N25 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
N25 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
N26 C38 C37 102.5(6) . . ?
N26 C38 H38A 111.3 . . ?
C37 C38 H38A 111.3 . . ?
N26 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
N25 C39 N26 113.0(6) . . ?
N25 C39 C40 119.7(6) . . ?
N26 C39 C40 127.1(6) . . ?
C42 C40 N27 107.5(6) . . ?
C42 C40 C39 137.9(6) . . ?
N27 C40 C39 114.6(6) . . ?
N30 C41 N27 114.0(6) . . ?
N30 C41 H41 123.0 . . ?
N27 C41 H41 123.0 . . ?
N30 C42 C40 109.3(6) . . ?
N30 C42 C43 116.1(6) . . ?
C40 C42 C43 134.5(6) . . ?
N28 C43 N29 112.4(6) . . ?
N28 C43 C42 118.2(6) . . ?
N29 C43 C42 129.2(6) . . ?
N28 C44 C45 105.0(6) . . ?
N28 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
N28 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
N29 C45 C44 101.3(6) . . ?
N29 C45 H45A 111.5 . . ?
C44 C45 H45A 111.5 . . ?
N29 C45 H45B 111.5 . . ?
C44 C45 H45B 111.5 . . ?
H45A C45 H45B 109.3 . . ?
N31 C46 C47 105.7(6) . . ?
N31 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
N31 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
N32 C47 C46 99.3(6) . . ?
N32 C47 H47A 111.9 . . ?
C46 C47 H47A 111.9 . . ?
N32 C47 H47B 111.9 . . ?
C46 C47 H47B 111.9 . . ?
H47A C47 H47B 109.6 . . ?
N31 C48 N32 112.3(6) . . ?
N31 C48 C49 117.9(6) . . ?
N32 C48 C49 129.6(6) . . ?
N33 C49 C51 108.3(6) . . ?
N33 C49 C48 115.5(6) . . ?
C51 C49 C48 136.2(6) . . ?
N33 C50 N36 113.7(6) . . ?
N33 C50 H50 123.2 . . ?
N36 C50 H50 123.2 . . ?
C49 C51 N36 108.0(6) . . ?
C49 C51 C52 138.3(6) . . ?
N36 C51 C52 113.7(5) . . ?
N34 C52 N35 111.7(6) . . ?
N34 C52 C51 118.3(6) . . ?
N35 C52 C51 130.1(6) . . ?
N34 C53 C54 105.0(6) . . ?
N34 C53 H53A 110.7 . . ?
C54 C53 H53A 110.7 . . ?
N34 C53 H53B 110.7 . . ?
C54 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
N35 C54 C53 102.0(6) . . ?
N35 C54 H54A 111.4 . . ?
C53 C54 H54A 111.4 . . ?
N35 C54 H54B 111.4 . . ?
C53 C54 H54B 111.4 . . ?
H54A C54 H54B 109.2 . . ?
O2 Cl1 O3 112.5(12) . . ?
O2 Cl1 O1 111.6(14) . . ?
O3 Cl1 O1 112.4(14) . . ?
O2 Cl1 O4 115.2(17) . . ?
O3 Cl1 O4 99.3(14) . . ?
O1 Cl1 O4 105.1(14) . . ?
O7 Cl2 O8 111.6(5) . . ?
O7 Cl2 O5 114.7(6) . . ?
O8 Cl2 O5 110.3(5) . . ?
O7 Cl2 O6 107.4(7) . . ?
O8 Cl2 O6 108.3(6) . . ?
O5 Cl2 O6 104.0(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 N7 2.086(6) . ?
Ni1 N9 2.086(6) . ?
Ni1 N1 2.088(5) . ?
Ni1 N13 2.089(6) . ?
Ni1 N3 2.102(6) . ?
Ni1 N15 2.109(5) . ?
Ni2 N33 2.056(5) . ?
Ni2 N19 2.098(5) . ?
Ni2 N18 2.101(5) . ?
Ni2 N21 2.101(6) . ?
Ni2 N16 2.112(5) . ?
Ni2 N31 2.154(6) . ?
Ni3 N27 2.082(5) . ?
Ni3 N24 2.087(5) . ?
Ni3 N12 2.091(5) 2_666 ?
Ni3 N10 2.097(6) 2_666 ?
Ni3 N22 2.098(5) . ?
Ni3 N25 2.107(6) . ?
Ni4 N36 2.077(5) . ?
Ni4 N34 2.083(5) . ?
Ni4 N28 2.088(5) 2_666 ?
Ni4 N4 2.103(5) 2_666 ?
Ni4 N6 2.108(5) 2_666 ?
Ni4 N30 2.109(5) 2_666 ?
N1 C3 1.284(9) . ?
N1 C1 1.469(8) . ?
N2 C3 1.346(9) . ?
N2 C2 1.356(7) . ?
N2 H2 0.8800 . ?
N3 C5 1.318(8) . ?
N3 C4 1.365(8) . ?
N4 C7 1.287(9) . ?
N4 C8 1.469(9) . ?
N5 C9 1.360(7) . ?
N5 C7 1.375(9) . ?
N5 H5 0.8800 . ?
N6 C5 1.322(8) . ?
N6 C6 1.373(8) . ?
N7 C12 1.295(9) . ?
N7 C10 1.478(9) . ?
N8 C12 1.336(9) . ?
N8 C11 1.390(10) . ?
N8 H8 0.8800 . ?
N9 C14 1.334(8) . ?
N9 C13 1.367(8) . ?
N10 C16 1.287(9) . ?
N10 C17 1.465(10) . ?
N11 C16 1.380(9) . ?
N11 C18 1.430(11) . ?
N11 H11 0.8800 . ?
N12 C14 1.333(8) . ?
N12 C15 1.391(8) . ?
N13 C21 1.276(9) . ?
N13 C19 1.470(9) . ?
N14 C21 1.353(9) . ?
N14 C20 1.379(9) . ?
N14 H14 0.8800 . ?
N15 C23 1.340(8) . ?
N15 C22 1.372(8) . ?
N16 C25 1.313(9) . ?
N16 C26 1.475(9) . ?
N17 C25 1.357(9) . ?
N17 C27 1.391(8) . ?
N17 H17 0.8800 . ?
N18 C23 1.336(8) . ?
N18 C24 1.357(8) . ?
N19 C30 1.283(9) . ?
N19 C28 1.468(10) . ?
N20 C30 1.362(9) . ?
N20 C29 1.361(8) . ?
N20 H20C 0.8800 . ?
N21 C32 1.338(8) . ?
N21 C31 1.367(8) . ?
N22 C34 1.274(9) . ?
N22 C35 1.461(9) . ?
N23 C34 1.323(8) . ?
N23 C36 1.358(7) . ?
N23 H23A 0.8800 . ?
N24 C32 1.327(8) . ?
N24 C33 1.372(8) . ?
N25 C39 1.286(8) . ?
N25 C37 1.486(9) . ?
N26 C39 1.399(9) . ?
N26 C38 1.401(9) . ?
N26 H26 0.8800 . ?
N27 C41 1.339(8) . ?
N27 C40 1.382(8) . ?
N28 C43 1.283(8) . ?
N28 C44 1.475(8) . ?
N29 C43 1.352(9) . ?
N29 C45 1.379(9) . ?
N29 H29 0.8800 . ?
N30 C41 1.337(8) . ?
N30 C42 1.354(8) . ?
N31 C48 1.295(8) . ?
N31 C46 1.482(9) . ?
N32 C48 1.323(9) . ?
N32 C47 1.387(8) . ?
N32 H32A 0.8800 . ?
N33 C50 1.328(8) . ?
N33 C49 1.357(8) . ?
N34 C52 1.268(8) . ?
N34 C53 1.469(9) . ?
N35 C52 1.376(9) . ?
N35 C54 1.380(9) . ?
N35 H35 0.8800 . ?
N36 C50 1.353(8) . ?
N36 C51 1.388(8) . ?
C1 C2 1.511(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.458(9) . ?
C4 C6 1.394(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(9) . ?
C8 C9 1.527(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.533(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.464(9) . ?
C13 C15 1.361(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.455(10) . ?
C17 C18 1.490(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.536(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.453(9) . ?
C22 C24 1.379(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.446(9) . ?
C26 C27 1.537(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.523(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.446(9) . ?
C31 C33 1.384(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.455(9) . ?
C35 C36 1.524(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.534(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.442(9) . ?
C40 C42 1.379(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.462(9) . ?
C44 C45 1.525(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.462(9) . ?
C49 C51 1.388(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.466(9) . ?
C53 C54 1.520(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
Cl1 O2 1.321(13) . ?
Cl1 O3 1.324(13) . ?
Cl1 O1 1.411(15) . ?
Cl1 O4 1.455(16) . ?
Cl2 O7 1.374(8) . ?
Cl2 O8 1.407(7) . ?
Cl2 O5 1.411(7) . ?
Cl2 O6 1.419(9) . ?
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
_geom_hbond_publ_flag
C1 H1A O1 0.99 2.54 3.335(16) 137.3 2_777 yes
C46 H46A N35 0.99 2.69 3.409(10) 129.4 2_766 yes
N8 H8 N11 0.88 2.65 3.336(7) 135.8 . yes
C9 H9AB O3 0.99 2.50 3.136(18) 121.5 2_677 yes
C10 H10A O4 0.99 2.62 3.56(2) 159.5 2_777 yes
N11 H11 N8 0.88 2.66 3.336(7) 134.6 . yes
N26 H26 N29 0.88 2.68 3.312(4) 129.6 . yes
N29 H29 N26 0.88 2.62 3.312(4) 136.0 . yes
C45 H45B O2 0.99 2.50 3.34(2) 142.7 . yes
C36 H36B O6 0.99 2.60 3.340(13) 131.7 1_554 yes
N14 H14 O5 0.88 2.51 2.983(10) 114.8 2_777 yes
N14 H14 N17 0.88 2.60 3.301(4) 137.4 . yes
