#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:09:07 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/32/7223265.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_7223265
loop_
_publ_author_name
'Jiang, Xiang'
'Hu, Kong-Qiu'
'Kou, Hui-Zhong'
_publ_section_title
;
 Tunable gas adsorption properties of porous coordination polymers by
 modification of macrocyclic metallic tectons
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4084
_journal_paper_doi               10.1039/C5CE01577D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C61 H84 N12 Ni2 O12, 18(H2 O)'
_chemical_formula_sum            'C61 H120 N12 Ni2 O30'
_chemical_formula_weight         1619.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.838(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.352(4)
_cell_length_b                   8.8340(10)
_cell_length_c                   29.562(3)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.97
_cell_measurement_theta_min      2.40
_cell_volume                     7806.9(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2'
_computing_publication_material  'Diamond 3.2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.1419
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19283
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         1.721
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       needle
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²+0.8303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4183
_reflns_number_total             7736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01577d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223263--7223270.cif.
;
_cod_database_code               7223265
_shelx_shelxl_version_number     2014/7
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O4W O 0.17422(15) 0.8761(5) 0.73309(18) 0.0740(15) Uani 1 1 d . . .
H7W H 0.1654 0.8003 0.7419 0.111 Uiso 1 1 d R U .
H8W H 0.1989 0.8463 0.7402 0.111 Uiso 1 1 d R U .
O2W O 0.19594(14) 0.1305(5) 0.80495(18) 0.0653(13) Uani 1 1 d . . .
H4W H 0.1814 0.2137 0.7891 0.098 Uiso 1 1 d R U .
H3W H 0.1964 0.0576 0.7860 0.098 Uiso 1 1 d R U .
O6W O 0.1448(2) 0.0457(7) 0.6389(2) 0.142(3) Uani 1 1 d . . .
H11W H 0.1585 0.0629 0.6246 0.214 Uiso 1 1 d R U .
H12W H 0.1296 0.1245 0.6328 0.214 Uiso 1 1 d R U .
Ni1 Ni 0.0000 -0.5000 0.5000 0.0177(2) Uani 1 2 d S . P
Ni2 Ni 0.2500 1.2500 0.5000 0.0165(2) Uani 1 2 d S . P
O6 O 0.19847(9) 1.0807(3) 0.45298(12) 0.0219(8) Uani 1 1 d . . .
O5 O 0.16439(10) 1.0533(4) 0.49413(14) 0.0277(8) Uani 1 1 d . . .
O4 O -0.08587(10) -0.2791(4) 0.37838(13) 0.0243(8) Uani 1 1 d . . .
O3 O -0.01231(10) -0.3153(3) 0.44343(13) 0.0217(7) Uani 1 1 d . . .
O2 O 0.00165(9) 0.1768(4) 0.30251(13) 0.0227(7) Uani 1 1 d . . .
O1 O 0.05666(10) 0.5756(3) 0.29425(13) 0.0212(7) Uani 1 1 d . . .
N4 N 0.18898(12) 1.3747(4) 0.36722(16) 0.0251(10) Uani 1 1 d . . .
N5 N 0.20098(12) 1.4235(4) 0.45692(16) 0.0219(9) Uani 1 1 d . . .
N6 N 0.24033(11) 1.2623(4) 0.56070(15) 0.0192(9) Uani 1 1 d . . .
H6N H 0.2206 1.1784 0.5543 0.023 Uiso 1 1 calc R U .
N3 N -0.06177(12) -0.4069(5) 0.54267(16) 0.0242(9) Uani 1 1 d . . .
N1 N -0.06699(11) -0.5191(4) 0.46174(15) 0.0199(9) Uani 1 1 d . . .
H1 H -0.0815 -0.4303 0.4374 0.024 Uiso 1 1 calc R U .
N2 N 0.00939(12) -0.3436(4) 0.56065(15) 0.0200(9) Uani 1 1 d . . .
C1 C 0.0000 0.3830(7) 0.2500 0.0146(14) Uani 1 2 d S T P
C3 C -0.02875(13) 0.2815(5) 0.25900(18) 0.0179(11) Uani 1 1 d . . .
H3A H -0.0437 0.3416 0.2706 0.022 Uiso 1 1 calc R U .
H3B H -0.0512 0.2282 0.2244 0.022 Uiso 1 1 calc R U .
C2 C 0.02990(13) 0.4807(5) 0.30258(17) 0.0169(10) Uani 1 1 d . . .
H2A H 0.0117 0.5425 0.3087 0.020 Uiso 1 1 calc R U .
H2B H 0.0490 0.4169 0.3355 0.020 Uiso 1 1 calc R U .
C4 C -0.01417(15) 0.0673(5) 0.31916(19) 0.0199(11) Uani 1 1 d . . .
C9 C 0.01880(15) -0.0289(5) 0.3605(2) 0.0249(11) Uani 1 1 d . . .
H9 H 0.0479 -0.0219 0.3716 0.030 Uiso 1 1 calc R U .
C8 C 0.00837(15) -0.1345(5) 0.3850(2) 0.0246(11) Uani 1 1 d . . .
H8 H 0.0307 -0.1969 0.4135 0.029 Uiso 1 1 calc R U .
C7 C -0.03563(14) -0.1492(5) 0.36765(19) 0.0207(11) Uani 1 1 d . . .
C6 C -0.06808(15) -0.0576(5) 0.32378(19) 0.0211(11) Uani 1 1 d . . .
H6 H -0.0977 -0.0699 0.3103 0.025 Uiso 1 1 calc R U .
C5 C -0.05814(15) 0.0517(5) 0.29916(19) 0.0212(11) Uani 1 1 d . . .
H5 H -0.0805 0.1125 0.2700 0.025 Uiso 1 1 calc R U .
C11 C 0.08329(13) 0.6817(5) 0.33546(19) 0.0189(10) Uani 1 1 d . . .
C16 C 0.09035(13) 0.6878(5) 0.38684(18) 0.0184(10) Uani 1 1 d . . .
H16 H 0.0770 0.6174 0.3958 0.022 Uiso 1 1 calc R U .
C15 C 0.11771(13) 0.8003(5) 0.42498(19) 0.0201(11) Uani 1 1 d . . .
H15 H 0.1217 0.8065 0.4592 0.024 Uiso 1 1 calc R U .
C14 C 0.13913(14) 0.9033(5) 0.41365(19) 0.0189(10) Uani 1 1 d . . .
C17 C 0.16975(14) 1.0214(5) 0.45707(19) 0.0201(11) Uani 1 1 d . . .
C13 C 0.13231(15) 0.8919(5) 0.3621(2) 0.0246(11) Uani 1 1 d . . .
H13 H 0.1469 0.9590 0.3538 0.030 Uiso 1 1 calc R U .
C12 C 0.10457(15) 0.7839(5) 0.3231(2) 0.0242(11) Uani 1 1 d . . .
H12 H 0.1000 0.7791 0.2885 0.029 Uiso 1 1 calc R U .
C10 C -0.04512(15) -0.2552(5) 0.39880(19) 0.0218(11) Uani 1 1 d . . .
C24 C -0.08209(15) -0.6537(5) 0.4243(2) 0.0243(11) Uani 1 1 d . . .
H24A H -0.1143 -0.6500 0.3957 0.029 Uiso 1 1 calc R U .
H24B H -0.0748 -0.7454 0.4462 0.029 Uiso 1 1 calc R U .
C27 C 0.05877(14) -0.3455(5) 0.60394(19) 0.0235(11) Uani 1 1 d . . .
H27A H 0.0674 -0.4348 0.6275 0.028 Uiso 1 1 calc R U .
H27B H 0.0680 -0.2571 0.6280 0.028 Uiso 1 1 calc R U .
C28 C -0.00483(15) -0.1834(5) 0.5444(2) 0.0259(12) Uani 1 1 d . . .
H28A H 0.0083 -0.1427 0.5268 0.031 Uiso 1 1 calc R U .
H28B H 0.0063 -0.1244 0.5781 0.031 Uiso 1 1 calc R U .
C29 C -0.05571(15) -0.1680(6) 0.5034(2) 0.0291(12) Uani 1 1 d . . .
H29A H -0.0636 -0.0617 0.4991 0.035 Uiso 1 1 calc R U .
H29B H -0.0660 -0.2063 0.4666 0.035 Uiso 1 1 calc R U .
C26 C -0.01394(14) -0.4028(6) 0.58410(19) 0.0258(12) Uani 1 1 d . . .
H26A H -0.0032 -0.5042 0.5986 0.031 Uiso 1 1 calc R U .
H26B H -0.0065 -0.3393 0.6154 0.031 Uiso 1 1 calc R U .
C25 C -0.08024(15) -0.5245(5) 0.50048(19) 0.0243(11) Uani 1 1 d . . .
H25A H -0.1126 -0.5192 0.4778 0.029 Uiso 1 1 calc R U .
H25B H -0.0712 -0.6217 0.5196 0.029 Uiso 1 1 calc R U .
C30 C -0.07943(16) -0.2535(6) 0.5233(2) 0.0308(12) Uani 1 1 d . . .
H30A H -0.0760 -0.1978 0.5539 0.037 Uiso 1 1 calc R U .
H30B H -0.1111 -0.2594 0.4925 0.037 Uiso 1 1 calc R U .
C20 C 0.16849(15) 1.3783(5) 0.39604(19) 0.0247(11) Uani 1 1 d . . .
H20A H 0.1565 1.2789 0.3939 0.030 Uiso 1 1 calc R U .
H20B H 0.1438 1.4494 0.3770 0.030 Uiso 1 1 calc R U .
C21 C 0.20470(16) 1.5260(5) 0.3667(2) 0.0293(12) Uani 1 1 d . . .
H21A H 0.1790 1.5907 0.3421 0.035 Uiso 1 1 calc R U .
H21B H 0.2211 1.5192 0.3509 0.035 Uiso 1 1 calc R U .
C22 C 0.23447(16) 1.5986(5) 0.4247(2) 0.0266(12) Uani 1 1 d . . .
H22A H 0.2380 1.7053 0.4205 0.032 Uiso 1 1 calc R U .
H22B H 0.2638 1.5521 0.4459 0.032 Uiso 1 1 calc R U .
C23 C 0.21517(16) 1.5814(5) 0.4573(2) 0.0262(12) Uani 1 1 d . . .
H23A H 0.2375 1.6128 0.4961 0.031 Uiso 1 1 calc R U .
H23B H 0.1896 1.6481 0.4410 0.031 Uiso 1 1 calc R U .
C49 C 0.17995(15) 1.4195(6) 0.4863(2) 0.0260(12) Uani 1 1 d . . .
H49A H 0.1594 1.3346 0.4725 0.031 Uiso 1 1 calc R U .
H49B H 0.1630 1.5117 0.4782 0.031 Uiso 1 1 calc R U .
C19 C 0.21538(15) 1.4043(5) 0.54964(19) 0.0247(11) Uani 1 1 d . . .
H19A H 0.2356 1.4900 0.5639 0.030 Uiso 1 1 calc R U .
H19B H 0.2014 1.4022 0.5686 0.030 Uiso 1 1 calc R U .
C18 C 0.28146(15) 1.2507(6) 0.62038(19) 0.0258(11) Uani 1 1 d . . .
H18A H 0.2983 1.3439 0.6299 0.031 Uiso 1 1 calc R U .
H18B H 0.2723 1.2429 0.6449 0.031 Uiso 1 1 calc R U .
O1W O 0.15292(16) 0.8942(6) 0.5653(2) 0.0818(16) Uani 1 1 d . . .
H2W H 0.1515 0.9335 0.5377 0.123 Uiso 1 1 d R U .
H1W H 0.1675 0.8207 0.5882 0.123 Uiso 1 1 d R U .
O5W O 0.21225(16) 0.6765(6) 0.6380(2) 0.0991(19) Uani 1 1 d . . .
H10W H 0.2042 0.5989 0.6467 0.149 Uiso 1 1 d R U .
H9W H 0.2398 0.6712 0.6528 0.149 Uiso 1 1 d R U .
O8WA O 0.2118(3) 0.4853(15) 0.7107(6) 0.209(8) Uani 0.827(16) 1 d . . P
O8WB O 0.1835(12) 0.396(4) 0.645(2) 0.11(2) Uani 0.173(16) 1 d . . P
O9WB O 0.2469(8) 0.232(4) 0.7300(18) 0.168(13) Uani 0.43(4) 1 d . U P
O9WA O 0.2291(7) 0.173(2) 0.6858(13) 0.144(9) Uani 0.57(4) 1 d . U P
O3W O 0.15143(13) 0.3750(4) 0.72651(16) 0.0578(12) Uani 1 1 d . . .
H6W H 0.1321 0.3513 0.6927 0.087 Uiso 1 1 d R U .
H5W H 0.1740 0.4055 0.7301 0.087 Uiso 1 1 d R U .
O7W O 0.12932(12) 0.3474(5) 0.24829(16) 0.0617(13) Uani 1 1 d . . .
H14W H 0.1370 0.4188 0.2365 0.093 Uiso 1 1 d R U .
H13W H 0.1418 0.3666 0.2829 0.093 Uiso 1 1 d 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
H7W O4W H8W 103.8 . .
H4W O2W H3W 122.2 . .
H11W O6W H12W 106.0 . .
N1 Ni1 N1 180.0(2) . 5_546
N1 Ni1 N2 92.79(14) . .
N1 Ni1 N2 87.21(14) 5_546 .
N1 Ni1 N2 87.21(14) . 5_546
N1 Ni1 N2 92.78(14) 5_546 5_546
N2 Ni1 N2 180.0 . 5_546
N1 Ni1 O3 89.31(13) . 5_546
N1 Ni1 O3 90.69(13) 5_546 5_546
N2 Ni1 O3 89.25(13) . 5_546
N2 Ni1 O3 90.75(13) 5_546 5_546
N1 Ni1 O3 90.69(13) . .
N1 Ni1 O3 89.31(13) 5_546 .
N2 Ni1 O3 90.74(13) . .
N2 Ni1 O3 89.25(13) 5_546 .
O3 Ni1 O3 180.0 5_546 .
N6 Ni2 N6 180.0 7_576 .
N6 Ni2 N5 93.14(14) 7_576 .
N6 Ni2 N5 86.86(14) . .
N6 Ni2 N5 86.86(14) 7_576 7_576
N6 Ni2 N5 93.14(14) . 7_576
N5 Ni2 N5 180.0 . 7_576
N6 Ni2 O6 87.50(13) 7_576 .
N6 Ni2 O6 92.50(13) . .
N5 Ni2 O6 89.92(13) . .
N5 Ni2 O6 90.08(13) 7_576 .
N6 Ni2 O6 92.50(13) 7_576 7_576
N6 Ni2 O6 87.50(13) . 7_576
N5 Ni2 O6 90.08(13) . 7_576
N5 Ni2 O6 89.92(13) 7_576 7_576
O6 Ni2 O6 180.00(11) . 7_576
C17 O6 Ni2 134.9(3) . .
C10 O3 Ni1 138.2(3) . .
C4 O2 C3 119.9(3) . .
C11 O1 C2 117.0(3) . .
C18 N4 C20 117.4(4) 7_576 .
C18 N4 C21 116.8(4) 7_576 .
C20 N4 C21 110.1(4) . .
C49 N5 C23 109.2(4) . .
C49 N5 C20 111.4(3) . .
C23 N5 C20 106.6(4) . .
C49 N5 Ni2 101.6(3) . .
C23 N5 Ni2 119.7(3) . .
C20 N5 Ni2 108.3(3) . .
C19 N6 C18 112.7(4) . .
C19 N6 Ni2 105.8(3) . .
C18 N6 Ni2 115.9(3) . .
C19 N6 H6N 107.4 . .
C18 N6 H6N 107.4 . .
Ni2 N6 H6N 107.4 . .
C26 N3 C25 117.4(4) . .
C26 N3 C30 110.3(4) . .
C25 N3 C30 117.3(4) . .
C24 N1 C25 113.1(3) . .
C24 N1 Ni1 105.7(3) . .
C25 N1 Ni1 115.9(3) . .
C24 N1 H1 107.3 . .
C25 N1 H1 107.3 . .
Ni1 N1 H1 107.3 . .
C28 N2 C27 107.9(3) . .
C28 N2 C26 106.8(3) . .
C27 N2 C26 111.3(4) . .
C28 N2 Ni1 120.0(3) . .
C27 N2 Ni1 102.2(3) . .
C26 N2 Ni1 108.5(3) . .
C2 C1 C2 111.1(5) 2 .
C2 C1 C3 110.2(2) 2 .
C2 C1 C3 108.3(2) . .
C2 C1 C3 108.3(2) 2 2
C2 C1 C3 110.2(2) . 2
C3 C1 C3 108.8(5) . 2
O2 C3 C1 105.8(3) . .
O2 C3 H3A 110.6 . .
C1 C3 H3A 110.6 . .
O2 C3 H3B 110.6 . .
C1 C3 H3B 110.6 . .
H3A C3 H3B 108.7 . .
O1 C2 C1 108.4(3) . .
O1 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
O1 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
O2 C4 C5 125.2(4) . .
O2 C4 C9 113.7(4) . .
C5 C4 C9 121.0(4) . .
C8 C9 C4 119.9(4) . .
C8 C9 H9 120.1 . .
C4 C9 H9 120.1 . .
C9 C8 C7 120.7(4) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C6 C7 C8 117.6(4) . .
C6 C7 C10 122.9(4) . .
C8 C7 C10 119.3(4) . .
C7 C6 C5 122.6(4) . .
C7 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
C4 C5 C6 118.0(4) . .
C4 C5 H5 121.0 . .
C6 C5 H5 121.0 . .
C16 C11 O1 124.1(4) . .
C16 C11 C12 120.2(4) . .
O1 C11 C12 115.6(4) . .
C11 C16 C15 119.0(4) . .
C11 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C14 C15 C16 121.8(4) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C15 C14 C13 117.9(4) . .
C15 C14 C17 120.2(4) . .
C13 C14 C17 121.9(4) . .
O5 C17 O6 125.3(4) . .
O5 C17 C14 117.4(4) . .
O6 C17 C14 117.3(4) . .
C12 C13 C14 121.4(4) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C12 C11 119.6(4) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
O3 C10 O4 124.2(4) . .
O3 C10 C7 117.9(4) . .
O4 C10 C7 117.9(4) . .
N1 C24 C27 109.0(4) . 5_546
N1 C24 H24A 109.9 . .
C27 C24 H24A 109.9 5_546 .
N1 C24 H24B 109.9 . .
C27 C24 H24B 109.9 5_546 .
H24A C24 H24B 108.3 . .
N2 C27 C24 110.5(4) . 5_546
N2 C27 H27A 109.6 . .
C24 C27 H27A 109.6 5_546 .
N2 C27 H27B 109.6 . .
C24 C27 H27B 109.6 5_546 .
H27A C27 H27B 108.1 . .
N2 C28 C29 112.0(4) . .
N2 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
N2 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C30 C29 C28 112.5(4) . .
C30 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N3 C26 N2 112.7(4) . .
N3 C26 H26A 109.1 . .
N2 C26 H26A 109.1 . .
N3 C26 H26B 109.1 . .
N2 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
N3 C25 N1 115.6(4) . .
N3 C25 H25A 108.4 . .
N1 C25 H25A 108.4 . .
N3 C25 H25B 108.4 . .
N1 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
N3 C30 C29 112.3(4) . .
N3 C30 H30A 109.1 . .
C29 C30 H30A 109.1 . .
N3 C30 H30B 109.1 . .
C29 C30 H30B 109.1 . .
H30A C30 H30B 107.9 . .
N4 C20 N5 112.3(3) . .
N4 C20 H20A 109.1 . .
N5 C20 H20A 109.1 . .
N4 C20 H20B 109.1 . .
N5 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
N4 C21 C22 113.7(4) . .
N4 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
N4 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 111.7(4) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
N5 C23 C22 113.0(4) . .
N5 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
N5 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N5 C49 C19 110.4(4) . .
N5 C49 H49A 109.6 . .
C19 C49 H49A 109.6 . .
N5 C49 H49B 109.6 . .
C19 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
N6 C19 C49 108.4(4) . .
N6 C19 H19A 110.0 . .
C49 C19 H19A 110.0 . .
N6 C19 H19B 110.0 . .
C49 C19 H19B 110.0 . .
H19A C19 H19B 108.4 . .
N4 C18 N6 116.1(4) 7_576 .
N4 C18 H18A 108.3 7_576 .
N6 C18 H18A 108.3 . .
N4 C18 H18B 108.3 7_576 .
N6 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
H2W O1W H1W 134.8 . .
H10W O5W H9W 110.1 . .
H6W O3W H5W 108.3 . .
H14W O7W H13W 105.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4W H7W 0.8525 .
O4W H8W 0.8552 .
O2W H4W 0.8657 .
O2W H3W 0.8612 .
O6W H11W 0.8483 .
O6W H12W 0.8475 .
Ni1 N1 2.043(3) .
Ni1 N1 2.043(3) 5_546
Ni1 N2 2.120(4) .
Ni1 N2 2.120(4) 5_546
Ni1 O3 2.179(3) 5_546
Ni1 O3 2.179(3) .
Ni2 N6 2.035(4) 7_576
Ni2 N6 2.035(4) .
Ni2 N5 2.128(4) .
Ni2 N5 2.128(4) 7_576
Ni2 O6 2.160(3) .
Ni2 O6 2.160(3) 7_576
O6 C17 1.263(5) .
O5 C17 1.258(5) .
O4 C10 1.274(5) .
O3 C10 1.259(5) .
O2 C4 1.369(5) .
O2 C3 1.431(5) .
O1 C11 1.378(5) .
O1 C2 1.434(5) .
N4 C18 1.448(6) 7_576
N4 C20 1.447(5) .
N4 C21 1.463(6) .
N5 C49 1.479(5) .
N5 C23 1.490(6) .
N5 C20 1.501(5) .
N6 C19 1.478(5) .
N6 C18 1.494(5) .
N6 H6N 0.9800 .
N3 C26 1.439(5) .
N3 C25 1.442(6) .
N3 C30 1.465(6) .
N1 C24 1.487(6) .
N1 C25 1.496(5) .
N1 H1 0.9800 .
N2 C28 1.486(5) .
N2 C27 1.486(5) .
N2 C26 1.496(5) .
C1 C2 1.525(5) 2
C1 C2 1.525(5) .
C1 C3 1.539(5) .
C1 C3 1.540(5) 2
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C4 C5 1.379(6) .
C4 C9 1.389(6) .
C9 C8 1.374(6) .
C9 H9 0.9300 .
C8 C7 1.403(6) .
C8 H8 0.9300 .
C7 C6 1.386(6) .
C7 C10 1.497(6) .
C6 C5 1.387(6) .
C6 H6 0.9300 .
C5 H5 0.9300 .
C11 C16 1.378(6) .
C11 C12 1.389(6) .
C16 C15 1.386(6) .
C16 H16 0.9300 .
C15 C14 1.379(6) .
C15 H15 0.9300 .
C14 C13 1.391(6) .
C14 C17 1.511(6) .
C13 C12 1.371(6) .
C13 H13 0.9300 .
C12 H12 0.9300 .
C24 C27 1.525(6) 5_546
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C27 C24 1.525(6) 5_546
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.529(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.526(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.517(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.518(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C49 C19 1.519(6) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C18 N4 1.448(6) 7_576
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O1W H2W 0.8586 .
O1W H1W 0.8578 .
O5W H10W 0.8487 .
O5W H9W 0.8430 .
O8WA O8WB 1.76(5) .
O9WB O9WA 1.18(3) .
O3W H6W 0.8368 .
O3W H5W 0.8294 .
O7W H14W 0.8486 .
O7W H13W 0.8484 .
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
C4 O2 C3 C1 -178.2(4) . .
C2 C1 C3 O2 170.0(3) 2 .
C2 C1 C3 O2 -68.4(4) . .
C3 C1 C3 O2 51.4(2) 2 .
C11 O1 C2 C1 174.7(3) . .
C2 C1 C2 O1 -58.8(3) 2 .
C3 C1 C2 O1 -179.9(3) . .
C3 C1 C2 O1 61.3(5) 2 .
C3 O2 C4 C5 -3.3(7) . .
C3 O2 C4 C9 178.3(4) . .
O2 C4 C9 C8 173.7(4) . .
C5 C4 C9 C8 -4.8(7) . .
C4 C9 C8 C7 1.8(7) . .
C9 C8 C7 C6 2.3(7) . .
C9 C8 C7 C10 -174.4(4) . .
C8 C7 C6 C5 -3.5(7) . .
C10 C7 C6 C5 173.0(4) . .
O2 C4 C5 C6 -174.7(4) . .
C9 C4 C5 C6 3.5(7) . .
C7 C6 C5 C4 0.7(7) . .
C2 O1 C11 C16 9.4(6) . .
C2 O1 C11 C12 -172.4(4) . .
O1 C11 C16 C15 -179.7(4) . .
C12 C11 C16 C15 2.2(6) . .
C11 C16 C15 C14 -2.1(6) . .
C16 C15 C14 C13 0.4(7) . .
C16 C15 C14 C17 -178.2(4) . .
Ni2 O6 C17 O5 0.4(7) . .
Ni2 O6 C17 C14 179.9(3) . .
C15 C14 C17 O5 -21.6(6) . .
C13 C14 C17 O5 159.9(4) . .
C15 C14 C17 O6 158.8(4) . .
C13 C14 C17 O6 -19.7(6) . .
C15 C14 C13 C12 1.2(7) . .
C17 C14 C13 C12 179.7(4) . .
C14 C13 C12 C11 -1.1(7) . .
C16 C11 C12 C13 -0.7(7) . .
O1 C11 C12 C13 -178.9(4) . .
Ni1 O3 C10 O4 13.4(8) . .
Ni1 O3 C10 C7 -166.4(3) . .
C6 C7 C10 O3 -169.0(4) . .
C8 C7 C10 O3 7.5(7) . .
C6 C7 C10 O4 11.2(7) . .
C8 C7 C10 O4 -172.3(4) . .
C25 N1 C24 C27 -167.9(4) . 5_546
Ni1 N1 C24 C27 -40.1(4) . 5_546
C28 N2 C27 C24 -85.5(4) . 5_546
C26 N2 C27 C24 157.6(4) . 5_546
Ni1 N2 C27 C24 42.0(4) . 5_546
C27 N2 C28 C29 -175.4(4) . .
C26 N2 C28 C29 -55.6(5) . .
Ni1 N2 C28 C29 68.3(4) . .
N2 C28 C29 C30 48.9(6) . .
C25 N3 C26 N2 74.6(5) . .
C30 N3 C26 N2 -63.4(5) . .
C28 N2 C26 N3 64.3(5) . .
C27 N2 C26 N3 -178.1(4) . .
Ni1 N2 C26 N3 -66.4(4) . .
C26 N3 C25 N1 -63.2(5) . .
C30 N3 C25 N1 71.8(5) . .
C24 N1 C25 N3 172.5(4) . .
Ni1 N1 C25 N3 50.2(5) . .
C26 N3 C30 C29 52.5(5) . .
C25 N3 C30 C29 -85.6(5) . .
C28 C29 C30 N3 -46.1(6) . .
C18 N4 C20 N5 74.5(5) 7_576 .
C21 N4 C20 N5 -62.5(5) . .
C49 N5 C20 N4 -177.3(4) . .
C23 N5 C20 N4 63.5(5) . .
Ni2 N5 C20 N4 -66.4(4) . .
C18 N4 C21 C22 -84.8(5) 7_576 .
C20 N4 C21 C22 52.4(5) . .
N4 C21 C22 C23 -45.9(6) . .
C49 N5 C23 C22 -176.3(4) . .
C20 N5 C23 C22 -55.8(5) . .
Ni2 N5 C23 C22 67.4(5) . .
C21 C22 C23 N5 48.6(5) . .
C23 N5 C49 C19 -84.5(4) . .
C20 N5 C49 C19 157.9(4) . .
Ni2 N5 C49 C19 42.9(4) . .
C18 N6 C19 C49 169.0(4) . .
Ni2 N6 C19 C49 41.4(4) . .
N5 C49 C19 N6 -59.9(5) . .
C19 N6 C18 N4 -171.8(4) . 7_576
Ni2 N6 C18 N4 -49.8(5) . 7_576
