#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:09:07 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/32/7223264.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_7223264
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         'C57 H76 N12 Ni2 O12,17(H2 O)'
_chemical_formula_sum            'C57 H110 N12 Ni2 O29'
_chemical_formula_weight         1544.98
_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                 127.964(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.153(3)
_cell_length_b                   8.9381(8)
_cell_length_c                   29.414(3)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      2.39
_cell_volume                     7700.8(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.979
_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  0.0694
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19425
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.390
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       needle
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1124P)²+2.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.2088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4746
_reflns_number_total             7729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01577d2.cif
_cod_data_source_block           2
_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               7223264
_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
Ni1 Ni 0.0000 1.0000 0.0000 0.0196(2) Uani 1 2 d S . P
Ni2 Ni 0.2500 -0.7500 0.5000 0.0177(2) Uani 1 2 d S . P
O6 O 0.19939(10) -0.5773(3) 0.45408(12) 0.0229(7) Uani 1 1 d . . .
O5 O 0.17308(12) -0.5313(4) 0.50336(14) 0.0342(9) Uani 1 1 d . . .
O4 O 0.05683(10) -0.0715(3) 0.29470(12) 0.0231(7) Uani 1 1 d . . .
O1 O -0.00309(10) 0.3196(3) 0.19460(12) 0.0242(7) Uani 1 1 d . . .
O3 O 0.08402(11) 0.7727(4) 0.11962(14) 0.0320(8) Uani 1 1 d . . .
O2 O 0.01006(11) 0.8236(3) 0.05682(13) 0.0274(8) Uani 1 1 d . . .
N2 N 0.24105(12) -0.7632(4) 0.56145(14) 0.0216(8) Uani 1 1 d . . .
H2 H 0.2195 -0.6840 0.5529 0.026 Uiso 1 1 calc R U .
N1 N 0.19766(12) -0.9104(4) 0.45422(15) 0.0237(9) Uani 1 1 d . . .
N3 N 0.18819(13) -0.8824(5) 0.36933(16) 0.0313(10) Uani 1 1 d . . .
N4 N -0.00582(14) 0.8449(4) -0.05767(15) 0.0261(9) Uani 1 1 d . . .
N6 N 0.06819(13) 1.0234(4) 0.04391(16) 0.0257(9) Uani 1 1 d . . .
H6N H 0.0829 0.9440 0.0731 0.031 Uiso 1 1 calc R U .
N5 N 0.06642(15) 0.8883(5) -0.03136(17) 0.0329(10) Uani 1 1 d . . .
C25 C 0.01827(17) 0.9037(6) -0.0795(2) 0.0302(11) Uani 1 1 d . . .
H25A H 0.0105 0.8461 -0.1124 0.036 Uiso 1 1 calc R U .
H25B H 0.0104 1.0077 -0.0908 0.036 Uiso 1 1 calc R U .
C27 C 0.06836(19) 0.7400(6) -0.0072(2) 0.0400(13) Uani 1 1 d . . .
H27A H 0.0882 0.7441 0.0346 0.048 Uiso 1 1 calc R U .
H27B H 0.0800 0.6648 -0.0190 0.048 Uiso 1 1 calc R U .
C26 C 0.01870(18) 0.7017(5) -0.0313(2) 0.0325(12) Uani 1 1 d . . .
H26A H 0.0061 0.6226 -0.0598 0.039 Uiso 1 1 calc R U .
H26B H 0.0174 0.6715 -0.0006 0.039 Uiso 1 1 calc R U .
C29 C 0.08564(17) 1.0098(6) 0.0098(2) 0.0334(12) Uani 1 1 d . . .
H29A H 0.0795 1.1029 -0.0108 0.040 Uiso 1 1 calc R U .
H29B H 0.1185 0.9971 0.0364 0.040 Uiso 1 1 calc R U .
C28 C 0.07996(17) 1.1676(6) 0.0755(2) 0.0326(12) Uani 1 1 d . . .
H28A H 0.0702 1.2509 0.0492 0.039 Uiso 1 1 calc R U .
H28B H 0.1127 1.1747 0.1053 0.039 Uiso 1 1 calc R U .
C24 C -0.05580(17) 0.8272(6) -0.1024(2) 0.0321(12) Uani 1 1 d . . .
H24A H -0.0621 0.7324 -0.1221 0.039 Uiso 1 1 calc R U .
H24B H -0.0673 0.9066 -0.1307 0.039 Uiso 1 1 calc R U .
C14 C 0.16426(16) -0.8595(6) 0.39376(19) 0.0296(11) Uani 1 1 d . . .
H14A H 0.1365 -0.9186 0.3735 0.036 Uiso 1 1 calc R U .
H14B H 0.1566 -0.7549 0.3921 0.036 Uiso 1 1 calc R U .
C16 C 0.21074(17) -1.0563(5) 0.4441(2) 0.0309(12) Uani 1 1 d . . .
H16A H 0.1886 -1.1330 0.4345 0.037 Uiso 1 1 calc R U .
H16B H 0.2406 -1.0877 0.4780 0.037 Uiso 1 1 calc R U .
C15 C 0.21150(18) -1.0278(5) 0.3940(2) 0.0332(12) Uani 1 1 d . . .
H15A H 0.2427 -1.0231 0.4072 0.040 Uiso 1 1 calc R U .
H15B H 0.1955 -1.1067 0.3655 0.040 Uiso 1 1 calc R U .
C11 C 0.28215(16) -0.7414(6) 0.62209(18) 0.0292(11) Uani 1 1 d . . .
H11A H 0.2724 -0.7232 0.6456 0.035 Uiso 1 1 calc R U .
H11B H 0.2998 -0.8332 0.6357 0.035 Uiso 1 1 calc R U .
C12 C 0.21744(17) -0.9069(5) 0.5508(2) 0.0289(11) Uani 1 1 d . . .
H12A H 0.2053 -0.9106 0.5720 0.035 Uiso 1 1 calc R U .
H12B H 0.2387 -0.9893 0.5635 0.035 Uiso 1 1 calc R U .
C13 C 0.17906(17) -0.9198(6) 0.4869(2) 0.0326(12) Uani 1 1 d . . .
H13A H 0.1634 -1.0145 0.4788 0.039 Uiso 1 1 calc R U .
H13B H 0.1572 -0.8399 0.4747 0.039 Uiso 1 1 calc R U .
C10 C 0.17389(15) -0.5093(5) 0.46209(19) 0.0227(10) Uani 1 1 d . . .
C7 C 0.14194(14) -0.3947(5) 0.41726(17) 0.0196(9) Uani 1 1 d . . .
C6 C 0.13502(15) -0.3817(5) 0.36513(18) 0.0246(10) Uani 1 1 d . . .
H6 H 0.1504 -0.4462 0.3575 0.030 Uiso 1 1 calc R U .
C5 C 0.10628(16) -0.2765(5) 0.32502(19) 0.0254(11) Uani 1 1 d . . .
H5 H 0.1016 -0.2713 0.2902 0.030 Uiso 1 1 calc R U .
C4 C 0.08414(14) -0.1776(5) 0.33658(18) 0.0177(9) Uani 1 1 d . . .
C9 C 0.09054(14) -0.1854(5) 0.38817(17) 0.0187(9) Uani 1 1 d . . .
H9 H 0.0759 -0.1182 0.3961 0.022 Uiso 1 1 calc R U .
C8 C 0.11902(14) -0.2948(5) 0.42763(18) 0.0206(10) Uani 1 1 d . . .
H8 H 0.1230 -0.3017 0.4620 0.025 Uiso 1 1 calc R U .
C3 C 0.03084(14) 0.0240(5) 0.30333(17) 0.0170(9) Uani 1 1 d . . .
H3A H 0.0511 0.0864 0.3370 0.020 Uiso 1 1 calc R U .
H3B H 0.0125 -0.0355 0.3097 0.020 Uiso 1 1 calc R U .
C1 C 0.0000 0.1218(6) 0.2500 0.0136(12) Uani 1 2 d S T P
C2 C 0.02869(14) 0.2204(5) 0.24087(17) 0.0176(9) Uani 1 1 d . . .
H2A H 0.0511 0.2764 0.2756 0.021 Uiso 1 1 calc R U .
H2B H 0.0445 0.1600 0.2307 0.021 Uiso 1 1 calc R U .
C17 C 0.01217(16) 0.4280(5) 0.17746(18) 0.0219(10) Uani 1 1 d . . .
C21 C -0.02236(16) 0.5163(5) 0.1324(2) 0.0277(11) Uani 1 1 d . . .
H21 H -0.0524 0.5036 0.1184 0.033 Uiso 1 1 calc R U .
C22 C -0.01155(16) 0.6229(5) 0.1088(2) 0.0276(11) Uani 1 1 d . . .
H22 H -0.0347 0.6807 0.0782 0.033 Uiso 1 1 calc R U .
C20 C 0.03332(16) 0.6460(5) 0.12966(18) 0.0226(10) Uani 1 1 d . . .
C19 C 0.06717(16) 0.5617(5) 0.17609(18) 0.0237(10) Uani 1 1 d . . .
H19 H 0.0975 0.5790 0.1918 0.028 Uiso 1 1 calc R U .
C18 C 0.05702(16) 0.4505(5) 0.20024(18) 0.0240(10) Uani 1 1 d . . .
H18 H 0.0801 0.3931 0.2311 0.029 Uiso 1 1 calc R U .
C23 C 0.04341(16) 0.7562(5) 0.10026(19) 0.0229(10) Uani 1 1 d . . .
O1W O 0.1337(3) 0.5196(6) 0.1297(3) 0.127(3) Uani 1 1 d . . .
H1W H 0.1601 0.5535 0.1524 0.190 Uiso 1 1 d R U .
H2W H 0.1163 0.5804 0.1300 0.190 Uiso 1 1 d R U .
O6W O 0.21300(18) 0.1556(6) 0.1425(2) 0.0945(18) Uani 1 1 d . . .
H11W H 0.1950 0.2253 0.1180 0.142 Uiso 1 1 d R U .
H12W H 0.2305 0.1451 0.1321 0.142 Uiso 1 1 d R U .
O8WA O 0.2761(6) 0.143(2) 0.3250(9) 0.188(8) Uani 0.5 1 d . U P
O8WB O 0.2462(4) 0.2255(15) 0.2627(6) 0.104(4) Uani 0.5 1 d . . P
O9W O 0.2096(7) 0.965(3) 0.2052(11) 0.251(11) Uani 0.5 1 d . U P
O7W O 0.12700(14) 0.1267(5) 0.24779(15) 0.0589(12) Uani 1 1 d . . .
H14W H 0.1313 0.1150 0.2795 0.088 Uiso 1 1 d R U .
H13W H 0.1501 0.1685 0.2542 0.088 Uiso 1 1 d R U .
O5W O 0.1573(2) 0.3839(6) 0.0700(3) 0.113(2) Uani 1 1 d . . .
H9W H 0.1628 0.4132 0.0471 0.169 Uiso 1 1 d R U .
H10W H 0.1398 0.4369 0.0730 0.169 Uiso 1 1 d R U .
O4W O 0.16878(17) 0.3606(5) 0.23195(18) 0.0713(14) Uani 1 1 d . . .
H8W H 0.1481 0.4198 0.2048 0.107 Uiso 1 1 d R U .
H7W H 0.1973 0.3765 0.2434 0.107 Uiso 1 1 d R U .
O2W O 0.15238(15) 0.8580(5) 0.22971(18) 0.0708(14) Uani 1 1 d . . .
H3W H 0.1711 0.9226 0.2294 0.106 Uiso 1 1 d R U .
H4W H 0.1290 0.8328 0.1960 0.106 Uiso 1 1 d R U .
O3W O 0.19566(15) 0.6106(5) 0.30631(17) 0.0653(13) Uani 1 1 d . . .
H5W H 0.1823 0.6958 0.2904 0.098 Uiso 1 1 d R U .
H6W H 0.1712 0.5613 0.2826 0.098 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
N6 Ni1 N6 180.0 . 5_575
N6 Ni1 N4 87.13(15) . 5_575
N6 Ni1 N4 92.87(15) 5_575 5_575
N6 Ni1 N4 92.87(15) . .
N6 Ni1 N4 87.13(15) 5_575 .
N4 Ni1 N4 180.0 5_575 .
N6 Ni1 O2 91.64(13) . .
N6 Ni1 O2 88.36(13) 5_575 .
N4 Ni1 O2 88.50(13) 5_575 .
N4 Ni1 O2 91.51(13) . .
N6 Ni1 O2 88.36(13) . 5_575
N6 Ni1 O2 91.64(13) 5_575 5_575
N4 Ni1 O2 91.50(13) 5_575 5_575
N4 Ni1 O2 88.49(13) . 5_575
O2 Ni1 O2 180.0 . 5_575
N2 Ni2 N2 180.0 7_536 .
N2 Ni2 N1 86.40(14) 7_536 7_536
N2 Ni2 N1 93.60(14) . 7_536
N2 Ni2 N1 93.60(14) 7_536 .
N2 Ni2 N1 86.40(14) . .
N1 Ni2 N1 180.0(2) 7_536 .
N2 Ni2 O6 92.42(13) 7_536 7_536
N2 Ni2 O6 87.58(13) . 7_536
N1 Ni2 O6 88.87(13) 7_536 7_536
N1 Ni2 O6 91.12(13) . 7_536
N2 Ni2 O6 87.58(13) 7_536 .
N2 Ni2 O6 92.42(13) . .
N1 Ni2 O6 91.13(13) 7_536 .
N1 Ni2 O6 88.87(13) . .
O6 Ni2 O6 180.00(10) 7_536 .
C10 O6 Ni2 134.0(3) . .
C4 O4 C3 117.3(3) . .
C17 O1 C2 120.2(3) . .
C23 O2 Ni1 136.9(3) . .
C12 N2 C11 114.0(3) . .
C12 N2 Ni2 105.2(3) . .
C11 N2 Ni2 116.8(3) . .
C12 N2 H2 106.7 . .
C11 N2 H2 106.7 . .
Ni2 N2 H2 106.7 . .
C14 N1 C16 99.5(3) . .
C14 N1 C13 114.4(4) . .
C16 N1 C13 114.7(4) . .
C14 N1 Ni2 108.7(3) . .
C16 N1 Ni2 116.1(3) . .
C13 N1 Ni2 103.8(3) . .
C14 N3 C11 115.4(4) . 7_536
C14 N3 C15 103.3(4) . .
C11 N3 C15 115.2(4) 7_536 .
C25 N4 C26 101.1(4) . .
C25 N4 C24 114.4(3) . .
C26 N4 C24 113.8(4) . .
C25 N4 Ni1 109.1(3) . .
C26 N4 Ni1 115.0(3) . .
C24 N4 Ni1 103.8(3) . .
C28 N6 C29 114.0(4) . .
C28 N6 Ni1 105.0(3) . .
C29 N6 Ni1 116.8(3) . .
C28 N6 H6N 106.8 . .
C29 N6 H6N 106.8 . .
Ni1 N6 H6N 106.8 . .
C29 N5 C25 115.0(4) . .
C29 N5 C27 114.6(4) . .
C25 N5 C27 102.6(4) . .
N5 C25 N4 104.8(4) . .
N5 C25 H25A 110.8 . .
N4 C25 H25A 110.8 . .
N5 C25 H25B 110.8 . .
N4 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
N5 C27 C26 106.5(4) . .
N5 C27 H27A 110.4 . .
C26 C27 H27A 110.4 . .
N5 C27 H27B 110.4 . .
C26 C27 H27B 110.4 . .
H27A C27 H27B 108.6 . .
N4 C26 C27 102.9(4) . .
N4 C26 H26A 111.2 . .
C27 C26 H26A 111.2 . .
N4 C26 H26B 111.2 . .
C27 C26 H26B 111.2 . .
H26A C26 H26B 109.1 . .
N5 C29 N6 115.3(4) . .
N5 C29 H29A 108.5 . .
N6 C29 H29A 108.5 . .
N5 C29 H29B 108.5 . .
N6 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
N6 C28 C24 108.1(4) . 5_575
N6 C28 H28A 110.1 . .
C24 C28 H28A 110.1 5_575 .
N6 C28 H28B 110.1 . .
C24 C28 H28B 110.1 5_575 .
H28A C28 H28B 108.4 . .
N4 C24 C28 110.6(4) . 5_575
N4 C24 H24A 109.5 . .
C28 C24 H24A 109.5 5_575 .
N4 C24 H24B 109.5 . .
C28 C24 H24B 109.5 5_575 .
H24A C24 H24B 108.1 . .
N3 C14 N1 103.5(4) . .
N3 C14 H14A 111.1 . .
N1 C14 H14A 111.1 . .
N3 C14 H14B 111.1 . .
N1 C14 H14B 111.1 . .
H14A C14 H14B 109.0 . .
N1 C16 C15 104.6(4) . .
N1 C16 H16A 110.8 . .
C15 C16 H16A 110.8 . .
N1 C16 H16B 110.8 . .
C15 C16 H16B 110.8 . .
H16A C16 H16B 108.9 . .
N3 C15 C16 105.7(4) . .
N3 C15 H15A 110.6 . .
C16 C15 H15A 110.6 . .
N3 C15 H15B 110.6 . .
C16 C15 H15B 110.6 . .
H15A C15 H15B 108.7 . .
N3 C11 N2 114.4(4) 7_536 .
N3 C11 H11A 108.7 7_536 .
N2 C11 H11A 108.7 . .
N3 C11 H11B 108.7 7_536 .
N2 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
N2 C12 C13 108.3(4) . .
N2 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
N2 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
N1 C13 C12 109.9(4) . .
N1 C13 H13A 109.7 . .
C12 C13 H13A 109.7 . .
N1 C13 H13B 109.7 . .
C12 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
O5 C10 O6 125.1(4) . .
O5 C10 C7 118.7(4) . .
O6 C10 C7 116.2(4) . .
C8 C7 C6 117.6(4) . .
C8 C7 C10 120.2(4) . .
C6 C7 C10 122.1(4) . .
C5 C6 C7 121.6(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C6 C5 C4 119.6(4) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
O4 C4 C5 116.1(4) . .
O4 C4 C9 123.2(4) . .
C5 C4 C9 120.6(4) . .
C8 C9 C4 118.8(4) . .
C8 C9 H9 120.6 . .
C4 C9 H9 120.6 . .
C9 C8 C7 121.7(4) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
O4 C3 C1 108.8(3) . .
O4 C3 H3A 109.9 . .
C1 C3 H3A 109.9 . .
O4 C3 H3B 109.9 . .
C1 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
C3 C1 C3 110.1(5) . 2
C3 C1 C2 108.3(2) . 2
C3 C1 C2 110.3(2) 2 2
C3 C1 C2 110.3(2) . .
C3 C1 C2 108.3(2) 2 .
C2 C1 C2 109.6(5) 2 .
O1 C2 C1 105.5(3) . .
O1 C2 H2A 110.6 . .
C1 C2 H2A 110.6 . .
O1 C2 H2B 110.6 . .
C1 C2 H2B 110.6 . .
H2A C2 H2B 108.8 . .
O1 C17 C18 125.3(4) . .
O1 C17 C21 113.9(4) . .
C18 C17 C21 120.8(4) . .
C22 C21 C17 119.3(4) . .
C22 C21 H21 120.3 . .
C17 C21 H21 120.3 . .
C21 C22 C20 121.5(4) . .
C21 C22 H22 119.3 . .
C20 C22 H22 119.3 . .
C19 C20 C22 118.1(4) . .
C19 C20 C23 122.0(4) . .
C22 C20 C23 119.9(4) . .
C20 C19 C18 121.6(4) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C17 C18 C19 118.7(4) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
O3 C23 O2 124.3(4) . .
O3 C23 C20 118.2(4) . .
O2 C23 C20 117.4(4) . .
H1W O1W H2W 106.5 . .
H11W O6W H12W 98.3 . .
H14W O7W H13W 109.3 . .
H9W O5W H10W 118.6 . .
H8W O4W H7W 114.8 . .
H3W O2W H4W 113.3 . .
H5W O3W H6W 92.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N6 2.026(4) .
Ni1 N6 2.026(4) 5_575
Ni1 N4 2.096(4) 5_575
Ni1 N4 2.096(4) .
Ni1 O2 2.156(3) .
Ni1 O2 2.156(3) 5_575
Ni2 N2 2.032(3) 7_536
Ni2 N2 2.032(3) .
Ni2 N1 2.104(4) 7_536
Ni2 N1 2.104(4) .
Ni2 O6 2.149(3) 7_536
Ni2 O6 2.149(3) .
O6 C10 1.264(5) .
O5 C10 1.248(5) .
O4 C4 1.382(5) .
O4 C3 1.424(5) .
O1 C17 1.365(5) .
O1 C2 1.434(5) .
O3 C23 1.251(5) .
O2 C23 1.258(5) .
N2 C12 1.476(6) .
N2 C11 1.483(5) .
N2 H2 0.9800 .
N1 C14 1.481(5) .
N1 C16 1.484(6) .
N1 C13 1.491(6) .
N3 C14 1.461(6) .
N3 C11 1.470(6) 7_536
N3 C15 1.481(6) .
N4 C25 1.481(6) .
N4 C26 1.484(6) .
N4 C24 1.483(6) .
N6 C28 1.490(6) .
N6 C29 1.498(6) .
N6 H6N 0.9800 .
N5 C29 1.446(6) .
N5 C25 1.452(6) .
N5 C27 1.484(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C27 C26 1.554(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C28 C24 1.519(7) 5_575
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C24 C28 1.519(7) 5_575
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 C15 1.513(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C11 N3 1.470(6) 7_536
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.511(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C10 C7 1.507(6) .
C7 C8 1.391(6) .
C7 C6 1.395(6) .
C6 C5 1.366(6) .
C6 H6 0.9300 .
C5 C4 1.385(6) .
C5 H5 0.9300 .
C4 C9 1.386(6) .
C9 C8 1.383(6) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C3 C1 1.525(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C1 C3 1.525(5) 2
C1 C2 1.529(5) 2
C1 C2 1.529(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C17 C18 1.376(6) .
C17 C21 1.391(6) .
C21 C22 1.377(6) .
C21 H21 0.9300 .
C22 C20 1.392(7) .
C22 H22 0.9300 .
C20 C19 1.379(6) .
C20 C23 1.502(6) .
C19 C18 1.402(6) .
C19 H19 0.9300 .
C18 H18 0.9300 .
O1W H1W 0.8329 .
O1W H2W 0.8477 .
O6W H11W 0.8733 .
O6W H12W 0.8755 .
O8WA O8WB 1.62(2) .
O7W H14W 0.8500 .
O7W H13W 0.8453 .
O5W H9W 0.8567 .
O5W H10W 0.8512 .
O4W H8W 0.8679 .
O4W H7W 0.9057 .
O2W H3W 0.9081 .
O2W H4W 0.8536 .
O3W H5W 0.8713 .
O3W H6W 0.8524 .
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
C29 N5 C25 N4 -84.5(5) . .
C27 N5 C25 N4 40.7(4) . .
C26 N4 C25 N5 -48.1(4) . .
C24 N4 C25 N5 -170.8(4) . .
Ni1 N4 C25 N5 73.4(4) . .
C29 N5 C27 C26 107.7(5) . .
C25 N5 C27 C26 -17.7(5) . .
C25 N4 C26 C27 34.5(4) . .
C24 N4 C26 C27 157.7(4) . .
Ni1 N4 C26 C27 -82.8(4) . .
N5 C27 C26 N4 -10.9(5) . .
C25 N5 C29 N6 67.3(5) . .
C27 N5 C29 N6 -51.4(6) . .
C28 N6 C29 N5 -166.5(4) . .
Ni1 N6 C29 N5 -43.7(5) . .
C29 N6 C28 C24 173.8(4) . 5_575
Ni1 N6 C28 C24 44.7(4) . 5_575
C25 N4 C24 C28 -155.8(4) . 5_575
C26 N4 C24 C28 88.7(5) . 5_575
Ni1 N4 C24 C28 -37.0(4) . 5_575
C11 N3 C14 N1 -86.0(4) 7_536 .
C15 N3 C14 N1 40.7(4) . .
C16 N1 C14 N3 -48.7(4) . .
C13 N1 C14 N3 -171.4(4) . .
Ni2 N1 C14 N3 73.1(4) . .
C14 N1 C16 C15 37.3(4) . .
C13 N1 C16 C15 159.9(4) . .
Ni2 N1 C16 C15 -79.0(4) . .
C14 N3 C15 C16 -16.2(5) . .
C11 N3 C15 C16 110.6(4) 7_536 .
N1 C16 C15 N3 -13.6(5) . .
C12 N2 C11 N3 166.3(4) . 7_536
Ni2 N2 C11 N3 43.1(5) . 7_536
C11 N2 C12 C13 -175.1(4) . .
Ni2 N2 C12 C13 -45.8(4) . .
C14 N1 C13 C12 -156.0(4) . .
C16 N1 C13 C12 90.0(5) . .
Ni2 N1 C13 C12 -37.7(4) . .
N2 C12 C13 N1 58.3(5) . .
Ni2 O6 C10 O5 0.3(7) . .
Ni2 O6 C10 C7 -178.9(3) . .
O5 C10 C7 C8 13.0(6) . .
O6 C10 C7 C8 -167.7(4) . .
O5 C10 C7 C6 -168.7(4) . .
O6 C10 C7 C6 10.6(6) . .
C8 C7 C6 C5 -1.0(7) . .
C10 C7 C6 C5 -179.4(4) . .
C7 C6 C5 C4 1.5(7) . .
C3 O4 C4 C5 175.2(4) . .
C3 O4 C4 C9 -6.3(6) . .
C6 C5 C4 O4 177.9(4) . .
C6 C5 C4 C9 -0.6(7) . .
O4 C4 C9 C8 -179.2(4) . .
C5 C4 C9 C8 -0.8(7) . .
C4 C9 C8 C7 1.3(7) . .
C6 C7 C8 C9 -0.4(7) . .
C10 C7 C8 C9 178.0(4) . .
C4 O4 C3 C1 -174.7(3) . .
O4 C3 C1 C3 57.7(2) . 2
O4 C3 C1 C2 178.4(3) . 2
O4 C3 C1 C2 -61.7(4) . .
C17 O1 C2 C1 177.0(3) . .
C3 C1 C2 O1 -173.0(3) . .
C3 C1 C2 O1 66.5(4) 2 .
C2 C1 C2 O1 -53.9(2) 2 .
C2 O1 C17 C18 1.7(6) . .
C2 O1 C17 C21 -179.7(4) . .
O1 C17 C21 C22 -175.7(4) . .
C18 C17 C21 C22 3.0(7) . .
C17 C21 C22 C20 -1.2(7) . .
C21 C22 C20 C19 -1.7(7) . .
C21 C22 C20 C23 176.0(4) . .
C22 C20 C19 C18 3.0(7) . .
C23 C20 C19 C18 -174.7(4) . .
O1 C17 C18 C19 176.7(4) . .
C21 C17 C18 C19 -1.7(7) . .
C20 C19 C18 C17 -1.3(7) . .
Ni1 O2 C23 O3 -7.1(7) . .
Ni1 O2 C23 C20 174.5(3) . .
C19 C20 C23 O3 -1.3(7) . .
C22 C20 C23 O3 -178.9(4) . .
C19 C20 C23 O2 177.2(4) . .
C22 C20 C23 O2 -0.4(6) . .
