#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/14/7031481.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_7031481
loop_
_publ_author_name
'Qin, Ling'
'Wang, Zhong-Jie'
'Wang, Ting'
'Zheng, He-Gen'
'Chen, Jin-Xi'
_publ_section_title
;
 Coligand-directed synthesis of five Co(ii)/Ni(ii) coordination polymers
 with a neutral tetradentate ligand: syntheses, crystal structures, and
 properties.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12528
_journal_page_last               12535
_journal_paper_doi               10.1039/c4dt01535e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C80 H74 N8 Ni2 O15'
_chemical_formula_sum            'C80 H74 N8 Ni2 O15'
_chemical_formula_weight         1504.89
_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                86.517(2)
_cell_angle_beta                 87.155(2)
_cell_angle_gamma                78.985(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7106(19)
_cell_length_b                   12.991(2)
_cell_length_c                   13.191(2)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.491
_cell_measurement_theta_min      2.43
_cell_volume                     1796.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16304
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.8504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8124
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.6358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6878
_reflns_number_total             8124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01535e2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031479--7031483.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7031481
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
O1W O 0.7886(12) 0.9046(10) 0.5016(6) 0.200(6) Uani 0.50 1 d P
H1WD H 0.7961 0.9060 0.4371 0.240 Uiso 0.50 1 d PR
H1WA H 0.7393 0.8629 0.5222 0.300 Uiso 0.50 1 d PR
O2W O 0.7310(2) 0.71784(18) 0.3172(2) 0.0602(6) Uani 1 1 d .
H2WA H 0.7400 0.7307 0.3786 0.090 Uiso 1 1 d R
H2WC H 0.6995 0.7744 0.2844 0.090 Uiso 1 1 d R
C1 C 0.7186(2) 0.1755(2) 0.3382(2) 0.0337(5) Uani 1 1 d .
H1 H 0.7839 0.1666 0.2886 0.040 Uiso 1 1 calc R
C2 C 0.7143(2) 0.25324(19) 0.40481(19) 0.0309(5) Uani 1 1 d .
H2 H 0.7770 0.2941 0.4005 0.037 Uiso 1 1 calc R
C3 C 0.6163(2) 0.27108(17) 0.47887(17) 0.0244(4) Uani 1 1 d .
C4 C 0.5292(2) 0.2038(2) 0.48297(18) 0.0311(5) Uani 1 1 d .
H4 H 0.4630 0.2112 0.5319 0.037 Uiso 1 1 calc R
C5 C 0.5410(2) 0.12569(19) 0.41423(19) 0.0312(5) Uani 1 1 d .
H5 H 0.4824 0.0811 0.4191 0.037 Uiso 1 1 calc R
C6 C 0.6067(2) 0.35819(18) 0.54783(17) 0.0253(4) Uani 1 1 d .
C7 C 0.7128(2) 0.40191(19) 0.56405(18) 0.0291(5) Uani 1 1 d .
H7 H 0.7907 0.3747 0.5325 0.035 Uiso 1 1 calc R
C8 C 0.7040(2) 0.4857(2) 0.62676(19) 0.0310(5) Uani 1 1 d .
C9 C 0.5871(2) 0.5257(2) 0.67495(18) 0.0322(5) Uani 1 1 d .
H9 H 0.5795 0.5816 0.7171 0.039 Uiso 1 1 calc R
C10 C 0.4832(2) 0.48114(18) 0.65921(17) 0.0270(5) Uani 1 1 d .
C11 C 0.4904(2) 0.39918(18) 0.59670(17) 0.0266(5) Uani 1 1 d .
H11 H 0.4185 0.3712 0.5870 0.032 Uiso 1 1 calc R
C12 C 0.8169(3) 0.5345(2) 0.6377(2) 0.0369(6) Uani 1 1 d .
C13 C 0.9390(3) 0.4740(2) 0.6459(2) 0.0443(7) Uani 1 1 d .
H13 H 0.9511 0.4011 0.6469 0.053 Uiso 1 1 calc R
C14 C 1.0420(3) 0.5231(3) 0.6526(3) 0.0531(8) Uani 1 1 d .
H14 H 1.1225 0.4813 0.6577 0.064 Uiso 1 1 calc R
C15 C 0.9151(4) 0.6844(3) 0.6444(4) 0.0722(12) Uani 1 1 d .
H15 H 0.9058 0.7571 0.6436 0.087 Uiso 1 1 calc R
C16 C 0.8059(3) 0.6422(3) 0.6374(3) 0.0559(9) Uani 1 1 d .
H16 H 0.7266 0.6860 0.6326 0.067 Uiso 1 1 calc R
C17 C 0.3419(2) 0.51135(18) 0.80357(17) 0.0260(4) Uani 1 1 d .
C18 C 0.2423(2) 0.58333(18) 0.84529(18) 0.0278(5) Uani 1 1 d .
H18 H 0.1994 0.6387 0.8047 0.033 Uiso 1 1 calc R
C19 C 0.2069(2) 0.57243(18) 0.94735(18) 0.0283(5) Uani 1 1 d .
C20 C 0.2729(2) 0.48904(18) 1.00733(18) 0.0298(5) Uani 1 1 d .
H20 H 0.2513 0.4823 1.0763 0.036 Uiso 1 1 calc R
C21 C 0.3711(2) 0.41572(18) 0.96441(18) 0.0273(5) Uani 1 1 d .
C22 C 0.4054(2) 0.42756(18) 0.86200(18) 0.0274(5) Uani 1 1 d .
H22 H 0.4708 0.3793 0.8329 0.033 Uiso 1 1 calc R
C23 C 0.0966(2) 0.64659(19) 0.98929(19) 0.0305(5) Uani 1 1 d .
C24 C 0.0673(3) 0.7508(2) 0.9527(2) 0.0371(6) Uani 1 1 d .
H24 H 0.1202 0.7773 0.9040 0.045 Uiso 1 1 calc R
C25 C -0.0420(3) 0.8144(2) 0.9900(2) 0.0420(6) Uani 1 1 d .
H25 H -0.0604 0.8838 0.9647 0.050 Uiso 1 1 calc R
C26 C -0.0925(3) 0.6829(2) 1.0974(2) 0.0406(6) Uani 1 1 d .
H26 H -0.1461 0.6595 1.1475 0.049 Uiso 1 1 calc R
C27 C 0.0147(3) 0.6134(2) 1.0651(2) 0.0360(6) Uani 1 1 d .
H27 H 0.0321 0.5452 1.0935 0.043 Uiso 1 1 calc R
C28 C 0.4326(2) 0.32148(18) 1.02520(17) 0.0273(5) Uani 1 1 d .
C29 C 0.3694(2) 0.2785(2) 1.1069(2) 0.0360(6) Uani 1 1 d .
H29 H 0.2872 0.3105 1.1265 0.043 Uiso 1 1 calc R
C30 C 0.5549(2) 0.2686(2) 1.0004(2) 0.0350(5) Uani 1 1 d .
H30 H 0.6019 0.2944 0.9468 0.042 Uiso 1 1 calc R
C31 C 0.6063(2) 0.1781(2) 1.05492(19) 0.0355(6) Uani 1 1 d .
H31 H 0.6875 0.1434 1.0359 0.043 Uiso 1 1 calc R
C32 C 0.4285(2) 0.1882(2) 1.1590(2) 0.0357(6) Uani 1 1 d .
H32 H 0.3847 0.1616 1.2141 0.043 Uiso 1 1 calc R
C33 C -0.1237(2) -0.04085(19) 0.22548(19) 0.0287(5) Uani 1 1 d .
C34 C 0.0205(2) -0.06209(19) 0.2192(2) 0.0296(5) Uani 1 1 d .
H34 H 0.0466 -0.0555 0.1472 0.036 Uiso 1 1 calc R
C35 C 0.0853(2) -0.1698(2) 0.2596(2) 0.0367(6) Uani 1 1 d .
H35A H 0.0531 -0.2236 0.2266 0.044 Uiso 1 1 calc R
H35B H 0.0668 -0.1776 0.3321 0.044 Uiso 1 1 calc R
C36 C 0.0693(2) 0.0228(2) 0.2731(2) 0.0394(6) Uani 1 1 d .
H36A H 0.0281 0.0916 0.2469 0.047 Uiso 1 1 calc R
H36B H 0.0480 0.0170 0.3453 0.047 Uiso 1 1 calc R
C37 C 0.2135(2) 0.0114(2) 0.2568(2) 0.0381(6) Uani 1 1 d .
H37A H 0.2429 0.0620 0.2963 0.046 Uiso 1 1 calc R
H37B H 0.2333 0.0271 0.1856 0.046 Uiso 1 1 calc R
C38 C 0.2296(2) -0.18310(19) 0.2392(2) 0.0353(6) Uani 1 1 d .
H38A H 0.2705 -0.2518 0.2660 0.042 Uiso 1 1 calc R
H38B H 0.2477 -0.1796 0.1664 0.042 Uiso 1 1 calc R
C39 C 0.2845(2) -0.09903(19) 0.28755(19) 0.0288(5) Uani 1 1 d .
H39 H 0.2728 -0.1091 0.3614 0.035 Uiso 1 1 calc R
C40 C 0.4277(2) -0.10832(19) 0.26333(18) 0.0282(5) Uani 1 1 d .
N1 N 0.63363(19) 0.11135(16) 0.34056(15) 0.0270(4) Uani 1 1 d .
N2 N 0.54508(18) 0.13758(15) 1.13410(15) 0.0275(4) Uani 1 1 d .
N3 N 1.0319(3) 0.6274(3) 0.6520(3) 0.0656(9) Uani 1 1 d .
N4 N -0.1227(2) 0.78258(19) 1.05990(19) 0.0421(5) Uani 1 1 d .
Ni1 Ni 0.63918(2) 0.01149(2) 0.22168(2) 0.02349(12) Uani 1 1 d .
O1 O 0.36425(16) 0.52562(14) 0.70036(12) 0.0313(4) Uani 1 1 d .
O2 O -0.18089(15) 0.03288(13) 0.16828(14) 0.0310(4) Uani 1 1 d .
O3 O -0.18628(16) -0.09099(14) 0.28697(14) 0.0343(4) Uani 1 1 d .
O4 O 0.47591(16) -0.03031(13) 0.28048(13) 0.0300(4) Uani 1 1 d .
O5 O 0.48829(17) -0.19172(15) 0.22778(18) 0.0439(5) Uani 1 1 d .
O6 O 0.64519(18) -0.09000(15) 0.10682(15) 0.0352(4) Uani 1 1 d D
H1W H 0.596(4) -0.130(3) 0.133(4) 0.12(2) Uiso 1 1 d D
H2W H 0.7121(18) -0.1363(19) 0.099(3) 0.050(10) Uiso 1 1 d 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'
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'
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
H1WD O1W H1WA 109.5 . .
H2WA O2W H2WC 109.5 . .
N1 C1 C2 123.8(2) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 120.1(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 116.4(2) . .
C4 C3 C6 122.8(2) . .
C2 C3 C6 120.8(2) . .
C5 C4 C3 120.1(2) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 123.0(2) . .
N1 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C7 C6 C11 118.9(2) . .
C7 C6 C3 120.6(2) . .
C11 C6 C3 120.5(2) . .
C8 C7 C6 121.1(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 119.3(2) . .
C7 C8 C12 119.7(2) . .
C9 C8 C12 120.9(2) . .
C10 C9 C8 119.1(2) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C11 C10 C9 122.1(2) . .
C11 C10 O1 118.1(2) . .
C9 C10 O1 119.5(2) . .
C10 C11 C6 119.5(2) . .
C10 C11 H11 120.2 . .
C6 C11 H11 120.2 . .
C16 C12 C13 117.1(3) . .
C16 C12 C8 121.2(3) . .
C13 C12 C8 121.7(2) . .
C14 C13 C12 119.7(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
N3 C14 C13 123.5(3) . .
N3 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
N3 C15 C16 124.3(3) . .
N3 C15 H15 117.9 . .
C16 C15 H15 117.9 . .
C12 C16 C15 119.1(3) . .
C12 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
O1 C17 C22 123.5(2) . .
O1 C17 C18 115.3(2) . .
C22 C17 C18 121.0(2) . .
C19 C18 C17 119.9(2) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 119.2(2) . .
C18 C19 C23 119.2(2) . .
C20 C19 C23 121.5(2) . .
C21 C20 C19 120.5(2) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 119.6(2) . .
C22 C21 C28 119.6(2) . .
C20 C21 C28 120.7(2) . .
C17 C22 C21 119.7(2) . .
C17 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C27 117.2(2) . .
C24 C23 C19 121.6(2) . .
C27 C23 C19 121.1(2) . .
C25 C24 C23 118.9(3) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
N4 C25 C24 124.3(3) . .
N4 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
N4 C26 C27 123.2(3) . .
N4 C26 H26 118.4 . .
C27 C26 H26 118.4 . .
C26 C27 C23 119.5(3) . .
C26 C27 H27 120.2 . .
C23 C27 H27 120.2 . .
C29 C28 C30 116.4(2) . .
C29 C28 C21 121.9(2) . .
C30 C28 C21 121.6(2) . .
C32 C29 C28 120.1(2) . .
C32 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C28 120.0(2) . .
C31 C30 H30 120.0 . .
C28 C30 H30 120.0 . .
N2 C31 C30 123.2(2) . .
N2 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
N2 C32 C29 123.1(2) . .
N2 C32 H32 118.4 . .
C29 C32 H32 118.4 . .
O3 C33 O2 120.0(2) . .
O3 C33 C34 122.6(2) . .
O2 C33 C34 117.4(2) . .
O3 C33 Ni1 63.91(12) . 1_455
O2 C33 Ni1 56.09(11) . 1_455
C34 C33 Ni1 173.48(18) . 1_455
C35 C34 C33 115.8(2) . .
C35 C34 C36 109.6(2) . .
C33 C34 C36 109.5(2) . .
C35 C34 H34 107.2 . .
C33 C34 H34 107.2 . .
C36 C34 H34 107.2 . .
C34 C35 C38 109.7(2) . .
C34 C35 H35A 109.7 . .
C38 C35 H35A 109.7 . .
C34 C35 H35B 109.7 . .
C38 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
C37 C36 C34 110.7(2) . .
C37 C36 H36A 109.5 . .
C34 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C36 C37 C39 112.5(2) . .
C36 C37 H37A 109.1 . .
C39 C37 H37A 109.1 . .
C36 C37 H37B 109.1 . .
C39 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
C39 C38 C35 111.9(2) . .
C39 C38 H38A 109.2 . .
C35 C38 H38A 109.2 . .
C39 C38 H38B 109.2 . .
C35 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C38 C39 C37 111.5(2) . .
C38 C39 C40 112.3(2) . .
C37 C39 C40 110.3(2) . .
C38 C39 H39 107.5 . .
C37 C39 H39 107.5 . .
C40 C39 H39 107.5 . .
O5 C40 O4 124.7(2) . .
O5 C40 C39 118.6(2) . .
O4 C40 C39 116.8(2) . .
C1 N1 C5 116.5(2) . .
C1 N1 Ni1 118.60(16) . .
C5 N1 Ni1 124.43(16) . .
C32 N2 C31 117.2(2) . .
C32 N2 Ni1 122.51(17) . 1_556
C31 N2 Ni1 119.95(16) . 1_556
C15 N3 C14 116.4(3) . .
C25 N4 C26 116.8(2) . .
O4 Ni1 O6 90.22(7) . .
O4 Ni1 N2 93.94(8) . 1_554
O6 Ni1 N2 92.51(8) . 1_554
O4 Ni1 O2 171.84(7) . 1_655
O6 Ni1 O2 86.97(7) . 1_655
N2 Ni1 O2 93.84(7) 1_554 1_655
O4 Ni1 N1 89.19(7) . .
O6 Ni1 N1 178.66(8) . .
N2 Ni1 N1 88.74(8) 1_554 .
O2 Ni1 N1 93.45(7) 1_655 .
O4 Ni1 O3 112.07(7) . 1_655
O6 Ni1 O3 90.01(7) . 1_655
N2 Ni1 O3 153.87(7) 1_554 1_655
O2 Ni1 O3 60.31(7) 1_655 1_655
N1 Ni1 O3 89.09(7) . 1_655
O4 Ni1 C33 142.02(8) . 1_655
O6 Ni1 C33 87.74(7) . 1_655
N2 Ni1 C33 124.04(8) 1_554 1_655
O2 Ni1 C33 30.24(7) 1_655 1_655
N1 Ni1 C33 91.98(8) . 1_655
O3 Ni1 C33 30.07(7) 1_655 1_655
C17 O1 C10 118.11(18) . .
C33 O2 Ni1 93.67(14) . 1_455
C33 O3 Ni1 86.02(14) . 1_455
C40 O4 Ni1 129.54(16) . .
Ni1 O6 H1W 100(4) . .
Ni1 O6 H2W 118(2) . .
H1W O6 H2W 99(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WD 0.8501 .
O1W H1WA 0.8499 .
O2W H2WA 0.8500 .
O2W H2WC 0.8501 .
C1 N1 1.344(3) .
C1 C2 1.371(3) .
C1 H1 0.9300 .
C2 C3 1.394(3) .
C2 H2 0.9300 .
C3 C4 1.393(3) .
C3 C6 1.480(3) .
C4 C5 1.385(3) .
C4 H4 0.9300 .
C5 N1 1.348(3) .
C5 H5 0.9300 .
C6 C7 1.395(3) .
C6 C11 1.400(3) .
C7 C8 1.393(3) .
C7 H7 0.9300 .
C8 C9 1.398(3) .
C8 C12 1.485(3) .
C9 C10 1.378(3) .
C9 H9 0.9300 .
C10 C11 1.374(3) .
C10 O1 1.393(3) .
C11 H11 0.9300 .
C12 C16 1.381(4) .
C12 C13 1.397(4) .
C13 C14 1.385(4) .
C13 H13 0.9300 .
C14 N3 1.339(5) .
C14 H14 0.9300 .
C15 N3 1.331(5) .
C15 C16 1.392(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O1 1.378(3) .
C17 C22 1.381(3) .
C17 C18 1.393(3) .
C18 C19 1.386(3) .
C18 H18 0.9300 .
C19 C20 1.399(3) .
C19 C23 1.482(3) .
C20 C21 1.399(3) .
C20 H20 0.9300 .
C21 C22 1.390(3) .
C21 C28 1.484(3) .
C22 H22 0.9300 .
C23 C24 1.392(3) .
C23 C27 1.400(4) .
C24 C25 1.385(4) .
C24 H24 0.9300 .
C25 N4 1.333(4) .
C25 H25 0.9300 .
C26 N4 1.343(4) .
C26 C27 1.384(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.389(4) .
C28 C30 1.391(3) .
C29 C32 1.382(4) .
C29 H29 0.9300 .
C30 C31 1.376(4) .
C30 H30 0.9300 .
C31 N2 1.340(3) .
C31 H31 0.9300 .
C32 N2 1.331(3) .
C32 H32 0.9300 .
C33 O3 1.257(3) .
C33 O2 1.263(3) .
C33 C34 1.515(3) .
C33 Ni1 2.503(2) 1_455
C34 C35 1.516(3) .
C34 C36 1.532(3) .
C34 H34 0.9800 .
C35 C38 1.534(3) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.528(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C39 1.531(3) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.521(3) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.535(3) .
C39 H39 0.9800 .
C40 O5 1.256(3) .
C40 O4 1.258(3) .
N1 Ni1 2.087(2) .
N2 Ni1 2.0709(19) 1_556
Ni1 O4 2.0327(17) .
Ni1 O6 2.0586(18) .
Ni1 N2 2.0709(19) 1_554
Ni1 O2 2.0816(17) 1_655
Ni1 O3 2.2535(18) 1_655
Ni1 C33 2.503(2) 1_655
O2 Ni1 2.0816(17) 1_455
O3 Ni1 2.2535(18) 1_455
O6 H1W 0.8500(10) .
O6 H2W 0.8500(10) .
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
O1W H1WD O3 0.85 1.98 2.829(8) 179.9 1_665
O2W H2WC O3 0.85 2.32 2.792(3) 115.4 1_665
O2W H2WC O5 0.85 2.37 2.916(3) 122.4 1_565
O6 H2W N4 0.8500(10) 1.941(8) 2.776(3) 167(3) 1_644
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
N1 C1 C2 C3 -1.6(4) . .
C1 C2 C3 C4 2.6(4) . .
C1 C2 C3 C6 -176.8(2) . .
C2 C3 C4 C5 -1.4(4) . .
C6 C3 C4 C5 178.0(2) . .
C3 C4 C5 N1 -0.9(4) . .
C4 C3 C6 C7 159.6(2) . .
C2 C3 C6 C7 -21.1(3) . .
C4 C3 C6 C11 -21.4(3) . .
C2 C3 C6 C11 158.0(2) . .
C11 C6 C7 C8 -0.7(4) . .
C3 C6 C7 C8 178.3(2) . .
C6 C7 C8 C9 0.7(4) . .
C6 C7 C8 C12 -176.5(2) . .
C7 C8 C9 C10 0.0(4) . .
C12 C8 C9 C10 177.1(2) . .
C8 C9 C10 C11 -0.7(4) . .
C8 C9 C10 O1 -174.9(2) . .
C9 C10 C11 C6 0.7(4) . .
O1 C10 C11 C6 175.0(2) . .
C7 C6 C11 C10 0.0(3) . .
C3 C6 C11 C10 -179.0(2) . .
C7 C8 C12 C16 137.4(3) . .
C9 C8 C12 C16 -39.7(4) . .
C7 C8 C12 C13 -40.8(4) . .
C9 C8 C12 C13 142.1(3) . .
C16 C12 C13 C14 -0.4(5) . .
C8 C12 C13 C14 177.8(3) . .
C12 C13 C14 N3 0.3(6) . .
C13 C12 C16 C15 0.5(5) . .
C8 C12 C16 C15 -177.8(3) . .
N3 C15 C16 C12 -0.4(7) . .
O1 C17 C18 C19 176.2(2) . .
C22 C17 C18 C19 1.1(4) . .
C17 C18 C19 C20 0.4(4) . .
C17 C18 C19 C23 -177.0(2) . .
C18 C19 C20 C21 -1.8(4) . .
C23 C19 C20 C21 175.5(2) . .
C19 C20 C21 C22 1.8(4) . .
C19 C20 C21 C28 -173.9(2) . .
O1 C17 C22 C21 -175.8(2) . .
C18 C17 C22 C21 -1.1(4) . .
C20 C21 C22 C17 -0.3(4) . .
C28 C21 C22 C17 175.4(2) . .
C18 C19 C23 C24 -33.0(4) . .
C20 C19 C23 C24 149.8(3) . .
C18 C19 C23 C27 144.6(3) . .
C20 C19 C23 C27 -32.6(4) . .
C27 C23 C24 C25 -2.1(4) . .
C19 C23 C24 C25 175.6(3) . .
C23 C24 C25 N4 0.1(5) . .
N4 C26 C27 C23 -0.4(4) . .
C24 C23 C27 C26 2.3(4) . .
C19 C23 C27 C26 -175.4(2) . .
C22 C21 C28 C29 -149.3(3) . .
C20 C21 C28 C29 26.4(4) . .
C22 C21 C28 C30 27.7(4) . .
C20 C21 C28 C30 -156.6(3) . .
C30 C28 C29 C32 0.3(4) . .
C21 C28 C29 C32 177.4(2) . .
C29 C28 C30 C31 0.8(4) . .
C21 C28 C30 C31 -176.3(2) . .
C28 C30 C31 N2 -1.4(4) . .
C28 C29 C32 N2 -1.0(4) . .
O3 C33 C34 C35 22.2(4) . .
O2 C33 C34 C35 -160.2(2) . .
Ni1 C33 C34 C35 -163.7(14) 1_455 .
O3 C33 C34 C36 -102.4(3) . .
O2 C33 C34 C36 75.2(3) . .
Ni1 C33 C34 C36 71.7(16) 1_455 .
C33 C34 C35 C38 174.8(2) . .
C36 C34 C35 C38 -60.6(3) . .
C35 C34 C36 C37 58.9(3) . .
C33 C34 C36 C37 -173.0(2) . .
C34 C36 C37 C39 -54.0(3) . .
C34 C35 C38 C39 58.2(3) . .
C35 C38 C39 C37 -52.8(3) . .
C35 C38 C39 C40 -177.2(2) . .
C36 C37 C39 C38 50.8(3) . .
C36 C37 C39 C40 176.4(2) . .
C38 C39 C40 O5 -14.8(3) . .
C37 C39 C40 O5 -139.9(3) . .
C38 C39 C40 O4 164.9(2) . .
C37 C39 C40 O4 39.7(3) . .
C2 C1 N1 C5 -0.7(4) . .
C2 C1 N1 Ni1 171.6(2) . .
C4 C5 N1 C1 2.0(4) . .
C4 C5 N1 Ni1 -169.85(19) . .
C29 C32 N2 C31 0.5(4) . .
C29 C32 N2 Ni1 173.6(2) . 1_556
C30 C31 N2 C32 0.7(4) . .
C30 C31 N2 Ni1 -172.6(2) . 1_556
C16 C15 N3 C14 0.2(7) . .
C13 C14 N3 C15 -0.1(6) . .
C24 C25 N4 C26 1.8(4) . .
C27 C26 N4 C25 -1.6(4) . .
C1 N1 Ni1 O4 -172.95(19) . .
C5 N1 Ni1 O4 -1.3(2) . .
C1 N1 Ni1 O6 123(3) . .
C5 N1 Ni1 O6 -65(3) . .
C1 N1 Ni1 N2 -79.0(2) . 1_554
C5 N1 Ni1 N2 92.7(2) . 1_554
C1 N1 Ni1 O2 14.78(19) . 1_655
C5 N1 Ni1 O2 -173.6(2) . 1_655
C1 N1 Ni1 O3 74.96(19) . 1_655
C5 N1 Ni1 O3 -113.4(2) . 1_655
C1 N1 Ni1 C33 45.0(2) . 1_655
C5 N1 Ni1 C33 -143.3(2) . 1_655
C22 C17 O1 C10 -25.4(3) . .
C18 C17 O1 C10 159.6(2) . .
C11 C10 O1 C17 111.5(2) . .
C9 C10 O1 C17 -74.0(3) . .
O3 C33 O2 Ni1 -1.9(2) . 1_455
C34 C33 O2 Ni1 -179.52(18) . 1_455
O2 C33 O3 Ni1 1.7(2) . 1_455
C34 C33 O3 Ni1 179.2(2) . 1_455
O5 C40 O4 Ni1 21.2(4) . .
C39 C40 O4 Ni1 -158.46(16) . .
O6 Ni1 O4 C40 16.1(2) . .
N2 Ni1 O4 C40 108.7(2) 1_554 .
O2 Ni1 O4 C40 -53.7(6) 1_655 .
N1 Ni1 O4 C40 -162.7(2) . .
O3 Ni1 O4 C40 -74.0(2) 1_655 .
C33 Ni1 O4 C40 -70.5(2) 1_655 .
