#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:38:32 +0200 (dom 07 de ago de 2016) $
#$Revision: 185297 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224563.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_7224563
loop_
_publ_author_name
'Li, Quan-Quan'
'Zhang, Wen-Qian'
'Ren, Chun-Yan'
'Fan, Yan-Ping'
'Li, Jian-Li'
'Liu, Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Reaction-determined assemblies of 0D to 3D complexes: structural
 diversities and luminescence properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3358
_journal_paper_doi               10.1039/C6CE00273K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H24 N6 Ni2 O14'
_chemical_formula_weight         930.07
_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
_audit_update_record
;
2015-12-25 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                106.174(2)
_cell_angle_beta                 93.467(2)
_cell_angle_gamma                108.962(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7979(14)
_cell_length_b                   12.9930(18)
_cell_length_c                   16.450(2)
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.55
_cell_volume                     1875.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9439
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.8369
_exptl_absorpt_correction_T_min  0.8120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                5128
_reflns_number_total             6537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00273k2.cif
_cod_data_source_block           9
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224556--7224565.cif.
;
_cod_original_cell_volume        1875.6(5)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7224563
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
C1 C 0.8603(8) 0.9385(7) 0.6538(5) 0.0201(16) Uani 1 1 d .
C2 C 0.9246(8) 1.0139(6) 0.7445(5) 0.0182(16) Uani 1 1 d .
C3 C 1.0536(8) 1.0064(7) 0.7824(5) 0.0194(16) Uani 1 1 d .
H3 H 1.0911 0.9525 0.7525 0.023 Uiso 1 1 calc R
C4 C 1.1236(8) 1.0792(7) 0.8637(5) 0.0205(16) Uani 1 1 d .
C5 C 1.0675(8) 1.1581(7) 0.9101(5) 0.0206(16) Uani 1 1 d .
H5 H 1.1155 1.2073 0.9644 0.025 Uiso 1 1 calc R
C6 C 0.9392(8) 1.1627(6) 0.8745(5) 0.0188(16) Uani 1 1 d .
C7 C 0.8614(8) 1.0907(6) 0.7915(5) 0.0171(15) Uani 1 1 d .
C8 C 0.7195(8) 1.0894(6) 0.7548(5) 0.0175(15) Uani 1 1 d .
C9 C 0.7070(8) 1.1621(7) 0.7068(5) 0.0221(17) Uani 1 1 d .
C10 C 0.5744(9) 1.1548(7) 0.6680(5) 0.0256(18) Uani 1 1 d .
H10 H 0.5707 1.2033 0.6364 0.031 Uiso 1 1 calc R
C11 C 0.4459(9) 1.0748(7) 0.6762(5) 0.0232(17) Uani 1 1 d .
C12 C 0.4536(8) 1.0046(7) 0.7225(5) 0.0219(17) Uani 1 1 d .
H12 H 0.3674 0.9497 0.7263 0.026 Uiso 1 1 calc R
C13 C 0.5852(9) 1.0117(6) 0.7644(5) 0.0191(16) Uani 1 1 d .
C14 C 0.5816(9) 0.9375(7) 0.8194(5) 0.0201(16) Uani 1 1 d .
C15 C 0.7422(8) 0.9302(7) 1.0954(5) 0.0206(17) Uani 1 1 d .
C16 C 0.7001(9) 0.9376(8) 0.3733(5) 0.0284(19) Uani 1 1 d .
C17 C 0.8265(13) 0.6103(9) 0.3901(7) 0.045(3) Uani 1 1 d .
H17 H 0.9250 0.6557 0.3993 0.054 Uiso 1 1 calc R
C18 C 0.7809(16) 0.4956(10) 0.3346(8) 0.060(3) Uani 1 1 d .
H18 H 0.8477 0.4674 0.3073 0.072 Uiso 1 1 calc R
C19 C 0.6391(17) 0.4283(9) 0.3224(8) 0.065(4) Uani 1 1 d U
H19 H 0.6074 0.3530 0.2862 0.078 Uiso 1 1 calc R
C20 C 0.5400(15) 0.4708(10) 0.3635(7) 0.055(3) Uani 1 1 d .
C21 C 0.5948(12) 0.5868(8) 0.4167(6) 0.043(3) Uani 1 1 d .
C22 C 0.4990(10) 0.6394(8) 0.4596(6) 0.033(2) Uani 1 1 d .
C23 C 0.3485(12) 0.5757(11) 0.4515(7) 0.051(3) Uani 1 1 d .
C24 C 0.2943(15) 0.4579(12) 0.3985(9) 0.066(4) Uani 1 1 d .
H24 H 0.1961 0.4140 0.3937 0.080 Uiso 1 1 calc R
C25 C 0.3779(16) 0.4110(10) 0.3572(8) 0.066(4) Uani 1 1 d U
H25 H 0.3355 0.3355 0.3213 0.079 Uiso 1 1 calc R
C26 C 0.2613(13) 0.6307(14) 0.4948(9) 0.064(4) Uani 1 1 d .
H26 H 0.1620 0.5912 0.4910 0.077 Uiso 1 1 calc R
C27 C 0.3233(14) 0.7426(15) 0.5426(9) 0.069(4) Uani 1 1 d .
H27 H 0.2662 0.7809 0.5712 0.082 Uiso 1 1 calc R
C28 C 0.4703(13) 0.7996(12) 0.5489(7) 0.054(3) Uani 1 1 d .
H28 H 0.5104 0.8764 0.5822 0.065 Uiso 1 1 calc R
C29 C 0.8448(11) 0.8024(9) 0.8580(7) 0.043(2) Uani 1 1 d .
H29 H 0.8737 0.8802 0.8642 0.051 Uiso 1 1 calc R
C30 C 0.9427(12) 0.7463(11) 0.8355(8) 0.051(3) Uani 1 1 d .
H30 H 1.0342 0.7858 0.8252 0.061 Uiso 1 1 calc R
C31 C 0.9029(14) 0.6313(12) 0.8285(8) 0.060(3) Uani 1 1 d .
H31 H 0.9673 0.5928 0.8133 0.072 Uiso 1 1 calc R
C32 C 0.7672(13) 0.5746(9) 0.8444(7) 0.048(3) Uani 1 1 d .
C33 C 0.6704(10) 0.6360(8) 0.8659(6) 0.031(2) Uani 1 1 d .
C34 C 0.5304(12) 0.5817(7) 0.8801(6) 0.036(2) Uani 1 1 d .
C35 C 0.4821(15) 0.4640(10) 0.8717(10) 0.064(4) Uani 1 1 d .
C36 C 0.5782(19) 0.4047(11) 0.8543(12) 0.086(5) Uani 1 1 d .
H36 H 0.5498 0.3287 0.8534 0.104 Uiso 1 1 calc R
C37 C 0.7085(19) 0.4561(11) 0.8393(10) 0.077(4) Uani 1 1 d .
H37 H 0.7673 0.4126 0.8243 0.092 Uiso 1 1 calc R
C38 C 0.3405(19) 0.4172(12) 0.8894(13) 0.099(6) Uani 1 1 d U
H38 H 0.3048 0.3412 0.8885 0.119 Uiso 1 1 calc R
C39 C 0.2553(18) 0.4823(11) 0.9080(11) 0.089(5) Uani 1 1 d .
H39 H 0.1588 0.4488 0.9144 0.107 Uiso 1 1 calc R
C40 C 0.3134(12) 0.6013(9) 0.9177(7) 0.047(3) Uani 1 1 d .
H40 H 0.2583 0.6474 0.9350 0.056 Uiso 1 1 calc R
N1 N 0.8828(8) 1.2489(7) 0.9243(5) 0.0313(17) Uani 1 1 d .
N2 N 0.8386(9) 1.2496(7) 0.6980(5) 0.039(2) Uani 1 1 d .
N3 N 0.7372(8) 0.6556(6) 0.4290(5) 0.0305(17) Uani 1 1 d .
N4 N 0.5579(8) 0.7504(7) 0.5097(5) 0.0333(17) Uani 1 1 d .
N5 N 0.7110(8) 0.7482(6) 0.8709(5) 0.0281(16) Uani 1 1 d .
N6 N 0.4461(8) 0.6450(6) 0.9018(4) 0.0258(15) Uani 1 1 d .
Ni1 Ni 0.77690(11) 0.82316(9) 0.50030(7) 0.0232(3) Uani 1 1 d .
Ni2 Ni 0.55796(11) 0.81849(8) 0.91627(6) 0.0199(3) Uani 1 1 d .
O1 O 0.8207(6) 0.9822(5) 0.6010(3) 0.0262(13) Uani 1 1 d .
O2 O 0.8555(7) 0.8368(5) 0.6312(4) 0.0285(13) Uani 1 1 d .
O3 O 0.6622(6) 0.8433(5) 1.0360(4) 0.0316(14) Uani 1 1 d .
O4 O 0.7240(7) 1.0247(6) 1.1222(4) 0.0370(16) Uani 1 1 d .
O5 O 0.9665(10) 1.3234(8) 0.9863(5) 0.078(3) Uani 1 1 d .
O6 O 0.7636(8) 1.2447(7) 0.9044(5) 0.056(2) Uani 1 1 d .
O7 O 0.9516(9) 1.2727(10) 0.7375(8) 0.100(4) Uani 1 1 d .
O8 O 0.8272(10) 1.2979(12) 0.6476(9) 0.127(6) Uani 1 1 d .
O9 O 0.6991(7) 0.8545(6) 0.3959(4) 0.0325(15) Uani 1 1 d U
O10 O 0.8011(7) 1.0300(6) 0.3859(5) 0.0443(18) Uani 1 1 d .
O11 O 0.6614(6) 0.9778(5) 0.8930(3) 0.0245(12) Uani 1 1 d .
O12 O 0.4936(6) 0.8355(5) 0.7941(4) 0.0269(13) Uani 1 1 d .
O1W O 0.9885(6) 0.8687(5) 0.4789(4) 0.0310(14) Uani 1 1 d .
O2W O 0.3898(6) 0.8641(5) 0.9584(4) 0.0303(14) Uani 1 1 d .
H1WA H 1.0468 0.9124 0.4553 0.046 Uiso 1 1 d R
H1WB H 1.0583 0.9010 0.5226 0.046 Uiso 1 1 d R
H2WA H 0.3534 0.8996 0.9324 0.046 Uiso 1 1 d R
H2WB H 0.3750 0.9101 1.0020 0.046 Uiso 1 1 d R
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_3
O2 C1 O1 121.9(7) .
O2 C1 C2 119.4(7) .
O1 C1 C2 118.5(7) .
O2 C1 Ni1 61.7(4) .
O1 C1 Ni1 60.2(4) .
C2 C1 Ni1 174.5(6) .
C3 C2 C7 120.3(7) .
C3 C2 C1 117.5(7) .
C7 C2 C1 122.2(7) .
C4 C3 C2 120.2(7) .
C4 C3 H3 119.9 .
C2 C3 H3 119.9 .
C5 C4 C3 120.8(7) .
C5 C4 C15 118.9(7) 2_777
C3 C4 C15 120.2(7) 2_777
C6 C5 C4 119.1(7) .
C6 C5 H5 120.5 .
C4 C5 H5 120.5 .
C5 C6 C7 123.2(7) .
C5 C6 N1 118.2(7) .
C7 C6 N1 118.6(7) .
C2 C7 C6 116.3(7) .
C2 C7 C8 119.8(6) .
C6 C7 C8 123.8(7) .
C9 C8 C13 115.8(7) .
C9 C8 C7 123.1(7) .
C13 C8 C7 121.1(7) .
C10 C9 C8 122.6(7) .
C10 C9 N2 117.7(7) .
C8 C9 N2 119.8(7) .
C9 C10 C11 119.8(8) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C12 C11 C10 119.2(7) .
C12 C11 C16 121.9(8) 2_676
C10 C11 C16 118.8(7) 2_676
C11 C12 C13 122.4(7) .
C11 C12 H12 118.8 .
C13 C12 H12 118.8 .
C12 C13 C8 120.0(7) .
C12 C13 C14 118.5(7) .
C8 C13 C14 121.5(7) .
O12 C14 O11 120.0(7) .
O12 C14 C13 119.3(7) .
O11 C14 C13 120.7(7) .
O12 C14 Ni2 60.5(4) .
O11 C14 Ni2 59.6(4) .
C13 C14 Ni2 175.0(6) .
O3 C15 O4 127.0(7) .
O3 C15 C4 115.6(7) 2_777
O4 C15 C4 117.3(7) 2_777
O9 C16 O10 129.1(8) .
O9 C16 C11 115.4(8) 2_676
O10 C16 C11 115.5(8) 2_676
N3 C17 C18 123.5(11) .
N3 C17 H17 118.3 .
C18 C17 H17 118.3 .
C19 C18 C17 118.7(12) .
C19 C18 H18 120.6 .
C17 C18 H18 120.6 .
C18 C19 C20 120.4(10) .
C18 C19 H19 119.8 .
C20 C19 H19 119.8 .
C19 C20 C21 117.0(11) .
C19 C20 C25 128.6(11) .
C21 C20 C25 114.4(12) .
N3 C21 C20 123.1(11) .
N3 C21 C22 116.0(8) .
C20 C21 C22 120.9(10) .
N4 C22 C23 121.0(10) .
N4 C22 C21 118.1(8) .
C23 C22 C21 120.9(9) .
C26 C23 C22 118.3(11) .
C26 C23 C24 123.7(12) .
C22 C23 C24 117.9(12) .
C25 C24 C23 121.8(12) .
C25 C24 H24 119.1 .
C23 C24 H24 119.1 .
C24 C25 C20 124.1(11) .
C24 C25 H25 118.0 .
C20 C25 H25 118.0 .
C27 C26 C23 119.0(11) .
C27 C26 H26 120.5 .
C23 C26 H26 120.5 .
C26 C27 C28 120.1(13) .
C26 C27 H27 120.0 .
C28 C27 H27 120.0 .
N4 C28 C27 123.1(13) .
N4 C28 H28 118.4 .
C27 C28 H28 118.4 .
N5 C29 C30 122.1(10) .
N5 C29 H29 119.0 .
C30 C29 H29 119.0 .
C31 C30 C29 119.6(10) .
C31 C30 H30 120.2 .
C29 C30 H30 120.2 .
C32 C31 C30 119.3(10) .
C32 C31 H31 120.4 .
C30 C31 H31 120.4 .
C31 C32 C33 118.7(10) .
C31 C32 C37 126.4(11) .
C33 C32 C37 114.9(11) .
N5 C33 C34 118.2(8) .
N5 C33 C32 120.9(9) .
C34 C33 C32 120.9(9) .
N6 C34 C33 117.8(8) .
N6 C34 C35 122.4(10) .
C33 C34 C35 119.8(10) .
C36 C35 C38 124.4(12) .
C36 C35 C34 119.6(12) .
C38 C35 C34 115.8(12) .
C37 C36 C35 119.9(12) .
C37 C36 H36 120.1 .
C35 C36 H36 120.1 .
C36 C37 C32 124.8(12) .
C36 C37 H37 117.6 .
C32 C37 H37 117.6 .
C39 C38 C35 120.6(12) .
C39 C38 H38 119.7 .
C35 C38 H38 119.7 .
C38 C39 C40 120.2(13) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
N6 C40 C39 118.9(12) .
N6 C40 H40 120.6 .
C39 C40 H40 120.6 .
O6 N1 O5 122.6(8) .
O6 N1 C6 121.1(7) .
O5 N1 C6 116.3(7) .
O7 N2 O8 119.4(9) .
O7 N2 C9 122.5(8) .
O8 N2 C9 118.1(8) .
C17 N3 C21 117.3(8) .
C17 N3 Ni1 129.2(7) .
C21 N3 Ni1 113.4(7) .
C28 N4 C22 118.5(9) .
C28 N4 Ni1 129.6(8) .
C22 N4 Ni1 111.5(6) .
C29 N5 C33 119.4(8) .
C29 N5 Ni2 127.9(7) .
C33 N5 Ni2 112.0(6) .
C40 N6 C34 122.0(8) .
C40 N6 Ni2 125.8(7) .
C34 N6 Ni2 112.0(6) .
O9 Ni1 O1W 94.7(3) .
O9 Ni1 N3 90.9(3) .
O1W Ni1 N3 90.3(3) .
O9 Ni1 N4 85.2(3) .
O1W Ni1 N4 170.8(3) .
N3 Ni1 N4 80.5(3) .
O9 Ni1 O1 102.6(2) .
O1W Ni1 O1 92.8(2) .
N3 Ni1 O1 165.9(3) .
N4 Ni1 O1 96.3(3) .
O9 Ni1 O2 163.5(2) .
O1W Ni1 O2 88.9(2) .
N3 Ni1 O2 105.2(3) .
N4 Ni1 O2 93.8(3) .
O1 Ni1 O2 61.1(2) .
O9 Ni1 C1 133.3(3) .
O1W Ni1 C1 90.5(2) .
N3 Ni1 C1 135.5(3) .
N4 Ni1 C1 96.3(3) .
O1 Ni1 C1 30.8(2) .
O2 Ni1 C1 30.3(2) .
O2W Ni2 O3 95.3(3) .
O2W Ni2 N5 171.9(3) .
O3 Ni2 N5 85.3(3) .
O2W Ni2 N6 92.6(3) .
O3 Ni2 N6 90.6(3) .
N5 Ni2 N6 79.3(3) .
O2W Ni2 O11 92.9(2) .
O3 Ni2 O11 103.7(2) .
N5 Ni2 O11 94.9(3) .
N6 Ni2 O11 164.1(2) .
O2W Ni2 O12 88.3(2) .
O3 Ni2 O12 164.7(2) .
N5 Ni2 O12 93.3(3) .
N6 Ni2 O12 104.1(2) .
O11 Ni2 O12 61.2(2) .
O2W Ni2 C14 89.9(3) .
O3 Ni2 C14 134.5(3) .
N5 Ni2 C14 95.5(3) .
N6 Ni2 C14 134.3(3) .
O11 Ni2 C14 30.8(2) .
O12 Ni2 C14 30.4(2) .
C1 O1 Ni1 89.0(5) .
C1 O2 Ni1 88.0(5) .
C15 O3 Ni2 133.6(5) .
C16 O9 Ni1 138.6(6) .
C14 O11 Ni2 89.6(5) .
C14 O12 Ni2 89.2(4) .
Ni1 O1W H1WA 139.9 .
Ni1 O1W H1WB 118.6 .
H1WA O1W H1WB 84.7 .
Ni2 O2W H2WA 119.0 .
Ni2 O2W H2WB 138.2 .
H2WA O2W H2WB 81.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.252(10) .
C1 O1 1.267(10) .
C1 C2 1.500(11) .
C1 Ni1 2.477(8) .
C2 C3 1.418(10) .
C2 C7 1.418(11) .
C3 C4 1.385(11) .
C3 H3 0.9300 .
C4 C5 1.384(11) .
C4 C15 1.497(10) 2_777
C5 C6 1.380(11) .
C5 H5 0.9300 .
C6 C7 1.421(10) .
C6 N1 1.475(10) .
C7 C8 1.475(10) .
C8 C9 1.416(11) .
C8 C13 1.423(11) .
C9 C10 1.375(11) .
C9 N2 1.463(11) .
C10 C11 1.390(12) .
C10 H10 0.9300 .
C11 C12 1.357(11) .
C11 C16 1.540(11) 2_676
C12 C13 1.388(11) .
C12 H12 0.9300 .
C13 C14 1.489(10) .
C14 O12 1.257(10) .
C14 O11 1.271(9) .
C14 Ni2 2.483(8) .
C15 O3 1.250(10) .
C15 O4 1.258(10) .
C15 C4 1.497(10) 2_777
C16 O9 1.234(11) .
C16 O10 1.236(11) .
C16 C11 1.540(11) 2_676
C17 N3 1.309(13) .
C17 C18 1.419(14) .
C17 H17 0.9300 .
C18 C19 1.347(19) .
C18 H18 0.9300 .
C19 C20 1.39(2) .
C19 H19 0.9300 .
C20 C21 1.418(15) .
C20 C25 1.507(19) .
C21 N3 1.357(12) .
C21 C22 1.439(15) .
C22 N4 1.354(12) .
C22 C23 1.414(14) .
C23 C26 1.391(19) .
C23 C24 1.435(19) .
C24 C25 1.29(2) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.35(2) .
C26 H26 0.9300 .
C27 C28 1.370(17) .
C27 H27 0.9300 .
C28 N4 1.324(14) .
C28 H28 0.9300 .
C29 N5 1.333(12) .
C29 C30 1.390(15) .
C29 H29 0.9300 .
C30 C31 1.386(17) .
C30 H30 0.9300 .
C31 C32 1.375(17) .
C31 H31 0.9300 .
C32 C33 1.427(13) .
C32 C37 1.434(17) .
C33 N5 1.357(11) .
C33 C34 1.391(14) .
C34 N6 1.342(12) .
C34 C35 1.409(14) .
C35 C36 1.395(18) .
C35 C38 1.41(2) .
C36 C37 1.31(2) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.36(2) .
C38 H38 0.9300 .
C39 C40 1.421(16) .
C39 H39 0.9300 .
C40 N6 1.313(13) .
C40 H40 0.9300 .
N1 O6 1.173(10) .
N1 O5 1.217(10) .
N2 O7 1.151(11) .
N2 O8 1.191(11) .
N3 Ni1 2.059(7) .
N4 Ni1 2.080(8) .
N5 Ni2 2.071(7) .
N6 Ni2 2.099(7) .
Ni1 O9 2.032(5) .
Ni1 O1W 2.044(6) .
Ni1 O1 2.151(6) .
Ni1 O2 2.182(6) .
Ni2 O2W 2.022(6) .
Ni2 O3 2.054(6) .
Ni2 O11 2.141(6) .
Ni2 O12 2.161(6) .
O1W H1WA 0.8591 .
O1W H1WB 0.8634 .
O2W H2WA 0.8498 .
O2W H2WB 0.8501 .
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
O2 C1 C2 C3 41.4(11) . .
O1 C1 C2 C3 -134.2(8) . .
O2 C1 C2 C7 -139.0(8) . .
O1 C1 C2 C7 45.4(11) . .
C7 C2 C3 C4 -4.0(11) . .
C1 C2 C3 C4 175.7(7) . .
C2 C3 C4 C5 1.6(12) . .
C2 C3 C4 C15 178.6(7) . 2_777
C3 C4 C5 C6 0.6(12) . .
C15 C4 C5 C6 -176.4(7) 2_777 .
C4 C5 C6 C7 -0.6(12) . .
C4 C5 C6 N1 -178.8(7) . .
C3 C2 C7 C6 3.9(11) . .
C1 C2 C7 C6 -175.8(7) . .
C3 C2 C7 C8 -173.8(7) . .
C1 C2 C7 C8 6.5(11) . .
C5 C6 C7 C2 -1.7(11) . .
N1 C6 C7 C2 176.5(7) . .
C5 C6 C7 C8 175.9(7) . .
N1 C6 C7 C8 -5.9(11) . .
C2 C7 C8 C9 -93.4(9) . .
C6 C7 C8 C9 89.1(10) . .
C2 C7 C8 C13 85.3(9) . .
C6 C7 C8 C13 -92.2(9) . .
C13 C8 C9 C10 -3.2(12) . .
C7 C8 C9 C10 175.5(8) . .
C13 C8 C9 N2 176.2(7) . .
C7 C8 C9 N2 -5.0(12) . .
C8 C9 C10 C11 0.9(13) . .
N2 C9 C10 C11 -178.5(8) . .
C9 C10 C11 C12 -0.1(12) . .
C9 C10 C11 C16 -175.6(8) . 2_676
C10 C11 C12 C13 1.9(12) . .
C16 C11 C12 C13 177.2(7) 2_676 .
C11 C12 C13 C8 -4.3(12) . .
C11 C12 C13 C14 175.1(7) . .
C9 C8 C13 C12 4.8(11) . .
C7 C8 C13 C12 -174.0(7) . .
C9 C8 C13 C14 -174.6(7) . .
C7 C8 C13 C14 6.6(11) . .
C12 C13 C14 O12 40.7(11) . .
C8 C13 C14 O12 -139.8(8) . .
C12 C13 C14 O11 -136.0(8) . .
C8 C13 C14 O11 43.4(11) . .
N3 C17 C18 C19 -1.5(18) . .
C17 C18 C19 C20 0.0(19) . .
C18 C19 C20 C21 0.9(17) . .
C18 C19 C20 C25 178.7(11) . .
C19 C20 C21 N3 -0.4(16) . .
C25 C20 C21 N3 -178.5(9) . .
C19 C20 C21 C22 177.9(10) . .
C25 C20 C21 C22 -0.2(14) . .
N3 C21 C22 N4 -1.7(13) . .
C20 C21 C22 N4 179.9(9) . .
N3 C21 C22 C23 -179.9(8) . .
C20 C21 C22 C23 1.7(14) . .
N4 C22 C23 C26 1.4(14) . .
C21 C22 C23 C26 179.6(9) . .
N4 C22 C23 C24 -178.9(9) . .
C21 C22 C23 C24 -0.7(14) . .
C26 C23 C24 C25 177.8(12) . .
C22 C23 C24 C25 -1.9(17) . .
C23 C24 C25 C20 4(2) . .
C19 C20 C25 C24 179.7(13) . .
C21 C20 C25 C24 -2.4(17) . .
C22 C23 C26 C27 0.3(17) . .
C24 C23 C26 C27 -179.4(12) . .
C23 C26 C27 C28 -1.0(19) . .
C26 C27 C28 N4 0(2) . .
N5 C29 C30 C31 -2.0(17) . .
C29 C30 C31 C32 -0.3(18) . .
C30 C31 C32 C33 1.2(18) . .
C30 C31 C32 C37 179.4(13) . .
C31 C32 C33 N5 -0.1(16) . .
C37 C32 C33 N5 -178.5(10) . .
C31 C32 C33 C34 178.1(11) . .
C37 C32 C33 C34 -0.3(15) . .
N5 C33 C34 N6 -3.1(13) . .
C32 C33 C34 N6 178.7(9) . .
N5 C33 C34 C35 177.2(10) . .
C32 C33 C34 C35 -1.0(15) . .
N6 C34 C35 C36 -175.9(13) . .
C33 C34 C35 C36 4(2) . .
N6 C34 C35 C38 -1(2) . .
C33 C34 C35 C38 178.4(14) . .
C38 C35 C36 C37 -179.4(19) . .
C34 C35 C36 C37 -5(3) . .
C35 C36 C37 C32 4(3) . .
C31 C32 C37 C36 -179.5(17) . .
C33 C32 C37 C36 -1(2) . .
C36 C35 C38 C39 178.2(18) . .
C34 C35 C38 C39 4(3) . .
C35 C38 C39 C40 -6(3) . .
C38 C39 C40 N6 5(2) . .
C5 C6 N1 O6 -167.1(9) . .
C7 C6 N1 O6 14.6(12) . .
C5 C6 N1 O5 12.8(12) . .
C7 C6 N1 O5 -165.5(9) . .
C10 C9 N2 O7 169.1(12) . .
C8 C9 N2 O7 -10.4(16) . .
C10 C9 N2 O8 -11.2(16) . .
C8 C9 N2 O8 169.4(12) . .
C18 C17 N3 C21 2.0(15) . .
C18 C17 N3 Ni1 -172.6(8) . .
C20 C21 N3 C17 -1.0(14) . .
C22 C21 N3 C17 -179.4(9) . .
C20 C21 N3 Ni1 174.4(8) . .
C22 C21 N3 Ni1 -4.0(10) . .
C27 C28 N4 C22 1.4(16) . .
C27 C28 N4 Ni1 173.3(9) . .
C23 C22 N4 C28 -2.2(13) . .
C21 C22 N4 C28 179.6(9) . .
C23 C22 N4 Ni1 -175.5(7) . .
C21 C22 N4 Ni1 6.3(10) . .
C30 C29 N5 C33 3.1(15) . .
C30 C29 N5 Ni2 173.3(8) . .
C34 C33 N5 C29 179.7(9) . .
C32 C33 N5 C29 -2.0(14) . .
C34 C33 N5 Ni2 8.1(10) . .
C32 C33 N5 Ni2 -173.7(8) . .
C39 C40 N6 C34 -2.7(17) . .
C39 C40 N6 Ni2 -177.4(10) . .
C33 C34 N6 C40 -178.9(9) . .
C35 C34 N6 C40 0.8(15) . .
C33 C34 N6 Ni2 -3.5(10) . .
C35 C34 N6 Ni2 176.2(9) . .
C17 N3 Ni1 O9 95.3(9) . .
C21 N3 Ni1 O9 -79.4(6) . .
C17 N3 Ni1 O1W 0.6(9) . .
C21 N3 Ni1 O1W -174.1(6) . .
C17 N3 Ni1 N4 -179.7(9) . .
C21 N3 Ni1 N4 5.6(6) . .
C17 N3 Ni1 O1 -102.0(14) . .
C21 N3 Ni1 O1 83.3(13) . .
C17 N3 Ni1 O2 -88.3(9) . .
C21 N3 Ni1 O2 97.0(6) . .
C17 N3 Ni1 C1 -90.4(9) . .
C21 N3 Ni1 C1 94.9(7) . .
C28 N4 Ni1 O9 -87.0(9) . .
C22 N4 Ni1 O9 85.4(6) . .
C28 N4 Ni1 N3 -178.7(9) . .
C22 N4 Ni1 N3 -6.4(6) . .
C28 N4 Ni1 O1 15.2(9) . .
C22 N4 Ni1 O1 -172.5(6) . .
C28 N4 Ni1 O2 76.5(9) . .
C22 N4 Ni1 O2 -111.1(6) . .
C28 N4 Ni1 C1 46.2(9) . .
C22 N4 Ni1 C1 -141.5(6) . .
O2 C1 Ni1 O9 176.1(4) . .
O1 C1 Ni1 O9 -2.3(6) . .
O2 C1 Ni1 O1W -87.0(5) . .
O1 C1 Ni1 O1W 94.6(5) . .
O2 C1 Ni1 N3 3.9(7) . .
O1 C1 Ni1 N3 -174.5(5) . .
O2 C1 Ni1 N4 86.7(5) . .
O1 C1 Ni1 N4 -91.7(5) . .
O2 C1 Ni1 O1 178.4(8) . .
O1 C1 Ni1 O2 -178.4(8) . .
C29 N5 Ni2 O3 -86.6(8) . .
C33 N5 Ni2 O3 84.2(6) . .
C29 N5 Ni2 N6 -178.1(9) . .
C33 N5 Ni2 N6 -7.4(6) . .
C29 N5 Ni2 O11 16.8(8) . .
C33 N5 Ni2 O11 -172.4(6) . .
C29 N5 Ni2 O12 78.1(8) . .
C33 N5 Ni2 O12 -111.1(6) . .
C29 N5 Ni2 C14 47.7(9) . .
C33 N5 Ni2 C14 -141.5(6) . .
C40 N6 Ni2 O2W 0.6(8) . .
C34 N6 Ni2 O2W -174.5(6) . .
C40 N6 Ni2 O3 96.0(8) . .
C34 N6 Ni2 O3 -79.2(6) . .
C40 N6 Ni2 N5 -178.9(9) . .
C34 N6 Ni2 N5 5.9(6) . .
C40 N6 Ni2 O11 -109.3(11) . .
C34 N6 Ni2 O11 75.6(11) . .
C40 N6 Ni2 O12 -88.2(8) . .
C34 N6 Ni2 O12 96.6(6) . .
C40 N6 Ni2 C14 -91.8(9) . .
C34 N6 Ni2 C14 93.0(7) . .
O12 C14 Ni2 O2W -86.7(5) . .
O11 C14 Ni2 O2W 95.7(5) . .
O12 C14 Ni2 O3 175.9(4) . .
O11 C14 Ni2 O3 -1.6(6) . .
O12 C14 Ni2 N5 87.1(5) . .
O11 C14 Ni2 N5 -90.4(5) . .
O12 C14 Ni2 N6 6.8(6) . .
O11 C14 Ni2 N6 -170.7(4) . .
O12 C14 Ni2 O11 177.5(7) . .
O11 C14 Ni2 O12 -177.5(7) . .
O2 C1 O1 Ni1 -1.7(8) . .
C2 C1 O1 Ni1 173.8(6) . .
O9 Ni1 O1 C1 178.3(5) . .
O1W Ni1 O1 C1 -86.3(5) . .
N3 Ni1 O1 C1 16.1(13) . .
N4 Ni1 O1 C1 91.8(5) . .
O2 Ni1 O1 C1 0.9(4) . .
O1 C1 O2 Ni1 1.6(8) . .
C2 C1 O2 Ni1 -173.8(6) . .
O9 Ni1 O2 C1 -10.1(11) . .
O1W Ni1 O2 C1 92.8(5) . .
N3 Ni1 O2 C1 -177.1(5) . .
N4 Ni1 O2 C1 -96.0(5) . .
O1 Ni1 O2 C1 -0.9(4) . .
O4 C15 O3 Ni2 42.6(13) . .
C4 C15 O3 Ni2 -135.2(6) 2_777 .
O2W Ni2 O3 C15 -78.8(8) . .
N5 Ni2 O3 C15 109.4(8) . .
N6 Ni2 O3 C15 -171.5(8) . .
O11 Ni2 O3 C15 15.4(8) . .
O12 Ni2 O3 C15 24.2(14) . .
C14 Ni2 O3 C15 16.3(9) . .
O10 C16 O9 Ni1 40.4(15) . .
C11 C16 O9 Ni1 -138.3(7) 2_676 .
O1W Ni1 O9 C16 -75.0(9) . .
N3 Ni1 O9 C16 -165.3(9) . .
N4 Ni1 O9 C16 114.3(9) . .
O1 Ni1 O9 C16 18.9(9) . .
O2 Ni1 O9 C16 27.2(15) . .
C1 Ni1 O9 C16 20.2(11) . .
O12 C14 O11 Ni2 -2.5(8) . .
C13 C14 O11 Ni2 174.2(6) . .
O2W Ni2 O11 C14 -85.0(5) . .
O3 Ni2 O11 C14 178.8(4) . .
N5 Ni2 O11 C14 92.5(5) . .
N6 Ni2 O11 C14 24.8(11) . .
O12 Ni2 O11 C14 1.4(4) . .
O11 C14 O12 Ni2 2.5(7) . .
C13 C14 O12 Ni2 -174.3(6) . .
O2W Ni2 O12 C14 92.8(5) . .
O3 Ni2 O12 C14 -11.1(12) . .
N5 Ni2 O12 C14 -95.2(5) . .
N6 Ni2 O12 C14 -175.0(5) . .
O11 Ni2 O12 C14 -1.4(4) . .
