#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:10:42 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224684 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/83/7058377.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_7058377
loop_
_publ_author_name
'Zhang, Jie'
'Gao, Lingling'
'Wang, Yang'
'Zhai, Lijun'
'Wang, Xiaoqing'
'Niu, Xiaoyan'
'Hu, Tuoping'
_publ_section_title
;
 Fluorescence sensing and magnetic properties of three coordination
 polymers based on 6-(3,5-dicarboxylphenyl)nicotinic acid and
 pyridine/imidazole linkers
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9376
_journal_paper_doi               10.1039/C9NJ00682F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C108 H76 N18 Ni3 O16, 2(C2 H6 O), 3(H2 O)'
_chemical_formula_sum            'C112 H94 N18 Ni3 O21'
_chemical_formula_weight         2204.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.653(7)
_cell_angle_beta                 95.757(9)
_cell_angle_gamma                109.755(6)
_cell_formula_units_Z            1
_cell_length_a                   10.107(5)
_cell_length_b                   13.460(8)
_cell_length_c                   23.318(14)
_cell_measurement_reflns_used    1521
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.489
_cell_volume                     2960(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.1622
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39771
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.489
_exptl_absorpt_coefficient_mu    0.544
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         13512
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0627
_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)+(0.0765P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5811
_reflns_number_total             13512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00682f2.cif
_cod_data_source_block           p_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058375--7058377.cif.'
_cod_database_code               7058377
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.953
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1W-C1
 1.4 with sigma of 0.01
3. Rigid bond restraints
 O1W, C1, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: O5WA(0.25) H5WA(0.25) H5WB(0.25) O5W(0.25) H5WC(0.25) H5WD(0.25)
6.a Riding coordinates:
 O3W(H3WA,H3WB), O1W(H1W), O4W(H4WA,H4WB), O5WA(H5WA,H5WB), O5W(H5WC,H5WD)
6.b Rotating group:
 O2W(H2WA,H2WB)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C1AA(H1AA), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26),
  C28(H28), C31(H31), C33(H33), C34(H34), C36(H36), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C52(H52),
  C53(H53), C54(H54), C55(H55)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C0AA C 0.1663(4) -0.5388(3) 0.05938(19) 0.0386(11) Uani 1 1 d . . . . .
C2 C 0.2392(5) -0.5804(4) 0.0228(2) 0.0517(13) Uani 1 1 d . . . . .
H2 H 0.2407 -0.6488 0.0249 0.062 Uiso 1 1 calc R . . . .
C1AA C 0.3084(6) -0.5156(4) -0.0162(2) 0.0689(16) Uani 1 1 d . . . . .
H1AA H 0.3572 -0.5413 -0.0415 0.083 Uiso 1 1 calc R . . . .
C4 C 0.3085(6) -0.4124(4) -0.0196(2) 0.0729(17) Uani 1 1 d . . . . .
H4 H 0.3578 -0.3715 -0.0468 0.088 Uiso 1 1 calc R . . . .
C5 C 0.2379(6) -0.3692(4) 0.0163(2) 0.0621(15) Uani 1 1 d . . . . .
H5 H 0.2370 -0.3006 0.0138 0.075 Uiso 1 1 calc R . . . .
C6 C 0.1684(5) -0.4344(3) 0.0560(2) 0.0418(11) Uani 1 1 d . . . . .
C7 C 0.0483(4) -0.5107(3) 0.1259(2) 0.0428(12) Uani 1 1 d . . . . .
H7 H -0.0041 -0.5201 0.1571 0.051 Uiso 1 1 calc R . . . .
C8 C 0.0774(5) -0.2981(4) 0.1782(2) 0.0612(15) Uani 1 1 d . . . . .
H8 H 0.0993 -0.3418 0.2045 0.073 Uiso 1 1 calc R . . . .
C9 C 0.0650(5) -0.3244(3) 0.1179(2) 0.0424(11) Uani 1 1 d . . . . .
C10 C 0.0326(5) -0.2610(4) 0.0796(2) 0.0567(14) Uani 1 1 d . . . . .
H10 H 0.0255 -0.2789 0.0401 0.068 Uiso 1 1 calc R . . . .
C11 C 0.0097(5) -0.1692(4) 0.0987(2) 0.0565(14) Uani 1 1 d . . . . .
H11 H -0.0131 -0.1264 0.0721 0.068 Uiso 1 1 calc R . . . .
C12 C 0.0211(5) -0.1422(3) 0.1574(2) 0.0402(11) Uani 1 1 d . . . . .
C13 C 0.0562(6) -0.2061(4) 0.1975(2) 0.0650(15) Uani 1 1 d . . . . .
H13 H 0.0654 -0.1870 0.2370 0.078 Uiso 1 1 calc R . . . .
C14 C 0.0397(4) 0.0439(3) 0.14878(19) 0.0383(11) Uani 1 1 d . . . . .
H14 H 0.0801 0.0491 0.1144 0.046 Uiso 1 1 calc R . . . .
C15 C -0.0534(5) -0.0230(3) 0.2256(2) 0.0413(11) Uani 1 1 d . . . . .
C16 C -0.0444(4) 0.0830(3) 0.22396(19) 0.0365(10) Uani 1 1 d . . . . .
C17 C -0.0882(5) 0.1339(4) 0.2677(2) 0.0511(13) Uani 1 1 d . . . . .
H17 H -0.0819 0.2043 0.2670 0.061 Uiso 1 1 calc R . . . .
C18 C -0.1415(6) 0.0744(4) 0.3124(2) 0.0681(16) Uani 1 1 d . . . . .
H18 H -0.1701 0.1060 0.3428 0.082 Uiso 1 1 calc R . . . .
C19 C -0.1533(6) -0.0325(5) 0.3128(2) 0.0713(17) Uani 1 1 d . . . . .
H19 H -0.1912 -0.0701 0.3432 0.086 Uiso 1 1 calc R . . . .
C20 C -0.1110(6) -0.0832(4) 0.2700(2) 0.0600(14) Uani 1 1 d . . . . .
H20 H -0.1202 -0.1543 0.2704 0.072 Uiso 1 1 calc R . . . .
C21 C 0.3024(4) 0.3181(3) 0.1741(2) 0.0358(10) Uani 1 1 d . . . . .
C22 C 0.4575(4) 0.3467(3) 0.19457(19) 0.0361(10) Uani 1 1 d . . . . .
C23 C 0.5367(4) 0.2995(3) 0.16599(19) 0.0372(11) Uani 1 1 d . . . . .
H23 H 0.4944 0.2507 0.1342 0.045 Uiso 1 1 calc R . . . .
C24 C 0.6809(4) 0.3252(3) 0.18493(19) 0.0363(10) Uani 1 1 d . . . . .
C25 C 0.7663(5) 0.2731(3) 0.1536(2) 0.0383(11) Uani 1 1 d . . . . .
C26 C 0.7450(4) 0.4020(3) 0.2305(2) 0.0427(11) Uani 1 1 d . . . . .
H26 H 0.8412 0.4194 0.2426 0.051 Uiso 1 1 calc R . . . .
C27 C 0.6677(5) 0.4538(3) 0.2586(2) 0.0452(12) Uani 1 1 d . . . . .
C28 C 0.5223(4) 0.4226(3) 0.24072(19) 0.0407(11) Uani 1 1 d . . . . .
H28 H 0.4677 0.4533 0.2601 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7411(5) 0.5412(4) 0.3041(2) 0.0488(12) Uani 1 1 d . . . . .
N30 N 0.8761(4) 0.5560(4) 0.3234(2) 0.0742(14) Uani 1 1 d . . . . .
C31 C 0.9446(6) 0.6354(5) 0.3645(3) 0.0815(19) Uani 1 1 d . . . . .
H31 H 1.0376 0.6439 0.3784 0.098 Uiso 1 1 calc R . . . .
C32 C 0.8868(5) 0.7043(4) 0.3873(2) 0.0535(13) Uani 1 1 d . . . . .
C33 C 0.7499(6) 0.6909(4) 0.3662(2) 0.0701(17) Uani 1 1 d . . . . .
H33 H 0.7062 0.7367 0.3796 0.084 Uiso 1 1 calc R . . . .
C34 C 0.6772(5) 0.6086(4) 0.3245(2) 0.0740(18) Uani 1 1 d . . . . .
H34 H 0.5840 0.5988 0.3102 0.089 Uiso 1 1 calc R . . . .
C35 C 0.9722(6) 0.7927(4) 0.4326(2) 0.0578(14) Uani 1 1 d . . . . .
C36 C 0.8169(5) 0.9754(4) 0.5972(2) 0.0586(14) Uani 1 1 d . . . . .
H36 H 0.8231 1.0452 0.5931 0.070 Uiso 1 1 calc R . . . .
C37 C 0.8435(6) 0.8254(4) 0.5842(2) 0.0641(15) Uani 1 1 d . . . . .
C38 C 0.8815(8) 0.7386(5) 0.5672(3) 0.098(2) Uani 1 1 d . . . . .
H38 H 0.9401 0.7428 0.5384 0.118 Uiso 1 1 calc R . . . .
C39 C 0.8303(10) 0.6477(6) 0.5941(4) 0.137(4) Uani 1 1 d . . . . .
H39 H 0.8536 0.5890 0.5829 0.164 Uiso 1 1 calc R . . . .
C40 C 0.7448(10) 0.6409(6) 0.6374(4) 0.132(3) Uani 1 1 d . . . . .
H40 H 0.7117 0.5777 0.6547 0.159 Uiso 1 1 calc R . . . .
C41 C 0.7067(8) 0.7263(5) 0.6560(3) 0.096(2) Uani 1 1 d . . . . .
H41 H 0.6491 0.7219 0.6852 0.116 Uiso 1 1 calc R . . . .
C42 C 0.7590(6) 0.8174(4) 0.6288(2) 0.0654(15) Uani 1 1 d . . . . .
C43 C 0.6724(5) 0.9532(4) 0.6784(2) 0.0574(14) Uani 1 1 d . . . . .
C44 C 0.6029(6) 1.0216(4) 0.6621(2) 0.0686(16) Uani 1 1 d . . . . .
H44 H 0.5989 1.0397 0.6241 0.082 Uiso 1 1 calc R . . . .
C45 C 0.5396(6) 1.0632(4) 0.7016(3) 0.0719(17) Uani 1 1 d . . . . .
H45 H 0.4945 1.1105 0.6907 0.086 Uiso 1 1 calc R . . . .
C46 C 0.5435(5) 1.0340(4) 0.7585(2) 0.0583(14) Uani 1 1 d . . . . .
C47 C 0.6147(5) 0.9649(4) 0.7749(2) 0.0607(14) Uani 1 1 d . . . . .
H47 H 0.6188 0.9464 0.8128 0.073 Uiso 1 1 calc R . . . .
C48 C 0.6788(5) 0.9244(4) 0.7348(2) 0.0577(14) Uani 1 1 d . . . . .
H48 H 0.7260 0.8783 0.7454 0.069 Uiso 1 1 calc R . . . .
C49 C 0.3911(6) 1.0230(4) 0.8380(2) 0.0637(15) Uani 1 1 d . . . . .
H49 H 0.3626 0.9498 0.8389 0.076 Uiso 1 1 calc R . . . .
C50 C 0.4149(5) 1.1853(4) 0.8568(2) 0.0538(13) Uani 1 1 d . . . . .
C51 C 0.4959(5) 1.1838(4) 0.8121(2) 0.0519(13) Uani 1 1 d . . . . .
C52 C 0.5754(5) 1.2758(4) 0.7896(2) 0.0625(15) Uani 1 1 d . . . . .
H52 H 0.6279 1.2744 0.7592 0.075 Uiso 1 1 calc R . . . .
C53 C 0.5720(6) 1.3703(4) 0.8152(3) 0.0764(17) Uani 1 1 d . . . . .
H53 H 0.6288 1.4341 0.8033 0.092 Uiso 1 1 calc R . . . .
C54 C 0.4877(7) 1.3723(5) 0.8574(3) 0.088(2) Uani 1 1 d . . . . .
H54 H 0.4831 1.4368 0.8713 0.106 Uiso 1 1 calc R . . . .
C55 C 0.4099(6) 1.2811(5) 0.8796(3) 0.0747(17) Uani 1 1 d . . . . .
H55 H 0.3552 1.2833 0.9091 0.090 Uiso 1 1 calc R . . . .
N1 N 0.0897(3) -0.5848(2) 0.10347(16) 0.0378(9) Uani 1 1 d . . . . .
N2 N 0.0889(4) -0.4193(2) 0.09960(17) 0.0443(10) Uani 1 1 d . . . . .
N3 N 0.0023(4) -0.0458(2) 0.17631(16) 0.0399(9) Uani 1 1 d . . . . .
N4 N 0.0145(3) 0.1229(2) 0.17455(15) 0.0353(8) Uani 1 1 d . . . . .
N5 N 0.8768(4) 0.9258(3) 0.56507(17) 0.0588(11) Uani 1 1 d . . . . .
N6 N 0.7446(4) 0.9164(3) 0.63701(18) 0.0580(11) Uani 1 1 d . . . . .
N7 N 0.4810(4) 1.0779(3) 0.80075(18) 0.0568(11) Uani 1 1 d . . . . .
N8 N 0.3498(5) 1.0830(3) 0.87185(19) 0.0665(13) Uani 1 1 d . . . . .
Ni1 Ni 1.0000 1.0000 0.5000 0.0501(3) Uani 1 2 d S T P . .
Ni2 Ni 0.05053(5) 0.26806(4) 0.13848(2) 0.03294(17) Uani 1 1 d . . . . .
O1 O 0.9167(3) 0.8610(2) 0.44656(14) 0.0574(9) Uani 1 1 d . . . . .
O2 O 1.0936(4) 0.7939(3) 0.45328(17) 0.0741(11) Uani 1 1 d . . . . .
O2W O 1.1651(4) 0.9541(3) 0.53690(14) 0.0678(10) Uani 1 1 d . . . . .
H2WA H 1.2605 1.0027 0.5347 0.102 Uiso 1 1 d GR . . . .
H2WB H 1.1683 0.8874 0.5202 0.102 Uiso 1 1 d GR . . . .
O3 O 0.2241(3) 0.3459(2) 0.20555(13) 0.0417(8) Uani 1 1 d . . . . .
O3W O -0.0740(3) 0.1934(2) 0.06109(12) 0.0438(8) Uani 1 1 d . . . . .
H3WA H -0.0909 0.1409 0.0350 0.066 Uiso 1 1 d R . . . .
H3WB H -0.1565 0.1978 0.0605 0.066 Uiso 1 1 d R . . . .
O4 O 0.2509(3) 0.2642(2) 0.12567(13) 0.0403(7) Uani 1 1 d . . . . .
O5 O 0.8947(3) 0.2959(2) 0.17574(12) 0.0362(7) Uani 1 1 d . . . . .
O6 O 0.7088(3) 0.2132(2) 0.10879(15) 0.0556(9) Uani 1 1 d . . . . .
O1W O 0.1833(4) 0.0264(3) -0.03901(18) 0.0807(12) Uani 1 1 d D U . . .
H1W H 0.2157 0.0478 -0.0702 0.121 Uiso 1 1 d R . . . .
O4W O 1.1438(6) 0.5204(4) 0.2743(2) 0.142(2) Uani 1 1 d . . . . .
H4WA H 1.0730 0.5300 0.2873 0.213 Uiso 1 1 d R . . . .
H4WB H 1.1185 0.4584 0.2574 0.213 Uiso 1 1 d R . . . .
O5WA O 1.3910(14) 1.1344(9) 0.5633(6) 0.063(4) Uani 0.25 1 d . . . A 1
H5WA H 1.4661 1.1190 0.5651 0.094 Uiso 0.25 1 d R . . A 1
H5WB H 1.3876 1.1455 0.5999 0.094 Uiso 0.25 1 d R . . A 1
O5W O 1.4487(13) 1.0380(15) 0.5248(8) 0.113(7) Uani 0.25 1 d . . . B 2
H5WC H 1.4902 1.0942 0.5447 0.170 Uiso 0.25 1 d R . . B 2
H5WD H 1.4845 1.0455 0.4932 0.170 Uiso 0.25 1 d R . . B 2
C1 C 0.2754(12) 0.0863(9) 0.0123(4) 0.203(5) Uani 1 1 d D U . . .
H1A H 0.2166 0.1069 0.0374 0.244 Uiso 1 1 calc R . . . .
H1B H 0.3398 0.1509 0.0000 0.244 Uiso 1 1 calc R . . . .
C3 C 0.3612(17) 0.0367(13) 0.0474(6) 0.300(8) Uani 1 1 d . U . . .
H3A H 0.3193 -0.0389 0.0408 0.450 Uiso 1 1 calc GR . . . .
H3B H 0.3647 0.0576 0.0876 0.450 Uiso 1 1 calc GR . . . .
H3C H 0.4555 0.0592 0.0368 0.450 Uiso 1 1 calc GR . . . .
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
C2 C0AA C6 120.3(4) . .
N1 C0AA C2 129.5(4) . .
N1 C0AA C6 110.1(3) . .
C0AA C2 H2 121.6 . .
C1AA C2 C0AA 116.7(4) . .
C1AA C2 H2 121.6 . .
C2 C1AA H1AA 118.8 . .
C2 C1AA C4 122.4(5) . .
C4 C1AA H1AA 118.8 . .
C1AA C4 H4 119.0 . .
C5 C4 C1AA 122.0(5) . .
C5 C4 H4 119.0 . .
C4 C5 H5 122.2 . .
C4 C5 C6 115.6(4) . .
C6 C5 H5 122.2 . .
C0AA C6 N2 104.6(4) . .
C5 C6 C0AA 122.8(4) . .
C5 C6 N2 132.6(4) . .
N1 C7 H7 123.0 . .
N1 C7 N2 113.9(4) . .
N2 C7 H7 123.0 . .
C9 C8 H8 120.5 . .
C13 C8 H8 120.5 . .
C13 C8 C9 119.0(5) . .
C8 C9 N2 117.5(4) . .
C10 C9 C8 120.6(4) . .
C10 C9 N2 121.9(4) . .
C9 C10 H10 119.7 . .
C9 C10 C11 120.6(5) . .
C11 C10 H10 119.7 . .
C10 C11 H11 120.2 . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.2 . .
C11 C12 C13 120.4(4) . .
C11 C12 N3 119.0(4) . .
C13 C12 N3 120.6(4) . .
C8 C13 C12 119.7(5) . .
C8 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
N3 C14 H14 122.8 . .
N4 C14 H14 122.8 . .
N4 C14 N3 114.4(4) . .
C20 C15 C16 121.6(4) . .
N3 C15 C16 105.3(4) . .
N3 C15 C20 133.1(4) . .
C17 C16 C15 121.3(4) . .
C17 C16 N4 129.2(4) . .
N4 C16 C15 109.4(3) . .
C16 C17 H17 121.7 . .
C18 C17 C16 116.7(4) . .
C18 C17 H17 121.7 . .
C17 C18 H18 119.3 . .
C17 C18 C19 121.5(5) . .
C19 C18 H18 119.3 . .
C18 C19 H19 118.8 . .
C20 C19 C18 122.3(5) . .
C20 C19 H19 118.8 . .
C15 C20 H20 121.7 . .
C19 C20 C15 116.6(5) . .
C19 C20 H20 121.7 . .
C22 C21 Ni2 178.3(3) . .
O3 C21 C22 119.7(4) . .
O3 C21 Ni2 62.0(2) . .
O3 C21 O4 120.8(4) . .
O4 C21 C22 119.5(3) . .
O4 C21 Ni2 58.83(19) . .
C23 C22 C21 119.4(4) . .
C23 C22 C28 119.9(4) . .
C28 C22 C21 120.6(3) . .
C22 C23 H23 120.1 . .
C22 C23 C24 119.8(4) . .
C24 C23 H23 120.1 . .
C23 C24 C25 119.4(4) . .
C26 C24 C23 119.8(4) . .
C26 C24 C25 120.7(4) . .
O5 C25 C24 115.4(4) . .
O6 C25 C24 119.0(4) . .
O6 C25 O5 125.6(4) . .
C24 C26 H26 119.4 . .
C24 C26 C27 121.2(4) . .
C27 C26 H26 119.4 . .
C26 C27 C28 117.8(4) . .
C26 C27 C29 119.9(4) . .
C28 C27 C29 122.3(4) . .
C22 C28 C27 121.4(4) . .
C22 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
N30 C29 C27 117.7(4) . .
N30 C29 C34 120.1(4) . .
C34 C29 C27 122.2(4) . .
C29 N30 C31 118.4(4) . .
N30 C31 H31 117.8 . .
N30 C31 C32 124.5(5) . .
C32 C31 H31 117.8 . .
C31 C32 C33 117.0(5) . .
C31 C32 C35 121.1(5) . .
C33 C32 C35 121.9(4) . .
C32 C33 H33 120.4 . .
C32 C33 C34 119.2(4) . .
C34 C33 H33 120.4 . .
C29 C34 C33 120.8(5) . .
C29 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
O1 C35 C32 117.1(5) . .
O2 C35 C32 117.7(4) . .
O2 C35 O1 125.1(5) . .
N5 C36 H36 123.0 . .
N5 C36 N6 114.1(5) . .
N6 C36 H36 123.0 . .
C42 C37 C38 119.4(5) . .
N5 C37 C38 131.4(5) . .
N5 C37 C42 109.2(4) . .
C37 C38 H38 120.9 . .
C39 C38 C37 118.2(6) . .
C39 C38 H38 120.9 . .
C38 C39 H39 119.3 . .
C38 C39 C40 121.5(6) . .
C40 C39 H39 119.3 . .
C39 C40 H40 119.1 . .
C39 C40 C41 121.9(6) . .
C41 C40 H40 119.1 . .
C40 C41 H41 121.9 . .
C42 C41 C40 116.2(6) . .
C42 C41 H41 121.9 . .
C41 C42 C37 122.9(5) . .
C41 C42 N6 131.4(5) . .
N6 C42 C37 105.7(5) . .
C44 C43 C48 120.8(5) . .
C44 C43 N6 118.9(5) . .
C48 C43 N6 120.2(5) . .
C43 C44 H44 119.8 . .
C45 C44 C43 120.4(5) . .
C45 C44 H44 119.8 . .
C44 C45 H45 120.3 . .
C44 C45 C46 119.5(5) . .
C46 C45 H45 120.3 . .
C45 C46 N7 120.6(5) . .
C47 C46 C45 119.9(5) . .
C47 C46 N7 119.4(5) . .
C46 C47 H47 120.1 . .
C48 C47 C46 119.8(5) . .
C48 C47 H47 120.1 . .
C43 C48 H48 120.2 . .
C47 C48 C43 119.5(5) . .
C47 C48 H48 120.2 . .
N7 C49 H49 123.2 . .
N8 C49 H49 123.2 . .
N8 C49 N7 113.6(5) . .
C55 C50 C51 119.9(5) . .
N8 C50 C51 110.0(4) . .
N8 C50 C55 130.1(5) . .
C50 C51 N7 105.3(4) . .
C52 C51 C50 122.2(5) . .
C52 C51 N7 132.4(4) . .
C51 C52 H52 122.0 . .
C51 C52 C53 116.0(5) . .
C53 C52 H52 122.0 . .
C52 C53 H53 118.9 . .
C54 C53 C52 122.1(5) . .
C54 C53 H53 118.9 . .
C53 C54 H54 119.3 . .
C53 C54 C55 121.3(6) . .
C55 C54 H54 119.3 . .
C50 C55 H55 120.9 . .
C54 C55 C50 118.2(5) . .
C54 C55 H55 120.9 . .
C0AA N1 Ni2 132.9(2) . 1_545
C7 N1 C0AA 104.9(3) . .
C7 N1 Ni2 122.0(3) . 1_545
C6 N2 C9 128.3(4) . .
C7 N2 C6 106.5(3) . .
C7 N2 C9 125.0(4) . .
C14 N3 C12 125.0(3) . .
C14 N3 C15 106.2(3) . .
C15 N3 C12 128.8(4) . .
C14 N4 C16 104.7(3) . .
C14 N4 Ni2 122.2(3) . .
C16 N4 Ni2 133.0(2) . .
C36 N5 C37 105.4(4) . .
C36 N5 Ni1 122.2(4) . .
C37 N5 Ni1 132.4(3) . .
C36 N6 C42 105.5(4) . .
C36 N6 C43 125.1(4) . .
C42 N6 C43 129.4(4) . .
C49 N7 C46 126.6(4) . .
C49 N7 C51 105.8(4) . .
C51 N7 C46 127.5(4) . .
C49 N8 C50 105.2(4) . .
N5 Ni1 N5 180.0 . 2_776
O1 Ni1 N5 90.01(14) 2_776 .
O1 Ni1 N5 90.01(14) . 2_776
O1 Ni1 N5 89.99(14) 2_776 2_776
O1 Ni1 N5 89.99(14) . .
O1 Ni1 O1 180.0 2_776 .
O1 Ni1 O2W 91.60(14) 2_776 2_776
O1 Ni1 O2W 88.40(14) 2_776 .
O1 Ni1 O2W 91.60(14) . .
O1 Ni1 O2W 88.40(14) . 2_776
O2W Ni1 N5 88.90(15) 2_776 2_776
O2W Ni1 N5 88.90(15) . .
O2W Ni1 N5 91.10(15) 2_776 .
O2W Ni1 N5 91.10(16) . 2_776
O2W Ni1 O2W 180.0 . 2_776
N1 Ni2 C21 90.07(13) 1_565 .
N1 Ni2 O3 88.05(13) 1_565 .
N4 Ni2 C21 89.07(13) . .
N4 Ni2 N1 178.97(14) . 1_565
N4 Ni2 O3 90.92(12) . .
O3 Ni2 C21 31.00(11) . .
O3W Ni2 C21 134.23(12) . .
O3W Ni2 N1 89.26(13) . 1_565
O3W Ni2 N4 91.75(13) . .
O3W Ni2 O3 164.93(10) . .
O3W Ni2 O4 102.96(11) . .
O4 Ni2 C21 31.39(11) . .
O4 Ni2 N1 92.65(12) . 1_565
O4 Ni2 N4 86.91(12) . .
O4 Ni2 O3 62.39(11) . .
O5 Ni2 C21 129.65(13) 1_455 .
O5 Ni2 N1 87.49(12) 1_455 1_565
O5 Ni2 N4 92.62(12) 1_455 .
O5 Ni2 O3 98.65(11) 1_455 .
O5 Ni2 O3W 96.04(12) 1_455 .
O5 Ni2 O4 161.01(12) 1_455 .
C35 O1 Ni1 130.4(3) . .
Ni1 O2W H2WA 116.0 . .
Ni1 O2W H2WB 115.4 . .
H2WA O2W H2WB 102.4 . .
C21 O3 Ni2 87.0(3) . .
Ni2 O3W H3WA 143.9 . .
Ni2 O3W H3WB 109.9 . .
H3WA O3W H3WB 100.6 . .
C21 O4 Ni2 89.8(2) . .
C25 O5 Ni2 126.8(3) . 1_655
C1 O1W H1W 112.4 . .
H4WA O4W H4WB 109.5 . .
H5WA O5WA H5WB 99.2 . .
H5WC O5W H5WD 105.2 . .
O1W C1 H1A 107.5 . .
O1W C1 H1B 107.5 . .
O1W C1 C3 119.2(11) . .
H1A C1 H1B 107.0 . .
C3 C1 H1A 107.5 . .
C3 C1 H1B 107.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C0AA C2 1.395(5) .
C0AA C6 1.403(5) .
C0AA N1 1.391(5) .
C2 H2 0.9300 .
C2 C1AA 1.365(6) .
C1AA H1AA 0.9300 .
C1AA C4 1.395(7) .
C4 H4 0.9300 .
C4 C5 1.379(6) .
C5 H5 0.9300 .
C5 C6 1.383(6) .
C6 N2 1.405(5) .
C7 H7 0.9300 .
C7 N1 1.312(4) .
C7 N2 1.356(5) .
C8 H8 0.9300 .
C8 C9 1.416(7) .
C8 C13 1.389(6) .
C9 C10 1.356(6) .
C9 N2 1.433(5) .
C10 H10 0.9300 .
C10 C11 1.392(6) .
C11 H11 0.9300 .
C11 C12 1.384(6) .
C12 C13 1.398(6) .
C12 N3 1.430(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 N3 1.351(5) .
C14 N4 1.309(4) .
C15 C16 1.402(5) .
C15 C20 1.395(6) .
C15 N3 1.395(5) .
C16 C17 1.391(6) .
C16 N4 1.396(5) .
C17 H17 0.9300 .
C17 C18 1.383(7) .
C18 H18 0.9300 .
C18 C19 1.404(7) .
C19 H19 0.9300 .
C19 C20 1.364(6) .
C20 H20 0.9300 .
C21 C22 1.503(6) .
C21 Ni2 2.447(4) .
C21 O3 1.262(4) .
C21 O4 1.275(5) .
C22 C23 1.379(5) .
C22 C28 1.391(6) .
C23 H23 0.9300 .
C23 C24 1.398(5) .
C24 C25 1.504(5) .
C24 C26 1.388(6) .
C25 O5 1.275(5) .
C25 O6 1.249(5) .
C26 H26 0.9300 .
C26 C27 1.397(5) .
C27 C28 1.397(6) .
C27 C29 1.483(6) .
C28 H28 0.9300 .
C29 N30 1.337(6) .
C29 C34 1.373(6) .
N30 C31 1.346(6) .
C31 H31 0.9300 .
C31 C32 1.366(6) .
C32 C33 1.370(7) .
C32 C35 1.512(7) .
C33 H33 0.9300 .
C33 C34 1.385(7) .
C34 H34 0.9300 .
C35 O1 1.274(5) .
C35 O2 1.267(6) .
C36 H36 0.9300 .
C36 N5 1.300(5) .
C36 N6 1.357(6) .
C37 C38 1.401(7) .
C37 C42 1.396(7) .
C37 N5 1.385(6) .
C38 H38 0.9300 .
C38 C39 1.366(8) .
C39 H39 0.9300 .
C39 C40 1.381(9) .
C40 H40 0.9300 .
C40 C41 1.395(8) .
C41 H41 0.9300 .
C41 C42 1.373(7) .
C42 N6 1.396(6) .
C43 C44 1.379(7) .
C43 C48 1.389(7) .
C43 N6 1.431(6) .
C44 H44 0.9300 .
C44 C45 1.374(7) .
C45 H45 0.9300 .
C45 C46 1.401(7) .
C46 C47 1.399(7) .
C46 N7 1.429(6) .
C47 H47 0.9300 .
C47 C48 1.381(6) .
C48 H48 0.9300 .
C49 H49 0.9300 .
C49 N7 1.375(6) .
C49 N8 1.297(6) .
C50 C51 1.392(6) .
C50 C55 1.391(7) .
C50 N8 1.390(6) .
C51 C52 1.388(6) .
C51 N7 1.392(6) .
C52 H52 0.9300 .
C52 C53 1.393(7) .
C53 H53 0.9300 .
C53 C54 1.370(8) .
C54 H54 0.9300 .
C54 C55 1.371(8) .
C55 H55 0.9300 .
N1 Ni2 2.105(3) 1_545
N4 Ni2 2.095(3) .
N5 Ni1 2.128(4) .
Ni1 N5 2.128(4) 2_776
Ni1 O1 2.067(3) 2_776
Ni1 O1 2.067(3) .
Ni1 O2W 2.090(4) 2_776
Ni1 O2W 2.089(4) .
Ni2 N1 2.105(3) 1_565
Ni2 O3 2.163(3) .
Ni2 O3W 2.091(3) .
Ni2 O4 2.094(3) .
Ni2 O5 2.005(3) 1_455
O2W H2WA 0.9733 .
O2W H2WB 0.9732 .
O3W H3WA 0.8696 .
O3W H3WB 0.8539 .
O5 Ni2 2.005(3) 1_655
O1W H1W 0.8500 .
O1W C1 1.458(8) .
O4W H4WA 0.8501 .
O4W H4WB 0.8504 .
O5WA H5WA 0.8499 .
O5WA H5WB 0.8643 .
O5W H5WC 0.8220 .
O5W H5WD 0.8499 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 C3 1.472(14) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
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_4
C0AA C2 C1AA C4 0.6(8) .
C0AA C6 N2 C7 1.1(5) .
C0AA C6 N2 C9 175.3(4) .
C2 C0AA C6 C5 1.7(7) .
C2 C0AA C6 N2 -178.3(4) .
C2 C0AA N1 C7 177.2(5) .
C2 C0AA N1 Ni2 2.3(7) 1_545
C2 C1AA C4 C5 -0.4(9) .
C1AA C4 C5 C6 0.7(9) .
C4 C5 C6 C0AA -1.4(8) .
C4 C5 C6 N2 178.6(5) .
C5 C6 N2 C7 -178.9(5) .
C5 C6 N2 C9 -4.7(9) .
C6 C0AA C2 C1AA -1.3(7) .
C6 C0AA N1 C7 -0.4(5) .
C6 C0AA N1 Ni2 -175.3(3) 1_545
C8 C9 C10 C11 -0.5(8) .
C8 C9 N2 C6 -135.6(5) .
C8 C9 N2 C7 37.7(6) .
C9 C8 C13 C12 1.0(8) .
C9 C10 C11 C12 0.4(8) .
C10 C9 N2 C6 44.0(7) .
C10 C9 N2 C7 -142.8(5) .
C10 C11 C12 C13 0.4(7) .
C10 C11 C12 N3 177.8(4) .
C11 C12 C13 C8 -1.1(8) .
C11 C12 N3 C14 -33.3(6) .
C11 C12 N3 C15 148.2(5) .
C13 C8 C9 C10 -0.2(8) .
C13 C8 C9 N2 179.4(4) .
C13 C12 N3 C14 144.1(5) .
C13 C12 N3 C15 -34.4(7) .
C15 C16 C17 C18 -0.4(7) .
C15 C16 N4 C14 -0.4(5) .
C15 C16 N4 Ni2 175.5(3) .
C16 C15 C20 C19 -2.4(7) .
C16 C15 N3 C12 178.6(4) .
C16 C15 N3 C14 -0.1(5) .
C16 C17 C18 C19 -1.2(8) .
C17 C16 N4 C14 178.4(5) .
C17 C16 N4 Ni2 -5.7(7) .
C17 C18 C19 C20 1.1(9) .
C18 C19 C20 C15 0.7(8) .
C20 C15 C16 C17 2.3(7) .
C20 C15 C16 N4 -178.7(4) .
C20 C15 N3 C12 -2.5(8) .
C20 C15 N3 C14 178.8(5) .
C21 C22 C23 C24 -179.7(4) .
C21 C22 C28 C27 -177.0(4) .
C22 C21 O3 Ni2 -179.6(3) .
C22 C21 O4 Ni2 179.7(3) .
C22 C23 C24 C25 179.8(4) .
C22 C23 C24 C26 -3.2(6) .
C23 C22 C28 C27 0.9(7) .
C23 C24 C25 O5 -175.8(4) .
C23 C24 C25 O6 4.8(6) .
C23 C24 C26 C27 0.7(7) .
C24 C25 O5 Ni2 -166.1(3) 1_655
C24 C26 C27 C28 2.5(7) .
C24 C26 C27 C29 -175.3(4) .
C25 C24 C26 C27 177.6(4) .
C26 C24 C25 O5 7.4(6) .
C26 C24 C25 O6 -172.1(4) .
C26 C27 C28 C22 -3.4(7) .
C26 C27 C29 N30 -10.8(7) .
C26 C27 C29 C34 166.4(5) .
C27 C29 N30 C31 179.7(5) .
C27 C29 C34 C33 -178.6(5) .
C28 C22 C23 C24 2.4(6) .
C28 C27 C29 N30 171.5(5) .
C28 C27 C29 C34 -11.3(8) .
C29 C27 C28 C22 174.4(4) .
C29 N30 C31 C32 -1.6(10) .
N30 C29 C34 C33 -1.5(9) .
N30 C31 C32 C33 -0.3(10) .
N30 C31 C32 C35 -178.8(6) .
C31 C32 C33 C34 1.4(9) .
C31 C32 C35 O1 171.8(5) .
C31 C32 C35 O2 -7.4(8) .
C32 C33 C34 C29 -0.5(9) .
C32 C35 O1 Ni1 -173.9(3) .
C33 C32 C35 O1 -6.6(8) .
C33 C32 C35 O2 174.2(5) .
C34 C29 N30 C31 2.5(8) .
C35 C32 C33 C34 179.8(5) .
C37 C38 C39 C40 -0.8(13) .
C37 C42 N6 C36 1.2(6) .
C37 C42 N6 C43 -177.9(5) .
C38 C37 C42 C41 -2.2(10) .
C38 C37 C42 N6 177.7(6) .
C38 C37 N5 C36 -178.0(7) .
C38 C37 N5 Ni1 0.8(10) .
C38 C39 C40 C41 -0.2(15) .
C39 C40 C41 C42 0.0(13) .
C40 C41 C42 C37 1.2(11) .
C40 C41 C42 N6 -178.7(7) .
C41 C42 N6 C36 -178.9(7) .
C41 C42 N6 C43 1.9(11) .
C42 C37 C38 C39 1.9(11) .
C42 C37 N5 C36 0.8(6) .
C42 C37 N5 Ni1 179.6(4) .
C43 C44 C45 C46 -1.3(9) .
C44 C43 C48 C47 0.1(8) .
C44 C43 N6 C36 37.2(8) .
C44 C43 N6 C42 -143.9(6) .
C44 C45 C46 C47 1.6(9) .
C44 C45 C46 N7 178.7(5) .
C45 C46 C47 C48 -1.1(8) .
C45 C46 N7 C49 132.0(6) .
C45 C46 N7 C51 -46.7(8) .
C46 C47 C48 C43 0.3(8) .
C47 C46 N7 C49 -51.0(8) .
C47 C46 N7 C51 130.3(6) .
C48 C43 C44 C45 0.5(9) .
C48 C43 N6 C36 -139.5(5) .
C48 C43 N6 C42 39.4(8) .
C50 C51 C52 C53 1.4(8) .
C50 C51 N7 C46 -180.0(5) .
C50 C51 N7 C49 1.1(6) .
C51 C50 C55 C54 -0.9(9) .
C51 C50 N8 C49 0.5(6) .
C51 C52 C53 C54 -4.4(9) .
C52 C51 N7 C46 -3.1(9) .
C52 C51 N7 C49 178.0(6) .
C52 C53 C54 C55 4.9(10) .
C53 C54 C55 C50 -2.1(10) .
C55 C50 C51 C52 1.2(8) .
C55 C50 C51 N7 178.5(5) .
C55 C50 N8 C49 -178.9(6) .
N1 C0AA C2 C1AA -178.7(5) .
N1 C0AA C6 C5 179.6(4) .
N1 C0AA C6 N2 -0.4(5) .
N1 C7 N2 C6 -1.5(5) .
N1 C7 N2 C9 -176.0(4) .
N2 C7 N1 C0AA 1.2(5) .
N2 C7 N1 Ni2 176.8(3) 1_545
N2 C9 C10 C11 179.9(4) .
N3 C12 C13 C8 -178.5(4) .
N3 C14 N4 C16 0.4(5) .
N3 C14 N4 Ni2 -176.1(3) .
N3 C15 C16 C17 -178.6(4) .
N3 C15 C16 N4 0.4(5) .
N3 C15 C20 C19 178.8(5) .
N4 C14 N3 C12 -178.9(4) .
N4 C14 N3 C15 -0.2(5) .
N4 C16 C17 C18 -179.1(5) .
N5 C36 N6 C42 -0.8(6) .
N5 C36 N6 C43 178.4(5) .
N5 C37 C38 C39 -179.4(7) .
N5 C37 C42 C41 178.9(6) .
N5 C37 C42 N6 -1.3(6) .
N6 C36 N5 C37 0.0(6) .
N6 C36 N5 Ni1 -178.9(3) .
N6 C43 C44 C45 -176.2(5) .
N6 C43 C48 C47 176.7(5) .
N7 C46 C47 C48 -178.2(5) .
N7 C49 N8 C50 0.2(6) .
N7 C51 C52 C53 -175.1(6) .
N8 C49 N7 C46 -179.8(5) .
N8 C49 N7 C51 -0.9(6) .
N8 C50 C51 C52 -178.3(5) .
N8 C50 C51 N7 -1.1(6) .
N8 C50 C55 C54 178.5(6) .
O2 C35 O1 Ni1 5.2(8) .
O3 C21 C22 C23 167.5(4) .
O3 C21 C22 C28 -14.6(6) .
O3 C21 O4 Ni2 1.1(4) .
O4 C21 C22 C23 -11.1(6) .
O4 C21 C22 C28 166.8(4) .
O4 C21 O3 Ni2 -1.1(4) .
O6 C25 O5 Ni2 13.3(6) 1_655
