#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:19:33 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/88/7238828.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_7238828
loop_
_publ_author_name
'Lin, Jian-Wen'
'Thanasekaran, Pounraj'
'Chang, Jing-Shang'
'Wu, Jing-Yun'
'Lai, Long-Li'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Host--guest key--lock hydrogen-bonding interactions: a rare case in the
 design of a V-shaped polycarboxylate Ni(ii)-based chiral coordination
 polymer
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9798
_journal_paper_doi               10.1039/c3ce41047a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C74 H80 N12 Ni3 O27'
_chemical_formula_weight         1745.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                94.012(2)
_cell_angle_beta                 106.478(2)
_cell_angle_gamma                106.321(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0719(6)
_cell_length_b                   15.3456(6)
_cell_length_c                   21.2185(9)
_cell_measurement_reflns_used    5212
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.02
_cell_measurement_theta_min      2.20
_cell_volume                     3864.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49246
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.387
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         13504
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0976
_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)+(0.1953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2334
_refine_ls_wR_factor_ref         0.2976
_reflns_number_gt                7247
_reflns_number_total             13504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41047a.txt
_cod_data_source_block           cpd_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238828
_refine_ls_special_details
;
Because of the relatively poor crystal quality and systematic errors, 
it is not possible to improve the large residual electron density and 
the slightly high R factors. 
;
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.39326(7) 0.65098(6) -0.36032(4) 0.0228(3) Uani 1 1 d . . .
Ni2 Ni 0.39280(8) 0.83443(6) 0.35920(4) 0.0283(3) Uani 1 1 d . . .
Ni3 Ni 0.41688(9) 1.17284(6) 0.11005(5) 0.0356(3) Uani 1 1 d . . .
O1 O -0.8744(5) 0.1799(4) -0.3460(3) 0.0452(15) Uani 1 1 d . . .
O2 O -0.5504(5) 0.3599(3) -0.4355(3) 0.0385(14) Uani 1 1 d . . .
O3 O -0.6567(4) 0.4466(3) -0.4751(2) 0.0303(12) Uani 1 1 d . . .
O4 O -0.5102(4) 0.5493(3) -0.3388(2) 0.0264(11) Uani 1 1 d . . .
O5 O -0.6402(5) 0.6121(3) -0.3274(3) 0.0423(14) Uani 1 1 d . . .
O6 O -0.7262(7) 0.1812(6) -0.1030(3) 0.096(3) Uani 1 1 d . A .
O7A O -0.8650(11) 0.1053(9) -0.0681(6) 0.062(4) Uiso 0.55 1 d PD A 1
O7B O -0.8429(14) 0.0738(10) -0.0736(7) 0.060(4) Uiso 0.45 1 d PD A 2
O8 O -1.0458(7) -0.0031(5) -0.1091(3) 0.089(3) Uani 1 1 d . . .
H101 H -0.9670 0.0342 -0.0849 0.133 Uiso 1 1 d R . .
O9 O -1.1868(6) -0.0457(4) -0.2003(4) 0.0642(19) Uani 1 1 d . . .
O10 O 0.9073(5) 1.2946(4) 0.3566(3) 0.0548(17) Uani 1 1 d . . .
O11 O 0.5431(5) 1.1335(4) 0.4241(3) 0.0441(14) Uani 1 1 d . . .
O12 O 0.6443(5) 1.0503(3) 0.4773(2) 0.0399(13) Uani 1 1 d . . .
O13 O 0.5115(4) 0.9380(3) 0.3406(2) 0.0307(12) Uani 1 1 d . . .
O14 O 0.6333(5) 0.8705(4) 0.3202(3) 0.0447(14) Uani 1 1 d . . .
O15 O 0.5879(5) 1.2346(4) 0.1571(3) 0.0422(14) Uani 1 1 d . B .
O16A O 0.6218(9) 1.3367(7) 0.0904(5) 0.043(3) Uiso 0.57 1 d PD B 1
O16B O 0.6476(13) 1.3083(10) 0.0816(6) 0.047(4) Uiso 0.43 1 d PD B 2
O17A O 0.7869(12) 1.4554(9) 0.0808(6) 0.082(4) Uiso 0.60 1 d P C 1
H10A H 0.7361 1.4035 0.0717 0.122 Uiso 0.60 1 d PR C 1
O17B O 0.7490(13) 1.4847(11) 0.0956(7) 0.050(4) Uiso 0.40 1 d P D 2
H10B H 0.6988 1.4307 0.0886 0.076 Uiso 0.40 1 d PR D 2
O18A O 0.9605(12) 1.5102(10) 0.1258(7) 0.092(4) Uiso 0.60 1 d P C 1
O18B O 0.910(2) 1.5637(19) 0.1502(12) 0.129(9) Uiso 0.40 1 d P D 2
O19 O -0.4709(4) 0.7488(3) -0.3306(2) 0.0300(12) Uani 1 1 d . . .
H104 H -0.5417 0.7225 -0.3428 0.045 Uiso 1 1 d R . .
H103 H -0.4333 0.7519 -0.2938 0.045 Uiso 1 1 d R . .
O20 O -0.5113(4) 0.6279(3) -0.4525(2) 0.0279(11) Uani 1 1 d . . .
H105 H -0.5108 0.6321 -0.4921 0.042 Uiso 1 1 d R . .
H106 H -0.5595 0.5736 -0.4621 0.042 Uiso 1 1 d R . .
O21 O -0.3444(4) 0.5410(3) -0.3963(2) 0.0312(12) Uani 1 1 d . . .
H107 H -0.3257 0.5418 -0.4328 0.047 Uiso 1 1 d R . .
H108 H -0.4028 0.4923 -0.4047 0.047 Uiso 1 1 d R . .
O22 O 0.4643(4) 0.7358(3) 0.3346(2) 0.0357(13) Uani 1 1 d . . .
H109 H 0.5223 0.7695 0.3273 0.054 Uiso 1 1 d R . .
H110 H 0.4808 0.7008 0.3624 0.054 Uiso 1 1 d R . .
O23 O 0.5092(4) 0.8659(3) 0.4560(2) 0.0347(12) Uani 1 1 d . . .
H111 H 0.5450 0.9229 0.4599 0.052 Uiso 1 1 d R . .
H112 H 0.4834 0.8562 0.4880 0.052 Uiso 1 1 d R . .
O24 O 0.3406(4) 0.9473(3) 0.3885(2) 0.0385(13) Uani 1 1 d . . .
H113 H 0.3444 0.9516 0.4294 0.058 Uiso 1 1 d R . .
H114 H 0.2746 0.9436 0.3637 0.058 Uiso 1 1 d R . .
O25 O 0.3902(5) 1.1535(3) 0.2008(2) 0.0417(14) Uani 1 1 d . . .
H115 H 0.3347 1.1058 0.1973 0.063 Uiso 1 1 d R . .
H116 H 0.4496 1.1620 0.2276 0.063 Uiso 1 1 d R . .
O26 O 0.2420(5) 1.1072(4) 0.0645(3) 0.0560(16) Uani 1 1 d . . .
H117 H 0.1879 1.0786 0.0795 0.084 Uiso 1 1 d R . .
H118 H 0.2237 1.0801 0.0237 0.084 Uiso 1 1 d R . .
O27 O 0.4335(5) 1.1826(4) 0.0164(2) 0.0446(14) Uani 1 1 d . . .
H119 H 0.5011 1.2168 0.0229 0.067 Uiso 1 1 d R . .
H120 H 0.3901 1.1851 -0.0212 0.067 Uiso 1 1 d R . .
N1 N -0.0405(7) 0.7037(5) -0.0784(3) 0.064(2) Uani 1 1 d . . .
N2 N 0.0909(7) 0.7454(5) 0.0589(3) 0.053(2) Uani 1 1 d . . .
N3 N -0.2752(5) 0.6654(4) -0.2693(3) 0.0341(15) Uani 1 1 d . . .
N4 N 0.2863(5) 0.8071(4) 0.2615(3) 0.0365(16) Uani 1 1 d . . .
N5 N -0.0716(5) 0.9329(4) -0.4751(3) 0.0256(14) Uani 1 1 d . . .
N6 N -0.2826(5) 0.7449(4) -0.3944(3) 0.0266(14) Uani 1 1 d . . .
N7 N 0.4511(6) 0.7733(4) 0.1077(3) 0.0462(19) Uani 1 1 d . . .
N8 N 0.4252(7) 0.5833(4) 0.1152(3) 0.051(2) Uani 1 1 d . . .
N9 N 0.4441(6) 1.0453(4) 0.1046(3) 0.0421(17) Uani 1 1 d . . .
N10 N 0.3976(6) 0.3043(4) 0.1156(3) 0.0427(17) Uani 1 1 d . . .
N11 N 0.0701(6) 0.5693(6) 0.4785(5) 0.078(3) Uani 1 1 d . . .
N12 N 0.2784(6) 0.7454(4) 0.3927(3) 0.0361(16) Uani 1 1 d . . .
C1 C -0.8080(6) 0.2709(5) -0.3380(3) 0.0320(18) Uani 1 1 d . . .
C2 C -0.7464(6) 0.2870(5) -0.3817(3) 0.0281(17) Uani 1 1 d . . .
H2 H -0.7461 0.2381 -0.4101 0.034 Uiso 1 1 calc R . .
C3 C -0.6849(6) 0.3766(5) -0.3830(3) 0.0248(16) Uani 1 1 d . . .
C4 C -0.6831(6) 0.4495(5) -0.3391(3) 0.0247(16) Uani 1 1 d . . .
C5 C -0.7469(7) 0.4311(5) -0.2969(4) 0.039(2) Uani 1 1 d . . .
H5 H -0.7473 0.4796 -0.2682 0.047 Uiso 1 1 calc R . .
C6 C -0.8113(7) 0.3412(5) -0.2960(4) 0.039(2) Uani 1 1 d . . .
H6 H -0.8548 0.3297 -0.2678 0.047 Uiso 1 1 calc R . .
C7 C -0.6266(6) 0.3956(5) -0.4352(3) 0.0251(16) Uani 1 1 d . . .
C8 C -0.6074(6) 0.5452(5) -0.3352(3) 0.0286(17) Uani 1 1 d . . .
C9 C -0.9162(7) 0.1447(5) -0.2968(4) 0.036(2) Uani 1 1 d . . .
C10 C -0.8563(7) 0.1545(5) -0.2304(4) 0.041(2) Uani 1 1 d . . .
H10 H -0.7822 0.1929 -0.2151 0.049 Uiso 1 1 calc R . .
C11 C -0.9014(7) 0.1100(5) -0.1859(4) 0.039(2) Uani 1 1 d . A .
C12 C -1.0163(8) 0.0525(5) -0.2087(4) 0.043(2) Uani 1 1 d . . .
C13 C -1.0755(8) 0.0428(6) -0.2756(4) 0.050(2) Uani 1 1 d . . .
H13 H -1.1503 0.0057 -0.2912 0.059 Uiso 1 1 calc R . .
C14 C -1.0273(8) 0.0866(5) -0.3208(4) 0.046(2) Uani 1 1 d . . .
H14 H -1.0683 0.0773 -0.3657 0.055 Uiso 1 1 calc R . .
C15 C -0.8228(9) 0.1269(7) -0.1147(4) 0.057(3) Uani 1 1 d D . .
C16 C -1.0889(9) -0.0025(6) -0.1711(5) 0.048(2) Uani 1 1 d . . .
C17 C 0.8330(7) 1.2057(5) 0.3507(4) 0.038(2) Uani 1 1 d . . .
C18 C 0.7615(7) 1.1962(5) 0.3875(4) 0.040(2) Uani 1 1 d . . .
H18 H 0.7611 1.2471 0.4138 0.047 Uiso 1 1 calc R . .
C19 C 0.6884(6) 1.1084(5) 0.3850(3) 0.0298(17) Uani 1 1 d . . .
C20 C 0.6886(6) 1.0326(5) 0.3434(3) 0.0292(17) Uani 1 1 d . . .
C21 C 0.7646(7) 1.0469(6) 0.3085(4) 0.039(2) Uani 1 1 d . . .
H21 H 0.7674 0.9972 0.2820 0.047 Uiso 1 1 calc R . .
C22 C 0.8371(7) 1.1343(6) 0.3122(4) 0.045(2) Uani 1 1 d . . .
H22 H 0.8879 1.1432 0.2883 0.054 Uiso 1 1 calc R . .
C23 C 0.6183(7) 1.0959(5) 0.4316(4) 0.0357(19) Uani 1 1 d . . .
C24 C 0.6057(7) 0.9404(5) 0.3350(3) 0.0304(17) Uani 1 1 d . . .
C25 C 0.8900(7) 1.3357(6) 0.3006(4) 0.041(2) Uani 1 1 d . . .
C26 C 0.7876(7) 1.3033(5) 0.2493(4) 0.0389(19) Uani 1 1 d . . .
H26 H 0.7307 1.2534 0.2528 0.047 Uiso 1 1 calc R . .
C27 C 0.7703(7) 1.3452(5) 0.1928(4) 0.039(2) Uani 1 1 d . B .
C28 C 0.8567(9) 1.4213(6) 0.1894(4) 0.065(3) Uani 1 1 d . . .
C29 C 0.9571(9) 1.4513(7) 0.2439(5) 0.072(3) Uani 1 1 d . . .
H29 H 1.0144 1.5027 0.2428 0.086 Uiso 1 1 calc R . .
C30 C 0.9733(9) 1.4079(6) 0.2982(5) 0.062(3) Uani 1 1 d . . .
H30 H 1.0411 1.4283 0.3328 0.075 Uiso 1 1 calc R C .
C31 C 0.6549(8) 1.2990(6) 0.1419(4) 0.045(2) Uani 1 1 d D . .
C32A C 0.8735(17) 1.4652(12) 0.1307(9) 0.062(5) Uiso 0.60 1 d P C 1
C32B C 0.836(2) 1.4896(17) 0.1410(12) 0.052(6) Uiso 0.40 1 d P D 2
C33A C -0.0194(15) 0.6312(10) -0.0411(7) 0.044(4) Uiso 0.60 1 d P E 1
H33A H 0.0520 0.6230 -0.0402 0.053 Uiso 0.60 1 calc PR E 1
H33B H -0.0789 0.5732 -0.0598 0.053 Uiso 0.60 1 calc PR E 1
C34A C -0.0171(14) 0.6703(11) 0.0338(7) 0.051(4) Uiso 0.60 1 d P E 1
H34A H -0.0798 0.6932 0.0315 0.061 Uiso 0.60 1 calc PR E 1
H34B H -0.0191 0.6228 0.0617 0.061 Uiso 0.60 1 calc PR E 1
C35A C 0.0673(17) 0.8203(12) 0.0220(9) 0.057(5) Uiso 0.60 1 d P E 1
H35A H 0.1260 0.8787 0.0406 0.068 Uiso 0.60 1 calc PR E 1
H35B H -0.0047 0.8271 0.0210 0.068 Uiso 0.60 1 calc PR E 1
C36A C 0.0660(14) 0.7789(10) -0.0547(7) 0.049(4) Uiso 0.60 1 d P E 1
H36A H 0.0672 0.8255 -0.0833 0.059 Uiso 0.60 1 calc PR E 1
H36B H 0.1293 0.7564 -0.0518 0.059 Uiso 0.60 1 calc PR E 1
C33B C -0.062(2) 0.6355(15) -0.0333(11) 0.044(6) Uiso 0.40 1 d P E 2
H33C H -0.1290 0.6361 -0.0226 0.053 Uiso 0.40 1 calc PR E 2
H33D H -0.0758 0.5745 -0.0565 0.053 Uiso 0.40 1 calc PR E 2
C34B C 0.0262(19) 0.6527(13) 0.0251(10) 0.037(5) Uiso 0.40 1 d P E 2
H34C H 0.0789 0.6239 0.0159 0.044 Uiso 0.40 1 calc PR E 2
H34D H -0.0037 0.6201 0.0567 0.044 Uiso 0.40 1 calc PR E 2
C35B C 0.103(2) 0.8152(14) 0.0146(10) 0.032(5) Uiso 0.40 1 d P E 2
H35C H 0.1115 0.8738 0.0393 0.039 Uiso 0.40 1 calc PR E 2
H35D H 0.1727 0.8214 0.0047 0.039 Uiso 0.40 1 calc PR E 2
C36B C 0.021(3) 0.8009(19) -0.0430(14) 0.075(8) Uiso 0.40 1 d P E 2
H36C H 0.0533 0.8352 -0.0732 0.090 Uiso 0.40 1 calc PR E 2
H36D H -0.0337 0.8277 -0.0349 0.090 Uiso 0.40 1 calc PR E 2
C37 C -0.2622(7) 0.5937(6) -0.2368(4) 0.046(2) Uani 1 1 d . E .
H37 H -0.3079 0.5346 -0.2578 0.055 Uiso 1 1 calc R . .
C38 C -0.1869(7) 0.6031(6) -0.1760(4) 0.048(2) Uani 1 1 d . . .
H38 H -0.1836 0.5512 -0.1564 0.058 Uiso 1 1 calc R E .
C39 C -0.1142(8) 0.6889(6) -0.1424(4) 0.048(2) Uani 1 1 d . E .
C40 C -0.1253(8) 0.7611(6) -0.1768(4) 0.057(3) Uani 1 1 d . . .
H40 H -0.0783 0.8205 -0.1577 0.069 Uiso 1 1 calc R E .
C41 C -0.2031(7) 0.7472(6) -0.2379(4) 0.044(2) Uani 1 1 d . E .
H41 H -0.2060 0.7980 -0.2590 0.053 Uiso 1 1 calc R . .
C42 C 0.2179(7) 0.7213(6) 0.2312(4) 0.048(2) Uani 1 1 d . E .
H42 H 0.2162 0.6740 0.2564 0.057 Uiso 1 1 calc R . .
C43 C 0.1526(8) 0.7004(6) 0.1673(4) 0.060(3) Uani 1 1 d . . .
H43 H 0.1063 0.6402 0.1504 0.072 Uiso 1 1 calc R E .
C44 C 0.1526(7) 0.7664(6) 0.1260(4) 0.040(2) Uani 1 1 d . E .
C45 C 0.2228(7) 0.8553(6) 0.1567(4) 0.045(2) Uani 1 1 d . . .
H45 H 0.2268 0.9035 0.1324 0.054 Uiso 1 1 calc R E .
C46 C 0.2856(7) 0.8714(6) 0.2228(4) 0.040(2) Uani 1 1 d . E .
H46 H 0.3307 0.9313 0.2418 0.047 Uiso 1 1 calc R . .
C47 C 0.0297(6) 0.9194(5) -0.4830(4) 0.0283(17) Uani 1 1 d . . .
H47A H 0.0118 0.8829 -0.5262 0.034 Uiso 1 1 calc R . .
H47B H 0.0596 0.8860 -0.4490 0.034 Uiso 1 1 calc R . .
C48 C 0.1184(6) 1.0118(5) -0.4774(4) 0.0316(18) Uani 1 1 d . . .
H48A H 0.1435 1.0451 -0.4324 0.038 Uiso 1 1 calc R . .
H48B H 0.1828 1.0012 -0.4867 0.038 Uiso 1 1 calc R . .
C49 C -0.1842(6) 0.7367(5) -0.3974(4) 0.0366(19) Uani 1 1 d . . .
H49 H -0.1623 0.6884 -0.3800 0.044 Uiso 1 1 calc R . .
C50 C -0.1145(6) 0.7947(5) -0.4243(4) 0.037(2) Uani 1 1 d . . .
H50 H -0.0489 0.7835 -0.4260 0.045 Uiso 1 1 calc R . .
C51 C -0.1398(6) 0.8705(5) -0.4494(3) 0.0274(17) Uani 1 1 d . . .
C52 C -0.2427(7) 0.8776(5) -0.4477(4) 0.038(2) Uani 1 1 d . . .
H52 H -0.2674 0.9244 -0.4658 0.046 Uiso 1 1 calc R . .
C53 C -0.3083(7) 0.8168(5) -0.4199(4) 0.0349(19) Uani 1 1 d . . .
H53 H -0.3751 0.8256 -0.4185 0.042 Uiso 1 1 calc R . .
C54 C 0.3563(8) 0.7007(6) 0.0618(4) 0.055(3) Uani 1 1 d . . .
H54A H 0.3334 0.7211 0.0193 0.066 Uiso 1 1 calc R . .
H54B H 0.2934 0.6881 0.0792 0.066 Uiso 1 1 calc R . .
C55 C 0.3856(10) 0.6149(6) 0.0518(4) 0.070(3) Uani 1 1 d . . .
H55A H 0.3201 0.5671 0.0224 0.084 Uiso 1 1 calc R . .
H55B H 0.4439 0.6261 0.0307 0.084 Uiso 1 1 calc R . .
C56 C 0.5181(9) 0.6545(6) 0.1627(5) 0.068(3) Uani 1 1 d . . .
H56A H 0.5841 0.6638 0.1485 0.082 Uiso 1 1 calc R . .
H56B H 0.5344 0.6341 0.2057 0.082 Uiso 1 1 calc R . .
C57 C 0.4948(9) 0.7444(6) 0.1704(4) 0.055(3) Uani 1 1 d . . .
H57A H 0.4413 0.7388 0.1947 0.066 Uiso 1 1 calc R . .
H57B H 0.5639 0.7915 0.1967 0.066 Uiso 1 1 calc R . .
C58 C 0.3969(8) 0.9812(5) 0.0504(4) 0.046(2) Uani 1 1 d . . .
H58 H 0.3605 0.9980 0.0110 0.056 Uiso 1 1 calc R . .
C59 C 0.3981(8) 0.8924(5) 0.0484(4) 0.046(2) Uani 1 1 d . . .
H59 H 0.3628 0.8511 0.0087 0.055 Uiso 1 1 calc R . .
C60 C 0.4522(7) 0.8635(5) 0.1058(4) 0.037(2) Uani 1 1 d . . .
C61 C 0.5121(8) 0.9328(6) 0.1605(4) 0.047(2) Uani 1 1 d . . .
H61 H 0.5571 0.9203 0.1990 0.056 Uiso 1 1 calc R . .
C62 C 0.5043(8) 1.0190(5) 0.1571(4) 0.048(2) Uani 1 1 d . . .
H62 H 0.5447 1.0634 0.1948 0.058 Uiso 1 1 calc R . .
C63 C 0.4587(8) 0.3675(5) 0.1687(4) 0.044(2) Uani 1 1 d . . .
H63 H 0.4954 0.3484 0.2070 0.052 Uiso 1 1 calc R . .
C64 C 0.4710(8) 0.4593(5) 0.1705(4) 0.048(2) Uani 1 1 d . . .
H64 H 0.5155 0.5003 0.2094 0.058 Uiso 1 1 calc R . .
C65 C 0.4183(7) 0.4921(5) 0.1153(4) 0.041(2) Uani 1 1 d . . .
C66 C 0.3522(7) 0.4243(5) 0.0588(4) 0.045(2) Uani 1 1 d . . .
H66 H 0.3140 0.4408 0.0197 0.054 Uiso 1 1 calc R . .
C67 C 0.3451(8) 0.3342(5) 0.0621(4) 0.045(2) Uani 1 1 d . . .
H67 H 0.3005 0.2908 0.0244 0.053 Uiso 1 1 calc R . .
C68 C -0.0423(8) 0.5706(6) 0.4761(5) 0.060(3) Uani 1 1 d . . .
H68A H -0.0382 0.6063 0.5168 0.071 Uiso 1 1 calc R . .
H68B H -0.0720 0.5998 0.4391 0.071 Uiso 1 1 calc R . .
C69 C -0.1156(8) 0.4791(7) 0.4683(6) 0.073(3) Uani 1 1 d . . .
H69A H -0.1257 0.4455 0.4254 0.088 Uiso 1 1 calc R . .
H69B H -0.1886 0.4813 0.4693 0.088 Uiso 1 1 calc R . .
C70 C 0.3113(7) 0.6899(6) 0.4328(5) 0.050(2) Uani 1 1 d . . .
H70 H 0.3851 0.6897 0.4417 0.060 Uiso 1 1 calc R . .
C71 C 0.2460(8) 0.6329(6) 0.4622(5) 0.058(3) Uani 1 1 d . . .
H71 H 0.2765 0.5963 0.4902 0.070 Uiso 1 1 calc R . .
C72 C 0.1352(7) 0.6281(6) 0.4515(4) 0.045(2) Uani 1 1 d . . .
C73 C 0.0987(8) 0.6869(7) 0.4093(5) 0.067(3) Uani 1 1 d . . .
H73 H 0.0251 0.6881 0.3994 0.081 Uiso 1 1 calc R . .
C74 C 0.1709(7) 0.7424(6) 0.3825(5) 0.054(2) Uani 1 1 d . . .
H74 H 0.1439 0.7811 0.3552 0.064 Uiso 1 1 calc 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_1
_geom_angle_site_symmetry_3
O4 Ni1 O20 85.35(18) . .
O4 Ni1 N3 92.9(2) . .
O20 Ni1 N3 176.3(2) . .
O4 Ni1 N6 172.7(2) . .
O20 Ni1 N6 88.6(2) . .
N3 Ni1 N6 93.0(2) . .
O4 Ni1 O21 84.40(19) . .
O20 Ni1 O21 87.30(18) . .
N3 Ni1 O21 89.3(2) . .
N6 Ni1 O21 91.3(2) . .
O4 Ni1 O19 88.43(18) . .
O20 Ni1 O19 86.36(18) . .
N3 Ni1 O19 96.9(2) . .
N6 Ni1 O19 95.3(2) . .
O21 Ni1 O19 170.79(19) . .
O13 Ni2 N12 170.0(2) . .
O13 Ni2 N4 93.1(2) . .
N12 Ni2 N4 94.1(3) . .
O13 Ni2 O22 92.1(2) . .
N12 Ni2 O22 94.9(2) . .
N4 Ni2 O22 89.5(2) . .
O13 Ni2 O23 83.58(19) . .
N12 Ni2 O23 89.4(2) . .
N4 Ni2 O23 176.4(2) . .
O22 Ni2 O23 89.29(19) . .
O13 Ni2 O24 81.7(2) . .
N12 Ni2 O24 90.8(2) . .
N4 Ni2 O24 94.6(2) . .
O22 Ni2 O24 172.8(2) . .
O23 Ni2 O24 86.35(19) . .
O27 Ni3 O15 92.5(2) . .
O27 Ni3 O25 175.6(2) . .
O15 Ni3 O25 91.2(2) . .
O27 Ni3 N9 89.3(2) . .
O15 Ni3 N9 89.0(2) . .
O25 Ni3 N9 88.3(2) . .
O27 Ni3 N10 89.6(2) . 1_565
O15 Ni3 N10 88.5(2) . 1_565
O25 Ni3 N10 93.0(2) . 1_565
N9 Ni3 N10 177.2(3) . 1_565
O27 Ni3 O26 89.1(2) . .
O15 Ni3 O26 178.1(2) . .
O25 Ni3 O26 87.2(2) . .
N9 Ni3 O26 90.0(3) . .
N10 Ni3 O26 92.5(3) 1_565 .
C9 O1 C1 122.5(6) . .
C8 O4 Ni1 130.7(4) . .
C25 O10 C17 116.1(6) . .
C24 O13 Ni2 130.2(5) . .
C31 O15 Ni3 128.8(5) . .
C39 N1 C33A 124.6(9) . .
C39 N1 C36A 122.8(9) . .
C33A N1 C36A 104.4(10) . .
C39 N1 C33B 119.8(11) . .
C33A N1 C33B 25.2(10) . .
C36A N1 C33B 117.1(12) . .
C39 N1 C36B 119.1(13) . .
C33A N1 C36B 116.3(13) . .
C36A N1 C36B 32.7(12) . .
C33B N1 C36B 114.1(15) . .
C44 N2 C34B 123.3(10) . .
C44 N2 C34A 121.3(8) . .
C34B N2 C34A 29.8(8) . .
C44 N2 C35B 121.0(10) . .
C34B N2 C35B 114.9(12) . .
C34A N2 C35B 113.6(11) . .
C44 N2 C35A 119.6(9) . .
C34B N2 C35A 115.7(11) . .
C34A N2 C35A 103.1(11) . .
C35B N2 C35A 21.7(11) . .
C41 N3 C37 114.6(6) . .
C41 N3 Ni1 121.5(5) . .
C37 N3 Ni1 123.8(5) . .
C46 N4 C42 114.9(7) . .
C46 N4 Ni2 122.3(5) . .
C42 N4 Ni2 122.6(5) . .
C51 N5 C47 120.9(5) . .
C51 N5 C48 120.6(5) . 2_574
C47 N5 C48 112.7(5) . 2_574
C53 N6 C49 114.6(6) . .
C53 N6 Ni1 121.4(5) . .
C49 N6 Ni1 123.8(4) . .
C60 N7 C57 120.3(6) . .
C60 N7 C54 118.3(6) . .
C57 N7 C54 112.0(6) . .
C65 N8 C56 120.4(7) . .
C65 N8 C55 119.4(7) . .
C56 N8 C55 111.7(7) . .
C62 N9 C58 114.2(7) . .
C62 N9 Ni3 122.2(5) . .
C58 N9 Ni3 123.4(5) . .
C63 N10 C67 116.3(6) . .
C63 N10 Ni3 120.0(5) . 1_545
C67 N10 Ni3 122.0(5) . 1_545
C72 N11 C68 122.8(7) . .
C72 N11 C69 122.7(7) . 2_566
C68 N11 C69 111.3(7) . 2_566
C70 N12 C74 114.0(7) . .
C70 N12 Ni2 119.6(6) . .
C74 N12 Ni2 126.1(5) . .
C6 C1 C2 121.8(7) . .
C6 C1 O1 123.6(7) . .
C2 C1 O1 114.2(6) . .
C1 C2 C3 119.7(7) . .
C2 C3 C4 120.0(6) . .
C2 C3 C7 120.0(6) . .
C4 C3 C7 119.9(6) . .
C5 C4 C3 118.8(6) . .
C5 C4 C8 120.8(6) . .
C3 C4 C8 120.3(6) . .
C4 C5 C6 121.8(7) . .
C1 C6 C5 117.9(7) . .
O3 C7 O2 124.1(6) . .
O3 C7 C3 117.4(6) . .
O2 C7 C3 118.4(6) . .
O5 C8 O4 125.5(7) . .
O5 C8 C4 120.0(7) . .
O4 C8 C4 114.5(6) . .
C10 C9 O1 126.4(8) . .
C10 C9 C14 119.3(7) . .
O1 C9 C14 114.0(7) . .
C11 C10 C9 122.9(8) . .
C10 C11 C12 118.9(7) . .
C10 C11 C15 116.0(7) . .
C12 C11 C15 125.1(7) . .
C13 C12 C11 117.8(7) . .
C13 C12 C16 111.6(8) . .
C11 C12 C16 130.6(8) . .
C12 C13 C14 122.5(8) . .
C9 C14 C13 118.6(8) . .
O6 C15 O7B 119.4(11) . .
O6 C15 O7A 122.1(10) . .
O7B C15 O7A 29.5(8) . .
O6 C15 C11 116.6(7) . .
O7B C15 C11 121.9(11) . .
O7A C15 C11 118.8(10) . .
O9 C16 O8 120.6(8) . .
O9 C16 C12 119.9(8) . .
O8 C16 C12 119.5(9) . .
C22 C17 C18 122.7(8) . .
C22 C17 O10 120.4(8) . .
C18 C17 O10 116.9(7) . .
C17 C18 C19 119.0(7) . .
C18 C19 C20 119.4(7) . .
C18 C19 C23 119.0(7) . .
C20 C19 C23 121.3(6) . .
C21 C20 C19 118.5(7) . .
C21 C20 C24 120.5(7) . .
C19 C20 C24 120.9(7) . .
C20 C21 C22 121.1(8) . .
C17 C22 C21 119.2(8) . .
O11 C23 O12 124.9(7) . .
O11 C23 C19 119.0(6) . .
O12 C23 C19 116.0(6) . .
O13 C24 O14 125.1(7) . .
O13 C24 C20 117.0(6) . .
O14 C24 C20 117.8(7) . .
C30 C25 O10 117.6(8) . .
C30 C25 C26 121.9(8) . .
O10 C25 C26 120.5(7) . .
C27 C26 C25 120.4(8) . .
C26 C27 C28 118.6(8) . .
C26 C27 C31 112.7(7) . .
C28 C27 C31 128.8(7) . .
C27 C28 C29 117.8(8) . .
C27 C28 C32A 130.0(11) . .
C29 C28 C32A 110.5(11) . .
C27 C28 C32B 122.4(13) . .
C29 C28 C32B 117.2(12) . .
C32A C28 C32B 29.2(9) . .
C30 C29 C28 122.6(9) . .
C25 C30 C29 118.7(9) . .
O15 C31 O16B 122.6(10) . .
O15 C31 O16A 121.3(9) . .
O16B C31 O16A 30.0(7) . .
O15 C31 C27 117.9(6) . .
O16B C31 C27 115.5(10) . .
O16A C31 C27 119.6(8) . .
O18A C32A O17A 115.6(17) . .
O18A C32A C28 126.5(17) . .
O17A C32A C28 117.9(16) . .
O18B C32B O17B 113(2) . .
O18B C32B C28 118(2) . .
O17B C32B C28 129(2) . .
N1 C33A C34A 102.6(11) . .
N2 C34A C33A 102.8(12) . .
N2 C35A C36A 100.2(11) . .
N1 C36A C35A 102.1(12) . .
C34B C33B N1 113.1(18) . .
C33B C34B N2 121.6(17) . .
C36B C35B N2 118(2) . .
C35B C36B N1 119(2) . .
C38 C37 N3 124.1(8) . .
C37 C38 C39 121.1(8) . .
N1 C39 C40 121.7(8) . .
N1 C39 C38 123.8(8) . .
C40 C39 C38 114.4(7) . .
C41 C40 C39 121.7(8) . .
N3 C41 C40 124.0(8) . .
C43 C42 N4 124.2(8) . .
C42 C43 C44 121.5(8) . .
N2 C44 C43 122.5(8) . .
N2 C44 C45 122.7(7) . .
C43 C44 C45 114.8(7) . .
C46 C45 C44 120.1(8) . .
N4 C46 C45 124.4(8) . .
N5 C47 C48 110.9(6) . .
N5 C48 C47 110.4(6) 2_574 .
N6 C49 C50 124.2(6) . .
C49 C50 C51 121.2(7) . .
N5 C51 C52 121.5(6) . .
N5 C51 C50 124.0(6) . .
C52 C51 C50 114.5(7) . .
C53 C52 C51 120.9(6) . .
N6 C53 C52 124.5(7) . .
N7 C54 C55 111.2(8) . .
N8 C55 C54 111.4(8) . .
N8 C56 C57 112.9(8) . .
N7 C57 C56 113.5(7) . .
N9 C58 C59 124.6(7) . .
C58 C59 C60 120.2(7) . .
N7 C60 C61 122.1(7) . .
N7 C60 C59 122.7(7) . .
C61 C60 C59 115.1(7) . .
C62 C61 C60 119.5(7) . .
N9 C62 C61 125.7(8) . .
N10 C63 C64 123.6(7) . .
C63 C64 C65 121.1(8) . .
N8 C65 C64 123.3(7) . .
N8 C65 C66 121.5(7) . .
C64 C65 C66 115.2(7) . .
C67 C66 C65 119.3(7) . .
N10 C67 C66 124.5(7) . .
C69 C68 N11 110.4(8) . .
C68 C69 N11 111.2(9) . 2_566
N12 C70 C71 125.2(8) . .
C70 C71 C72 121.3(7) . .
N11 C72 C71 121.1(7) . .
N11 C72 C73 124.5(8) . .
C71 C72 C73 114.4(8) . .
C74 C73 C72 120.0(8) . .
N12 C74 C73 125.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O4 2.034(5) .
Ni1 O20 2.053(4) .
Ni1 N3 2.054(6) .
Ni1 N6 2.064(6) .
Ni1 O21 2.131(5) .
Ni1 O19 2.184(5) .
Ni2 O13 2.035(5) .
Ni2 N12 2.049(7) .
Ni2 N4 2.079(6) .
Ni2 O22 2.097(5) .
Ni2 O23 2.107(5) .
Ni2 O24 2.147(5) .
Ni3 O27 2.071(5) .
Ni3 O15 2.075(6) .
Ni3 O25 2.078(5) .
Ni3 N9 2.086(6) .
Ni3 N10 2.101(6) 1_565
Ni3 O26 2.119(6) .
O1 C9 1.383(9) .
O1 C1 1.391(9) .
O2 C7 1.267(8) .
O3 C7 1.249(8) .
O4 C8 1.279(8) .
O5 C8 1.236(8) .
O6 C15 1.247(11) .
O7A C15 1.282(12) .
O7B C15 1.265(13) .
O8 C16 1.279(11) .
O9 C16 1.215(11) .
O10 C25 1.375(9) .
O10 C17 1.407(9) .
O11 C23 1.253(9) .
O12 C23 1.259(9) .
O13 C24 1.261(9) .
O14 C24 1.270(9) .
O15 C31 1.251(9) .
O16A C31 1.296(10) .
O16B C31 1.278(12) .
O17A C32A 1.27(2) .
O17B C32B 1.24(3) .
O18A C32A 1.19(2) .
O18B C32B 1.24(3) .
N1 C39 1.383(10) .
N1 C33A 1.454(15) .
N1 C36A 1.464(17) .
N1 C33B 1.49(2) .
N1 C36B 1.51(3) .
N2 C44 1.385(9) .
N2 C34B 1.45(2) .
N2 C34A 1.476(17) .
N2 C35B 1.48(2) .
N2 C35A 1.490(18) .
N3 C41 1.330(10) .
N3 C37 1.364(9) .
N4 C46 1.326(9) .
N4 C42 1.357(10) .
N5 C51 1.370(9) .
N5 C47 1.449(8) .
N5 C48 1.473(8) 2_574
N6 C53 1.345(8) .
N6 C49 1.347(9) .
N7 C60 1.383(9) .
N7 C57 1.444(10) .
N7 C54 1.454(11) .
N8 C65 1.378(9) .
N8 C56 1.446(11) .
N8 C55 1.465(10) .
N9 C62 1.329(10) .
N9 C58 1.332(10) .
N10 C63 1.323(10) .
N10 C67 1.333(9) .
N10 Ni3 2.101(6) 1_545
N11 C72 1.336(10) .
N11 C68 1.462(11) .
N11 C69 1.472(10) 2_566
N12 C70 1.318(9) .
N12 C74 1.346(10) .
C1 C6 1.369(10) .
C1 C2 1.382(10) .
C2 C3 1.391(10) .
C3 C4 1.395(9) .
C3 C7 1.513(9) .
C4 C5 1.381(10) .
C4 C8 1.505(10) .
C5 C6 1.405(11) .
C9 C10 1.379(11) .
C9 C14 1.397(12) .
C10 C11 1.374(11) .
C11 C12 1.433(12) .
C11 C15 1.523(11) .
C12 C13 1.385(11) .
C12 C16 1.525(11) .
C13 C14 1.401(11) .
C17 C22 1.344(11) .
C17 C18 1.363(11) .
C18 C19 1.403(11) .
C19 C20 1.410(10) .
C19 C23 1.516(11) .
C20 C21 1.380(11) .
C20 C24 1.484(11) .
C21 C22 1.389(11) .
C25 C30 1.334(12) .
C25 C26 1.396(11) .
C26 C27 1.391(11) .
C27 C28 1.400(12) .
C27 C31 1.520(11) .
C28 C29 1.414(13) .
C28 C32A 1.50(2) .
C28 C32B 1.54(3) .
C29 C30 1.365(12) .
C33A C34A 1.65(2) .
C35A C36A 1.70(2) .
C33B C34B 1.38(3) .
C35B C36B 1.33(3) .
C37 C38 1.352(11) .
C38 C39 1.389(12) .
C39 C40 1.388(11) .
C40 C41 1.360(11) .
C42 C43 1.342(11) .
C43 C44 1.386(11) .
C44 C45 1.400(11) .
C45 C46 1.374(11) .
C47 C48 1.530(10) .
C48 N5 1.473(8) 2_574
C49 C50 1.363(10) .
C50 C51 1.397(9) .
C51 C52 1.390(10) .
C52 C53 1.367(10) .
C54 C55 1.490(12) .
C56 C57 1.501(11) .
C58 C59 1.364(10) .
C59 C60 1.394(10) .
C60 C61 1.390(11) .
C61 C62 1.360(11) .
C63 C64 1.370(10) .
C64 C65 1.385(10) .
C65 C66 1.414(10) .
C66 C67 1.368(10) .
C68 C69 1.429(13) .
C69 N11 1.472(10) 2_566
C70 C71 1.356(11) .
C71 C72 1.380(11) .
C72 C73 1.398(10) .
C73 C74 1.363(12) .
