#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031694.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_7031694
loop_
_publ_author_name
'Botana, Luis'
'Ruiz, José'
'Mota, Antonio J.'
'Rodríguez-Diéguez, Antonio'
'Seco, José M'
'Oyarzabal, Itziar'
'Colacio, Enrique'
_publ_section_title
;
 Anion controlled structural and magnetic diversity in unusual
 mixed-bridged polynuclear Ni(II) complexes with a versatile bis(2-methoxy
 phenol)diamine hexadentate ligand. An experimental and theoretical
 magneto-structural study.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13509
_journal_page_last               13524
_journal_paper_doi               10.1039/c4dt01253d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C44 H62 N7 Ni2 O8, C0.67 H3.01 O, 0.67(O), 1.33(C H4 O), N3, H2 O'
_chemical_formula_sum            'C46 H74 N10 Ni2 O12'
_chemical_formula_weight         1076.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-06-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3901(3)
_cell_length_b                   20.2174(4)
_cell_length_c                   18.9053(5)
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.27
_cell_volume                     5112.9(2)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30389
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         2.015
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11679
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7243
_reflns_number_total             11679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01253d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 7031694--7031699.cif.
;
_cod_database_code               7031694
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-1
_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   0.869
_shelx_estimated_absorpt_t_min   0.806
_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
 O3M-C3M
 1.4 with sigma of 0.01
 C16A-H3A
 1.870921 with sigma of 0.02
 Ni1-H3A
 2.85363 with sigma of 0.02
 C16B-H3B
 1.872654 with sigma of 0.02
 Ni2-H3B
 2.811348 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(O3W) = Uiso(C3M)
4. Others
 Fixed Sof: O2W(0.5) C3M(0.33) H3MA(0.33) H3MB(0.33) H3MC(0.33) C1M(0.67)
 H1MA(0.67) H1MB(0.67) H1MC(0.67) O3M(0.33) H3M(0.33) O3W(0.17)
5.a Riding coordinates:
 O3A(H3A), O3B(H3B), C3A(H3AA), C3B(H3BA), C5A(H5A), C5B(H5B), C12A(H12A),
 C12B(H12B), C14A(H14A), C14B(H14B), O1M(H1M), C1M(H1MA,H1MB,H1MC), O2M(H2M),
 O1W(H1WA,H1WB)
5.b Rotating group:
 C17A(H17A,H17B,H17C), C17B(H17D,H17E,H17F), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F), C21A(H21A,H21B,H21C), C21B(H21D,H21E,H21F), C31A(H31A,H31B,H31C),
 C31B(H31D,H31E,H31F), C32A(H32A,H32B,H32C), C32B(H32D,H32E,H32F), C41A(H41A,
 H41B,H41C), C41B(H41D,H41E,H41F), C2M(H2MA,H2MB,H2MC)
5.c Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C7B(H7BA,H7BB), C8A(H8AA,H8AB), C8B(H8BA,H8BB), C9A(H9AA,
 H9AB), C9B(H9BA,H9BB), C10A(H10A,H10B), C10B(H10C,H10D)
5.d Me refined with riding coordinates:
 C3M(H3MA,H3MB,H3MC)
5.e Idealised tetrahedral OH refined as rotating group:
 O3M(H3M)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_original_hkl_file
;
   0   0  -2 18647.0 61.4408   0
   0   0   2 0.92809 4.13185   0
   0   0  -2 16731.6 63.2502   2
   0   0   3 2.31887 9.09689   0
   0   0   3 3.48056 10.7014   2
   0   0  -3 0.13243 12.4818   2
   0   0  -4 1313.45 29.5457   2
   0   0   4 1434.21 29.6103   2
   0   0   4 1298.92 27.0334   0
   0   0  -5 9.63512 19.1913   2
   0   0  -6 1041.72 34.4982   2
   0   0  -7 0.00000 20.3579   2
   0   0  -8 38.4026 21.1302   2
   0   0  -9-10.8907 21.5187   2
   0   0  -9-1.85463 8.76525   1
   0   0 -10 4555.00 41.0171   1
   0   0 -10 4362.79 76.5851   2
   0   0 -11 15.0184 23.0698   2
   0   0 -11 16.7278 9.00180   1
   0   0 -12 5199.77 46.7075   1
   0   0 -12 5127.52 90.6939   2
   0   0  13 27.8902 15.0587   3
   0   0 -13 22.6006 9.12180   1
   0   0 -13 16.9948 27.7325   2
   0   0 -14 16.7334 32.0345   2
   0   0  14 32.1213 16.1372   3
   0   0  15 3.13037 17.0551   3
   0   0 -15 1.40544 33.6081   2
   0   0  16 17.2087 18.2505   3
   0   0 -16-0.48258 35.0595   2
   0   0 -17-7.57349 35.9231   2
   0   0 -18 233.581 42.4126   2
   0   0 -19-16.1670 39.4210   2
   0   0 -20 112.041 47.1303   2
   0   0 -21-10.4284 46.8452   2
   0   0 -22 10.7736 51.3120   2
   0   0 -23-32.8891 48.2369   2
   0   1  -2 4682.76 35.0288   2
   0  -1  -2 4816.11 35.2157   2
   0  -1  -2 4688.25 31.0335   0
   0   1   2 4818.79 31.0735   3
   0   1   3 1590.90 25.6098   2
   0  -1   3 1594.46 25.5918   2
   0  -1  -3 1513.76 24.1040   0
   0   1  -3 1533.56 26.4655   2
   0  -1  -3 1500.88 25.3897   2
   0   1   3 1548.86 23.4908   0
   0   1   4 5252.06 51.9204   2
   0  -1  -4 5169.29 47.3952   0
   0   1  -4 5437.30 52.8503   2
   0   1   4 5624.47 49.7561   0
   0  -1   4 5978.08 34.7327   4
   0  -1   4 5320.40 53.1599   2
   0  -1   4 4948.77 49.7659   0
   0  -1  -4 5421.96 52.8783   2
   0   1  -5 16.5912 18.0153   2
   0  -1  -5 6.54207 15.7444   0
   0  -1   5 13.3685 8.96231   4
   0  -1  -5 9.65738 16.3193   2
   0   1  -6 2124.46 43.5637   2
   0  -1  -6 2173.70 43.4616   2
   0   1  -7 768.827 31.7631   2
   0  -1  -7 781.071 31.3573   2
   0   1  -8 1810.04 28.2089   1
   0   1  -8 1697.48 45.6226   2
   0  -1  -8 1790.87 46.6715   2
   0   1  -9 1538.85 46.1633   2
   0  -1  -9 1603.31 47.0318   2
   0  -1  -9 1525.03 19.3956   1
   0   1  -9 1663.46 28.7088   1
   0  -1   9 1796.89 30.7607   4
   0   1 -10 22.7806 10.4336   1
   0  -1 -10 15.0955 23.3707   2
   0   1 -10 10.9759 24.0268   2
   0  -1 -10 14.6699 6.38242   1
   0   1  10 20.4361 14.7999   3
   0  -1 -11 494.247 13.0448   1
   0   1 -11 535.478 19.4389   1
   0   1 -11 533.696 34.7909   2
   0   1  11 525.806 23.6860   3
   0  -1 -11 504.199 35.6382   2
   0  -1 -12 417.670 35.5991   2
   0   1  12 451.474 23.3696   3
   0  -1 -12 415.782 12.2578   1
   0   1 -12 406.065 18.1987   1
   0   1 -12 447.341 36.6206   2
   0  -1 -13 21.3059 6.05622   1
   0   1 -13 31.2510 29.5950   2
   0   1 -13 24.3448 11.6446   1
   0  -1 -13 27.4890 27.9667   2
   0   1  13 28.5406 16.8234   3
   0  -1 -14 322.302 39.3693   2
   0   1  14 359.407 24.5674   3
   0   1 -14 345.321 18.1520   1
   0   1 -14 318.427 38.3630   2
   0   1 -15 361.915 40.9356   2
   0  -1  15 415.786 23.5351   3
   0  -1 -15 369.554 39.3224   2
   0   1  15 407.892 25.6657   3
   0   1 -16 541.568 45.8427   2
   0  -1 -16 637.268 50.8604   2
   0   1  16 612.291 30.2934   3
   0  -1  16 635.109 28.2702   3
   0   1 -17 14.2420 32.8849   2
   0  -1 -17 22.8372 36.9108   2
   0  -1 -18 145.652 39.5002   2
   0   1 -18 147.025 39.6388   2
   0  -1 -19 4.76265 42.8374   2
   0   1 -19 16.8083 37.0715   2
   0   1 -20 17.8117 39.6038   2
   0  -1 -20-0.65389 46.1780   2
   0   1 -21 12.5944 41.0389   2
   0  -1 -21-29.1768 41.4596   2
   0   1 -22 43.9868 44.1990   2
   0  -1 -22-18.9310 48.9396   2
   0   1 -23-6.44605 52.0881   2
   0  -1 -23 7.03981 54.9756   2
   0   2   0 18.9087 7.13182   1
   0   2  -1 8547.68 44.3869   1
   0   2   1 9149.06 38.6642   1
   0   2   1 8873.54 46.7737   3
   0  -2  -2 43.9526 8.35332   0
   0  -2  -2 46.4758 11.8117   2
   0   2   2 43.2193 10.5474   3
   0  -2  -2 0.32537 8.29791   3
   0   2   2 0.70043 5.92034   0
   0  -2  -3 3301.22 32.9705   0
   0   2   3 3473.45 33.6084   0
   0   2   3 3544.68 38.6819   2
   0  -2   3 3551.91 39.3910   2
   0  -2  -3 3392.64 38.9599   2
   0   2   3 3401.27 35.6809   3
   0   2  -3 3675.88 26.6704   4
   0   2  -4 14.2602 16.1046   2
   0  -2  -4 8.00892 13.6598   0
   0   2  -4 20.3154 8.33932   4
   0   2   4 15.1150 13.2467   3
   0  -2  -4 22.5523 17.2952   2
   0  -2   4 18.0424 8.09486   4
   0   2   4 15.5937 13.0445   0
   0   2   5 48.8014 14.0395   3
   0  -2   5 50.0534 9.10600   4
   0  -2  -5 50.4106 19.6744   2
   0  -2  -5 42.6238 15.6860   0
   0   2  -5 37.2319 19.8721   2
   0  -2   6 12.5416 9.32197   4
   0  -2  -6 7.94115 19.9466   2
   0  -2  -6 8.61012 17.2911   0
   0   2   6 5.40274 14.5424   3
   0   2  -6 7.62256 19.1798   2
   0  -2  -7 150.048 20.3048   0
   0   2  -7 148.166 14.4247   1
   0   2  -7 146.593 21.7803   2
   0  -2  -7 137.547 21.3978   2
   0  -2   7 171.562 12.2180   4
   0   2   7 159.306 16.4695   3
   0   2   8 109.110 16.7307   3
   0   2  -8 131.303 14.2610   1
   0   2  -8 122.244 22.7305   2
   0  -2  -8 121.546 24.0458   2
   0  -2   8 121.696 12.2036   4
   0  -2   9 938.969 22.5472   4
   0   2  -9 823.927 37.3825   2
   0   2  -9 897.138 24.8160   1
   0  -2  -9 847.197 37.6231   2
   0   2   9 844.793 27.2613   3
   0   2 -10 667.911 36.9016   2
   0  -2  10 787.312 22.0961   4
   0   2  10 749.847 27.0819   3
   0  -2 -10 738.659 38.3363   2
   0   2 -10 739.711 23.8588   1
   0  -2 -11 2256.30 61.8932   2
   0   2  11 2219.01 43.7437   3
   0   2 -11 2141.73 58.5120   2
   0   2 -11 2278.93 39.1644   1
   0   2  12 11.2492 17.3285   3
   0   2 -12 10.5104 12.6302   1
   0  -2 -12 8.52787 27.2131   2
   0   2 -12 16.4377 26.0586   2
   0  -2 -13 796.254 45.3960   2
   0   2 -13 803.150 26.5898   1
   0   2 -13 743.192 45.6527   2
   0   2  13 755.061 30.3226   3
   0  -2 -14 1745.16 62.7930   2
   0   2  14 1862.66 45.2518   3
   0   2 -14 1943.53 38.9936   1
   0   2 -14 1812.37 63.3080   2
   0   2  15 730.442 33.2253   3
   0   2 -15 714.989 49.1490   2
   0  -2 -15 688.280 49.7478   2
   0   2  16 1128.34 39.7864   3
   0   2 -16 1018.83 57.7012   2
   0  -2 -16 933.375 54.8446   2
   0   2 -17 8.52565 36.4112   2
   0  -2 -17 12.1870 38.2760   2
   0   2  17 28.2952 21.8565   3
   0   2 -18 357.740 45.3798   2
   0  -2 -18 367.723 47.3006   2
   0   2 -19 83.4256 41.1260   2
   0  -2 -19 78.9502 45.8149   2
   0  -2 -20 404.592 52.5725   2
   0   2 -20 394.598 53.4849   2
   0  -2 -21 25.5798 49.9555   2
   0   2 -21 54.1438 47.4073   2
   0  -2 -22 44.2394 44.2566   2
   0   2 -22 42.7253 51.0573   2
   0   2 -23-3.96008 55.9924   2
   0  -2 -23 20.5121 54.2515   2
   0   3   0 10.1567 10.8073   1
   0  -3   0 5.02684 7.79004   1
   0  -3  -1 581.848 18.0205   3
   0   3   1 554.693 15.2130   1
   0   3  -1 554.331 17.4401   1
   0  -3  -1 219.231 10.9703   1
   0  -3  -2 7596.47 55.8642   3
   0  -3  -2 7849.04 42.7046   1
   0  -3  -2 7762.87 39.6586   0
   0   3   2 7511.47 42.3295   1
   0   3  -2 7549.91 53.4693   1
   0   3   2 8054.95 41.0966   0
   0   3   2 7606.22 55.8585   3
   0  -3  -3 1987.27 21.1225   1
   0   3  -3 1895.05 30.3307   1
   0  -3  -3 1866.20 32.8071   2
   0   3   3 1897.73 32.2048   3
   0  -3  -3 1886.01 25.2240   0
   0   3   3 1878.87 20.6101   1
   0   3   3 1910.68 26.0649   0
   0  -3  -3 2065.05 32.9062   3
   0   3  -4 243.246 12.7828   4
   0   3  -4 236.974 17.7128   1
   0  -3  -4 237.982 19.8968   2
   0   3   4 256.429 18.7868   3
   0  -3  -4 229.523 16.7057   0
   0   3   4 261.449 15.8918   0
   0  -3  -4 240.761 9.17955   1
   0   3   4 239.829 8.95816   1
   0   3  -5 10015.4 53.5132   4
   0  -3  -5 9728.17 69.9396   0
   0   3  -5 10100.1 70.3383   1
   0   3   5 10074.7 74.0107   3
   0  -3  -5 9755.10 80.9658   2
   0  -3  -6 807.102 30.4129   2
   0   3  -6 821.800 31.6559   2
   0  -3  -6 802.023 26.9342   0
   0   3  -6 865.991 18.4557   4
   0   3  -6 824.337 25.2492   1
   0   3   6 814.953 26.3952   3
   0   3  -7 906.132 33.6181   2
   0   3   7 894.505 29.0357   3
   0   3  -7 900.891 26.5992   1
   0  -3   7 1048.86 20.8847   4
   0  -3  -7 930.102 34.9077   2
   0  -3  -7 851.159 29.6159   0
   0  -3   8 12.8156 10.4864   4
   0   3  -8 6.97906 14.2325   1
   0  -3  -8 5.53782 20.7575   2
   0   3   8 13.9188 16.6873   3
   0  -3  -8 13.8985 18.1102   0
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  15   6 -11-24.9646 44.4425   0
  15   6 -10 10.5552 42.4108   0
  15   6  -9 26.4179 43.5613   0
  15  -6  -9 39.0470 56.7926   0
  15   6  -8 15.3571 40.2854   0
  15  -6  -8 14.7167 46.7516   0
  15   6  -7 82.3527 42.8155   0
  15  -6  -7 64.7608 49.5067   0
  15   6  -6 23.8630 39.9725   0
  15  -6  -6 18.6588 50.9054   0
  15   6  -5 311.380 48.1334   0
  15  -6  -5 249.528 50.8452   0
  15   6  -4 18.7160 39.0266   0
  15  -6  -4 39.0250 47.5747   0
  15  -6  -3 60.8064 50.8130   0
  15  -6  -2 127.334 45.5255   0
  15  -6  -1-15.4741 49.1856   0
  15  -6   0 401.683 57.3299   0
  15  -6   1 58.4677 51.8217   0
  15  -6   2 122.566 49.9836   0
  15  -6   3 151.351 55.8247   0
  15  -6   4 288.000 59.3426   0
  15  -6   5-18.1115 51.4702   0
  15  -6   6 35.2402 52.0318   0
  15  -6   7-2.58315 54.0859   0
  15  -6   8 113.882 59.0982   0
  15  -7  -8 8.01313 53.9049   0
  15  -7  -7 142.461 52.2790   0
  15  -7  -6 41.6331 49.3133   0
  15  -7  -5 113.069 54.0752   0
  15  -7  -4 4.14489 44.5552   0
  15  -7  -3 356.409 59.9863   0
  15  -7  -2 24.5486 48.5262   0
  15  -7  -1 125.707 48.7830   0
  15  -7   0-11.0673 50.6442   0
  15   7   1 112.192 47.5609   4
  15  -7   1 67.0747 50.4265   0
  15   7   2 15.7112 42.9606   4
  15  -7   2 2.15961 48.1038   0
  15   7   3 53.7657 45.4589   4
  15  -7   3 119.917 55.4687   0
  15   7   4-18.7218 43.2263   4
  15  -7   4 30.3420 50.2889   0
  15   7   5 584.550 58.1462   4
  15  -7   5 633.272 68.8428   0
  15   7   6 20.2241 44.5526   4
  15  -7   6 33.4225 53.7942   0
  15  -7   7 324.397 65.5715   0
  15  -8  -8-0.64683 51.0129   0
  15  -8  -7 37.7930 54.9331   0
  15  -8  -6 36.1160 47.7808   0
  15  -8  -5 116.205 53.4920   0
  15  -8  -4 12.6797 51.0801   0
  15  -8  -3 49.0557 46.0205   0
  15  -8  -2 66.9945 51.5779   0
  15   8  -1 97.1561 48.6106   4
  15  -8  -1 108.521 48.6124   0
  15   8   0 311.460 57.9625   4
  15  -8   0 313.068 60.1219   0
  15   8   1 224.904 54.2079   4
  15  -8   1 242.449 53.4392   0
  15   8   2 183.073 48.1134   4
  15  -8   2 189.293 56.6030   0
  15  -8   3 191.359 58.8188   0
  15   8   3 234.446 52.4240   4
  15   8   4 116.233 46.4584   4
  15  -8   4 76.2494 58.0469   0
  15   8   5 230.967 49.4249   4
  15  -8   5 238.654 60.7551   0
  15   8   6 118.481 43.8468   4
  15  -8   6 9.39878 57.2077   0
  15   8   7 30.6898 44.8425   4
  15  -9  -7 15.9761 52.5519   0
  15  -9  -6 26.8685 52.7203   0
  15  -9  -5-22.7190 47.7445   0
  15  -9  -4 183.654 58.0387   0
  15   9  -3 1.51313 47.6970   4
  15  -9  -3 8.64181 45.5289   0
  15   9  -2 154.572 51.4415   4
  15  -9  -2 99.2028 55.3072   0
  15   9  -1 1.58640 50.5724   4
  15  -9  -1-10.2510 46.6288   0
  15   9   0-8.42989 49.0278   4
  15  -9   0-2.81997 51.6335   0
  15   9   1 1.54385 45.9971   4
  15  -9   1 15.0635 46.8363   0
  15   9   2 56.3509 48.5224   4
  15  -9   2 69.3955 53.7465   0
  15  -9   3-10.0637 56.0125   0
  15   9   3-6.37517 46.5908   4
  15   9   4 15.1353 45.8434   4
  15  -9   4 12.9865 57.2980   0
  15   9   5 35.7976 43.8846   4
  15  -9   5 2.64795 58.5088   0
  15   9   6 339.127 55.6954   4
  15   9   7 4.87773 44.0158   4
  15  10  -5 19.1785 53.9780   4
  15 -10  -5-8.35153 48.3228   0
  15  10  -4 473.240 66.5510   4
  15 -10  -4 434.306 66.4078   0
  15  10  -3-7.13197 53.2209   4
  15 -10  -3-7.47006 46.4560   0
  15  10  -2 28.1392 52.7937   4
  15 -10  -2 63.2851 53.8950   0
  15  10  -1 46.1453 52.6073   4
  15 -10  -1 70.2767 48.1845   0
  15  10   0 9.96831 48.6586   4
  15 -10   0 21.5378 55.0086   0
  15  10   1 94.3741 48.0431   4
  15 -10   1 100.144 53.7673   0
  15  10   2 97.8954 53.2642   4
  15 -10   2 121.059 52.3074   0
  15 -10   3 33.6050 52.7331   0
  15  10   3 19.7901 46.5696   4
  15  10   4 21.1785 47.4733   4
  15  10   5 33.9734 45.7121   4
  15  10   6-18.7390 43.5639   4
  15  10   7-23.6347 47.6587   4
  15  11  -4 29.1823 51.9877   4
  15  11  -3 39.5042 48.7471   4
  15 -11  -3 23.8637 45.7114   0
  15  11  -2 84.7824 52.2050   4
  15 -11  -2 61.3311 57.8948   0
  15  11  -1 73.7214 48.3257   4
  15 -11  -1 74.5494 51.5995   0
  15  11   0-11.9097 49.7203   4
  15 -11   0 21.6507 53.6559   0
  15  11   1 37.0730 52.9494   4
  15  11   2 46.9479 49.5103   4
  15  11   3-10.4318 50.6125   4
  15  11   4 12.3211 48.4757   4
  15  11   5 23.3974 51.7854   4
  15  11   6 85.6403 50.2589   4
  15  11   7-13.7761 45.3091   4
  15  12  -1 78.9449 55.9390   4
  15  12   0 46.3845 52.7122   4
  15  12   1 39.4082 49.8060   4
  15  12   2-2.37035 53.4504   4
  15  12   3 7.30666 50.9421   4
  15  12   4 24.8616 52.4022   4
  15  12   5-21.4439 50.1887   4
  15  12   6 51.8280 52.5649   4
  15  12   7 116.693 54.3799   4
 -15  14   2 10.5535 45.8844   3
  16   0  -9-22.3060 50.8047   0
  16   0  -8 296.341 56.7887   0
  16   0  -7-19.8296 50.9564   0
  16   0  -6-3.22063 45.5323   0
  16   0  -5-4.28148 48.8459   0
  16   0  -4 104.502 50.6645   0
  16   0  -3-3.24427 44.2804   0
  16   0  -2 142.211 50.9407   0
  16   0  -1 16.7028 41.9463   0
  16   0   0 13.7796 45.3149   0
  16   0   1 13.0319 43.4706   0
  16   0   2 139.929 49.4491   0
  16   0   3-3.38867 44.7808   0
  16   0   4 786.068 67.2705   0
  16   0   5 19.8688 50.1204   0
  16   0   6 375.873 59.8591   0
  16   0   7-3.89417 49.1062   0
  16   0   8 369.006 64.9329   0
  16   0   9 21.9668 54.6349   0
  16   1  -9-2.23112 48.1085   0
  16   1  -8-7.74407 50.6896   0
  16  -1  -8 36.7588 51.2842   0
  16   1  -7 46.9621 50.4463   0
  16  -1  -7 81.9713 52.2135   0
  16   1  -6 4.36035 46.1524   0
  16  -1  -6 14.6053 44.5246   0
  16   1  -5 39.8174 47.3263   0
  16  -1  -5 49.5257 52.9242   0
  16   1  -4 27.0078 43.4165   0
  16  -1  -4 42.6013 49.4881   0
  16   1  -3 26.2373 44.4213   0
  16  -1  -3 41.7397 46.7986   0
  16   1  -2 141.684 49.4933   0
  16  -1  -2 178.791 53.4141   0
  16   1  -1 171.919 46.2922   0
  16  -1  -1 208.114 49.5302   0
  16   1   0 103.653 47.7893   0
  16  -1   0 66.7958 49.9330   0
  16   1   1 285.939 51.7797   0
  16  -1   1 261.105 51.2740   0
  16   1   2 36.9718 47.7918   0
  16  -1   2 30.9129 49.9025   0
  16   1   3 96.8026 44.0813   0
  16  -1   3 143.440 49.7133   0
  16   1   4 180.083 51.3984   0
  16  -1   4 173.630 48.8576   0
  16   1   5 2.38662 49.5801   0
  16  -1   5 9.98594 47.5554   0
  16   1   6 70.8054 49.3588   0
  16  -1   6 54.0570 51.9004   0
  16   1   7-10.8953 48.9278   0
  16  -1   7 31.6270 51.5956   0
  16   1   8 152.010 53.5621   0
  16  -1   8 227.061 55.8876   0
  16   1   9 8.97885 53.5901   0
  16   1  10 30.1248 53.1484   0
  16   2 -10 107.721 56.4838   0
  16   2  -9 160.686 53.2170   0
  16   2  -8 49.4657 51.1151   0
  16  -2  -8 26.8456 51.5798   0
  16   2  -7 8.37704 48.1026   0
  16  -2  -7 66.8034 55.5909   0
  16   2  -6-2.45107 49.1456   0
  16  -2  -6 40.5796 45.4828   0
  16   2  -5 67.8835 48.1229   0
  16  -2  -5 71.9038 50.2505   0
  16   2  -4 104.822 47.3631   0
  16  -2  -4 91.9839 47.8972   0
  16   2  -3 133.757 48.6640   0
  16  -2  -3 119.399 51.2445   0
  16   2  -2 26.4179 43.2091   0
  16  -2  -2-16.6168 48.3691   0
  16   2  -1 14.1275 43.5872   0
  16  -2  -1 24.5515 46.9208   0
  16   2   0 55.9720 45.8852   0
  16  -2   0 73.5987 49.0849   0
  16   2   1 32.3146 42.1060   0
  16  -2   1 18.9481 47.8171   0
  16   2   2-21.4280 45.1795   0
  16  -2   2 18.9644 46.7747   0
  16   2   3 102.480 46.6242   0
  16  -2   3 74.7712 51.3265   0
  16  -2   4-1.08233 48.9805   0
  16   2   4-11.8492 44.4648   0
  16  -2   5 150.119 52.8462   0
  16   2   5 136.262 51.3128   0
  16   2   6-16.7362 45.9193   0
  16  -2   6-4.36609 48.4721   0
  16   2   7 180.264 51.8794   0
  16  -2   7 224.316 57.1395   0
  16  -2   8 57.9292 55.2298   0
  16   3 -10 80.5555 50.0456   0
  16   3  -9 149.868 54.8550   0
  16   3  -8 73.9313 49.1010   0
  16  -3  -7 427.116 62.9528   0
  16   3  -7 399.976 59.1065   0
  16   3  -6-5.14501 47.0647   0
  16  -3  -6-13.2494 49.7317   0
  16   3  -5 197.958 48.7733   0
  16  -3  -5 165.098 54.3851   0
  16   3  -4 0.21627 47.0486   0
  16  -3  -4 35.6252 47.3623   0
  16   3  -3 15.6734 42.4622   0
  16  -3  -3 31.8603 50.6251   0
  16   3  -2 101.500 42.1879   0
  16  -3  -2 86.5788 47.3402   0
  16   3  -1 28.1570 42.3626   0
  16  -3  -1 4.62022 49.2918   0
  16   3   0 3.50298 42.2716   0
  16  -3   0-22.1823 46.4180   0
  16   3   1-6.72903 42.1474   0
  16  -3   1-3.91929 50.7325   0
  16   3   2 26.0635 41.0760   0
  16  -3   2 6.81434 48.5807   0
  16   3   3 8.71265 41.7463   0
  16  -3   3 30.1983 44.6071   0
  16  -3   4 6.51399 48.5456   0
  16   3   4-17.8169 42.1935   0
  16  -3   5-8.22633 51.4814   0
  16  -3   6-4.46250 55.2141   0
  16  -3   7 48.5120 54.3470   0
  16   4 -10 4.44804 51.7186   0
  16   4  -9 114.692 49.7036   0
  16   4  -8 105.738 51.1326   0
  16   4  -7 61.1399 46.7667   0
  16  -4  -7 60.8090 51.6205   0
  16   4  -6 44.9794 48.2517   0
  16  -4  -6 25.8471 55.2695   0
  16   4  -5 156.355 49.4676   0
  16  -4  -5 111.877 50.6561   0
  16   4  -4 30.4933 43.5832   0
  16  -4  -4 25.8785 53.2471   0
  16   4  -3 8.73714 41.9255   0
  16  -4  -3-0.12120 47.0694   0
  16   4  -2 10.3160 40.7851   0
  16  -4  -2-12.8890 48.6307   0
  16   4  -1 47.5224 40.7370   0
  16  -4  -1 44.3231 45.0079   0
  16   4   0 18.1787 42.9775   0
  16  -4   0-6.14645 51.5981   0
  16   4   1 91.5281 41.5254   0
  16  -4   1 61.4628 47.7861   0
  16  -4   2 9.64956 47.8166   0
  16  -4   3 3.47237 51.4296   0
  16  -4   4 133.157 56.6682   0
  16  -4   5-10.4817 52.1437   0
  16  -4   6 10.1960 53.4213   0
  16   5 -10 14.7992 46.3956   0
  16   5  -9 50.0108 48.2384   0
  16   5  -8 228.858 50.1293   0
  16   5  -7 17.5478 46.3640   0
  16   5  -6 265.148 49.6227   0
  16  -5  -6 284.594 58.9250   0
  16   5  -5 36.4801 45.9939   0
  16  -5  -5 107.981 57.4483   0
  16   5  -4 227.732 46.4632   0
  16  -5  -4 216.902 53.3799   0
  16  -5  -3 8.97331 53.5369   0
  16  -5  -2 37.7506 46.9559   0
  16  -5  -1 17.9335 51.2930   0
  16  -5   0 0.61515 46.6106   0
  16  -5   1 102.830 55.5447   0
  16  -5   2 85.6822 53.6663   0
  16  -5   3 121.088 54.7899   0
  16  -5   4 34.9635 48.8601   0
  16  -5   5 161.645 55.7862   0
  16  -6  -4 71.4044 55.7829   0
  16  -6  -3 7.64384 47.5930   0
  16  -6  -2 61.9060 54.5676   0
  16  -6  -1 20.2765 48.2571   0
  16  -6   0-4.89759 52.7396   0
  16  -6   1 93.4225 56.9364   0
  16  -6   2 23.7253 50.3485   0
  16  -6   3 134.777 52.7095   0
  16  -7  -2 151.577 53.8659   0
  16  -7  -1-23.8412 51.4003   0
  16  -7   0 266.590 64.1838   0
  16  -7   1 19.4875 52.5039   0
  16   8   3 276.852 57.3540   4
  16   8   4 302.679 57.0705   4
  16   8   5 86.2748 46.6693   4
  16   8   6 62.0768 46.9714   4
  16   9   0 27.9952 55.2518   4
  16   9   1 114.617 52.4807   4
  16   9   2 19.7146 47.5337   4
  16   9   3 180.171 53.4900   4
  16   9   4 31.6440 50.2477   4
  16   9   5 37.9133 48.0511   4
  16   9   6 51.1991 46.1474   4
  16  10   1-10.7128 49.2431   4
  16  10   2 0.39174 53.5415   4
  16  10   3-30.2266 48.2336   4
  16  10   4 9.82741 46.9650   4
  16  10   5 205.554 55.1771   4
  16  10   6-6.99026 51.2090   4
  17   0  -5 107.987 53.0020   0
  17   0  -4-16.3807 49.2826   0
  17   0  -3 212.051 57.3698   0
  17   0  -2-33.0980 48.1599   0
  17   0  -1 52.0420 50.3220   0
  17   0   0 0.11885 48.1624   0
  17   0   1 346.690 56.9412   0
  17   0   2 43.1142 51.1137   0
  17   0   3 36.3901 52.4402   0
  17   0   4-17.4889 48.5714   0
  17   0   5 240.817 55.2932   0
  17   1  -5-26.6029 53.8465   0
  17   1  -4-1.34478 47.2286   0
  17  -1  -4 22.9246 46.4879   0
  17   1  -3-26.2929 49.8176   0
  17  -1  -3 22.7898 51.1258   0
  17   1  -2-6.18524 46.4072   0
  17  -1  -2-6.83446 46.9095   0
  17   1  -1 27.3420 51.2758   0
  17  -1  -1 42.1397 49.5033   0
  17   1   0 40.5428 49.6988   0
  17  -1   0 41.5319 52.0785   0
  17   1   1 89.3223 47.5035   0
  17  -1   1 76.5536 50.8841   0
  17   1   2 545.036 63.7286   0
  17  -1   2 483.948 65.2152   0
  17   1   3 170.886 56.6497   0
  17  -1   3 228.708 58.9487   0
  17   1   4 270.764 58.2730   0
  17  -1   4 336.193 62.0823   0
  17   1   5 62.4074 49.7227   0
  17   1   6-22.3323 49.2199   0
  17   2  -6 15.1152 52.5278   0
  17   2  -5 17.3530 51.0566   0
  17   2  -4 14.6889 49.1195   0
  17   2  -3 37.6935 47.0128   0
  17   2  -2 120.914 51.6397   0
  17  -2  -2 82.2997 51.5351   0
  17   2  -1 1.16198 45.7215   0
  17  -2  -1-22.7748 47.3671   0
  17   2   0 222.112 55.1299   0
  17  -2   0 193.724 56.3346   0
  17   2   1 41.4556 45.2341   0
  17  -2   1 53.8087 49.6764   0
  17   2   2 52.6610 48.3347   0
  17  -2   2 72.8523 48.6074   0
  17   2   3 4.81521 49.4301   0
  17   2   4 49.3593 47.7526   0
  17   3  -7 2.37380 47.1706   0
  17   3  -6 264.383 63.0094   0
  17   3  -5 20.7170 51.4444   0
  17   3  -4 127.813 51.6660   0
  17   3  -3-4.18217 45.7698   0
  17   3  -2 15.0876 46.4968   0
  17   3  -1-20.6260 43.9751   0
  17   3   0 22.2348 45.0871   0
  17   4  -7 50.3374 50.8797   0
  17   4  -6 4.61513 46.0004   0
  17   4  -5 40.7308 50.6298   0
 
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.36117(2) 0.17707(2) 0.19692(2) 0.01474(9) Uani 1 1 d D . . .
Ni2 Ni 0.41624(3) 0.04440(2) 0.22078(2) 0.01817(9) Uani 1 1 d D . . .
O1A O 0.31946(12) 0.09176(8) 0.14815(9) 0.0163(4) Uani 1 1 d . . . .
O1B O 0.49640(13) 0.12761(8) 0.20613(9) 0.0192(4) Uani 1 1 d . . . .
O2A O 0.18295(13) -0.00060(8) 0.11620(9) 0.0199(4) Uani 1 1 d . . . .
O2B O 0.62624(13) 0.21464(9) 0.26219(10) 0.0235(4) Uani 1 1 d . . . .
O3A O 0.42297(12) 0.25210(8) 0.26511(9) 0.0179(4) Uani 1 1 d . . . .
H3A H 0.4852 0.2470 0.2825 0.027 Uiso 1 1 d DR . . .
O3B O 0.30381(14) -0.02746(8) 0.23470(9) 0.0239(4) Uani 1 1 d . . . .
H3B H 0.2460 -0.0249 0.2105 0.036 Uiso 1 1 d DR . . .
O4A O 0.50682(13) 0.23941(9) 0.39545(9) 0.0250(4) Uani 1 1 d . . . .
O4B O 0.11343(15) -0.01702(10) 0.27122(10) 0.0343(5) Uani 1 1 d . . . .
N1A N 0.37915(15) 0.22857(10) 0.10237(11) 0.0177(5) Uani 1 1 d . . . .
N1B N 0.49983(16) -0.01229(10) 0.15159(12) 0.0230(5) Uani 1 1 d . . . .
N1N N 0.34281(16) 0.11318(10) 0.28429(12) 0.0185(5) Uani 1 1 d . . . .
N2A N 0.22095(15) 0.22223(10) 0.19639(11) 0.0164(5) Uani 1 1 d . . . .
N2B N 0.50538(17) 0.00162(10) 0.30115(12) 0.0251(5) Uani 1 1 d . . . .
N2N N 0.30142(17) 0.11256(10) 0.33880(13) 0.0204(5) Uani 1 1 d . . . .
N3N N 0.2613(2) 0.11225(11) 0.39231(13) 0.0321(6) Uani 1 1 d . . . .
C1A C 0.28339(18) 0.08837(12) 0.08132(13) 0.0154(5) Uani 1 1 d . . . .
C1B C 0.58931(19) 0.12761(12) 0.18252(14) 0.0181(6) Uani 1 1 d . . . .
C2A C 0.20847(18) 0.04198(12) 0.06240(13) 0.0159(5) Uani 1 1 d . . . .
C2B C 0.6619(2) 0.17139(12) 0.21212(14) 0.0196(6) Uani 1 1 d . . . .
C3A C 0.16325(18) 0.04115(12) -0.00511(13) 0.0175(6) Uani 1 1 d . . . .
H3AA H 0.1112 0.0104 -0.0161 0.021 Uiso 1 1 d R . . .
C3B C 0.7601(2) 0.16919(12) 0.19347(14) 0.0212(6) Uani 1 1 d . . . .
H3BA H 0.8074 0.1989 0.2149 0.025 Uiso 1 1 d R . . .
C4A C 0.19354(19) 0.08515(12) -0.05732(13) 0.0173(6) Uani 1 1 d . . . .
C4B C 0.7911(2) 0.12350(13) 0.14288(15) 0.0220(6) Uani 1 1 d . . . .
C5A C 0.26932(18) 0.12927(12) -0.03946(13) 0.0182(6) Uani 1 1 d . . . .
H5A H 0.2912 0.1590 -0.0745 0.022 Uiso 1 1 d R . . .
C5B C 0.7200(2) 0.08055(12) 0.11382(14) 0.0205(6) Uani 1 1 d . . . .
H5B H 0.7399 0.0491 0.0798 0.025 Uiso 1 1 d R . . .
C6A C 0.31481(18) 0.13160(12) 0.02827(13) 0.0164(6) Uani 1 1 d . . . .
C6B C 0.62068(19) 0.08154(12) 0.13251(14) 0.0182(6) Uani 1 1 d . . . .
C7A C 0.39860(19) 0.18009(12) 0.04477(13) 0.0185(6) Uani 1 1 d . . . .
H7AA H 0.4598 0.1548 0.0584 0.022 Uiso 1 1 calc R . . .
H7AB H 0.4120 0.2050 0.0011 0.022 Uiso 1 1 calc R . . .
C7B C 0.5472(2) 0.03228(12) 0.10007(14) 0.0219(6) Uani 1 1 d . . . .
H7BA H 0.4938 0.0569 0.0735 0.026 Uiso 1 1 calc R . . .
H7BB H 0.5822 0.0048 0.0656 0.026 Uiso 1 1 calc R . . .
C8A C 0.28643(19) 0.26715(12) 0.08615(14) 0.0221(6) Uani 1 1 d . . . .
H8AA H 0.2737 0.2689 0.0342 0.027 Uiso 1 1 calc R . . .
H8AB H 0.2960 0.3131 0.1034 0.027 Uiso 1 1 calc R . . .
C8B C 0.5776(2) -0.04899(13) 0.19570(15) 0.0298(7) Uani 1 1 d . . . .
H8BA H 0.6398 -0.0519 0.1695 0.036 Uiso 1 1 calc R . . .
H8BB H 0.5539 -0.0946 0.2041 0.036 Uiso 1 1 calc R . . .
C9A C 0.19662(19) 0.23726(13) 0.12011(13) 0.0203(6) Uani 1 1 d . . . .
H9AA H 0.1398 0.2686 0.1162 0.024 Uiso 1 1 calc R . . .
H9AB H 0.1766 0.1961 0.0950 0.024 Uiso 1 1 calc R . . .
C9B C 0.5996(2) -0.01516(14) 0.26624(16) 0.0298(7) Uani 1 1 d . . . .
H9BA H 0.6407 -0.0447 0.2974 0.036 Uiso 1 1 calc R . . .
H9BB H 0.6384 0.0258 0.2587 0.036 Uiso 1 1 calc R . . .
C10A C 0.22223(19) 0.28520(12) 0.23802(14) 0.0192(6) Uani 1 1 d . . . .
H10A H 0.1531 0.3022 0.2400 0.023 Uiso 1 1 calc R . . .
H10B H 0.2621 0.3186 0.2134 0.023 Uiso 1 1 calc R . . .
C10B C 0.4616(2) -0.06072(13) 0.32950(16) 0.0303(7) Uani 1 1 d . . . .
H10C H 0.5048 -0.0766 0.3698 0.036 Uiso 1 1 calc R . . .
H10D H 0.4615 -0.0951 0.2922 0.036 Uiso 1 1 calc R . . .
C11A C 0.26506(19) 0.27666(11) 0.31195(14) 0.0172(6) Uani 1 1 d . . . .
C11B C 0.3571(2) -0.05260(12) 0.35366(15) 0.0268(7) Uani 1 1 d . . . .
C12A C 0.20642(19) 0.28227(12) 0.37092(14) 0.0207(6) Uani 1 1 d . . . .
H12A H 0.1373 0.2921 0.3637 0.025 Uiso 1 1 d R . . .
C12B C 0.3335(3) -0.06303(12) 0.42381(16) 0.0310(7) Uani 1 1 d . . . .
H12B H 0.3857 -0.0729 0.4579 0.037 Uiso 1 1 d R . . .
C13A C 0.2449(2) 0.27407(12) 0.43904(15) 0.0225(6) Uani 1 1 d . . . .
C13B C 0.2358(3) -0.05951(13) 0.44514(16) 0.0332(8) Uani 1 1 d . . . .
C14A C 0.3469(2) 0.26104(12) 0.44975(15) 0.0219(6) Uani 1 1 d . . . .
H14A H 0.3755 0.2568 0.4964 0.026 Uiso 1 1 d R . . .
C14B C 0.1600(2) -0.04429(13) 0.39538(15) 0.0314(7) Uani 1 1 d . . . .
H14B H 0.0929 -0.0415 0.4094 0.038 Uiso 1 1 d R . . .
C15A C 0.40635(19) 0.25459(12) 0.39210(14) 0.0184(6) Uani 1 1 d . . . .
C15B C 0.1815(2) -0.03301(13) 0.32541(15) 0.0283(7) Uani 1 1 d . . . .
C16A C 0.36539(19) 0.26194(11) 0.32404(14) 0.0162(6) Uani 1 1 d D . . .
C16B C 0.2798(2) -0.03773(12) 0.30497(14) 0.0242(7) Uani 1 1 d D . . .
C17A C 0.1444(2) 0.08300(14) -0.13064(14) 0.0265(7) Uani 1 1 d . . . .
H17A H 0.1276 0.0372 -0.1431 0.040 Uiso 1 1 d GR . . .
H17B H 0.1905 0.1008 -0.1648 0.040 Uiso 1 1 d GR . . .
H17C H 0.0833 0.1097 -0.1318 0.040 Uiso 1 1 d GR . . .
C17B C 0.8987(2) 0.12214(13) 0.12156(15) 0.0268(7) Uani 1 1 d . . . .
H17D H 0.9212 0.1674 0.1124 0.040 Uiso 1 1 d GR . . .
H17E H 0.9039 0.0954 0.0786 0.040 Uiso 1 1 d GR . . .
H17F H 0.9407 0.1027 0.1599 0.040 Uiso 1 1 d GR . . .
C18A C 0.1775(2) 0.27544(15) 0.50116(15) 0.0345(7) Uani 1 1 d . . . .
H18A H 0.1198 0.3040 0.4899 0.052 Uiso 1 1 d GR . . .
H18B H 0.2147 0.2927 0.5430 0.052 Uiso 1 1 d GR . . .
H18C H 0.1542 0.2305 0.5109 0.052 Uiso 1 1 d GR . . .
C18B C 0.2124(3) -0.07095(16) 0.52138(16) 0.0433(9) Uani 1 1 d . . . .
H18D H 0.2522 -0.1081 0.5403 0.065 Uiso 1 1 d GR . . .
H18E H 0.1411 -0.0811 0.5244 0.065 Uiso 1 1 d GR . . .
H18F H 0.2284 -0.0310 0.5490 0.065 Uiso 1 1 d GR . . .
C21A C 0.1286(2) -0.05888(13) 0.09595(15) 0.0295(7) Uani 1 1 d . . . .
H21A H 0.1647 -0.0829 0.0600 0.044 Uiso 1 1 d GR . . .
H21B H 0.0622 -0.0465 0.0765 0.044 Uiso 1 1 d GR . . .
H21C H 0.1216 -0.0873 0.1375 0.044 Uiso 1 1 d GR . . .
C21B C 0.7012(2) 0.24575(14) 0.30769(16) 0.0315(7) Uani 1 1 d . . . .
H21D H 0.7434 0.2740 0.2794 0.047 Uiso 1 1 d GR . . .
H21E H 0.7424 0.2117 0.3316 0.047 Uiso 1 1 d GR . . .
H21F H 0.6687 0.2727 0.3432 0.047 Uiso 1 1 d GR . . .
C31A C 0.46598(19) 0.27415(13) 0.10746(14) 0.0236(6) Uani 1 1 d . . . .
H31A H 0.4582 0.3048 0.1470 0.035 Uiso 1 1 d GR . . .
H31B H 0.4695 0.2992 0.0633 0.035 Uiso 1 1 d GR . . .
H31C H 0.5276 0.2486 0.1155 0.035 Uiso 1 1 d GR . . .
C31B C 0.4374(2) -0.06016(13) 0.10955(16) 0.0302(7) Uani 1 1 d . . . .
H31D H 0.3996 -0.0877 0.1416 0.045 Uiso 1 1 d GR . . .
H31E H 0.4805 -0.0884 0.0818 0.045 Uiso 1 1 d GR . . .
H31F H 0.3909 -0.0360 0.0775 0.045 Uiso 1 1 d GR . . .
C32A C 0.14280(18) 0.17844(12) 0.22317(14) 0.0204(6) Uani 1 1 d . . . .
H32A H 0.1460 0.1353 0.1998 0.031 Uiso 1 1 d GR . . .
H32B H 0.0769 0.1982 0.2131 0.031 Uiso 1 1 d GR . . .
H32C H 0.1537 0.1727 0.2744 0.031 Uiso 1 1 d GR . . .
C32B C 0.5290(2) 0.04675(14) 0.36095(16) 0.0307(7) Uani 1 1 d . . . .
H32D H 0.5530 0.0890 0.3428 0.046 Uiso 1 1 d GR . . .
H32E H 0.5809 0.0269 0.3923 0.046 Uiso 1 1 d GR . . .
H32F H 0.4687 0.0544 0.3874 0.046 Uiso 1 1 d GR . . .
C41A C 0.5522(2) 0.2273(2) 0.46318(16) 0.0476(9) Uani 1 1 d . . . .
H41A H 0.6222 0.2147 0.4583 0.071 Uiso 1 1 d GR . . .
H41B H 0.5168 0.1914 0.4862 0.071 Uiso 1 1 d GR . . .
H41C H 0.5490 0.2675 0.4920 0.071 Uiso 1 1 d GR . . .
C41B C 0.0158(2) 0.0026(2) 0.29156(18) 0.0537(10) Uani 1 1 d . . . .
H41D H -0.0249 0.0148 0.2493 0.080 Uiso 1 1 d GR . . .
H41E H 0.0215 0.0405 0.3237 0.080 Uiso 1 1 d GR . . .
H41F H -0.0159 -0.0344 0.3155 0.080 Uiso 1 1 d GR . . .
O1M O 0.43630(18) 0.24358(15) -0.12098(13) 0.0625(8) Uani 1 1 d . . . .
H1M H 0.4368 0.2337 -0.1641 0.094 Uiso 1 1 d R . C .
O2W_a O 0.5422(5) 0.4420(4) 0.0213(4) 0.089(2) Uani 0.5 1 d . P A 1
C3M_b C 0.5647(13) 0.3968(7) -0.0198(7) 0.071(4) Uiso 0.33 1 d D P B 2
H3MA_b H 0.5693 0.4442 -0.0298 0.106 Uiso 0.33 1 calc R P B 2
H3MB_b H 0.6254 0.3823 0.0066 0.106 Uiso 0.33 1 calc R P B 2
H3MC_b H 0.5064 0.3883 0.0084 0.106 Uiso 0.33 1 calc R P B 2
C1M_a C 0.4596(5) 0.3063(3) -0.1204(3) 0.0633(17) Uani 0.67 1 d . P C 1
H1MA_a H 0.4627 0.3224 -0.1691 0.095 Uiso 0.67 1 d R P C 1
H1MB_a H 0.5249 0.3124 -0.0956 0.095 Uiso 0.67 1 d R P C 1
H1MC_a H 0.4088 0.3312 -0.0958 0.095 Uiso 0.67 1 d R P C 1
O3M_b O 0.5551(5) 0.3629(3) -0.0816(4) 0.0458(18) Uiso 0.33 1 d D P B 2
H3M_b H 0.6058 0.3693 -0.1053 0.069 Uiso 0.33 1 calc GR P B 2
O2M O 0.6785(3) 0.41600(17) 0.11720(16) 0.1152(14) Uani 1 1 d . . . .
H2M H 0.6251 0.4037 0.0962 0.173 Uiso 1 1 d R . . .
N4N N 0.94022(19) 0.29429(12) 0.23686(15) 0.0363(6) Uani 1 1 d . . . .
N5N N 0.93248(19) 0.29632(12) 0.17460(17) 0.0358(6) Uani 1 1 d . . . .
N6N N 0.9340(2) 0.29563(12) 0.11206(14) 0.0374(7) Uani 1 1 d . . . .
C2M C 0.6832(3) 0.3623(2) 0.1652(2) 0.0739(13) Uani 1 1 d . . . .
H2MA H 0.6804 0.3207 0.1386 0.111 Uiso 1 1 d GR . . .
H2MB H 0.6261 0.3648 0.1959 0.111 Uiso 1 1 d GR . . .
H2MC H 0.7456 0.3641 0.1943 0.111 Uiso 1 1 d GR . . .
O1W O 0.8395(2) 0.40331(12) 0.03856(12) 0.0627(7) Uani 1 1 d . . . .
H1WA H 0.7800 0.4037 0.0509 0.094 Uiso 1 1 d R . . .
H1WB H 0.8734 0.3721 0.0565 0.094 Uiso 1 1 d R . . .
O3W_c O 0.568(2) 0.4238(12) -0.0149(13) 0.071(4) Uiso 0.17 1 d . P D 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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
O1A Ni1 Ni2 47.56(5)
O1A Ni1 O1B 81.33(7)
O1A Ni1 O3A 166.77(7)
O1A Ni1 N1A 94.29(7)
O1A Ni1 N1N 78.25(7)
O1A Ni1 N2A 98.08(7)
O1B Ni1 Ni2 45.85(5)
O1B Ni1 O3A 88.75(6)
O1B Ni1 N1A 100.32(8)
O1B Ni1 N1N 76.77(7)
O1B Ni1 N2A 174.51(8)
O3A Ni1 Ni2 119.28(5)
N1A Ni1 Ni2 124.92(6)
N1A Ni1 O3A 96.10(7)
N1A Ni1 N1N 172.28(8)
N1N Ni1 Ni2 48.13(6)
N1N Ni1 O3A 91.01(7)
N2A Ni1 Ni2 130.33(6)
N2A Ni1 O3A 90.95(7)
N2A Ni1 N1A 85.16(8)
N2A Ni1 N1N 97.76(8)
O1A Ni2 Ni1 45.87(4)
O1A Ni2 O3B 88.41(7)
O1A Ni2 N1B 100.01(8)
O1A Ni2 N1N 77.27(7)
O1B Ni2 Ni1 47.27(5)
O1B Ni2 O1A 81.11(7)
O1B Ni2 O3B 166.70(7)
O1B Ni2 N1B 93.90(8)
O1B Ni2 N1N 78.05(7)
O1B Ni2 N2B 98.93(8)
O3B Ni2 Ni1 119.45(5)
N1B Ni2 Ni1 124.33(6)
N1B Ni2 O3B 95.99(8)
N1B Ni2 N1N 171.78(8)
N1N Ni2 Ni1 48.47(6)
N1N Ni2 O3B 91.70(8)
N2B Ni2 Ni1 130.69(6)
N2B Ni2 O1A 174.37(8)
N2B Ni2 O3B 90.69(8)
N2B Ni2 N1B 85.61(9)
N2B Ni2 N1N 97.20(8)
Ni1 O1A Ni2 86.57(6)
C1A O1A Ni1 123.82(15)
C1A O1A Ni2 142.23(15)
Ni2 O1B Ni1 86.88(7)
C1B O1B Ni1 142.54(15)
C1B O1B Ni2 123.51(14)
C2A O2A C21A 117.05(19)
C2B O2B C21B 115.6(2)
C16A O3A Ni1 111.72(14)
C16B O3B Ni2 114.53(15)
C15A O4A C41A 117.4(2)
C15B O4B C41B 116.5(2)
C7A N1A Ni1 109.03(14)
C8A N1A Ni1 108.10(15)
C8A N1A C7A 111.36(19)
C31A N1A Ni1 111.91(15)
C31A N1A C7A 107.04(19)
C31A N1A C8A 109.42(19)
C7B N1B Ni2 109.34(15)
C7B N1B C8B 111.0(2)
C8B N1B Ni2 107.43(17)
C31B N1B Ni2 112.69(16)
C31B N1B C7B 106.9(2)
C31B N1B C8B 109.6(2)
Ni2 N1N Ni1 83.40(8)
N2N N1N Ni1 139.00(17)
N2N N1N Ni2 137.05(17)
C9A N2A Ni1 104.54(15)
C9A N2A C10A 109.34(18)
C10A N2A Ni1 112.35(15)
C32A N2A Ni1 112.76(15)
C32A N2A C9A 108.95(19)
C32A N2A C10A 108.75(19)
C9B N2B Ni2 103.97(16)
C9B N2B C10B 108.6(2)
C10B N2B Ni2 112.96(17)
C32B N2B Ni2 113.52(16)
C32B N2B C9B 108.9(2)
C32B N2B C10B 108.6(2)
N3N N2N N1N 179.6(3)
O1A C1A C2A 119.9(2)
O1A C1A C6A 122.4(2)
C2A C1A C6A 117.7(2)
O1B C1B C2B 120.0(2)
O1B C1B C6B 122.3(2)
C6B C1B C2B 117.5(2)
O2A C2A C1A 115.0(2)
O2A C2A C3A 123.7(2)
C3A C2A C1A 121.2(2)
O2B C2B C1B 114.4(2)
C3B C2B O2B 123.8(2)
C3B C2B C1B 121.8(2)
C2A C3A C4A 120.8(2)
C2B C3B C4B 120.6(2)
C3A C4A C17A 120.0(2)
C5A C4A C3A 118.0(2)
C5A C4A C17A 121.9(2)
C3B C4B C17B 120.4(2)
C5B C4B C3B 117.7(2)
C5B C4B C17B 121.9(2)
C4A C5A C6A 122.2(2)
C4B C5B C6B 122.6(2)
C1A C6A C7A 119.8(2)
C5A C6A C1A 120.1(2)
C5A C6A C7A 120.1(2)
C1B C6B C7B 120.1(2)
C5B C6B C1B 119.9(2)
C5B C6B C7B 120.0(2)
N1A C7A C6A 115.0(2)
N1B C7B C6B 114.9(2)
N1A C8A C9A 112.0(2)
N1B C8B C9B 111.7(2)
N2A C9A C8A 110.3(2)
N2B C9B C8B 110.9(2)
N2A C10A C11A 112.82(19)
N2B C10B C11B 113.7(2)
C12A C11A C10A 122.0(2)
C16A C11A C10A 120.5(2)
C16A C11A C12A 117.5(2)
C12B C11B C10B 121.8(3)
C16B C11B C10B 120.0(3)
C16B C11B C12B 118.1(3)
C13A C12A C11A 122.5(2)
C13B C12B C11B 121.7(3)
C12A C13A C14A 118.8(2)
C12A C13A C18A 120.9(3)
C14A C13A C18A 120.3(3)
C12B C13B C14B 119.0(3)
C12B C13B C18B 120.6(3)
C14B C13B C18B 120.4(3)
C15A C14A C13A 119.7(3)
C15B C14B C13B 120.5(3)
O4A C15A C14A 125.4(2)
O4A C15A C16A 114.4(2)
C14A C15A C16A 120.3(2)
O4B C15B C14B 126.1(3)
O4B C15B C16B 114.4(2)
C14B C15B C16B 119.5(3)
C11A C16A O3A 117.7(2)
C15A C16A O3A 121.1(2)
C15A C16A C11A 121.2(2)
C11B C16B O3B 117.9(3)
C11B C16B C15B 121.2(3)
C15B C16B O3B 120.9(3)
N4N N5N N6N 173.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni1 Ni2 2.8128(4)
Ni1 O1A 2.0226(16)
Ni1 O1B 2.0691(17)
Ni1 O3A 2.1340(16)
Ni1 N1A 2.092(2)
Ni1 N1N 2.120(2)
Ni1 N2A 2.087(2)
Ni2 O1A 2.0794(17)
Ni2 O1B 2.0212(17)
Ni2 O3B 2.1170(17)
Ni2 N1B 2.099(2)
Ni2 N1N 2.109(2)
Ni2 N2B 2.079(2)
O1A C1A 1.334(3)
O1B C1B 1.340(3)
O2A C2A 1.387(3)
O2A C21A 1.428(3)
O2B C2B 1.389(3)
O2B C21B 1.437(3)
O3A C16A 1.397(3)
O3B C16B 1.396(3)
O4A C15A 1.379(3)
O4A C41A 1.414(3)
O4B C15B 1.380(3)
O4B C41B 1.434(4)
N1A C7A 1.496(3)
N1A C8A 1.487(3)
N1A C31A 1.483(3)
N1B C7B 1.489(3)
N1B C8B 1.501(3)
N1B C31B 1.486(3)
N1N N2N 1.192(3)
N2A C9A 1.495(3)
N2A C10A 1.496(3)
N2A C32A 1.477(3)
N2B C9B 1.489(3)
N2B C10B 1.499(3)
N2B C32B 1.476(3)
N2N N3N 1.166(3)
C1A C2A 1.408(3)
C1A C6A 1.409(3)
C1B C2B 1.412(3)
C1B C6B 1.405(3)
C2A C3A 1.388(3)
C2B C3B 1.378(4)
C3A C4A 1.402(3)
C3B C4B 1.405(4)
C4A C5A 1.382(3)
C4A C17A 1.509(4)
C4B C5B 1.384(4)
C4B C17B 1.514(4)
C5A C6A 1.394(3)
C5B C6B 1.391(3)
C6A C7A 1.512(3)
C6B C7B 1.511(3)
C8A C9A 1.514(3)
C8B C9B 1.516(4)
C10A C11A 1.497(4)
C10B C11B 1.500(4)
C11A C12A 1.396(4)
C11A C16A 1.385(3)
C11B C12B 1.393(4)
C11B C16B 1.387(4)
C12A C13A 1.376(4)
C12B C13B 1.388(4)
C13A C14A 1.398(4)
C13A C18A 1.513(4)
C13B C14B 1.388(4)
C13B C18B 1.506(4)
C14A C15A 1.384(4)
C14B C15B 1.385(4)
C15A C16A 1.384(4)
C15B C16B 1.391(4)
O1M C1M_a 1.306(6)
C3M_b O3M_b 1.356(9)
O2M C2M 1.414(5)
N4N N5N 1.178(4)
N5N N6N 1.184(3)
