#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:13:57 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228354 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/17/7121767.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_7121767
loop_
_publ_author_name
'Fotopoulou, Eirini'
'Martínez-Lillo, Jose'
'Siczek, Milosz'
'Lis, Tadeusz'
'Tangoulis, Vassilis'
'Evangelisti, Marco'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 A [Cr₂Ni] coordination polymer: slow relaxation of
 magnetization in quasi-one-dimensional ferromagnetic chains.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6153
_journal_page_last               6156
_journal_paper_doi               10.1039/c8cc02583e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C62 H60 Cr2 N4 Ni O14'
_chemical_formula_sum            'C62 H60 Cr2 N4 Ni O14'
_chemical_formula_weight         1247.85
_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_method           SHELXL-2013
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                118.00(5)
_cell_angle_beta                 103.90(5)
_cell_angle_gamma                92.20(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8310(18)
_cell_length_b                   13.443(4)
_cell_length_c                   13.675(4)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.8
_cell_volume                     1369.6(11)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Xcalibur, ccd camera Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.817
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
       model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0456
_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)+(0.0275P)²+0.9675P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4767
_reflns_number_total             6177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc02583e2.cif
_cod_data_source_block           ef435ra
_cod_depositor_comments          'Adding full bibliography for 7121767.cif.'
_cod_original_cell_volume        1369.6(9)
_cod_database_code               7121767
_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_min   0.766
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-2
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
Ni Ni 0.5000 0.5000 0.5000 0.00999(12) Uani 1 2 d S . P
Cr Cr 0.83216(5) 0.44733(4) 0.21224(4) 0.01059(11) Uani 1 1 d . . .
C1A C 0.8772(3) 0.2077(2) -0.0038(2) 0.0123(5) Uani 1 1 d . . .
C2A C 0.9468(3) 0.3143(2) 0.0152(2) 0.0123(5) Uani 1 1 d . . .
O2A O 0.9211(2) 0.41387(16) 0.08728(16) 0.0146(4) Uani 1 1 d . . .
C3A C 1.0482(3) 0.3154(2) -0.0519(2) 0.0154(6) Uani 1 1 d . . .
H3A H 1.0910 0.3862 -0.0428 0.018 Uiso 1 1 calc R U .
C4A C 1.0838(3) 0.2172(2) -0.1279(2) 0.0176(6) Uani 1 1 d . . .
H4A H 1.1516 0.2210 -0.1710 0.021 Uiso 1 1 calc R U .
C5A C 1.0684(3) 0.0070(3) -0.2225(2) 0.0194(6) Uani 1 1 d . . .
H5A H 1.1395 0.0114 -0.2632 0.023 Uiso 1 1 calc R U .
C6A C 1.0109(3) -0.0972(2) -0.2387(2) 0.0188(6) Uani 1 1 d . . .
H6A H 1.0408 -0.1646 -0.2908 0.023 Uiso 1 1 calc R U .
C7A C 0.9072(3) -0.1038(2) -0.1778(2) 0.0171(6) Uani 1 1 d . . .
H7A H 0.8679 -0.1761 -0.1884 0.020 Uiso 1 1 calc R U .
C8A C 0.8621(3) -0.0073(2) -0.1032(2) 0.0154(6) Uani 1 1 d . . .
H8A H 0.7916 -0.0140 -0.0631 0.018 Uiso 1 1 calc R U .
C9A C 0.9180(3) 0.1023(2) -0.0843(2) 0.0123(5) Uani 1 1 d . . .
C10A C 1.0239(3) 0.1083(2) -0.1461(2) 0.0154(6) Uani 1 1 d . . .
C11A C 0.7561(3) 0.2004(2) 0.0481(2) 0.0123(5) Uani 1 1 d . . .
H11A H 0.7008 0.1261 0.0213 0.015 Uiso 1 1 calc R U .
N1A N 0.7159(2) 0.28555(19) 0.12776(19) 0.0118(5) Uani 1 1 d . . .
C12A C 0.5805(3) 0.2671(2) 0.1678(2) 0.0122(5) Uani 1 1 d . . .
C13A C 0.5678(3) 0.1580(2) 0.1766(2) 0.0164(6) Uani 1 1 d . . .
H13A H 0.5384 0.0911 0.0987 0.025 Uiso 1 1 calc R U .
H13B H 0.4867 0.1577 0.2144 0.025 Uiso 1 1 calc R U .
H13C H 0.6701 0.1554 0.2223 0.025 Uiso 1 1 calc R U .
C14A C 0.4271(3) 0.2691(3) 0.0878(2) 0.0193(6) Uani 1 1 d . . .
H14A H 0.4391 0.3387 0.0820 0.029 Uiso 1 1 calc R U .
H14B H 0.3391 0.2682 0.1197 0.029 Uiso 1 1 calc R U .
H14C H 0.4049 0.2018 0.0107 0.029 Uiso 1 1 calc R U .
C15A C 0.6056(3) 0.3723(2) 0.2887(2) 0.0100(5) Uani 1 1 d . . .
O15A O 0.7136(2) 0.45745(15) 0.32247(15) 0.0127(4) Uani 1 1 d . . .
O16A O 0.5168(2) 0.37054(15) 0.34598(15) 0.0120(4) Uani 1 1 d . . .
C1B C 0.7407(3) 0.7083(2) 0.2960(2) 0.0120(5) Uani 1 1 d . . .
C2B C 0.6370(3) 0.6139(2) 0.1964(2) 0.0142(6) Uani 1 1 d . . .
O2B O 0.6673(2) 0.50931(16) 0.14880(16) 0.0157(4) Uani 1 1 d . . .
C3B C 0.4912(3) 0.6324(3) 0.1392(2) 0.0183(6) Uani 1 1 d . . .
H3B H 0.4213 0.5696 0.0714 0.022 Uiso 1 1 calc R U .
C4B C 0.4519(3) 0.7373(3) 0.1800(3) 0.0184(6) Uani 1 1 d . . .
H4B H 0.3553 0.7467 0.1390 0.022 Uiso 1 1 calc R U .
C5B C 0.5040(4) 0.9435(3) 0.3247(3) 0.0242(7) Uani 1 1 d . . .
H5B H 0.4084 0.9527 0.2826 0.029 Uiso 1 1 calc R U .
C6B C 0.5949(4) 1.0356(3) 0.4254(3) 0.0255(7) Uani 1 1 d . . .
H6B H 0.5626 1.1081 0.4534 0.031 Uiso 1 1 calc R U .
C7B C 0.7366(3) 1.0216(3) 0.4869(3) 0.0237(7) Uani 1 1 d . . .
H7B H 0.7995 1.0852 0.5574 0.028 Uiso 1 1 calc R U .
C8B C 0.7857(3) 0.9178(2) 0.4469(3) 0.0180(6) Uani 1 1 d . . .
H8B H 0.8825 0.9110 0.4901 0.022 Uiso 1 1 calc R U .
C9B C 0.6950(3) 0.8205(2) 0.3425(2) 0.0146(6) Uani 1 1 d . . .
C10B C 0.5495(3) 0.8345(2) 0.2820(3) 0.0169(6) Uani 1 1 d . . .
C11B C 0.8982(3) 0.6986(2) 0.3462(2) 0.0126(5) Uani 1 1 d . . .
H11B H 0.9678 0.7680 0.4040 0.015 Uiso 1 1 calc R U .
N1B N 0.9549(2) 0.60562(18) 0.32090(18) 0.0107(5) Uani 1 1 d . . .
C12B C 1.1245(3) 0.6100(2) 0.3750(2) 0.0120(5) Uani 1 1 d . . .
C13B C 1.2248(3) 0.6361(2) 0.3091(3) 0.0169(6) Uani 1 1 d . . .
H13D H 1.1866 0.5787 0.2266 0.025 Uiso 1 1 calc R U .
H13E H 1.3361 0.6339 0.3402 0.025 Uiso 1 1 calc R U .
H13F H 1.2154 0.7123 0.3184 0.025 Uiso 1 1 calc R U .
C14B C 1.1798(3) 0.6950(2) 0.5048(2) 0.0167(6) Uani 1 1 d . . .
H14D H 1.1674 0.7720 0.5178 0.025 Uiso 1 1 calc R U .
H14E H 1.2915 0.6943 0.5364 0.025 Uiso 1 1 calc R U .
H14F H 1.1159 0.6732 0.5435 0.025 Uiso 1 1 calc R U .
C15B C 1.1398(3) 0.4896(2) 0.3586(2) 0.0121(5) Uani 1 1 d . . .
O15B O 1.2664(2) 0.47438(15) 0.40730(16) 0.0139(4) Uani 1 1 d . . .
O16B O 1.0187(2) 0.40968(15) 0.29405(16) 0.0127(4) Uani 1 1 d . . .
O1M O 0.5764(2) 0.62143(16) 0.46217(17) 0.0133(4) Uani 1 1 d . . .
H1M H 0.629(4) 0.587(3) 0.419(3) 0.053(13) Uiso 1 1 d . . .
C1M C 0.6767(3) 0.7265(2) 0.5535(2) 0.0191(6) Uani 1 1 d . . .
H1M1 H 0.6220 0.7666 0.6118 0.029 Uiso 1 1 calc R U .
H1M2 H 0.7015 0.7748 0.5217 0.029 Uiso 1 1 calc R U .
H1M3 H 0.7751 0.7098 0.5895 0.029 Uiso 1 1 calc R U .
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'
Cr Cr 0.3209 0.6236 '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
O16A Ni O16A 180.0 2_666 .
O16A Ni O15B 83.87(10) 2_666 2_766
O16A Ni O15B 96.13(10) . 2_766
O16A Ni O15B 96.13(10) 2_666 1_455
O16A Ni O15B 83.87(10) . 1_455
O15B Ni O15B 180.0 2_766 1_455
O16A Ni O1M 90.86(8) 2_666 2_666
O16A Ni O1M 89.14(8) . 2_666
O15B Ni O1M 94.36(9) 2_766 2_666
O15B Ni O1M 85.64(9) 1_455 2_666
O16A Ni O1M 89.14(8) 2_666 .
O16A Ni O1M 90.86(8) . .
O15B Ni O1M 85.64(9) 2_766 .
O15B Ni O1M 94.36(9) 1_455 .
O1M Ni O1M 180.0 2_666 .
O2A Cr O2B 90.54(9) . .
O2A Cr O16B 90.78(8) . .
O2B Cr O16B 170.77(8) . .
O2A Cr O15A 170.20(8) . .
O2B Cr O15A 87.82(8) . .
O16B Cr O15A 92.39(8) . .
O2A Cr N1B 97.56(10) . .
O2B Cr N1B 89.68(10) . .
O16B Cr N1B 81.09(10) . .
O15A Cr N1B 92.09(9) . .
O2A Cr N1A 89.98(10) . .
O2B Cr N1A 96.76(10) . .
O16B Cr N1A 92.37(10) . .
O15A Cr N1A 80.63(9) . .
N1B Cr N1A 170.05(9) . .
C2A C1A C11A 121.1(2) . .
C2A C1A C9A 120.0(2) . .
C11A C1A C9A 118.7(2) . .
O2A C2A C1A 124.9(2) . .
O2A C2A C3A 116.2(2) . .
C1A C2A C3A 118.8(2) . .
C2A O2A Cr 126.88(17) . .
C4A C3A C2A 120.9(3) . .
C4A C3A H3A 119.5 . .
C2A C3A H3A 119.5 . .
C3A C4A C10A 122.6(2) . .
C3A C4A H4A 118.7 . .
C10A C4A H4A 118.7 . .
C6A C5A C10A 121.0(3) . .
C6A C5A H5A 119.5 . .
C10A C5A H5A 119.5 . .
C5A C6A C7A 119.6(3) . .
C5A C6A H6A 120.2 . .
C7A C6A H6A 120.2 . .
C8A C7A C6A 120.7(3) . .
C8A C7A H7A 119.6 . .
C6A C7A H7A 119.6 . .
C7A C8A C9A 121.7(2) . .
C7A C8A H8A 119.2 . .
C9A C8A H8A 119.2 . .
C8A C9A C10A 117.2(2) . .
C8A C9A C1A 123.8(2) . .
C10A C9A C1A 118.9(2) . .
C5A C10A C4A 121.6(2) . .
C5A C10A C9A 119.8(3) . .
C4A C10A C9A 118.6(2) . .
N1A C11A C1A 126.0(3) . .
N1A C11A H11A 117.0 . .
C1A C11A H11A 117.0 . .
C11A N1A C12A 120.6(2) . .
C11A N1A Cr 124.44(18) . .
C12A N1A Cr 114.86(17) . .
N1A C12A C13A 114.3(2) . .
N1A C12A C14A 108.7(2) . .
C13A C12A C14A 111.0(2) . .
N1A C12A C15A 105.9(2) . .
C13A C12A C15A 109.4(2) . .
C14A C12A C15A 107.1(2) . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C12A C14A H14A 109.5 . .
C12A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C12A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
O16A C15A O15A 123.8(2) . .
O16A C15A C12A 118.0(2) . .
O15A C15A C12A 118.2(2) . .
C15A O15A Cr 117.40(17) . .
C15A O16A Ni 128.50(18) . .
C2B C1B C11B 121.2(2) . .
C2B C1B C9B 120.0(2) . .
C11B C1B C9B 118.5(3) . .
O2B C2B C1B 124.4(2) . .
O2B C2B C3B 116.8(3) . .
C1B C2B C3B 118.8(3) . .
C2B O2B Cr 128.32(18) . .
C4B C3B C2B 121.0(3) . .
C4B C3B H3B 119.5 . .
C2B C3B H3B 119.5 . .
C3B C4B C10B 122.5(3) . .
C3B C4B H4B 118.8 . .
C10B C4B H4B 118.8 . .
C6B C5B C10B 121.2(3) . .
C6B C5B H5B 119.4 . .
C10B C5B H5B 119.4 . .
C5B C6B C7B 119.1(3) . .
C5B C6B H6B 120.4 . .
C7B C6B H6B 120.4 . .
C8B C7B C6B 121.2(3) . .
C8B C7B H7B 119.4 . .
C6B C7B H7B 119.4 . .
C7B C8B C9B 121.3(3) . .
C7B C8B H8B 119.3 . .
C9B C8B H8B 119.3 . .
C8B C9B C10B 117.3(3) . .
C8B C9B C1B 123.8(3) . .
C10B C9B C1B 118.9(3) . .
C5B C10B C4B 121.4(3) . .
C5B C10B C9B 119.8(3) . .
C4B C10B C9B 118.7(3) . .
N1B C11B C1B 126.7(3) . .
N1B C11B H11B 116.6 . .
C1B C11B H11B 116.6 . .
C11B N1B C12B 120.4(2) . .
C11B N1B Cr 125.43(19) . .
C12B N1B Cr 114.14(17) . .
N1B C12B C14B 112.6(2) . .
N1B C12B C15B 106.7(2) . .
C14B C12B C15B 107.8(2) . .
N1B C12B C13B 108.5(2) . .
C14B C12B C13B 112.3(2) . .
C15B C12B C13B 108.7(2) . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C12B C14B H14D 109.5 . .
C12B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C12B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
O15B C15B O16B 123.2(2) . .
O15B C15B C12B 119.1(2) . .
O16B C15B C12B 117.7(2) . .
C15B O15B Ni 162.16(18) . 1_655
C15B O16B Cr 117.30(17) . .
C1M O1M Ni 119.49(16) . .
C1M O1M H1M 107(3) . .
Ni O1M H1M 102(3) . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni O16A 2.053(2) 2_666
Ni O16A 2.053(2) .
Ni O15B 2.064(2) 2_766
Ni O15B 2.064(2) 1_455
Ni O1M 2.0649(19) 2_666
Ni O1M 2.0650(19) .
Cr O2A 1.9208(19) .
Cr O2B 1.932(2) .
Cr O16B 1.983(2) .
Cr O15A 1.9911(19) .
Cr N1B 1.998(3) .
Cr N1A 2.004(3) .
C1A C2A 1.417(4) .
C1A C11A 1.442(3) .
C1A C9A 1.453(4) .
C2A O2A 1.306(3) .
C2A C3A 1.432(3) .
C3A C4A 1.351(4) .
C3A H3A 0.9500 .
C4A C10A 1.422(4) .
C4A H4A 0.9500 .
C5A C6A 1.367(4) .
C5A C10A 1.415(4) .
C5A H5A 0.9500 .
C6A C7A 1.403(4) .
C6A H6A 0.9500 .
C7A C8A 1.369(4) .
C7A H7A 0.9500 .
C8A C9A 1.416(4) .
C8A H8A 0.9500 .
C9A C10A 1.426(3) .
C11A N1A 1.292(3) .
C11A H11A 0.9500 .
N1A C12A 1.487(3) .
C12A C13A 1.528(4) .
C12A C14A 1.534(4) .
C12A C15A 1.545(4) .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A O16A 1.241(3) .
C15A O15A 1.281(3) .
C1B C2B 1.411(4) .
C1B C11B 1.436(4) .
C1B C9B 1.453(4) .
C2B O2B 1.314(3) .
C2B C3B 1.433(4) .
C3B C4B 1.346(4) .
C3B H3B 0.9500 .
C4B C10B 1.422(4) .
C4B H4B 0.9500 .
C5B C6B 1.365(5) .
C5B C10B 1.416(4) .
C5B H5B 0.9500 .
C6B C7B 1.403(4) .
C6B H6B 0.9500 .
C7B C8B 1.370(4) .
C7B H7B 0.9500 .
C8B C9B 1.417(4) .
C8B H8B 0.9500 .
C9B C10B 1.423(4) .
C11B N1B 1.287(3) .
C11B H11B 0.9500 .
N1B C12B 1.488(3) .
C12B C14B 1.526(4) .
C12B C15B 1.542(4) .
C12B C13B 1.542(4) .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B O15B 1.234(3) .
C15B O16B 1.283(3) .
O15B Ni 2.064(2) 1_655
O1M C1M 1.433(4) .
O1M H1M 0.82(4) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13B H13E O1M 0.98 2.43 3.373(4) 161.2 1_655
O1M H1M O15A 0.82(4) 1.94(4) 2.709(3) 157(4) .
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
C11A C1A C2A O2A 6.7(4) .
C9A C1A C2A O2A -178.4(2) .
C11A C1A C2A C3A -170.5(2) .
C9A C1A C2A C3A 4.3(4) .
C1A C2A O2A Cr 17.4(4) .
C3A C2A O2A Cr -165.33(18) .
O2A C2A C3A C4A 179.2(3) .
C1A C2A C3A C4A -3.3(4) .
C2A C3A C4A C10A 0.1(4) .
C10A C5A C6A C7A -0.6(4) .
C5A C6A C7A C8A 0.6(4) .
C6A C7A C8A C9A -0.2(4) .
C7A C8A C9A C10A -0.1(4) .
C7A C8A C9A C1A -178.3(3) .
C2A C1A C9A C8A 175.9(2) .
C11A C1A C9A C8A -9.2(4) .
C2A C1A C9A C10A -2.2(4) .
C11A C1A C9A C10A 172.7(2) .
C6A C5A C10A C4A 179.6(3) .
C6A C5A C10A C9A 0.3(4) .
C3A C4A C10A C5A -177.1(3) .
C3A C4A C10A C9A 2.1(4) .
C8A C9A C10A C5A 0.0(4) .
C1A C9A C10A C5A 178.3(3) .
C8A C9A C10A C4A -179.2(2) .
C1A C9A C10A C4A -1.0(4) .
C2A C1A C11A N1A -11.1(4) .
C9A C1A C11A N1A 174.0(3) .
C1A C11A N1A C12A 175.4(2) .
C1A C11A N1A Cr -8.1(4) .
C11A N1A C12A C13A 38.5(3) .
Cr N1A C12A C13A -138.37(19) .
C11A N1A C12A C14A -86.2(3) .
Cr N1A C12A C14A 97.0(2) .
C11A N1A C12A C15A 159.0(2) .
Cr N1A C12A C15A -17.8(2) .
N1A C12A C15A O16A -172.0(2) .
C13A C12A C15A O16A -48.3(3) .
C14A C12A C15A O16A 72.1(3) .
N1A C12A C15A O15A 10.1(3) .
C13A C12A C15A O15A 133.8(2) .
C14A C12A C15A O15A -105.8(3) .
O16A C15A O15A Cr -175.46(19) .
C12A C15A O15A Cr 2.3(3) .
O15A C15A O16A Ni 5.0(4) .
C12A C15A O16A Ni -172.79(16) .
C11B C1B C2B O2B 7.0(4) .
C9B C1B C2B O2B -179.4(2) .
C11B C1B C2B C3B -170.2(2) .
C9B C1B C2B C3B 3.5(4) .
C1B C2B O2B Cr 13.2(4) .
C3B C2B O2B Cr -169.55(17) .
O2B C2B C3B C4B -178.3(2) .
C1B C2B C3B C4B -1.0(4) .
C2B C3B C4B C10B -1.2(4) .
C10B C5B C6B C7B 0.4(5) .
C5B C6B C7B C8B 0.8(5) .
C6B C7B C8B C9B -0.4(4) .
C7B C8B C9B C10B -1.2(4) .
C7B C8B C9B C1B -179.8(3) .
C2B C1B C9B C8B 174.8(2) .
C11B C1B C9B C8B -11.4(4) .
C2B C1B C9B C10B -3.9(4) .
C11B C1B C9B C10B 169.9(2) .
C6B C5B C10B C4B 177.2(3) .
C6B C5B C10B C9B -2.0(4) .
C3B C4B C10B C5B -178.6(3) .
C3B C4B C10B C9B 0.7(4) .
C8B C9B C10B C5B 2.3(4) .
C1B C9B C10B C5B -178.9(2) .
C8B C9B C10B C4B -177.0(2) .
C1B C9B C10B C4B 1.8(4) .
C2B C1B C11B N1B -11.0(4) .
C9B C1B C11B N1B 175.2(2) .
C1B C11B N1B C12B 175.9(2) .
C1B C11B N1B Cr -4.9(4) .
C11B N1B C12B C14B 44.0(3) .
Cr N1B C12B C14B -135.24(19) .
C11B N1B C12B C15B 162.2(2) .
Cr N1B C12B C15B -17.1(2) .
C11B N1B C12B C13B -80.9(3) .
Cr N1B C12B C13B 99.8(2) .
N1B C12B C15B O15B -172.1(2) .
C14B C12B C15B O15B -50.9(3) .
C13B C12B C15B O15B 71.1(3) .
N1B C12B C15B O16B 7.9(3) .
C14B C12B C15B O16B 129.1(2) .
C13B C12B C15B O16B -108.9(2) .
O16B C15B O15B Ni 171.7(4) 1_655
C12B C15B O15B Ni -8.3(7) 1_655
O15B C15B O16B Cr -174.82(19) .
C12B C15B O16B Cr 5.2(3) .
