#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015267.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_7015267
loop_
_publ_author_name
'Haak, Robert M.'
'Castilla, Ana M.'
'Belmonte, Marta Martínez'
'Escudero-Adán, Eduardo C'
'Benet-Buchholz, Jordi'
'Kleij, Arjan W.'
_publ_section_title
;
 Access to multinuclear salen complexes using olefin metathesis.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3352
_journal_page_last               3364
_journal_paper_doi               10.1039/c0dt01411g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H42 N2 Ni O7'
_chemical_formula_weight         601.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.3410(10)
_cell_angle_beta                 100.392(2)
_cell_angle_gamma                94.466(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3200(4)
_cell_length_b                   13.9529(8)
_cell_length_c                   14.0274(8)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.52
_cell_volume                     1462.16(14)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43064
_diffrn_reflns_theta_full        36.39
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         22969
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                20303
_reflns_number_total             22969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01411g.txt
_cod_data_source_block           rmh157-p1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7015267
loop_
_symmetry_equiv_pos_as_xyz
'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
C1A C 0.32011(14) 0.13219(7) 0.99606(8) 0.0161(2) Uani 1 1 d . . .
C2A C 0.28998(15) 0.22887(8) 1.06951(9) 0.0191(2) Uani 1 1 d . . .
C3A C 0.22341(15) 0.23319(8) 1.15394(8) 0.0194(2) Uani 1 1 d . . .
H3A H 0.2054 0.2989 1.2018 0.023 Uiso 1 1 calc R . .
C4A C 0.18142(15) 0.14119(8) 1.17060(9) 0.0202(2) Uani 1 1 d . . .
C5A C 0.20886(15) 0.04786(8) 1.10050(9) 0.0206(2) Uani 1 1 d . . .
H5A H 0.1820 -0.0143 1.1109 0.025 Uiso 1 1 calc R . .
C6A C 0.27616(14) 0.04119(8) 1.01278(8) 0.0164(2) Uani 1 1 d . . .
C7A C 0.28623(14) -0.06084(7) 0.93741(9) 0.0179(2) Uani 1 1 d . . .
H7A H 0.2517 -0.1196 0.9515 0.021 Uiso 1 1 calc R . .
C8A C 0.2987(2) 0.41284(9) 1.11460(11) 0.0371(3) Uani 1 1 d . . .
H8A1 H 0.1808 0.4067 1.1153 0.056 Uiso 1 1 calc R . .
H8A2 H 0.3269 0.4660 1.0879 0.056 Uiso 1 1 calc R . .
H8A3 H 0.3649 0.4336 1.1866 0.056 Uiso 1 1 calc R . .
C9A C 0.10530(17) 0.14863(9) 1.26350(10) 0.0253(2) Uani 1 1 d . . .
H9A1 H -0.0107 0.1602 1.2478 0.030 Uiso 1 1 calc R . .
H9A2 H 0.1032 0.0809 1.2712 0.030 Uiso 1 1 calc R . .
C10A C 0.19563(18) 0.23438(10) 1.36574(10) 0.0265(3) Uani 1 1 d . . .
H10A H 0.3091 0.2327 1.3902 0.032 Uiso 1 1 calc R . .
C11A C 0.12937(19) 0.31358(10) 1.42586(10) 0.0284(3) Uani 1 1 d . . .
H11A H 0.0162 0.3180 1.4042 0.034 Uiso 1 1 calc R . .
H11B H 0.1954 0.3653 1.4902 0.034 Uiso 1 1 calc R . .
C12A C 0.32393(13) -0.18821(7) 0.77272(9) 0.01898(19) Uani 1 1 d . . .
H12A H 0.2218 -0.2027 0.7162 0.023 Uiso 1 1 calc R . .
C13A C 0.31461(16) -0.27510(8) 0.81347(10) 0.0242(3) Uani 1 1 d . . .
H13A H 0.2165 -0.2746 0.8443 0.029 Uiso 1 1 calc R . .
H13B H 0.4147 -0.2633 0.8694 0.029 Uiso 1 1 calc R . .
C14A C 0.30226(17) -0.38086(8) 0.72136(12) 0.0306(3) Uani 1 1 d . . .
H14A H 0.1967 -0.3950 0.6690 0.037 Uiso 1 1 calc R . .
H14B H 0.3017 -0.4372 0.7480 0.037 Uiso 1 1 calc R . .
C15A C 0.44665(17) -0.38255(8) 0.66732(11) 0.0305(3) Uani 1 1 d . . .
H15A H 0.4305 -0.4503 0.6054 0.037 Uiso 1 1 calc R . .
H15B H 0.5509 -0.3773 0.7173 0.037 Uiso 1 1 calc R . .
C16A C 0.46221(17) -0.29231(8) 0.63060(11) 0.0261(3) Uani 1 1 d . . .
H16A H 0.5629 -0.2920 0.6024 0.031 Uiso 1 1 calc R . .
H16B H 0.3651 -0.3023 0.5734 0.031 Uiso 1 1 calc R . .
C17A C 0.47220(13) -0.18804(7) 0.72377(8) 0.01869(19) Uani 1 1 d . . .
H17A H 0.5735 -0.1793 0.7789 0.022 Uiso 1 1 calc R . .
C18A C 0.53449(14) -0.09022(8) 0.62215(9) 0.0184(2) Uani 1 1 d . . .
H18A H 0.5612 -0.1537 0.5758 0.022 Uiso 1 1 calc R . .
C19A C 0.55819(14) 0.00012(8) 0.59738(8) 0.0172(2) Uani 1 1 d . . .
C20A C 0.61199(15) -0.01164(9) 0.50372(9) 0.0209(2) Uani 1 1 d . . .
H20A H 0.6316 -0.0786 0.4596 0.025 Uiso 1 1 calc R . .
C21A C 0.63638(16) 0.07100(9) 0.47527(9) 0.0214(2) Uani 1 1 d . . .
C22A C 0.60512(15) 0.17051(8) 0.54130(8) 0.0185(2) Uani 1 1 d . . .
H22A H 0.6178 0.2281 0.5215 0.022 Uiso 1 1 calc R . .
C23A C 0.55620(14) 0.18427(7) 0.63452(8) 0.0162(2) Uani 1 1 d . . .
C24A C 0.53205(13) 0.09886(7) 0.66586(8) 0.0148(2) Uani 1 1 d . . .
C25A C 0.70186(17) 0.06175(10) 0.37857(9) 0.0262(3) Uani 1 1 d . . .
H25A H 0.8107 0.1075 0.4015 0.031 Uiso 1 1 calc R . .
H25B H 0.7187 -0.0115 0.3415 0.031 Uiso 1 1 calc R . .
C26A C 0.58681(18) 0.09195(10) 0.30323(9) 0.0260(3) Uani 1 1 d . . .
H26A H 0.4810 0.0497 0.2699 0.031 Uiso 1 1 calc R . .
C27A C 0.62219(18) 0.17302(10) 0.27995(11) 0.0299(3) Uani 1 1 d . . .
H27A H 0.7269 0.2170 0.3118 0.036 Uiso 1 1 calc R . .
H27B H 0.5430 0.1875 0.2314 0.036 Uiso 1 1 calc R . .
C28A C 0.53430(16) 0.36424(8) 0.67508(10) 0.0224(2) Uani 1 1 d . . .
H28A H 0.6422 0.3787 0.6603 0.034 Uiso 1 1 calc R . .
H28B H 0.5157 0.4263 0.7327 0.034 Uiso 1 1 calc R . .
H28C H 0.4469 0.3473 0.6114 0.034 Uiso 1 1 calc R . .
N1A N 0.33853(12) -0.07907(6) 0.85183(7) 0.01683(17) Uani 1 1 d . . .
N2A N 0.48016(12) -0.09244(6) 0.70179(7) 0.01700(18) Uani 1 1 d . . .
Ni1A Ni 0.422553(11) 0.019601(7) 0.806481(8) 0.01460(3) Uani 1 1 d . . .
O1A O 0.38259(11) 0.13372(6) 0.91666(6) 0.01844(17) Uani 1 1 d . . .
O2A O 0.48922(11) 0.11828(5) 0.75654(6) 0.01767(16) Uani 1 1 d . . .
O3A O 0.53152(11) 0.27782(6) 0.70532(6) 0.01928(17) Uani 1 1 d . . .
O4A O 0.33320(13) 0.31307(6) 1.04684(7) 0.02509(19) Uani 1 1 d . . .
C1B C -0.10175(14) 0.86185(8) 0.79870(8) 0.0149(2) Uani 1 1 d . . .
C2B C -0.13123(14) 0.77665(8) 0.83036(8) 0.0151(2) Uani 1 1 d . . .
C3B C -0.18871(15) 0.78971(8) 0.91936(9) 0.0181(2) Uani 1 1 d . . .
H3B H -0.2054 0.7317 0.9382 0.022 Uiso 1 1 calc R . .
C4B C -0.22354(15) 0.88800(8) 0.98341(9) 0.0190(2) Uani 1 1 d . . .
C5B C -0.19223(15) 0.97210(8) 0.95685(9) 0.0173(2) Uani 1 1 d . . .
H5B H -0.2137 1.0389 0.9999 0.021 Uiso 1 1 calc R . .
C6B C -0.12882(14) 0.96083(8) 0.86674(8) 0.0145(2) Uani 1 1 d . . .
C7B C -0.08063(14) 1.05435(7) 0.85130(9) 0.0154(2) Uani 1 1 d . . .
H7B H -0.0960 1.1196 0.9013 0.019 Uiso 1 1 calc R . .
C8B C -0.10668(17) 0.59667(8) 0.79308(10) 0.0220(2) Uani 1 1 d . . .
H8B1 H -0.0225 0.6147 0.8584 0.033 Uiso 1 1 calc R . .
H8B2 H -0.0850 0.5344 0.7372 0.033 Uiso 1 1 calc R . .
H8B3 H -0.2165 0.5820 0.8054 0.033 Uiso 1 1 calc R . .
C9B C -0.29366(18) 0.89741(10) 1.07891(10) 0.0260(3) Uani 1 1 d . . .
H9B1 H -0.3189 0.9692 1.1126 0.031 Uiso 1 1 calc R . .
H9B2 H -0.3982 0.8474 1.0555 0.031 Uiso 1 1 calc R . .
C10B C -0.17274(18) 0.87480(10) 1.15831(10) 0.0253(3) Uani 1 1 d . . .
H10B H -0.0737 0.9239 1.1942 0.030 Uiso 1 1 calc R . .
C11B C -0.19257(19) 0.79294(11) 1.18215(11) 0.0284(3) Uani 1 1 d . . .
H11C H -0.2898 0.7419 1.1481 0.034 Uiso 1 1 calc R . .
H11D H -0.1096 0.7848 1.2334 0.034 Uiso 1 1 calc R . .
C12B C 0.05164(13) 1.15637(7) 0.77232(8) 0.01674(18) Uani 1 1 d . . .
H12B H 0.1747 1.1668 0.7968 0.020 Uiso 1 1 calc R . .
C13B C -0.00812(17) 1.25505(8) 0.83959(10) 0.0222(2) Uani 1 1 d . . .
H13C H 0.0206 1.2661 0.9150 0.027 Uiso 1 1 calc R . .
H13D H -0.1299 1.2477 0.8173 0.027 Uiso 1 1 calc R . .
C14B C 0.07624(18) 1.34865(8) 0.82482(10) 0.0263(2) Uani 1 1 d . . .
H14C H 0.0351 1.4130 0.8657 0.032 Uiso 1 1 calc R . .
H14D H 0.1971 1.3589 0.8532 0.032 Uiso 1 1 calc R . .
C15B C 0.04320(16) 1.33232(8) 0.70855(10) 0.0253(2) Uani 1 1 d . . .
H15C H 0.1046 1.3925 0.7022 0.030 Uiso 1 1 calc R . .
H15D H -0.0764 1.3300 0.6823 0.030 Uiso 1 1 calc R . .
C16B C 0.09613(16) 1.23042(8) 0.64014(10) 0.0211(2) Uani 1 1 d . . .
H16C H 0.0645 1.2188 0.5646 0.025 Uiso 1 1 calc R . .
H16D H 0.2179 1.2357 0.6601 0.025 Uiso 1 1 calc R . .
C17B C 0.01230(13) 1.13904(7) 0.65645(8) 0.01659(17) Uani 1 1 d . . .
H17B H -0.1101 1.1342 0.6333 0.020 Uiso 1 1 calc R . .
C18B C 0.11593(14) 1.01667(8) 0.51643(9) 0.0165(2) Uani 1 1 d . . .
H18B H 0.1383 1.0742 0.4977 0.020 Uiso 1 1 calc R . .
C19B C 0.15078(15) 0.91671(8) 0.44986(9) 0.0166(2) Uani 1 1 d . . .
C20B C 0.22275(16) 0.91173(8) 0.36459(9) 0.0187(2) Uani 1 1 d . . .
H20B H 0.2486 0.9740 0.3541 0.022 Uiso 1 1 calc R . .
C21B C 0.25629(15) 0.81775(9) 0.29608(9) 0.0193(2) Uani 1 1 d . . .
C22B C 0.21699(15) 0.72657(9) 0.31385(9) 0.0193(2) Uani 1 1 d . . .
H22B H 0.2392 0.6613 0.2678 0.023 Uiso 1 1 calc R . .
C23B C 0.14687(15) 0.73065(8) 0.39704(9) 0.0175(2) Uani 1 1 d . . .
C24B C 0.11135(15) 0.82704(8) 0.46935(9) 0.0159(2) Uani 1 1 d . . .
C25B C 0.33634(18) 0.81205(10) 0.20565(10) 0.0252(3) Uani 1 1 d . . .
H25C H 0.3446 0.8814 0.2013 0.030 Uiso 1 1 calc R . .
H25D H 0.4502 0.7971 0.2212 0.030 Uiso 1 1 calc R . .
C26B C 0.24405(18) 0.73007(10) 0.10034(10) 0.0236(3) Uani 1 1 d . . .
H26B H 0.1319 0.7350 0.0763 0.028 Uiso 1 1 calc R . .
C27B C 0.3058(2) 0.65152(10) 0.03815(11) 0.0271(3) Uani 1 1 d . . .
H27C H 0.4174 0.6437 0.0592 0.033 Uiso 1 1 calc R . .
H27D H 0.2385 0.6029 -0.0275 0.033 Uiso 1 1 calc R . .
C28B C 0.1424(3) 0.54751(11) 0.35403(13) 0.0438(4) Uani 1 1 d . . .
H28D H 0.0832 0.5269 0.2804 0.066 Uiso 1 1 calc R . .
H28E H 0.1087 0.4941 0.3791 0.066 Uiso 1 1 calc R . .
H28F H 0.2619 0.5540 0.3584 0.066 Uiso 1 1 calc R . .
N1B N -0.01758(12) 1.05512(6) 0.77343(7) 0.01452(17) Uani 1 1 d . . .
N2B N 0.05648(12) 1.03466(6) 0.59983(7) 0.01569(17) Uani 1 1 d . . .
Ni1B Ni 0.008172(11) 0.939607(7) 0.657789(8) 0.01292(3) Uani 1 1 d . . .
O1B O -0.05145(10) 0.84229(6) 0.71104(6) 0.01488(16) Uani 1 1 d . . .
O2B O 0.04467(11) 0.82434(6) 0.54587(6) 0.01733(17) Uani 1 1 d . . .
O3B O -0.10101(11) 0.68253(6) 0.76133(7) 0.01841(17) Uani 1 1 d . . .
O4B O 0.10400(14) 0.64539(6) 0.41805(7) 0.0267(2) Uani 1 1 d . . .
O1C O 0.7550(3) 0.42605(11) 0.50028(14) 0.0739(5) Uani 1 1 d . . .
H1C H 0.8332 0.4674 0.4994 0.111 Uiso 1 1 calc R . .
C1C C 0.6089(3) 0.42413(17) 0.4281(2) 0.0680(8) Uani 1 1 d . . .
H1C1 H 0.5702 0.4919 0.4548 0.102 Uiso 1 1 calc R . .
H1C2 H 0.5226 0.3683 0.4209 0.102 Uiso 1 1 calc R . .
H1C3 H 0.6335 0.4109 0.3588 0.102 Uiso 1 1 calc R . .
O1D O 0.84083(17) 0.29219(10) 0.04711(10) 0.0526(3) Uani 1 1 d . . .
H1D H 0.7693 0.3061 0.0059 0.079 Uiso 1 1 calc R . .
C1D C 0.7776(2) 0.29072(16) 0.13155(13) 0.0489(4) Uani 1 1 d . . .
H1D1 H 0.8635 0.2792 0.1820 0.073 Uiso 1 1 calc R . .
H1D2 H 0.6830 0.2339 0.1056 0.073 Uiso 1 1 calc R . .
H1D3 H 0.7415 0.3580 0.1667 0.073 Uiso 1 1 calc R . .
C1E C 0.8287(3) 0.53871(14) 0.03282(19) 0.0542(5) Uani 1 1 d . . .
H1E1 H 0.8914 0.6097 0.0596 0.081 Uiso 1 1 calc R . .
H1E2 H 0.8892 0.4883 -0.0107 0.081 Uiso 1 1 calc R . .
H1E3 H 0.8143 0.5214 0.0926 0.081 Uiso 1 1 calc R . .
O1E O 0.6738(2) 0.53407(11) -0.02834(17) 0.0747(6) Uani 1 1 d . . .
H1E H 0.6152 0.4760 -0.0441 0.112 Uiso 1 1 calc R . .
C1F C 0.6707(4) 0.6765(2) 0.3355(2) 0.0366(6) Uani 0.568(3) 1 d PDU A 1
H1F1 H 0.6744 0.7510 0.3492 0.055 Uiso 0.568(3) 1 calc PR A 1
H1F2 H 0.6050 0.6337 0.2638 0.055 Uiso 0.568(3) 1 calc PR A 1
H1F3 H 0.7834 0.6600 0.3419 0.055 Uiso 0.568(3) 1 calc PR A 1
O1F O 0.5981(3) 0.6547(2) 0.40909(19) 0.0632(7) Uani 0.568(3) 1 d PDU A 1
H1F H 0.6407 0.6073 0.4224 0.095 Uiso 0.568(3) 1 calc PRD A 1
C1F' C 0.6621(9) 0.6398(4) 0.3251(4) 0.0661(14) Uani 0.432(3) 1 d PDU A 2
H1F4 H 0.5737 0.6478 0.2734 0.099 Uiso 0.432(3) 1 calc PR A 2
H1F5 H 0.6305 0.5752 0.3342 0.099 Uiso 0.432(3) 1 calc PR A 2
H1F6 H 0.7646 0.6361 0.2997 0.099 Uiso 0.432(3) 1 calc PR A 2
O1F' O 0.6876(11) 0.7284(5) 0.4248(5) 0.160(3) Uani 0.432(3) 1 d PDU A 2
H1F' H 0.7142 0.7088 0.4744 0.240 Uiso 0.432(3) 1 calc PR A 2
O1W O 0.56022(13) 0.32584(7) 0.92444(7) 0.0291(2) Uani 1 1 d DU . .
H11W H 0.5113(9) 0.2899(3) 0.9515(4) 0.035 Uiso 1 1 d D . .
H12W H 0.4816(7) 0.3473(5) 0.8940(6) 0.035 Uiso 1 1 d D . .
O2W O 0.8843(2) 0.62935(10) 0.54359(9) 0.0528(4) Uani 1 1 d DU . .
H21W H 0.9685(6) 0.6011(5) 0.5555(8) 0.063 Uiso 1 1 d D . .
H22W H 0.8872(12) 0.6791(7) 0.6029(5) 0.063 Uiso 1 1 d D . .
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
_geom_angle_publ_flag
O1A C1A C6A 124.86(9) . . ?
O1A C1A C2A 118.18(10) . . ?
C6A C1A C2A 116.94(11) . . ?
O4A C2A C3A 125.18(9) . . ?
O4A C2A C1A 113.39(10) . . ?
C3A C2A C1A 121.44(10) . . ?
C2A C3A C4A 121.08(10) . . ?
C5A C4A C3A 118.12(11) . . ?
C5A C4A C9A 122.23(11) . . ?
C3A C4A C9A 119.64(10) . . ?
C4A C5A C6A 121.91(11) . . ?
C1A C6A C5A 120.50(9) . . ?
C1A C6A C7A 120.97(10) . . ?
C5A C6A C7A 118.36(10) . . ?
N1A C7A C6A 125.15(10) . . ?
C10A C9A C4A 113.61(11) . . ?
C11A C10A C9A 125.10(13) . . ?
N1A C12A C17A 105.21(8) . . ?
N1A C12A C13A 116.67(10) . . ?
C17A C12A C13A 110.96(9) . . ?
C12A C13A C14A 108.94(11) . . ?
C13A C14A C15A 111.53(10) . . ?
C14A C15A C16A 112.17(10) . . ?
C17A C16A C15A 109.51(11) . . ?
N2A C17A C12A 105.35(8) . . ?
N2A C17A C16A 116.99(10) . . ?
C12A C17A C16A 111.11(9) . . ?
N2A C18A C19A 125.63(9) . . ?
C24A C19A C20A 120.60(11) . . ?
C24A C19A C18A 120.70(11) . . ?
C20A C19A C18A 118.68(9) . . ?
C21A C20A C19A 121.68(10) . . ?
C20A C21A C22A 118.64(11) . . ?
C20A C21A C25A 122.68(10) . . ?
C22A C21A C25A 118.64(11) . . ?
C23A C22A C21A 120.58(11) . . ?
O3A C23A C22A 124.67(10) . . ?
O3A C23A C24A 113.95(10) . . ?
C22A C23A C24A 121.35(9) . . ?
O2A C24A C19A 124.92(10) . . ?
O2A C24A C23A 117.99(8) . . ?
C19A C24A C23A 117.09(10) . . ?
C26A C25A C21A 112.38(11) . . ?
C27A C26A C25A 124.58(13) . . ?
C7A N1A C12A 120.55(9) . . ?
C7A N1A Ni1A 127.17(7) . . ?
C12A N1A Ni1A 112.13(8) . . ?
C18A N2A C17A 120.88(9) . . ?
C18A N2A Ni1A 126.74(8) . . ?
C17A N2A Ni1A 112.16(7) . . ?
O1A Ni1A O2A 84.82(4) . . ?
O1A Ni1A N2A 175.44(4) . . ?
O2A Ni1A N2A 94.68(4) . . ?
O1A Ni1A N1A 94.47(4) . . ?
O2A Ni1A N1A 175.47(4) . . ?
N2A Ni1A N1A 86.38(4) . . ?
C1A O1A Ni1A 127.15(7) . . ?
C24A O2A Ni1A 126.50(6) . . ?
C23A O3A C28A 117.64(9) . . ?
C2A O4A C8A 116.61(10) . . ?
O1B C1B C6B 125.50(11) . . ?
O1B C1B C2B 118.21(9) . . ?
C6B C1B C2B 116.29(10) . . ?
C3B C2B O3B 124.57(10) . . ?
C3B C2B C1B 121.93(9) . . ?
O3B C2B C1B 113.47(10) . . ?
C2B C3B C4B 120.98(11) . . ?
C5B C4B C3B 118.53(11) . . ?
C5B C4B C9B 122.51(10) . . ?
C3B C4B C9B 118.97(11) . . ?
C4B C5B C6B 121.33(10) . . ?
C1B C6B C5B 120.81(10) . . ?
C1B C6B C7B 121.00(11) . . ?
C5B C6B C7B 118.01(9) . . ?
N1B C7B C6B 124.17(9) . . ?
C10B C9B C4B 110.96(12) . . ?
C11B C10B C9B 125.53(13) . . ?
N1B C12B C17B 104.89(7) . . ?
N1B C12B C13B 117.23(10) . . ?
C17B C12B C13B 111.05(9) . . ?
C12B C13B C14B 108.21(10) . . ?
C15B C14B C13B 111.93(9) . . ?
C14B C15B C16B 111.62(10) . . ?
C17B C16B C15B 109.39(10) . . ?
N2B C17B C12B 104.96(8) . . ?
N2B C17B C16B 116.47(9) . . ?
C12B C17B C16B 111.33(8) . . ?
N2B C18B C19B 125.39(11) . . ?
C24B C19B C20B 121.64(10) . . ?
C24B C19B C18B 120.21(11) . . ?
C20B C19B C18B 118.14(10) . . ?
C21B C20B C19B 121.19(11) . . ?
C20B C21B C22B 118.15(12) . . ?
C20B C21B C25B 121.53(12) . . ?
C22B C21B C25B 120.31(10) . . ?
C23B C22B C21B 121.10(10) . . ?
O4B C23B C22B 124.15(10) . . ?
O4B C23B C24B 113.98(11) . . ?
C22B C23B C24B 121.87(11) . . ?
O2B C24B C19B 125.78(10) . . ?
O2B C24B C23B 118.16(10) . . ?
C19B C24B C23B 116.05(11) . . ?
C26B C25B C21B 113.71(11) . . ?
C27B C26B C25B 125.43(13) . . ?
C7B N1B C12B 120.38(8) . . ?
C7B N1B Ni1B 127.35(7) . . ?
C12B N1B Ni1B 112.21(7) . . ?
C18B N2B C17B 120.15(9) . . ?
C18B N2B Ni1B 126.90(7) . . ?
C17B N2B Ni1B 112.89(7) . . ?
N2B Ni1B O1B 176.92(4) . . ?
N2B Ni1B N1B 86.08(4) . . ?
O1B Ni1B N1B 94.60(4) . . ?
N2B Ni1B O2B 94.37(4) . . ?
O1B Ni1B O2B 85.10(4) . . ?
N1B Ni1B O2B 177.11(4) . . ?
C1B O1B Ni1B 126.54(7) . . ?
C24B O2B Ni1B 126.41(7) . . ?
C2B O3B C8B 117.27(9) . . ?
C23B O4B C28B 117.98(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A O1A 1.3178(15) . ?
C1A C6A 1.4092(16) . ?
C1A C2A 1.4259(14) . ?
C2A O4A 1.3675(15) . ?
C2A C3A 1.3787(17) . ?
C3A C4A 1.4185(17) . ?
C4A C5A 1.3669(15) . ?
C4A C9A 1.5217(18) . ?
C5A C6A 1.4163(17) . ?
C6A C7A 1.4345(14) . ?
C7A N1A 1.2917(16) . ?
C8A O4A 1.4418(15) . ?
C9A C10A 1.4899(16) . ?
C10A C11A 1.3380(19) . ?
C12A N1A 1.4843(12) . ?
C12A C17A 1.5164(16) . ?
C12A C13A 1.5268(17) . ?
C13A C14A 1.5286(16) . ?
C14A C15A 1.529(2) . ?
C15A C16A 1.5360(19) . ?
C16A C17A 1.5258(14) . ?
C17A N2A 1.4783(14) . ?
C18A N2A 1.2882(17) . ?
C18A C19A 1.4378(17) . ?
C19A C24A 1.4085(13) . ?
C19A C20A 1.4188(18) . ?
C20A C21A 1.3686(18) . ?
C21A C22A 1.4208(15) . ?
C21A C25A 1.5158(18) . ?
C22A C23A 1.3877(16) . ?
C23A O3A 1.3646(12) . ?
C23A C24A 1.4306(16) . ?
C24A O2A 1.3172(14) . ?
C25A C26A 1.4990(19) . ?
C26A C27A 1.318(2) . ?
C28A O3A 1.4221(15) . ?
N1A Ni1A 1.8615(10) . ?
N2A Ni1A 1.8589(9) . ?
Ni1A O1A 1.8525(8) . ?
Ni1A O2A 1.8570(9) . ?
C1B O1B 1.3076(14) . ?
C1B C6B 1.4117(14) . ?
C1B C2B 1.4373(16) . ?
C2B C3B 1.3699(17) . ?
C2B O3B 1.3777(12) . ?
C3B C4B 1.4111(15) . ?
C4B C5B 1.3795(17) . ?
C4B C9B 1.5206(19) . ?
C5B C6B 1.4154(17) . ?
C6B C7B 1.4405(16) . ?
C7B N1B 1.2974(16) . ?
C8B O3B 1.4284(15) . ?
C9B C10B 1.505(2) . ?
C10B C11B 1.313(2) . ?
C12B N1B 1.4903(13) . ?
C12B C17B 1.5180(15) . ?
C12B C13B 1.5237(15) . ?
C13B C14B 1.5352(18) . ?
C14B C15B 1.5276(18) . ?
C15B C16B 1.5327(15) . ?
C16B C17B 1.5183(16) . ?
C17B N2B 1.4819(12) . ?
C18B N2B 1.2965(16) . ?
C18B C19B 1.4393(14) . ?
C19B C24B 1.4058(17) . ?
C19B C20B 1.4127(18) . ?
C20B C21B 1.3844(16) . ?
C21B C22B 1.4119(18) . ?
C21B C25B 1.5150(19) . ?
C22B C23B 1.3804(18) . ?
C23B O4B 1.3666(15) . ?
C23B C24B 1.4346(15) . ?
C24B O2B 1.3053(15) . ?
C25B C26B 1.4999(17) . ?
C26B C27B 1.3222(19) . ?
C28B O4B 1.4189(17) . ?
N1B Ni1B 1.8618(8) . ?
N2B Ni1B 1.8538(10) . ?
Ni1B O1B 1.8567(9) . ?
Ni1B O2B 1.8633(8) . ?
O1C C1C 1.427(3) . ?
O1D C1D 1.386(2) . ?
C1E O1E 1.395(3) . ?
C1F O1F 1.399(3) . ?
C1F' O1F' 1.438(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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A O4A -0.55(15) . . . . ?
C6A C1A C2A O4A -178.91(10) . . . . ?
O1A C1A C2A C3A 179.39(10) . . . . ?
C6A C1A C2A C3A 1.03(16) . . . . ?
O4A C2A C3A C4A 179.58(11) . . . . ?
C1A C2A C3A C4A -0.35(18) . . . . ?
C2A C3A C4A C5A 0.02(17) . . . . ?
C2A C3A C4A C9A -178.90(11) . . . . ?
C3A C4A C5A C6A -0.41(17) . . . . ?
C9A C4A C5A C6A 178.48(11) . . . . ?
O1A C1A C6A C5A -179.64(10) . . . . ?
C2A C1A C6A C5A -1.40(16) . . . . ?
O1A C1A C6A C7A -4.54(17) . . . . ?
C2A C1A C6A C7A 173.70(10) . . . . ?
C4A C5A C6A C1A 1.14(17) . . . . ?
C4A C5A C6A C7A -174.09(11) . . . . ?
C1A C6A C7A N1A 1.97(17) . . . . ?
C5A C6A C7A N1A 177.18(11) . . . . ?
C5A C4A C9A C10A 132.94(12) . . . . ?
C3A C4A C9A C10A -48.19(16) . . . . ?
C4A C9A C10A C11A 121.53(16) . . . . ?
N1A C12A C13A C14A -179.31(10) . . . . ?
C17A C12A C13A C14A -58.86(12) . . . . ?
C12A C13A C14A C15A 56.23(14) . . . . ?
C13A C14A C15A C16A -55.15(15) . . . . ?
C14A C15A C16A C17A 54.03(14) . . . . ?
N1A C12A C17A N2A -45.21(10) . . . . ?
C13A C12A C17A N2A -172.24(8) . . . . ?
N1A C12A C17A C16A -172.84(9) . . . . ?
C13A C12A C17A C16A 60.13(12) . . . . ?
C15A C16A C17A N2A -177.35(10) . . . . ?
C15A C16A C17A C12A -56.34(13) . . . . ?
N2A C18A C19A C24A 4.24(17) . . . . ?
N2A C18A C19A C20A -177.13(11) . . . . ?
C24A C19A C20A C21A -1.61(17) . . . . ?
C18A C19A C20A C21A 179.75(11) . . . . ?
C19A C20A C21A C22A -0.61(17) . . . . ?
C19A C20A C21A C25A 176.90(11) . . . . ?
C20A C21A C22A C23A 2.13(17) . . . . ?
C25A C21A C22A C23A -175.48(11) . . . . ?
C21A C22A C23A O3A 176.56(10) . . . . ?
C21A C22A C23A C24A -1.46(17) . . . . ?
C20A C19A C24A O2A -176.92(10) . . . . ?
C18A C19A C24A O2A 1.69(17) . . . . ?
C20A C19A C24A C23A 2.23(15) . . . . ?
C18A C19A C24A C23A -179.16(10) . . . . ?
O3A C23A C24A O2A 0.27(14) . . . . ?
C22A C23A C24A O2A 178.49(10) . . . . ?
O3A C23A C24A C19A -178.94(9) . . . . ?
C22A C23A C24A C19A -0.73(15) . . . . ?
C20A C21A C25A C26A 122.93(13) . . . . ?
C22A C21A C25A C26A -59.56(14) . . . . ?
C21A C25A C26A C27A 115.38(15) . . . . ?
C6A C7A N1A C12A -172.24(10) . . . . ?
C6A C7A N1A Ni1A 3.00(17) . . . . ?
C17A C12A N1A C7A -147.92(10) . . . . ?
C13A C12A N1A C7A -24.46(15) . . . . ?
C17A C12A N1A Ni1A 36.17(10) . . . . ?
C13A C12A N1A Ni1A 159.63(8) . . . . ?
C19A C18A N2A C17A -175.53(10) . . . . ?
C19A C18A N2A Ni1A -1.36(17) . . . . ?
C12A C17A N2A C18A -147.91(10) . . . . ?
C16A C17A N2A C18A -23.93(15) . . . . ?
C12A C17A N2A Ni1A 37.13(9) . . . . ?
C16A C17A N2A Ni1A 161.11(8) . . . . ?
C18A N2A Ni1A O1A -88.0(6) . . . . ?
C17A N2A Ni1A O1A 86.6(6) . . . . ?
C18A N2A Ni1A O2A -4.52(10) . . . . ?
C17A N2A Ni1A O2A 170.08(7) . . . . ?
C18A N2A Ni1A N1A 171.06(10) . . . . ?
C17A N2A Ni1A N1A -14.33(7) . . . . ?
C7A N1A Ni1A O1A -4.34(10) . . . . ?
C12A N1A Ni1A O1A 171.24(7) . . . . ?
C7A N1A Ni1A O2A -85.1(5) . . . . ?
C12A N1A Ni1A O2A 90.5(5) . . . . ?
C7A N1A Ni1A N2A 171.17(10) . . . . ?
C12A N1A Ni1A N2A -13.25(7) . . . . ?
C6A C1A O1A Ni1A 1.94(16) . . . . ?
C2A C1A O1A Ni1A -176.28(8) . . . . ?
O2A Ni1A O1A C1A 177.44(9) . . . . ?
N2A Ni1A O1A C1A -98.7(6) . . . . ?
N1A Ni1A O1A C1A 1.93(9) . . . . ?
C19A C24A O2A Ni1A -9.90(15) . . . . ?
C23A C24A O2A Ni1A 170.95(7) . . . . ?
O1A Ni1A O2A C24A -174.59(9) . . . . ?
N2A Ni1A O2A C24A 9.97(9) . . . . ?
N1A Ni1A O2A C24A -93.4(5) . . . . ?
C22A C23A O3A C28A 8.88(16) . . . . ?
C24A C23A O3A C28A -172.97(10) . . . . ?
C3A C2A O4A C8A -2.94(17) . . . . ?
C1A C2A O4A C8A 176.99(11) . . . . ?
O1B C1B C2B C3B -178.04(11) . . . . ?
C6B C1B C2B C3B 2.51(16) . . . . ?
O1B C1B C2B O3B 0.08(14) . . . . ?
C6B C1B C2B O3B -179.37(10) . . . . ?
O3B C2B C3B C4B -177.11(11) . . . . ?
C1B C2B C3B C4B 0.80(18) . . . . ?
C2B C3B C4B C5B -2.54(18) . . . . ?
C2B C3B C4B C9B 177.56(11) . . . . ?
C3B C4B C5B C6B 0.89(18) . . . . ?
C9B C4B C5B C6B -179.21(11) . . . . ?
O1B C1B C6B C5B 176.48(11) . . . . ?
C2B C1B C6B C5B -4.11(16) . . . . ?
O1B C1B C6B C7B -8.48(17) . . . . ?
C2B C1B C6B C7B 170.92(10) . . . . ?
C4B C5B C6B C1B 2.53(17) . . . . ?
C4B C5B C6B C7B -172.66(11) . . . . ?
C1B C6B C7B N1B 3.28(17) . . . . ?
C5B C6B C7B N1B 178.46(11) . . . . ?
C5B C4B C9B C10B -116.75(13) . . . . ?
C3B C4B C9B C10B 63.15(15) . . . . ?
C4B C9B C10B C11B -112.02(16) . . . . ?
N1B C12B C13B C14B -178.97(10) . . . . ?
C17B C12B C13B C14B -58.45(12) . . . . ?
C12B C13B C14B C15B 56.53(14) . . . . ?
C13B C14B C15B C16B -55.90(14) . . . . ?
C14B C15B C16B C17B 54.59(13) . . . . ?
N1B C12B C17B N2B -45.18(10) . . . . ?
C13B C12B C17B N2B -172.75(9) . . . . ?
N1B C12B C17B C16B -172.02(9) . . . . ?
C13B C12B C17B C16B 60.41(12) . . . . ?
C15B C16B C17B N2B -177.11(9) . . . . ?
C15B C16B C17B C12B -56.84(12) . . . . ?
N2B C18B C19B C24B 3.79(18) . . . . ?
N2B C18B C19B C20B -177.09(11) . . . . ?
C24B C19B C20B C21B 0.49(18) . . . . ?
C18B C19B C20B C21B -178.61(11) . . . . ?
C19B C20B C21B C22B -0.18(18) . . . . ?
C19B C20B C21B C25B -178.86(12) . . . . ?
C20B C21B C22B C23B 0.08(18) . . . . ?
C25B C21B C22B C23B 178.78(11) . . . . ?
C21B C22B C23B O4B 179.20(11) . . . . ?
C21B C22B C23B C24B -0.29(18) . . . . ?
C20B C19B C24B O2B -179.90(11) . . . . ?
C18B C19B C24B O2B -0.81(18) . . . . ?
C20B C19B C24B C23B -0.66(17) . . . . ?
C18B C19B C24B C23B 178.43(11) . . . . ?
O4B C23B C24B O2B 0.33(16) . . . . ?
C22B C23B C24B O2B 179.86(11) . . . . ?
O4B C23B C24B C19B -178.97(10) . . . . ?
C22B C23B C24B C19B 0.56(17) . . . . ?
C20B C21B C25B C26B -128.20(13) . . . . ?
C22B C21B C25B C26B 53.14(17) . . . . ?
C21B C25B C26B C27B -122.19(16) . . . . ?
C6B C7B N1B C12B -170.89(10) . . . . ?
C6B C7B N1B Ni1B 6.20(17) . . . . ?
C17B C12B N1B C7B -145.36(10) . . . . ?
C13B C12B N1B C7B -21.66(15) . . . . ?
C17B C12B N1B Ni1B 37.14(9) . . . . ?
C13B C12B N1B Ni1B 160.84(8) . . . . ?
C19B C18B N2B C17B -174.66(10) . . . . ?
C19B C18B N2B Ni1B 2.35(17) . . . . ?
C12B C17B N2B C18B -145.88(10) . . . . ?
C16B C17B N2B C18B -22.26(14) . . . . ?
C12B C17B N2B Ni1B 36.71(9) . . . . ?
C16B C17B N2B Ni1B 160.34(8) . . . . ?
C18B N2B Ni1B O1B -87.8(7) . . . . ?
C17B N2B Ni1B O1B 89.4(7) . . . . ?
C18B N2B Ni1B N1B 169.24(10) . . . . ?
C17B N2B Ni1B N1B -13.56(7) . . . . ?
C18B N2B Ni1B O2B -7.89(10) . . . . ?
C17B N2B Ni1B O2B 169.30(7) . . . . ?
C7B N1B Ni1B N2B 168.44(10) . . . . ?
C12B N1B Ni1B N2B -14.27(7) . . . . ?
C7B N1B Ni1B O1B -8.55(10) . . . . ?
C12B N1B Ni1B O1B 168.74(7) . . . . ?
C7B N1B Ni1B O2B -92.5(9) . . . . ?
C12B N1B Ni1B O2B 84.7(9) . . . . ?
C6B C1B O1B Ni1B 3.70(16) . . . . ?
C2B C1B O1B Ni1B -175.69(7) . . . . ?
N2B Ni1B O1B C1B -99.0(7) . . . . ?
N1B Ni1B O1B C1B 3.70(9) . . . . ?
O2B Ni1B O1B C1B -179.18(9) . . . . ?
C19B C24B O2B Ni1B -7.94(17) . . . . ?
C23B C24B O2B Ni1B 172.83(8) . . . . ?
N2B Ni1B O2B C24B 10.59(10) . . . . ?
O1B Ni1B O2B C24B -172.45(10) . . . . ?
N1B Ni1B O2B C24B -88.2(9) . . . . ?
C3B C2B O3B C8B -9.67(16) . . . . ?
C1B C2B O3B C8B 172.27(10) . . . . ?
C22B C23B O4B C28B 3.73(19) . . . . ?
C24B C23B O4B C28B -176.75(13) . . . . ?
