#------------------------------------------------------------------------------
#$Date: 2017-04-25 05:05:41 +0300 (Tue, 25 Apr 2017) $
#$Revision: 195740 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042768.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_7042768
loop_
_publ_author_name
'Liu, Mei-Jiao'
'Hu, kong-Qiu'
'Liu, Cai-Ming'
'Cui, Ai-Li'
'Kou, Hui-Zhong'
_publ_section_title
;
 Metallocyclic Ni4Ln2M2 single-molecule magnets
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00948H
_journal_year                    2017
_chemical_formula_moiety
'C96 H100 Fe2 N20 Ni4 O18 Y2, 3(C3 H7 N O), 2(C2 H3 N), 8(H2 O), 5(O)'
_chemical_formula_sum            'C109 H153 Fe2 N25 Ni4 O34 Y2'
_chemical_formula_weight         2881.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-04-14 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.541(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.9854(8)
_cell_length_b                   15.9047(7)
_cell_length_c                   27.4868(11)
_cell_measurement_reflns_used    30785
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.5760
_cell_measurement_theta_min      3.9470
_cell_volume                     6833.8(5)
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_collection       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30195
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         3.118
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         12191
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0543
_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)+(0.0694P)²+4.6974P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7523
_reflns_number_total             12191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00948h2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        6833.7(5)
_cod_database_code               7042768
_shelxl_version_number           2013-2
_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.
;
_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,H) groups
2. Restrained distances
 C15-N12 = C10-N12
 1.43 with sigma of 0.01
 N12-C9
 1.32 with sigma of 0.01
 C9-O10
 1.259 with sigma of 0.01
3. Restrained planarity
 C15, C10, N12, C9, O10
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O10(0.5) N12(0.5) C9(0.5) H9(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 H10C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) O8W(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C19(H19A,H19B), C54(H54A,H54B), C56(H56A,H56B)
6.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28), C31(H31),
 C32(H32), C35(H35), C36(H36), C37(H37), C39(H39), C41(H41), C62(H62), C79(H79),
  C99(H99), C68(H68), C9(H9)
6.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C71(H71A,
 H71B,H71C), C80(H80A,H80B,H80C), C113(H11A,H11B,H11C), C10(H10A,H10B,H10C),
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_adp
_atom_site_refinement_flags_occupancy
Y1 Y -0.06992(4) -1.09780(3) -0.15986(2) 0.02006(14) Uani 1 1 d . . .
Ni1 Ni 0.13817(5) -1.18347(4) -0.07749(3) 0.02172(17) Uani 1 1 d . . .
Ni2 Ni -0.27679(5) -1.00995(4) -0.24279(3) 0.02341(18) Uani 1 1 d . . .
Fe1 Fe 0.36745(6) -1.02200(5) 0.11036(4) 0.0317(2) Uani 1 1 d . . .
O1 O 0.0498(2) -1.1158(2) -0.15444(15) 0.0216(8) Uani 1 1 d . . .
O1W O -0.0372(3) -1.0447(2) -0.06977(17) 0.0355(10) Uani 1 1 d . . .
H1WA H -0.0212 -0.9936 -0.0634 0.053 Uiso 1 1 d R . .
H1WB H -0.0010 -1.0745 -0.0381 0.053 Uiso 1 1 d R . .
O2 O 0.0309(2) -1.2002(2) -0.08753(16) 0.0256(9) Uani 1 1 d . . .
O3 O -0.1199(3) -1.2001(2) -0.11879(17) 0.0301(9) Uani 1 1 d . . .
O4 O -0.0892(2) -1.0568(2) -0.25513(16) 0.0238(8) Uani 1 1 d . . .
O5 O -0.1544(2) -0.9743(2) -0.19639(16) 0.0244(8) Uani 1 1 d . . .
O6 O -0.2161(2) -1.1167(2) -0.23376(16) 0.0246(8) Uani 1 1 d . . .
O7 O 0.0087(2) -0.9594(2) -0.13508(17) 0.0265(9) Uani 1 1 d . . .
O8 O -0.1125(2) -1.2291(2) -0.22059(17) 0.0275(9) Uani 1 1 d . . .
N1 N 0.5344(5) -0.9347(6) 0.2180(4) 0.106(3) Uani 1 1 d . . .
N2 N 0.2904(3) -1.0024(3) 0.1779(2) 0.0299(11) Uani 1 1 d . . .
N3 N 0.2079(3) -1.1133(3) -0.0007(2) 0.0280(11) Uani 1 1 d . . .
N4 N 0.4456(5) -1.0419(4) 0.0440(3) 0.074(2) Uani 1 1 d . . .
N5 N 0.4348(4) -1.1987(4) 0.1685(3) 0.0667(19) Uani 1 1 d . . .
N6 N 0.2898(6) -0.8485(4) 0.0501(4) 0.084(3) Uani 1 1 d . . .
N7 N 0.1874(3) -1.2932(3) -0.03248(19) 0.0260(11) Uani 1 1 d . . .
N8 N 0.2235(3) -1.1668(3) -0.0930(2) 0.0243(10) Uani 1 1 d . . .
N9 N -0.3917(3) -1.0673(3) -0.3014(2) 0.0286(11) Uani 1 1 d . . .
N10 N -0.3199(3) -0.8930(3) -0.2766(2) 0.0286(11) Uani 1 1 d . . .
C1 C 0.4726(5) -0.9682(5) 0.1793(3) 0.058(2) Uani 1 1 d . . .
C2 C 0.3189(4) -1.0103(3) 0.1523(2) 0.0275(13) Uani 1 1 d . . .
C3 C 0.2659(4) -1.0779(3) 0.0414(3) 0.0273(13) Uani 1 1 d . . .
C4 C 0.4171(5) -1.0344(4) 0.0694(3) 0.0471(18) Uani 1 1 d . . .
C5 C 0.4114(4) -1.1330(4) 0.1484(3) 0.0397(15) Uani 1 1 d . . .
C6 C 0.3190(6) -0.9134(5) 0.0718(4) 0.055(2) Uani 1 1 d . . .
C7 C -0.4580(5) -0.9497(5) -0.4043(3) 0.0546(19) Uani 1 1 d . . .
H7A H -0.4012 -0.9709 -0.3838 0.082 Uiso 1 1 calc GR . .
H7B H -0.4647 -0.8973 -0.4244 0.082 Uiso 1 1 calc GR . .
H7C H -0.4989 -0.9896 -0.4349 0.082 Uiso 1 1 calc GR . .
C8 C 0.2791(4) -1.3095(3) 0.0031(3) 0.0297(13) Uani 1 1 d . . .
H8A H 0.2905 -1.3674 0.0172 0.036 Uiso 1 1 calc R . .
H8B H 0.3104 -1.2739 0.0398 0.036 Uiso 1 1 calc R . .
C11 C 0.1334(4) -1.0806(3) -0.1877(2) 0.0227(12) Uani 1 1 d . . .
C13 C -0.1871(5) -1.1871(4) -0.1140(3) 0.0470(18) Uani 1 1 d . . .
H13A H -0.2365 -1.2194 -0.1454 0.071 Uiso 1 1 calc GR . .
H13B H -0.2019 -1.1285 -0.1197 0.071 Uiso 1 1 calc GR . .
H13C H -0.1677 -1.2047 -0.0736 0.071 Uiso 1 1 calc GR . .
C14 C -0.0770(4) -1.2768(3) -0.0972(2) 0.0274(13) Uani 1 1 d . . .
C17 C 0.0574(4) -1.0826(3) -0.1955(2) 0.0216(12) Uani 1 1 d . . .
C18 C -0.2728(4) -0.8315(3) -0.2695(3) 0.0294(14) Uani 1 1 d . . .
H18 H -0.3007 -0.7807 -0.2876 0.035 Uiso 1 1 calc R . .
C19 C 0.3095(4) -1.2004(3) -0.0470(3) 0.0315(13) Uani 1 1 d . . .
H19A H 0.3372 -1.1687 -0.0088 0.038 Uiso 1 1 calc R . .
H19B H 0.3420 -1.1915 -0.0619 0.038 Uiso 1 1 calc R . .
C20 C -0.0161(4) -1.0150(3) -0.2967(3) 0.0285(13) Uani 1 1 d . . .
H20 H -0.0660 -0.9939 -0.3331 0.034 Uiso 1 1 calc R . .
C21 C -0.2266(4) -1.3353(4) -0.2758(3) 0.0427(16) Uani 1 1 d . . .
H21 H -0.1896 -1.3769 -0.2701 0.051 Uiso 1 1 calc R . .
C22 C -0.1276(4) -0.9003(3) -0.2015(2) 0.0218(12) Uani 1 1 d . . .
C24 C -0.1125(4) -1.3491(3) -0.0954(3) 0.0347(14) Uani 1 1 d . . .
H24 H -0.1686 -1.3499 -0.1096 0.042 Uiso 1 1 calc R . .
C25 C -0.4029(4) -1.1467(4) -0.3121(3) 0.0326(14) Uani 1 1 d . . .
H25 H -0.4587 -1.1661 -0.3334 0.039 Uiso 1 1 calc R . .
C26 C -0.3390(4) -1.2099(3) -0.2949(3) 0.0308(14) Uani 1 1 d . . .
C28 C 0.1437(4) -1.3511(3) -0.0307(2) 0.0283(13) Uani 1 1 d . . .
H28 H 0.1725 -1.4010 -0.0110 0.034 Uiso 1 1 calc R . .
C30 C -0.1961(4) -1.2554(3) -0.2521(3) 0.0290(13) Uani 1 1 d . . .
C31 C -0.0059(4) -0.8169(3) -0.1733(3) 0.0288(13) Uani 1 1 d . . .
H31 H 0.0526 -0.8124 -0.1523 0.035 Uiso 1 1 calc R . .
C32 C -0.3686(4) -1.2922(4) -0.3182(3) 0.0423(16) Uani 1 1 d . . .
H32 H -0.4263 -1.3048 -0.3404 0.051 Uiso 1 1 calc R . .
C35 C -0.1457(4) -0.7575(3) -0.2382(3) 0.0284(13) Uani 1 1 d . . .
H35 H -0.1812 -0.7118 -0.2603 0.034 Uiso 1 1 calc R . .
C36 C -0.0605(4) -0.7499(3) -0.2084(3) 0.0326(14) Uani 1 1 d . . .
H36 H -0.0387 -0.7003 -0.2114 0.039 Uiso 1 1 calc R . .
C37 C 0.0612(4) -1.0122(3) -0.2874(3) 0.0330(15) Uani 1 1 d . . .
H37 H 0.0630 -0.9881 -0.3173 0.040 Uiso 1 1 calc R . .
C39 C 0.2118(4) -1.1213(3) -0.1368(2) 0.0248(12) Uani 1 1 d . . .
H39 H 0.2591 -1.1138 -0.1354 0.030 Uiso 1 1 calc R . .
C40 C -0.0169(3) -1.0495(3) -0.2512(2) 0.0209(12) Uani 1 1 d . . .
C41 C 0.1342(4) -1.0448(3) -0.2341(3) 0.0270(13) Uani 1 1 d . . .
H41 H 0.1850 -1.0432 -0.2286 0.032 Uiso 1 1 calc R . .
C42 C 0.0055(4) -1.2730(3) -0.0798(2) 0.0241(12) Uani 1 1 d . . .
C43 C -0.1820(4) -0.8320(3) -0.2367(2) 0.0247(12) Uani 1 1 d . . .
C45 C -0.2516(4) -1.1918(3) -0.2599(2) 0.0265(13) Uani 1 1 d . . .
C46 C 0.4074(4) -1.3193(4) 0.0113(3) 0.0421(16) Uani 1 1 d . . .
H46A H 0.4314 -1.3125 -0.0097 0.063 Uiso 1 1 calc GR . .
H46B H 0.4125 -1.3770 0.0235 0.063 Uiso 1 1 calc GR . .
H46C H 0.4375 -1.2840 0.0475 0.063 Uiso 1 1 calc GR . .
C47 C 0.0968(4) -0.9437(4) -0.0853(3) 0.0429(16) Uani 1 1 d . . .
H47A H 0.1265 -0.9333 -0.1018 0.064 Uiso 1 1 calc GR . .
H47B H 0.1214 -0.9918 -0.0583 0.064 Uiso 1 1 calc GR . .
H47C H 0.1019 -0.8955 -0.0622 0.064 Uiso 1 1 calc GR . .
C52 C -0.5634(5) -0.9006(5) -0.3892(4) 0.072(2) Uani 1 1 d . . .
H52A H -0.5752 -0.8984 -0.3603 0.108 Uiso 1 1 calc GR . .
H52B H -0.6044 -0.9365 -0.4234 0.108 Uiso 1 1 calc GR . .
H52C H -0.5673 -0.8450 -0.4044 0.108 Uiso 1 1 calc GR . .
C53 C -0.4726(4) -0.9355(4) -0.3563(3) 0.0418(16) Uani 1 1 d . . .
C54 C -0.4688(4) -1.0187(4) -0.3266(3) 0.0373(15) Uani 1 1 d . . .
H54A H -0.4719 -1.0070 -0.2934 0.045 Uiso 1 1 calc R . .
H54B H -0.5184 -1.0523 -0.3576 0.045 Uiso 1 1 calc R . .
C55 C 0.2656(4) -1.3480(3) -0.0912(3) 0.0385(15) Uani 1 1 d . . .
H55A H 0.2896 -1.3386 -0.1120 0.058 Uiso 1 1 calc GR . .
H55B H 0.2062 -1.3328 -0.1184 0.058 Uiso 1 1 calc GR . .
H55C H 0.2712 -1.4063 -0.0803 0.058 Uiso 1 1 calc GR . .
C56 C -0.4105(4) -0.8723(4) -0.3082(3) 0.0386(15) Uani 1 1 d . . .
H56A H -0.4230 -0.8178 -0.3280 0.046 Uiso 1 1 calc R . .
H56B H -0.4190 -0.8678 -0.2772 0.046 Uiso 1 1 calc R . .
C58 C -0.0590(4) -1.2825(4) -0.2261(3) 0.0392(15) Uani 1 1 d . . .
H58A H -0.0430 -1.3315 -0.2006 0.059 Uiso 1 1 calc GR . .
H58B H -0.0085 -1.2522 -0.2126 0.059 Uiso 1 1 calc GR . .
H58C H -0.0900 -1.2992 -0.2687 0.059 Uiso 1 1 calc GR . .
C60 C -0.0402(4) -0.8897(3) -0.1701(2) 0.0233(12) Uani 1 1 d . . .
C61 C 0.0551(4) -1.3475(3) -0.0556(2) 0.0280(13) Uani 1 1 d . . .
C62 C -0.0623(4) -1.4218(4) -0.0719(3) 0.0380(15) Uani 1 1 d . . .
H62 H -0.0848 -1.4715 -0.0696 0.046 Uiso 1 1 calc R . .
C71 C -0.1694(4) -1.0383(4) -0.3147(3) 0.0460(17) Uani 1 1 d . . .
H71A H -0.1714 -0.9797 -0.3240 0.069 Uiso 1 1 calc GR . .
H71B H -0.2155 -1.0512 -0.3137 0.069 Uiso 1 1 calc GR . .
H71C H -0.1749 -1.0716 -0.3461 0.069 Uiso 1 1 calc GR . .
C79 C 0.0196(4) -1.4207(3) -0.0521(3) 0.0344(15) Uani 1 1 d . . .
H79 H 0.0523 -1.4696 -0.0361 0.041 Uiso 1 1 calc R . .
C86 C 0.3130(4) -1.2945(3) -0.0324(3) 0.0319(14) Uani 1 1 d . . .
C99 C -0.3137(5) -1.3532(4) -0.3084(3) 0.0536(19) Uani 1 1 d . . .
H99 H -0.3341 -1.4072 -0.3235 0.064 Uiso 1 1 calc R . .
O9 O -0.0315(3) -0.8808(3) -0.04163(19) 0.0434(11) Uani 1 1 d . . .
N11 N -0.1262(4) -0.7726(3) -0.0897(2) 0.0512(16) Uani 1 1 d . . .
C68 C -0.1061(5) -0.8514(4) -0.0712(3) 0.0508(19) Uani 1 1 d . . .
H68 H -0.1494 -0.8874 -0.0805 0.061 Uiso 1 1 calc R . .
C80 C -0.0648(6) -0.7139(5) -0.0789(4) 0.067(2) Uani 1 1 d . . .
H80A H -0.0124 -0.7427 -0.0627 0.100 Uiso 1 1 calc GR . .
H80B H -0.0543 -0.6726 -0.0494 0.100 Uiso 1 1 calc GR . .
H80C H -0.0860 -0.6867 -0.1173 0.100 Uiso 1 1 calc GR . .
C113 C -0.2142(6) -0.7440(6) -0.1231(4) 0.095(3) Uani 1 1 d . . .
H11A H -0.2506 -0.7915 -0.1337 0.143 Uiso 1 1 calc GR . .
H11B H -0.2328 -0.7152 -0.1603 0.143 Uiso 1 1 calc GR . .
H11C H -0.2169 -0.7063 -0.0971 0.143 Uiso 1 1 calc GR . .
O10 O 0.1969(6) -0.7629(7) -0.1153(4) 0.057(3) Uani 0.5 1 d D . P
N12 N 0.3406(8) -0.7887(9) -0.0497(5) 0.066(4) Uani 0.5 1 d D . P
C9 C 0.2619(8) -0.8030(10) -0.0828(6) 0.064(4) Uani 0.5 1 d D U P
H9 H 0.2508 -0.8597 -0.0822 0.076 Uiso 0.5 1 calc R . P
C10 C 0.4207(9) -0.8221(9) -0.0082(7) 0.066(5) Uani 0.5 1 d D . P
H10A H 0.4164 -0.8773 0.0038 0.099 Uiso 0.5 1 calc GR . P
H10B H 0.4541 -0.7868 0.0279 0.099 Uiso 0.5 1 calc GR . P
H10C H 0.4477 -0.8257 -0.0272 0.099 Uiso 0.5 1 calc GR . P
C15 C 0.3423(12) -0.7034(10) -0.0647(7) 0.119(10) Uani 0.5 1 d D . P
H15A H 0.3675 -0.7004 -0.0851 0.179 Uiso 0.5 1 calc GR . P
H15B H 0.3756 -0.6706 -0.0272 0.179 Uiso 0.5 1 calc GR . P
H15C H 0.2850 -0.6818 -0.0919 0.179 Uiso 0.5 1 calc GR . P
N13 N -0.2184(6) -0.0378(5) -0.4576(4) 0.091(3) Uani 1 1 d . . .
C16 C -0.1987(7) -0.0889(6) -0.4697(4) 0.079(3) Uani 1 1 d . . .
C23 C -0.1778(10) -0.1723(8) -0.4871(7) 0.184(7) Uani 1 1 d . . .
H23A H -0.1209 -0.1696 -0.4743 0.276 Uiso 1 1 calc GR . .
H23B H -0.2179 -0.1805 -0.5313 0.276 Uiso 1 1 calc GR . .
H23C H -0.1818 -0.2184 -0.4664 0.276 Uiso 1 1 calc GR . .
O2W O 0.5963(4) 0.0412(4) 0.0793(2) 0.0807(18) Uani 1 1 d . . .
H2WA H 0.5531 0.0169 0.0723 0.121 Uiso 1 1 d R . .
H2WB H 0.5886 0.0438 0.0452 0.121 Uiso 1 1 d R . .
O3W O -0.4115(5) -0.2381(4) -0.2016(3) 0.116(2) Uani 1 1 d . . .
H3WA H -0.4575 -0.2478 -0.2379 0.174 Uiso 1 1 d R . .
H3WB H -0.3797 -0.2813 -0.1895 0.174 Uiso 1 1 d R . .
O4W O 0.3743(4) -0.3679(3) 0.1581(3) 0.0841(18) Uani 1 1 d . . .
H4WA H 0.4011 -0.3879 0.1945 0.126 Uiso 1 1 d R . .
H4WB H 0.3918 -0.3181 0.1610 0.126 Uiso 1 1 d R . .
O5W O -0.3577(5) 0.3649(4) -0.3169(4) 0.126(3) Uani 1 1 d . . .
H5WA H -0.4059 0.3776 -0.3265 0.189 Uiso 1 1 d R . .
H5WB H -0.3557 0.3865 -0.3444 0.189 Uiso 1 1 d R . .
O6W O -0.2422(4) -0.5149(4) -0.0964(3) 0.109(2) Uani 1 1 d . . .
O7W O -0.3324(5) -0.3859(6) -0.1822(4) 0.154(4) Uani 1 1 d . . .
O8W O -0.2264(12) 0.4399(10) -0.2015(8) 0.141(7) Uani 0.5 1 d . . P
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O1 Y1 O2 63.91(11) . .
O1 Y1 O3 125.01(12) . .
O1 Y1 O4 64.94(11) . .
O1 Y1 O5 124.29(11) . .
O1 Y1 O7 69.41(11) . .
O1 Y1 O8 81.18(12) . .
O1W Y1 O1 112.79(14) . .
O1W Y1 O2 80.03(12) . .
O1W Y1 O3 71.30(12) . .
O1W Y1 O4 142.57(12) . .
O1W Y1 O5 78.49(13) . .
O1W Y1 O6 110.51(14) . .
O1W Y1 O7 71.24(12) . .
O1W Y1 O8 141.98(12) . .
O2 Y1 O3 63.19(12) . .
O2 Y1 O4 123.66(11) . .
O2 Y1 O7 107.98(12) . .
O2 Y1 O8 75.04(12) . .
O3 Y1 O7 142.48(12) . .
O4 Y1 O3 143.02(12) . .
O4 Y1 O7 73.66(11) . .
O5 Y1 O2 158.48(12) . .
O5 Y1 O3 110.46(12) . .
O5 Y1 O4 74.55(11) . .
O5 Y1 O7 63.44(12) . .
O5 Y1 O8 124.10(13) . .
O6 Y1 O1 136.68(12) . .
O6 Y1 O2 126.31(12) . .
O6 Y1 O3 70.88(12) . .
O6 Y1 O4 80.06(12) . .
O6 Y1 O5 63.85(12) . .
O6 Y1 O7 125.47(12) . .
O6 Y1 O8 65.29(12) . .
O8 Y1 O3 71.96(11) . .
O8 Y1 O4 75.41(11) . .
O8 Y1 O7 144.04(12) . .
O2 Ni1 O1 76.38(14) . .
O2 Ni1 N7 92.35(17) . .
O2 Ni1 N8 164.29(16) . .
N3 Ni1 O1 112.80(16) . .
N3 Ni1 O2 101.64(17) . .
N3 Ni1 N7 94.77(18) . .
N3 Ni1 N8 91.47(18) . .
N7 Ni1 O1 151.68(16) . .
N7 Ni1 N8 95.16(18) . .
N8 Ni1 O1 90.65(15) . .
O5 Ni2 N9 163.96(16) . .
O5 Ni2 N10 91.94(17) . .
O6 Ni2 O5 76.01(14) . .
O6 Ni2 N9 90.89(17) . .
O6 Ni2 N10 152.58(16) . .
N2 Ni2 O5 101.36(17) 3_535 .
N2 Ni2 O6 112.60(16) 3_535 .
N2 Ni2 N9 92.13(18) 3_535 .
N2 Ni2 N10 93.73(18) 3_535 .
N10 Ni2 N9 95.83(19) . .
C1 Fe1 C5 91.4(3) . .
C2 Fe1 C1 90.9(2) . .
C2 Fe1 C3 91.1(2) . .
C2 Fe1 C5 89.6(2) . .
C2 Fe1 C6 88.5(3) . .
C3 Fe1 C1 177.8(3) . .
C3 Fe1 C5 87.5(2) . .
C3 Fe1 C6 90.7(3) . .
C4 Fe1 C1 88.7(3) . .
C4 Fe1 C2 179.3(3) . .
C4 Fe1 C3 89.3(2) . .
C4 Fe1 C5 89.8(3) . .
C4 Fe1 C6 92.1(3) . .
C6 Fe1 C1 90.5(3) . .
C6 Fe1 C5 177.4(3) . .
Ni1 O1 Y1 109.02(13) . .
C17 O1 Y1 123.5(3) . .
C17 O1 Ni1 127.4(3) . .
Y1 O1W H1WA 113.1 . .
Y1 O1W H1WB 112.9 . .
H1WA O1W H1WB 110.5 . .
Ni1 O2 Y1 107.47(14) . .
C42 O2 Y1 121.3(3) . .
C42 O2 Ni1 125.1(3) . .
C13 O3 Y1 126.9(3) . .
C14 O3 Y1 116.5(3) . .
C14 O3 C13 116.5(4) . .
C40 O4 Y1 118.0(3) . .
C40 O4 C71 116.2(4) . .
C71 O4 Y1 125.7(3) . .
Ni2 O5 Y1 107.39(14) . .
C22 O5 Y1 123.3(3) . .
C22 O5 Ni2 126.2(3) . .
Ni2 O6 Y1 109.44(14) . .
C45 O6 Y1 122.7(3) . .
C45 O6 Ni2 127.5(3) . .
C47 O7 Y1 126.7(3) . .
C60 O7 Y1 117.0(3) . .
C60 O7 C47 116.0(4) . .
C30 O8 Y1 116.9(3) . .
C30 O8 C58 116.1(4) . .
C58 O8 Y1 127.0(3) . .
C2 N2 Ni2 163.4(5) . 3_535
C3 N3 Ni1 159.7(5) . .
C8 N7 Ni1 119.7(3) . .
C28 N7 Ni1 124.1(4) . .
C28 N7 C8 116.2(4) . .
C19 N8 Ni1 117.6(3) . .
C39 N8 Ni1 125.7(4) . .
C39 N8 C19 116.3(5) . .
C25 N9 Ni2 125.2(4) . .
C25 N9 C54 115.5(5) . .
C54 N9 Ni2 118.7(4) . .
C18 N10 Ni2 124.8(4) . .
C18 N10 C56 115.6(5) . .
C56 N10 Ni2 119.5(4) . .
N1 C1 Fe1 177.1(7) . .
N2 C2 Fe1 179.2(5) . .
N3 C3 Fe1 176.1(5) . .
N4 C4 Fe1 178.9(7) . .
N5 C5 Fe1 177.5(7) . .
N6 C6 Fe1 178.1(6) . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C53 C7 H7A 109.5 . .
C53 C7 H7B 109.5 . .
C53 C7 H7C 109.5 . .
N7 C8 H8A 108.6 . .
N7 C8 H8B 108.6 . .
N7 C8 C86 114.6(4) . .
H8A C8 H8B 107.6 . .
C86 C8 H8A 108.6 . .
C86 C8 H8B 108.6 . .
C17 C11 C39 123.8(5) . .
C17 C11 C41 119.8(5) . .
C41 C11 C39 116.2(5) . .
O3 C13 H13A 109.5 . .
O3 C13 H13B 109.5 . .
O3 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O3 C14 C42 112.8(5) . .
C24 C14 O3 123.8(6) . .
C24 C14 C42 123.3(5) . .
O1 C17 C11 124.4(5) . .
O1 C17 C40 117.8(5) . .
C11 C17 C40 117.8(4) . .
N10 C18 H18 116.2 . .
N10 C18 C43 127.5(5) . .
C43 C18 H18 116.2 . .
N8 C19 H19A 108.6 . .
N8 C19 H19B 108.6 . .
N8 C19 C86 114.8(5) . .
H19A C19 H19B 107.5 . .
C86 C19 H19A 108.6 . .
C86 C19 H19B 108.6 . .
C37 C20 H20 120.6 . .
C40 C20 H20 120.6 . .
C40 C20 C37 118.9(5) . .
C30 C21 H21 120.2 . .
C30 C21 C99 119.6(6) . .
C99 C21 H21 120.2 . .
O5 C22 C43 124.2(5) . .
O5 C22 C60 118.1(5) . .
C60 C22 C43 117.7(5) . .
C14 C24 H24 120.9 . .
C14 C24 C62 118.2(6) . .
C62 C24 H24 120.9 . .
N9 C25 H25 116.1 . .
N9 C25 C26 127.8(6) . .
C26 C25 H25 116.1 . .
C32 C26 C25 117.3(5) . .
C45 C26 C25 123.2(5) . .
C45 C26 C32 119.4(6) . .
N7 C28 H28 116.2 . .
N7 C28 C61 127.6(5) . .
C61 C28 H28 116.2 . .
O8 C30 C21 125.3(5) . .
O8 C30 C45 113.9(5) . .
C21 C30 C45 120.8(6) . .
C36 C31 H31 120.6 . .
C60 C31 H31 120.6 . .
C60 C31 C36 118.8(6) . .
C26 C32 H32 119.6 . .
C99 C32 C26 120.9(6) . .
C99 C32 H32 119.6 . .
C36 C35 H35 118.8 . .
C36 C35 C43 122.3(5) . .
C43 C35 H35 118.8 . .
C31 C36 H36 120.2 . .
C35 C36 C31 119.6(5) . .
C35 C36 H36 120.2 . .
C20 C37 H37 119.9 . .
C41 C37 C20 120.2(5) . .
C41 C37 H37 119.9 . .
N8 C39 C11 127.4(5) . .
N8 C39 H39 116.3 . .
C11 C39 H39 116.3 . .
O4 C40 C17 113.3(4) . .
C20 C40 O4 124.4(5) . .
C20 C40 C17 122.3(5) . .
C11 C41 H41 119.5 . .
C37 C41 C11 121.1(5) . .
C37 C41 H41 119.5 . .
O2 C42 C14 117.8(5) . .
O2 C42 C61 125.2(5) . .
C14 C42 C61 117.0(5) . .
C22 C43 C18 124.5(5) . .
C35 C43 C18 116.8(5) . .
C35 C43 C22 118.6(5) . .
O6 C45 C26 124.3(5) . .
O6 C45 C30 116.9(5) . .
C26 C45 C30 118.7(5) . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C86 C46 H46A 109.5 . .
C86 C46 H46B 109.5 . .
C86 C46 H46C 109.5 . .
O7 C47 H47A 109.5 . .
O7 C47 H47B 109.5 . .
O7 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C53 C52 H52A 109.5 . .
C53 C52 H52B 109.5 . .
C53 C52 H52C 109.5 . .
C7 C53 C52 109.4(6) . .
C54 C53 C7 111.0(5) . .
C54 C53 C52 105.9(5) . .
C56 C53 C7 111.0(6) . .
C56 C53 C52 107.5(6) . .
C56 C53 C54 111.8(5) . .
N9 C54 C53 113.4(5) . .
N9 C54 H54A 108.9 . .
N9 C54 H54B 108.9 . .
C53 C54 H54A 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C86 C55 H55A 109.5 . .
C86 C55 H55B 109.5 . .
C86 C55 H55C 109.5 . .
N10 C56 C53 114.0(5) . .
N10 C56 H56A 108.8 . .
N10 C56 H56B 108.8 . .
C53 C56 H56A 108.8 . .
C53 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
O8 C58 H58A 109.5 . .
O8 C58 H58B 109.5 . .
O8 C58 H58C 109.5 . .
H58A C58 H58B 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O7 C60 C22 113.6(4) . .
C31 C60 O7 123.5(5) . .
C31 C60 C22 122.9(5) . .
C42 C61 C28 123.2(5) . .
C79 C61 C28 117.3(5) . .
C79 C61 C42 119.5(6) . .
C24 C62 H62 119.7 . .
C79 C62 C24 120.7(5) . .
C79 C62 H62 119.7 . .
O4 C71 H71A 109.5 . .
O4 C71 H71B 109.5 . .
O4 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C61 C79 H79 119.4 . .
C62 C79 C61 121.1(5) . .
C62 C79 H79 119.4 . .
C8 C86 C19 110.8(4) . .
C8 C86 C46 106.4(5) . .
C8 C86 C55 111.3(5) . .
C46 C86 C19 106.9(5) . .
C55 C86 C19 111.6(5) . .
C55 C86 C46 109.6(5) . .
C21 C99 H99 119.7 . .
C32 C99 C21 120.6(6) . .
C32 C99 H99 119.7 . .
C68 N11 C80 122.0(7) . .
C68 N11 C113 119.8(8) . .
C80 N11 C113 118.2(7) . .
O9 C68 N11 123.7(7) . .
O9 C68 H68 118.2 . .
N11 C68 H68 118.2 . .
N11 C80 H80A 109.5 . .
N11 C80 H80B 109.5 . .
N11 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N11 C113 H11A 109.5 . .
N11 C113 H11B 109.5 . .
N11 C113 H11C 109.5 . .
H11A C113 H11B 109.5 . .
H11A C113 H11C 109.5 . .
H11B C113 H11C 109.5 . .
C9 N12 C10 145.3(15) . .
C9 N12 C15 102.1(14) . .
C10 N12 C15 112.6(13) . .
O10 C9 N12 136.8(16) . .
O10 C9 H9 111.6 . .
N12 C9 H9 111.6 . .
N12 C10 H10A 109.5 . .
N12 C10 H10B 109.5 . .
N12 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N12 C15 H15A 109.5 . .
N12 C15 H15B 109.5 . .
N12 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N13 C16 C23 172.1(12) . .
C16 C23 H23A 109.5 . .
C16 C23 H23B 109.5 . .
C16 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H2WA O2W H2WB 108.1 . .
H3WA O3W H3WB 108.1 . .
H4WA O4W H4WB 108.5 . .
H5WA O5W H5WB 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.321(3) .
Y1 O1W 2.292(3) .
Y1 O2 2.382(3) .
Y1 O3 2.515(3) .
Y1 O4 2.485(3) .
Y1 O5 2.367(3) .
Y1 O6 2.315(4) .
Y1 O7 2.538(3) .
Y1 O8 2.471(3) .
Ni1 O1 2.024(3) .
Ni1 O2 2.002(4) .
Ni1 N3 1.995(5) .
Ni1 N7 2.006(4) .
Ni1 N8 2.017(4) .
Ni2 O5 2.012(4) .
Ni2 O6 2.010(3) .
Ni2 N2 1.976(5) 3_535
Ni2 N9 2.022(5) .
Ni2 N10 2.016(4) .
Fe1 C1 1.944(8) .
Fe1 C2 1.925(6) .
Fe1 C3 1.926(6) .
Fe1 C4 1.920(6) .
Fe1 C5 1.959(7) .
Fe1 C6 1.941(8) .
O1 C17 1.336(6) .
O1W H1WA 0.8507 .
O1W H1WB 0.8500 .
O2 C42 1.334(6) .
O3 C13 1.444(7) .
O3 C14 1.394(6) .
O4 C40 1.384(6) .
O4 C71 1.437(7) .
O5 C22 1.336(6) .
O6 C45 1.345(6) .
O7 C47 1.426(7) .
O7 C60 1.393(6) .
O8 C30 1.383(7) .
O8 C58 1.445(6) .
N1 C1 1.142(9) .
N2 Ni2 1.976(5) 3_535
N2 C2 1.152(7) .
N3 C3 1.152(7) .
N4 C4 1.149(8) .
N5 C5 1.136(8) .
N6 C6 1.152(9) .
N7 C8 1.466(7) .
N7 C28 1.292(7) .
N8 C19 1.458(7) .
N8 C39 1.295(6) .
N9 C25 1.285(7) .
N9 C54 1.457(7) .
N10 C18 1.285(7) .
N10 C56 1.477(7) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C7 C53 1.537(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C86 1.515(7) .
C11 C17 1.397(7) .
C11 C39 1.449(8) .
C11 C41 1.406(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C24 1.367(7) .
C14 C42 1.403(8) .
C17 C40 1.412(7) .
C18 H18 0.9300 .
C18 C43 1.439(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C86 1.540(7) .
C20 H20 0.9300 .
C20 C37 1.399(8) .
C20 C40 1.377(7) .
C21 H21 0.9300 .
C21 C30 1.384(8) .
C21 C99 1.404(9) .
C22 C43 1.410(7) .
C22 C60 1.395(8) .
C24 H24 0.9300 .
C24 C62 1.399(8) .
C25 H25 0.9300 .
C25 C26 1.454(8) .
C26 C32 1.414(8) .
C26 C45 1.404(8) .
C28 H28 0.9300 .
C28 C61 1.447(8) .
C30 C45 1.415(8) .
C31 H31 0.9300 .
C31 C36 1.394(8) .
C31 C60 1.375(7) .
C32 H32 0.9300 .
C32 C99 1.360(9) .
C35 H35 0.9300 .
C35 C36 1.359(8) .
C35 C43 1.402(7) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C37 C41 1.370(8) .
C39 H39 0.9300 .
C41 H41 0.9300 .
C42 C61 1.417(7) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C46 C86 1.527(8) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C52 C53 1.542(9) .
C53 C54 1.531(8) .
C53 C56 1.501(9) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C55 C86 1.526(8) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C61 C79 1.397(8) .
C62 H62 0.9300 .
C62 C79 1.366(9) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C79 H79 0.9300 .
C99 H99 0.9300 .
O9 C68 1.262(8) .
N11 C68 1.318(8) .
N11 C80 1.417(9) .
N11 C113 1.460(10) .
C68 H68 0.9300 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C113 H11A 0.9600 .
C113 H11B 0.9600 .
C113 H11C 0.9600 .
O10 C9 1.203(9) .
N12 C9 1.252(9) .
N12 C10 1.368(9) .
N12 C15 1.424(10) .
C9 H9 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
N13 C16 1.043(10) .
C16 C23 1.553(14) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O2W H2WA 0.8516 .
O2W H2WB 0.8512 .
O3W H3WA 0.8495 .
O3W H3WB 0.8504 .
O4W H4WA 0.8495 .
O4W H4WB 0.8491 .
O5W H5WA 0.8493 .
O5W H5WB 0.8513 .
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
Y1 O1 C17 C11 168.9(3)
Y1 O1 C17 C40 -13.0(6)
Y1 O2 C42 C14 -22.1(6)
Y1 O2 C42 C61 157.4(4)
Y1 O3 C14 C24 -154.5(4)
Y1 O3 C14 C42 23.0(5)
Y1 O4 C40 C17 11.6(5)
Y1 O4 C40 C20 -169.4(4)
Y1 O5 C22 C43 163.5(4)
Y1 O5 C22 C60 -16.3(6)
Y1 O6 C45 C26 166.5(4)
Y1 O6 C45 C30 -14.7(6)
Y1 O7 C60 C22 17.2(5)
Y1 O7 C60 C31 -163.4(4)
Y1 O8 C30 C21 -163.5(5)
Y1 O8 C30 C45 17.5(5)
Ni1 O1 C17 C11 -8.3(6)
Ni1 O1 C17 C40 169.8(3)
Ni1 O2 C42 C14 -171.0(3)
Ni1 O2 C42 C61 8.5(7)
Ni1 N7 C8 C86 -51.1(5)
Ni1 N7 C28 C61 -4.8(7)
Ni1 N8 C19 C86 54.2(5)
Ni1 N8 C39 C11 -7.5(7)
Ni2 O5 C22 C43 6.0(6)
Ni2 O5 C22 C60 -173.8(3)
Ni2 O6 C45 C26 -5.5(7)
Ni2 O6 C45 C30 173.2(3)
Ni2 N9 C25 C26 -12.3(8)
Ni2 N9 C54 C53 51.5(6)
Ni2 N10 C18 C43 -0.2(8)
Ni2 N10 C56 C53 -48.2(6)
O1 C17 C40 O4 -0.1(6)
O1 C17 C40 C20 -179.1(4)
O2 C42 C61 C28 6.1(8)
O2 C42 C61 C79 -177.5(5)
O3 C14 C24 C62 -179.1(5)
O3 C14 C42 O2 -2.1(7)
O3 C14 C42 C61 178.4(4)
O5 C22 C43 C18 3.0(8)
O5 C22 C43 C35 179.9(4)
O5 C22 C60 O7 -2.0(6)
O5 C22 C60 C31 178.5(4)
O8 C30 C45 O6 -3.0(6)
O8 C30 C45 C26 175.8(4)
N7 C8 C86 C19 67.1(6)
N7 C8 C86 C46 -177.1(5)
N7 C8 C86 C55 -57.7(6)
N7 C28 C61 C42 -8.2(8)
N7 C28 C61 C79 175.2(5)
N8 C19 C86 C8 -69.9(6)
N8 C19 C86 C46 174.6(4)
N8 C19 C86 C55 54.8(6)
N9 C25 C26 C32 -172.8(5)
N9 C25 C26 C45 3.3(9)
N10 C18 C43 C22 -6.3(9)
N10 C18 C43 C35 176.8(5)
C7 C53 C54 N9 52.3(7)
C7 C53 C56 N10 -54.7(7)
C8 N7 C28 C61 172.7(5)
C11 C17 C40 O4 178.1(4)
C11 C17 C40 C20 -0.9(7)
C13 O3 C14 C24 26.8(7)
C13 O3 C14 C42 -155.7(5)
C14 C24 C62 C79 -1.1(9)
C14 C42 C61 C28 -174.4(5)
C14 C42 C61 C79 2.1(7)
C17 C11 C39 N8 2.5(8)
C17 C11 C41 C37 -0.5(7)
C18 N10 C56 C53 136.1(5)
C19 N8 C39 C11 -179.8(5)
C20 C37 C41 C11 -0.8(8)
C21 C30 C45 O6 177.9(5)
C21 C30 C45 C26 -3.2(8)
C24 C14 C42 O2 175.5(5)
C24 C14 C42 C61 -4.1(8)
C24 C62 C79 C61 -0.8(9)
C25 N9 C54 C53 -137.7(5)
C25 C26 C32 C99 174.6(6)
C25 C26 C45 O6 6.4(8)
C25 C26 C45 C30 -172.3(5)
C26 C32 C99 C21 -1.0(10)
C28 N7 C8 C86 131.3(5)
C28 C61 C79 C62 176.9(5)
C30 C21 C99 C32 1.6(10)
C32 C26 C45 O6 -177.5(5)
C32 C26 C45 C30 3.7(8)
C36 C31 C60 O7 -178.2(5)
C36 C31 C60 C22 1.2(8)
C36 C35 C43 C18 179.2(5)
C36 C35 C43 C22 2.1(8)
C37 C20 C40 O4 -179.3(4)
C37 C20 C40 C17 -0.3(8)
C39 N8 C19 C86 -132.8(5)
C39 C11 C17 O1 6.0(8)
C39 C11 C17 C40 -172.1(4)
C39 C11 C41 C37 173.4(5)
C40 C20 C37 C41 1.2(8)
C41 C11 C17 O1 179.4(4)
C41 C11 C17 C40 1.3(7)
C41 C11 C39 N8 -171.1(5)
C42 C14 C24 C62 3.6(8)
C42 C61 C79 C62 0.2(8)
C43 C22 C60 O7 178.2(4)
C43 C22 C60 C31 -1.3(7)
C43 C35 C36 C31 -2.2(8)
C45 C26 C32 C99 -1.7(9)
C47 O7 C60 C22 -157.5(5)
C47 O7 C60 C31 22.0(7)
C52 C53 C54 N9 171.0(5)
C52 C53 C56 N10 -174.4(5)
C54 N9 C25 C26 177.6(5)
C54 C53 C56 N10 69.9(7)
C56 N10 C18 C43 175.2(5)
C56 C53 C54 N9 -72.2(7)
C58 O8 C30 C21 15.6(8)
C58 O8 C30 C45 -163.4(4)
C60 C22 C43 C18 -177.2(5)
C60 C22 C43 C35 -0.3(7)
C60 C31 C36 C35 0.6(8)
C71 O4 C40 C17 -169.3(5)
C71 O4 C40 C20 9.7(7)
C99 C21 C30 O8 -178.3(5)
C99 C21 C30 C45 0.6(9)
C80 N11 C68 O9 1.5(9)
C113 N11 C68 O9 -179.2(6)
C10 N12 C9 O10 173.9(14)
C15 N12 C9 O10 -8(2)
