# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_9
_database_code_depnum_ccdc_archive 'CCDC 1544070'
_audit_update_record             
;
2017-04-14 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.9854(8)
_cell_length_b                   15.9047(7)
_cell_length_c                   27.4868(11)
_cell_angle_alpha                90
_cell_angle_beta                 128.541(2)
_cell_angle_gamma                90
_cell_volume                     6833.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30785
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.5760
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7523
_reflns_number_total             12191
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.027
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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_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
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_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
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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1544069'
_audit_update_record             
;
2017-04-14 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C96 H100 Cr2 N20 Ni4 O18 Y2, 4(C3 H7 N O), 2(C2 H3 N), 6(H2 O), 2(O)'
_chemical_formula_sum            'C112 H150 Cr2 N26 Ni4 O30 Y2'
_chemical_formula_weight         2857.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNONiYCr
_chemical_oxdiff_usercomment     CHNONiYCr
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.6402(3)
_cell_length_b                   22.7099(3)
_cell_length_c                   19.1594(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.6390(16)
_cell_angle_gamma                90
_cell_volume                     6972.22(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14205
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      76.3070
_cell_measurement_theta_min      4.5330
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.420
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27805
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  81.00   1.00    1.16    --   40.81 -99.00 -90.00   80
  2  ω     30.00 105.00   1.00    7.00    --  112.00 -95.00 -60.00   75
  3  ω     49.00 102.00   1.00    7.00    --  112.00 -95.00  30.00   53
  4  ω     62.00 140.00   1.00    7.00    --  112.00 -77.00 120.00   78
  5  ω    105.00 177.00   1.00    7.00    --  112.00  30.00  60.00   72
  6  ω    104.00 163.00   1.00    7.00    --  112.00  45.00   0.00   59
  7  ω     83.00 171.00   1.00    7.00    --  112.00  61.00  90.00   88
  8  ω     75.00 116.00   1.00    1.16    --   40.81  77.00  30.00   41
  9  ω     35.00  82.00   1.00    7.00    --  112.00 -95.00 120.00   47
 10  ω      2.00  81.00   1.00    1.16    --   40.81 -99.00 150.00   79
 11  ω   -104.00 -18.00   1.00    1.16    --  -40.81 -38.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0468690000
_diffrn_orient_matrix_UB_12      -0.0590176000
_diffrn_orient_matrix_UB_13      -0.0165509000
_diffrn_orient_matrix_UB_21      0.0685897000
_diffrn_orient_matrix_UB_22      -0.0300365000
_diffrn_orient_matrix_UB_23      0.0597937000
_diffrn_orient_matrix_UB_31      -0.0484278000
_diffrn_orient_matrix_UB_32      0.0145889000
_diffrn_orient_matrix_UB_33      0.0559243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10339
_reflns_number_total             12429
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.187
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         12429
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0927P)²+20.8478P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2WA,H2WB} of O2W, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H4WA,H4WB} of O4W, {H5WA,H5WB} of O5W, {H1WA,H1WB} of
  O1W
2. Restrained distances
 O9-C57 = O11-C58
 1.25 with sigma of 0.01
 C57-N13 = C58-N14
 1.3 with sigma of 0.01
 N13-C55 = N13-C56 = N14-C59 = N14-C60
 1.45 with sigma of 0.01
 O9-N13 = O11-N14
 2.26 with sigma of 0.01
 C57-C55 = C57-C56 = C58-C59 = C58-C60
 2.4 with sigma of 0.01
3. Restrained planarity
 O9, C57, N13, C55, C56
 with sigma of 0.1
 O11, C58, N14, C59, C60
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C58) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(O11)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Sof(N14)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C58)=Sof(H58)=Sof(O11)=1-FVAR(1)
 Sof(O9)=Sof(N13)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
6.a Riding coordinates:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB)
6.b Rotating group:
 O1W(H1WA,H1WB)
6.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C20(H20A,H20B), C37(H37A,H37B), C41(H41A,H41B)
6.d Aromatic/amide H refined with riding coordinates:
 C33(H33), C45(H45), C21(H21), C31(H31), C9(H9), C11(H11), C42(H42), C10(H10),
 C15(H15), C36(H36), C25(H25), C46(H46), C44(H44), C50(H50), C32(H32), C23(H23),
  C24(H24), C57(H57), C58(H58)
6.e Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C7(H7A,H7B,
 H7C), C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.49168(2) 0.50362(2) 0.28704(2) 0.02650(13) Uani 1 1 d . . . . .
Ni1 Ni 0.70562(5) 0.54126(3) 0.33158(4) 0.03008(19) Uani 1 1 d . . . . .
Cr1 Cr 0.79713(5) 0.66086(3) 0.56627(4) 0.02944(19) Uani 1 1 d . . . . .
Ni2 Ni 0.27955(5) 0.46156(3) 0.23764(4) 0.03033(19) Uani 1 1 d . . . . .
O2 O 0.63129(19) 0.47343(13) 0.33994(17) 0.0292(6) Uani 1 1 d . . . . .
O1 O 0.5931(2) 0.56433(13) 0.26451(18) 0.0312(7) Uani 1 1 d . . . . .
O6 O 0.38976(19) 0.44312(13) 0.21706(17) 0.0297(7) Uani 1 1 d . . . . .
O5 O 0.3522(2) 0.53114(13) 0.27833(18) 0.0322(7) Uani 1 1 d . . . . .
O3 O 0.4448(2) 0.56350(15) 0.17491(19) 0.0371(7) Uani 1 1 d . . . . .
N10 N 0.1751(3) 0.51016(19) 0.2218(2) 0.0370(9) Uani 1 1 d . . . . .
O8 O 0.5361(2) 0.44579(14) 0.19409(18) 0.0338(7) Uani 1 1 d . . . . .
N7 N 0.8066(3) 0.48920(19) 0.3557(3) 0.0388(10) Uani 1 1 d . . . . .
O4 O 0.5122(2) 0.40030(14) 0.33483(18) 0.0356(7) Uani 1 1 d . . . . .
O7 O 0.4690(2) 0.60693(14) 0.3252(2) 0.0367(8) Uani 1 1 d . . . . .
N9 N 0.2264(3) 0.39217(19) 0.1766(2) 0.0375(9) Uani 1 1 d . . . . .
N8 N 0.7596(3) 0.60962(18) 0.2928(3) 0.0398(10) Uani 1 1 d . . . . .
N6 N 0.6096(3) 0.70887(18) 0.5225(2) 0.0362(9) Uani 1 1 d . . . . .
C2 C 0.7592(3) 0.60418(19) 0.6330(3) 0.0295(9) Uani 1 1 d . . . . .
C8 C 0.4962(3) 0.6097(2) 0.1672(3) 0.0340(10) Uani 1 1 d . . . . .
C13 C 0.5763(3) 0.60766(19) 0.2158(3) 0.0316(10) Uani 1 1 d . . . . .
C30 C 0.4868(3) 0.3973(2) 0.1659(2) 0.0321(10) Uani 1 1 d . . . . .
C35 C 0.4079(3) 0.39853(19) 0.1781(2) 0.0304(9) Uani 1 1 d . . . . .
C6 C 0.6786(3) 0.6940(2) 0.5380(3) 0.0340(10) Uani 1 1 d . . . . .
N3 N 0.7307(3) 0.57723(19) 0.4300(3) 0.0405(10) Uani 1 1 d . . . . .
C5 C 0.9161(4) 0.6259(2) 0.6018(3) 0.0478(13) Uani 1 1 d . . . . .
C33 C 0.3777(3) 0.3074(2) 0.1100(3) 0.0411(12) Uani 1 1 d . . . . .
H33 H 0.3403 0.2761 0.0909 0.049 Uiso 1 1 calc R . . . .
C4 C 0.8349(3) 0.7175(2) 0.4971(3) 0.0416(12) Uani 1 1 d . . . . .
C49 C 0.3278(3) 0.5866(2) 0.2801(3) 0.0312(9) Uani 1 1 d . . . . .
C16 C 0.8506(3) 0.6181(2) 0.3232(4) 0.0482(13) Uani 1 1 d . . . . .
H16A H 0.8619 0.6301 0.3747 0.058 Uiso 1 1 calc R . . . .
H16B H 0.8695 0.6504 0.2967 0.058 Uiso 1 1 calc R . . . .
C34 C 0.3514(3) 0.3534(2) 0.1479(3) 0.0361(10) Uani 1 1 d . . . . .
C1 C 0.8320(3) 0.7205(2) 0.6490(3) 0.0406(12) Uani 1 1 d . . . . .
C45 C 0.2869(4) 0.7063(2) 0.2883(3) 0.0468(13) Uani 1 1 d . . . . .
H45 H 0.2731 0.7466 0.2913 0.056 Uiso 1 1 calc R . . . .
C14 C 0.6349(3) 0.6506(2) 0.2090(3) 0.0379(11) Uani 1 1 d . . . . .
N1 N 0.8544(3) 0.7536(2) 0.6959(3) 0.0584(14) Uani 1 1 d . . . . .
C21 C 0.8055(3) 0.4327(2) 0.3607(3) 0.0439(12) Uani 1 1 d . . . . .
H21 H 0.8579 0.4133 0.3705 0.053 Uiso 1 1 calc R . . . .
C26 C 0.5892(3) 0.3752(2) 0.3421(3) 0.0343(10) Uani 1 1 d . . . . .
C31 C 0.5123(3) 0.3521(2) 0.1284(3) 0.0378(11) Uani 1 1 d . . . . .
H31 H 0.5669 0.3519 0.1219 0.045 Uiso 1 1 calc R . . . .
C27 C 0.6529(3) 0.41659(19) 0.3452(3) 0.0316(10) Uani 1 1 d . . . . .
C9 C 0.4729(4) 0.6536(2) 0.1157(3) 0.0408(11) Uani 1 1 d . . . . .
H9 H 0.4181 0.6544 0.0840 0.049 Uiso 1 1 calc R . . . .
C11 C 0.6098(4) 0.6950(2) 0.1565(3) 0.0439(13) Uani 1 1 d . . . . .
H11 H 0.6487 0.7246 0.1527 0.053 Uiso 1 1 calc R . . . .
C42 C 0.1739(3) 0.5659(2) 0.2334(3) 0.0400(11) Uani 1 1 d . . . . .
H42 H 0.1202 0.5834 0.2242 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7578(3) 0.60395(19) 0.4820(3) 0.0292(9) Uani 1 1 d . . . . .
C28 C 0.4524(3) 0.3653(3) 0.3584(4) 0.0498(14) Uani 1 1 d . . . . .
H28A H 0.4083 0.3908 0.3664 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.4803 0.3452 0.4037 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.4279 0.3360 0.3212 0.075 Uiso 1 1 calc GR . . . .
N4 N 0.8569(4) 0.7474(2) 0.4582(3) 0.0578(13) Uani 1 1 d . . . . .
C20 C 0.8899(3) 0.5168(3) 0.3731(4) 0.0494(14) Uani 1 1 d . . . . .
H20A H 0.9323 0.4856 0.3765 0.059 Uiso 1 1 calc R . . . .
H20B H 0.9008 0.5357 0.4213 0.059 Uiso 1 1 calc R . . . .
C10 C 0.5307(4) 0.6968(2) 0.1106(3) 0.0454(13) Uani 1 1 d . . . . .
H10 H 0.5154 0.7273 0.0756 0.054 Uiso 1 1 calc R . . . .
C47 C 0.3892(3) 0.6297(2) 0.3052(3) 0.0344(10) Uani 1 1 d . . . . .
C15 C 0.7215(3) 0.6494(2) 0.2487(3) 0.0407(12) Uani 1 1 d . . . . .
H15 H 0.7544 0.6818 0.2413 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2649(3) 0.3527(2) 0.1494(3) 0.0383(11) Uani 1 1 d . . . . .
H36 H 0.2330 0.3195 0.1279 0.046 Uiso 1 1 calc R . . . .
C37 C 0.1365(3) 0.3808(3) 0.1685(3) 0.0490(13) Uani 1 1 d . . . . .
H37A H 0.1291 0.3677 0.2157 0.059 Uiso 1 1 calc R . . . .
H37B H 0.1177 0.3484 0.1333 0.059 Uiso 1 1 calc R . . . .
C43 C 0.2437(3) 0.6053(2) 0.2586(3) 0.0360(10) Uani 1 1 d . . . . .
C25 C 0.6035(4) 0.3151(2) 0.3443(3) 0.0448(13) Uani 1 1 d . . . . .
H25 H 0.5589 0.2882 0.3405 0.054 Uiso 1 1 calc R . . . .
C46 C 0.3701(4) 0.6885(2) 0.3085(3) 0.0429(12) Uani 1 1 d . . . . .
H46 H 0.4133 0.7167 0.3244 0.051 Uiso 1 1 calc R . . . .
C22 C 0.7337(3) 0.3957(2) 0.3531(3) 0.0395(11) Uani 1 1 d . . . . .
C48 C 0.5325(4) 0.6426(3) 0.3735(4) 0.0532(15) Uani 1 1 d . . . . .
H48A H 0.5811 0.6180 0.3956 0.080 Uiso 1 1 calc GR . . . .
H48B H 0.5101 0.6593 0.4115 0.080 Uiso 1 1 calc GR . . . .
H48C H 0.5491 0.6745 0.3459 0.080 Uiso 1 1 calc GR . . . .
N5 N 0.9827(4) 0.6099(3) 0.6277(4) 0.080(2) Uani 1 1 d . . . . .
C29 C 0.6105(4) 0.4535(3) 0.1697(3) 0.0483(14) Uani 1 1 d . . . . .
H29A H 0.6365 0.4914 0.1872 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.5956 0.4528 0.1167 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.6499 0.4216 0.1889 0.073 Uiso 1 1 calc GR . . . .
C44 C 0.2255(4) 0.6660(2) 0.2642(3) 0.0451(12) Uani 1 1 d . . . . .
H44 H 0.1690 0.6786 0.2508 0.054 Uiso 1 1 calc R . . . .
C38 C 0.0822(3) 0.4345(3) 0.1430(3) 0.0517(14) Uani 1 1 d . . . . .
C41 C 0.0933(3) 0.4806(3) 0.2027(3) 0.0465(13) Uani 1 1 d . . . . .
H41A H 0.0492 0.5107 0.1871 0.056 Uiso 1 1 calc R . . . .
H41B H 0.0851 0.4613 0.2466 0.056 Uiso 1 1 calc R . . . .
C17 C 0.9007(4) 0.5626(3) 0.3184(4) 0.0533(15) Uani 1 1 d . . . . .
C7 C 0.3693(4) 0.5565(3) 0.1177(4) 0.0643(19) Uani 1 1 d . . . . .
H7A H 0.3435 0.5186 0.1232 0.096 Uiso 1 1 calc GR . . . .
H7B H 0.3823 0.5576 0.0708 0.096 Uiso 1 1 calc GR . . . .
H7C H 0.3306 0.5885 0.1201 0.096 Uiso 1 1 calc GR . . . .
N12 N 0.2717(4) 0.5790(5) 0.4580(3) 0.093(2) Uani 1 1 d . U . . .
C54 C 0.0323(6) 0.7259(4) 0.1071(5) 0.088(3) Uani 1 1 d . . . . .
H54A H 0.0619 0.7341 0.0703 0.132 Uiso 1 1 calc GR . . . .
H54B H 0.0681 0.7363 0.1551 0.132 Uiso 1 1 calc GR . . . .
H54C H -0.0191 0.7492 0.0968 0.132 Uiso 1 1 calc GR . . . .
C53 C 0.0122(6) 0.6653(4) 0.1056(5) 0.088(3) Uani 1 1 d . . . . .
C51 C 0.1947(8) 0.5467(5) 0.4396(6) 0.120(4) Uani 1 1 d . . . . .
H51A H 0.1634 0.5552 0.4750 0.180 Uiso 1 1 calc GR . . . .
H51B H 0.2066 0.5044 0.4400 0.180 Uiso 1 1 calc GR . . . .
H51C H 0.1615 0.5583 0.3911 0.180 Uiso 1 1 calc GR . . . .
C52 C 0.2734(11) 0.6342(6) 0.4615(6) 0.150(6) Uani 1 1 d . U . . .
H52A H 0.2313 0.6505 0.4199 0.225 Uiso 1 1 calc GR . . . .
H52B H 0.3288 0.6483 0.4606 0.225 Uiso 1 1 calc GR . . . .
H52C H 0.2615 0.6469 0.5065 0.225 Uiso 1 1 calc GR . . . .
O10 O 0.4126(3) 0.5667(3) 0.4856(2) 0.0674(14) Uani 1 1 d . . . . .
C50 C 0.3394(6) 0.5400(4) 0.4715(5) 0.088(3) Uani 1 1 d . . . . .
H50 H 0.3332 0.4984 0.4706 0.106 Uiso 1 1 calc R . . . .
N11 N -0.0032(6) 0.6164(4) 0.1060(6) 0.125(3) Uani 1 1 d . . . . .
C18 C 0.8781(5) 0.5370(3) 0.2419(5) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.8189 0.5259 0.2276 0.110 Uiso 1 1 calc GR . . . .
H18B H 0.9124 0.5021 0.2408 0.110 Uiso 1 1 calc GR . . . .
H18C H 0.8884 0.5665 0.2080 0.110 Uiso 1 1 calc GR . . . .
C32 C 0.4563(3) 0.3069(2) 0.1002(3) 0.0433(12) Uani 1 1 d . . . . .
H32 H 0.4727 0.2756 0.0742 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7475(4) 0.3338(2) 0.3563(4) 0.0525(15) Uani 1 1 d . . . . .
H23 H 0.8023 0.3192 0.3615 0.063 Uiso 1 1 calc R . . . .
C24 C 0.6839(4) 0.2949(2) 0.3522(4) 0.0552(16) Uani 1 1 d . . . . .
H24 H 0.6949 0.2538 0.3547 0.066 Uiso 1 1 calc R . . . .
C19 C 0.9931(4) 0.5805(3) 0.3406(6) 0.080(2) Uani 1 1 d . . . . .
H19A H 1.0015 0.6138 0.3109 0.120 Uiso 1 1 calc GR . . . .
H19B H 1.0274 0.5472 0.3333 0.120 Uiso 1 1 calc GR . . . .
H19C H 1.0094 0.5919 0.3919 0.120 Uiso 1 1 calc GR . . . .
C39 C 0.0982(4) 0.4618(4) 0.0747(3) 0.0661(18) Uani 1 1 d . . . . .
H39A H 0.1561 0.4757 0.0857 0.099 Uiso 1 1 calc GR . . . .
H39B H 0.0602 0.4951 0.0587 0.099 Uiso 1 1 calc GR . . . .
H39C H 0.0886 0.4322 0.0362 0.099 Uiso 1 1 calc GR . . . .
C40 C -0.0088(4) 0.4136(4) 0.1260(5) 0.076(2) Uani 1 1 d . . . . .
H40A H -0.0197 0.3851 0.0862 0.113 Uiso 1 1 calc GR . . . .
H40B H -0.0462 0.4475 0.1119 0.113 Uiso 1 1 calc GR . . . .
H40C H -0.0186 0.3950 0.1692 0.113 Uiso 1 1 calc GR . . . .
O1W O 0.4958(3) 0.50402(17) 0.4082(2) 0.0461(9) Uani 1 1 d . . . . .
H1WA H 0.4996 0.5397 0.4247 0.069 Uiso 1 1 d GR . . . .
H1WB H 0.5386 0.4843 0.4329 0.069 Uiso 1 1 d GR . . . .
O2W O 1.0193(5) 0.7451(4) 0.4280(4) 0.118(2) Uani 1 1 d . . . . .
H2WA H 1.0451 0.7138 0.4456 0.141 Uiso 1 1 d R . . . .
H2WB H 0.9731 0.7457 0.4390 0.141 Uiso 1 1 d R . . . .
O3W O 1.0714(7) 0.6463(5) 0.5121(6) 0.163(4) Uani 1 1 d . . . . .
O4W O 1.1074(4) 0.6743(3) 0.7435(4) 0.0971(19) Uani 1 1 d . . . . .
H4WA H 1.0703 0.6488 0.7250 0.146 Uiso 1 1 d R . . . .
H4WB H 1.1450 0.6584 0.7774 0.146 Uiso 1 1 d R . . . .
O5W O 1.0242(4) 0.7321(3) 0.2866(3) 0.0882(17) Uani 1 1 d . . . . .
H5WA H 1.0502 0.7611 0.2750 0.132 Uiso 1 1 d R . . . .
H5WB H 0.9977 0.7435 0.3164 0.132 Uiso 1 1 d R . . . .
N2 N 0.7376(3) 0.57579(19) 0.6738(2) 0.0400(10) Uani 1 1 d . . . . .
O9 O 0.7580(6) 0.3674(5) 0.1402(6) 0.072(3) Uani 0.475(5) 1 d D . P A 1
N13 N 0.7878(7) 0.3457(5) 0.0358(6) 0.080(4) Uani 0.475(5) 1 d D . P A 1
C57 C 0.7750(8) 0.3809(5) 0.0849(6) 0.082(6) Uani 0.475(5) 1 d D . P A 1
H57 H 0.7794 0.4219 0.0765 0.098 Uiso 0.475(5) 1 calc R . P A 1
C56 C 0.8159(12) 0.3641(9) -0.0252(8) 0.099(6) Uani 0.475(5) 1 d D U P A 1
H56A H 0.8313 0.4059 -0.0200 0.149 Uiso 0.475(5) 1 calc GR . P A 1
H56B H 0.7711 0.3584 -0.0698 0.149 Uiso 0.475(5) 1 calc GR . P A 1
H56C H 0.8646 0.3407 -0.0275 0.149 Uiso 0.475(5) 1 calc GR . P A 1
C55 C 0.7873(14) 0.2837(5) 0.0395(11) 0.103(6) Uani 0.475(5) 1 d D U P A 1
H55A H 0.7302 0.2698 0.0341 0.154 Uiso 0.475(5) 1 calc GR . P A 1
H55B H 0.8231 0.2708 0.0865 0.154 Uiso 0.475(5) 1 calc GR . P A 1
H55C H 0.8084 0.2672 0.0006 0.154 Uiso 0.475(5) 1 calc GR . P A 1
N14 N 0.7317(5) 0.5763(3) 0.0470(4) 0.0354(18) Uani 0.525(5) 1 d D . P A 2
C59 C 0.7652(6) 0.6348(3) 0.0584(5) 0.036(2) Uani 0.525(5) 1 d D . P A 2
H59A H 0.8000 0.6386 0.1083 0.054 Uiso 0.525(5) 1 calc GR . P A 2
H59B H 0.7193 0.6633 0.0498 0.054 Uiso 0.525(5) 1 calc GR . P A 2
H59C H 0.7991 0.6425 0.0247 0.054 Uiso 0.525(5) 1 calc GR . P A 2
C60 C 0.6413(6) 0.5708(7) 0.0324(7) 0.094(6) Uani 0.525(5) 1 d D . P A 2
H60A H 0.6242 0.5310 0.0145 0.141 Uiso 0.525(5) 1 calc GR . P A 2
H60B H 0.6140 0.5998 -0.0043 0.141 Uiso 0.525(5) 1 calc GR . P A 2
H60C H 0.6249 0.5778 0.0771 0.141 Uiso 0.525(5) 1 calc GR . P A 2
C58 C 0.7755(8) 0.5288(4) 0.0539(9) 0.107(6) Uani 0.525(5) 1 d D U P A 2
H58 H 0.8344 0.5324 0.0634 0.128 Uiso 0.525(5) 1 calc R . P A 2
O11 O 0.7447(12) 0.4783(4) 0.0489(10) 0.170(8) Uani 0.525(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O2 2.372(3) . ?
Y1 O1 2.308(3) . ?
Y1 O6 2.310(3) . ?
Y1 O5 2.366(3) . ?
Y1 O3 2.484(3) . ?
Y1 O8 2.480(3) . ?
Y1 O4 2.509(3) . ?
Y1 O7 2.516(3) . ?
Y1 O1W 2.304(4) . ?
Ni1 O2 2.009(3) . ?
Ni1 O1 2.034(3) . ?
Ni1 N7 2.005(4) . ?
Ni1 N8 2.031(4) . ?
Ni1 N3 1.993(5) . ?
Cr1 C2 2.031(5) . ?
Cr1 C6 2.044(5) . ?
Cr1 C5 2.070(6) . ?
Cr1 C4 2.062(6) . ?
Cr1 C1 2.047(6) . ?
Cr1 C3 2.033(5) . ?
Ni2 O6 2.021(3) . ?
Ni2 O5 2.014(3) . ?
Ni2 N10 2.012(4) . ?
Ni2 N9 2.019(4) . ?
Ni2 N2 1.985(5) 3_666 ?
O2 C27 1.336(5) . ?
O1 C13 1.333(6) . ?
O6 C35 1.340(5) . ?
O5 C49 1.326(6) . ?
O3 C8 1.386(6) . ?
O3 C7 1.436(7) . ?
N10 C42 1.287(7) . ?
N10 C41 1.473(7) . ?
O8 C30 1.392(6) . ?
O8 C29 1.447(6) . ?
N7 C21 1.287(7) . ?
N7 C20 1.475(7) . ?
O4 C26 1.374(6) . ?
O4 C28 1.438(6) . ?
O7 C47 1.379(6) . ?
O7 C48 1.449(6) . ?
N9 C36 1.292(7) . ?
N9 C37 1.484(7) . ?
N8 C16 1.481(7) . ?
N8 C15 1.282(7) . ?
N6 C6 1.155(7) . ?
C2 N2 1.143(6) . ?
C8 C13 1.406(7) . ?
C8 C9 1.384(7) . ?
C13 C14 1.410(7) . ?
C30 C35 1.394(7) . ?
C30 C31 1.385(7) . ?
C35 C34 1.405(7) . ?
N3 C3 1.150(6) . ?
C5 N5 1.145(8) . ?
C33 C34 1.410(7) . ?
C33 C32 1.369(8) . ?
C4 N4 1.140(7) . ?
C49 C47 1.404(7) . ?
C49 C43 1.414(7) . ?
C16 C17 1.529(8) . ?
C34 C36 1.446(7) . ?
C1 N1 1.154(7) . ?
C45 C46 1.393(8) . ?
C45 C44 1.357(8) . ?
C14 C11 1.406(7) . ?
C14 C15 1.437(8) . ?
C21 C22 1.435(8) . ?
C26 C27 1.406(7) . ?
C26 C25 1.384(7) . ?
C31 C32 1.394(7) . ?
C27 C22 1.395(7) . ?
C9 C10 1.394(8) . ?
C11 C10 1.373(8) . ?
C42 C43 1.442(7) . ?
C20 C17 1.520(9) . ?
C47 C46 1.378(7) . ?
C37 C38 1.518(9) . ?
C43 C44 1.420(7) . ?
C25 C24 1.383(9) . ?
C22 C23 1.425(7) . ?
C38 C41 1.524(8) . ?
C38 C39 1.534(10) . ?
C38 C40 1.537(8) . ?
C17 C18 1.528(10) . ?
C17 C19 1.536(8) . ?
N12 C51 1.436(14) . ?
N12 C52 1.255(14) . ?
N12 C50 1.400(11) . ?
C54 C53 1.413(12) . ?
C53 N11 1.141(12) . ?
O10 C50 1.321(11) . ?
C23 C24 1.364(9) . ?
N2 Ni2 1.986(5) 3_666 ?
O9 C57 1.207(9) . ?
N13 C57 1.295(8) . ?
N13 C56 1.434(9) . ?
N13 C55 1.412(9) . ?
N14 C59 1.435(7) . ?
N14 C60 1.460(9) . ?
N14 C58 1.288(8) . ?
C58 O11 1.249(9) . ?

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
O2 Y1 O3 124.81(11) . . ?
O2 Y1 O8 72.94(11) . . ?
O2 Y1 O4 63.39(11) . . ?
O2 Y1 O7 110.61(11) . . ?
O1 Y1 O2 64.62(11) . . ?
O1 Y1 O6 134.92(11) . . ?
O1 Y1 O5 125.58(11) . . ?
O1 Y1 O3 65.55(11) . . ?
O1 Y1 O8 78.91(11) . . ?
O1 Y1 O4 126.34(11) . . ?
O1 Y1 O7 70.84(11) . . ?
O6 Y1 O2 123.88(11) . . ?
O6 Y1 O5 64.10(11) . . ?
O6 Y1 O3 79.24(11) . . ?
O6 Y1 O8 65.33(11) . . ?
O6 Y1 O4 70.25(11) . . ?
O6 Y1 O7 125.38(11) . . ?
O5 Y1 O2 159.37(11) . . ?
O5 Y1 O3 73.80(11) . . ?
O5 Y1 O8 124.46(11) . . ?
O5 Y1 O4 107.90(11) . . ?
O5 Y1 O7 63.44(11) . . ?
O3 Y1 O4 143.89(11) . . ?
O3 Y1 O7 72.78(12) . . ?
O8 Y1 O3 75.74(11) . . ?
O8 Y1 O4 74.28(11) . . ?
O8 Y1 O7 143.07(11) . . ?
O4 Y1 O7 141.51(12) . . ?
O1W Y1 O2 79.10(13) . . ?
O1W Y1 O1 111.19(13) . . ?
O1W Y1 O6 113.89(13) . . ?
O1W Y1 O5 80.34(13) . . ?
O1W Y1 O3 141.86(13) . . ?
O1W Y1 O8 142.35(13) . . ?
O1W Y1 O4 70.84(13) . . ?
O1W Y1 O7 70.72(13) . . ?
O2 Ni1 O1 76.47(12) . . ?
O2 Ni1 N8 163.24(17) . . ?
N7 Ni1 O2 91.46(15) . . ?
N7 Ni1 O1 150.43(16) . . ?
N7 Ni1 N8 96.25(18) . . ?
N8 Ni1 O1 89.70(16) . . ?
N3 Ni1 O2 102.45(15) . . ?
N3 Ni1 O1 114.50(16) . . ?
N3 Ni1 N7 94.29(19) . . ?
N3 Ni1 N8 91.82(18) . . ?
C2 Cr1 C6 87.64(18) . . ?
C2 Cr1 C5 88.9(2) . . ?
C2 Cr1 C4 179.0(2) . . ?
C2 Cr1 C1 90.2(2) . . ?
C2 Cr1 C3 90.51(18) . . ?
C6 Cr1 C5 176.1(2) . . ?
C6 Cr1 C4 92.3(2) . . ?
C6 Cr1 C1 90.7(2) . . ?
C4 Cr1 C5 91.2(2) . . ?
C1 Cr1 C5 87.3(2) . . ?
C1 Cr1 C4 90.8(2) . . ?
C3 Cr1 C6 86.74(19) . . ?
C3 Cr1 C5 95.2(2) . . ?
C3 Cr1 C4 88.5(2) . . ?
C3 Cr1 C1 177.4(2) . . ?
O5 Ni2 O6 75.93(12) . . ?
O5 Ni2 N9 163.78(16) . . ?
N10 Ni2 O6 151.25(16) . . ?
N10 Ni2 O5 91.82(15) . . ?
N10 Ni2 N9 96.58(18) . . ?
N9 Ni2 O6 90.26(15) . . ?
N2 Ni2 O6 115.17(16) 3_666 . ?
N2 Ni2 O5 102.34(16) 3_666 . ?
N2 Ni2 N10 92.66(18) 3_666 . ?
N2 Ni2 N9 91.14(18) 3_666 . ?
Ni1 O2 Y1 107.30(13) . . ?
C27 O2 Y1 121.6(3) . . ?
C27 O2 Ni1 126.0(3) . . ?
Ni1 O1 Y1 108.85(13) . . ?
C13 O1 Y1 123.1(3) . . ?
C13 O1 Ni1 128.0(3) . . ?
Ni2 O6 Y1 109.05(13) . . ?
C35 O6 Y1 122.2(3) . . ?
C35 O6 Ni2 128.2(3) . . ?
Ni2 O5 Y1 107.15(13) . . ?
C49 O5 Y1 123.4(3) . . ?
C49 O5 Ni2 126.8(3) . . ?
C8 O3 Y1 116.6(3) . . ?
C8 O3 C7 116.1(4) . . ?
C7 O3 Y1 127.3(3) . . ?
C42 N10 Ni2 124.5(4) . . ?
C42 N10 C41 115.8(4) . . ?
C41 N10 Ni2 119.3(3) . . ?
C30 O8 Y1 116.0(3) . . ?
C30 O8 C29 115.9(4) . . ?
C29 O8 Y1 127.9(3) . . ?
C21 N7 Ni1 125.2(4) . . ?
C21 N7 C20 116.0(5) . . ?
C20 N7 Ni1 118.7(3) . . ?
C26 O4 Y1 117.2(3) . . ?
C26 O4 C28 116.3(4) . . ?
C28 O4 Y1 126.4(3) . . ?
C47 O7 Y1 118.6(3) . . ?
C47 O7 C48 116.6(4) . . ?
C48 O7 Y1 124.4(3) . . ?
C36 N9 Ni2 126.0(3) . . ?
C36 N9 C37 115.7(4) . . ?
C37 N9 Ni2 118.0(3) . . ?
C16 N8 Ni1 117.5(4) . . ?
C15 N8 Ni1 126.2(4) . . ?
C15 N8 C16 116.0(4) . . ?
N2 C2 Cr1 174.9(4) . . ?
O3 C8 C13 114.0(4) . . ?
C9 C8 O3 124.0(5) . . ?
C9 C8 C13 122.0(5) . . ?
O1 C13 C8 118.1(4) . . ?
O1 C13 C14 123.8(5) . . ?
C8 C13 C14 118.1(4) . . ?
O8 C30 C35 113.8(4) . . ?
C31 C30 O8 123.8(4) . . ?
C31 C30 C35 122.4(4) . . ?
O6 C35 C30 118.1(4) . . ?
O6 C35 C34 123.6(4) . . ?
C30 C35 C34 118.3(4) . . ?
N6 C6 Cr1 175.2(4) . . ?
C3 N3 Ni1 165.8(4) . . ?
N5 C5 Cr1 172.9(6) . . ?
C32 C33 C34 121.2(5) . . ?
N4 C4 Cr1 178.0(5) . . ?
O5 C49 C47 118.2(4) . . ?
O5 C49 C43 124.3(4) . . ?
C47 C49 C43 117.5(4) . . ?
N8 C16 C17 112.6(5) . . ?
C35 C34 C33 119.0(5) . . ?
C35 C34 C36 124.1(4) . . ?
C33 C34 C36 116.8(4) . . ?
N1 C1 Cr1 177.7(5) . . ?
C44 C45 C46 120.0(5) . . ?
C13 C14 C15 123.9(5) . . ?
C11 C14 C13 118.9(5) . . ?
C11 C14 C15 117.0(5) . . ?
N7 C21 C22 127.2(5) . . ?
O4 C26 C27 113.5(4) . . ?
O4 C26 C25 124.1(5) . . ?
C25 C26 C27 122.4(5) . . ?
C30 C31 C32 118.7(5) . . ?
O2 C27 C26 117.3(4) . . ?
O2 C27 C22 124.6(4) . . ?
C22 C27 C26 118.1(4) . . ?
C8 C9 C10 119.4(5) . . ?
C10 C11 C14 121.8(5) . . ?
N10 C42 C43 128.3(5) . . ?
N3 C3 Cr1 172.1(4) . . ?
N7 C20 C17 114.3(5) . . ?
C11 C10 C9 119.7(5) . . ?
O7 C47 C49 113.0(4) . . ?
C46 C47 O7 124.6(5) . . ?
C46 C47 C49 122.4(5) . . ?
N8 C15 C14 127.5(5) . . ?
N9 C36 C34 127.2(5) . . ?
N9 C37 C38 112.9(5) . . ?
C49 C43 C42 123.8(4) . . ?
C49 C43 C44 118.9(5) . . ?
C44 C43 C42 117.3(5) . . ?
C24 C25 C26 118.9(5) . . ?
C47 C46 C45 119.5(5) . . ?
C27 C22 C21 124.4(4) . . ?
C27 C22 C23 118.7(5) . . ?
C23 C22 C21 116.9(5) . . ?
C45 C44 C43 121.7(5) . . ?
C37 C38 C41 111.6(5) . . ?
C37 C38 C39 112.0(5) . . ?
C37 C38 C40 106.7(6) . . ?
C41 C38 C39 110.4(6) . . ?
C41 C38 C40 106.4(5) . . ?
C39 C38 C40 109.4(6) . . ?
N10 C41 C38 114.6(5) . . ?
C16 C17 C19 106.6(5) . . ?
C20 C17 C16 110.8(5) . . ?
C20 C17 C18 111.0(6) . . ?
C20 C17 C19 106.6(6) . . ?
C18 C17 C16 112.0(6) . . ?
C18 C17 C19 109.6(6) . . ?
C52 N12 C51 122.0(11) . . ?
C52 N12 C50 128.0(12) . . ?
C50 N12 C51 110.0(10) . . ?
N11 C53 C54 178.5(12) . . ?
O10 C50 N12 113.5(9) . . ?
C33 C32 C31 120.3(5) . . ?
C24 C23 C22 121.5(5) . . ?
C23 C24 C25 120.3(5) . . ?
C2 N2 Ni2 165.8(4) . 3_666 ?
C57 N13 C56 124.5(10) . . ?
C57 N13 C55 125.1(10) . . ?
C55 N13 C56 109.9(13) . . ?
O9 C57 N13 127.1(11) . . ?
C59 N14 C60 116.5(8) . . ?
C58 N14 C59 125.0(8) . . ?
C58 N14 C60 118.2(7) . . ?
O11 C58 N14 123.5(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.492
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1518520'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C129 H184 Cr2 Dy2 N24 Ni4 O43'
_chemical_formula_weight         3422.83

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.010(6)
_cell_length_b                   19.152(6)
_cell_length_c                   24.543(8)
_cell_angle_alpha                89.739(5)
_cell_angle_beta                 70.349(5)
_cell_angle_gamma                80.625(5)
_cell_volume                     7854(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5633
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.86

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             3524
_exptl_transmission_factor_min   0.6349
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_T_max  1.057
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46720
_diffrn_reflns_av_unetI/netI     0.1515
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             30731
_reflns_number_gt                17170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT V8.34A'
_computing_cell_refinement       'SAINT V8.34A'
_computing_data_reduction        'SAINT V8.34A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0911P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30731
_refine_ls_number_parameters     1862
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.77260(2) 0.47577(2) 0.58891(2) 0.01976(10) Uani 1 1 d . . . . .
Ni1 Ni 0.82739(6) 0.42494(5) 0.71014(4) 0.0201(2) Uani 1 1 d . . . . .
Ni2 Ni 0.71684(6) 0.52436(6) 0.46694(5) 0.0236(3) Uani 1 1 d . . . . .
Cr1 Cr 0.94121(8) 0.46348(7) 0.27315(6) 0.0227(3) Uani 1 1 d . . . . .
O9 O 0.7395(3) 0.4856(3) 0.6892(2) 0.0236(13) Uani 1 1 d . . . . .
O10 O 0.6333(3) 0.5414(3) 0.6426(3) 0.0284(14) Uani 1 1 d . . . . .
O11 O 0.8466(3) 0.3903(3) 0.6290(2) 0.0208(13) Uani 1 1 d . . . . .
O12 O 0.7448(3) 0.5688(3) 0.5296(2) 0.0252(13) Uani 1 1 d . . . . .
O13 O 0.7039(3) 0.4502(3) 0.5274(2) 0.0241(13) Uani 1 1 d . . . . .
O14 O 0.7864(3) 0.6001(3) 0.6167(2) 0.0231(13) Uani 1 1 d . . . . .
O15 O 0.8489(3) 0.3646(3) 0.5256(2) 0.0201(12) Uani 1 1 d . . . . .
O16 O 0.6933(3) 0.3762(3) 0.6182(3) 0.0331(15) Uani 1 1 d . . . . .
O17 O 0.9608(3) 0.9039(3) 1.0055(3) 0.0305(15) Uani 1 1 d . . . . .
O18 O 0.9689(3) -0.3951(3) 0.5092(2) 0.0250(13) Uani 1 1 d . . . . .
O1W O 0.9006(3) 0.4925(3) 0.5385(2) 0.0234(13) Uani 1 1 d . . . . .
N1 N 1.0807(5) 0.5260(4) 0.2978(3) 0.0322(19) Uani 1 1 d . . . . .
N2 N 1.0499(5) 0.4451(5) 0.1380(4) 0.054(3) Uani 1 1 d . . . . .
N3 N 1.0217(5) 0.3171(4) 0.3109(4) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.8628(5) 0.6177(4) 0.2447(4) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.7996(5) 0.3936(4) 0.2540(4) 0.044(2) Uani 1 1 d . . . . .
N6 N 0.8193(5) 0.5020(4) 0.4014(4) 0.0341(19) Uani 1 1 d . . . . .
N17 N 0.6638(4) 0.4699(4) 0.4241(3) 0.0292(17) Uani 1 1 d . . . . .
N18 N 0.6850(4) 0.6197(4) 0.4395(3) 0.0311(18) Uani 1 1 d . . . . .
N19 N 0.7739(4) 0.4578(4) 0.7941(3) 0.0285(17) Uani 1 1 d . . . . .
N20 N 0.8866(4) 0.3348(3) 0.7264(3) 0.0252(16) Uani 1 1 d . . . . .
N22 N 0.9342(4) 0.8723(3) 0.9694(3) 0.0235(16) Uani 1 1 d . . . . .
C1 C 1.0285(5) 0.5041(4) 0.2900(3) 0.0155(17) Uani 1 1 d . . . . .
C2 C 1.0119(6) 0.4487(5) 0.1866(5) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.9923(6) 0.3676(5) 0.2957(4) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.8920(5) 0.5625(5) 0.2536(4) 0.029(2) Uani 1 1 d . . . . .
C5 C 0.8524(5) 0.4188(5) 0.2595(4) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.8682(4) 0.4866(4) 0.3560(4) 0.0160(17) Uani 1 1 d . . . . .
C13 C 0.6862(5) 0.2553(4) 0.1777(4) 0.030(2) Uani 1 1 d . . . . .
H13A H 0.6541 0.3008 0.1784 0.045 Uiso 1 1 calc R U . . .
H13B H 0.7364 0.2617 0.1808 0.045 Uiso 1 1 calc R U . . .
H13C H 0.6586 0.2293 0.2096 0.045 Uiso 1 1 calc R U . . .
C14 C 0.6318(10) 0.8730(9) 0.7334(7) 0.118(7) Uani 1 1 d D . . . .
H14A H 0.6336 0.9162 0.7159 0.142 Uiso 1 1 calc R U . . .
C15 C 0.6895(9) 0.8424(8) 0.7569(7) 0.118(7) Uani 1 1 d D . . . .
H15 H 0.7265 0.8701 0.7587 0.142 Uiso 1 1 calc R U . . .
C166 C 0.6977(8) 0.7742(7) 0.7784(6) 0.084(4) Uani 1 1 d D U . . .
C167 C 0.6390(8) 0.7363(10) 0.7785(7) 0.157(9) Uani 1 1 d D . . . .
H167 H 0.6405 0.6908 0.7921 0.188 Uiso 1 1 calc R U . . .
C168 C 0.5765(10) 0.7656(11) 0.7582(8) 0.162(9) Uani 1 1 d D . . . .
H168 H 0.5378 0.7388 0.7583 0.194 Uiso 1 1 calc R U . . .
C122 C 0.5717(12) 0.8339(10) 0.7381(9) 0.135(7) Uani 1 1 d D U . . .
H122 H 0.5279 0.8534 0.7278 0.162 Uiso 1 1 calc R U . . .
C32 C 0.6774(5) 0.2544(4) 0.0818(4) 0.025(2) Uani 1 1 d . . . . .
C34 C 0.9035(5) 0.8717(4) 0.8834(4) 0.032(2) Uani 1 1 d . . . . .
H34A H 0.9009 0.8945 0.8504 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8795(4) 0.2149(4) 0.1103(4) 0.0216(19) Uani 1 1 d . . . . .
C36 C 0.9143(5) -0.3446(5) 0.3848(4) 0.031(2) Uani 1 1 d . . . . .
H36A H 0.9118 -0.3664 0.3519 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6741(5) 0.3461(5) 0.5745(4) 0.033(2) Uani 1 1 d . . . . .
C42 C 0.7359(5) 0.6373(4) 0.5434(4) 0.0214(18) Uani 1 1 d . . . . .
C46 C 0.8719(4) 0.3227(4) 0.6089(3) 0.0181(17) Uani 1 1 d . . . . .
C48 C 0.9015(5) 0.2945(5) 0.0302(4) 0.031(2) Uani 1 1 d . . . . .
H48A H 0.8990 0.3052 -0.0062 0.037 Uiso 1 1 calc R U . . .
C49 C 0.9173(5) 0.2469(4) 0.1952(4) 0.026(2) Uani 1 1 d . . . . .
H49A H 0.9429 0.2777 0.2087 0.031 Uiso 1 1 calc R U . . .
C52 C 0.8427(6) -0.0672(4) 0.1503(4) 0.033(2) Uani 1 1 d . . . . .
H52A H 0.8074 -0.0782 0.1871 0.049 Uiso 1 1 calc R U . . .
H52B H 0.8751 -0.0348 0.1561 0.049 Uiso 1 1 calc R U . . .
H52C H 0.8765 -0.1099 0.1303 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6231(5) 0.3185(5) -0.0007(4) 0.034(2) Uani 1 1 d . . . . .
H53A H 0.6032 0.3405 -0.0280 0.041 Uiso 1 1 calc R U . . .
C54 C 0.7379(5) -0.0532(4) 0.0474(4) 0.0210(18) Uani 1 1 d . . . . .
C57 C 0.8291(6) 0.1101(5) 0.3353(4) 0.035(2) Uani 1 1 d . . . . .
H57A H 0.8753 0.0724 0.3258 0.042 Uiso 1 1 calc R U . . .
H57B H 0.7948 0.1038 0.3743 0.042 Uiso 1 1 calc R U . . .
C58 C 0.9217(5) -0.2847(4) 0.4836(4) 0.027(2) Uani 1 1 d . . . . .
H58A H 0.9233 -0.2647 0.5176 0.033 Uiso 1 1 calc R U . . .
C60 C 0.8287(5) 0.6176(5) 0.6542(4) 0.034(2) Uani 1 1 d . . . . .
H60A H 0.8724 0.6404 0.6326 0.051 Uiso 1 1 calc R U . . .
H60B H 0.8490 0.5750 0.6691 0.051 Uiso 1 1 calc R U . . .
H60C H 0.7927 0.6489 0.6858 0.051 Uiso 1 1 calc R U . . .
C61 C 0.6969(6) 0.7619(5) 0.5325(4) 0.037(2) Uani 1 1 d . . . . .
H61A H 0.6782 0.7978 0.5124 0.045 Uiso 1 1 calc R U . . .
C63 C 0.8183(5) 0.4391(4) 0.8353(4) 0.031(2) Uani 1 1 d . . . . .
H63A H 0.7826 0.4539 0.8743 0.037 Uiso 1 1 calc R U . . .
H63B H 0.8623 0.4654 0.8265 0.037 Uiso 1 1 calc R U . . .
C64 C 0.6873(5) 0.0624(4) 0.2259(3) 0.0212(18) Uani 1 1 d . . . . .
C65 C 0.6476(5) 0.2461(5) -0.0065(4) 0.029(2) Uani 1 1 d . . . . .
C67 C 0.6773(4) 0.2132(4) 0.0347(4) 0.0211(18) Uani 1 1 d . . . . .
C70 C 0.6910(5) -0.1632(5) 0.0403(4) 0.033(2) Uani 1 1 d . . . . .
H70A H 0.6672 -0.1913 0.0225 0.040 Uiso 1 1 calc R U . . .
C73 C 0.8721(5) 0.3064(4) 0.5526(3) 0.0215(18) Uani 1 1 d . . . . .
C74 C 0.9235(5) 0.1868(5) 0.2778(3) 0.026(2) Uani 1 1 d . . . . .
H74A H 0.9480 0.2272 0.2816 0.032 Uiso 1 1 calc R U . . .
H74B H 0.9644 0.1448 0.2703 0.032 Uiso 1 1 calc R U . . .
C75 C 0.8788(5) 0.2327(4) 0.0549(3) 0.0181(17) Uani 1 1 d . . . . .
C77 C 0.8972(5) 0.2666(4) 0.6390(4) 0.0236(19) Uani 1 1 d . . . . .
C79 C 0.8771(6) 0.1838(5) -0.0350(4) 0.035(2) Uani 1 1 d . . . . .
H79A H 0.8429 0.2219 -0.0448 0.052 Uiso 1 1 calc R U . . .
H79B H 0.8719 0.1397 -0.0506 0.052 Uiso 1 1 calc R U . . .
H79C H 0.9316 0.1909 -0.0510 0.052 Uiso 1 1 calc R U . . .
C82 C 0.7084(6) 0.4996(6) 0.8151(4) 0.053(3) Uani 1 1 d . . . . .
H82A H 0.6926 0.5121 0.8544 0.063 Uiso 1 1 calc R U . . .
C84 C 0.7137(6) -0.1891(5) 0.0856(4) 0.034(2) Uani 1 1 d . . . . .
H84A H 0.7046 -0.2336 0.0987 0.041 Uiso 1 1 calc R U . . .
C87 C 0.9410(5) -0.3851(4) 0.4229(4) 0.028(2) Uani 1 1 d . . . . .
H87A H 0.9572 -0.4337 0.4152 0.033 Uiso 1 1 calc R U . . .
C88 C 0.7566(5) 0.6562(4) 0.5901(4) 0.0214(18) Uani 1 1 d . . . . .
C91 C 0.9063(5) 0.2622(4) 0.1401(4) 0.0219(19) Uani 1 1 d . . . . .
C92 C 0.6791(5) 0.3894(4) 0.5268(4) 0.030(2) Uani 1 1 d . . . . .
C93 C 0.6301(5) 0.0456(4) 0.2031(3) 0.0232(19) Uani 1 1 d . . . . .
C94 C 0.6567(5) 0.4974(5) 0.3706(4) 0.039(3) Uani 1 1 d . . . . .
H94A H 0.6274 0.4682 0.3563 0.047 Uiso 1 1 calc R U . . .
H94B H 0.7098 0.4937 0.3420 0.047 Uiso 1 1 calc R U . . .
C95 C 0.7025(5) -0.0954(4) 0.0195(4) 0.0217(19) Uani 1 1 d . . . . .
C96 C 0.9279(5) 0.3402(4) 0.0604(4) 0.026(2) Uani 1 1 d . . . . .
H96A H 0.9439 0.3817 0.0444 0.032 Uiso 1 1 calc R U . . .
C97 C 0.6391(5) 0.2062(5) -0.0542(4) 0.031(2) Uani 1 1 d . . . . .
H97A H 0.6172 0.2330 -0.0785 0.038 Uiso 1 1 calc R U . . .
C98 C 0.8950(5) 0.2383(4) 0.5286(4) 0.028(2) Uani 1 1 d . . . . .
H98A H 0.8946 0.2290 0.4916 0.034 Uiso 1 1 calc R U . . .
C99 C 0.5783(5) 0.0613(5) 0.1238(4) 0.034(2) Uani 1 1 d . . . . .
H99A H 0.5334 0.0490 0.1542 0.051 Uiso 1 1 calc R U . . .
H99B H 0.5962 0.0258 0.0926 0.051 Uiso 1 1 calc R U . . .
H99C H 0.5626 0.1064 0.1100 0.051 Uiso 1 1 calc R U . . .
C100 C 0.6791(5) -0.0758(5) -0.0303(4) 0.029(2) Uani 1 1 d . . . . .
H10A H 0.6593 -0.1097 -0.0459 0.034 Uiso 1 1 calc R U . . .
C101 C 0.6834(6) 0.6801(5) 0.4636(4) 0.037(2) Uani 1 1 d . . . . .
H10B H 0.6671 0.7203 0.4464 0.044 Uiso 1 1 calc R U . . .
C102 C 0.6665(5) -0.0154(5) -0.1105(4) 0.032(2) Uani 1 1 d . . . . .
H10C H 0.6449 -0.0572 -0.1152 0.038 Uiso 1 1 calc R U . . .
H10D H 0.7169 -0.0172 -0.1420 0.038 Uiso 1 1 calc R U . . .
C104 C 0.9215(5) 0.1971(4) 0.6128(4) 0.029(2) Uani 1 1 d . . . . .
H10E H 0.9398 0.1604 0.6325 0.035 Uiso 1 1 calc R U . . .
C105 C 0.9078(5) 0.2770(4) 0.6942(4) 0.025(2) Uani 1 1 d . . . . .
H10F H 0.9327 0.2378 0.7079 0.030 Uiso 1 1 calc R U . . .
C107 C 0.9301(5) 0.3232(4) 0.1149(4) 0.032(2) Uani 1 1 d . . . . .
H10G H 0.9482 0.3537 0.1350 0.039 Uiso 1 1 calc R U . . .
C108 C 0.8907(5) -0.2712(5) 0.3947(4) 0.033(2) Uani 1 1 d . . . . .
C111 C 0.7507(5) -0.1475(5) 0.1118(4) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.7685 -0.1650 0.1415 0.038 Uiso 1 1 calc R U . . .
C112 C 0.6720(5) 0.5222(5) 0.7252(4) 0.037(2) Uani 1 1 d . . . . .
C113 C 0.7227(5) 0.0710(5) 0.3148(4) 0.034(2) Uani 1 1 d . . . . .
H11B H 0.7069 0.0618 0.3540 0.041 Uiso 1 1 calc R U . . .
C114 C 0.9187(5) 0.1831(5) 0.5596(4) 0.034(2) Uani 1 1 d . . . . .
H11C H 0.9326 0.1368 0.5437 0.041 Uiso 1 1 calc R U . . .
C115 C 0.5726(5) 0.5693(6) 0.6183(4) 0.044(3) Uani 1 1 d . . . . .
H11D H 0.5239 0.5523 0.6388 0.065 Uiso 1 1 calc R U . . .
H11E H 0.5901 0.5539 0.5781 0.065 Uiso 1 1 calc R U . . .
H11F H 0.5633 0.6201 0.6219 0.065 Uiso 1 1 calc R U . . .
C117 C 0.9128(5) 0.8082(4) 0.9815(4) 0.032(2) Uani 1 1 d . . . . .
H11G H 0.9148 0.7873 1.0153 0.039 Uiso 1 1 calc R U . . .
C118 C 0.7606(5) -0.0811(4) 0.0936(4) 0.0243(19) Uani 1 1 d . . . . .
C119 C 0.5958(6) 0.0386(6) -0.1735(4) 0.045(3) Uani 1 1 d . . . . .
H11H H 0.5599 0.0783 -0.1795 0.068 Uiso 1 1 calc R U . . .
H11I H 0.5736 -0.0038 -0.1727 0.068 Uiso 1 1 calc R U . . .
H11J H 0.6463 0.0337 -0.2045 0.068 Uiso 1 1 calc R U . . .
Dy2 Dy 0.77860(2) 0.09422(2) 0.09100(2) 0.01799(10) Uani 1 1 d . . . . .
Ni3 Ni 0.83671(6) 0.12335(5) 0.21152(4) 0.0197(2) Uani 1 1 d . . . . .
Ni4 Ni 0.71484(6) 0.06824(6) -0.02762(4) 0.0219(2) Uani 1 1 d . . . . .
Cr2 Cr 1.06981(8) -0.05650(7) 0.22749(6) 0.0205(3) Uani 1 1 d . . . . .
O1 O 0.7058(3) 0.1428(3) 0.0325(2) 0.0220(13) Uani 1 1 d . . . . .
O2 O 0.7499(3) 0.0122(3) 0.0315(2) 0.0223(13) Uani 1 1 d . . . . .
O3 O 0.7004(3) 0.2163(3) 0.1238(2) 0.0250(13) Uani 1 1 d . . . . .
O4 O 0.7958(3) -0.0349(3) 0.1159(2) 0.0210(12) Uani 1 1 d . . . . .
O5 O 0.7474(3) 0.0917(3) 0.1914(2) 0.0218(13) Uani 1 1 d . . . . .
O6 O 0.8547(3) 0.1545(3) 0.1303(2) 0.0201(12) Uani 1 1 d . . . . .
O7 O 0.8540(3) 0.1819(3) 0.0279(2) 0.0211(12) Uani 1 1 d . . . . .
O8 O 0.6437(3) 0.0657(3) 0.1463(2) 0.0220(13) Uani 1 1 d . . . . .
O2W O 0.9061(3) 0.0396(3) 0.0384(2) 0.0250(13) Uani 1 1 d . . . . .
N7 N 1.2128(5) -0.1673(4) 0.2464(3) 0.0346(19) Uani 1 1 d . . . . .
N8 N 1.1432(5) 0.0770(4) 0.2546(4) 0.048(2) Uani 1 1 d . . . . .
N9 N 0.9658(5) -0.0379(4) 0.3628(4) 0.048(2) Uani 1 1 d . . . . .
N10 N 0.9305(4) 0.0468(4) 0.2016(3) 0.0323(19) Uani 1 1 d . . . . .
N11 N 0.9804(5) -0.1752(4) 0.1973(4) 0.038(2) Uani 1 1 d . . . . .
N12 N 1.1846(5) -0.0612(4) 0.0963(4) 0.0321(19) Uani 1 1 d . . . . .
N13 N 0.6826(4) -0.0181(4) -0.0546(3) 0.0217(16) Uani 1 1 d . . . . .
N14 N 0.6570(4) 0.1412(4) -0.0666(3) 0.0281(17) Uani 1 1 d . . . . .
N15 N 0.7852(4) 0.1011(4) 0.2956(3) 0.0301(18) Uani 1 1 d . . . . .
N16 N 0.8956(4) 0.1955(4) 0.2277(3) 0.0254(17) Uani 1 1 d . . . . .
N21 N 0.9440(4) -0.3546(3) 0.4714(3) 0.0208(15) Uani 1 1 d . . . . .
C7 C 1.1599(5) -0.1280(5) 0.2414(4) 0.026(2) Uani 1 1 d . . . . .
C8 C 1.1182(5) 0.0284(5) 0.2448(4) 0.029(2) Uani 1 1 d . . . . .
C9 C 1.0029(5) -0.0485(5) 0.3138(4) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.9825(4) 0.0101(4) 0.2104(3) 0.0129(16) Uani 1 1 d . . . . .
C11 C 1.0149(5) -0.1363(4) 0.2096(4) 0.027(2) Uani 1 1 d . . . . .
C12 C 1.1401(4) -0.0594(4) 0.1432(3) 0.0126(16) Uani 1 1 d . . . . .
C120 C 0.8960(5) -0.2420(5) 0.4447(4) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.8822 -0.1932 0.4524 0.041 Uiso 1 1 calc R U . . .
C121 C 0.6747(5) 0.0500(5) 0.2839(4) 0.031(2) Uani 1 1 d . . . . .
C123 C 0.6461(5) 0.1181(5) -0.1203(4) 0.034(2) Uani 1 1 d . . . . .
H12B H 0.6978 0.1096 -0.1509 0.041 Uiso 1 1 calc R U . . .
H12C H 0.6125 0.1563 -0.1314 0.041 Uiso 1 1 calc R U . . .
C125 C 0.8878(5) 0.7738(5) 0.9435(4) 0.036(2) Uani 1 1 d . . . . .
H12D H 0.8748 0.7289 0.9513 0.043 Uiso 1 1 calc R U . . .
C126 C 0.8512(6) 0.3610(5) 0.8332(4) 0.034(2) Uani 1 1 d . . . . .
C127 C 0.6007(7) 0.5920(6) 0.3183(4) 0.057(3) Uani 1 1 d . . . . .
H12E H 0.5740 0.6401 0.3207 0.086 Uiso 1 1 calc R U . . .
H12F H 0.5682 0.5606 0.3109 0.086 Uiso 1 1 calc R U . . .
H12G H 0.6513 0.5858 0.2874 0.086 Uiso 1 1 calc R U . . .
C128 C 0.6145(6) 0.5746(5) 0.3769(4) 0.042(3) Uani 1 1 d . . . . .
C129 C 0.8747(5) 0.3578(4) 0.4634(3) 0.030(2) Uani 1 1 d . . . . .
H12H H 0.9298 0.3353 0.4484 0.045 Uiso 1 1 calc R U . . .
H12I H 0.8691 0.4040 0.4483 0.045 Uiso 1 1 calc R U . . .
H12J H 0.8424 0.3297 0.4519 0.045 Uiso 1 1 calc R U . . .
C130 C 0.9149(5) 0.3339(5) 0.7772(4) 0.029(2) Uani 1 1 d . . . . .
H13D H 0.9380 0.2856 0.7813 0.035 Uiso 1 1 calc R U . . .
H13E H 0.9569 0.3623 0.7693 0.035 Uiso 1 1 calc R U . . .
C131 C 0.6524(5) 0.2795(5) 0.5761(5) 0.040(3) Uani 1 1 d . . . . .
H13F H 0.6516 0.2513 0.6072 0.049 Uiso 1 1 calc R U . . .
C132 C 0.6082(5) 0.0508(5) -0.1156(4) 0.029(2) Uani 1 1 d . . . . .
C134 C 0.7164(6) 0.7797(5) 0.5792(5) 0.046(3) Uani 1 1 d . . . . .
H13G H 0.7078 0.8270 0.5916 0.055 Uiso 1 1 calc R U . . .
C135 C 0.7043(5) 0.6921(5) 0.5143(4) 0.033(2) Uani 1 1 d . . . . .
C136 C 0.8901(7) 0.3521(5) 0.8805(4) 0.049(3) Uani 1 1 d . . . . .
H13H H 0.9329 0.3790 0.8717 0.073 Uiso 1 1 calc R U . . .
H13I H 0.9111 0.3029 0.8817 0.073 Uiso 1 1 calc R U . . .
H13J H 0.8508 0.3687 0.9174 0.073 Uiso 1 1 calc R U . . .
C137 C 0.6143(6) 0.5540(6) 0.7020(4) 0.049(3) Uani 1 1 d . . . . .
C138 C 0.8578(6) 0.1801(5) 0.3350(4) 0.033(2) Uani 1 1 d . . . . .
C139 C 0.8948(7) 0.1781(5) 0.3828(4) 0.051(3) Uani 1 1 d . . . . .
H13K H 0.9386 0.1392 0.3744 0.076 Uiso 1 1 calc R U . . .
H13L H 0.8551 0.1721 0.4193 0.076 Uiso 1 1 calc R U . . .
H13M H 0.9138 0.2217 0.3847 0.076 Uiso 1 1 calc R U . . .
C140 C 0.6269(6) 0.3590(5) 0.0436(4) 0.038(2) Uani 1 1 d . . . . .
H14B H 0.6106 0.4079 0.0456 0.046 Uiso 1 1 calc R U . . .
C141 C 0.7833(6) 0.3163(5) 0.8484(4) 0.046(3) Uani 1 1 d . . . . .
H14C H 0.8058 0.2670 0.8471 0.069 Uiso 1 1 calc R U . . .
H14D H 0.7558 0.3234 0.8209 0.069 Uiso 1 1 calc R U . . .
H14E H 0.7463 0.3306 0.8866 0.069 Uiso 1 1 calc R U . . .
C142 C 0.6311(5) 0.2976(6) 0.4859(5) 0.046(3) Uani 1 1 d . . . . .
H14F H 0.6146 0.2821 0.4567 0.055 Uiso 1 1 calc R U . . .
C143 C 0.9284(5) 0.9035(4) 0.9206(4) 0.034(2) Uani 1 1 d . . . . .
H14G H 0.9422 0.9482 0.9131 0.041 Uiso 1 1 calc R U . . .
C145 C 0.6753(6) 0.3419(5) 0.6723(4) 0.039(2) Uani 1 1 d . . . . .
H14H H 0.6447 0.3055 0.6716 0.058 Uiso 1 1 calc R U . . .
H14I H 0.6449 0.3761 0.7035 0.058 Uiso 1 1 calc R U . . .
H14J H 0.7242 0.3212 0.6780 0.058 Uiso 1 1 calc R U . . .
C146 C 0.6549(5) 0.3274(5) 0.0855(4) 0.034(2) Uani 1 1 d . . . . .
H14K H 0.6585 0.3547 0.1155 0.041 Uiso 1 1 calc R U . . .
C147 C 0.5696(5) 0.0105(5) 0.2335(4) 0.037(2) Uani 1 1 d . . . . .
H14L H 0.5358 -0.0036 0.2159 0.044 Uiso 1 1 calc R U . . .
C149 C 0.8815(6) 0.8058(5) 0.8925(5) 0.043(3) Uani 1 1 d . . . . .
C150 C 0.6554(5) 0.3651(5) 0.4830(4) 0.034(2) Uani 1 1 d . . . . .
C155 C 0.6698(6) 0.6241(5) 0.3830(4) 0.037(2) Uani 1 1 d . . . . .
H15C H 0.7205 0.6128 0.3516 0.044 Uiso 1 1 calc R U . . .
H15D H 0.6463 0.6725 0.3794 0.044 Uiso 1 1 calc R U . . .
C151 C 0.5299(5) 0.0590(6) -0.0661(4) 0.042(3) Uani 1 1 d . . . . .
H15E H 0.4948 0.1003 -0.0707 0.063 Uiso 1 1 calc R U . . .
H15F H 0.5392 0.0640 -0.0302 0.063 Uiso 1 1 calc R U . . .
H15G H 0.5056 0.0178 -0.0660 0.063 Uiso 1 1 calc R U . . .
C158 C 0.7490(6) 0.7277(4) 0.6083(4) 0.037(2) Uani 1 1 d . . . . .
H15H H 0.7653 0.7395 0.6387 0.044 Uiso 1 1 calc R U . . .
C157 C 0.5353(5) 0.5883(6) 0.4255(4) 0.049(3) Uani 1 1 d . . . . .
H15I H 0.5435 0.5784 0.4616 0.074 Uiso 1 1 calc R U . . .
H15J H 0.5008 0.5582 0.4193 0.074 Uiso 1 1 calc R U . . .
H15K H 0.5110 0.6370 0.4266 0.074 Uiso 1 1 calc R U . . .
C152 C 0.6103(6) 0.0165(5) 0.3151(4) 0.042(3) Uani 1 1 d . . . . .
H15L H 0.6025 0.0081 0.3538 0.051 Uiso 1 1 calc R U . . .
C153 C 0.5594(6) -0.0039(6) 0.2910(4) 0.043(3) Uani 1 1 d . . . . .
H15M H 0.5183 -0.0270 0.3125 0.051 Uiso 1 1 calc R U . . .
C154 C 0.7880(7) 0.2417(6) 0.3478(4) 0.054(3) Uani 1 1 d . . . . .
H15N H 0.7663 0.2435 0.3169 0.081 Uiso 1 1 calc R U . . .
H15O H 0.8064 0.2853 0.3509 0.081 Uiso 1 1 calc R U . . .
H15P H 0.7473 0.2350 0.3836 0.081 Uiso 1 1 calc R U . . .
C164 C 0.7837(7) 0.7900(8) 0.8414(6) 0.082(5) Uani 1 1 d . . . . .
H16A H 0.7829 0.8384 0.8296 0.098 Uiso 1 1 calc R U . . .
H16B H 0.7404 0.7900 0.8779 0.098 Uiso 1 1 calc R U . . .
C163 C 0.8587(7) 0.7642(7) 0.8496(6) 0.066(4) Uani 1 1 d . . . . .
H16C H 0.9009 0.7620 0.8122 0.080 Uiso 1 1 calc R U . . .
H16M H 0.8579 0.7160 0.8619 0.080 Uiso 1 1 calc R U . . .
C156 C 0.6318(6) 0.2555(5) 0.5306(5) 0.049(3) Uani 1 1 d . . . . .
H15Q H 0.6184 0.2106 0.5307 0.058 Uiso 1 1 calc R U . . .
C159 C 0.6539(6) 0.5310(6) 0.7854(4) 0.056(3) Uani 1 1 d . . . . .
C160 C 0.5851(8) 0.5713(8) 0.8196(6) 0.087(4) Uani 1 1 d . U . . .
H16D H 0.5755 0.5781 0.8590 0.105 Uiso 1 1 calc R U . . .
C161 C 0.5418(8) 0.5933(9) 0.7371(6) 0.117(7) Uani 1 1 d . . . . .
H16E H 0.5034 0.6129 0.7213 0.140 Uiso 1 1 calc R U . . .
C165 C 0.7701(9) 0.7422(8) 0.7936(6) 0.094(5) Uani 1 1 d . . . . .
H16F H 0.8171 0.7365 0.7589 0.113 Uiso 1 1 calc R U . . .
H16G H 0.7633 0.6955 0.8080 0.113 Uiso 1 1 calc R U . . .
C162 C 0.5278(10) 0.6029(9) 0.7955(8) 0.115(6) Uani 1 1 d . U . . .
H16H H 0.4804 0.6303 0.8191 0.138 Uiso 1 1 calc R U . . .
C169 C 0.8556(8) -0.2300(6) 0.3536(5) 0.066(4) Uani 1 1 d . . . . .
H16K H 0.8969 -0.2327 0.3157 0.079 Uiso 1 1 calc R U . . .
H16L H 0.8131 -0.2525 0.3496 0.079 Uiso 1 1 calc R U . . .
C172 C 0.7041(10) -0.1460(7) 0.3392(6) 0.094(6) Uani 1 1 d D . . . .
C174 C 0.6356(10) -0.1337(9) 0.3898(7) 0.101(5) Uani 1 1 d D U . . .
H17A H 0.6384 -0.1089 0.4213 0.121 Uiso 1 1 calc R U . . .
C171 C 0.7792(9) -0.1225(10) 0.3289(8) 0.132(8) Uani 1 1 d . . . . .
H17B H 0.7700 -0.0712 0.3334 0.158 Uiso 1 1 calc R U . . .
H17C H 0.8136 -0.1362 0.2893 0.158 Uiso 1 1 calc R U . . .
C173 C 0.6909(8) -0.1818(6) 0.2955(7) 0.087(5) Uani 1 1 d D . . . .
H17D H 0.7339 -0.1924 0.2611 0.104 Uiso 1 1 calc R U . . .
C176 C 0.5535(11) -0.1898(9) 0.3489(9) 0.122(8) Uani 1 1 d D . . . .
H176 H 0.5046 -0.2023 0.3518 0.146 Uiso 1 1 calc R U . . .
C177 C 0.5646(11) -0.1564(8) 0.3948(9) 0.115(7) Uani 1 1 d D . . . .
H17G H 0.5230 -0.1489 0.4302 0.138 Uiso 1 1 calc R U . . .
C170 C 0.8235(10) -0.1549(8) 0.3720(7) 0.100(5) Uani 1 1 d . . . . .
H17E H 0.8665 -0.1296 0.3706 0.120 Uiso 1 1 calc R U . . .
H17F H 0.7861 -0.1508 0.4115 0.120 Uiso 1 1 calc R U . . .
C175 C 0.6206(10) -0.2038(7) 0.2975(8) 0.116(7) Uani 1 1 d D . . . .
H175 H 0.6175 -0.2273 0.2655 0.139 Uiso 1 1 calc R U . . .
C180 C 0.6490(5) 0.4063(5) 0.4355(5) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.6320 0.3846 0.4091 0.049 Uiso 1 1 calc R U . . .
C185 C 1.3802(12) -0.2274(12) 0.2401(10) 0.28(2) Uani 1 1 d D . . . .
O19B O 1.3547(9) -0.2720(7) 0.2038(7) 0.046(5) Uani 0.512(17) 1 d D . P . .
O19A O 1.4680(11) -0.2179(12) 0.2330(16) 0.190(19) Uani 0.488(17) 1 d D . P . .
O3W O 1.0197(6) 0.5326(5) 0.0440(4) 0.085(3) Uani 1 1 d . . . . .
O4W O 1.1228(6) 0.1973(4) 0.3340(5) 0.107(4) Uani 1 1 d . . . . .
O5W O 1.5797(12) -0.3460(12) 0.0719(8) 0.251(9) Uani 1 1 d . . . . .
O6W O 0.8768(4) -0.2595(3) 0.1747(3) 0.0443(18) Uani 1 1 d . . . . .
O7W O 0.6404(4) 0.3615(4) 0.2868(4) 0.061(2) Uani 1 1 d . . . . .
O8W O 1.1915(7) 0.5119(5) -0.0279(6) 0.120(4) Uani 1 1 d . . . . .
O9W O 0.9131(7) -0.3356(5) 0.0739(4) 0.111(4) Uani 1 1 d . . . . .
O10W O 1.4405(8) -0.3881(7) 0.1251(6) 0.143(5) Uani 1 1 d . . . . .
O11W O 1.1039(7) 0.1386(6) 0.4337(5) 0.138(5) Uani 1 1 d . . . . .
O12W O 1.2237(9) 0.5096(8) -0.1501(5) 0.169(6) Uani 1 1 d . . . . .
O13W O 1.4342(9) -0.4964(7) 0.0438(6) 0.159(6) Uani 1 1 d . . . . .
O14W O 0.5959(9) 0.6753(8) 0.1802(7) 0.168(6) Uani 1 1 d . . . . .
O15W O 0.6344(10) 0.4504(8) 0.1924(8) 0.224(10) Uani 1 1 d . . . . .
O16W O 1.3147(8) 0.4684(7) 0.0116(7) 0.164(6) Uani 1 1 d . . . . .
O17W O 1.2037(8) 0.3693(6) -0.0328(6) 0.142(5) Uani 1 1 d . . . . .
O18W O 0.7600(9) 0.6249(9) 0.1704(6) 0.181(6) Uani 1 1 d . . . . .
O19W O 1.1952(13) 0.011(2) 0.5008(10) 0.50(3) Uani 1 1 d . . . . .
O20W O 1.2202(7) 0.3733(7) 0.0748(7) 0.174(6) Uani 1 1 d . . . . .
O21W O 1.0172(11) 0.0297(7) 0.4491(5) 0.179(7) Uani 1 1 d . . . . .
O22W O 0.5072(8) 0.5716(9) 0.2094(7) 0.182(7) Uani 1 1 d . . . . .
O23W O 0.6211(18) 0.0320(19) 0.5006(14) 0.50(3) Uani 1 1 d . . . . .
O24W O 0.4475(10) 0.7751(9) 0.6439(9) 0.124(9) Uani 0.65(2) 1 d . U P . .
O24A O 0.4657(15) 0.8244(13) 0.5892(13) 0.085(11) Uani 0.35(2) 1 d . U P . .
C184 C 1.2127(10) -0.0396(9) 0.3498(7) 0.096(5) Uani 1 1 d . . . . .
C183 C 1.2846(19) -0.0759(12) 0.3465(9) 0.156(12) Uani 1 1 d . . . . .
N24 N 1.3520(18) -0.1097(14) 0.3377(11) 0.228(12) Uani 1 1 d . . . . .
C181 C 0.4390(10) 0.2262(13) 0.0686(10) 0.123(8) Uani 1 1 d . . . . .
C182 C 0.4150(11) 0.2941(8) 0.0628(9) 0.121(7) Uani 1 1 d . . . . .
N23 N 0.4575(9) 0.1599(9) 0.0670(6) 0.108(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 O1W 2.295(5) . ?
Dy1 O9 2.330(6) . ?
Dy1 O13 2.348(5) . ?
Dy1 O11 2.362(5) . ?
Dy1 O12 2.392(5) . ?
Dy1 O10 2.525(5) . ?
Dy1 O16 2.525(6) . ?
Dy1 O15 2.545(5) . ?
Dy1 O14 2.554(5) . ?
Ni1 N1 1.988(9) 2_766 ?
Ni1 N20 1.989(7) . ?
Ni1 O11 2.000(5) . ?
Ni1 N19 2.013(7) . ?
Ni1 O9 2.016(5) . ?
Ni2 N6 1.981(9) . ?
Ni2 O12 2.004(5) . ?
Ni2 N18 2.006(7) . ?
Ni2 N17 2.029(7) . ?
Ni2 O13 2.031(6) . ?
Cr1 C6 2.021(9) . ?
Cr1 C1 2.022(8) . ?
Cr1 C5 2.052(9) . ?
Cr1 C2 2.070(11) . ?
Cr1 C3 2.076(10) . ?
Cr1 C4 2.083(9) . ?
O9 C112 1.325(10) . ?
O10 C137 1.395(11) . ?
O10 C115 1.441(10) . ?
O11 C46 1.338(9) . ?
O12 C42 1.328(9) . ?
O13 C92 1.316(9) . ?
O14 C88 1.382(9) . ?
O14 C60 1.448(9) . ?
O15 C73 1.372(9) . ?
O15 C129 1.440(9) . ?
O16 C41 1.386(10) . ?
O16 C145 1.440(11) . ?
O17 N22 1.328(8) . ?
O18 N21 1.351(8) . ?
N1 C1 1.159(10) . ?
N1 Ni1 1.988(8) 2_766 ?
N2 C2 1.154(12) . ?
N3 C3 1.147(11) . ?
N4 C4 1.157(11) . ?
N5 C5 1.181(11) . ?
N6 C6 1.167(10) . ?
N17 C180 1.296(12) . ?
N17 C94 1.450(12) . ?
N18 C101 1.293(11) . ?
N18 C155 1.502(11) . ?
N19 C82 1.259(11) . ?
N19 C63 1.495(10) . ?
N20 C105 1.291(10) . ?
N20 C130 1.495(10) . ?
N22 C117 1.349(10) . ?
N22 C143 1.365(11) . ?
C13 O3 1.445(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C122 1.387(9) . ?
C14 C15 1.400(9) . ?
C14 H14A 0.9300 . ?
C15 C166 1.410(9) . ?
C15 H15 0.9300 . ?
C166 C167 1.376(9) . ?
C166 C165 1.510(17) . ?
C167 C168 1.413(9) . ?
C167 H167 0.9300 . ?
C168 C122 1.397(10) . ?
C168 H168 0.9300 . ?
C122 H122 0.9300 . ?
C32 C146 1.386(11) . ?
C32 O3 1.397(10) . ?
C32 C67 1.402(11) . ?
C34 C143 1.334(12) . ?
C34 C149 1.378(12) . ?
C34 H34A 0.9300 . ?
C35 O6 1.340(9) . ?
C35 C91 1.405(10) . ?
C35 C75 1.405(11) . ?
C36 C87 1.370(12) . ?
C36 C108 1.399(12) . ?
C36 H36A 0.9300 . ?
C41 C131 1.391(12) . ?
C41 C92 1.419(13) . ?
C42 C88 1.385(11) . ?
C42 C135 1.417(11) . ?
C46 C77 1.403(11) . ?
C46 C73 1.416(10) . ?
C48 C96 1.385(11) . ?
C48 C75 1.385(12) . ?
C48 H48A 0.9300 . ?
C49 N16 1.289(11) . ?
C49 C91 1.454(11) . ?
C49 H49A 0.9300 . ?
C52 O4 1.452(9) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C140 1.366(12) . ?
C53 C65 1.378(12) . ?
C53 H53A 0.9300 . ?
C54 O2 1.340(9) . ?
C54 C118 1.406(11) . ?
C54 C95 1.411(10) . ?
C57 N15 1.471(10) . ?
C57 C138 1.515(12) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N21 1.338(10) . ?
C58 C120 1.403(12) . ?
C58 H58A 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C134 1.365(13) . ?
C61 C135 1.383(12) . ?
C61 H61A 0.9300 . ?
C63 C126 1.511(12) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O5 1.335(9) . ?
C64 C121 1.391(11) . ?
C64 C93 1.405(11) . ?
C65 C67 1.398(11) . ?
C65 C97 1.464(12) . ?
C67 O1 1.356(9) . ?
C70 C84 1.374(13) . ?
C70 C95 1.413(12) . ?
C70 H70A 0.9300 . ?
C73 C98 1.375(10) . ?
C74 N16 1.477(9) . ?
C74 C138 1.522(12) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 O7 1.388(9) . ?
C77 C104 1.416(11) . ?
C77 C105 1.450(12) . ?
C79 O7 1.461(9) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C82 C159 1.462(13) . ?
C82 H82A 0.9300 . ?
C84 C111 1.400(11) . ?
C84 H84A 0.9300 . ?
C87 N21 1.349(10) . ?
C87 H87A 0.9300 . ?
C88 C158 1.412(11) . ?
C91 C107 1.381(12) . ?
C92 C150 1.388(12) . ?
C93 C147 1.373(12) . ?
C93 O8 1.395(9) . ?
C94 C128 1.530(13) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C100 1.450(12) . ?
C96 C107 1.386(12) . ?
C96 H96A 0.9300 . ?
C97 N14 1.247(11) . ?
C97 H97A 0.9300 . ?
C98 C114 1.394(12) . ?
C98 H98A 0.9300 . ?
C99 O8 1.473(9) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 N13 1.255(11) . ?
C100 H10A 0.9300 . ?
C101 C135 1.444(12) . ?
C101 H10B 0.9300 . ?
C102 N13 1.493(10) . ?
C102 C132 1.543(12) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C104 C114 1.353(12) . ?
C104 H10E 0.9300 . ?
C105 H10F 0.9300 . ?
C107 H10G 0.9300 . ?
C108 C120 1.389(12) . ?
C108 C169 1.516(13) . ?
C111 C118 1.365(11) . ?
C111 H11A 0.9300 . ?
C112 C137 1.401(13) . ?
C112 C159 1.407(13) . ?
C113 N15 1.294(11) . ?
C113 C121 1.429(12) . ?
C113 H11B 0.9300 . ?
C114 H11C 0.9300 . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C117 C125 1.374(12) . ?
C117 H11G 0.9300 . ?
C118 O4 1.380(9) . ?
C119 C132 1.535(11) . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C119 H11J 0.9600 . ?
Dy2 O2W 2.296(5) . ?
Dy2 O5 2.339(5) . ?
Dy2 O1 2.346(5) . ?
Dy2 O6 2.357(5) . ?
Dy2 O2 2.379(5) . ?
Dy2 O8 2.500(5) . ?
Dy2 O3 2.506(5) . ?
Dy2 O7 2.524(5) . ?
Dy2 O4 2.540(5) . ?
Ni3 N16 1.989(7) . ?
Ni3 N10 1.996(8) . ?
Ni3 O5 2.013(5) . ?
Ni3 O6 2.013(5) . ?
Ni3 N15 2.034(8) . ?
Ni4 N12 2.002(9) 2_755 ?
Ni4 O1 2.007(5) . ?
Ni4 O2 2.010(5) . ?
Ni4 N13 2.022(6) . ?
Ni4 N14 2.032(7) . ?
Cr2 C10 2.015(7) . ?
Cr2 C12 2.024(8) . ?
Cr2 C9 2.046(9) . ?
Cr2 C7 2.066(9) . ?
Cr2 C11 2.073(9) . ?
Cr2 C8 2.074(9) . ?
N7 C7 1.156(10) . ?
N8 C8 1.157(11) . ?
N9 C9 1.162(11) . ?
N10 C10 1.156(9) . ?
N11 C11 1.146(10) . ?
N12 C12 1.158(10) . ?
N12 Ni4 2.002(9) 2_755 ?
N14 C123 1.477(10) . ?
C120 H12A 0.9300 . ?
C121 C152 1.408(13) . ?
C123 C132 1.540(12) . ?
C123 H12B 0.9700 . ?
C123 H12C 0.9700 . ?
C125 C149 1.420(14) . ?
C125 H12D 0.9300 . ?
C126 C130 1.493(12) . ?
C126 C136 1.541(12) . ?
C126 C141 1.549(13) . ?
C127 C128 1.563(13) . ?
C127 H12E 0.9600 . ?
C127 H12F 0.9600 . ?
C127 H12G 0.9600 . ?
C128 C157 1.505(13) . ?
C128 C155 1.525(13) . ?
C129 H12H 0.9600 . ?
C129 H12I 0.9600 . ?
C129 H12J 0.9600 . ?
C130 H13D 0.9700 . ?
C130 H13E 0.9700 . ?
C131 C156 1.392(14) . ?
C131 H13F 0.9300 . ?
C132 C151 1.506(12) . ?
C134 C158 1.390(13) . ?
C134 H13G 0.9300 . ?
C136 H13H 0.9600 . ?
C136 H13I 0.9600 . ?
C136 H13J 0.9600 . ?
C137 C161 1.394(14) . ?
C138 C154 1.525(12) . ?
C138 C139 1.528(12) . ?
C139 H13K 0.9600 . ?
C139 H13L 0.9600 . ?
C139 H13M 0.9600 . ?
C140 C146 1.387(13) . ?
C140 H14B 0.9300 . ?
C141 H14C 0.9600 . ?
C141 H14D 0.9600 . ?
C141 H14E 0.9600 . ?
C142 C156 1.361(15) . ?
C142 C150 1.424(13) . ?
C142 H14F 0.9300 . ?
C143 H14G 0.9300 . ?
C145 H14H 0.9600 . ?
C145 H14I 0.9600 . ?
C145 H14J 0.9600 . ?
C146 H14K 0.9300 . ?
C147 C153 1.392(13) . ?
C147 H14L 0.9300 . ?
C149 C163 1.524(14) . ?
C150 C180 1.433(14) . ?
C155 H15C 0.9700 . ?
C155 H15D 0.9700 . ?
C151 H15E 0.9600 . ?
C151 H15F 0.9600 . ?
C151 H15G 0.9600 . ?
C158 H15H 0.9300 . ?
C157 H15I 0.9600 . ?
C157 H15J 0.9600 . ?
C157 H15K 0.9600 . ?
C152 C153 1.351(13) . ?
C152 H15L 0.9300 . ?
C153 H15M 0.9300 . ?
C154 H15N 0.9600 . ?
C154 H15O 0.9600 . ?
C154 H15P 0.9600 . ?
C164 C163 1.439(14) . ?
C164 C165 1.598(16) . ?
C164 H16A 0.9700 . ?
C164 H16B 0.9700 . ?
C163 H16C 0.9700 . ?
C163 H16M 0.9700 . ?
C156 H15Q 0.9300 . ?
C159 C160 1.353(15) . ?
C160 C162 1.407(18) . ?
C160 H16D 0.9300 . ?
C161 C162 1.377(19) . ?
C161 H16E 0.9300 . ?
C165 H16F 0.9700 . ?
C165 H16G 0.9700 . ?
C162 H16H 0.9300 . ?
C169 C170 1.472(17) . ?
C169 H16K 0.9700 . ?
C169 H16L 0.9700 . ?
C172 C173 1.382(9) . ?
C172 C174 1.412(9) . ?
C172 C171 1.44(2) . ?
C174 C177 1.383(9) . ?
C174 H17A 0.9300 . ?
C171 C170 1.595(19) . ?
C171 H17B 0.9700 . ?
C171 H17C 0.9700 . ?
C173 C175 1.384(9) . ?
C173 H17D 0.9300 . ?
C176 C177 1.384(9) . ?
C176 C175 1.414(9) . ?
C176 H176 0.9300 . ?
C177 H17G 0.9300 . ?
C170 H17E 0.9700 . ?
C170 H17F 0.9700 . ?
C175 H175 0.9300 . ?
C180 H18A 0.9300 . ?
C185 O19B 1.465(19) . ?
C185 O19A 1.572(17) . ?
O24W O24A 1.61(3) . ?
C184 C183 1.34(3) . ?
C183 N24 1.23(3) . ?
C181 N23 1.26(2) . ?
C181 C182 1.33(3) . ?

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
O1W Dy1 O9 113.86(19) . . ?
O1W Dy1 O13 112.29(19) . . ?
O9 Dy1 O13 133.83(19) . . ?
O1W Dy1 O11 79.34(19) . . ?
O9 Dy1 O11 64.07(18) . . ?
O13 Dy1 O11 125.10(18) . . ?
O1W Dy1 O12 80.22(19) . . ?
O9 Dy1 O12 125.57(18) . . ?
O13 Dy1 O12 63.80(18) . . ?
O11 Dy1 O12 159.57(19) . . ?
O1W Dy1 O10 142.71(19) . . ?
O9 Dy1 O10 65.41(19) . . ?
O13 Dy1 O10 78.66(18) . . ?
O11 Dy1 O10 124.86(19) . . ?
O12 Dy1 O10 73.10(19) . . ?
O1W Dy1 O16 139.74(19) . . ?
O9 Dy1 O16 79.64(19) . . ?
O13 Dy1 O16 64.5(2) . . ?
O11 Dy1 O16 73.18(18) . . ?
O12 Dy1 O16 124.16(19) . . ?
O10 Dy1 O16 77.53(19) . . ?
O1W Dy1 O15 70.88(18) . . ?
O9 Dy1 O15 124.64(17) . . ?
O13 Dy1 O15 70.74(17) . . ?
O11 Dy1 O15 63.09(17) . . ?
O12 Dy1 O15 109.75(17) . . ?
O10 Dy1 O15 142.83(17) . . ?
O16 Dy1 O15 70.62(19) . . ?
O1W Dy1 O14 71.98(18) . . ?
O9 Dy1 O14 71.86(18) . . ?
O13 Dy1 O14 124.90(18) . . ?
O11 Dy1 O14 109.87(17) . . ?
O12 Dy1 O14 63.18(17) . . ?
O10 Dy1 O14 72.89(18) . . ?
O16 Dy1 O14 145.30(19) . . ?
O15 Dy1 O14 142.86(17) . . ?
N1 Ni1 N20 91.2(3) 2_766 . ?
N1 Ni1 O11 103.5(3) 2_766 . ?
N20 Ni1 O11 92.1(2) . . ?
N1 Ni1 N19 92.3(3) 2_766 . ?
N20 Ni1 N19 94.5(3) . . ?
O11 Ni1 N19 162.7(3) . . ?
N1 Ni1 O9 112.6(3) 2_766 . ?
N20 Ni1 O9 155.3(3) . . ?
O11 Ni1 O9 76.6(2) . . ?
N19 Ni1 O9 91.0(3) . . ?
N6 Ni2 O12 104.8(3) . . ?
N6 Ni2 N18 94.1(3) . . ?
O12 Ni2 N18 91.4(3) . . ?
N6 Ni2 N17 90.0(3) . . ?
O12 Ni2 N17 163.0(3) . . ?
N18 Ni2 N17 96.0(3) . . ?
N6 Ni2 O13 112.9(3) . . ?
O12 Ni2 O13 76.7(2) . . ?
N18 Ni2 O13 152.4(3) . . ?
N17 Ni2 O13 89.9(3) . . ?
C6 Cr1 C1 90.5(3) . . ?
C6 Cr1 C5 87.8(3) . . ?
C1 Cr1 C5 177.0(3) . . ?
C6 Cr1 C2 174.9(4) . . ?
C1 Cr1 C2 89.5(3) . . ?
C5 Cr1 C2 92.4(4) . . ?
C6 Cr1 C3 90.9(3) . . ?
C1 Cr1 C3 85.7(3) . . ?
C5 Cr1 C3 91.8(3) . . ?
C2 Cr1 C3 94.2(4) . . ?
C6 Cr1 C4 87.5(3) . . ?
C1 Cr1 C4 91.6(3) . . ?
C5 Cr1 C4 90.8(3) . . ?
C2 Cr1 C4 87.3(4) . . ?
C3 Cr1 C4 176.9(3) . . ?
C112 O9 Ni1 127.3(5) . . ?
C112 O9 Dy1 124.6(5) . . ?
Ni1 O9 Dy1 108.1(2) . . ?
C137 O10 C115 116.7(7) . . ?
C137 O10 Dy1 115.9(5) . . ?
C115 O10 Dy1 127.3(5) . . ?
C46 O11 Ni1 124.8(5) . . ?
C46 O11 Dy1 124.0(5) . . ?
Ni1 O11 Dy1 107.4(2) . . ?
C42 O12 Ni2 127.8(5) . . ?
C42 O12 Dy1 124.2(5) . . ?
Ni2 O12 Dy1 107.0(2) . . ?
C92 O13 Ni2 128.2(6) . . ?
C92 O13 Dy1 122.4(5) . . ?
Ni2 O13 Dy1 107.6(2) . . ?
C88 O14 C60 116.0(6) . . ?
C88 O14 Dy1 117.6(4) . . ?
C60 O14 Dy1 126.2(5) . . ?
C73 O15 C129 116.1(6) . . ?
C73 O15 Dy1 117.5(4) . . ?
C129 O15 Dy1 126.2(4) . . ?
C41 O16 C145 116.9(7) . . ?
C41 O16 Dy1 115.4(5) . . ?
C145 O16 Dy1 127.2(5) . . ?
C1 N1 Ni1 163.8(7) . 2_766 ?
C6 N6 Ni2 164.6(6) . . ?
C180 N17 C94 117.2(8) . . ?
C180 N17 Ni2 124.1(6) . . ?
C94 N17 Ni2 117.6(6) . . ?
C101 N18 C155 114.9(8) . . ?
C101 N18 Ni2 125.6(6) . . ?
C155 N18 Ni2 119.2(6) . . ?
C82 N19 C63 115.1(8) . . ?
C82 N19 Ni1 125.7(7) . . ?
C63 N19 Ni1 118.8(5) . . ?
C105 N20 C130 115.9(7) . . ?
C105 N20 Ni1 125.1(6) . . ?
C130 N20 Ni1 118.8(5) . . ?
O17 N22 C117 119.1(7) . . ?
O17 N22 C143 121.2(7) . . ?
C117 N22 C143 119.7(8) . . ?
N1 C1 Cr1 177.3(7) . . ?
N2 C2 Cr1 175.7(10) . . ?
N3 C3 Cr1 175.4(8) . . ?
N4 C4 Cr1 177.6(9) . . ?
N5 C5 Cr1 177.3(8) . . ?
N6 C6 Cr1 172.5(7) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C122 C14 C15 114.8(18) . . ?
C122 C14 H14A 122.6 . . ?
C15 C14 H14A 122.6 . . ?
C14 C15 C166 127.3(16) . . ?
C14 C15 H15 116.3 . . ?
C166 C15 H15 116.3 . . ?
C167 C166 C15 114.7(15) . . ?
C167 C166 C165 122.4(13) . . ?
C15 C166 C165 122.5(12) . . ?
C166 C167 C168 120.8(17) . . ?
C166 C167 H167 119.6 . . ?
C168 C167 H167 119.6 . . ?
C122 C168 C167 121.4(19) . . ?
C122 C168 H168 119.3 . . ?
C167 C168 H168 119.3 . . ?
C14 C122 C168 121(2) . . ?
C14 C122 H122 119.7 . . ?
C168 C122 H122 119.7 . . ?
C146 C32 O3 123.7(7) . . ?
C146 C32 C67 121.2(8) . . ?
O3 C32 C67 115.1(7) . . ?
C143 C34 C149 121.7(9) . . ?
C143 C34 H34A 119.1 . . ?
C149 C34 H34A 119.1 . . ?
O6 C35 C91 125.5(8) . . ?
O6 C35 C75 117.5(7) . . ?
C91 C35 C75 117.0(7) . . ?
C87 C36 C108 121.3(8) . . ?
C87 C36 H36A 119.4 . . ?
C108 C36 H36A 119.4 . . ?
O16 C41 C131 124.1(9) . . ?
O16 C41 C92 113.9(7) . . ?
C131 C41 C92 122.0(9) . . ?
O12 C42 C88 118.0(7) . . ?
O12 C42 C135 123.8(7) . . ?
C88 C42 C135 118.1(7) . . ?
O11 C46 C77 125.7(7) . . ?
O11 C46 C73 116.9(7) . . ?
C77 C46 C73 117.4(7) . . ?
C96 C48 C75 119.2(8) . . ?
C96 C48 H48A 120.4 . . ?
C75 C48 H48A 120.4 . . ?
N16 C49 C91 127.6(8) . . ?
N16 C49 H49A 116.2 . . ?
C91 C49 H49A 116.2 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C140 C53 C65 122.4(8) . . ?
C140 C53 H53A 118.8 . . ?
C65 C53 H53A 118.8 . . ?
O2 C54 C118 119.3(7) . . ?
O2 C54 C95 122.4(7) . . ?
C118 C54 C95 118.4(7) . . ?
N15 C57 C138 116.5(8) . . ?
N15 C57 H57A 108.2 . . ?
C138 C57 H57A 108.2 . . ?
N15 C57 H57B 108.2 . . ?
C138 C57 H57B 108.2 . . ?
H57A C57 H57B 107.3 . . ?
N21 C58 C120 119.3(8) . . ?
N21 C58 H58A 120.4 . . ?
C120 C58 H58A 120.4 . . ?
O14 C60 H60A 109.5 . . ?
O14 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O14 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C134 C61 C135 122.0(9) . . ?
C134 C61 H61A 119.0 . . ?
C135 C61 H61A 119.0 . . ?
N19 C63 C126 113.8(7) . . ?
N19 C63 H63A 108.8 . . ?
C126 C63 H63A 108.8 . . ?
N19 C63 H63B 108.8 . . ?
C126 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
O5 C64 C121 124.7(7) . . ?
O5 C64 C93 118.1(7) . . ?
C121 C64 C93 117.1(8) . . ?
C53 C65 C67 118.5(8) . . ?
C53 C65 C97 119.0(8) . . ?
C67 C65 C97 122.5(8) . . ?
O1 C67 C65 123.8(7) . . ?
O1 C67 C32 117.1(7) . . ?
C65 C67 C32 119.0(7) . . ?
C84 C70 C95 122.4(8) . . ?
C84 C70 H70A 118.8 . . ?
C95 C70 H70A 118.8 . . ?
O15 C73 C98 125.0(7) . . ?
O15 C73 C46 113.5(6) . . ?
C98 C73 C46 121.5(8) . . ?
N16 C74 C138 114.2(7) . . ?
N16 C74 H74A 108.7 . . ?
C138 C74 H74A 108.7 . . ?
N16 C74 H74B 108.7 . . ?
C138 C74 H74B 108.7 . . ?
H74A C74 H74B 107.6 . . ?
C48 C75 O7 124.3(7) . . ?
C48 C75 C35 122.6(7) . . ?
O7 C75 C35 113.0(7) . . ?
C46 C77 C104 119.8(8) . . ?
C46 C77 C105 122.9(7) . . ?
C104 C77 C105 117.0(8) . . ?
O7 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O7 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N19 C82 C159 128.2(10) . . ?
N19 C82 H82A 115.9 . . ?
C159 C82 H82A 115.9 . . ?
C70 C84 C111 119.0(8) . . ?
C70 C84 H84A 120.5 . . ?
C111 C84 H84A 120.5 . . ?
N21 C87 C36 120.3(8) . . ?
N21 C87 H87A 119.9 . . ?
C36 C87 H87A 119.9 . . ?
O14 C88 C42 115.0(7) . . ?
O14 C88 C158 122.7(7) . . ?
C42 C88 C158 122.2(8) . . ?
C107 C91 C35 120.1(8) . . ?
C107 C91 C49 117.2(7) . . ?
C35 C91 C49 122.5(8) . . ?
O13 C92 C150 124.4(9) . . ?
O13 C92 C41 118.2(8) . . ?
C150 C92 C41 117.3(8) . . ?
C147 C93 O8 124.5(7) . . ?
C147 C93 C64 122.5(8) . . ?
O8 C93 C64 113.0(7) . . ?
N17 C94 C128 114.0(7) . . ?
N17 C94 H94A 108.8 . . ?
C128 C94 H94A 108.8 . . ?
N17 C94 H94B 108.8 . . ?
C128 C94 H94B 108.8 . . ?
H94A C94 H94B 107.6 . . ?
C54 C95 C70 118.0(8) . . ?
C54 C95 C100 125.2(8) . . ?
C70 C95 C100 116.8(7) . . ?
C48 C96 C107 119.1(8) . . ?
C48 C96 H96A 120.4 . . ?
C107 C96 H96A 120.4 . . ?
N14 C97 C65 128.8(8) . . ?
N14 C97 H97A 115.6 . . ?
C65 C97 H97A 115.6 . . ?
C73 C98 C114 120.3(8) . . ?
C73 C98 H98A 119.9 . . ?
C114 C98 H98A 119.9 . . ?
O8 C99 H99A 109.5 . . ?
O8 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O8 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N13 C100 C95 127.0(8) . . ?
N13 C100 H10A 116.5 . . ?
C95 C100 H10A 116.5 . . ?
N18 C101 C135 127.2(9) . . ?
N18 C101 H10B 116.4 . . ?
C135 C101 H10B 116.4 . . ?
N13 C102 C132 114.6(7) . . ?
N13 C102 H10C 108.6 . . ?
C132 C102 H10C 108.6 . . ?
N13 C102 H10D 108.6 . . ?
C132 C102 H10D 108.6 . . ?
H10C C102 H10D 107.6 . . ?
C114 C104 C77 121.3(8) . . ?
C114 C104 H10E 119.3 . . ?
C77 C104 H10E 119.3 . . ?
N20 C105 C77 126.9(8) . . ?
N20 C105 H10F 116.5 . . ?
C77 C105 H10F 116.5 . . ?
C91 C107 C96 122.0(8) . . ?
C91 C107 H10G 119.0 . . ?
C96 C107 H10G 119.0 . . ?
C120 C108 C36 116.5(8) . . ?
C120 C108 C169 124.5(8) . . ?
C36 C108 C169 118.8(8) . . ?
C118 C111 C84 119.6(8) . . ?
C118 C111 H11A 120.2 . . ?
C84 C111 H11A 120.2 . . ?
O9 C112 C137 118.0(8) . . ?
O9 C112 C159 124.4(8) . . ?
C137 C112 C159 117.5(8) . . ?
N15 C113 C121 128.6(8) . . ?
N15 C113 H11B 115.7 . . ?
C121 C113 H11B 115.7 . . ?
C104 C114 C98 119.7(8) . . ?
C104 C114 H11C 120.1 . . ?
C98 C114 H11C 120.1 . . ?
O10 C115 H11D 109.5 . . ?
O10 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
O10 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N22 C117 C125 119.7(9) . . ?
N22 C117 H11G 120.2 . . ?
C125 C117 H11G 120.2 . . ?
C111 C118 O4 125.3(7) . . ?
C111 C118 C54 122.5(7) . . ?
O4 C118 C54 112.2(7) . . ?
C132 C119 H11H 109.5 . . ?
C132 C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
C132 C119 H11J 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
O2W Dy2 O5 114.31(19) . . ?
O2W Dy2 O1 112.9(2) . . ?
O5 Dy2 O1 132.76(18) . . ?
O2W Dy2 O6 79.00(18) . . ?
O5 Dy2 O6 64.17(19) . . ?
O1 Dy2 O6 125.82(18) . . ?
O2W Dy2 O2 79.92(18) . . ?
O5 Dy2 O2 125.81(19) . . ?
O1 Dy2 O2 63.79(18) . . ?
O6 Dy2 O2 158.92(18) . . ?
O2W Dy2 O8 140.85(18) . . ?
O5 Dy2 O8 64.38(17) . . ?
O1 Dy2 O8 79.57(18) . . ?
O6 Dy2 O8 125.11(18) . . ?
O2 Dy2 O8 72.88(18) . . ?
O2W Dy2 O3 139.70(19) . . ?
O5 Dy2 O3 78.49(18) . . ?
O1 Dy2 O3 65.19(17) . . ?
O6 Dy2 O3 72.94(17) . . ?
O2 Dy2 O3 125.12(17) . . ?
O8 Dy2 O3 79.45(18) . . ?
O2W Dy2 O7 70.11(18) . . ?
O5 Dy2 O7 124.99(17) . . ?
O1 Dy2 O7 71.69(18) . . ?
O6 Dy2 O7 63.37(18) . . ?
O2 Dy2 O7 109.14(18) . . ?
O8 Dy2 O7 145.59(17) . . ?
O3 Dy2 O7 71.64(18) . . ?
O2W Dy2 O4 71.20(18) . . ?
O5 Dy2 O4 72.47(17) . . ?
O1 Dy2 O4 124.95(17) . . ?
O6 Dy2 O4 109.09(17) . . ?
O2 Dy2 O4 63.31(17) . . ?
O8 Dy2 O4 71.60(17) . . ?
O3 Dy2 O4 145.56(18) . . ?
O7 Dy2 O4 141.31(17) . . ?
N16 Ni3 N10 91.0(3) . . ?
N16 Ni3 O5 154.0(2) . . ?
N10 Ni3 O5 114.1(3) . . ?
N16 Ni3 O6 91.8(3) . . ?
N10 Ni3 O6 103.0(3) . . ?
O5 Ni3 O6 76.6(2) . . ?
N16 Ni3 N15 95.9(3) . . ?
N10 Ni3 N15 91.5(3) . . ?
O5 Ni3 N15 90.4(3) . . ?
O6 Ni3 N15 163.5(2) . . ?
N12 Ni4 O1 113.0(3) 2_755 . ?
N12 Ni4 O2 103.7(3) 2_755 . ?
O1 Ni4 O2 76.9(2) . . ?
N12 Ni4 N13 93.5(3) 2_755 . ?
O1 Ni4 N13 152.6(3) . . ?
O2 Ni4 N13 90.8(2) . . ?
N12 Ni4 N14 90.4(3) 2_755 . ?
O1 Ni4 N14 89.8(3) . . ?
O2 Ni4 N14 163.4(3) . . ?
N13 Ni4 N14 97.0(3) . . ?
C10 Cr2 C12 90.2(3) . . ?
C10 Cr2 C9 90.4(3) . . ?
C12 Cr2 C9 176.1(3) . . ?
C10 Cr2 C7 177.1(3) . . ?
C12 Cr2 C7 87.9(3) . . ?
C9 Cr2 C7 91.7(3) . . ?
C10 Cr2 C11 85.2(3) . . ?
C12 Cr2 C11 90.7(3) . . ?
C9 Cr2 C11 93.3(4) . . ?
C7 Cr2 C11 92.7(3) . . ?
C10 Cr2 C8 90.8(3) . . ?
C12 Cr2 C8 89.7(3) . . ?
C9 Cr2 C8 86.4(4) . . ?
C7 Cr2 C8 91.4(3) . . ?
C11 Cr2 C8 176.0(3) . . ?
C67 O1 Ni4 128.3(5) . . ?
C67 O1 Dy2 122.3(5) . . ?
Ni4 O1 Dy2 108.3(2) . . ?
C54 O2 Ni4 127.7(5) . . ?
C54 O2 Dy2 122.6(4) . . ?
Ni4 O2 Dy2 107.0(2) . . ?
C32 O3 C13 116.1(6) . . ?
C32 O3 Dy2 115.4(4) . . ?
C13 O3 Dy2 127.9(4) . . ?
C118 O4 C52 114.9(6) . . ?
C118 O4 Dy2 118.7(4) . . ?
C52 O4 Dy2 126.3(4) . . ?
C64 O5 Ni3 127.7(5) . . ?
C64 O5 Dy2 123.3(5) . . ?
Ni3 O5 Dy2 108.1(2) . . ?
C35 O6 Ni3 125.1(5) . . ?
C35 O6 Dy2 123.4(5) . . ?
Ni3 O6 Dy2 107.4(2) . . ?
C75 O7 C79 115.7(6) . . ?
C75 O7 Dy2 117.6(4) . . ?
C79 O7 Dy2 126.7(4) . . ?
C93 O8 C99 115.3(6) . . ?
C93 O8 Dy2 117.6(4) . . ?
C99 O8 Dy2 126.9(4) . . ?
C10 N10 Ni3 161.6(6) . . ?
C12 N12 Ni4 162.9(6) . 2_755 ?
C100 N13 C102 116.2(7) . . ?
C100 N13 Ni4 125.9(6) . . ?
C102 N13 Ni4 117.8(5) . . ?
C97 N14 C123 115.4(8) . . ?
C97 N14 Ni4 126.2(6) . . ?
C123 N14 Ni4 117.7(6) . . ?
C113 N15 C57 117.6(8) . . ?
C113 N15 Ni3 124.6(6) . . ?
C57 N15 Ni3 117.1(6) . . ?
C49 N16 C74 116.3(7) . . ?
C49 N16 Ni3 125.2(6) . . ?
C74 N16 Ni3 118.2(6) . . ?
C58 N21 C87 121.5(7) . . ?
C58 N21 O18 118.6(6) . . ?
C87 N21 O18 119.9(6) . . ?
N7 C7 Cr2 176.5(8) . . ?
N8 C8 Cr2 178.1(8) . . ?
N9 C9 Cr2 174.1(9) . . ?
N10 C10 Cr2 177.6(7) . . ?
N11 C11 Cr2 173.0(7) . . ?
N12 C12 Cr2 175.4(6) . . ?
C108 C120 C58 121.2(8) . . ?
C108 C120 H12A 119.4 . . ?
C58 C120 H12A 119.4 . . ?
C64 C121 C152 119.2(8) . . ?
C64 C121 C113 123.6(8) . . ?
C152 C121 C113 117.2(8) . . ?
N14 C123 C132 114.6(7) . . ?
N14 C123 H12B 108.6 . . ?
C132 C123 H12B 108.6 . . ?
N14 C123 H12C 108.6 . . ?
C132 C123 H12C 108.6 . . ?
H12B C123 H12C 107.6 . . ?
C117 C125 C149 121.1(8) . . ?
C117 C125 H12D 119.5 . . ?
C149 C125 H12D 119.5 . . ?
C130 C126 C63 113.9(8) . . ?
C130 C126 C136 107.0(8) . . ?
C63 C126 C136 105.9(7) . . ?
C130 C126 C141 110.6(8) . . ?
C63 C126 C141 111.2(8) . . ?
C136 C126 C141 108.0(8) . . ?
C128 C127 H12E 109.5 . . ?
C128 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C128 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C157 C128 C155 111.4(8) . . ?
C157 C128 C94 113.2(9) . . ?
C155 C128 C94 110.2(7) . . ?
C157 C128 C127 109.1(8) . . ?
C155 C128 C127 105.4(9) . . ?
C94 C128 C127 107.2(7) . . ?
O15 C129 H12H 109.5 . . ?
O15 C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
O15 C129 H12J 109.5 . . ?
H12H C129 H12J 109.5 . . ?
H12I C129 H12J 109.5 . . ?
C126 C130 N20 114.4(7) . . ?
C126 C130 H13D 108.7 . . ?
N20 C130 H13D 108.7 . . ?
C126 C130 H13E 108.7 . . ?
N20 C130 H13E 108.7 . . ?
H13D C130 H13E 107.6 . . ?
C41 C131 C156 119.2(10) . . ?
C41 C131 H13F 120.4 . . ?
C156 C131 H13F 120.4 . . ?
C151 C132 C119 110.8(7) . . ?
C151 C132 C123 111.2(8) . . ?
C119 C132 C123 106.9(7) . . ?
C151 C132 C102 111.4(7) . . ?
C119 C132 C102 105.0(7) . . ?
C123 C132 C102 111.3(7) . . ?
C61 C134 C158 120.6(8) . . ?
C61 C134 H13G 119.7 . . ?
C158 C134 H13G 119.7 . . ?
C61 C135 C42 119.2(8) . . ?
C61 C135 C101 116.8(8) . . ?
C42 C135 C101 123.9(8) . . ?
C126 C136 H13H 109.5 . . ?
C126 C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C126 C136 H13J 109.5 . . ?
H13H C136 H13J 109.5 . . ?
H13I C136 H13J 109.5 . . ?
C161 C137 O10 123.0(9) . . ?
C161 C137 C112 121.4(10) . . ?
O10 C137 C112 115.6(8) . . ?
C57 C138 C74 110.5(7) . . ?
C57 C138 C154 110.6(8) . . ?
C74 C138 C154 111.9(8) . . ?
C57 C138 C139 106.0(8) . . ?
C74 C138 C139 107.6(8) . . ?
C154 C138 C139 110.1(8) . . ?
C138 C139 H13K 109.5 . . ?
C138 C139 H13L 109.5 . . ?
H13K C139 H13L 109.5 . . ?
C138 C139 H13M 109.5 . . ?
H13K C139 H13M 109.5 . . ?
H13L C139 H13M 109.5 . . ?
C53 C140 C146 120.1(8) . . ?
C53 C140 H14B 120.0 . . ?
C146 C140 H14B 120.0 . . ?
C126 C141 H14C 109.5 . . ?
C126 C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
C126 C141 H14E 109.5 . . ?
H14C C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C156 C142 C150 121.1(10) . . ?
C156 C142 H14F 119.4 . . ?
C150 C142 H14F 119.4 . . ?
C34 C143 N22 121.7(8) . . ?
C34 C143 H14G 119.1 . . ?
N22 C143 H14G 119.1 . . ?
O16 C145 H14H 109.5 . . ?
O16 C145 H14I 109.5 . . ?
H14H C145 H14I 109.5 . . ?
O16 C145 H14J 109.5 . . ?
H14H C145 H14J 109.5 . . ?
H14I C145 H14J 109.5 . . ?
C32 C146 C140 118.6(8) . . ?
C32 C146 H14K 120.7 . . ?
C140 C146 H14K 120.7 . . ?
C93 C147 C153 119.5(8) . . ?
C93 C147 H14L 120.3 . . ?
C153 C147 H14L 120.3 . . ?
C34 C149 C125 116.0(8) . . ?
C34 C149 C163 124.3(10) . . ?
C125 C149 C163 119.5(9) . . ?
C92 C150 C142 120.0(9) . . ?
C92 C150 C180 123.4(9) . . ?
C142 C150 C180 116.5(9) . . ?
N18 C155 C128 113.6(8) . . ?
N18 C155 H15C 108.8 . . ?
C128 C155 H15C 108.8 . . ?
N18 C155 H15D 108.8 . . ?
C128 C155 H15D 108.8 . . ?
H15C C155 H15D 107.7 . . ?
C132 C151 H15E 109.5 . . ?
C132 C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C132 C151 H15G 109.5 . . ?
H15E C151 H15G 109.5 . . ?
H15F C151 H15G 109.5 . . ?
C134 C158 C88 117.8(8) . . ?
C134 C158 H15H 121.1 . . ?
C88 C158 H15H 121.1 . . ?
C128 C157 H15I 109.5 . . ?
C128 C157 H15J 109.5 . . ?
H15I C157 H15J 109.5 . . ?
C128 C157 H15K 109.5 . . ?
H15I C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
C153 C152 C121 122.6(9) . . ?
C153 C152 H15L 118.7 . . ?
C121 C152 H15L 118.7 . . ?
C152 C153 C147 118.8(9) . . ?
C152 C153 H15M 120.6 . . ?
C147 C153 H15M 120.6 . . ?
C138 C154 H15N 109.5 . . ?
C138 C154 H15O 109.5 . . ?
H15N C154 H15O 109.5 . . ?
C138 C154 H15P 109.5 . . ?
H15N C154 H15P 109.5 . . ?
H15O C154 H15P 109.5 . . ?
C163 C164 C165 111.5(10) . . ?
C163 C164 H16A 109.3 . . ?
C165 C164 H16A 109.3 . . ?
C163 C164 H16B 109.3 . . ?
C165 C164 H16B 109.3 . . ?
H16A C164 H16B 108.0 . . ?
C164 C163 C149 117.7(10) . . ?
C164 C163 H16C 107.9 . . ?
C149 C163 H16C 107.9 . . ?
C164 C163 H16M 107.9 . . ?
C149 C163 H16M 107.9 . . ?
H16C C163 H16M 107.2 . . ?
C142 C156 C131 120.1(9) . . ?
C142 C156 H15Q 119.9 . . ?
C131 C156 H15Q 119.9 . . ?
C160 C159 C112 121.6(10) . . ?
C160 C159 C82 115.5(11) . . ?
C112 C159 C82 122.9(8) . . ?
C159 C160 C162 120.0(14) . . ?
C159 C160 H16D 120.0 . . ?
C162 C160 H16D 120.0 . . ?
C162 C161 C137 119.2(12) . . ?
C162 C161 H16E 120.4 . . ?
C137 C161 H16E 120.4 . . ?
C166 C165 C164 112.2(11) . . ?
C166 C165 H16F 109.2 . . ?
C164 C165 H16F 109.2 . . ?
C166 C165 H16G 109.2 . . ?
C164 C165 H16G 109.2 . . ?
H16F C165 H16G 107.9 . . ?
C161 C162 C160 120.2(14) . . ?
C161 C162 H16H 119.9 . . ?
C160 C162 H16H 119.9 . . ?
C170 C169 C108 114.2(10) . . ?
C170 C169 H16K 108.7 . . ?
C108 C169 H16K 108.7 . . ?
C170 C169 H16L 108.7 . . ?
C108 C169 H16L 108.7 . . ?
H16K C169 H16L 107.6 . . ?
C173 C172 C174 111.9(15) . . ?
C173 C172 C171 120.1(16) . . ?
C174 C172 C171 127.8(16) . . ?
C177 C174 C172 123.6(18) . . ?
C177 C174 H17A 118.2 . . ?
C172 C174 H17A 118.2 . . ?
C172 C171 C170 112.3(13) . . ?
C172 C171 H17B 109.1 . . ?
C170 C171 H17B 109.1 . . ?
C172 C171 H17C 109.2 . . ?
C170 C171 H17C 109.2 . . ?
H17B C171 H17C 107.9 . . ?
C172 C173 C175 127.0(15) . . ?
C172 C173 H17D 116.5 . . ?
C175 C173 H17D 116.5 . . ?
C177 C176 C175 116.3(19) . . ?
C177 C176 H176 121.9 . . ?
C175 C176 H176 121.9 . . ?
C174 C177 C176 122(2) . . ?
C174 C177 H17G 118.9 . . ?
C176 C177 H17G 118.9 . . ?
C169 C170 C171 107.6(13) . . ?
C169 C170 H17E 110.2 . . ?
C171 C170 H17E 110.2 . . ?
C169 C170 H17F 110.2 . . ?
C171 C170 H17F 110.2 . . ?
H17E C170 H17F 108.5 . . ?
C173 C175 C176 118.9(17) . . ?
C173 C175 H175 120.5 . . ?
C176 C175 H175 120.5 . . ?
N17 C180 C150 128.9(8) . . ?
N17 C180 H18A 115.5 . . ?
C150 C180 H18A 115.5 . . ?
O19B C185 O19A 128(2) . . ?
N24 C183 C184 174(2) . . ?
N23 C181 C182 170(2) . . ?

_refine_diff_density_max         2.774
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.170

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1518521'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2016-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C96 H96 Co2 Dy2 N20 Ni4 O18, 2(C3 H7 N O), 8(O), 2(C2 H3 N), 4(C2 N)'
_chemical_formula_sum            'C114 H148 Co2 Dy2 N28 Ni4 O28'
_chemical_formula_weight         3036.30
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.883(3)
_cell_length_b                   22.825(5)
_cell_length_c                   18.842(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.17(3)
_cell_angle_gamma                90
_cell_volume                     7040(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27953
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.0655
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8429
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81133
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.462
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19955
_reflns_number_total             23188
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.753
_refine_diff_density_min         -3.355
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         23188
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0802P)²+17.7491P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          
;
 ?
;
_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
2. Restrained distances
 C55-C54 = C55-C54A
 1.5 with sigma of 0.01
 C54-N13 = C54A-N13A
 1.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N13A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C52A)=Sof(N12A)=1-FVAR(1)
 Sof(C52)=Sof(N12)=FVAR(1)
 Sof(C54A)=Sof(N13A)=1-FVAR(2)
 Sof(C54)=Sof(N13)=FVAR(2)
 Fixed Sof: N14(0.5) C56(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) C58(0.5)
 H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) N15(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
5.b Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C57(H57A,H57B,H57C)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C51(H51)
5.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.99444(2) 0.49712(2) 0.28637(2) 0.02399(6) Uani 1 1 d . . . . .
Ni1 Ni 0.78561(4) 0.54030(3) 0.24019(3) 0.02904(12) Uani 1 1 d . . . . .
Ni2 Ni 1.20543(3) 0.45916(2) 0.33012(3) 0.02696(12) Uani 1 1 d . . . . .
Co1 Co 0.71230(4) 0.65606(2) 0.43864(3) 0.02694(12) Uani 1 1 d . . . . .
C1 C 0.7464(3) 0.60424(19) 0.3737(2) 0.0293(8) Uani 1 1 d . . . . .
C2 C 0.8194(3) 0.68867(18) 0.4629(2) 0.0289(8) Uani 1 1 d . . . . .
C3 C 0.7476(3) 0.60396(19) 0.5184(2) 0.0282(8) Uani 1 1 d . . . . .
C4 C 0.6051(3) 0.6236(2) 0.4115(3) 0.0373(10) Uani 1 1 d . . . . .
C5 C 0.6792(3) 0.7094(2) 0.5038(3) 0.0340(9) Uani 1 1 d . . . . .
C6 C 0.6807(3) 0.7119(2) 0.3618(3) 0.0351(9) Uani 1 1 d . . . . .
C7 C 1.1538(3) 0.58380(19) 0.3439(2) 0.0289(8) Uani 1 1 d . . . . .
C8 C 1.0796(3) 0.39154(18) 0.2158(3) 0.0291(8) Uani 1 1 d . . . . .
C9 C 1.0016(3) 0.38931(19) 0.1670(3) 0.0293(8) Uani 1 1 d . . . . .
C10 C 0.9796(3) 0.3446(2) 0.1162(3) 0.0360(10) Uani 1 1 d . . . . .
H10 H 0.9265 0.3441 0.0843 0.043 Uiso 1 1 calc R . . . .
C11 C 0.9123(3) 0.60293(18) 0.1775(2) 0.0299(9) Uani 1 1 d . . . . .
C12 C 1.0914(3) 0.62547(19) 0.3422(3) 0.0304(9) Uani 1 1 d . . . . .
C13 C 1.0147(3) 0.6488(2) 0.1234(3) 0.0371(10) Uani 1 1 d . . . . .
H13 H 1.0672 0.6480 0.1133 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9612(4) 0.6952(2) 0.0987(3) 0.0430(12) Uani 1 1 d . . . . .
H14 H 0.9777 0.7268 0.0728 0.052 Uiso 1 1 calc R . . . .
C15 C 0.8851(4) 0.6953(2) 0.1117(3) 0.0423(12) Uani 1 1 d . . . . .
H15 H 0.8491 0.7269 0.0940 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8584(3) 0.6494(2) 0.1509(3) 0.0354(10) Uani 1 1 d . . . . .
C17 C 0.7730(3) 0.6507(2) 0.1541(3) 0.0398(11) Uani 1 1 d . . . . .
H17 H 0.7423 0.6841 0.1338 0.048 Uiso 1 1 calc R . . . .
C18 C 0.8911(3) 0.3719(2) 0.3053(3) 0.0318(9) Uani 1 1 d . . . . .
C19 C 0.8717(3) 0.3126(2) 0.3077(3) 0.0399(11) Uani 1 1 d . . . . .
H19 H 0.9136 0.2844 0.3240 0.048 Uiso 1 1 calc R . . . .
C20 C 0.8308(3) 0.4147(2) 0.2803(2) 0.0305(8) Uani 1 1 d . . . . .
C21 C 1.0300(4) 0.3582(2) 0.3747(4) 0.0475(13) Uani 1 1 d . . . . .
H21A H 1.0057 0.3203 0.3818 0.071 Uiso 1 1 calc R . . . .
H21B H 1.0484 0.3780 0.4220 0.071 Uiso 1 1 calc R . . . .
H21C H 1.0767 0.3519 0.3533 0.071 Uiso 1 1 calc R . . . .
C22 C 0.9561(4) 0.6352(3) 0.3600(4) 0.0494(14) Uani 1 1 d . . . . .
H22A H 0.9797 0.6737 0.3756 0.074 Uiso 1 1 calc R . . . .
H22B H 0.9421 0.6154 0.4015 0.074 Uiso 1 1 calc R . . . .
H22C H 0.9067 0.6401 0.3204 0.074 Uiso 1 1 calc R . . . .
C23 C 0.9901(3) 0.6039(2) 0.1628(2) 0.0310(9) Uani 1 1 d . . . . .
C24 C 0.6476(3) 0.6227(3) 0.1749(4) 0.0480(13) Uani 1 1 d . . . . .
H24A H 0.6305 0.6565 0.1416 0.058 Uiso 1 1 calc R . . . .
H24B H 0.6396 0.6337 0.2235 0.058 Uiso 1 1 calc R . . . .
C25 C 0.5929(3) 0.5701(3) 0.1455(3) 0.0527(15) Uani 1 1 d . . . . .
C26 C 0.6020(3) 0.5215(3) 0.2046(3) 0.0464(12) Uani 1 1 d . . . . .
H26A H 0.5928 0.5391 0.2499 0.056 Uiso 1 1 calc R . . . .
H26B H 0.5589 0.4917 0.1874 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6102(5) 0.5449(4) 0.0748(4) 0.067(2) Uani 1 1 d . . . . .
H27A H 0.6673 0.5322 0.0846 0.100 Uiso 1 1 calc R . . . .
H27B H 0.6001 0.5752 0.0367 0.100 Uiso 1 1 calc R . . . .
H27C H 0.5743 0.5114 0.0581 0.100 Uiso 1 1 calc R . . . .
C28 C 0.6801(3) 0.4359(2) 0.2316(3) 0.0365(10) Uani 1 1 d . . . . .
H28 H 0.6274 0.4185 0.2206 0.044 Uiso 1 1 calc R . . . .
C29 C 0.7481(3) 0.3965(2) 0.2567(3) 0.0349(9) Uani 1 1 d . . . . .
C30 C 0.7289(4) 0.3362(2) 0.2605(3) 0.0448(12) Uani 1 1 d . . . . .
H30 H 0.6736 0.3238 0.2455 0.054 Uiso 1 1 calc R . . . .
C31 C 0.7899(4) 0.2950(2) 0.2860(3) 0.0467(13) Uani 1 1 d . . . . .
H31 H 0.7760 0.2549 0.2887 0.056 Uiso 1 1 calc R . . . .
C32 C 0.8791(4) 0.4436(3) 0.1153(3) 0.0562(17) Uani 1 1 d . . . . .
H32A H 0.8945 0.4449 0.0684 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.8521 0.4803 0.1225 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.8416 0.4107 0.1150 0.084 Uiso 1 1 calc GR . . . .
C33 C 1.0354(3) 0.3005(2) 0.1119(3) 0.0372(10) Uani 1 1 d . . . . .
H33 H 1.0204 0.2697 0.0774 0.045 Uiso 1 1 calc R . . . .
C34 C 1.1129(3) 0.3023(2) 0.1585(3) 0.0389(11) Uani 1 1 d . . . . .
H34 H 1.1510 0.2723 0.1555 0.047 Uiso 1 1 calc R . . . .
C35 C 1.1365(3) 0.34786(19) 0.2104(3) 0.0326(9) Uani 1 1 d . . . . .
C36 C 1.2222(3) 0.3492(2) 0.2501(3) 0.0373(10) Uani 1 1 d . . . . .
H36 H 1.2544 0.3164 0.2436 0.045 Uiso 1 1 calc R . . . .
C37 C 1.3042(3) 0.5670(2) 0.3573(3) 0.0374(10) Uani 1 1 d . . . . .
H37 H 1.3557 0.5860 0.3660 0.045 Uiso 1 1 calc R . . . .
C38 C 1.2335(3) 0.6048(2) 0.3508(3) 0.0352(10) Uani 1 1 d . . . . .
C39 C 1.2481(4) 0.6660(2) 0.3552(3) 0.0451(13) Uani 1 1 d . . . . .
H39 H 1.3020 0.6802 0.3598 0.054 Uiso 1 1 calc R . . . .
C40 C 1.1059(4) 0.6850(2) 0.3458(3) 0.0415(12) Uani 1 1 d . . . . .
H40 H 1.0623 0.7118 0.3434 0.050 Uiso 1 1 calc R . . . .
C41 C 1.1102(4) 0.5470(3) 0.1632(4) 0.0493(14) Uani 1 1 d . . . . .
H41A H 1.0955 0.5476 0.1095 0.074 Uiso 1 1 calc GR . . . .
H41B H 1.1351 0.5092 0.1804 0.074 Uiso 1 1 calc GR . . . .
H41C H 1.1491 0.5785 0.1816 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.5031(4) 0.5913(4) 0.1300(5) 0.075(2) Uani 1 1 d . . . . .
H42A H 0.4664 0.5586 0.1110 0.112 Uiso 1 1 calc R . . . .
H42B H 0.4945 0.6229 0.0938 0.112 Uiso 1 1 calc R . . . .
H42C H 0.4917 0.6057 0.1755 0.112 Uiso 1 1 calc R . . . .
C43 C 1.3477(3) 0.3811(2) 0.3224(3) 0.0412(11) Uani 1 1 d . . . . .
H43A H 1.3659 0.3482 0.2961 0.049 Uiso 1 1 calc R . . . .
H43B H 1.3583 0.3702 0.3748 0.049 Uiso 1 1 calc R . . . .
C44 C 1.3869(3) 0.4832(3) 0.3692(4) 0.0462(13) Uani 1 1 d . . . . .
H44A H 1.3981 0.4658 0.4189 0.055 Uiso 1 1 calc R . . . .
H44B H 1.4280 0.5142 0.3700 0.055 Uiso 1 1 calc R . . . .
C45 C 1.3977(3) 0.4356(3) 0.3151(4) 0.0438(12) Uani 1 1 d . . . . .
C46 C 1.3770(4) 0.4592(3) 0.2370(4) 0.0631(19) Uani 1 1 d . . . . .
H46A H 1.3195 0.4710 0.2230 0.095 Uiso 1 1 calc R . . . .
H46B H 1.3867 0.4285 0.2036 0.095 Uiso 1 1 calc R . . . .
H46C H 1.4116 0.4931 0.2341 0.095 Uiso 1 1 calc R . . . .
C47 C 1.4883(4) 0.4174(3) 0.3365(5) 0.064(2) Uani 1 1 d . . . . .
H47A H 1.4980 0.3872 0.3026 0.095 Uiso 1 1 calc R . . . .
H47B H 1.5018 0.4018 0.3865 0.095 Uiso 1 1 calc R . . . .
H47C H 1.5226 0.4516 0.3340 0.095 Uiso 1 1 calc R . . . .
C48 C 1.1855(4) 0.7053(2) 0.3529(4) 0.0501(14) Uani 1 1 d . . . . .
H48 H 1.1965 0.7462 0.3563 0.060 Uiso 1 1 calc R . . . .
C49 C 0.7743(6) 0.1373(4) -0.0372(4) 0.075(2) Uani 1 1 d . . . . .
H49A H 0.8319 0.1492 -0.0236 0.113 Uiso 1 1 calc R . . . .
H49B H 0.7470 0.1511 -0.0001 0.113 Uiso 1 1 calc R . . . .
H49C H 0.7476 0.1544 -0.0848 0.113 Uiso 1 1 calc R . . . .
C50 C 0.6887(5) 0.0490(5) -0.0612(5) 0.082(3) Uani 1 1 d . . . . .
H50A H 0.6947 0.0063 -0.0621 0.123 Uiso 1 1 calc R . . . .
H50B H 0.6589 0.0627 -0.1097 0.123 Uiso 1 1 calc R . . . .
H50C H 0.6585 0.0597 -0.0249 0.123 Uiso 1 1 calc R . . . .
C51 C 0.8345(4) 0.0417(3) -0.0305(4) 0.0504(14) Uani 1 1 d . . . . .
H51 H 0.8277 0.0004 -0.0336 0.060 Uiso 1 1 calc R . . . .
N1 N 0.7681(3) 0.57465(18) 0.3326(2) 0.0331(8) Uani 1 1 d . . . . .
N2 N 0.8856(3) 0.70572(17) 0.4778(2) 0.0333(8) Uani 1 1 d . . . . .
N3 N 0.7725(2) 0.57521(17) 0.5693(2) 0.0322(8) Uani 1 1 d . . . . .
N4 N 0.5390(3) 0.6059(2) 0.3925(4) 0.0600(15) Uani 1 1 d . . . . .
N5 N 0.6597(3) 0.7416(2) 0.5437(3) 0.0493(12) Uani 1 1 d . . . . .
N6 N 0.6607(3) 0.7457(2) 0.3150(3) 0.0517(12) Uani 1 1 d . . . . .
N7 N 1.2591(2) 0.38978(17) 0.2932(2) 0.0326(8) Uani 1 1 d . . . . .
N8 N 1.3050(3) 0.51027(18) 0.3526(3) 0.0343(8) Uani 1 1 d . . . . .
N9 N 0.6822(3) 0.4917(2) 0.2224(3) 0.0376(9) Uani 1 1 d . . . . .
N10 N 0.7349(3) 0.61114(19) 0.1817(2) 0.0370(9) Uani 1 1 d . . . . .
N11 N 0.7693(3) 0.0762(3) -0.0419(3) 0.0657(18) Uani 1 1 d . . . . .
O1 O 1.09591(19) 0.43563(13) 0.26424(18) 0.0295(6) Uani 1 1 d . . . . .
O2 O 1.1321(2) 0.52717(13) 0.33744(18) 0.0295(6) Uani 1 1 d . . . . .
O3 O 1.0145(2) 0.60053(14) 0.33450(19) 0.0334(7) Uani 1 1 d . . . . .
O4 O 0.9509(2) 0.43587(14) 0.17357(18) 0.0333(7) Uani 1 1 d . . . . .
O5 O 0.8934(2) 0.55825(13) 0.21681(17) 0.0296(6) Uani 1 1 d . . . . .
O6 O 0.85528(19) 0.46991(13) 0.27907(18) 0.0297(6) Uani 1 1 d . . . . .
O7 O 0.9699(2) 0.39395(14) 0.3260(2) 0.0340(7) Uani 1 1 d . . . . .
O8 O 1.0377(2) 0.55533(14) 0.18960(19) 0.0332(7) Uani 1 1 d . . . . .
O9 O 0.9078(3) 0.0639(2) -0.0151(2) 0.0500(10) Uani 1 1 d . . . . .
O1W O 0.9977(3) 0.49656(16) 0.4098(2) 0.0417(9) Uani 1 1 d . . . . .
O2W O 0.5806(4) 0.3275(3) -0.2783(4) 0.093(2) Uani 1 1 d . . . . .
O3W O 0.5032(3) 0.7573(3) 0.0794(3) 0.0787(16) Uani 1 1 d . . . . .
O4W O 0.5022(3) 0.2351(3) -0.2250(3) 0.0812(17) Uani 1 1 d . . . . .
O5W O 0.4300(4) 0.8481(3) -0.0133(4) 0.098(2) Uani 1 1 d . . . . .
N14 N 1.1757(9) 0.6942(8) 0.0357(8) 0.090(5) Uani 0.5 1 d . . P . .
C56 C 1.2392(9) 0.7040(7) 0.0436(10) 0.072(4) Uani 0.5 1 d . . P . .
C57 C 1.3179(10) 0.7196(9) 0.0518(13) 0.096(7) Uani 0.5 1 d . . P . .
H57A H 1.3529 0.6850 0.0651 0.144 Uiso 0.5 1 calc R . P . .
H57B H 1.3329 0.7491 0.0904 0.144 Uiso 0.5 1 calc R . P . .
H57C H 1.3252 0.7358 0.0056 0.144 Uiso 0.5 1 calc R . P . .
C58 C 1.2889(16) 0.5493(16) 0.0502(14) 0.153(14) Uani 0.5 1 d . . P . .
H58A H 1.3267 0.5160 0.0600 0.230 Uiso 0.5 1 calc GR . P . .
H58B H 1.3015 0.5738 0.0117 0.230 Uiso 0.5 1 calc GR . P . .
H58C H 1.2327 0.5348 0.0342 0.230 Uiso 0.5 1 calc GR . P . .
C59 C 1.2982(8) 0.5864(9) 0.1215(12) 0.083(5) Uani 0.5 1 d . . P . .
N15 N 1.3012(8) 0.6110(8) 0.1693(7) 0.081(5) Uani 0.5 1 d . . P . .
C55 C 0.4814(8) 0.7180(6) -0.0964(7) 0.122(4) Uani 1 1 d D . . . .
C54 C 0.5008(14) 0.6558(7) -0.1062(15) 0.114(11) Uani 0.484(19) 1 d D . P . .
C54A C 0.443(3) 0.6620(12) -0.0806(12) 0.19(3) Uani 0.516(19) 1 d D . P . .
N13 N 0.5059(18) 0.6062(7) -0.1082(15) 0.140(12) Uani 0.484(19) 1 d D . P . .
N13A N 0.4020(18) 0.6255(13) -0.0664(16) 0.191(14) Uani 0.516(19) 1 d D U P . .
C53 C 1.2500(8) 0.3552(5) 0.0538(5) 0.097(3) Uani 1 1 d . . . . .
C52 C 1.184(3) 0.4034(11) 0.0390(15) 0.077(9) Uani 0.38(4) 1 d . . P . .
C52A C 1.231(2) 0.4213(13) 0.0467(12) 0.099(10) Uani 0.62(4) 1 d . . P . .
N12 N 1.1443(19) 0.4422(11) 0.0303(16) 0.092(10) Uani 0.38(4) 1 d . . P . .
N12A N 1.214(4) 0.4686(18) 0.0427(18) 0.22(3) Uani 0.62(4) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 O1 2.330(3) . ?
Dy1 O2 2.388(3) . ?
Dy1 O3 2.521(3) . ?
Dy1 O4 2.499(3) . ?
Dy1 O5 2.341(3) . ?
Dy1 O6 2.401(3) . ?
Dy1 O7 2.535(3) . ?
Dy1 O8 2.505(3) . ?
Dy1 O1W 2.312(4) . ?
Ni1 N1 1.996(4) . ?
Ni1 N9 2.025(5) . ?
Ni1 N10 2.025(4) . ?
Ni1 O5 2.017(3) . ?
Ni1 O6 2.020(3) . ?
Ni2 N3 2.001(4) 3_766 ?
Ni2 N7 2.031(4) . ?
Ni2 N8 2.005(4) . ?
Ni2 O1 2.031(3) . ?
Ni2 O2 2.011(3) . ?
Co1 C1 1.890(5) . ?
Co1 C2 1.904(5) . ?
Co1 C3 1.895(5) . ?
Co1 C4 1.907(5) . ?
Co1 C5 1.908(5) . ?
Co1 C6 1.905(5) . ?
C1 N1 1.154(6) . ?
C2 N2 1.152(6) . ?
C3 N3 1.152(6) . ?
C4 N4 1.156(7) . ?
C5 N5 1.155(6) . ?
C6 N6 1.158(7) . ?
C7 C12 1.414(6) . ?
C7 C38 1.405(6) . ?
C7 O2 1.341(5) . ?
C8 C9 1.411(7) . ?
C8 C35 1.406(6) . ?
C8 O1 1.341(5) . ?
C9 C10 1.384(6) . ?
C9 O4 1.388(5) . ?
C10 C33 1.394(7) . ?
C11 C16 1.408(6) . ?
C11 C23 1.409(7) . ?
C11 O5 1.344(5) . ?
C12 C40 1.379(6) . ?
C12 O3 1.393(6) . ?
C13 C14 1.397(7) . ?
C13 C23 1.387(6) . ?
C14 C15 1.365(8) . ?
C15 C16 1.417(7) . ?
C16 C17 1.458(8) . ?
C17 N10 1.290(7) . ?
C18 C19 1.397(7) . ?
C18 C20 1.407(7) . ?
C18 O7 1.386(6) . ?
C19 C31 1.399(8) . ?
C20 C29 1.419(7) . ?
C20 O6 1.328(5) . ?
C21 O7 1.443(6) . ?
C22 O3 1.435(6) . ?
C23 O8 1.389(5) . ?
C24 C25 1.534(10) . ?
C24 N10 1.472(7) . ?
C25 C26 1.553(9) . ?
C25 C27 1.544(10) . ?
C25 C42 1.549(9) . ?
C26 N9 1.479(7) . ?
C28 C29 1.444(7) . ?
C28 N9 1.287(7) . ?
C29 C30 1.420(7) . ?
C30 C31 1.391(8) . ?
C32 O4 1.434(6) . ?
C33 C34 1.387(8) . ?
C34 C35 1.416(7) . ?
C35 C36 1.458(7) . ?
C36 N7 1.287(7) . ?
C37 C38 1.453(7) . ?
C37 N8 1.299(6) . ?
C38 C39 1.417(7) . ?
C39 C48 1.379(8) . ?
C40 C48 1.397(8) . ?
C41 O8 1.442(6) . ?
C43 C45 1.529(8) . ?
C43 N7 1.474(6) . ?
C44 C45 1.531(9) . ?
C44 N8 1.476(7) . ?
C45 C46 1.525(9) . ?
C45 C47 1.540(8) . ?
C49 N11 1.399(11) . ?
C50 N11 1.458(11) . ?
C51 N11 1.327(8) . ?
C51 O9 1.301(8) . ?
N3 Ni2 2.001(4) 3_766 ?
N14 C56 1.069(19) . ?
C56 C57 1.35(2) . ?
C58 C59 1.56(3) . ?
C59 N15 1.05(2) . ?
C55 C54 1.477(10) . ?
C55 C54A 1.497(10) . ?
C54 C54A 1.20(5) . ?
C54 N13 1.137(10) . ?
C54A N13 1.82(6) . ?
C54A N13A 1.153(10) . ?
C53 C52 1.54(4) . ?
C53 C52A 1.54(3) . ?
C52 C52A 0.87(3) . ?
C52 N12 1.10(4) . ?
C52 N12A 1.57(5) . ?
C52A N12 1.49(4) . ?
C52A N12A 1.11(3) . ?
N12 N12A 1.29(5) . ?

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
O1 Dy1 O2 63.86(11) . . ?
O1 Dy1 O3 126.06(11) . . ?
O1 Dy1 O4 65.59(11) . . ?
O1 Dy1 O5 136.53(11) . . ?
O1 Dy1 O6 125.86(11) . . ?
O1 Dy1 O7 70.94(11) . . ?
O1 Dy1 O8 80.27(11) . . ?
O2 Dy1 O3 63.56(11) . . ?
O2 Dy1 O4 123.89(11) . . ?
O2 Dy1 O6 159.95(11) . . ?
O2 Dy1 O7 111.17(11) . . ?
O2 Dy1 O8 73.29(12) . . ?
O3 Dy1 O7 141.33(12) . . ?
O4 Dy1 O3 144.60(11) . . ?
O4 Dy1 O7 72.29(12) . . ?
O4 Dy1 O8 75.82(12) . . ?
O5 Dy1 O2 123.93(11) . . ?
O5 Dy1 O3 70.03(11) . . ?
O5 Dy1 O4 80.51(11) . . ?
O5 Dy1 O6 63.49(11) . . ?
O5 Dy1 O7 124.72(11) . . ?
O5 Dy1 O8 65.07(11) . . ?
O6 Dy1 O3 107.81(11) . . ?
O6 Dy1 O4 74.15(12) . . ?
O6 Dy1 O7 63.16(10) . . ?
O6 Dy1 O8 123.44(11) . . ?
O8 Dy1 O3 74.22(11) . . ?
O8 Dy1 O7 143.60(11) . . ?
O1W Dy1 O1 109.81(14) . . ?
O1W Dy1 O2 79.34(14) . . ?
O1W Dy1 O3 71.06(12) . . ?
O1W Dy1 O4 141.42(12) . . ?
O1W Dy1 O5 113.66(13) . . ?
O1W Dy1 O6 80.70(14) . . ?
O1W Dy1 O7 70.37(12) . . ?
O1W Dy1 O8 142.69(12) . . ?
N1 Ni1 N9 93.05(18) . . ?
N1 Ni1 N10 91.58(17) . . ?
N1 Ni1 O5 116.42(16) . . ?
N1 Ni1 O6 101.16(15) . . ?
N10 Ni1 N9 96.57(19) . . ?
O5 Ni1 N9 149.61(16) . . ?
O5 Ni1 N10 90.18(16) . . ?
O5 Ni1 O6 76.37(13) . . ?
O6 Ni1 N9 91.51(16) . . ?
O6 Ni1 N10 164.54(16) . . ?
N3 Ni2 N7 91.35(17) 3_766 . ?
N3 Ni2 N8 94.35(18) 3_766 . ?
N3 Ni2 O1 113.97(15) 3_766 . ?
N3 Ni2 O2 102.29(15) 3_766 . ?
N7 Ni2 O1 90.02(15) . . ?
N8 Ni2 N7 95.98(17) . . ?
N8 Ni2 O1 150.93(16) . . ?
N8 Ni2 O2 91.99(16) . . ?
O2 Ni2 N7 163.63(16) . . ?
O2 Ni2 O1 76.27(13) . . ?
C1 Co1 C2 88.76(19) . . ?
C1 Co1 C3 91.93(19) . . ?
C1 Co1 C4 90.1(2) . . ?
C1 Co1 C5 179.0(2) . . ?
C1 Co1 C6 90.0(2) . . ?
C2 Co1 C4 178.4(2) . . ?
C2 Co1 C5 90.4(2) . . ?
C2 Co1 C6 89.6(2) . . ?
C3 Co1 C2 87.65(19) . . ?
C3 Co1 C4 93.6(2) . . ?
C3 Co1 C5 88.6(2) . . ?
C3 Co1 C6 176.6(2) . . ?
C4 Co1 C5 90.7(2) . . ?
C6 Co1 C4 89.2(2) . . ?
C6 Co1 C5 89.4(2) . . ?
N1 C1 Co1 177.1(4) . . ?
N2 C2 Co1 176.7(4) . . ?
N3 C3 Co1 175.4(4) . . ?
N4 C4 Co1 176.7(6) . . ?
N5 C5 Co1 179.5(6) . . ?
N6 C6 Co1 179.3(5) . . ?
C38 C7 C12 117.6(4) . . ?
O2 C7 C12 117.5(4) . . ?
O2 C7 C38 124.9(4) . . ?
C35 C8 C9 118.2(4) . . ?
O1 C8 C9 118.3(4) . . ?
O1 C8 C35 123.5(4) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 O4 124.0(4) . . ?
O4 C9 C8 114.3(4) . . ?
C9 C10 C33 120.2(5) . . ?
C16 C11 C23 118.1(4) . . ?
O5 C11 C16 123.3(4) . . ?
O5 C11 C23 118.6(4) . . ?
C40 C12 C7 122.6(5) . . ?
C40 C12 O3 123.9(4) . . ?
O3 C12 C7 113.5(4) . . ?
C23 C13 C14 119.0(5) . . ?
C15 C14 C13 120.1(5) . . ?
C14 C15 C16 121.7(5) . . ?
C11 C16 C15 118.9(5) . . ?
C11 C16 C17 124.0(4) . . ?
C15 C16 C17 116.8(4) . . ?
N10 C17 C16 126.9(4) . . ?
C19 C18 C20 121.8(5) . . ?
O7 C18 C19 124.1(4) . . ?
O7 C18 C20 114.1(4) . . ?
C18 C19 C31 119.4(5) . . ?
C18 C20 C29 118.5(4) . . ?
O6 C20 C18 117.5(4) . . ?
O6 C20 C29 124.0(4) . . ?
C13 C23 C11 122.2(4) . . ?
C13 C23 O8 124.2(4) . . ?
O8 C23 C11 113.6(4) . . ?
N10 C24 C25 113.1(5) . . ?
C24 C25 C26 110.9(5) . . ?
C24 C25 C27 112.2(6) . . ?
C24 C25 C42 107.3(6) . . ?
C27 C25 C26 110.3(6) . . ?
C27 C25 C42 109.7(6) . . ?
C42 C25 C26 106.2(5) . . ?
N9 C26 C25 114.5(5) . . ?
N9 C28 C29 127.9(5) . . ?
C20 C29 C28 124.2(4) . . ?
C20 C29 C30 119.2(5) . . ?
C30 C29 C28 116.5(5) . . ?
C31 C30 C29 120.9(5) . . ?
C30 C31 C19 120.1(5) . . ?
C34 C33 C10 119.2(4) . . ?
C33 C34 C35 121.4(4) . . ?
C8 C35 C34 119.3(5) . . ?
C8 C35 C36 124.0(4) . . ?
C34 C35 C36 116.5(4) . . ?
N7 C36 C35 127.2(4) . . ?
N8 C37 C38 127.5(4) . . ?
C7 C38 C37 123.6(4) . . ?
C7 C38 C39 119.4(5) . . ?
C39 C38 C37 116.9(5) . . ?
C48 C39 C38 121.2(5) . . ?
C12 C40 C48 119.2(5) . . ?
N7 C43 C45 112.9(4) . . ?
N8 C44 C45 114.4(5) . . ?
C43 C45 C44 111.0(5) . . ?
C43 C45 C47 106.9(5) . . ?
C44 C45 C47 106.8(5) . . ?
C46 C45 C43 111.9(5) . . ?
C46 C45 C44 110.9(5) . . ?
C46 C45 C47 109.0(5) . . ?
C39 C48 C40 119.9(5) . . ?
O9 C51 N11 120.7(7) . . ?
C1 N1 Ni1 162.8(4) . . ?
C3 N3 Ni2 163.1(4) . 3_766 ?
C36 N7 Ni2 126.1(3) . . ?
C36 N7 C43 115.4(4) . . ?
C43 N7 Ni2 118.3(3) . . ?
C37 N8 Ni2 124.9(4) . . ?
C37 N8 C44 115.4(4) . . ?
C44 N8 Ni2 119.6(3) . . ?
C26 N9 Ni1 119.4(4) . . ?
C28 N9 Ni1 124.8(4) . . ?
C28 N9 C26 115.5(5) . . ?
C17 N10 Ni1 126.2(4) . . ?
C17 N10 C24 115.3(4) . . ?
C24 N10 Ni1 118.2(4) . . ?
C49 N11 C50 118.6(7) . . ?
C51 N11 C49 123.1(7) . . ?
C51 N11 C50 118.3(7) . . ?
Ni2 O1 Dy1 109.30(13) . . ?
C8 O1 Dy1 122.4(3) . . ?
C8 O1 Ni2 128.3(3) . . ?
Ni2 O2 Dy1 107.78(13) . . ?
C7 O2 Dy1 122.0(3) . . ?
C7 O2 Ni2 126.3(3) . . ?
C12 O3 Dy1 117.3(2) . . ?
C12 O3 C22 116.1(4) . . ?
C22 O3 Dy1 126.4(3) . . ?
C9 O4 Dy1 116.4(3) . . ?
C9 O4 C32 116.7(4) . . ?
C32 O4 Dy1 126.9(3) . . ?
Ni1 O5 Dy1 109.23(13) . . ?
C11 O5 Dy1 121.5(3) . . ?
C11 O5 Ni1 128.5(3) . . ?
Ni1 O6 Dy1 106.84(13) . . ?
C20 O6 Dy1 123.3(3) . . ?
C20 O6 Ni1 127.2(3) . . ?
C18 O7 Dy1 118.0(3) . . ?
C18 O7 C21 116.8(4) . . ?
C21 O7 Dy1 124.9(3) . . ?
C23 O8 Dy1 116.2(3) . . ?
C23 O8 C41 116.3(4) . . ?
C41 O8 Dy1 127.2(3) . . ?
N14 C56 C57 177(2) . . ?
N15 C59 C58 177.1(18) . . ?
C54 C55 C54A 48(2) . . ?
C54A C54 C55 67.0(11) . . ?
N13 C54 C55 169(3) . . ?
N13 C54 C54A 102(3) . . ?
C55 C54A N13 103(3) . . ?
C54 C54A C55 65.3(12) . . ?
C54 C54A N13 37.7(19) . . ?
N13A C54A C55 168(5) . . ?
N13A C54A C54 127(4) . . ?
N13A C54A N13 89(3) . . ?
C54 N13 C54A 40.4(16) . . ?
C52A C53 C52 32.7(11) . . ?
C53 C52 N12A 117(3) . . ?
C52A C52 C53 74(4) . . ?
C52A C52 N12 98(3) . . ?
C52A C52 N12A 44(3) . . ?
N12 C52 C53 172(3) . . ?
N12 C52 N12A 54.3(19) . . ?
C52 C52A C53 74(4) . . ?
C52 C52A N12 47(3) . . ?
C52 C52A N12A 104(4) . . ?
N12 C52A C53 120(3) . . ?
N12A C52A C53 177(3) . . ?
N12A C52A N12 57(3) . . ?
C52 N12 C52A 35.3(15) . . ?
C52 N12 N12A 82(3) . . ?
N12A N12 C52A 46.6(17) . . ?
C52A N12A C52 33(2) . . ?
C52A N12A N12 76(3) . . ?
N12 N12A C52 44(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1537601'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C96 H100 Fe2 Gd2 N20 Ni4 O18, 4(C3 H7 N O), 2(C2 H3 N), 10(H2 O), 4(O)'
_chemical_formula_sum            'C112 H162 Fe2 Gd2 N26 Ni4 O36'
_chemical_formula_weight         3109.64
_chemical_melting_point          ?
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'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1650 3.9040 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   20.0731(2)
_cell_length_b                   15.9253(2)
_cell_length_c                   27.5474(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.6060(10)
_cell_angle_gamma                90
_cell_volume                     6881.55(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19679
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      76.5760
_cell_measurement_theta_min      3.9470
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    9.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3191
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35727
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.555
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11593
_reflns_number_total             12241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    ShelXS-98
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         12241
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.210
_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)+(0.0448P)²+67.8616P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C109
 1.25 with sigma of 0.01
 C109-N11
 1.3 with sigma of 0.01
 N11-C107 = N11-C108
 1.45 with sigma of 0.01
 O9-N11
 2.26 with sigma of 0.01
 C109-C108 = C109-C107
 2.4 with sigma of 0.01
3. Restrained planarity
 O9, C109, N11, C108, C107
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O8W) \\sim Ueq, Uanis(N11) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O7W(H7WA,H7WB)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C29(H29A,H29B), C31(H31A,H31B)
5.c Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C107(H10C,H10D,H10E), C108(H10F,H10G,H10H), C110(H11A,H11B,H11C),
 C112(H11D,H11E,H11F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14), C15(H15),
 C24(H24), C25(H25), C26(H26), C28(H28), C32(H32), C34(H34), C35(H35), C36(H36),
  C109(H109), C111(H111)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C113(H11G,H11H,H11I)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.56859(2) -0.59687(2) -0.65981(2) 0.02420(11) Uani 1 1 d . . . . .
Ni1 Ni -0.77680(7) -0.50978(7) -0.74317(5) 0.0361(2) Uani 1 1 d . . . . .
Ni2 Ni -0.35996(7) -0.68303(6) -0.57772(5) 0.0343(2) Uani 1 1 d . . . . .
Fe1 Fe -0.86194(7) -0.48468(8) -0.60737(5) 0.0344(3) Uani 1 1 d . . . . .
C1 C -0.7515(4) -0.6915(4) -0.7611(3) 0.0219(13) Uani 1 1 d . . . . .
C2 C -0.6976(4) -0.7542(4) -0.7547(3) 0.0248(14) Uani 1 1 d . . . . .
C3 C -0.7273(6) -0.8344(5) -0.7775(4) 0.041(2) Uani 1 1 d . . . . .
H3 H -0.6891 -0.8768 -0.7708 0.050 Uiso 1 1 calc R . . . .
C4 C -0.8138(6) -0.8530(5) -0.8104(5) 0.054(3) Uani 1 1 d . . . . .
H4 H -0.8347 -0.9079 -0.8262 0.065 Uiso 1 1 calc R . . . .
C5 C -0.8678(5) -0.7913(5) -0.8195(4) 0.043(2) Uani 1 1 d . . . . .
H5 H -0.9266 -0.8038 -0.8422 0.051 Uiso 1 1 calc R . . . .
C6 C -0.8385(5) -0.7094(4) -0.7961(3) 0.0272(15) Uani 1 1 d . . . . .
C7 C -0.9023(4) -0.6474(5) -0.8128(3) 0.0288(15) Uani 1 1 d . . . . .
H7 H -0.9590 -0.6673 -0.8345 0.035 Uiso 1 1 calc R . . . .
C8 C -0.9683(4) -0.5196(5) -0.8261(4) 0.0328(17) Uani 1 1 d . . . . .
H8A H -0.9704 -0.5076 -0.7919 0.039 Uiso 1 1 calc R . . . .
H8B H -1.0187 -0.5542 -0.8572 0.039 Uiso 1 1 calc R . . . .
C9 C -0.9736(5) -0.4360(6) -0.8566(4) 0.044(2) Uani 1 1 d . . . . .
C10 C -0.9102(5) -0.3730(5) -0.8065(4) 0.0394(19) Uani 1 1 d . . . . .
H10A H -0.9234 -0.3166 -0.8255 0.047 Uiso 1 1 calc R . . . .
H10B H -0.9181 -0.3710 -0.7744 0.047 Uiso 1 1 calc R . . . .
C11 C -0.7742(4) -0.3313(4) -0.7691(3) 0.0240(14) Uani 1 1 d . . . . .
H11 H -0.8030 -0.2795 -0.7871 0.029 Uiso 1 1 calc R . . . .
C12 C -0.6838(4) -0.3309(4) -0.7374(3) 0.0204(13) Uani 1 1 d . . . . .
C13 C -0.6484(5) -0.2554(4) -0.7390(3) 0.0267(15) Uani 1 1 d . . . . .
H13 H -0.6848 -0.2090 -0.7616 0.032 Uiso 1 1 calc R . . . .
C14 C -0.5628(5) -0.2473(4) -0.7087(3) 0.0289(15) Uani 1 1 d . . . . .
H14 H -0.5407 -0.1963 -0.7113 0.035 Uiso 1 1 calc R . . . .
C15 C -0.5083(4) -0.3143(4) -0.6741(3) 0.0254(14) Uani 1 1 d . . . . .
H15 H -0.4489 -0.3094 -0.6534 0.031 Uiso 1 1 calc R . . . .
C16 C -0.5409(4) -0.3871(4) -0.6703(3) 0.0188(13) Uani 1 1 d . . . . .
C17 C -0.6290(4) -0.3982(4) -0.7021(3) 0.0189(13) Uani 1 1 d . . . . .
C18 C -0.9602(6) -0.4496(7) -0.9043(4) 0.056(3) Uani 1 1 d . . . . .
H18A H -0.9640 -0.3956 -0.9230 0.084 Uiso 1 1 calc R . . . .
H18B H -1.0042 -0.4876 -0.9368 0.084 Uiso 1 1 calc R . . . .
H18C H -0.9038 -0.4743 -0.8841 0.084 Uiso 1 1 calc R . . . .
C19 C -1.0631(6) -0.4003(7) -0.8877(6) 0.074(4) Uani 1 1 d . . . . .
H19A H -1.0695 -0.3468 -0.9078 0.111 Uiso 1 1 calc R . . . .
H19B H -1.0707 -0.3914 -0.8563 0.111 Uiso 1 1 calc R . . . .
H19C H -1.1061 -0.4401 -0.9190 0.111 Uiso 1 1 calc R . . . .
C20 C -0.5603(5) -0.7826(5) -0.7283(4) 0.0379(18) Uani 1 1 d . . . . .
H20A H -0.5472 -0.8344 -0.7046 0.057 Uiso 1 1 calc GR . . . .
H20B H -0.5072 -0.7533 -0.7121 0.057 Uiso 1 1 calc GR . . . .
H20C H -0.5908 -0.7965 -0.7722 0.057 Uiso 1 1 calc GR . . . .
C21 C -0.4034(5) -0.4405(5) -0.5862(4) 0.0374(19) Uani 1 1 d . . . . .
H21A H -0.3734 -0.4324 -0.6034 0.056 Uiso 1 1 calc GR . . . .
H21B H -0.3788 -0.4885 -0.5577 0.056 Uiso 1 1 calc GR . . . .
H21C H -0.3977 -0.3899 -0.5637 0.056 Uiso 1 1 calc GR . . . .
C22 C -0.4915(4) -0.7739(4) -0.5797(3) 0.0201(13) Uani 1 1 d . . . . .
C23 C -0.5737(4) -0.7779(4) -0.5970(3) 0.0225(14) Uani 1 1 d . . . . .
C24 C -0.6083(5) -0.8511(5) -0.5943(3) 0.0278(15) Uani 1 1 d . . . . .
H24 H -0.6652 -0.8523 -0.6083 0.033 Uiso 1 1 calc R . . . .
C25 C -0.5573(5) -0.9238(4) -0.5704(3) 0.0291(16) Uani 1 1 d . . . . .
H25 H -0.5794 -0.9748 -0.5677 0.035 Uiso 1 1 calc R . . . .
C26 C -0.4763(5) -0.9214(4) -0.5512(3) 0.0282(15) Uani 1 1 d . . . . .
H26 H -0.4422 -0.9707 -0.5346 0.034 Uiso 1 1 calc R . . . .
C27 C -0.4417(4) -0.8472(4) -0.5555(3) 0.0227(14) Uani 1 1 d . . . . .
C28 C -0.3522(4) -0.8502(4) -0.5295(3) 0.0238(14) Uani 1 1 d . . . . .
H28 H -0.3219 -0.9002 -0.5081 0.029 Uiso 1 1 calc R . . . .
C29 C -0.2185(4) -0.8079(5) -0.4963(3) 0.0277(15) Uani 1 1 d . . . . .
H29A H -0.2064 -0.8670 -0.4819 0.033 Uiso 1 1 calc R . . . .
H29B H -0.1873 -0.7715 -0.4590 0.033 Uiso 1 1 calc R . . . .
C30 C -0.1846(4) -0.7917(4) -0.5320(3) 0.0243(14) Uani 1 1 d . . . . .
C31 C -0.1875(4) -0.6985(4) -0.5463(3) 0.0260(14) Uani 1 1 d . . . . .
H31A H -0.1590 -0.6661 -0.5073 0.031 Uiso 1 1 calc R . . . .
H31B H -0.1549 -0.6895 -0.5618 0.031 Uiso 1 1 calc R . . . .
C32 C -0.2851(4) -0.6193(4) -0.6353(3) 0.0215(13) Uani 1 1 d . . . . .
H32 H -0.2362 -0.6104 -0.6328 0.026 Uiso 1 1 calc R . . . .
C33 C -0.3636(4) -0.5792(4) -0.6872(3) 0.0197(13) Uani 1 1 d . . . . .
C34 C -0.3627(5) -0.5432(4) -0.7334(3) 0.0240(14) Uani 1 1 d . . . . .
H34 H -0.3107 -0.5407 -0.7273 0.029 Uiso 1 1 calc R . . . .
C35 C -0.4351(5) -0.5118(4) -0.7866(3) 0.0292(16) Uani 1 1 d . . . . .
H35 H -0.4335 -0.4885 -0.8177 0.035 Uiso 1 1 calc R . . . .
C36 C -0.5117(5) -0.5137(4) -0.7957(3) 0.0253(14) Uani 1 1 d . . . . .
H36 H -0.5622 -0.4916 -0.8327 0.030 Uiso 1 1 calc R . . . .
C37 C -0.5139(4) -0.5477(4) -0.7507(3) 0.0187(13) Uani 1 1 d . . . . .
C38 C -0.4394(4) -0.5808(4) -0.6950(3) 0.0171(12) Uani 1 1 d . . . . .
C39 C -0.0898(5) -0.8159(5) -0.4886(4) 0.0376(18) Uani 1 1 d . . . . .
H39A H -0.0840 -0.8756 -0.4780 0.056 Uiso 1 1 calc R . . . .
H39B H -0.0596 -0.7822 -0.4506 0.056 Uiso 1 1 calc R . . . .
H39C H -0.0652 -0.8053 -0.5096 0.056 Uiso 1 1 calc R . . . .
C40 C -0.2314(5) -0.8446(5) -0.5908(3) 0.0336(17) Uani 1 1 d . . . . .
H40A H -0.2283 -0.9039 -0.5802 0.050 Uiso 1 1 calc R . . . .
H40B H -0.2048 -0.8368 -0.6106 0.050 Uiso 1 1 calc R . . . .
H40C H -0.2912 -0.8270 -0.6195 0.050 Uiso 1 1 calc R . . . .
C41 C -0.6824(6) -0.6888(5) -0.6122(4) 0.043(2) Uani 1 1 d . . . . .
H41A H -0.7335 -0.7204 -0.6448 0.064 Uiso 1 1 calc GR . . . .
H41B H -0.6963 -0.6290 -0.6164 0.064 Uiso 1 1 calc GR . . . .
H41C H -0.6621 -0.7087 -0.5714 0.064 Uiso 1 1 calc GR . . . .
C42 C -0.6653(5) -0.5355(7) -0.8146(3) 0.044(2) Uani 1 1 d . . . . .
H42A H -0.6663 -0.4757 -0.8235 0.066 Uiso 1 1 calc GR . . . .
H42B H -0.7126 -0.5480 -0.8140 0.066 Uiso 1 1 calc GR . . . .
H42C H -0.6711 -0.5692 -0.8468 0.066 Uiso 1 1 calc GR . . . .
C101 C -0.8159(4) -0.4944(5) -0.6511(3) 0.0261(15) Uani 1 1 d . . . . .
C102 C -0.7627(4) -0.4258(4) -0.5394(3) 0.0240(14) Uani 1 1 d . . . . .
C103 C -0.9106(5) -0.3742(7) -0.6459(4) 0.048(2) Uani 1 1 d . . . . .
C104 C -0.8080(7) -0.5920(6) -0.5667(5) 0.049(2) Uani 1 1 d . . . . .
C105 C -0.9634(6) -0.5427(8) -0.6739(5) 0.064(3) Uani 1 1 d . . . . .
C106 C -0.9085(6) -0.4760(7) -0.5640(5) 0.054(3) Uani 1 1 d . . . . .
C107 C -1.0879(10) -0.3222(13) -0.5117(11) 0.227(16) Uani 1 1 d D . . . .
H10C H -1.1042 -0.3778 -0.5071 0.341 Uiso 1 1 calc R . . . .
H10D H -1.0485 -0.2958 -0.4708 0.341 Uiso 1 1 calc R . . . .
H10E H -1.0599 -0.3279 -0.5306 0.341 Uiso 1 1 calc R . . . .
C108 C -1.1488(17) -0.1851(13) -0.5624(13) 0.259(19) Uani 1 1 d D . . . .
H10F H -1.0875 -0.1745 -0.5379 0.389 Uiso 1 1 calc R . . . .
H10G H -1.1733 -0.1450 -0.5506 0.389 Uiso 1 1 calc R . . . .
H10H H -1.1765 -0.1787 -0.6067 0.389 Uiso 1 1 calc R . . . .
C109 C -1.2389(8) -0.2982(9) -0.5799(6) 0.111(5) Uani 1 1 d D U . . .
H109 H -1.2454 -0.3555 -0.5741 0.133 Uiso 1 1 calc R . . . .
C110 C -0.5721(6) -0.2139(5) -0.5806(4) 0.045(2) Uani 1 1 d . . . . .
H11A H -0.5158 -0.2400 -0.5580 0.068 Uiso 1 1 calc R . . . .
H11B H -0.5692 -0.1673 -0.5562 0.068 Uiso 1 1 calc R . . . .
H11C H -0.5903 -0.1928 -0.6207 0.068 Uiso 1 1 calc R . . . .
C111 C -0.6093(6) -0.3519(5) -0.5712(4) 0.0395(19) Uani 1 1 d . . . . .
H111 H -0.6515 -0.3895 -0.5787 0.047 Uiso 1 1 calc R . . . .
C112 C -0.7195(7) -0.2482(8) -0.6237(5) 0.067(3) Uani 1 1 d . . . . .
H11D H -0.7537 -0.2953 -0.6273 0.100 Uiso 1 1 calc R . . . .
H11E H -0.7428 -0.2285 -0.6653 0.100 Uiso 1 1 calc R . . . .
H11F H -0.7211 -0.2023 -0.6007 0.100 Uiso 1 1 calc R . . . .
C113 C -0.3286(12) -0.1615(11) -0.5154(9) 0.115(6) Uani 1 1 d . U . . .
H11G H -0.3909 -0.1608 -0.5412 0.172 Uiso 1 1 calc GR . . . .
H11H H -0.3036 -0.1596 -0.4714 0.172 Uiso 1 1 calc GR . . . .
H11I H -0.3104 -0.2129 -0.5236 0.172 Uiso 1 1 calc GR . . . .
C114 C -0.3003(7) -0.0889(7) -0.5301(5) 0.055(3) Uani 1 1 d . . . . .
N1 N -0.7894(4) -0.5005(4) -0.6774(3) 0.0236(12) Uani 1 1 d . . . . .
N3 N -0.7067(4) -0.3877(3) -0.4982(3) 0.0229(12) Uani 1 1 d . . . . .
N6 N -0.9344(6) -0.3083(7) -0.6656(5) 0.075(3) Uani 1 1 d . . . . .
N2 N -0.7759(7) -0.6540(6) -0.5443(5) 0.067(3) Uani 1 1 d . . . . .
N4 N -1.0233(6) -0.5774(9) -0.7126(5) 0.097(4) Uani 1 1 d . U . . .
N5 N -0.9351(7) -0.4696(7) -0.5381(5) 0.081(3) Uani 1 1 d . U . . .
N9 N -0.8906(4) -0.5682(4) -0.8013(3) 0.0266(13) Uani 1 1 d . . . . .
N10 N -0.8200(4) -0.3926(4) -0.7760(3) 0.0270(13) Uani 1 1 d . . . . .
N7 N -0.3103(3) -0.7927(3) -0.5324(2) 0.0205(11) Uani 1 1 d . . . . .
N8 N -0.2745(3) -0.6654(3) -0.5925(2) 0.0196(11) Uani 1 1 d . . . . .
N11 N -1.1622(7) -0.2713(9) -0.5505(6) 0.135(6) Uani 1 1 d D U . . .
N12 N -0.6324(4) -0.2752(4) -0.5910(3) 0.0364(15) Uani 1 1 d . . . . .
N13 N -0.2781(7) -0.0369(6) -0.5412(4) 0.068(3) Uani 1 1 d . . . . .
O5 O -0.7168(3) -0.6168(3) -0.73515(19) 0.0187(9) Uani 1 1 d . . . . .
O6 O -0.6553(3) -0.4729(3) -0.6976(2) 0.0194(9) Uani 1 1 d . . . . .
O8 O -0.6133(3) -0.7289(3) -0.7225(2) 0.0227(10) Uani 1 1 d . . . . .
O7 O -0.4923(3) -0.4563(3) -0.6360(2) 0.0195(9) Uani 1 1 d . . . . .
O2 O -0.4667(3) -0.7014(3) -0.58765(19) 0.0184(9) Uani 1 1 d . . . . .
O1 O -0.4472(3) -0.6152(3) -0.65425(18) 0.0156(8) Uani 1 1 d . . . . .
O3 O -0.6168(3) -0.7012(3) -0.6183(2) 0.0233(10) Uani 1 1 d . . . . .
O4 O -0.5857(3) -0.5552(3) -0.7549(2) 0.0217(10) Uani 1 1 d . . . . .
O9 O -1.3054(6) -0.2566(8) -0.6150(5) 0.110(4) Uani 1 1 d D . . . .
O10 O -0.5348(4) -0.3797(3) -0.5427(2) 0.0351(12) Uani 1 1 d . . . . .
O1W O -0.5349(3) -0.5439(3) -0.5683(2) 0.0312(12) Uani 1 1 d . . . . .
H1WA H -0.5134 -0.5674 -0.5359 0.019(19) Uiso 1 1 d R . . . .
H1WB H -0.5369 -0.5062 -0.5604 0.007(19) Uiso 1 1 d R . . . .
O2W O -0.8806(5) -0.3656(6) -0.1596(4) 0.083(3) Uani 1 1 d . . . . .
H2WA H -0.9073 -0.3633 -0.1986 0.100 Uiso 1 1 d R . . . .
H2WB H -0.8650 -0.3166 -0.1442 0.100 Uiso 1 1 d R . . . .
O3W O -0.9130(7) -0.7562(7) -0.2059(5) 0.110(4) Uani 1 1 d . . . . .
O4W O -0.8604(7) -0.3638(6) -0.3180(5) 0.107(4) Uani 1 1 d . U . . .
H4WA H -0.8732 -0.3928 -0.3486 0.128 Uiso 1 1 d R . . . .
H4WB H -0.8922 -0.3794 -0.3090 0.128 Uiso 1 1 d R . . . .
O5W O -0.7270(15) -0.4457(16) -0.2001(9) 0.281(13) Uani 1 1 d . . . . .
H5WA H -0.7697 -0.4219 -0.2327 0.337 Uiso 1 1 d R . . . .
H5WB H -0.7375 -0.4524 -0.1748 0.337 Uiso 1 1 d R . . . .
O6W O -0.9049(4) -0.4618(5) -0.4193(3) 0.066(2) Uani 1 1 d . . . . .
H6WA H -0.9111 -0.4610 -0.4527 0.079 Uiso 1 1 d R . . . .
H6WB H -0.9355 -0.5010 -0.4216 0.079 Uiso 1 1 d R . . . .
O7W O -0.7402(5) -0.4789(6) -0.0999(4) 0.091(3) Uani 1 1 d . . . . .
H7WA H -0.7651 -0.5261 -0.1088 0.109 Uiso 1 1 d R . . . .
H7WB H -0.7746 -0.4426 -0.1044 0.109 Uiso 1 1 d R . . . .
O8W O -0.8280(11) -0.6195(13) -0.1772(10) 0.217(9) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 Ni1 3.5619(11) . ?
Gd1 Ni2 3.5660(11) . ?
Gd1 O5 2.356(4) . ?
Gd1 O6 2.398(4) . ?
Gd1 O8 2.504(4) . ?
Gd1 O7 2.556(4) . ?
Gd1 O2 2.415(4) . ?
Gd1 O1 2.363(4) . ?
Gd1 O3 2.526(4) . ?
Gd1 O4 2.510(4) . ?
Gd1 O1W 2.324(5) . ?
Ni1 N1 1.984(6) . ?
Ni1 N9 2.021(6) . ?
Ni1 N10 2.018(6) . ?
Ni1 O5 2.018(5) . ?
Ni1 O6 2.012(4) . ?
Ni2 N3 1.985(6) 3_444 ?
Ni2 N7 2.012(5) . ?
Ni2 N8 2.015(5) . ?
Ni2 O2 2.005(4) . ?
Ni2 O1 2.018(4) . ?
Fe1 C101 1.928(7) . ?
Fe1 C102 1.924(7) . ?
Fe1 C103 1.971(11) . ?
Fe1 C104 1.958(11) . ?
Fe1 C105 1.925(9) . ?
Fe1 C106 1.927(9) . ?
C1 C2 1.401(10) . ?
C1 C6 1.400(10) . ?
C1 O5 1.338(8) . ?
C2 C3 1.383(10) . ?
C2 O8 1.392(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(11) . ?
C6 C7 1.447(11) . ?
C7 H7 0.9500 . ?
C7 N9 1.285(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.541(12) . ?
C8 N9 1.473(9) . ?
C9 C10 1.530(12) . ?
C9 C18 1.512(14) . ?
C9 C19 1.536(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N10 1.478(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.441(10) . ?
C11 N10 1.272(9) . ?
C12 C13 1.412(9) . ?
C12 C17 1.403(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(9) . ?
C16 C17 1.412(9) . ?
C16 O7 1.382(7) . ?
C17 O6 1.338(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 O8 1.451(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O7 1.440(8) . ?
C22 C23 1.406(10) . ?
C22 C27 1.405(9) . ?
C22 O2 1.329(8) . ?
C23 C24 1.382(10) . ?
C23 O3 1.395(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.412(9) . ?
C27 C28 1.462(10) . ?
C28 H28 0.9500 . ?
C28 N7 1.280(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.528(10) . ?
C29 N7 1.467(8) . ?
C30 C31 1.529(10) . ?
C30 C39 1.536(9) . ?
C30 C40 1.522(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N8 1.474(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.457(9) . ?
C32 N8 1.289(9) . ?
C33 C34 1.406(9) . ?
C33 C38 1.398(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.362(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(9) . ?
C37 C38 1.416(9) . ?
C37 O4 1.376(8) . ?
C38 O1 1.342(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 O3 1.443(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 O4 1.440(8) . ?
C101 N1 1.141(9) . ?
C102 N3 1.151(9) . ?
C103 N6 1.140(14) . ?
C104 N2 1.129(14) . ?
C105 N4 1.134(13) . ?
C106 N5 1.131(12) . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 N11 1.426(9) . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 N11 1.475(9) . ?
C109 H109 0.9500 . ?
C109 N11 1.286(8) . ?
C109 O9 1.243(9) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 N12 1.436(12) . ?
C111 H111 0.9500 . ?
C111 N12 1.300(11) . ?
C111 O10 1.258(10) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 N12 1.445(12) . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 C114 1.453(18) . ?
C114 N13 1.071(13) . ?
N3 Ni2 1.985(6) 3_444 ?
O1W H1WA 0.8001 . ?
O1W H1WB 0.6477 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O4W H4WA 0.8501 . ?
O4W H4WB 0.8503 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8499 . ?
O6W H6WA 0.8501 . ?
O6W H6WB 0.8498 . ?
O7W H7WA 0.8502 . ?
O7W H7WB 0.8499 . ?

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
Ni1 Gd1 Ni2 179.30(3) . . ?
O5 Gd1 Ni1 32.43(11) . . ?
O5 Gd1 Ni2 147.61(11) . . ?
O5 Gd1 O6 63.45(15) . . ?
O5 Gd1 O8 64.35(15) . . ?
O5 Gd1 O7 124.65(14) . . ?
O5 Gd1 O2 126.00(15) . . ?
O5 Gd1 O1 136.44(14) . . ?
O5 Gd1 O3 71.40(15) . . ?
O5 Gd1 O4 80.82(15) . . ?
O6 Gd1 Ni1 32.62(11) . . ?
O6 Gd1 Ni2 147.05(11) . . ?
O6 Gd1 O8 122.76(15) . . ?
O6 Gd1 O7 63.03(14) . . ?
O6 Gd1 O2 159.60(15) . . ?
O6 Gd1 O3 111.04(15) . . ?
O6 Gd1 O4 74.92(15) . . ?
O8 Gd1 Ni1 96.34(11) . . ?
O8 Gd1 Ni2 83.59(11) . . ?
O8 Gd1 O7 144.27(15) . . ?
O8 Gd1 O3 71.68(15) . . ?
O8 Gd1 O4 75.27(15) . . ?
O7 Gd1 Ni1 95.65(10) . . ?
O7 Gd1 Ni2 84.02(10) . . ?
O2 Gd1 Ni1 148.16(10) . . ?
O2 Gd1 Ni2 32.48(10) . . ?
O2 Gd1 O8 75.18(15) . . ?
O2 Gd1 O7 109.18(14) . . ?
O2 Gd1 O3 62.66(14) . . ?
O2 Gd1 O4 122.38(14) . . ?
O1 Gd1 Ni1 146.90(10) . . ?
O1 Gd1 Ni2 32.40(10) . . ?
O1 Gd1 O6 124.73(14) . . ?
O1 Gd1 O8 81.54(15) . . ?
O1 Gd1 O7 70.29(14) . . ?
O1 Gd1 O2 63.39(14) . . ?
O1 Gd1 O3 124.05(14) . . ?
O1 Gd1 O4 64.16(14) . . ?
O3 Gd1 Ni1 85.50(11) . . ?
O3 Gd1 Ni2 95.13(11) . . ?
O3 Gd1 O7 142.89(15) . . ?
O4 Gd1 Ni1 83.26(10) . . ?
O4 Gd1 Ni2 96.05(10) . . ?
O4 Gd1 O7 72.90(15) . . ?
O4 Gd1 O3 143.55(16) . . ?
O1W Gd1 Ni1 89.32(13) . . ?
O1W Gd1 Ni2 91.16(13) . . ?
O1W Gd1 O5 110.93(17) . . ?
O1W Gd1 O6 79.20(17) . . ?
O1W Gd1 O8 142.11(17) . . ?
O1W Gd1 O7 71.45(17) . . ?
O1W Gd1 O2 80.41(16) . . ?
O1W Gd1 O1 112.62(17) . . ?
O1W Gd1 O3 71.48(17) . . ?
O1W Gd1 O4 142.61(17) . . ?
N1 Ni1 Gd1 101.95(17) . . ?
N1 Ni1 N9 91.9(2) . . ?
N1 Ni1 N10 94.4(2) . . ?
N1 Ni1 O5 111.8(2) . . ?
N1 Ni1 O6 101.7(2) . . ?
N9 Ni1 Gd1 128.52(18) . . ?
N10 Ni1 Gd1 130.71(18) . . ?
N10 Ni1 N9 96.5(2) . . ?
O5 Ni1 Gd1 38.76(12) . . ?
O5 Ni1 N9 90.0(2) . . ?
O5 Ni1 N10 152.9(2) . . ?
O6 Ni1 Gd1 39.97(12) . . ?
O6 Ni1 N9 163.7(2) . . ?
O6 Ni1 N10 91.4(2) . . ?
O6 Ni1 O5 76.68(17) . . ?
N3 Ni2 Gd1 101.70(16) 3_444 . ?
N3 Ni2 N7 95.3(2) 3_444 . ?
N3 Ni2 N8 92.0(2) 3_444 . ?
N3 Ni2 O2 100.8(2) 3_444 . ?
N3 Ni2 O1 111.8(2) 3_444 . ?
N7 Ni2 Gd1 131.21(17) . . ?
N7 Ni2 N8 95.2(2) . . ?
N7 Ni2 O1 152.1(2) . . ?
N8 Ni2 Gd1 128.99(15) . . ?
N8 Ni2 O1 90.4(2) . . ?
O2 Ni2 Gd1 40.30(12) . . ?
O2 Ni2 N7 91.8(2) . . ?
O2 Ni2 N8 164.8(2) . . ?
O2 Ni2 O1 77.24(17) . . ?
O1 Ni2 Gd1 38.88(12) . . ?
C101 Fe1 C103 90.3(3) . . ?
C101 Fe1 C104 88.7(3) . . ?
C102 Fe1 C101 92.2(3) . . ?
C102 Fe1 C103 87.3(3) . . ?
C102 Fe1 C104 90.1(3) . . ?
C102 Fe1 C105 177.7(4) . . ?
C102 Fe1 C106 88.3(3) . . ?
C104 Fe1 C103 177.2(4) . . ?
C105 Fe1 C101 90.1(3) . . ?
C105 Fe1 C103 92.4(5) . . ?
C105 Fe1 C104 90.2(5) . . ?
C105 Fe1 C106 89.4(4) . . ?
C106 Fe1 C101 179.4(4) . . ?
C106 Fe1 C103 90.0(4) . . ?
C106 Fe1 C104 91.0(4) . . ?
C6 C1 C2 118.3(6) . . ?
O5 C1 C2 117.6(6) . . ?
O5 C1 C6 124.0(6) . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 O8 124.5(7) . . ?
O8 C2 C1 114.1(6) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.3(7) . . ?
C1 C6 C7 123.8(6) . . ?
C5 C6 C7 116.8(7) . . ?
C6 C7 H7 116.5 . . ?
N9 C7 C6 126.9(6) . . ?
N9 C7 H7 116.5 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N9 C8 H8A 108.8 . . ?
N9 C8 H8B 108.8 . . ?
N9 C8 C9 113.6(6) . . ?
C10 C9 C8 109.8(7) . . ?
C10 C9 C19 106.6(8) . . ?
C18 C9 C8 111.2(8) . . ?
C18 C9 C10 112.3(8) . . ?
C18 C9 C19 110.3(9) . . ?
C19 C9 C8 106.5(7) . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N10 C10 C9 114.1(7) . . ?
N10 C10 H10A 108.7 . . ?
N10 C10 H10B 108.7 . . ?
C12 C11 H11 116.1 . . ?
N10 C11 H11 116.1 . . ?
N10 C11 C12 127.9(6) . . ?
C13 C12 C11 116.9(6) . . ?
C17 C12 C11 124.3(6) . . ?
C17 C12 C13 118.7(6) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 122.2(6) . . ?
C15 C16 O7 124.2(6) . . ?
O7 C16 C17 113.6(5) . . ?
C12 C17 C16 118.1(6) . . ?
O6 C17 C12 124.0(6) . . ?
O6 C17 C16 117.9(6) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C9 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
C27 C22 C23 117.5(6) . . ?
O2 C22 C23 117.7(6) . . ?
O2 C22 C27 124.9(6) . . ?
C24 C23 C22 122.9(6) . . ?
C24 C23 O3 124.1(6) . . ?
O3 C23 C22 113.0(6) . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(6) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 119.6(6) . . ?
C22 C27 C28 123.6(6) . . ?
C26 C27 C28 116.7(6) . . ?
C27 C28 H28 116.5 . . ?
N7 C28 C27 126.9(6) . . ?
N7 C28 H28 116.5 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
N7 C29 H29A 108.7 . . ?
N7 C29 H29B 108.7 . . ?
N7 C29 C30 114.2(5) . . ?
C29 C30 C39 106.9(6) . . ?
C31 C30 C29 111.7(6) . . ?
C31 C30 C39 105.9(6) . . ?
C40 C30 C29 111.4(6) . . ?
C40 C30 C31 111.3(6) . . ?
C40 C30 C39 109.3(6) . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N8 C31 C30 113.8(6) . . ?
N8 C31 H31A 108.8 . . ?
N8 C31 H31B 108.8 . . ?
C33 C32 H32 116.3 . . ?
N8 C32 H32 116.3 . . ?
N8 C32 C33 127.3(6) . . ?
C34 C33 C32 116.7(6) . . ?
C38 C33 C32 123.4(6) . . ?
C38 C33 C34 119.7(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 121.0(6) . . ?
O4 C37 C36 125.3(6) . . ?
O4 C37 C38 113.7(5) . . ?
C33 C38 C37 118.2(6) . . ?
O1 C38 C33 124.2(6) . . ?
O1 C38 C37 117.6(6) . . ?
C30 C39 H39A 109.5 . . ?
C30 C39 H39B 109.5 . . ?
C30 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
N1 C101 Fe1 179.4(7) . . ?
N3 C102 Fe1 175.5(6) . . ?
N6 C103 Fe1 176.1(10) . . ?
N2 C104 Fe1 177.9(9) . . ?
N4 C105 Fe1 179.2(12) . . ?
N5 C106 Fe1 178.7(9) . . ?
H10C C107 H10D 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
N11 C107 H10C 109.5 . . ?
N11 C107 H10D 109.5 . . ?
N11 C107 H10E 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
N11 C108 H10F 109.5 . . ?
N11 C108 H10G 109.5 . . ?
N11 C108 H10H 109.5 . . ?
N11 C109 H109 116.7 . . ?
O9 C109 H109 116.7 . . ?
O9 C109 N11 126.5(11) . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
N12 C110 H11A 109.5 . . ?
N12 C110 H11B 109.5 . . ?
N12 C110 H11C 109.5 . . ?
N12 C111 H111 117.8 . . ?
O10 C111 H111 117.8 . . ?
O10 C111 N12 124.5(8) . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
N12 C112 H11D 109.5 . . ?
N12 C112 H11E 109.5 . . ?
N12 C112 H11F 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C114 C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
C114 C113 H11I 109.5 . . ?
N13 C114 C113 177.9(13) . . ?
C101 N1 Ni1 164.3(6) . . ?
C102 N3 Ni2 159.9(6) . 3_444 ?
C7 N9 Ni1 126.2(5) . . ?
C7 N9 C8 115.0(6) . . ?
C8 N9 Ni1 118.1(5) . . ?
C10 N10 Ni1 118.8(5) . . ?
C11 N10 Ni1 125.0(5) . . ?
C11 N10 C10 116.0(6) . . ?
C28 N7 Ni2 124.7(5) . . ?
C28 N7 C29 115.8(6) . . ?
C29 N7 Ni2 119.4(4) . . ?
C31 N8 Ni2 118.3(4) . . ?
C32 N8 Ni2 126.1(5) . . ?
C32 N8 C31 115.1(6) . . ?
C107 N11 C108 116.4(15) . . ?
C109 N11 C107 124.4(11) . . ?
C109 N11 C108 118.9(10) . . ?
C110 N12 C112 117.6(8) . . ?
C111 N12 C110 121.3(8) . . ?
C111 N12 C112 121.1(9) . . ?
Ni1 O5 Gd1 108.81(18) . . ?
C1 O5 Gd1 122.7(4) . . ?
C1 O5 Ni1 128.0(4) . . ?
Ni1 O6 Gd1 107.41(18) . . ?
C17 O6 Gd1 123.4(4) . . ?
C17 O6 Ni1 126.6(4) . . ?
C2 O8 Gd1 117.0(4) . . ?
C2 O8 C20 116.2(5) . . ?
C20 O8 Gd1 126.8(4) . . ?
C16 O7 Gd1 118.0(4) . . ?
C16 O7 C21 115.9(5) . . ?
C21 O7 Gd1 125.8(4) . . ?
Ni2 O2 Gd1 107.21(18) . . ?
C22 O2 Gd1 121.5(4) . . ?
C22 O2 Ni2 125.6(4) . . ?
Ni2 O1 Gd1 108.72(18) . . ?
C38 O1 Gd1 123.3(4) . . ?
C38 O1 Ni2 127.9(4) . . ?
C23 O3 Gd1 117.1(4) . . ?
C23 O3 C41 116.2(5) . . ?
C41 O3 Gd1 126.7(4) . . ?
C37 O4 Gd1 118.7(4) . . ?
C37 O4 C42 115.8(5) . . ?
C42 O4 Gd1 125.5(4) . . ?
Gd1 O1W H1WA 128.9 . . ?
Gd1 O1W H1WB 131.4 . . ?
H1WA O1W H1WB 99.5 . . ?
H2WA O2W H2WB 109.8 . . ?
H4WA O4W H4WB 108.3 . . ?
H5WA O5W H5WB 108.7 . . ?
H6WA O6W H6WB 108.7 . . ?
H7WA O7W H7WB 106.2 . . ?

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
O1W H1WA O10 0.80 1.93 2.729(7) 176.8 3_444
O1W H1WB O10 0.65 2.07 2.708(7) 170.4 .

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
C1 C2 C3 C4 3.1(13) . . . . ?
C1 C2 O8 Gd1 16.3(7) . . . . ?
C1 C2 O8 C20 -164.4(6) . . . . ?
C1 C6 C7 N9 3.8(12) . . . . ?
C2 C1 C6 C5 4.9(10) . . . . ?
C2 C1 C6 C7 -172.1(7) . . . . ?
C2 C1 O5 Gd1 -16.0(8) . . . . ?
C2 C1 O5 Ni1 172.7(4) . . . . ?
C2 C3 C4 C5 0.0(15) . . . . ?
C3 C2 O8 Gd1 -162.0(6) . . . . ?
C3 C2 O8 C20 17.3(10) . . . . ?
C3 C4 C5 C6 -0.6(16) . . . . ?
C4 C5 C6 C1 -2.0(13) . . . . ?
C4 C5 C6 C7 175.3(9) . . . . ?
C5 C6 C7 N9 -173.3(8) . . . . ?
C6 C1 C2 C3 -5.6(11) . . . . ?
C6 C1 C2 O8 176.1(6) . . . . ?
C6 C1 O5 Gd1 166.7(5) . . . . ?
C6 C1 O5 Ni1 -4.6(9) . . . . ?
C6 C7 N9 Ni1 -12.1(11) . . . . ?
C6 C7 N9 C8 177.6(7) . . . . ?
C8 C9 C10 N10 71.4(9) . . . . ?
C9 C8 N9 Ni1 52.3(8) . . . . ?
C9 C8 N9 C7 -136.6(7) . . . . ?
C9 C10 N10 Ni1 -49.9(9) . . . . ?
C9 C10 N10 C11 134.6(7) . . . . ?
C11 C12 C13 C14 177.9(7) . . . . ?
C11 C12 C17 C16 -176.1(6) . . . . ?
C11 C12 C17 O6 5.1(10) . . . . ?
C12 C11 N10 Ni1 0.0(10) . . . . ?
C12 C11 N10 C10 175.2(7) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C12 C17 O6 Gd1 163.8(5) . . . . ?
C12 C17 O6 Ni1 4.3(9) . . . . ?
C13 C12 C17 C16 -0.5(9) . . . . ?
C13 C12 C17 O6 -179.3(6) . . . . ?
C13 C14 C15 C16 -0.8(11) . . . . ?
C14 C15 C16 C17 2.4(10) . . . . ?
C14 C15 C16 O7 -178.3(6) . . . . ?
C15 C16 C17 C12 -1.7(9) . . . . ?
C15 C16 C17 O6 177.2(6) . . . . ?
C15 C16 O7 Gd1 -162.8(5) . . . . ?
C15 C16 O7 C21 22.3(9) . . . . ?
C16 C17 O6 Gd1 -15.1(7) . . . . ?
C16 C17 O6 Ni1 -174.5(4) . . . . ?
C17 C12 C13 C14 2.0(10) . . . . ?
C17 C16 O7 Gd1 16.6(7) . . . . ?
C17 C16 O7 C21 -158.3(6) . . . . ?
C18 C9 C10 N10 -52.8(10) . . . . ?
C19 C9 C10 N10 -173.7(8) . . . . ?
C22 C23 C24 C25 3.2(11) . . . . ?
C22 C23 O3 Gd1 23.0(7) . . . . ?
C22 C23 O3 C41 -154.9(7) . . . . ?
C22 C27 C28 N7 -10.3(11) . . . . ?
C23 C22 C27 C26 1.9(9) . . . . ?
C23 C22 C27 C28 -173.1(6) . . . . ?
C23 C22 O2 Gd1 -21.4(7) . . . . ?
C23 C22 O2 Ni2 -171.4(4) . . . . ?
C23 C24 C25 C26 -0.7(11) . . . . ?
C24 C23 O3 Gd1 -155.4(5) . . . . ?
C24 C23 O3 C41 26.7(10) . . . . ?
C24 C25 C26 C27 -1.0(11) . . . . ?
C25 C26 C27 C22 0.3(10) . . . . ?
C25 C26 C27 C28 175.8(7) . . . . ?
C26 C27 C28 N7 174.5(6) . . . . ?
C27 C22 C23 C24 -3.8(10) . . . . ?
C27 C22 C23 O3 177.8(5) . . . . ?
C27 C22 O2 Gd1 158.5(5) . . . . ?
C27 C22 O2 Ni2 8.5(9) . . . . ?
C27 C28 N7 Ni2 -2.7(9) . . . . ?
C27 C28 N7 C29 173.3(6) . . . . ?
C29 C30 C31 N8 -69.5(7) . . . . ?
C30 C29 N7 Ni2 -51.0(7) . . . . ?
C30 C29 N7 C28 132.8(6) . . . . ?
C30 C31 N8 Ni2 53.5(7) . . . . ?
C30 C31 N8 C32 -134.1(6) . . . . ?
C32 C33 C34 C35 173.3(6) . . . . ?
C32 C33 C38 C37 -173.1(6) . . . . ?
C32 C33 C38 O1 3.7(9) . . . . ?
C33 C32 N8 Ni2 -9.1(9) . . . . ?
C33 C32 N8 C31 179.2(6) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
C33 C38 O1 Gd1 169.2(4) . . . . ?
C33 C38 O1 Ni2 -7.1(8) . . . . ?
C34 C33 C38 C37 1.8(9) . . . . ?
C34 C33 C38 O1 178.6(6) . . . . ?
C34 C35 C36 C37 -0.3(11) . . . . ?
C35 C36 C37 C38 0.2(10) . . . . ?
C35 C36 C37 O4 -178.2(6) . . . . ?
C36 C37 C38 C33 -1.0(9) . . . . ?
C36 C37 C38 O1 -178.0(6) . . . . ?
C36 C37 O4 Gd1 -169.8(5) . . . . ?
C36 C37 O4 C42 8.3(10) . . . . ?
C37 C38 O1 Gd1 -14.0(7) . . . . ?
C37 C38 O1 Ni2 169.8(4) . . . . ?
C38 C33 C34 C35 -1.9(10) . . . . ?
C38 C37 O4 Gd1 11.7(7) . . . . ?
C38 C37 O4 C42 -170.1(6) . . . . ?
C39 C30 C31 N8 174.4(6) . . . . ?
C40 C30 C31 N8 55.7(8) . . . . ?
N9 C8 C9 C10 -72.9(9) . . . . ?
N9 C8 C9 C18 51.9(9) . . . . ?
N9 C8 C9 C19 172.1(8) . . . . ?
N10 C11 C12 C13 176.8(7) . . . . ?
N10 C11 C12 C17 -7.6(11) . . . . ?
N7 C29 C30 C31 68.0(8) . . . . ?
N7 C29 C30 C39 -176.6(6) . . . . ?
N7 C29 C30 C40 -57.2(8) . . . . ?
N8 C32 C33 C34 -170.1(6) . . . . ?
N8 C32 C33 C38 5.0(10) . . . . ?
O5 C1 C2 C3 176.9(7) . . . . ?
O5 C1 C2 O8 -1.4(9) . . . . ?
O5 C1 C6 C5 -177.8(7) . . . . ?
O5 C1 C6 C7 5.2(11) . . . . ?
O8 C2 C3 C4 -178.7(8) . . . . ?
O7 C16 C17 C12 178.9(5) . . . . ?
O7 C16 C17 O6 -2.2(8) . . . . ?
O2 C22 C23 C24 176.1(6) . . . . ?
O2 C22 C23 O3 -2.3(8) . . . . ?
O2 C22 C27 C26 -177.9(6) . . . . ?
O2 C22 C27 C28 7.0(10) . . . . ?
O3 C23 C24 C25 -178.6(6) . . . . ?
O4 C37 C38 C33 177.6(5) . . . . ?
O4 C37 C38 O1 0.5(8) . . . . ?
O9 C109 N11 C107 -178.5(19) . . . . ?
O9 C109 N11 C108 -6(2) . . . . ?
O10 C111 N12 C110 -1.1(12) . . . . ?
O10 C111 N12 C112 179.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1020393'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H142 Cr2 Dy2 N22 Ni4 O34'
_chemical_formula_weight         2884.21

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   16.818(3)
_cell_length_b                   22.639(3)
_cell_length_c                   19.369(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.455(2)
_cell_angle_gamma                90
_cell_volume                     7107.7(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    20295
_cell_measurement_theta_min      2.0757
_cell_measurement_theta_max      29.1051

_exptl_crystal_description       Prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.774
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7795
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            54638
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15458
_reflns_number_gt                13614
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0913P)²+23.1795P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00147(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15458
_refine_ls_number_parameters     839
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2028
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.99529(2) 0.49832(2) 0.29004(2) 0.03361(12) Uani 1 1 d . . . . .
Ni1 Ni 0.78223(5) 0.53476(4) 0.23820(4) 0.0388(2) Uani 1 1 d . . . . .
Ni2 Ni 1.20808(5) 0.46306(4) 0.33722(5) 0.0486(2) Uani 1 1 d . . . . .
Cr1 Cr 0.70222(6) 0.65960(4) 0.43138(6) 0.0375(2) Uani 1 1 d . . . . .
C1 C 0.7393(4) 0.6023(3) 0.3643(3) 0.0355(12) Uani 1 1 d . . . . .
C2 C 0.8197(4) 0.6943(3) 0.4583(3) 0.0375(13) Uani 1 1 d . . . . .
C3 C 0.7436(4) 0.6027(3) 0.5154(4) 0.0398(14) Uani 1 1 d . . . . .
C4 C 0.5845(5) 0.6249(4) 0.4041(5) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.6674(4) 0.7174(3) 0.5013(4) 0.0473(15) Uani 1 1 d . . . . .
C6 C 0.6650(4) 0.7186(3) 0.3473(4) 0.0521(17) Uani 1 1 d . . . . .
C7 C 1.1524(4) 0.5877(3) 0.3513(3) 0.0420(14) Uani 1 1 d . . . . .
C8 C 1.0840(5) 0.3954(3) 0.2194(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 1.0049(5) 0.3911(3) 0.1714(4) 0.0509(18) Uani 1 1 d . . . . .
C10 C 0.9839(6) 0.3471(3) 0.1199(5) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.9298 0.3457 0.0886 0.075 Uiso 1 1 calc R U . . .
C11 C 0.9073(4) 0.6006(2) 0.1779(3) 0.0365(12) Uani 1 1 d . . . . .
C12 C 1.0879(4) 0.6292(3) 0.3454(3) 0.0388(13) Uani 1 1 d . . . . .
C13 C 1.0082(5) 0.6495(3) 0.1275(4) 0.0466(15) Uani 1 1 d . . . . .
H13A H 1.0625 0.6512 0.1218 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9509(5) 0.6918(3) 0.0965(4) 0.0528(17) Uani 1 1 d . . . . .
H14A H 0.9656 0.7230 0.0695 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8715(5) 0.6888(3) 0.1050(4) 0.0540(17) Uani 1 1 d . . . . .
H15A H 0.8320 0.7179 0.0831 0.065 Uiso 1 1 calc R U . . .
C16 C 0.8485(4) 0.6430(3) 0.1458(4) 0.0448(15) Uani 1 1 d . . . . .
C17 C 0.7624(5) 0.6413(3) 0.1458(4) 0.0559(18) Uani 1 1 d . . . . .
H17A H 0.7287 0.6727 0.1219 0.067 Uiso 1 1 calc R U . . .
C18 C 0.8992(5) 0.3691(3) 0.3075(4) 0.0462(15) Uani 1 1 d . . . . .
C19 C 0.8823(6) 0.3094(3) 0.3097(4) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.9260 0.2821 0.3267 0.074 Uiso 1 1 calc R U . . .
C20 C 0.8356(4) 0.4106(3) 0.2819(3) 0.0453(15) Uani 1 1 d . . . . .
C21 C 1.0391(5) 0.3588(4) 0.3764(5) 0.074(3) Uani 1 1 d . . . . .
H21A H 1.0170 0.3410 0.4135 0.111 Uiso 1 1 calc R U . . .
H21B H 1.0866 0.3837 0.3988 0.111 Uiso 1 1 calc R U . . .
H21C H 1.0564 0.3275 0.3485 0.111 Uiso 1 1 calc R U . . .
C22 C 0.9501(4) 0.6384(4) 0.3548(5) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.9754 0.6596 0.3994 0.092 Uiso 1 1 calc R U . . .
H22B H 0.9061 0.6127 0.3620 0.092 Uiso 1 1 calc R U . . .
H22C H 0.9268 0.6669 0.3167 0.092 Uiso 1 1 calc R U . . .
C23 C 0.9861(4) 0.6042(3) 0.1671(3) 0.0362(12) Uani 1 1 d . . . . .
C24 C 0.6368(4) 0.6109(4) 0.1663(5) 0.068(2) Uani 1 1 d . . . . .
H24A H 0.6164 0.6426 0.1308 0.081 Uiso 1 1 calc R U . . .
H24B H 0.6290 0.6242 0.2127 0.081 Uiso 1 1 calc R U . . .
C25 C 0.5852(4) 0.5557(5) 0.1425(5) 0.068(2) Uani 1 1 d . . . . .
C26 C 0.5986(5) 0.5107(4) 0.2033(5) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.5906 0.5307 0.2464 0.077 Uiso 1 1 calc R U . . .
H26B H 0.5561 0.4795 0.1896 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6020(6) 0.5285(6) 0.0746(5) 0.086(3) Uani 1 1 d . . . . .
H27A H 0.6601 0.5169 0.0849 0.129 Uiso 1 1 calc R U . . .
H27B H 0.5897 0.5578 0.0359 0.129 Uiso 1 1 calc R U . . .
H27C H 0.5668 0.4937 0.0600 0.129 Uiso 1 1 calc R U . . .
C28 C 0.6812(5) 0.4269(4) 0.2327(4) 0.0572(19) Uani 1 1 d . . . . .
H28A H 0.6291 0.4079 0.2231 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7547(5) 0.3896(3) 0.2584(4) 0.0521(17) Uani 1 1 d . . . . .
C30 C 0.7384(6) 0.3279(4) 0.2625(4) 0.071(3) Uani 1 1 d . . . . .
H30A H 0.6832 0.3138 0.2480 0.085 Uiso 1 1 calc R U . . .
C31 C 0.8014(6) 0.2895(4) 0.2871(5) 0.069(2) Uani 1 1 d . . . . .
H31A H 0.7901 0.2485 0.2888 0.082 Uiso 1 1 calc R U . . .
C32 C 0.8746(6) 0.4393(4) 0.1240(4) 0.070(2) Uani 1 1 d . . . . .
H32A H 0.8856 0.4371 0.0768 0.105 Uiso 1 1 calc R U . . .
H32B H 0.8471 0.4767 0.1283 0.105 Uiso 1 1 calc R U . . .
H32C H 0.8389 0.4063 0.1293 0.105 Uiso 1 1 calc R U . . .
C33 C 1.0414(7) 0.3054(3) 0.1141(5) 0.068(2) Uani 1 1 d . . . . .
H33A H 1.0277 0.2750 0.0791 0.082 Uiso 1 1 calc R U . . .
C34 C 1.1187(7) 0.3087(3) 0.1599(5) 0.075(3) Uani 1 1 d . . . . .
H34A H 1.1578 0.2793 0.1565 0.089 Uiso 1 1 calc R U . . .
C35 C 1.1443(5) 0.3546(3) 0.2132(5) 0.058(2) Uani 1 1 d . . . . .
C36 C 1.2276(6) 0.3564(3) 0.2519(5) 0.064(2) Uani 1 1 d . . . . .
H36A H 1.2610 0.3251 0.2428 0.076 Uiso 1 1 calc R U . . .
C37 C 1.3058(5) 0.5721(4) 0.3725(5) 0.062(2) Uani 1 1 d . . . . .
H37A H 1.3575 0.5919 0.3843 0.074 Uiso 1 1 calc R U . . .
C38 C 1.2324(4) 0.6092(3) 0.3621(4) 0.0520(17) Uani 1 1 d . . . . .
C39 C 1.2455(5) 0.6718(4) 0.3677(5) 0.063(2) Uani 1 1 d . . . . .
H39A H 1.3000 0.6867 0.3760 0.076 Uiso 1 1 calc R U . . .
C40 C 1.1021(5) 0.6890(3) 0.3499(4) 0.0524(17) Uani 1 1 d . . . . .
H40A H 1.0574 0.7157 0.3451 0.063 Uiso 1 1 calc R U . . .
C41 C 1.1162(5) 0.5548(4) 0.1788(4) 0.060(2) Uani 1 1 d . . . . .
H41A H 1.1054 0.5563 0.1265 0.091 Uiso 1 1 calc R U . . .
H41B H 1.1441 0.5177 0.1967 0.091 Uiso 1 1 calc R U . . .
H41C H 1.1514 0.5882 0.2001 0.091 Uiso 1 1 calc R U . . .
C42 C 0.4941(6) 0.5745(6) 0.1262(6) 0.097(4) Uani 1 1 d . . . . .
H42A H 0.4835 0.5918 0.1693 0.146 Uiso 1 1 calc R U . . .
H42B H 0.4587 0.5399 0.1114 0.146 Uiso 1 1 calc R U . . .
H42C H 0.4822 0.6038 0.0876 0.146 Uiso 1 1 calc R U . . .
C43 C 1.3540(5) 0.3873(4) 0.3307(6) 0.082(3) Uani 1 1 d . . . . .
H43A H 1.3750 0.3558 0.3048 0.099 Uiso 1 1 calc R U . . .
H43B H 1.3624 0.3740 0.3809 0.099 Uiso 1 1 calc R U . . .
C44 C 1.3905(6) 0.4872(5) 0.3869(7) 0.087(4) Uani 1 1 d . . . . .
H44A H 1.3980 0.4662 0.4330 0.104 Uiso 1 1 calc R U . . .
H44B H 1.4329 0.5186 0.3941 0.104 Uiso 1 1 calc R U . . .
C45 C 1.4045(6) 0.4432(5) 0.3305(8) 0.095(4) Uani 1 1 d . . . . .
C46 C 1.3892(8) 0.4727(6) 0.2587(8) 0.130(6) Uani 1 1 d . . . . .
H46A H 1.4221 0.5089 0.2633 0.195 Uiso 1 1 calc R U . . .
H46B H 1.3305 0.4825 0.2410 0.195 Uiso 1 1 calc R U . . .
H46C H 1.4050 0.4458 0.2249 0.195 Uiso 1 1 calc R U . . .
C47 C 1.4978(6) 0.4249(6) 0.3582(10) 0.139(6) Uani 1 1 d . . . . .
H47A H 1.5327 0.4600 0.3619 0.208 Uiso 1 1 calc R U . . .
H47B H 1.5114 0.3968 0.3245 0.208 Uiso 1 1 calc R U . . .
H47C H 1.5074 0.4063 0.4054 0.208 Uiso 1 1 calc R U . . .
C48 C 1.1825(5) 0.7104(3) 0.3616(5) 0.063(2) Uani 1 1 d . . . . .
H48A H 1.1928 0.7517 0.3652 0.075 Uiso 1 1 calc R U . . .
C49 C 0.7172(12) 0.1523(8) -0.0611(9) 0.071(5) Uani 0.521(14) 1 d . . P . .
C49A C 0.8000(18) 0.1496(12) -0.0365(11) 0.100(10) Uani 0.479(14) 1 d . . P . .
C50 C 0.752(2) 0.0472(13) -0.0521(15) 0.109(9) Uani 0.521(14) 1 d . . P . .
C50A C 0.6922(13) 0.0618(11) -0.0673(12) 0.081(6) Uani 0.479(14) 1 d . U P . .
C51 C 0.8411(8) 0.0451(8) -0.0328(9) 0.062(5) Uani 0.521(14) 1 d . . P . .
C51A C 0.8606(10) 0.1204(9) -0.0277(8) 0.061(5) Uani 0.479(14) 1 d . . P . .
N1 N 0.7620(4) 0.5736(3) 0.3243(3) 0.0502(14) Uani 1 1 d . . . . .
N2 N 0.8877(4) 0.7098(2) 0.4745(3) 0.0440(12) Uani 1 1 d . . . . .
N3 N 0.7695(4) 0.5754(3) 0.5664(4) 0.0623(17) Uani 1 1 d . . . . .
N4 N 0.5170(6) 0.6091(5) 0.3863(7) 0.116(4) Uani 1 1 d . . . . .
N5 N 0.6467(4) 0.7482(3) 0.5405(4) 0.0670(18) Uani 1 1 d . . . . .
N6 N 0.6440(5) 0.7502(4) 0.2992(4) 0.078(2) Uani 1 1 d . . . . .
N7 N 1.2642(4) 0.3945(3) 0.2976(4) 0.0619(18) Uani 1 1 d . . . . .
N8 N 1.3080(4) 0.5151(3) 0.3673(4) 0.067(2) Uani 1 1 d . . . . .
N9 N 0.6811(4) 0.4824(3) 0.2221(3) 0.0517(14) Uani 1 1 d . . . . .
N10 N 0.7269(4) 0.6021(3) 0.1743(3) 0.0520(14) Uani 1 1 d . . . . .
N11 N 0.7810(5) 0.0963(8) -0.0465(4) 0.096(4) Uani 1 1 d . . . . .
O1 O 1.0996(3) 0.43917(19) 0.2688(3) 0.0453(11) Uani 1 1 d . . . . .
O2 O 1.1325(3) 0.53046(19) 0.3439(2) 0.0406(10) Uani 1 1 d . . . . .
O3 O 1.0116(3) 0.60315(19) 0.3348(2) 0.0393(9) Uani 1 1 d . . . . .
O4 O 0.9526(3) 0.4358(2) 0.1801(3) 0.0509(12) Uani 1 1 d . . . . .
O5 O 0.8918(2) 0.55573(17) 0.2182(2) 0.0346(9) Uani 1 1 d . . . . .
O6 O 0.8573(3) 0.46724(18) 0.2803(2) 0.0409(10) Uani 1 1 d . . . . .
O7 O 0.9764(3) 0.39420(19) 0.3297(2) 0.0451(11) Uani 1 1 d . . . . .
O8 O 1.0384(3) 0.55834(18) 0.1982(2) 0.0406(10) Uani 1 1 d . . . . .
O9 O 0.9154(4) 0.0688(3) -0.0171(3) 0.0766(18) Uani 1 1 d . . . . .
O1W O 0.9963(4) 0.4994(2) 0.4095(3) 0.0554(13) Uani 1 1 d . . . . .
O2W O 0.6067(10) 0.3244(7) -0.2585(9) 0.237(9) Uani 1 1 d . . . . .
O3W O 0.1600(13) 0.6857(11) 0.0366(10) 0.152(10) Uani 0.57(4) 1 d . . P . .
O3WA O 0.224(3) 0.6926(14) 0.0470(14) 0.152(15) Uani 0.43(4) 1 d . U P . .
O4W O 0.5249(8) 0.2241(12) -0.2198(8) 0.305(13) Uani 1 1 d . . . . .
O5W O 0.4710(17) 0.6911(15) -0.0925(13) 0.206(11) Uani 0.5 1 d . U P . .
O6W O 0.9214(17) 0.5355(12) -0.0180(10) 0.179(9) Uani 0.5 1 d . U P . .
O7W O 0.5445(9) 0.7511(6) 0.1422(8) 0.075(5) Uani 0.474(19) 1 d . . P . .
O7WA O 0.4911(9) 0.7536(7) 0.0790(9) 0.099(6) Uani 0.526(19) 1 d . . P . .
O8W O 0.4333(11) 0.8300(9) -0.0031(11) 0.138(8) Uani 0.5 1 d . . P . .
O9W O 0.7179(18) 0.6330(10) -0.0677(11) 0.165(8) Uani 0.5 1 d . U P . .
O10W O 0.7068(12) 0.3965(13) -0.1638(15) 0.184(9) Uani 0.5 1 d . U P . .
O11W O 0.732(2) 0.4748(19) -0.0514(19) 0.120(11) Uani 0.25 1 d . U P . .
O12W O 0.360(3) 0.6422(18) -0.0658(17) 0.133(12) Uani 0.25 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Dy1 O1W 2.310(5) . ?
Dy1 O5 2.316(4) . ?
Dy1 O1 2.329(4) . ?
Dy1 O2 2.379(4) . ?
Dy1 O6 2.384(4) . ?
Dy1 O8 2.495(4) . ?
Dy1 O4 2.498(5) . ?
Dy1 O3 2.516(4) . ?
Dy1 O7 2.526(4) . ?
Ni1 N1 1.993(6) . ?
Ni1 O6 2.011(4) . ?
Ni1 N9 2.027(6) . ?
Ni1 N10 2.027(6) . ?
Ni1 O5 2.038(4) . ?
Ni2 N3 2.003(7) 3_766 ?
Ni2 N8 2.006(8) . ?
Ni2 O2 2.012(4) . ?
Ni2 O1 2.023(5) . ?
Ni2 N7 2.067(7) . ?
Cr1 C3 2.046(6) . ?
Cr1 C1 2.048(6) . ?
Cr1 C2 2.059(6) . ?
Cr1 C4 2.063(8) . ?
Cr1 C6 2.069(7) . ?
Cr1 C5 2.075(7) . ?
C1 N1 1.151(8) . ?
C2 N2 1.157(8) . ?
C3 N3 1.148(9) . ?
C4 N4 1.151(11) . ?
C5 N5 1.153(9) . ?
C6 N6 1.152(9) . ?
C7 O2 1.336(8) . ?
C7 C38 1.394(9) . ?
C7 C12 1.417(9) . ?
C8 O1 1.354(9) . ?
C8 C35 1.400(9) . ?
C8 C9 1.408(12) . ?
C9 O4 1.381(8) . ?
C9 C10 1.387(10) . ?
C10 C33 1.378(11) . ?
C11 O5 1.347(7) . ?
C11 C23 1.398(9) . ?
C11 C16 1.399(8) . ?
C12 C40 1.374(9) . ?
C12 O3 1.378(7) . ?
C13 C14 1.379(10) . ?
C13 C23 1.387(8) . ?
C14 C15 1.389(10) . ?
C15 C16 1.419(9) . ?
C16 C17 1.449(10) . ?
C17 N10 1.274(9) . ?
C18 O7 1.377(8) . ?
C18 C19 1.382(10) . ?
C18 C20 1.412(10) . ?
C19 C31 1.389(12) . ?
C20 O6 1.335(8) . ?
C20 C29 1.398(10) . ?
C21 O7 1.436(9) . ?
C22 O3 1.439(7) . ?
C23 O8 1.390(7) . ?
C24 N10 1.494(9) . ?
C24 C25 1.520(13) . ?
C25 C26 1.528(12) . ?
C25 C42 1.539(11) . ?
C25 C27 1.544(13) . ?
C26 N9 1.483(10) . ?
C28 N9 1.273(10) . ?
C28 C29 1.470(11) . ?
C29 C30 1.430(11) . ?
C30 C31 1.355(13) . ?
C32 O4 1.466(10) . ?
C33 C34 1.366(14) . ?
C34 C35 1.448(12) . ?
C35 C36 1.401(12) . ?
C36 N7 1.273(11) . ?
C37 N8 1.296(11) . ?
C37 C38 1.462(10) . ?
C38 C39 1.434(11) . ?
C39 C48 1.353(11) . ?
C40 C48 1.396(11) . ?
C41 O8 1.456(7) . ?
C43 N7 1.484(11) . ?
C43 C45 1.527(13) . ?
C44 N8 1.478(11) . ?
C44 C45 1.541(17) . ?
C45 C46 1.501(17) . ?
C45 C47 1.573(13) . ?
C49 C49A 1.35(3) . ?
C49 N11 1.64(2) . ?
C49A C51A 1.19(2) . ?
C49A N11 1.25(3) . ?
C50 C50A 1.02(3) . ?
C50 N11 1.21(3) . ?
C50 C51 1.45(4) . ?
C50A N11 1.64(2) . ?
C51 O9 1.319(15) . ?
C51 N11 1.51(2) . ?
C51 C51A 1.73(3) . ?
C51A N11 1.40(2) . ?
C51A O9 1.470(18) . ?
N3 Ni2 2.003(7) 3_766 ?
O3W O3WA 1.06(3) . ?
O7W O7WA 1.312(19) . ?

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
O1W Dy1 O5 113.59(17) . . ?
O1W Dy1 O1 112.23(18) . . ?
O5 Dy1 O1 134.18(15) . . ?
O1W Dy1 O2 79.07(18) . . ?
O5 Dy1 O2 125.27(14) . . ?
O1 Dy1 O2 64.23(16) . . ?
O1W Dy1 O6 80.19(18) . . ?
O5 Dy1 O6 63.78(14) . . ?
O1 Dy1 O6 125.41(15) . . ?
O2 Dy1 O6 159.25(15) . . ?
O1W Dy1 O8 141.54(16) . . ?
O5 Dy1 O8 65.19(14) . . ?
O1 Dy1 O8 79.12(14) . . ?
O2 Dy1 O8 73.37(15) . . ?
O6 Dy1 O8 124.45(15) . . ?
O1W Dy1 O4 141.58(17) . . ?
O5 Dy1 O4 78.84(15) . . ?
O1 Dy1 O4 65.31(17) . . ?
O2 Dy1 O4 124.89(16) . . ?
O6 Dy1 O4 73.28(16) . . ?
O8 Dy1 O4 76.87(15) . . ?
O1W Dy1 O3 71.00(16) . . ?
O5 Dy1 O3 70.91(14) . . ?
O1 Dy1 O3 125.82(15) . . ?
O2 Dy1 O3 63.69(14) . . ?
O6 Dy1 O3 108.66(14) . . ?
O8 Dy1 O3 72.91(14) . . ?
O4 Dy1 O3 143.92(15) . . ?
O1W Dy1 O7 70.87(16) . . ?
O5 Dy1 O7 124.84(15) . . ?
O1 Dy1 O7 71.29(15) . . ?
O2 Dy1 O7 109.77(15) . . ?
O6 Dy1 O7 63.24(15) . . ?
O8 Dy1 O7 144.05(14) . . ?
O4 Dy1 O7 72.52(15) . . ?
O3 Dy1 O7 141.85(15) . . ?
N1 Ni1 O6 103.0(2) . . ?
N1 Ni1 N9 93.6(2) . . ?
O6 Ni1 N9 91.6(2) . . ?
N1 Ni1 N10 91.5(3) . . ?
O6 Ni1 N10 162.8(2) . . ?
N9 Ni1 N10 96.6(3) . . ?
N1 Ni1 O5 114.9(2) . . ?
O6 Ni1 O5 75.67(16) . . ?
N9 Ni1 O5 150.6(2) . . ?
N10 Ni1 O5 90.0(2) . . ?
N3 Ni2 N8 92.8(3) 3_766 . ?
N3 Ni2 O2 103.6(2) 3_766 . ?
N8 Ni2 O2 91.8(2) . . ?
N3 Ni2 O1 114.1(2) 3_766 . ?
N8 Ni2 O1 152.4(2) . . ?
O2 Ni2 O1 76.70(18) . . ?
N3 Ni2 N7 91.6(3) 3_766 . ?
N8 Ni2 N7 96.8(3) . . ?
O2 Ni2 N7 162.1(2) . . ?
O1 Ni2 N7 88.7(2) . . ?
C3 Cr1 C1 90.5(3) . . ?
C3 Cr1 C2 86.5(2) . . ?
C1 Cr1 C2 88.2(2) . . ?
C3 Cr1 C4 93.7(3) . . ?
C1 Cr1 C4 91.7(3) . . ?
C2 Cr1 C4 179.8(3) . . ?
C3 Cr1 C6 177.8(3) . . ?
C1 Cr1 C6 89.3(3) . . ?
C2 Cr1 C6 91.3(3) . . ?
C4 Cr1 C6 88.6(3) . . ?
C3 Cr1 C5 88.5(3) . . ?
C1 Cr1 C5 178.6(3) . . ?
C2 Cr1 C5 90.7(3) . . ?
C4 Cr1 C5 89.4(3) . . ?
C6 Cr1 C5 91.6(3) . . ?
N1 C1 Cr1 175.0(6) . . ?
N2 C2 Cr1 175.2(5) . . ?
N3 C3 Cr1 173.5(6) . . ?
N4 C4 Cr1 175.3(9) . . ?
N5 C5 Cr1 178.1(7) . . ?
N6 C6 Cr1 178.2(8) . . ?
O2 C7 C38 124.1(6) . . ?
O2 C7 C12 118.0(5) . . ?
C38 C7 C12 117.9(6) . . ?
O1 C8 C35 122.3(8) . . ?
O1 C8 C9 119.2(6) . . ?
C35 C8 C9 118.4(7) . . ?
O4 C9 C10 124.4(8) . . ?
O4 C9 C8 112.9(6) . . ?
C10 C9 C8 122.7(7) . . ?
C33 C10 C9 120.0(9) . . ?
O5 C11 C23 117.9(5) . . ?
O5 C11 C16 123.5(6) . . ?
C23 C11 C16 118.6(6) . . ?
C40 C12 O3 124.7(6) . . ?
C40 C12 C7 122.2(6) . . ?
O3 C12 C7 113.1(5) . . ?
C14 C13 C23 119.7(7) . . ?
C13 C14 C15 119.8(6) . . ?
C14 C15 C16 120.9(6) . . ?
C11 C16 C15 119.0(6) . . ?
C11 C16 C17 124.7(6) . . ?
C15 C16 C17 116.1(6) . . ?
N10 C17 C16 127.0(7) . . ?
O7 C18 C19 125.4(7) . . ?
O7 C18 C20 113.4(5) . . ?
C19 C18 C20 121.3(7) . . ?
C18 C19 C31 120.0(8) . . ?
O6 C20 C29 124.5(7) . . ?
O6 C20 C18 117.6(6) . . ?
C29 C20 C18 117.9(6) . . ?
C13 C23 O8 124.0(6) . . ?
C13 C23 C11 122.0(6) . . ?
O8 C23 C11 114.0(5) . . ?
N10 C24 C25 113.8(7) . . ?
C24 C25 C26 111.0(7) . . ?
C24 C25 C42 107.0(8) . . ?
C26 C25 C42 106.1(7) . . ?
C24 C25 C27 111.4(7) . . ?
C26 C25 C27 111.6(9) . . ?
C42 C25 C27 109.5(8) . . ?
N9 C26 C25 114.4(7) . . ?
N9 C28 C29 125.9(7) . . ?
C20 C29 C30 119.9(8) . . ?
C20 C29 C28 124.9(7) . . ?
C30 C29 C28 115.1(7) . . ?
C31 C30 C29 120.2(8) . . ?
C30 C31 C19 120.7(7) . . ?
C34 C33 C10 118.5(8) . . ?
C33 C34 C35 123.6(7) . . ?
C36 C35 C8 125.3(8) . . ?
C36 C35 C34 117.9(7) . . ?
C8 C35 C34 116.7(8) . . ?
N7 C36 C35 128.4(7) . . ?
N8 C37 C38 127.1(7) . . ?
C7 C38 C39 118.7(7) . . ?
C7 C38 C37 124.4(7) . . ?
C39 C38 C37 116.9(7) . . ?
C48 C39 C38 122.0(7) . . ?
C12 C40 C48 119.7(7) . . ?
N7 C43 C45 114.2(7) . . ?
N8 C44 C45 113.8(10) . . ?
C46 C45 C43 114.4(12) . . ?
C46 C45 C44 110.4(9) . . ?
C43 C45 C44 110.1(8) . . ?
C46 C45 C47 110.0(9) . . ?
C43 C45 C47 106.6(8) . . ?
C44 C45 C47 104.9(11) . . ?
C39 C48 C40 119.5(7) . . ?
C49A C49 N11 48.3(12) . . ?
C51A C49A N11 70.2(15) . . ?
C51A C49A C49 147(3) . . ?
N11 C49A C49 78(2) . . ?
C50A C50 N11 94(3) . . ?
C50A C50 C51 163(4) . . ?
N11 C50 C51 69(2) . . ?
C50 C50A N11 48(2) . . ?
O9 C51 C50 154.2(18) . . ?
O9 C51 N11 106.1(13) . . ?
C50 C51 N11 48.1(11) . . ?
O9 C51 C51A 55.6(9) . . ?
C50 C51 C51A 98.7(15) . . ?
N11 C51 C51A 50.5(9) . . ?
C49A C51A N11 57.0(17) . . ?
C49A C51A O9 161(2) . . ?
N11 C51A O9 104.3(14) . . ?
C49A C51A C51 113(2) . . ?
N11 C51A C51 56.6(10) . . ?
O9 C51A C51 47.7(8) . . ?
C1 N1 Ni1 166.7(6) . . ?
C3 N3 Ni2 166.0(6) . 3_766 ?
C36 N7 C43 118.3(7) . . ?
C36 N7 Ni2 125.7(5) . . ?
C43 N7 Ni2 115.8(6) . . ?
C37 N8 C44 116.7(8) . . ?
C37 N8 Ni2 124.6(6) . . ?
C44 N8 Ni2 118.7(6) . . ?
C28 N9 C26 115.2(7) . . ?
C28 N9 Ni1 125.9(6) . . ?
C26 N9 Ni1 118.5(5) . . ?
C17 N10 C24 116.2(6) . . ?
C17 N10 Ni1 126.6(5) . . ?
C24 N10 Ni1 116.8(5) . . ?
C50 N11 C49A 169(2) . . ?
C50 N11 C51A 136(2) . . ?
C49A N11 C51A 52.8(13) . . ?
C50 N11 C51 63.1(19) . . ?
C49A N11 C51 125.5(14) . . ?
C51A N11 C51 72.9(10) . . ?
C50 N11 C49 117.7(18) . . ?
C49A N11 C49 53.8(15) . . ?
C51A N11 C49 106.3(15) . . ?
C51 N11 C49 179.2(14) . . ?
C50 N11 C50A 38.5(16) . . ?
C49A N11 C50A 132.7(18) . . ?
C51A N11 C50A 174.4(17) . . ?
C51 N11 C50A 101.5(15) . . ?
C49 N11 C50A 79.3(12) . . ?
C8 O1 Ni2 129.1(5) . . ?
C8 O1 Dy1 122.2(5) . . ?
Ni2 O1 Dy1 108.7(2) . . ?
C7 O2 Ni2 126.7(4) . . ?
C7 O2 Dy1 122.0(4) . . ?
Ni2 O2 Dy1 107.18(19) . . ?
C12 O3 C22 115.5(5) . . ?
C12 O3 Dy1 117.8(3) . . ?
C22 O3 Dy1 126.6(4) . . ?
C9 O4 C32 115.0(6) . . ?
C9 O4 Dy1 118.1(5) . . ?
C32 O4 Dy1 126.8(4) . . ?
C11 O5 Ni1 127.6(4) . . ?
C11 O5 Dy1 122.7(4) . . ?
Ni1 O5 Dy1 109.13(17) . . ?
C20 O6 Ni1 126.4(4) . . ?
C20 O6 Dy1 123.2(4) . . ?
Ni1 O6 Dy1 107.48(18) . . ?
C18 O7 C21 116.0(5) . . ?
C18 O7 Dy1 118.4(4) . . ?
C21 O7 Dy1 125.5(4) . . ?
C23 O8 C41 115.9(5) . . ?
C23 O8 Dy1 116.4(3) . . ?
C41 O8 Dy1 127.3(4) . . ?
C51 O9 C51A 76.7(11) . . ?

_refine_diff_density_max         2.342
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.170

_shelxl_version_number           2013-2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1537598'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C96 H100 Fe2 N20 Ni4 O18 Tb2, 2(C3 H7 N O), 13.31(O), 2.69(C2 H3 N)'
_chemical_formula_sum            'C107.38 H148.69 Fe2 N24.69 Ni4 O33.31 Tb2'
_chemical_formula_weight         2982.75
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.930(3)
_cell_length_b                   22.828(5)
_cell_length_c                   19.005(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.51(3)
_cell_angle_gamma                90
_cell_volume                     7111(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28387
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.3889
_cell_measurement_theta_min      2.0626
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8161
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3053
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55243
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.784
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13253
_reflns_number_total             13916
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.201
_refine_diff_density_min         -2.801
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         13916
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.207
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0696P)²+63.8770P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2040
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-C54
 1.4 with sigma of 0.01
 C54-N12
 1.15 with sigma of 0.01
 C53-N12
 2.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O8W) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N14) \\sim Ueq, Uanis(O3W)
\\sim Ueq, Uanis(O9W) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(O7WA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O7WA)=1-FVAR(1)
 Sof(O7W)=FVAR(1)
 Sof(O9W)=1-FVAR(2)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(N12)=FVAR(2)
 Sof(O8W)=1-FVAR(3)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(N14)=Sof(C56)=FVAR(3)
5.a Riding coordinates:
 O1W(H1WA,H1WB)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
5.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C57(H57A,H57B,H57C)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C51(H51)
5.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.99406(2) 0.49713(2) 0.28696(2) 0.02251(12) Uani 1 1 d . . . . .
Ni1 Ni 0.78376(6) 0.53882(4) 0.23864(5) 0.0279(2) Uani 1 1 d . . . . .
Ni2 Ni 1.20602(6) 0.46018(4) 0.33143(6) 0.0287(2) Uani 1 1 d . . . . .
Fe1 Fe 0.70942(7) 0.65676(4) 0.43645(6) 0.0262(2) Uani 1 1 d . . . . .
C1 C 0.7449(5) 0.6041(3) 0.3706(4) 0.0294(16) Uani 1 1 d . . . . .
C2 C 0.8206(5) 0.6893(3) 0.4620(4) 0.0293(16) Uani 1 1 d . . . . .
C3 C 0.7476(5) 0.6037(3) 0.5182(4) 0.0279(16) Uani 1 1 d . . . . .
C4 C 0.5995(5) 0.6226(4) 0.4083(5) 0.0382(19) Uani 1 1 d . . . . .
C5 C 0.6763(5) 0.7111(4) 0.5037(5) 0.0347(18) Uani 1 1 d . . . . .
C6 C 0.6766(5) 0.7135(4) 0.3583(5) 0.0363(18) Uani 1 1 d . . . . .
C7 C 1.1533(5) 0.5852(3) 0.3450(4) 0.0299(16) Uani 1 1 d . . . . .
C8 C 1.0803(5) 0.3926(3) 0.2162(4) 0.0284(16) Uani 1 1 d . . . . .
C9 C 1.0026(5) 0.3893(3) 0.1676(4) 0.0290(16) Uani 1 1 d . . . . .
C10 C 0.9811(6) 0.3449(3) 0.1162(5) 0.0359(18) Uani 1 1 d . . . . .
H10 H 0.9282 0.3445 0.0839 0.043 Uiso 1 1 calc R . . . .
C11 C 0.9109(5) 0.6030(3) 0.1773(4) 0.0286(16) Uani 1 1 d . . . . .
C12 C 1.0900(5) 0.6263(3) 0.3430(4) 0.0308(16) Uani 1 1 d . . . . .
C13 C 1.0127(5) 0.6494(4) 0.1248(5) 0.0359(18) Uani 1 1 d . . . . .
H13 H 1.0657 0.6491 0.1163 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9585(6) 0.6953(4) 0.0980(5) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.9749 0.7269 0.0723 0.053 Uiso 1 1 calc R . . . .
C15 C 0.8812(6) 0.6941(4) 0.1094(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.8443 0.7249 0.0904 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8555(6) 0.6484(4) 0.1484(5) 0.0384(19) Uani 1 1 d . . . . .
C17 C 0.7689(6) 0.6492(4) 0.1516(5) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.7375 0.6823 0.1313 0.050 Uiso 1 1 calc R . . . .
C18 C 0.8907(5) 0.3706(4) 0.3041(4) 0.0323(17) Uani 1 1 d . . . . .
C19 C 0.8716(6) 0.3113(4) 0.3066(5) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.9136 0.2833 0.3232 0.047 Uiso 1 1 calc R . . . .
C20 C 0.8308(5) 0.4130(3) 0.2796(4) 0.0299(16) Uani 1 1 d . . . . .
C21 C 1.0305(6) 0.3576(4) 0.3743(5) 0.048(2) Uani 1 1 d . . . . .
H21A H 1.0064 0.3196 0.3810 0.072 Uiso 1 1 calc R . . . .
H21B H 1.0485 0.3773 0.4214 0.072 Uiso 1 1 calc R . . . .
H21C H 1.0774 0.3516 0.3536 0.072 Uiso 1 1 calc R . . . .
C22 C 0.9552(5) 0.6352(4) 0.3604(6) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.9785 0.6737 0.3763 0.069 Uiso 1 1 calc R . . . .
H22B H 0.9409 0.6152 0.4011 0.069 Uiso 1 1 calc R . . . .
H22C H 0.9061 0.6401 0.3206 0.069 Uiso 1 1 calc R . . . .
C23 C 0.9884(5) 0.6043(3) 0.1638(4) 0.0292(16) Uani 1 1 d . . . . .
C24 C 0.6442(5) 0.6211(5) 0.1723(6) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.6267 0.6539 0.1377 0.059 Uiso 1 1 calc R . . . .
H24B H 0.6365 0.6334 0.2201 0.059 Uiso 1 1 calc R . . . .
C25 C 0.5907(6) 0.5675(5) 0.1454(6) 0.055(3) Uani 1 1 d . . . . .
C26 C 0.5998(5) 0.5183(5) 0.2050(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.5906 0.5358 0.2500 0.056 Uiso 1 1 calc R . . . .
H26B H 0.5571 0.4883 0.1878 0.056 Uiso 1 1 calc R . . . .
C27 C 0.6053(8) 0.5426(6) 0.0742(6) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.5993 0.5741 0.0381 0.107 Uiso 1 1 calc R . . . .
H27B H 0.5654 0.5117 0.0556 0.107 Uiso 1 1 calc R . . . .
H27C H 0.6605 0.5263 0.0837 0.107 Uiso 1 1 calc R . . . .
C28 C 0.6785(5) 0.4347(4) 0.2316(5) 0.040(2) Uani 1 1 d . . . . .
H28 H 0.6257 0.4175 0.2213 0.047 Uiso 1 1 calc R . . . .
C29 C 0.7480(5) 0.3944(4) 0.2567(5) 0.0373(19) Uani 1 1 d . . . . .
C30 C 0.7304(6) 0.3339(4) 0.2604(6) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.6752 0.3212 0.2457 0.057 Uiso 1 1 calc R . . . .
C31 C 0.7901(7) 0.2935(4) 0.2843(5) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.7765 0.2532 0.2859 0.061 Uiso 1 1 calc R . . . .
C32 C 0.8781(7) 0.4426(5) 0.1164(6) 0.061(3) Uani 1 1 d . . . . .
H32A H 0.8929 0.4471 0.0700 0.091 Uiso 1 1 calc GR . . . .
H32B H 0.8485 0.4775 0.1256 0.091 Uiso 1 1 calc GR . . . .
H32C H 0.8434 0.4080 0.1144 0.091 Uiso 1 1 calc GR . . . .
C33 C 1.0372(6) 0.3007(4) 0.1121(5) 0.040(2) Uani 1 1 d . . . . .
H33 H 1.0225 0.2696 0.0783 0.048 Uiso 1 1 calc R . . . .
C34 C 1.1148(6) 0.3035(4) 0.1588(5) 0.044(2) Uani 1 1 d . . . . .
H34 H 1.1533 0.2741 0.1554 0.053 Uiso 1 1 calc R . . . .
C35 C 1.1388(5) 0.3484(4) 0.2108(5) 0.0350(18) Uani 1 1 d . . . . .
C36 C 1.2235(6) 0.3511(4) 0.2502(5) 0.039(2) Uani 1 1 d . . . . .
H36 H 1.2563 0.3190 0.2429 0.047 Uiso 1 1 calc R . . . .
C37 C 1.3047(6) 0.5682(4) 0.3608(6) 0.046(2) Uani 1 1 d . . . . .
H37 H 1.3563 0.5871 0.3708 0.056 Uiso 1 1 calc R . . . .
C38 C 1.2337(5) 0.6064(3) 0.3538(5) 0.0353(18) Uani 1 1 d . . . . .
C39 C 1.2489(6) 0.6669(4) 0.3588(6) 0.048(2) Uani 1 1 d . . . . .
H39 H 1.3029 0.6812 0.3645 0.057 Uiso 1 1 calc R . . . .
C40 C 1.1047(6) 0.6859(4) 0.3470(5) 0.041(2) Uani 1 1 d . . . . .
H40 H 1.0611 0.7127 0.3442 0.050 Uiso 1 1 calc R . . . .
C41 C 1.1094(6) 0.5488(5) 0.1639(6) 0.054(3) Uani 1 1 d . . . . .
H41A H 1.0951 0.5541 0.1111 0.081 Uiso 1 1 calc GR . . . .
H41B H 1.1315 0.5094 0.1760 0.081 Uiso 1 1 calc GR . . . .
H41C H 1.1503 0.5780 0.1867 0.081 Uiso 1 1 calc GR . . . .
C42 C 0.5002(7) 0.5886(7) 0.1320(8) 0.081(4) Uani 1 1 d . . . . .
H42A H 0.4898 0.6197 0.0954 0.122 Uiso 1 1 calc R . . . .
H42B H 0.4908 0.6037 0.1775 0.122 Uiso 1 1 calc R . . . .
H42C H 0.4633 0.5556 0.1148 0.122 Uiso 1 1 calc R . . . .
C43 C 1.3487(5) 0.3820(5) 0.3230(6) 0.049(2) Uani 1 1 d . . . . .
H43A H 1.3673 0.3500 0.2959 0.059 Uiso 1 1 calc R . . . .
H43B H 1.3591 0.3699 0.3745 0.059 Uiso 1 1 calc R . . . .
C44 C 1.3884(6) 0.4851(5) 0.3731(7) 0.057(3) Uani 1 1 d . . . . .
H44A H 1.3993 0.4676 0.4223 0.069 Uiso 1 1 calc R . . . .
H44B H 1.4293 0.5163 0.3743 0.069 Uiso 1 1 calc R . . . .
C45 C 1.3987(6) 0.4373(5) 0.3181(7) 0.056(3) Uani 1 1 d . . . . .
C46 C 1.3761(8) 0.4627(7) 0.2390(8) 0.081(4) Uani 1 1 d . . . . .
H46A H 1.4087 0.4979 0.2372 0.121 Uiso 1 1 calc R . . . .
H46B H 1.3180 0.4728 0.2252 0.121 Uiso 1 1 calc R . . . .
H46C H 1.3874 0.4333 0.2053 0.121 Uiso 1 1 calc R . . . .
C47 C 1.4898(6) 0.4199(6) 0.3385(8) 0.076(4) Uani 1 1 d . . . . .
H47A H 1.5048 0.4047 0.3883 0.114 Uiso 1 1 calc R . . . .
H47B H 1.5232 0.4544 0.3351 0.114 Uiso 1 1 calc R . . . .
H47C H 1.4992 0.3896 0.3050 0.114 Uiso 1 1 calc R . . . .
C48 C 1.1844(6) 0.7064(4) 0.3553(6) 0.051(3) Uani 1 1 d . . . . .
H48 H 1.1949 0.7473 0.3586 0.061 Uiso 1 1 calc R . . . .
C49 C 0.7730(10) 0.1376(6) -0.0395(7) 0.086(5) Uani 1 1 d . . . . .
H49A H 0.8300 0.1505 -0.0267 0.129 Uiso 1 1 calc R . . . .
H49B H 0.7462 0.1512 -0.0023 0.129 Uiso 1 1 calc R . . . .
H49C H 0.7449 0.1541 -0.0868 0.129 Uiso 1 1 calc R . . . .
C50 C 0.6889(8) 0.0486(8) -0.0625(8) 0.091(5) Uani 1 1 d . . . . .
H50A H 0.6956 0.0059 -0.0627 0.137 Uiso 1 1 calc R . . . .
H50B H 0.6588 0.0617 -0.1108 0.137 Uiso 1 1 calc R . . . .
H50C H 0.6587 0.0594 -0.0267 0.137 Uiso 1 1 calc R . . . .
C51 C 0.8352(7) 0.0425(5) -0.0300(6) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.8285 0.0011 -0.0310 0.066 Uiso 1 1 calc R . . . .
N1 N 0.7672(4) 0.5741(3) 0.3302(4) 0.0347(15) Uani 1 1 d . . . . .
N2 N 0.8868(4) 0.7061(3) 0.4767(4) 0.0333(15) Uani 1 1 d . . . . .
N3 N 0.7729(4) 0.5758(3) 0.5693(4) 0.0319(14) Uani 1 1 d . . . . .
N4 N 0.5338(6) 0.6056(5) 0.3894(6) 0.070(3) Uani 1 1 d . . . . .
N5 N 0.6565(5) 0.7428(3) 0.5433(5) 0.049(2) Uani 1 1 d . . . . .
N6 N 0.6566(5) 0.7467(4) 0.3108(5) 0.056(2) Uani 1 1 d . . . . .
N7 N 1.2601(4) 0.3907(3) 0.2934(4) 0.0355(16) Uani 1 1 d . . . . .
N8 N 1.3056(4) 0.5116(3) 0.3551(5) 0.0396(17) Uani 1 1 d . . . . .
N9 N 0.6810(5) 0.4895(3) 0.2223(4) 0.0392(17) Uani 1 1 d . . . . .
N10 N 0.7320(4) 0.6089(3) 0.1794(4) 0.0389(17) Uani 1 1 d . . . . .
N11 N 0.7699(6) 0.0767(6) -0.0432(5) 0.073(3) Uani 1 1 d . . . . .
O1 O 1.0963(3) 0.4363(2) 0.2648(3) 0.0283(11) Uani 1 1 d . . . . .
O2 O 1.1323(3) 0.5280(2) 0.3395(3) 0.0284(11) Uani 1 1 d . . . . .
O3 O 1.0139(3) 0.6007(2) 0.3355(3) 0.0322(12) Uani 1 1 d . . . . .
O4 O 0.9514(3) 0.4357(2) 0.1744(3) 0.0327(12) Uani 1 1 d . . . . .
O5 O 0.8920(3) 0.5578(2) 0.2161(3) 0.0263(11) Uani 1 1 d . . . . .
O6 O 0.8539(3) 0.4691(2) 0.2780(3) 0.0282(11) Uani 1 1 d . . . . .
O7 O 0.9704(3) 0.3934(2) 0.3257(3) 0.0320(12) Uani 1 1 d . . . . .
O8 O 1.0364(3) 0.5563(2) 0.1909(3) 0.0314(12) Uani 1 1 d . . . . .
O9 O 0.9080(4) 0.0643(3) -0.0157(4) 0.0511(17) Uani 1 1 d . . . . .
O1W O 0.9984(4) 0.4966(3) 0.4108(3) 0.0407(15) Uani 1 1 d . . . . .
H1WA H 0.9537 0.4860 0.4196 0.049 Uiso 1 1 d R . . . .
H1WB H 1.0149 0.5287 0.4320 0.049 Uiso 1 1 d R . . . .
O2W O 0.5874(7) 0.3253(5) -0.2733(6) 0.103(3) Uani 1 1 d . . . . .
O3W O 0.2910(11) 0.6132(10) 0.1507(13) 0.230(9) Uani 1 1 d . U . . .
O4W O 0.5082(6) 0.2328(5) -0.2229(6) 0.097(3) Uani 1 1 d . . . . .
O6W O 0.4995(6) 0.7572(5) 0.0783(7) 0.099(3) Uani 1 1 d . . . . .
O5W O 0.4294(7) 0.8472(6) -0.0119(7) 0.114(4) Uani 1 1 d . . . . .
O7W O 0.4830(11) 0.7159(8) -0.0960(9) 0.063(6) Uani 0.44(2) 1 d . . P A 1
O7WA O 0.5048(14) 0.6352(14) -0.1073(13) 0.143(10) Uani 0.56(2) 1 d . U P A 2
C57 C 0.3130(19) 0.7138(15) 0.0532(18) 0.127(11) Uani 0.648(18) 1 d . U P B 1
H57A H 0.3221 0.7562 0.0573 0.190 Uiso 0.648(18) 1 calc R . P B 1
H57B H 0.3342 0.6985 0.0134 0.190 Uiso 0.648(18) 1 calc R . P B 1
H57C H 0.3415 0.6949 0.0988 0.190 Uiso 0.648(18) 1 calc R . P B 1
N14 N 0.1715(15) 0.6925(12) 0.0391(14) 0.122(9) Uani 0.648(18) 1 d . U P B 1
C56 C 0.239(2) 0.7034(15) 0.0408(18) 0.122(11) Uani 0.648(18) 1 d . U P B 1
O8W O 0.322(3) 0.632(2) -0.025(3) 0.18(2) Uani 0.352(18) 1 d . U P B 2
C53 C 1.2506(14) 0.3591(7) 0.0549(9) 0.079(6) Uani 0.697(18) 1 d D . P C 1
H53A H 1.2521 0.3411 0.0084 0.118 Uiso 0.697(18) 1 calc GR . P C 1
H53B H 1.2157 0.3357 0.0781 0.118 Uiso 0.697(18) 1 calc GR . P C 1
H53C H 1.3060 0.3606 0.0866 0.118 Uiso 0.697(18) 1 calc GR . P C 1
C54 C 1.2191(16) 0.4163(8) 0.0426(13) 0.098(8) Uani 0.697(18) 1 d D U P C 1
N12 N 1.210(2) 0.4667(8) 0.0398(19) 0.193(15) Uani 0.697(18) 1 d D U P C 1
O9W O 1.133(2) 0.4341(14) 0.0303(15) 0.078(10) Uani 0.303(18) 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tb1 O1 2.338(5) . ?
Tb1 O2 2.409(5) . ?
Tb1 O3 2.531(5) . ?
Tb1 O4 2.509(5) . ?
Tb1 O5 2.356(5) . ?
Tb1 O6 2.421(5) . ?
Tb1 O7 2.542(5) . ?
Tb1 O8 2.515(5) . ?
Tb1 O1W 2.336(6) . ?
Ni1 N1 2.001(7) . ?
Ni1 N9 2.030(8) . ?
Ni1 N10 2.024(7) . ?
Ni1 O5 2.031(5) . ?
Ni1 O6 2.014(5) . ?
Ni2 N3 2.005(7) 3_766 ?
Ni2 N7 2.051(7) . ?
Ni2 N8 2.012(7) . ?
Ni2 O1 2.043(6) . ?
Ni2 O2 2.018(5) . ?
Fe1 C1 1.937(8) . ?
Fe1 C2 1.967(9) . ?
Fe1 C3 1.948(8) . ?
Fe1 C4 1.964(9) . ?
Fe1 C5 1.961(9) . ?
Fe1 C6 1.943(9) . ?
C1 N1 1.159(10) . ?
C2 N2 1.152(10) . ?
C3 N3 1.151(10) . ?
C4 N4 1.147(12) . ?
C5 N5 1.154(11) . ?
C6 N6 1.163(11) . ?
C7 C12 1.417(11) . ?
C7 C38 1.415(11) . ?
C7 O2 1.351(9) . ?
C8 C9 1.408(11) . ?
C8 C35 1.435(10) . ?
C8 O1 1.340(9) . ?
C9 C10 1.391(11) . ?
C9 O4 1.394(9) . ?
C10 C33 1.401(12) . ?
C11 C16 1.413(11) . ?
C11 C23 1.399(11) . ?
C11 O5 1.353(9) . ?
C12 C40 1.382(11) . ?
C12 O3 1.389(10) . ?
C13 C14 1.400(12) . ?
C13 C23 1.389(11) . ?
C14 C15 1.379(14) . ?
C15 C16 1.411(12) . ?
C16 C17 1.481(13) . ?
C17 N10 1.297(12) . ?
C18 C19 1.394(11) . ?
C18 C20 1.395(11) . ?
C18 O7 1.408(10) . ?
C19 C31 1.399(14) . ?
C20 C29 1.424(11) . ?
C20 O6 1.342(9) . ?
C21 O7 1.444(10) . ?
C22 O3 1.436(9) . ?
C23 O8 1.384(9) . ?
C24 C25 1.533(16) . ?
C24 N10 1.486(10) . ?
C25 C26 1.574(15) . ?
C25 C27 1.544(16) . ?
C25 C42 1.565(13) . ?
C26 N9 1.485(11) . ?
C28 C29 1.476(13) . ?
C28 N9 1.265(12) . ?
C29 C30 1.419(12) . ?
C30 C31 1.359(14) . ?
C32 O4 1.447(11) . ?
C33 C34 1.390(14) . ?
C34 C35 1.411(12) . ?
C35 C36 1.443(13) . ?
C36 N7 1.274(12) . ?
C37 C38 1.464(12) . ?
C37 N8 1.296(12) . ?
C38 C39 1.404(12) . ?
C39 C48 1.405(14) . ?
C40 C48 1.398(13) . ?
C41 O8 1.462(10) . ?
C43 C45 1.535(15) . ?
C43 N7 1.478(11) . ?
C44 C45 1.551(16) . ?
C44 N8 1.485(11) . ?
C45 C46 1.567(17) . ?
C45 C47 1.545(13) . ?
C49 N11 1.393(18) . ?
C50 N11 1.474(17) . ?
C51 N11 1.326(13) . ?
C51 O9 1.293(13) . ?
N3 Ni2 2.005(7) 3_766 ?
C57 C56 1.24(4) . ?
N14 C56 1.16(4) . ?
C53 C54 1.408(9) . ?
C54 N12 1.160(9) . ?

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
O1 Tb1 O2 64.05(18) . . ?
O1 Tb1 O3 125.76(18) . . ?
O1 Tb1 O4 65.30(18) . . ?
O1 Tb1 O5 135.76(18) . . ?
O1 Tb1 O6 125.93(18) . . ?
O1 Tb1 O7 71.08(18) . . ?
O1 Tb1 O8 80.24(17) . . ?
O2 Tb1 O3 63.18(17) . . ?
O2 Tb1 O4 124.02(18) . . ?
O2 Tb1 O6 159.99(18) . . ?
O2 Tb1 O7 111.08(17) . . ?
O2 Tb1 O8 73.74(18) . . ?
O3 Tb1 O7 141.40(18) . . ?
O4 Tb1 O3 144.81(18) . . ?
O4 Tb1 O7 72.15(18) . . ?
O4 Tb1 O8 75.81(19) . . ?
O5 Tb1 O2 124.22(17) . . ?
O5 Tb1 O3 70.75(18) . . ?
O5 Tb1 O4 80.11(18) . . ?
O5 Tb1 O6 63.22(17) . . ?
O5 Tb1 O7 124.56(18) . . ?
O5 Tb1 O8 64.59(17) . . ?
O6 Tb1 O3 108.10(17) . . ?
O6 Tb1 O4 74.01(18) . . ?
O6 Tb1 O7 63.38(17) . . ?
O6 Tb1 O8 122.87(18) . . ?
O8 Tb1 O3 74.14(18) . . ?
O8 Tb1 O7 143.61(18) . . ?
O1W Tb1 O1 109.9(2) . . ?
O1W Tb1 O2 78.6(2) . . ?
O1W Tb1 O3 70.7(2) . . ?
O1W Tb1 O4 141.8(2) . . ?
O1W Tb1 O5 114.3(2) . . ?
O1W Tb1 O6 81.5(2) . . ?
O1W Tb1 O7 70.8(2) . . ?
O1W Tb1 O8 142.3(2) . . ?
N1 Ni1 N9 93.1(3) . . ?
N1 Ni1 N10 91.7(3) . . ?
N1 Ni1 O5 115.3(3) . . ?
N1 Ni1 O6 101.2(3) . . ?
N9 Ni1 O5 150.5(3) . . ?
N10 Ni1 N9 96.8(3) . . ?
N10 Ni1 O5 90.1(2) . . ?
O6 Ni1 N9 91.2(3) . . ?
O6 Ni1 N10 164.4(3) . . ?
O6 Ni1 O5 76.5(2) . . ?
N3 Ni2 N7 91.4(3) 3_766 . ?
N3 Ni2 N8 95.0(3) 3_766 . ?
N3 Ni2 O1 113.1(2) 3_766 . ?
N3 Ni2 O2 102.2(2) 3_766 . ?
N8 Ni2 N7 96.1(3) . . ?
N8 Ni2 O1 151.2(3) . . ?
N8 Ni2 O2 92.0(3) . . ?
O1 Ni2 N7 89.6(2) . . ?
O2 Ni2 N7 163.5(3) . . ?
O2 Ni2 O1 76.6(2) . . ?
C1 Fe1 C2 87.8(3) . . ?
C1 Fe1 C3 92.0(3) . . ?
C1 Fe1 C4 90.2(3) . . ?
C1 Fe1 C5 178.5(3) . . ?
C1 Fe1 C6 89.7(3) . . ?
C3 Fe1 C2 86.1(3) . . ?
C3 Fe1 C4 94.2(3) . . ?
C3 Fe1 C5 88.0(3) . . ?
C4 Fe1 C2 177.9(3) . . ?
C5 Fe1 C2 90.8(3) . . ?
C5 Fe1 C4 91.3(3) . . ?
C6 Fe1 C2 90.5(3) . . ?
C6 Fe1 C3 176.2(4) . . ?
C6 Fe1 C4 89.2(4) . . ?
C6 Fe1 C5 90.1(4) . . ?
N1 C1 Fe1 177.8(7) . . ?
N2 C2 Fe1 177.2(7) . . ?
N3 C3 Fe1 175.0(7) . . ?
N4 C4 Fe1 175.9(9) . . ?
N5 C5 Fe1 179.6(8) . . ?
N6 C6 Fe1 178.9(9) . . ?
C38 C7 C12 118.4(7) . . ?
O2 C7 C12 117.1(7) . . ?
O2 C7 C38 124.5(7) . . ?
C9 C8 C35 117.6(7) . . ?
O1 C8 C9 119.1(6) . . ?
O1 C8 C35 123.3(7) . . ?
C10 C9 C8 122.5(7) . . ?
C10 C9 O4 124.0(7) . . ?
O4 C9 C8 113.5(6) . . ?
C9 C10 C33 120.1(8) . . ?
C23 C11 C16 118.4(7) . . ?
O5 C11 C16 123.1(7) . . ?
O5 C11 C23 118.5(6) . . ?
C40 C12 C7 121.7(8) . . ?
C40 C12 O3 124.6(7) . . ?
O3 C12 C7 113.6(7) . . ?
C23 C13 C14 119.6(8) . . ?
C15 C14 C13 119.3(8) . . ?
C14 C15 C16 121.8(8) . . ?
C11 C16 C17 124.1(8) . . ?
C15 C16 C11 118.9(8) . . ?
C15 C16 C17 116.8(8) . . ?
N10 C17 C16 126.2(8) . . ?
C19 C18 C20 122.0(8) . . ?
C19 C18 O7 124.2(8) . . ?
C20 C18 O7 113.8(7) . . ?
C18 C19 C31 119.5(8) . . ?
C18 C20 C29 118.2(7) . . ?
O6 C20 C18 118.6(7) . . ?
O6 C20 C29 123.2(7) . . ?
C13 C23 C11 122.0(7) . . ?
O8 C23 C11 113.8(6) . . ?
O8 C23 C13 124.2(7) . . ?
N10 C24 C25 112.0(8) . . ?
C24 C25 C26 112.8(8) . . ?
C24 C25 C27 112.0(10) . . ?
C24 C25 C42 106.3(10) . . ?
C27 C25 C26 111.1(10) . . ?
C27 C25 C42 109.6(10) . . ?
C42 C25 C26 104.6(9) . . ?
N9 C26 C25 113.2(8) . . ?
N9 C28 C29 127.5(8) . . ?
C20 C29 C28 123.9(7) . . ?
C30 C29 C20 118.6(8) . . ?
C30 C29 C28 117.5(8) . . ?
C31 C30 C29 121.9(9) . . ?
C30 C31 C19 119.9(8) . . ?
C34 C33 C10 118.5(8) . . ?
C33 C34 C35 122.7(8) . . ?
C8 C35 C36 123.2(8) . . ?
C34 C35 C8 118.6(8) . . ?
C34 C35 C36 117.9(7) . . ?
N7 C36 C35 128.6(7) . . ?
N8 C37 C38 127.8(8) . . ?
C7 C38 C37 123.4(7) . . ?
C39 C38 C7 119.9(8) . . ?
C39 C38 C37 116.6(8) . . ?
C38 C39 C48 120.0(8) . . ?
C12 C40 C48 119.3(8) . . ?
N7 C43 C45 113.0(8) . . ?
N8 C44 C45 113.0(9) . . ?
C43 C45 C44 112.4(9) . . ?
C43 C45 C46 110.8(10) . . ?
C43 C45 C47 107.7(9) . . ?
C44 C45 C46 110.1(10) . . ?
C47 C45 C44 106.6(10) . . ?
C47 C45 C46 108.9(9) . . ?
C40 C48 C39 120.6(8) . . ?
O9 C51 N11 121.3(12) . . ?
C1 N1 Ni1 162.4(6) . . ?
C3 N3 Ni2 164.1(6) . 3_766 ?
C36 N7 Ni2 126.0(6) . . ?
C36 N7 C43 115.7(7) . . ?
C43 N7 Ni2 118.0(6) . . ?
C37 N8 Ni2 125.0(6) . . ?
C37 N8 C44 114.7(8) . . ?
C44 N8 Ni2 120.2(6) . . ?
C26 N9 Ni1 119.9(6) . . ?
C28 N9 Ni1 125.8(6) . . ?
C28 N9 C26 114.0(8) . . ?
C17 N10 Ni1 127.0(6) . . ?
C17 N10 C24 113.7(7) . . ?
C24 N10 Ni1 118.9(6) . . ?
C49 N11 C50 117.9(12) . . ?
C51 N11 C49 124.0(13) . . ?
C51 N11 C50 118.1(13) . . ?
Ni2 O1 Tb1 109.2(2) . . ?
C8 O1 Tb1 122.4(5) . . ?
C8 O1 Ni2 128.4(5) . . ?
Ni2 O2 Tb1 107.4(2) . . ?
C7 O2 Tb1 121.6(5) . . ?
C7 O2 Ni2 126.3(5) . . ?
C12 O3 Tb1 117.7(4) . . ?
C12 O3 C22 115.9(6) . . ?
C22 O3 Tb1 126.3(5) . . ?
C9 O4 Tb1 116.8(5) . . ?
C9 O4 C32 116.6(6) . . ?
C32 O4 Tb1 126.6(5) . . ?
Ni1 O5 Tb1 109.0(2) . . ?
C11 O5 Tb1 121.4(5) . . ?
C11 O5 Ni1 128.8(5) . . ?
Ni1 O6 Tb1 107.1(2) . . ?
C20 O6 Tb1 122.4(5) . . ?
C20 O6 Ni1 127.9(5) . . ?
C18 O7 Tb1 118.0(4) . . ?
C18 O7 C21 116.6(6) . . ?
C21 O7 Tb1 125.2(5) . . ?
C23 O8 Tb1 116.7(4) . . ?
C23 O8 C41 115.4(6) . . ?
C41 O8 Tb1 127.7(5) . . ?
N14 C56 C57 171(4) . . ?
N12 C54 C53 165(3) . . ?

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
O1W H1WA O9 0.85 1.98 2.701(9) 142.7 4_566
O1W H1WB O9 0.85 1.96 2.702(9) 144.6 2_755
C57 H57B O8W 0.98 1.68 2.42(6) 129.2 .

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1537600'
_audit_update_record             
;
2017-03-13 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_6                   
;
PROBLEM: Short Inter D...A Contact  O4W    ..  O7W     ..       2.49 Ang.
RESPONSE: There is hydrogen bonding interaction between the atoms.
;
_vrf_PLAT306_6                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2W Check
RESPONSE: The hydrogen atoms attached to the water molecular oxygen atoms are missing.
;
_vrf_PLAT306_6_2                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W Check
RESPONSE: The hydrogen atoms attached to the water molecular oxygen atoms are missing.
;
_vrf_PLAT306_6_3                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check
RESPONSE: The hydrogen atoms attached to the water molecular oxygen atoms are missing.
;
_vrf_PLAT306_6_4                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5W Check
RESPONSE: The hydrogen atoms attached to the water molecular oxygen atoms are missing.
;
_vrf_PLAT306_6_5                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O6W Check
RESPONSE: The hydrogen atoms attached to the water molecular oxygen atoms are missing.
;
_vrf_PLAT430_6_2                 
;
PROBLEM: Short Inter D...A Contact  O2W    ..  O6W     ..       2.77 Ang.
RESPONSE: There is hydrogen bonding interaction between the atoms.
;
_vrf_PLAT430_6_3                 
;
PROBLEM: Short Inter D...A Contact  O2W    ..  O3W     ..       2.79 Ang.
RESPONSE: There is hydrogen bonding interaction between the atoms.
;
_vrf_PLAT430_6_4                 
;
PROBLEM: Short Inter D...A Contact  O4W    ..  O11     ..       2.78 Ang.
RESPONSE: There is hydrogen bonding interaction between the atoms.
;
_vrf_PLAT430_6_5                 
;
PROBLEM: Short Inter D...A Contact  O5W    ..  O6W     ..       2.74 Ang.
RESPONSE: There is hydrogen bonding interaction between the atoms.
;
# Added during the CSD deposition process: Monday 13 March 2017 02:00 AM
# end Validation Reply Form

_audit_creation_date             2017-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C96 H100 Cr2 Gd2 N20 Ni4 O18, 3(C3 H7 N O), 13(O), 2(C2 H3 N)'
_chemical_formula_sum            'C109 H153 Cr2 Gd2 N25 Ni4 O34'
_chemical_formula_weight         3010.89
_chemical_melting_point          ?
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.7191(8)
_cell_length_b                   22.6110(9)
_cell_length_c                   19.4149(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.9350(10)
_cell_angle_gamma                90
_cell_volume                     7057.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34824
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.3889
_cell_measurement_theta_min      2.0626
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34314
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.404
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7765
_reflns_number_total             12752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.401
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         12752
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.020
_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)+(0.0836P)²+34.7796P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C53-O11
 1.25 with sigma of 0.01
 C53-N12
 1.3 with sigma of 0.01
 N12-C52 = N12-C54
 1.45 with sigma of 0.01
 O11-N12
 2.26 with sigma of 0.01
 C53-C54 = C53-C52
 2.4 with sigma of 0.01
 C52-C54
 2.48 with sigma of 0.01
3. Restrained planarity
 C52, O11, N12, C54, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) O11(0.5) N12(0.5) C54(0.5)
 H54A(0.5) H54B(0.5) H54C(0.5) C53(0.5) H53(0.5) O8W(0.5) O9W(0.5) O7W(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
6.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C)
6.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C51(H51), C53(H53)
6.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.99036(3) 0.49653(2) 0.28699(2) 0.02864(13) Uani 1 1 d . . . . .
Ni1 Ni 0.77685(7) 0.53814(4) 0.23702(5) 0.0299(2) Uani 1 1 d . . . . .
Ni2 Ni 1.20561(7) 0.45888(4) 0.33159(6) 0.0310(3) Uani 1 1 d . . . . .
Cr1 Cr 0.70301(9) 0.66003(5) 0.43392(7) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.7410(5) 0.6036(3) 0.3675(4) 0.0282(17) Uani 1 1 d . . . . .
C2 C 0.8220(6) 0.6933(3) 0.4631(4) 0.035(2) Uani 1 1 d . . . . .
C3 C 0.7419(5) 0.6027(3) 0.5177(4) 0.0272(17) Uani 1 1 d . . . . .
C4 C 0.5835(7) 0.6251(4) 0.3977(5) 0.047(2) Uani 1 1 d . . . . .
C5 C 0.6635(6) 0.7165(4) 0.5022(5) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.6684(6) 0.7204(4) 0.3518(5) 0.043(2) Uani 1 1 d . . . . .
C7 C 1.1532(6) 0.5844(3) 0.3447(4) 0.0324(19) Uani 1 1 d . . . . .
C8 C 1.0774(6) 0.3921(3) 0.2155(5) 0.036(2) Uani 1 1 d . . . . .
C9 C 0.9969(6) 0.3900(3) 0.1664(5) 0.040(2) Uani 1 1 d . . . . .
C10 C 0.9746(6) 0.3458(3) 0.1149(5) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.9199 0.3447 0.0835 0.052 Uiso 1 1 calc R . . . .
C11 C 0.9036(6) 0.6017(3) 0.1770(4) 0.034(2) Uani 1 1 d . . . . .
C12 C 1.0895(5) 0.6262(3) 0.3410(4) 0.0337(19) Uani 1 1 d . . . . .
C13 C 1.0071(6) 0.6483(4) 0.1266(5) 0.041(2) Uani 1 1 d . . . . .
H13 H 1.0614 0.6486 0.1202 0.050 Uiso 1 1 calc R . . . .
C14 C 0.9510(6) 0.6931(4) 0.0988(5) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.9672 0.7246 0.0732 0.056 Uiso 1 1 calc R . . . .
C15 C 0.8725(7) 0.6925(4) 0.1078(5) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.8346 0.7233 0.0877 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8473(6) 0.6463(3) 0.1468(5) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.7606(6) 0.6466(4) 0.1474(5) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.7280 0.6790 0.1241 0.055 Uiso 1 1 calc R . . . .
C18 C 0.8863(6) 0.3697(3) 0.3053(5) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.8663(7) 0.3108(4) 0.3094(5) 0.049(3) Uani 1 1 d . . . . .
H19 H 0.9090 0.2823 0.3258 0.059 Uiso 1 1 calc R . . . .
C20 C 0.8247(6) 0.4127(3) 0.2804(4) 0.036(2) Uani 1 1 d . . . . .
C21 C 1.0303(7) 0.3549(4) 0.3686(7) 0.072(4) Uani 1 1 d . . . . .
H21A H 1.0840 0.3753 0.3789 0.108 Uiso 1 1 calc R . . . .
H21B H 1.0333 0.3180 0.3430 0.108 Uiso 1 1 calc R . . . .
H21C H 1.0170 0.3461 0.4136 0.108 Uiso 1 1 calc R . . . .
C22 C 0.9527(6) 0.6380(4) 0.3540(6) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.9004 0.6161 0.3468 0.095 Uiso 1 1 calc R . . . .
H22B H 0.9428 0.6738 0.3244 0.095 Uiso 1 1 calc R . . . .
H22C H 0.9738 0.6490 0.4045 0.095 Uiso 1 1 calc R . . . .
C23 C 0.9821(5) 0.6032(3) 0.1639(4) 0.0312(18) Uani 1 1 d . . . . .
C24 C 0.6342(6) 0.6192(4) 0.1685(5) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.6149 0.6518 0.1340 0.064 Uiso 1 1 calc R . . . .
H24B H 0.6276 0.6321 0.2154 0.064 Uiso 1 1 calc R . . . .
C25 C 0.5805(7) 0.5655(5) 0.1434(6) 0.056(3) Uani 1 1 d . . . . .
C26 C 0.5903(6) 0.5188(4) 0.2015(5) 0.048(2) Uani 1 1 d . . . . .
H26A H 0.5808 0.5376 0.2447 0.057 Uiso 1 1 calc R . . . .
H26B H 0.5468 0.4883 0.1848 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5969(7) 0.5375(6) 0.0760(5) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.5610 0.5028 0.0616 0.107 Uiso 1 1 calc R . . . .
H27B H 0.6553 0.5254 0.0867 0.107 Uiso 1 1 calc R . . . .
H27C H 0.5847 0.5665 0.0370 0.107 Uiso 1 1 calc R . . . .
C28 C 0.6710(6) 0.4335(4) 0.2337(5) 0.045(2) Uani 1 1 d . . . . .
H28 H 0.6176 0.4158 0.2241 0.055 Uiso 1 1 calc R . . . .
C29 C 0.7425(6) 0.3939(4) 0.2603(5) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.7230(7) 0.3336(4) 0.2651(5) 0.051(3) Uani 1 1 d . . . . .
H30 H 0.6666 0.3211 0.2510 0.061 Uiso 1 1 calc R . . . .
C31 C 0.7839(7) 0.2936(4) 0.2894(5) 0.050(3) Uani 1 1 d . . . . .
H31 H 0.7700 0.2531 0.2928 0.060 Uiso 1 1 calc R . . . .
C32 C 0.8668(7) 0.4398(4) 0.1194(6) 0.064(3) Uani 1 1 d . . . . .
H32A H 0.8779 0.4393 0.0724 0.096 Uiso 1 1 calc GR . . . .
H32B H 0.8393 0.4770 0.1254 0.096 Uiso 1 1 calc GR . . . .
H32C H 0.8306 0.4065 0.1229 0.096 Uiso 1 1 calc GR . . . .
C33 C 1.0326(7) 0.3035(4) 0.1097(6) 0.049(3) Uani 1 1 d . . . . .
H33 H 1.0177 0.2731 0.0747 0.059 Uiso 1 1 calc R . . . .
C34 C 1.1114(7) 0.3055(4) 0.1548(6) 0.050(3) Uani 1 1 d . . . . .
H34 H 1.1510 0.2766 0.1506 0.061 Uiso 1 1 calc R . . . .
C35 C 1.1350(6) 0.3500(3) 0.2079(5) 0.039(2) Uani 1 1 d . . . . .
C36 C 1.2235(6) 0.3514(4) 0.2490(5) 0.047(2) Uani 1 1 d . . . . .
H36 H 1.2571 0.3195 0.2414 0.057 Uiso 1 1 calc R . . . .
C37 C 1.3047(6) 0.5681(4) 0.3601(5) 0.048(2) Uani 1 1 d . . . . .
H37 H 1.3569 0.5877 0.3694 0.058 Uiso 1 1 calc R . . . .
C38 C 1.2326(6) 0.6055(4) 0.3525(5) 0.047(2) Uani 1 1 d . . . . .
C39 C 1.2464(7) 0.6675(4) 0.3562(6) 0.060(3) Uani 1 1 d . . . . .
H39 H 1.3013 0.6821 0.3628 0.072 Uiso 1 1 calc R . . . .
C40 C 1.1043(7) 0.6861(4) 0.3433(5) 0.052(3) Uani 1 1 d . . . . .
H40 H 1.0601 0.7133 0.3400 0.063 Uiso 1 1 calc R . . . .
C41 C 1.1082(7) 0.5487(4) 0.1693(6) 0.058(3) Uani 1 1 d . . . . .
H41A H 1.1399 0.5143 0.1928 0.087 Uiso 1 1 calc R . . . .
H41B H 1.1425 0.5843 0.1816 0.087 Uiso 1 1 calc R . . . .
H41C H 1.0926 0.5430 0.1172 0.087 Uiso 1 1 calc R . . . .
C42 C 0.4899(7) 0.5863(6) 0.1270(8) 0.088(4) Uani 1 1 d . . . . .
H42A H 0.4526 0.5526 0.1105 0.131 Uiso 1 1 calc R . . . .
H42B H 0.4794 0.6166 0.0895 0.131 Uiso 1 1 calc R . . . .
H42C H 0.4797 0.6029 0.1704 0.131 Uiso 1 1 calc R . . . .
C43 C 1.3505(6) 0.3825(4) 0.3241(6) 0.049(2) Uani 1 1 d . . . . .
H43A H 1.3693 0.3500 0.2980 0.058 Uiso 1 1 calc R . . . .
H43B H 1.3617 0.3703 0.3749 0.058 Uiso 1 1 calc R . . . .
C44 C 1.3900(6) 0.4838(4) 0.3744(6) 0.057(3) Uani 1 1 d . . . . .
H44A H 1.4000 0.4646 0.4218 0.068 Uiso 1 1 calc R . . . .
H44B H 1.4324 0.5152 0.3785 0.068 Uiso 1 1 calc R . . . .
C45 C 1.4009(6) 0.4379(4) 0.3199(6) 0.058(3) Uani 1 1 d . . . . .
C46 C 1.3789(8) 0.4636(6) 0.2451(7) 0.085(4) Uani 1 1 d . . . . .
H46A H 1.3865 0.4333 0.2113 0.127 Uiso 1 1 calc R . . . .
H46B H 1.4151 0.4974 0.2439 0.127 Uiso 1 1 calc R . . . .
H46C H 1.3207 0.4766 0.2317 0.127 Uiso 1 1 calc R . . . .
C47 C 1.4934(7) 0.4194(5) 0.3438(8) 0.087(4) Uani 1 1 d . . . . .
H47A H 1.5065 0.4028 0.3922 0.131 Uiso 1 1 calc R . . . .
H47B H 1.5285 0.4541 0.3436 0.131 Uiso 1 1 calc R . . . .
H47C H 1.5038 0.3896 0.3106 0.131 Uiso 1 1 calc R . . . .
C48 C 1.1840(8) 0.7061(4) 0.3506(6) 0.062(3) Uani 1 1 d . . . . .
H48 H 1.1948 0.7474 0.3516 0.074 Uiso 1 1 calc R . . . .
N1 N 0.7617(5) 0.5757(3) 0.3254(4) 0.0462(19) Uani 1 1 d . . . . .
N3 N 0.8926(5) 0.7067(3) 0.4776(3) 0.0406(19) Uani 1 1 d . . . . .
N2 N 0.7699(5) 0.5774(3) 0.5708(4) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.5165(7) 0.6088(4) 0.3708(6) 0.077(3) Uani 1 1 d . . . . .
N5 N 0.6395(6) 0.7463(4) 0.5395(5) 0.061(2) Uani 1 1 d . . . . .
N6 N 0.6459(6) 0.7541(4) 0.3056(5) 0.064(2) Uani 1 1 d . . . . .
N7 N 1.2597(5) 0.3909(3) 0.2937(4) 0.0418(19) Uani 1 1 d . . . . .
N8 N 1.3062(5) 0.5116(3) 0.3555(4) 0.0415(18) Uani 1 1 d . . . . .
N9 N 0.6725(5) 0.4896(3) 0.2217(4) 0.0383(17) Uani 1 1 d . . . . .
N10 N 0.7230(5) 0.6080(3) 0.1758(4) 0.0396(17) Uani 1 1 d . . . . .
N11 N 1.2279(9) 0.5842(11) 0.5411(6) 0.131(7) Uani 1 1 d . . . . .
O1 O 1.0936(4) 0.4355(2) 0.2637(3) 0.0332(13) Uani 1 1 d . . . . .
O2 O 1.1314(4) 0.5274(2) 0.3390(3) 0.0335(13) Uani 1 1 d . . . . .
O3 O 1.0127(4) 0.6015(2) 0.3338(3) 0.0379(14) Uani 1 1 d . . . . .
O4 O 0.9443(4) 0.4348(2) 0.1750(3) 0.0386(14) Uani 1 1 d . . . . .
O5 O 0.8862(4) 0.5574(2) 0.2157(3) 0.0325(13) Uani 1 1 d . . . . .
O6 O 0.8500(3) 0.4685(2) 0.2777(3) 0.0310(12) Uani 1 1 d . . . . .
O7 O 0.9664(4) 0.3923(2) 0.3248(3) 0.0416(15) Uani 1 1 d . . . . .
O8 O 1.0335(4) 0.5553(2) 0.1932(3) 0.0386(14) Uani 1 1 d . . . . .
O1W O 0.9967(4) 0.4962(3) 0.4099(3) 0.0524(17) Uani 1 1 d . . . . .
H1WA H 0.9523 0.4838 0.4183 0.063 Uiso 1 1 d R . . . .
H1WB H 1.0113 0.5293 0.4303 0.063 Uiso 1 1 d R . . . .
O2W O 0.4764(6) 0.7664(4) 0.2155(5) 0.090(3) Uani 1 1 d . . . . .
O3W O 0.6081(6) 0.3294(4) -0.2530(5) 0.101(3) Uani 1 1 d . . . . .
O4W O 0.7321(9) 0.3730(8) -0.1314(10) 0.212(8) Uani 1 1 d . . . . .
O5W O 0.4347(12) 0.8569(8) -0.0124(8) 0.216(8) Uani 1 1 d . . . . .
O6W O 0.4806(7) 0.7600(4) 0.0743(5) 0.105(3) Uani 1 1 d . . . . .
O10 O 1.0873(5) 0.5678(4) 0.5143(4) 0.076(2) Uani 1 1 d . . . . .
C49 C 1.231(3) 0.6389(9) 0.5393(11) 0.35(3) Uani 1 1 d . . . . .
H49A H 1.2886 0.6519 0.5501 0.518 Uiso 1 1 calc R . . . .
H49B H 1.2050 0.6554 0.5749 0.518 Uiso 1 1 calc R . . . .
H49C H 1.2001 0.6528 0.4915 0.518 Uiso 1 1 calc R . . . .
C50 C 1.3021(15) 0.5499(10) 0.5588(10) 0.168(10) Uani 1 1 d . . . . .
H50A H 1.2878 0.5078 0.5572 0.252 Uiso 1 1 calc R . . . .
H50B H 1.3357 0.5603 0.6071 0.252 Uiso 1 1 calc R . . . .
H50C H 1.3338 0.5580 0.5243 0.252 Uiso 1 1 calc R . . . .
C51 C 1.1651(14) 0.5441(9) 0.5303(8) 0.122(6) Uani 1 1 d . . . . .
H51 H 1.1747 0.5026 0.5338 0.147 Uiso 1 1 calc R . . . .
C52 C 0.7320(11) 0.6335(5) -0.0595(8) 0.044(5) Uani 0.5 1 d D . P . .
H52A H 0.7776 0.6621 -0.0510 0.066 Uiso 0.5 1 calc R . P . .
H52B H 0.6992 0.6405 -0.0254 0.066 Uiso 0.5 1 calc R . P . .
H52C H 0.6962 0.6380 -0.1085 0.066 Uiso 0.5 1 calc R . P . .
O11 O 0.7448(16) 0.4763(6) -0.0516(11) 0.163(11) Uani 0.5 1 d D . P . .
N12 N 0.7654(8) 0.5745(5) -0.0499(5) 0.050(4) Uani 0.5 1 d D . P . .
C54 C 0.8553(9) 0.5680(8) -0.0299(11) 0.086(9) Uani 0.5 1 d D . P . .
H54A H 0.8814 0.6071 -0.0262 0.129 Uiso 0.5 1 calc R . P . .
H54B H 0.8716 0.5447 -0.0665 0.129 Uiso 0.5 1 calc R . P . .
H54C H 0.8737 0.5477 0.0163 0.129 Uiso 0.5 1 calc R . P . .
C53 C 0.7184(11) 0.5279(6) -0.0574(13) 0.092(8) Uani 0.5 1 d D U P . .
H53 H 0.6600 0.5336 -0.0680 0.110 Uiso 0.5 1 calc R . P . .
C56 C 0.4636(10) 0.7260(7) -0.1078(8) 0.107(5) Uani 1 1 d . . . . .
H56A H 0.5154 0.7488 -0.0949 0.160 Uiso 1 1 calc GR . . . .
H56B H 0.4300 0.7362 -0.0753 0.160 Uiso 1 1 calc GR . . . .
H56C H 0.4323 0.7354 -0.1572 0.160 Uiso 1 1 calc GR . . . .
C55 C 0.4816(13) 0.6669(8) -0.1025(10) 0.135(8) Uani 1 1 d . . . . .
N13 N 0.5000(12) 0.6169(7) -0.1028(10) 0.178(8) Uani 1 1 d . . . . .
O8W O 0.3161(14) 0.7025(10) 0.0145(16) 0.153(10) Uani 0.5 1 d . . P . .
O9W O 0.335(2) 0.608(3) -0.0484(16) 0.32(3) Uani 0.5 1 d . . P . .
O7W O 0.188(2) 0.6988(11) 0.0410(13) 0.184(14) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 O1 2.348(5) . ?
Gd1 O2 2.400(6) . ?
Gd1 O3 2.532(5) . ?
Gd1 O4 2.521(5) . ?
Gd1 O5 2.349(5) . ?
Gd1 O6 2.389(5) . ?
Gd1 O7 2.532(5) . ?
Gd1 O8 2.515(5) . ?
Gd1 O1W 2.360(5) . ?
Ni1 N1 1.992(8) . ?
Ni1 N9 2.013(7) . ?
Ni1 N10 2.033(7) . ?
Ni1 O5 2.030(6) . ?
Ni1 O6 2.017(5) . ?
Ni2 N2 2.000(8) 3_766 ?
Ni2 N7 2.021(7) . ?
Ni2 N8 2.009(7) . ?
Ni2 O1 2.042(6) . ?
Ni2 O2 2.014(5) . ?
Cr1 C1 2.035(8) . ?
Cr1 C2 2.055(10) . ?
Cr1 C3 2.042(8) . ?
Cr1 C4 2.083(11) . ?
Cr1 C5 2.076(9) . ?
Cr1 C6 2.058(9) . ?
C1 N1 1.158(10) . ?
C2 N3 1.177(11) . ?
C3 N2 1.160(10) . ?
C4 N4 1.159(13) . ?
C5 N5 1.139(11) . ?
C6 N6 1.156(11) . ?
C7 C12 1.410(11) . ?
C7 C38 1.378(13) . ?
C7 O2 1.336(9) . ?
C8 C9 1.420(13) . ?
C8 C35 1.389(11) . ?
C8 O1 1.332(9) . ?
C9 C10 1.389(11) . ?
C9 O4 1.381(10) . ?
C10 C33 1.386(13) . ?
C11 C16 1.394(11) . ?
C11 C23 1.403(12) . ?
C11 O5 1.331(9) . ?
C12 C40 1.375(11) . ?
C12 O3 1.373(10) . ?
C13 C14 1.385(12) . ?
C13 C23 1.380(11) . ?
C14 C15 1.370(13) . ?
C15 C16 1.421(12) . ?
C16 C17 1.453(13) . ?
C17 N10 1.286(11) . ?
C18 C19 1.381(11) . ?
C18 C20 1.402(12) . ?
C18 O7 1.385(10) . ?
C19 C31 1.381(14) . ?
C20 C29 1.388(12) . ?
C20 O6 1.337(9) . ?
C21 O7 1.443(11) . ?
C22 O3 1.434(10) . ?
C23 O8 1.402(9) . ?
C24 C25 1.508(14) . ?
C24 N10 1.473(12) . ?
C25 C26 1.522(13) . ?
C25 C27 1.544(14) . ?
C25 C42 1.534(14) . ?
C26 N9 1.477(11) . ?
C28 C29 1.468(13) . ?
C28 N9 1.290(11) . ?
C29 C30 1.412(12) . ?
C30 C31 1.346(14) . ?
C32 O4 1.445(11) . ?
C33 C34 1.369(14) . ?
C34 C35 1.416(12) . ?
C35 C36 1.478(13) . ?
C36 N7 1.276(11) . ?
C37 C38 1.447(13) . ?
C37 N8 1.283(10) . ?
C38 C39 1.420(12) . ?
C39 C48 1.342(14) . ?
C40 C48 1.377(14) . ?
C41 O8 1.456(10) . ?
C43 C45 1.525(13) . ?
C43 N7 1.482(12) . ?
C44 C45 1.529(14) . ?
C44 N8 1.485(12) . ?
C45 C46 1.512(15) . ?
C45 C47 1.545(14) . ?
N2 Ni2 2.000(8) 3_766 ?
N11 C49 1.24(2) . ?
N11 C50 1.42(3) . ?
N11 C51 1.36(2) . ?
O10 C51 1.36(2) . ?
C52 N12 1.437(8) . ?
O11 C53 1.242(9) . ?
N12 C54 1.454(8) . ?
N12 C53 1.299(8) . ?
C56 C55 1.37(2) . ?
C55 N13 1.17(2) . ?

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
O1 Gd1 O2 64.08(18) . . ?
O1 Gd1 O3 125.19(19) . . ?
O1 Gd1 O4 64.83(19) . . ?
O1 Gd1 O5 134.09(18) . . ?
O1 Gd1 O6 126.01(18) . . ?
O1 Gd1 O7 72.07(18) . . ?
O1 Gd1 O8 78.42(18) . . ?
O1 Gd1 O1W 111.2(2) . . ?
O2 Gd1 O3 62.97(18) . . ?
O2 Gd1 O4 123.78(18) . . ?
O2 Gd1 O7 111.36(19) . . ?
O2 Gd1 O8 72.96(19) . . ?
O4 Gd1 O3 143.99(18) . . ?
O4 Gd1 O7 72.51(19) . . ?
O5 Gd1 O2 124.13(18) . . ?
O5 Gd1 O3 71.00(18) . . ?
O5 Gd1 O4 79.33(18) . . ?
O5 Gd1 O6 63.72(18) . . ?
O5 Gd1 O7 124.42(19) . . ?
O5 Gd1 O8 64.98(18) . . ?
O5 Gd1 O1W 114.7(2) . . ?
O6 Gd1 O2 160.08(18) . . ?
O6 Gd1 O3 108.70(18) . . ?
O6 Gd1 O4 74.15(19) . . ?
O6 Gd1 O7 62.91(18) . . ?
O6 Gd1 O8 123.80(18) . . ?
O7 Gd1 O3 141.95(19) . . ?
O8 Gd1 O3 73.82(18) . . ?
O8 Gd1 O4 75.42(19) . . ?
O8 Gd1 O7 143.25(18) . . ?
O1W Gd1 O2 79.0(2) . . ?
O1W Gd1 O3 71.2(2) . . ?
O1W Gd1 O4 142.1(2) . . ?
O1W Gd1 O6 81.2(2) . . ?
O1W Gd1 O7 70.8(2) . . ?
O1W Gd1 O8 142.3(2) . . ?
N1 Ni1 N9 92.8(3) . . ?
N1 Ni1 N10 91.8(3) . . ?
N1 Ni1 O5 114.8(3) . . ?
N1 Ni1 O6 101.7(3) . . ?
N9 Ni1 N10 96.4(3) . . ?
N9 Ni1 O5 151.6(2) . . ?
N9 Ni1 O6 92.3(3) . . ?
O5 Ni1 N10 89.6(3) . . ?
O6 Ni1 N10 163.6(3) . . ?
O6 Ni1 O5 76.3(2) . . ?
N2 Ni2 N7 92.1(3) 3_766 . ?
N2 Ni2 N8 94.8(3) 3_766 . ?
N2 Ni2 O1 114.7(3) 3_766 . ?
N2 Ni2 O2 102.5(3) 3_766 . ?
N7 Ni2 O1 89.5(3) . . ?
N8 Ni2 N7 96.0(3) . . ?
N8 Ni2 O1 149.8(3) . . ?
N8 Ni2 O2 91.2(3) . . ?
O2 Ni2 N7 163.1(3) . . ?
O2 Ni2 O1 76.8(2) . . ?
C1 Cr1 C2 87.6(3) . . ?
C1 Cr1 C3 91.2(3) . . ?
C1 Cr1 C4 89.2(3) . . ?
C1 Cr1 C5 179.1(3) . . ?
C1 Cr1 C6 89.7(3) . . ?
C2 Cr1 C4 176.2(4) . . ?
C2 Cr1 C5 93.0(3) . . ?
C2 Cr1 C6 90.9(3) . . ?
C3 Cr1 C2 86.6(3) . . ?
C3 Cr1 C4 95.4(3) . . ?
C3 Cr1 C5 88.2(3) . . ?
C3 Cr1 C6 177.3(3) . . ?
C5 Cr1 C4 90.3(4) . . ?
C6 Cr1 C4 87.2(4) . . ?
C6 Cr1 C5 90.9(4) . . ?
N1 C1 Cr1 173.8(7) . . ?
N3 C2 Cr1 173.0(7) . . ?
N2 C3 Cr1 169.8(7) . . ?
N4 C4 Cr1 172.6(9) . . ?
N5 C5 Cr1 177.7(8) . . ?
N6 C6 Cr1 177.5(9) . . ?
C38 C7 C12 117.7(7) . . ?
O2 C7 C12 117.2(8) . . ?
O2 C7 C38 125.1(7) . . ?
C35 C8 C9 117.5(8) . . ?
O1 C8 C9 117.9(7) . . ?
O1 C8 C35 124.5(9) . . ?
C10 C9 C8 121.7(8) . . ?
O4 C9 C8 114.3(7) . . ?
O4 C9 C10 124.0(9) . . ?
C33 C10 C9 119.6(9) . . ?
C16 C11 C23 117.6(7) . . ?
O5 C11 C16 123.7(8) . . ?
O5 C11 C23 118.7(7) . . ?
C40 C12 C7 122.1(8) . . ?
O3 C12 C7 114.0(7) . . ?
O3 C12 C40 123.9(8) . . ?
C23 C13 C14 118.4(9) . . ?
C15 C14 C13 120.9(8) . . ?
C14 C15 C16 120.5(9) . . ?
C11 C16 C15 119.5(9) . . ?
C11 C16 C17 124.1(8) . . ?
C15 C16 C17 116.2(8) . . ?
N10 C17 C16 127.3(8) . . ?
C19 C18 C20 121.4(9) . . ?
C19 C18 O7 124.9(8) . . ?
O7 C18 C20 113.7(7) . . ?
C31 C19 C18 119.6(9) . . ?
C29 C20 C18 117.6(7) . . ?
O6 C20 C18 117.2(8) . . ?
O6 C20 C29 125.2(8) . . ?
C13 C23 C11 123.0(8) . . ?
C13 C23 O8 122.9(8) . . ?
O8 C23 C11 114.0(6) . . ?
N10 C24 C25 112.8(8) . . ?
C24 C25 C26 112.7(9) . . ?
C24 C25 C27 112.1(9) . . ?
C24 C25 C42 106.7(9) . . ?
C26 C25 C27 109.6(9) . . ?
C26 C25 C42 105.4(9) . . ?
C42 C25 C27 110.1(10) . . ?
N9 C26 C25 114.2(8) . . ?
N9 C28 C29 127.5(9) . . ?
C20 C29 C28 124.1(8) . . ?
C20 C29 C30 120.3(9) . . ?
C30 C29 C28 115.7(9) . . ?
C31 C30 C29 120.5(10) . . ?
C30 C31 C19 120.6(8) . . ?
C34 C33 C10 120.0(9) . . ?
C33 C34 C35 121.1(9) . . ?
C8 C35 C34 120.1(9) . . ?
C8 C35 C36 123.3(8) . . ?
C34 C35 C36 116.5(8) . . ?
N7 C36 C35 126.9(8) . . ?
N8 C37 C38 127.3(9) . . ?
C7 C38 C37 124.0(8) . . ?
C7 C38 C39 119.0(9) . . ?
C39 C38 C37 116.9(9) . . ?
C48 C39 C38 121.8(10) . . ?
C12 C40 C48 119.2(9) . . ?
N7 C43 C45 113.1(7) . . ?
N8 C44 C45 113.6(9) . . ?
C43 C45 C44 110.4(8) . . ?
C43 C45 C47 106.4(8) . . ?
C44 C45 C47 106.1(10) . . ?
C46 C45 C43 112.0(10) . . ?
C46 C45 C44 111.1(9) . . ?
C46 C45 C47 110.6(9) . . ?
C39 C48 C40 120.2(9) . . ?
C1 N1 Ni1 166.8(7) . . ?
C3 N2 Ni2 166.4(7) . 3_766 ?
C36 N7 Ni2 127.1(7) . . ?
C36 N7 C43 115.0(7) . . ?
C43 N7 Ni2 117.7(6) . . ?
C37 N8 Ni2 125.2(7) . . ?
C37 N8 C44 116.0(8) . . ?
C44 N8 Ni2 118.6(6) . . ?
C26 N9 Ni1 120.1(6) . . ?
C28 N9 Ni1 124.6(7) . . ?
C28 N9 C26 115.2(8) . . ?
C17 N10 Ni1 126.1(6) . . ?
C17 N10 C24 116.1(7) . . ?
C24 N10 Ni1 117.5(6) . . ?
C49 N11 C50 121(2) . . ?
C49 N11 C51 134(3) . . ?
C51 N11 C50 105(2) . . ?
Ni2 O1 Gd1 108.4(2) . . ?
C8 O1 Gd1 123.4(5) . . ?
C8 O1 Ni2 128.1(5) . . ?
Ni2 O2 Gd1 107.4(2) . . ?
C7 O2 Gd1 122.0(5) . . ?
C7 O2 Ni2 126.1(5) . . ?
C12 O3 Gd1 117.3(4) . . ?
C12 O3 C22 116.4(6) . . ?
C22 O3 Gd1 126.3(5) . . ?
C9 O4 Gd1 117.2(5) . . ?
C9 O4 C32 116.0(7) . . ?
C32 O4 Gd1 126.8(5) . . ?
Ni1 O5 Gd1 108.5(2) . . ?
C11 O5 Gd1 122.1(5) . . ?
C11 O5 Ni1 128.7(5) . . ?
Ni1 O6 Gd1 107.5(2) . . ?
C20 O6 Gd1 124.2(5) . . ?
C20 O6 Ni1 126.0(5) . . ?
C18 O7 Gd1 118.9(5) . . ?
C18 O7 C21 116.6(7) . . ?
C21 O7 Gd1 124.5(5) . . ?
C23 O8 Gd1 115.9(5) . . ?
C23 O8 C41 115.7(6) . . ?
C41 O8 Gd1 128.2(5) . . ?
N11 C51 O10 114.9(18) . . ?
C52 N12 C54 117.8(8) . . ?
C53 N12 C52 122.5(8) . . ?
C53 N12 C54 119.7(8) . . ?
O11 C53 N12 124.3(13) . . ?
N13 C55 C56 174(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1537599'
_audit_update_record             
;
2017-03-16 deposited with the CCDC.
2017-04-24 downloaded from the CCDC.
;
_audit_creation_date             2017-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C96 H100 Cr2 N20 Ni4 O18 Tb2, 2(C3 N O), 12(O), C3 H7 N O'
_chemical_formula_sum            'C105 H145 Cr2 N23 Ni4 O33 Tb2'
_chemical_formula_weight         2914.11
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.838(3)
_cell_length_b                   22.752(5)
_cell_length_c                   19.315(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90
_cell_volume                     7137(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25145
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      31.5074
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.711
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8547
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.497
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      163.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21825
_reflns_number_total             23695
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.452
_refine_diff_density_min         -3.064
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         23695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.170
_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)+(0.0654P)²+43.7501P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2180
_refine_special_details          
;
 ?
;
_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. Others
 Sof(C49)=Sof(C50)=Sof(C51)=1-FVAR(1)
 Sof(C49A)=Sof(C50A)=Sof(C51A)=FVAR(1)
 Fixed Sof: O4W(0.5) O8WA(0.5) O8W(0.5) O6W(0.5) C52(0.5) H52A(0.5) H52B(0.5)
 H52C(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) O9(0.5) C54(0.5) H54(0.5)
 N12(0.5)
3.a Rotating group:
 O1W(H1WA,H1WB)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C43(H43A,H43B), C44(H44A,H44B)
3.c Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C)
3.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C15(H15), C17(H17), C19(H19), C28(H28),
 C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40),
  C48(H48), C54(H54)
3.e Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.99519(2) 0.49827(2) 0.28943(2) 0.02685(7) Uani 1 1 d . . . . .
Ni1 Ni 0.78228(5) 0.53494(3) 0.23751(4) 0.03229(15) Uani 1 1 d . . . . .
Ni2 Ni 1.20784(5) 0.46325(4) 0.33590(5) 0.0418(2) Uani 1 1 d . . . . .
Cr1 Cr 0.70369(5) 0.65915(4) 0.43213(5) 0.02934(18) Uani 1 1 d . . . . .
C1 C 0.7404(3) 0.6017(2) 0.3651(3) 0.0316(10) Uani 1 1 d . . . . .
C2 C 0.8207(4) 0.6938(2) 0.4586(3) 0.0308(10) Uani 1 1 d . . . . .
C3 C 0.7448(3) 0.6026(2) 0.5166(3) 0.0336(11) Uani 1 1 d . . . . .
C4 C 0.5860(4) 0.6247(3) 0.4059(5) 0.0533(18) Uani 1 1 d . . . . .
C5 C 0.6696(4) 0.7168(3) 0.5023(4) 0.0403(13) Uani 1 1 d . . . . .
C6 C 0.6660(4) 0.7177(3) 0.3474(4) 0.0442(15) Uani 1 1 d . . . . .
C7 C 1.1523(4) 0.5872(3) 0.3503(3) 0.0342(11) Uani 1 1 d . . . . .
C8 C 1.0838(5) 0.3952(3) 0.2187(4) 0.0475(18) Uani 1 1 d . . . . .
C9 C 1.0053(5) 0.3912(3) 0.1712(4) 0.0435(15) Uani 1 1 d . . . . .
C10 C 0.9835(6) 0.3467(3) 0.1201(5) 0.057(2) Uani 1 1 d . . . . .
H10 H 0.9293 0.3451 0.0893 0.068 Uiso 1 1 calc R . . . .
C11 C 0.9069(4) 0.6005(2) 0.1772(3) 0.0302(10) Uani 1 1 d . . . . .
C12 C 1.0880(4) 0.6288(3) 0.3451(3) 0.0326(11) Uani 1 1 d . . . . .
C13 C 1.0083(5) 0.6498(3) 0.1273(4) 0.0414(14) Uani 1 1 d . . . . .
H13 H 1.0624 0.6515 0.1213 0.050 Uiso 1 1 calc R . . . .
C14 C 0.9510(5) 0.6925(3) 0.0972(4) 0.0493(17) Uani 1 1 d . . . . .
H14 H 0.9658 0.7237 0.0704 0.059 Uiso 1 1 calc R . . . .
C15 C 0.8728(5) 0.6897(3) 0.1060(4) 0.0494(17) Uani 1 1 d . . . . .
H15 H 0.8339 0.7192 0.0851 0.059 Uiso 1 1 calc R . . . .
C16 C 0.8493(4) 0.6436(3) 0.1455(4) 0.0389(13) Uani 1 1 d . . . . .
C17 C 0.7633(5) 0.6413(3) 0.1461(4) 0.0514(17) Uani 1 1 d . . . . .
H17 H 0.7300 0.6730 0.1230 0.062 Uiso 1 1 calc R . . . .
C18 C 0.8982(5) 0.3698(3) 0.3061(3) 0.0415(14) Uani 1 1 d . . . . .
C19 C 0.8820(6) 0.3100(3) 0.3085(4) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.9256 0.2828 0.3257 0.068 Uiso 1 1 calc R . . . .
C20 C 0.8352(4) 0.4112(3) 0.2805(3) 0.0367(12) Uani 1 1 d . . . . .
C21 C 1.0387(5) 0.3597(3) 0.3768(5) 0.058(2) Uani 1 1 d . . . . .
H21A H 1.0166 0.3210 0.3840 0.088 Uiso 1 1 calc R . . . .
H21B H 1.0571 0.3799 0.4231 0.088 Uiso 1 1 calc R . . . .
H21C H 1.0854 0.3549 0.3559 0.088 Uiso 1 1 calc R . . . .
C22 C 0.9502(4) 0.6377(3) 0.3547(5) 0.053(2) Uani 1 1 d . . . . .
H22A H 0.9727 0.6766 0.3704 0.080 Uiso 1 1 calc R . . . .
H22B H 0.9337 0.6183 0.3941 0.080 Uiso 1 1 calc R . . . .
H22C H 0.9021 0.6418 0.3134 0.080 Uiso 1 1 calc R . . . .
C23 C 0.9857(4) 0.6045(2) 0.1665(3) 0.0307(10) Uani 1 1 d . . . . .
C24 C 0.6382(5) 0.6107(4) 0.1651(5) 0.064(2) Uani 1 1 d . . . . .
H24A H 0.6182 0.6421 0.1294 0.077 Uiso 1 1 calc R . . . .
H24B H 0.6300 0.6242 0.2115 0.077 Uiso 1 1 calc R . . . .
C25 C 0.5860(4) 0.5558(5) 0.1414(5) 0.066(3) Uani 1 1 d . . . . .
C26 C 0.5987(5) 0.5106(4) 0.2017(4) 0.0559(19) Uani 1 1 d . . . . .
H26A H 0.5896 0.5300 0.2448 0.067 Uiso 1 1 calc R . . . .
H26B H 0.5567 0.4794 0.1870 0.067 Uiso 1 1 calc R . . . .
C27 C 0.6039(6) 0.5282(6) 0.0741(5) 0.086(4) Uani 1 1 d . . . . .
H27A H 0.6623 0.5175 0.0846 0.129 Uiso 1 1 calc R . . . .
H27B H 0.5908 0.5567 0.0346 0.129 Uiso 1 1 calc R . . . .
H27C H 0.5700 0.4929 0.0602 0.129 Uiso 1 1 calc R . . . .
C28 C 0.6820(5) 0.4277(4) 0.2315(4) 0.0528(18) Uani 1 1 d . . . . .
H28 H 0.6300 0.4088 0.2216 0.063 Uiso 1 1 calc R . . . .
C29 C 0.7533(5) 0.3905(3) 0.2568(4) 0.0484(17) Uani 1 1 d . . . . .
C30 C 0.7367(6) 0.3295(4) 0.2610(5) 0.065(2) Uani 1 1 d . . . . .
H30 H 0.6815 0.3158 0.2471 0.077 Uiso 1 1 calc R . . . .
C31 C 0.8002(6) 0.2902(4) 0.2851(5) 0.069(3) Uani 1 1 d . . . . .
H31 H 0.7886 0.2494 0.2860 0.082 Uiso 1 1 calc R . . . .
C32 C 0.8774(6) 0.4396(4) 0.1226(4) 0.063(2) Uani 1 1 d . . . . .
H32A H 0.8899 0.4405 0.0759 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.8480 0.4756 0.1288 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.8429 0.4054 0.1249 0.094 Uiso 1 1 calc GR . . . .
C33 C 1.0411(6) 0.3048(3) 0.1144(5) 0.062(2) Uani 1 1 d . . . . .
H33 H 1.0271 0.2742 0.0798 0.074 Uiso 1 1 calc R . . . .
C34 C 1.1180(7) 0.3084(3) 0.1593(5) 0.071(3) Uani 1 1 d . . . . .
H34 H 1.1569 0.2791 0.1555 0.085 Uiso 1 1 calc R . . . .
C35 C 1.1446(6) 0.3542(3) 0.2126(5) 0.057(2) Uani 1 1 d . . . . .
C36 C 1.2288(6) 0.3570(3) 0.2522(5) 0.062(2) Uani 1 1 d . . . . .
H36 H 1.2625 0.3256 0.2441 0.074 Uiso 1 1 calc R . . . .
C37 C 1.3059(5) 0.5723(4) 0.3720(5) 0.062(2) Uani 1 1 d . . . . .
H37 H 1.3576 0.5918 0.3845 0.074 Uiso 1 1 calc R . . . .
C38 C 1.2336(4) 0.6089(3) 0.3626(4) 0.0494(17) Uani 1 1 d . . . . .
C39 C 1.2454(5) 0.6711(4) 0.3673(5) 0.063(2) Uani 1 1 d . . . . .
H39 H 1.2997 0.6861 0.3752 0.075 Uiso 1 1 calc R . . . .
C40 C 1.1024(5) 0.6880(3) 0.3501(4) 0.0474(16) Uani 1 1 d . . . . .
H40 H 1.0577 0.7145 0.3461 0.057 Uiso 1 1 calc R . . . .
C41 C 1.1140(5) 0.5547(4) 0.1760(5) 0.057(2) Uani 1 1 d . . . . .
H41A H 1.1024 0.5567 0.1236 0.085 Uiso 1 1 calc GR . . . .
H41B H 1.1413 0.5173 0.1929 0.085 Uiso 1 1 calc GR . . . .
H41C H 1.1501 0.5873 0.1975 0.085 Uiso 1 1 calc GR . . . .
C42 C 0.4942(5) 0.5744(6) 0.1263(7) 0.097(4) Uani 1 1 d . . . . .
H42A H 0.4843 0.5914 0.1698 0.146 Uiso 1 1 calc R . . . .
H42B H 0.4590 0.5399 0.1117 0.146 Uiso 1 1 calc R . . . .
H42C H 0.4817 0.6037 0.0876 0.146 Uiso 1 1 calc R . . . .
C43 C 1.3531(5) 0.3881(4) 0.3276(7) 0.078(3) Uani 1 1 d . . . . .
H43A H 1.3730 0.3575 0.2998 0.094 Uiso 1 1 calc R . . . .
H43B H 1.3628 0.3738 0.3775 0.094 Uiso 1 1 calc R . . . .
C44 C 1.3904(5) 0.4880(4) 0.3854(8) 0.089(4) Uani 1 1 d . . . . .
H44A H 1.3982 0.4674 0.4319 0.107 Uiso 1 1 calc R . . . .
H44B H 1.4328 0.5192 0.3920 0.107 Uiso 1 1 calc R . . . .
C45 C 1.4029(6) 0.4435(5) 0.3279(8) 0.098(4) Uani 1 1 d . . . . .
C46 C 1.3881(9) 0.4734(6) 0.2569(10) 0.143(8) Uani 1 1 d . . . . .
H46A H 1.3299 0.4843 0.2399 0.214 Uiso 1 1 calc R . . . .
H46B H 1.4024 0.4466 0.2223 0.214 Uiso 1 1 calc R . . . .
H46C H 1.4223 0.5088 0.2619 0.214 Uiso 1 1 calc R . . . .
C47 C 1.4967(7) 0.4271(7) 0.3552(11) 0.147(8) Uani 1 1 d . . . . .
H47A H 1.5110 0.3990 0.3220 0.220 Uiso 1 1 calc R . . . .
H47B H 1.5076 0.4095 0.4031 0.220 Uiso 1 1 calc R . . . .
H47C H 1.5301 0.4627 0.3575 0.220 Uiso 1 1 calc R . . . .
C48 C 1.1820(5) 0.7098(3) 0.3608(5) 0.059(2) Uani 1 1 d . . . . .
H48 H 1.1919 0.7509 0.3637 0.071 Uiso 1 1 calc R . . . .
C49 C 1.2801(14) 0.6508(13) 0.5626(11) 0.098(9) Uani 0.539(15) 1 d . . P . .
C49A C 1.2042(18) 0.6477(11) 0.5397(11) 0.088(10) Uani 0.461(15) 1 d . . P . .
C50 C 1.261(3) 0.5484(17) 0.5598(18) 0.147(16) Uani 0.539(15) 1 d . . P . .
C50A C 1.3101(11) 0.557(2) 0.5670(19) 0.113(16) Uani 0.461(15) 1 d . . P . .
C51 C 1.1612(7) 0.5448(7) 0.5331(7) 0.048(4) Uani 0.539(15) 1 d . . P . .
C51A C 1.1399(13) 0.6191(10) 0.5296(9) 0.064(6) Uani 0.461(15) 1 d . . P . .
N1 N 0.7625(4) 0.5731(2) 0.3243(3) 0.0427(12) Uani 1 1 d . . . . .
N2 N 0.8882(3) 0.7094(2) 0.4747(3) 0.0368(10) Uani 1 1 d . . . . .
N3 N 0.7709(4) 0.5750(3) 0.5678(4) 0.0523(16) Uani 1 1 d . . . . .
N4 N 0.5188(5) 0.6090(5) 0.3894(7) 0.110(4) Uani 1 1 d . . . . .
N5 N 0.6494(4) 0.7473(3) 0.5418(4) 0.0586(17) Uani 1 1 d . . . . .
N6 N 0.6440(5) 0.7490(4) 0.2992(4) 0.069(2) Uani 1 1 d . . . . .
N7 N 1.2652(4) 0.3960(3) 0.2972(4) 0.0586(19) Uani 1 1 d . . . . .
N8 N 1.3074(4) 0.5155(3) 0.3652(5) 0.066(2) Uani 1 1 d . . . . .
N9 N 0.6811(4) 0.4832(3) 0.2209(3) 0.0445(13) Uani 1 1 d . . . . .
N10 N 0.7269(3) 0.6022(3) 0.1735(3) 0.0462(13) Uani 1 1 d . . . . .
N11 N 1.2200(5) 0.5926(7) 0.5464(4) 0.097(4) Uani 1 1 d . . . . .
O1 O 1.0997(3) 0.43921(19) 0.2678(2) 0.0391(10) Uani 1 1 d . . . . .
O2 O 1.1328(3) 0.53064(18) 0.3429(2) 0.0361(9) Uani 1 1 d . . . . .
O3 O 1.0119(3) 0.60283(18) 0.3347(2) 0.0351(9) Uani 1 1 d . . . . .
O4 O 0.9528(3) 0.43571(19) 0.1787(2) 0.0432(10) Uani 1 1 d . . . . .
O5 O 0.8908(2) 0.55628(16) 0.2170(2) 0.0298(8) Uani 1 1 d . . . . .
O6 O 0.8564(3) 0.46753(17) 0.2796(2) 0.0321(8) Uani 1 1 d . . . . .
O7 O 0.9752(3) 0.39411(17) 0.3288(2) 0.0372(9) Uani 1 1 d . . . . .
O8 O 1.0379(3) 0.55853(18) 0.1967(2) 0.0359(9) Uani 1 1 d . . . . .
O10 O 1.0856(4) 0.5682(3) 0.5169(3) 0.0698(18) Uani 1 1 d . . . . .
O1W O 0.9959(4) 0.4998(2) 0.4101(3) 0.0496(12) Uani 1 1 d . . . . .
H1WA H 1.0419 0.5156 0.4356 0.074 Uiso 1 1 d GR . . . .
H1WB H 0.9923 0.4638 0.4251 0.074 Uiso 1 1 d GR . . . .
O2W O 0.4785(10) 0.7838(18) 0.2241(10) 0.46(3) Uani 1 1 d . . . . .
O3W O 0.6038(12) 0.3241(8) -0.2569(10) 0.248(11) Uani 1 1 d . . . . .
O4W O 0.7033(13) 0.3853(17) -0.174(2) 0.26(2) Uani 0.5 1 d . . P . .
O7W O 0.5304(12) 0.7523(5) 0.1236(13) 0.289(13) Uani 1 1 d . . . . .
O5W O 0.4333(12) 0.8306(12) -0.0033(13) 0.313(14) Uani 1 1 d . . . . .
O8WA O 0.1718(16) 0.6865(13) 0.0385(11) 0.137(9) Uani 0.5 1 d . . P . .
O8W O 0.274(4) 0.693(2) 0.045(2) 0.39(4) Uani 0.5 1 d . . P . .
O6W O 0.4895(16) 0.669(3) -0.0983(12) 0.38(4) Uani 0.5 1 d . . P . .
C52 C 0.7308(17) 0.6300(12) -0.0642(15) 0.103(8) Uiso 0.5 1 d . . P . .
H52A H 0.7670 0.6645 -0.0557 0.155 Uiso 0.5 1 calc R . P . .
H52B H 0.6938 0.6318 -0.0327 0.155 Uiso 0.5 1 calc R . P . .
H52C H 0.6983 0.6296 -0.1144 0.155 Uiso 0.5 1 calc R . P . .
C53 C 0.7519(19) 0.5006(12) -0.0539(17) 0.110(9) Uiso 0.5 1 d . . P . .
H53A H 0.7965 0.4717 -0.0413 0.165 Uiso 0.5 1 calc R . P . .
H53B H 0.7198 0.4943 -0.1036 0.165 Uiso 0.5 1 calc R . P . .
H53C H 0.7161 0.4961 -0.0217 0.165 Uiso 0.5 1 calc R . P . .
O9 O 0.9326(15) 0.5247(11) -0.0154(13) 0.139(8) Uiso 0.5 1 d . . P . .
C54 C 0.8823(12) 0.5635(9) -0.0260(10) 0.068(5) Uiso 0.5 1 d . . P . .
H54 H 0.9067 0.6014 -0.0205 0.082 Uiso 0.5 1 calc R . P . .
N12 N 0.7905(18) 0.5660(13) -0.0458(15) 0.133(9) Uiso 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Tb1 O1 2.337(4) . ?
Tb1 O2 2.391(4) . ?
Tb1 O3 2.525(4) . ?
Tb1 O4 2.511(5) . ?
Tb1 O5 2.343(4) . ?
Tb1 O6 2.399(4) . ?
Tb1 O7 2.538(4) . ?
Tb1 O8 2.508(4) . ?
Tb1 O1W 2.327(5) . ?
Ni1 N1 1.992(6) . ?
Ni1 N9 2.026(6) . ?
Ni1 N10 2.032(6) . ?
Ni1 O5 2.029(4) . ?
Ni1 O6 2.008(4) . ?
Ni2 N3 1.997(6) 3_766 ?
Ni2 N7 2.054(7) . ?
Ni2 N8 2.011(7) . ?
Ni2 O1 2.020(5) . ?
Ni2 O2 2.014(4) . ?
Cr1 C1 2.047(6) . ?
Cr1 C2 2.057(6) . ?
Cr1 C3 2.049(6) . ?
Cr1 C4 2.066(7) . ?
Cr1 C5 2.072(7) . ?
Cr1 C6 2.074(7) . ?
C1 N1 1.156(8) . ?
C2 N2 1.153(7) . ?
C3 N3 1.157(8) . ?
C4 N4 1.149(10) . ?
C5 N5 1.149(9) . ?
C6 N6 1.154(9) . ?
C7 C12 1.421(8) . ?
C7 C38 1.415(9) . ?
C7 O2 1.326(7) . ?
C8 C9 1.398(11) . ?
C8 C35 1.413(9) . ?
C8 O1 1.357(8) . ?
C9 C10 1.394(10) . ?
C9 O4 1.378(7) . ?
C10 H10 0.9500 . ?
C10 C33 1.385(11) . ?
C11 C16 1.402(7) . ?
C11 C23 1.399(8) . ?
C11 O5 1.335(6) . ?
C12 C40 1.369(9) . ?
C12 O3 1.377(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(9) . ?
C13 C23 1.390(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.415(9) . ?
C16 C17 1.451(10) . ?
C17 H17 0.9500 . ?
C17 N10 1.273(9) . ?
C18 C19 1.392(9) . ?
C18 C20 1.408(9) . ?
C18 O7 1.371(8) . ?
C19 H19 0.9500 . ?
C19 C31 1.405(13) . ?
C20 C29 1.415(9) . ?
C20 O6 1.331(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O7 1.446(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O3 1.439(7) . ?
C23 O8 1.392(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(14) . ?
C24 N10 1.473(9) . ?
C25 C26 1.525(12) . ?
C25 C27 1.545(14) . ?
C25 C42 1.553(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N9 1.477(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.444(12) . ?
C28 N9 1.279(10) . ?
C29 C30 1.421(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(13) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 O4 1.438(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.357(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.450(13) . ?
C35 C36 1.423(13) . ?
C36 H36 0.9500 . ?
C36 N7 1.280(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.446(11) . ?
C37 N8 1.300(11) . ?
C38 C39 1.428(11) . ?
C39 H39 0.9500 . ?
C39 C48 1.365(12) . ?
C40 H40 0.9500 . ?
C40 C48 1.391(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 O8 1.441(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.514(15) . ?
C43 N7 1.451(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.558(19) . ?
C44 N8 1.487(11) . ?
C45 C46 1.491(19) . ?
C45 C47 1.572(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C49 C49A 1.24(3) . ?
C49 N11 1.65(3) . ?
C49A C51A 1.23(3) . ?
C49A N11 1.28(3) . ?
C50 C50A 0.82(6) . ?
C50 C51 1.62(6) . ?
C50 N11 1.21(4) . ?
C50A N11 1.67(3) . ?
C51 C51A 1.72(3) . ?
C51 N11 1.447(17) . ?
C51 O10 1.338(14) . ?
C51A N11 1.43(2) . ?
C51A O10 1.46(2) . ?
N3 Ni2 1.998(6) 3_766 ?
O1W H1WA 0.8779 . ?
O1W H1WB 0.8775 . ?
O8WA O8W 1.70(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 N12 1.75(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 N12 1.62(4) . ?
O9 C54 1.20(3) . ?
C54 H54 0.9500 . ?
C54 N12 1.49(3) . ?

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
O1 Tb1 O2 64.21(16) . . ?
O1 Tb1 O3 125.69(15) . . ?
O1 Tb1 O4 65.17(17) . . ?
O1 Tb1 O5 134.30(15) . . ?
O1 Tb1 O6 125.59(15) . . ?
O1 Tb1 O7 71.47(15) . . ?
O1 Tb1 O8 79.34(14) . . ?
O2 Tb1 O3 63.47(14) . . ?
O2 Tb1 O4 124.62(16) . . ?
O2 Tb1 O6 159.57(14) . . ?
O2 Tb1 O7 110.36(14) . . ?
O2 Tb1 O8 73.27(15) . . ?
O3 Tb1 O7 141.93(15) . . ?
O4 Tb1 O3 144.10(15) . . ?
O4 Tb1 O7 72.28(15) . . ?
O5 Tb1 O2 124.96(14) . . ?
O5 Tb1 O3 70.94(14) . . ?
O5 Tb1 O4 79.10(14) . . ?
O5 Tb1 O6 63.60(14) . . ?
O5 Tb1 O7 124.56(14) . . ?
O5 Tb1 O8 64.96(14) . . ?
O6 Tb1 O3 108.61(13) . . ?
O6 Tb1 O4 73.45(15) . . ?
O6 Tb1 O7 63.15(14) . . ?
O6 Tb1 O8 124.07(14) . . ?
O8 Tb1 O3 72.89(14) . . ?
O8 Tb1 O4 76.82(15) . . ?
O8 Tb1 O7 144.12(14) . . ?
O1W Tb1 O1 112.47(18) . . ?
O1W Tb1 O2 79.29(18) . . ?
O1W Tb1 O3 70.62(16) . . ?
O1W Tb1 O4 141.87(17) . . ?
O1W Tb1 O5 113.23(17) . . ?
O1W Tb1 O6 80.29(18) . . ?
O1W Tb1 O7 71.34(17) . . ?
O1W Tb1 O8 141.31(17) . . ?
N1 Ni1 N9 93.8(2) . . ?
N1 Ni1 N10 91.8(3) . . ?
N1 Ni1 O5 114.8(2) . . ?
N1 Ni1 O6 102.5(2) . . ?
N9 Ni1 N10 96.3(2) . . ?
N9 Ni1 O5 150.6(2) . . ?
O5 Ni1 N10 89.6(2) . . ?
O6 Ni1 N9 91.5(2) . . ?
O6 Ni1 N10 163.2(2) . . ?
O6 Ni1 O5 76.48(16) . . ?
N3 Ni2 N7 91.6(3) 3_766 . ?
N3 Ni2 N8 93.7(3) 3_766 . ?
N3 Ni2 O1 113.4(2) 3_766 . ?
N3 Ni2 O2 103.3(2) 3_766 . ?
N8 Ni2 N7 96.1(3) . . ?
N8 Ni2 O1 152.2(2) . . ?
N8 Ni2 O2 91.3(2) . . ?
O1 Ni2 N7 89.5(3) . . ?
O2 Ni2 N7 162.9(3) . . ?
O2 Ni2 O1 77.08(17) . . ?
C1 Cr1 C2 88.5(2) . . ?
C1 Cr1 C3 90.5(2) . . ?
C1 Cr1 C4 91.9(3) . . ?
C1 Cr1 C5 178.4(3) . . ?
C1 Cr1 C6 89.5(3) . . ?
C2 Cr1 C4 179.7(3) . . ?
C2 Cr1 C5 90.4(2) . . ?
C2 Cr1 C6 91.3(2) . . ?
C3 Cr1 C2 86.7(2) . . ?
C3 Cr1 C4 93.3(3) . . ?
C3 Cr1 C5 88.3(3) . . ?
C3 Cr1 C6 178.1(3) . . ?
C4 Cr1 C5 89.3(3) . . ?
C4 Cr1 C6 88.7(3) . . ?
C5 Cr1 C6 91.7(3) . . ?
N1 C1 Cr1 174.6(5) . . ?
N2 C2 Cr1 175.3(5) . . ?
N3 C3 Cr1 174.0(6) . . ?
N4 C4 Cr1 175.6(9) . . ?
N5 C5 Cr1 177.9(7) . . ?
N6 C6 Cr1 178.2(8) . . ?
C38 C7 C12 117.7(6) . . ?
O2 C7 C12 118.4(5) . . ?
O2 C7 C38 123.9(6) . . ?
C9 C8 C35 118.8(7) . . ?
O1 C8 C9 119.0(5) . . ?
O1 C8 C35 122.2(8) . . ?
C10 C9 C8 122.6(7) . . ?
O4 C9 C8 113.9(5) . . ?
O4 C9 C10 123.5(8) . . ?
C9 C10 H10 120.1 . . ?
C33 C10 C9 119.8(9) . . ?
C33 C10 H10 120.1 . . ?
C23 C11 C16 117.6(5) . . ?
O5 C11 C16 123.8(6) . . ?
O5 C11 C23 118.6(5) . . ?
C40 C12 C7 122.3(6) . . ?
C40 C12 O3 124.9(6) . . ?
O3 C12 C7 112.8(5) . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C23 119.2(7) . . ?
C23 C13 H13 120.4 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 119.7(6) . . ?
C11 C16 C17 123.2(6) . . ?
C15 C16 C17 116.9(6) . . ?
C16 C17 H17 115.9 . . ?
N10 C17 C16 128.3(6) . . ?
N10 C17 H17 115.9 . . ?
C19 C18 C20 122.0(7) . . ?
O7 C18 C19 124.2(7) . . ?
O7 C18 C20 113.8(5) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C31 119.2(8) . . ?
C31 C19 H19 120.4 . . ?
C18 C20 C29 118.0(6) . . ?
O6 C20 C18 118.0(6) . . ?
O6 C20 C29 123.9(6) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
C13 C23 C11 122.4(5) . . ?
C13 C23 O8 123.5(6) . . ?
O8 C23 C11 114.1(5) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
N10 C24 H24A 108.7 . . ?
N10 C24 H24B 108.7 . . ?
N10 C24 C25 114.4(7) . . ?
C24 C25 C27 111.1(8) . . ?
C24 C25 C42 107.4(9) . . ?
C26 C25 C24 111.7(7) . . ?
C26 C25 C27 110.5(9) . . ?
C26 C25 C42 105.1(7) . . ?
C27 C25 C42 110.9(8) . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
N9 C26 C25 114.1(7) . . ?
N9 C26 H26A 108.7 . . ?
N9 C26 H26B 108.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28 116.3 . . ?
N9 C28 H28 116.3 . . ?
N9 C28 C29 127.4(7) . . ?
C20 C29 C28 124.4(6) . . ?
C20 C29 C30 119.8(7) . . ?
C30 C29 C28 115.7(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C19 C31 H31 119.7 . . ?
C30 C31 C19 120.5(7) . . ?
C30 C31 H31 119.7 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
C10 C33 H33 120.7 . . ?
C34 C33 C10 118.6(8) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 118.0 . . ?
C33 C34 C35 124.1(7) . . ?
C35 C34 H34 118.0 . . ?
C8 C35 C34 116.1(9) . . ?
C8 C35 C36 124.5(8) . . ?
C36 C35 C34 119.3(7) . . ?
C35 C36 H36 115.6 . . ?
N7 C36 C35 128.8(7) . . ?
N7 C36 H36 115.6 . . ?
C38 C37 H37 116.6 . . ?
N8 C37 H37 116.6 . . ?
N8 C37 C38 126.8(7) . . ?
C7 C38 C37 124.4(7) . . ?
C7 C38 C39 118.0(7) . . ?
C39 C38 C37 117.6(7) . . ?
C38 C39 H39 118.7 . . ?
C48 C39 C38 122.7(7) . . ?
C48 C39 H39 118.7 . . ?
C12 C40 H40 119.8 . . ?
C12 C40 C48 120.4(7) . . ?
C48 C40 H40 119.8 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
C25 C42 H42A 109.5 . . ?
C25 C42 H42B 109.5 . . ?
C25 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 107.7 . . ?
C45 C43 H43A 108.8 . . ?
C45 C43 H43B 108.8 . . ?
N7 C43 H43A 108.8 . . ?
N7 C43 H43B 108.8 . . ?
N7 C43 C45 113.8(7) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
N8 C44 H44A 109.1 . . ?
N8 C44 H44B 109.1 . . ?
N8 C44 C45 112.4(10) . . ?
C43 C45 C44 111.4(8) . . ?
C43 C45 C47 108.1(9) . . ?
C44 C45 C47 103.2(12) . . ?
C46 C45 C43 114.7(14) . . ?
C46 C45 C44 109.8(10) . . ?
C46 C45 C47 109.0(10) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C48 C40 119.0(7) . . ?
C39 C48 H48 120.5 . . ?
C40 C48 H48 120.5 . . ?
C49A C49 N11 50.4(15) . . ?
C49 C49A C51A 150(3) . . ?
C49 C49A N11 81(3) . . ?
C51A C49A N11 69.5(16) . . ?
C50A C50 C51 166(5) . . ?
C50A C50 N11 109(6) . . ?
N11 C50 C51 59(2) . . ?
C50 C50A N11 43(4) . . ?
C50 C51 C51A 98.7(16) . . ?
N11 C51 C50 46.0(14) . . ?
N11 C51 C51A 52.8(10) . . ?
O10 C51 C50 153.5(18) . . ?
O10 C51 C51A 55.0(9) . . ?
O10 C51 N11 107.9(13) . . ?
C49A C51A C51 110(2) . . ?
C49A C51A N11 56.8(17) . . ?
C49A C51A O10 159(3) . . ?
N11 C51A C51 53.6(11) . . ?
N11 C51A O10 102.4(16) . . ?
O10 C51A C51 48.8(8) . . ?
C1 N1 Ni1 166.8(5) . . ?
C3 N3 Ni2 165.2(6) . 3_766 ?
C36 N7 Ni2 125.2(5) . . ?
C36 N7 C43 116.3(7) . . ?
C43 N7 Ni2 118.2(7) . . ?
C37 N8 Ni2 125.4(5) . . ?
C37 N8 C44 115.8(8) . . ?
C44 N8 Ni2 118.8(6) . . ?
C26 N9 Ni1 119.3(5) . . ?
C28 N9 Ni1 125.0(5) . . ?
C28 N9 C26 115.4(7) . . ?
C17 N10 Ni1 125.9(5) . . ?
C17 N10 C24 116.7(6) . . ?
C24 N10 Ni1 117.1(5) . . ?
C49 N11 C50A 82.6(17) . . ?
C49A N11 C49 48.1(16) . . ?
C49A N11 C50A 130.5(19) . . ?
C49A N11 C51 127.1(15) . . ?
C49A N11 C51A 53.7(15) . . ?
C50 N11 C49 110(3) . . ?
C50 N11 C49A 158(3) . . ?
C50 N11 C50A 28(3) . . ?
C50 N11 C51 75(3) . . ?
C50 N11 C51A 148(3) . . ?
C51 N11 C49 174.8(16) . . ?
C51 N11 C50A 102.3(17) . . ?
C51A N11 C49 101.5(17) . . ?
C51A N11 C50A 175.7(18) . . ?
C51A N11 C51 73.6(11) . . ?
Ni2 O1 Tb1 108.65(19) . . ?
C8 O1 Tb1 122.0(4) . . ?
C8 O1 Ni2 129.2(4) . . ?
Ni2 O2 Tb1 106.85(19) . . ?
C7 O2 Tb1 121.9(4) . . ?
C7 O2 Ni2 127.2(4) . . ?
C12 O3 Tb1 117.9(3) . . ?
C12 O3 C22 115.8(5) . . ?
C22 O3 Tb1 126.2(4) . . ?
C9 O4 Tb1 117.4(4) . . ?
C9 O4 C32 115.5(5) . . ?
C32 O4 Tb1 127.1(4) . . ?
Ni1 O5 Tb1 108.71(16) . . ?
C11 O5 Tb1 122.2(3) . . ?
C11 O5 Ni1 128.5(4) . . ?
Ni1 O6 Tb1 107.32(17) . . ?
C20 O6 Tb1 122.6(4) . . ?
C20 O6 Ni1 126.9(4) . . ?
C18 O7 Tb1 118.0(3) . . ?
C18 O7 C21 117.5(5) . . ?
C21 O7 Tb1 124.3(4) . . ?
C23 O8 Tb1 116.2(3) . . ?
C23 O8 C41 116.1(5) . . ?
C41 O8 Tb1 127.4(4) . . ?
C51 O10 C51A 76.1(11) . . ?
Tb1 O1W H1WA 109.8 . . ?
Tb1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 109.0 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N12 C52 H52A 109.5 . . ?
N12 C52 H52B 109.5 . . ?
N12 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
O9 C54 H54 112.5 . . ?
O9 C54 N12 135(2) . . ?
N12 C54 H54 112.5 . . ?
C53 N12 C52 124(2) . . ?
C54 N12 C52 126(2) . . ?
C54 N12 C53 111(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
