# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_13_CCDC_1406229
_database_code_depnum_ccdc_archive 'CCDC 1406229'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C90 H90 Br4 Dy2 N10 Ni2 O18, C84 H80 Br4 Dy2 N8 Ni2 O18, 4(Cl O4)'
_chemical_formula_sum            'C174 H170 Br8 Cl4 Dy4 N18 Ni4 O52'
_chemical_formula_weight         5011.19
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4199(5)
_cell_length_b                   19.4201(7)
_cell_length_c                   20.7033(15)
_cell_angle_alpha                88.220(6)
_cell_angle_beta                 85.020(6)
_cell_angle_gamma                84.859(6)
_cell_volume                     5352.1(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.340
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72585
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  2014ncs0568_info
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19517
_reflns_number_total             24304
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.645
_refine_diff_density_min         -3.194
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         24304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+5.6291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-C12
 1.49 with sigma of 0.02
3. Others
 Fixed Sof: O17(0.5) O15(0.5)
4.a Rotating group:
 O0AA(H0AB,H0AC)
4.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C17(H17), C21(H21), C1(H1), C11(H11), C22(H22), C23(H23),
 C26(H26), C8(H8), C0AA(H0AA), C3(H3), C4(H4), C16(H16), C3AA(H3AA), C24(H24),
 C42(H42), C45(H45), C51(H51), C54(H54), C57(H57), C66(H66), C70(H70), C77(H77),
  C80(H80), C81(H81), C83(H83), C94(H94), C95(H95), C102(H102), C104(H104),
 C112(H112), C113(H113), C115(H115), C119(H119), C129(H129), C135(H135),
 C151(H151), C153(H153), C159(H159), C161(H161), C163(H163)
4.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C4AA(H4AA,H4AB,H4AC), C32(H32A,H32B,H32C), C27(H27A,H27B,
 H27C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C59(H59A,H59B,H59C),
 C107(H10A,H10B,H10C), C128(H12A,H12B,H12C), C146(H14A,H14B,H14C), C2(H2A,H2B,
 H2C), C12(H12D,H12E,H12F), C13(H13A,H13B,H13C), C1E(H1EA,H1EB,H1EC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy2 Dy 0.45643(2) 0.13634(2) 0.57542(2) 0.02587(6) Uani 1 1 d . . . . .
Dy3 Dy 0.11378(2) 0.37352(2) 1.06380(2) 0.02923(6) Uani 1 1 d . . . . .
Br1 Br -0.09027(4) 0.24729(3) 0.72300(5) 0.0840(3) Uani 1 1 d . . . . .
Br4 Br 0.76418(6) 0.29240(3) 0.29628(4) 0.0746(2) Uani 1 1 d . . . . .
Br5 Br 0.32894(6) 0.42930(3) 1.39414(3) 0.0719(2) Uani 1 1 d . . . . .
Br8 Br -0.32588(5) 0.17796(3) 1.00382(3) 0.05779(16) Uani 1 1 d . . . . .
Ni9 Ni 0.61445(4) 0.00006(3) 0.50972(3) 0.02317(11) Uani 1 1 d . . . . .
Ni12 Ni 0.00789(4) 0.46067(3) 0.93433(3) 0.02600(12) Uani 1 1 d . . . . .
Cl2 Cl 0.63308(11) 0.34913(9) 0.76330(8) 0.0597(4) Uani 1 1 d . . . . .
Cl4 Cl 0.05762(16) -0.04456(13) 0.78312(10) 0.0856(6) Uani 1 1 d . . . . .
O1AA O 0.2290(3) 0.33089(17) 0.58954(19) 0.0467(9) Uani 1 1 d . . . . .
O4 O 0.5500(3) 0.22863(17) 0.60217(18) 0.0441(8) Uani 1 1 d . . . . .
O5 O -0.0436(5) -0.0367(6) 0.8044(3) 0.152(4) Uani 1 1 d . . . . .
O8 O 0.1426(3) 0.26331(19) 1.26044(18) 0.0497(9) Uani 1 1 d . . . . .
O10 O 0.4916(2) 0.21809(15) 0.47742(17) 0.0351(7) Uani 1 1 d . . . . .
O11 O 0.6957(4) 0.2928(3) 0.7831(3) 0.0968(18) Uani 1 1 d . . . . .
O13 O -0.0358(3) 0.30280(16) 1.09409(15) 0.0374(7) Uani 1 1 d . . . . .
C1AA C 1.0695(4) -0.1375(3) 0.4800(3) 0.0519(15) Uani 1 1 d . . . . .
H1AA H 1.1076 -0.0994 0.4685 0.062 Uiso 1 1 calc R . . . .
C17 C 0.4663(4) 0.5985(3) 0.9567(3) 0.0507(14) Uani 1 1 d . . . . .
H17 H 0.5148 0.5937 0.9877 0.061 Uiso 1 1 calc R . . . .
O20 O 0.5395(3) 0.3243(3) 0.7502(3) 0.0828(16) Uani 1 1 d . . . . .
C21 C 0.5167(5) -0.2191(3) 0.7677(3) 0.0613(17) Uani 1 1 d . . . . .
H21 H 0.5547 -0.2608 0.7787 0.074 Uiso 1 1 calc R . . . .
O24 O 0.1709(3) 0.33422(17) 1.15363(16) 0.0391(8) Uani 1 1 d . . . . .
O25 O 0.6921(2) -0.00550(15) 0.59096(15) 0.0311(7) Uani 1 1 d . . . . .
O28 O 0.5383(2) 0.10360(16) 0.66851(16) 0.0358(7) Uani 1 1 d . . . . .
O29 O 0.6193(4) 0.3952(3) 0.8155(3) 0.0958(19) Uani 1 1 d . . . . .
O32 O 0.3345(2) 0.21266(15) 0.60527(16) 0.0333(7) Uani 1 1 d . . . . .
C34 C 0.6096(6) 0.0202(3) 0.7678(3) 0.074(2) Uani 1 1 d . . . . .
H34A H 0.5619 0.0064 0.8034 0.110 Uiso 1 1 calc GR . . . .
H34B H 0.6775 0.0011 0.7760 0.110 Uiso 1 1 calc GR . . . .
H34C H 0.5916 0.0024 0.7269 0.110 Uiso 1 1 calc GR . . . .
C1 C 1.0647(4) -0.2562(3) 0.5114(3) 0.0526(15) Uani 1 1 d . . . . .
H1 H 1.0997 -0.2998 0.5202 0.063 Uiso 1 1 calc R . . . .
O3 O 0.2517(3) 0.36134(17) 0.98640(18) 0.0423(8) Uani 1 1 d . . . . .
O0AA O 0.1495(3) 0.25516(19) 1.0339(2) 0.0599(11) Uani 1 1 d . . . . .
H0AB H 0.0957 0.2387 1.0201 0.090 Uiso 1 1 d GR . . . .
H0AC H 0.1680 0.2285 1.0672 0.090 Uiso 1 1 d GR . . . .
O7 O 0.1285(2) 0.42081(18) 0.87423(16) 0.0366(7) Uani 1 1 d . . . . .
C9 C 0.4875(4) -0.1212(2) 0.6945(2) 0.0359(10) Uani 1 1 d . . . . .
C11 C -0.1697(4) 0.2474(2) 1.0506(2) 0.0377(11) Uani 1 1 d . . . . .
H11 H -0.1809 0.2194 1.0886 0.045 Uiso 1 1 calc R . . . .
C4AA C 0.1698(5) 0.3928(3) 0.5745(3) 0.0633(17) Uani 1 1 d . . . . .
H4AA H 0.2102 0.4226 0.5458 0.095 Uiso 1 1 calc GR . . . .
H4AB H 0.1468 0.4171 0.6146 0.095 Uiso 1 1 calc GR . . . .
H4AC H 0.1116 0.3815 0.5528 0.095 Uiso 1 1 calc GR . . . .
O16 O 0.5927(2) 0.10435(14) 0.50400(14) 0.0258(6) Uani 1 1 d . . . . .
O18 O 0.6504(2) -0.10420(14) 0.49901(14) 0.0249(6) Uani 1 1 d . . . . .
O19 O -0.0038(2) 0.37418(15) 0.98966(14) 0.0297(6) Uani 1 1 d . . . . .
C22 C 0.4165(5) 0.6411(4) 0.8530(3) 0.0656(18) Uani 1 1 d . . . . .
H22 H 0.4309 0.6654 0.8133 0.079 Uiso 1 1 calc R . . . .
C23 C 0.3250(4) 0.6140(3) 0.8661(3) 0.0502(13) Uani 1 1 d . . . . .
H23 H 0.2769 0.6195 0.8348 0.060 Uiso 1 1 calc R . . . .
C26 C -0.0921(4) 0.4603(3) 0.6348(2) 0.0402(11) Uani 1 1 d . . . . .
H26 H -0.1253 0.4195 0.6317 0.048 Uiso 1 1 calc R . . . .
O27 O -0.0044(2) 0.54702(15) 0.87544(14) 0.0280(6) Uani 1 1 d . . . . .
N29 N 0.3991(4) 0.3373(3) 0.9279(3) 0.0607(14) Uani 1 1 d . . . . .
C32 C 0.6785(5) 0.3277(4) 0.5665(5) 0.086(3) Uani 1 1 d . . . . .
H32A H 0.7117 0.3008 0.6006 0.130 Uiso 1 1 calc GR . . . .
H32B H 0.7095 0.3713 0.5584 0.130 Uiso 1 1 calc GR . . . .
H32C H 0.6858 0.3012 0.5266 0.130 Uiso 1 1 calc GR . . . .
O34 O 0.4795(2) 0.01268(14) 0.56537(13) 0.0232(6) Uani 1 1 d . . . . .
C35 C 0.9638(3) -0.1278(2) 0.4818(3) 0.0380(11) Uani 1 1 d . . . . .
N2 N 0.2086(5) 0.3386(4) 0.8107(4) 0.093(2) Uani 1 1 d D . . . .
O6 O 0.1012(2) 0.48153(15) 1.00463(14) 0.0263(6) Uani 1 1 d . . . . .
N0AA N 0.8140(4) 0.0245(2) 0.6484(3) 0.0595(14) Uani 1 1 d . . . . .
C8 C 0.9112(3) -0.0650(2) 0.4663(2) 0.0337(10) Uani 1 1 d . . . . .
H8 H 0.9475 -0.0266 0.4524 0.040 Uiso 1 1 calc R . . . .
C0AA C 0.5416(4) -0.1837(3) 0.7119(3) 0.0427(12) Uani 1 1 d . . . . .
H0AA H 0.5970 -0.2015 0.6838 0.051 Uiso 1 1 calc R . . . .
C3 C -0.2152(3) 0.2840(2) 0.9440(3) 0.0367(10) Uani 1 1 d . . . . .
H3 H -0.2566 0.2804 0.9095 0.044 Uiso 1 1 calc R . . . .
C4 C 0.0975(4) 0.1703(3) 0.6921(3) 0.0446(13) Uani 1 1 d . . . . .
H4 H 0.0672 0.1330 0.7144 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7791(3) 0.0547(2) 0.4241(2) 0.0330(10) Uani 1 1 d . . . . .
H16 H 0.8435 0.0482 0.4012 0.040 Uiso 1 1 calc R . . . .
N18 N 0.3390(3) 0.07370(19) 0.64979(18) 0.0301(8) Uani 1 1 d . . . . .
C19 C 0.3020(4) 0.5787(2) 0.9243(2) 0.0372(10) Uani 1 1 d . . . . .
C3AA C 0.2103(4) 0.5493(2) 0.9362(2) 0.0347(10) Uani 1 1 d . . . . .
H3AA H 0.1618 0.5560 0.9053 0.042 Uiso 1 1 calc R . . . .
C24 C 0.8025(3) -0.1761(2) 0.5078(2) 0.0298(9) Uani 1 1 d . . . . .
H24 H 0.7659 -0.2141 0.5221 0.036 Uiso 1 1 calc R . . . .
C6 C 0.4053(4) -0.0941(3) 0.7375(3) 0.0445(12) Uani 1 1 d . . . . .
C27 C 0.4324(4) 0.2811(2) 0.4635(3) 0.0406(12) Uani 1 1 d . . . . .
H27A H 0.3711 0.2846 0.4931 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.4144 0.2811 0.4186 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.4711 0.3205 0.4693 0.061 Uiso 1 1 calc GR . . . .
N1 N 0.7483(3) 0.00454(18) 0.45957(18) 0.0283(8) Uani 1 1 d . . . . .
C31 C 0.7217(3) 0.1207(2) 0.4169(2) 0.0334(10) Uani 1 1 d . . . . .
C33 C 0.9090(3) -0.1852(2) 0.5017(2) 0.0324(10) Uani 1 1 d . . . . .
O36 O 0.6813(4) 0.3828(3) 0.7085(3) 0.0954(18) Uani 1 1 d . . . . .
O38 O 0.0805(4) -0.0302(5) 0.7168(3) 0.130(3) Uani 1 1 d . . . . .
C40 C 0.3922(5) 0.3997(3) 0.8890(3) 0.0576(15) Uani 1 1 d . . . . .
H40A H 0.4466 0.4278 0.8973 0.086 Uiso 1 1 calc GR . . . .
H40B H 0.3273 0.4258 0.9000 0.086 Uiso 1 1 calc GR . . . .
H40C H 0.3978 0.3881 0.8430 0.086 Uiso 1 1 calc GR . . . .
C42 C 1.1181(4) -0.1994(3) 0.4942(3) 0.0585(17) Uani 1 1 d . . . . .
H42 H 1.1894 -0.2041 0.4923 0.070 Uiso 1 1 calc R . . . .
C43 C 0.3725(4) 0.5702(2) 0.9708(3) 0.0388(11) Uani 1 1 d . . . . .
C45 C 0.4878(4) 0.6325(3) 0.8987(3) 0.0607(17) Uani 1 1 d . . . . .
H45 H 0.5513 0.6503 0.8896 0.073 Uiso 1 1 calc R . . . .
N48 N 0.6062(5) 0.0952(3) 0.7633(3) 0.0749(18) Uani 1 1 d . . . . .
C49 C 0.1161(6) 0.2278(3) 1.3196(3) 0.0647(17) Uani 1 1 d . . . . .
H49A H 0.0694 0.1935 1.3120 0.097 Uiso 1 1 calc GR . . . .
H49B H 0.0840 0.2609 1.3514 0.097 Uiso 1 1 calc GR . . . .
H49C H 0.1767 0.2044 1.3364 0.097 Uiso 1 1 calc GR . . . .
C51 C 0.6188(4) 0.2506(2) 0.3948(2) 0.0397(11) Uani 1 1 d . . . . .
H51 H 0.5844 0.2946 0.3867 0.048 Uiso 1 1 calc R . . . .
C54 C 0.2491(3) 0.0932(2) 0.6730(2) 0.0328(10) Uani 1 1 d . . . . .
H54 H 0.2134 0.0599 0.6977 0.039 Uiso 1 1 calc R . . . .
N55 N 0.5725(4) 0.3423(3) 0.5870(3) 0.0650(15) Uani 1 1 d . . . . .
C57 C 0.9619(4) -0.2496(3) 0.5159(3) 0.0407(11) Uani 1 1 d . . . . .
H57 H 0.9258 -0.2885 0.5285 0.049 Uiso 1 1 calc R . . . .
C59 C 0.8628(6) 0.0791(4) 0.6776(4) 0.089(3) Uani 1 1 d . . . . .
H59A H 0.9328 0.0785 0.6594 0.133 Uiso 1 1 calc GR . . . .
H59B H 0.8610 0.0710 0.7246 0.133 Uiso 1 1 calc GR . . . .
H59C H 0.8274 0.1241 0.6683 0.133 Uiso 1 1 calc GR . . . .
C61 C -0.0667(3) 0.4801(2) 0.6956(2) 0.0335(10) Uani 1 1 d . . . . .
N64 N -0.0788(3) 0.42437(18) 0.87142(18) 0.0279(7) Uani 1 1 d . . . . .
C66 C 0.7387(3) 0.0394(2) 0.6128(2) 0.0348(10) Uani 1 1 d . . . . .
H66 H 0.7191 0.0866 0.6033 0.042 Uiso 1 1 calc R . . . .
C68 C 0.1808(4) 0.2802(3) 0.6245(3) 0.0412(11) Uani 1 1 d . . . . .
C70 C 0.3789(5) -0.1340(3) 0.7947(3) 0.0660(18) Uani 1 1 d . . . . .
H70 H 0.3220 -0.1182 0.8226 0.079 Uiso 1 1 calc R . . . .
C71 C 0.7094(4) 0.2292(3) 0.3595(3) 0.0458(13) Uani 1 1 d . . . . .
C73 C -0.2276(4) 0.2435(2) 0.9983(3) 0.0388(11) Uani 1 1 d . . . . .
C76 C 0.2104(4) 0.3566(2) 1.2036(2) 0.0360(10) Uani 1 1 d . . . . .
C77 C 0.3549(4) -0.0302(3) 0.7217(2) 0.0418(11) Uani 1 1 d . . . . .
H77 H 0.3011 -0.0115 0.7506 0.050 Uiso 1 1 calc R . . . .
C80 C 0.5108(3) -0.0849(2) 0.6366(2) 0.0284(9) Uani 1 1 d . . . . .
H80 H 0.5635 -0.1037 0.6070 0.034 Uiso 1 1 calc R . . . .
C81 C -0.1327(3) 0.3733(2) 0.8799(2) 0.0300(9) Uani 1 1 d . . . . .
H81 H -0.1700 0.3622 0.8453 0.036 Uiso 1 1 calc R . . . .
C83 C -0.0883(3) 0.4403(2) 0.7532(2) 0.0311(9) Uani 1 1 d . . . . .
H83 H -0.1186 0.3982 0.7508 0.037 Uiso 1 1 calc R . . . .
C85 C 0.0446(4) 0.2335(3) 0.6858(3) 0.0537(16) Uani 1 1 d . . . . .
C87 C -0.0175(4) 0.5412(2) 0.7000(2) 0.0343(10) Uani 1 1 d . . . . .
C89 C 0.6338(3) 0.1410(2) 0.4550(2) 0.0273(9) Uani 1 1 d . . . . .
C91 C -0.1406(3) 0.3314(2) 0.9387(2) 0.0299(9) Uani 1 1 d . . . . .
C94 C 0.0854(4) 0.2885(3) 0.6519(3) 0.0483(14) Uani 1 1 d . . . . .
H94 H 0.0467 0.3316 0.6480 0.058 Uiso 1 1 calc R . . . .
C95 C 0.0043(3) 0.5627(2) 0.7614(2) 0.0320(9) Uani 1 1 d . . . . .
H95 H 0.0371 0.6037 0.7641 0.038 Uiso 1 1 calc R . . . .
C97 C -0.0660(3) 0.4619(2) 0.8114(2) 0.0285(9) Uani 1 1 d . . . . .
C100 C 0.1981(4) 0.3185(3) 1.2636(3) 0.0417(11) Uani 1 1 d . . . . .
C102 C 0.5172(4) 0.2908(3) 0.6042(3) 0.0525(15) Uani 1 1 d . . . . .
H102 H 0.4487 0.3016 0.6190 0.063 Uiso 1 1 calc R . . . .
C104 C 0.7604(4) 0.1669(3) 0.3690(3) 0.0427(12) Uani 1 1 d . . . . .
H104 H 0.8215 0.1543 0.3437 0.051 Uiso 1 1 calc R . . . .
N105 N 0.2377(3) 0.45459(19) 1.09158(19) 0.0324(8) Uani 1 1 d . . . . .
C107 C 0.8513(6) -0.0465(3) 0.6602(4) 0.079(2) Uani 1 1 d . . . . .
H10A H 0.8820 -0.0664 0.6195 0.118 Uiso 1 1 calc GR . . . .
H10B H 0.7955 -0.0730 0.6771 0.118 Uiso 1 1 calc GR . . . .
H10C H 0.9015 -0.0481 0.6919 0.118 Uiso 1 1 calc GR . . . .
C110 C 0.1973(3) 0.1616(2) 0.6649(2) 0.0340(10) Uani 1 1 d . . . . .
C112 C 0.0056(4) 0.5792(3) 0.6425(2) 0.0428(12) Uani 1 1 d . . . . .
H112 H 0.0388 0.6202 0.6445 0.051 Uiso 1 1 calc R . . . .
C113 C -0.0185(5) 0.5587(3) 0.5841(2) 0.0484(13) Uani 1 1 d . . . . .
H113 H -0.0009 0.5846 0.5457 0.058 Uiso 1 1 calc R . . . .
C115 C 0.2352(4) 0.3393(3) 1.3182(3) 0.0458(13) Uani 1 1 d . . . . .
H115 H 0.2267 0.3134 1.3577 0.055 Uiso 1 1 calc R . . . .
C117 C -0.0970(4) 0.2922(2) 1.0462(2) 0.0347(10) Uani 1 1 d . . . . .
C119 C -0.0699(4) 0.4985(3) 0.5807(2) 0.0481(14) Uani 1 1 d . . . . .
H119 H -0.0890 0.4850 0.5402 0.058 Uiso 1 1 calc R . . . .
C121 C 0.3810(3) 0.0057(2) 0.6663(2) 0.0325(10) Uani 1 1 d . . . . .
C123 C -0.0206(3) 0.5260(2) 0.8169(2) 0.0296(9) Uani 1 1 d . . . . .
C126 C 0.5819(3) 0.2062(2) 0.4410(2) 0.0319(9) Uani 1 1 d . . . . .
C128 C 0.4892(6) 0.2888(5) 0.9165(5) 0.107(3) Uani 1 1 d . . . . .
H12A H 0.4902 0.2690 0.8735 0.161 Uiso 1 1 calc GR . . . .
H12B H 0.4880 0.2517 0.9496 0.161 Uiso 1 1 calc GR . . . .
H12C H 0.5493 0.3135 0.9189 0.161 Uiso 1 1 calc GR . . . .
C129 C 0.4323(6) -0.1928(3) 0.8098(3) 0.075(2) Uani 1 1 d . . . . .
H129 H 0.4143 -0.2175 0.8488 0.091 Uiso 1 1 calc R . . . .
C131 C 0.1895(3) 0.5109(2) 0.9917(2) 0.0300(9) Uani 1 1 d . . . . .
C134 C 0.7512(3) -0.1145(2) 0.4936(2) 0.0268(9) Uani 1 1 d . . . . .
C135 C 0.3509(4) 0.5313(2) 1.0283(3) 0.0391(11) Uani 1 1 d . . . . .
H135 H 0.3981 0.5262 1.0601 0.047 Uiso 1 1 calc R . . . .
C137 C 0.8083(3) -0.0575(2) 0.4708(2) 0.0302(9) Uani 1 1 d . . . . .
C140 C -0.0796(3) 0.3351(2) 0.9900(2) 0.0309(9) Uani 1 1 d . . . . .
C142 C 0.2420(3) 0.2168(2) 0.6306(2) 0.0319(10) Uani 1 1 d . . . . .
C143 C 0.2856(5) 0.3988(3) 1.3153(3) 0.0507(14) Uani 1 1 d . . . . .
C146 C -0.0433(5) 0.2580(3) 1.1503(3) 0.0548(15) Uani 1 1 d . . . . .
H14A H -0.0321 0.2097 1.1370 0.082 Uiso 1 1 calc GR . . . .
H14B H -0.1104 0.2659 1.1730 0.082 Uiso 1 1 calc GR . . . .
H14C H 0.0074 0.2676 1.1794 0.082 Uiso 1 1 calc GR . . . .
C147 C 0.2624(4) 0.4166(2) 1.2025(2) 0.0372(11) Uani 1 1 d . . . . .
C150 C 0.2614(3) 0.5006(2) 1.0387(2) 0.0313(9) Uani 1 1 d . . . . .
C151 C 0.5697(4) 0.1310(3) 0.7151(3) 0.0496(13) Uani 1 1 d . . . . .
H151 H 0.5672 0.1801 0.7157 0.060 Uiso 1 1 calc R . . . .
C153 C 0.3280(4) 0.3250(3) 0.9729(3) 0.0552(15) Uani 1 1 d . . . . .
H153 H 0.3373 0.2831 0.9974 0.066 Uiso 1 1 calc R . . . .
C155 C 0.4595(3) -0.0229(2) 0.6213(2) 0.0261(8) Uani 1 1 d . . . . .
C159 C 0.3003(4) 0.4373(3) 1.2592(3) 0.0452(13) Uani 1 1 d . . . . .
H159 H 0.3357 0.4776 1.2587 0.054 Uiso 1 1 calc R . . . .
C161 C 0.2767(4) 0.4601(2) 1.1454(2) 0.0362(10) Uani 1 1 d . . . . .
H161 H 0.3192 0.4964 1.1478 0.043 Uiso 1 1 calc R . . . .
C163 C 0.1526(5) 0.3606(4) 0.8631(3) 0.0602(16) Uani 1 1 d . . . . .
H163 H 0.1300 0.3269 0.8939 0.072 Uiso 1 1 calc R . . . .
O12 O 0.0977(9) 0.0199(4) 0.8011(6) 0.202(5) Uani 1 1 d . . . . .
O17 O 0.1214(8) -0.0916(6) 0.8190(5) 0.084(3) Uiso 0.5 1 d . . P . .
C2 C 0.5306(7) 0.4141(4) 0.5892(6) 0.111(3) Uani 1 1 d . . . . .
H2A H 0.5639 0.4387 0.6206 0.166 Uiso 1 1 calc GR . . . .
H2B H 0.4585 0.4158 0.6022 0.166 Uiso 1 1 calc GR . . . .
H2C H 0.5412 0.4360 0.5461 0.166 Uiso 1 1 calc GR . . . .
C12 C 0.2436(9) 0.2647(5) 0.8041(6) 0.156(6) Uani 1 1 d D . . . .
H12D H 0.2306 0.2404 0.8457 0.234 Uiso 1 1 calc GR . . . .
H12E H 0.3159 0.2601 0.7912 0.234 Uiso 1 1 calc GR . . . .
H12F H 0.2077 0.2446 0.7710 0.234 Uiso 1 1 calc GR . . . .
C13 C 0.2383(9) 0.3839(7) 0.7595(5) 0.131(4) Uani 1 1 d . . . . .
H13A H 0.1819 0.3960 0.7331 0.196 Uiso 1 1 calc GR . . . .
H13B H 0.2947 0.3612 0.7325 0.196 Uiso 1 1 calc GR . . . .
H13C H 0.2590 0.4260 0.7774 0.196 Uiso 1 1 calc GR . . . .
C1E C 0.6454(10) 0.1287(5) 0.8175(4) 0.124(4) Uani 1 1 d . . . . .
H1EA H 0.5955 0.1298 0.8550 0.186 Uiso 1 1 calc GR . . . .
H1EB H 0.6595 0.1760 0.8044 0.186 Uiso 1 1 calc GR . . . .
H1EC H 0.7075 0.1025 0.8291 0.186 Uiso 1 1 calc GR . . . .
O15 O 0.0335(12) -0.1196(9) 0.7604(8) 0.135(5) 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
Dy2 Ni9 3.4740(6) . ?
Dy2 Ni9 3.4730(6) 2_656 ?
Dy2 O4 2.384(3) . ?
Dy2 O10 2.574(3) . ?
Dy2 O28 2.344(3) . ?
Dy2 O32 2.169(3) . ?
Dy2 O16 2.302(3) . ?
Dy2 O18 2.329(3) 2_656 ?
Dy2 O34 2.407(3) . ?
Dy2 N18 2.478(4) . ?
Dy3 Ni12 3.4771(6) 2_567 ?
Dy3 Ni12 3.4667(6) . ?
Dy3 O13 2.556(3) . ?
Dy3 O24 2.164(3) . ?
Dy3 O3 2.341(4) . ?
Dy3 O0AA 2.395(4) . ?
Dy3 O19 2.294(3) . ?
Dy3 O27 2.348(3) 2_567 ?
Dy3 O6 2.396(3) . ?
Dy3 N105 2.504(4) . ?
Br1 C85 1.903(5) . ?
Br4 C71 1.911(5) . ?
Br5 C143 1.907(5) . ?
Br8 C73 1.907(4) . ?
Ni9 Dy2 3.4729(6) 2_656 ?
Ni9 O25 2.049(3) . ?
Ni9 O16 2.021(3) . ?
Ni9 O18 2.053(3) . ?
Ni9 O34 2.118(3) 2_656 ?
Ni9 O34 2.060(3) . ?
Ni9 N1 2.003(4) . ?
Ni12 Dy3 3.4772(6) 2_567 ?
Ni12 O7 2.062(3) . ?
Ni12 O19 2.014(3) . ?
Ni12 O27 2.045(3) . ?
Ni12 O6 2.115(3) 2_567 ?
Ni12 O6 2.072(3) . ?
Ni12 N64 2.004(4) . ?
Cl2 O11 1.392(6) . ?
Cl2 O20 1.436(4) . ?
Cl2 O29 1.415(5) . ?
Cl2 O36 1.427(5) . ?
Cl4 O5 1.387(6) . ?
Cl4 O38 1.406(6) . ?
Cl4 O12 1.477(10) . ?
Cl4 O17 1.430(11) . ?
Cl4 O15 1.613(16) . ?
O1AA C4AA 1.423(6) . ?
O1AA C68 1.379(6) . ?
O4 C102 1.247(6) . ?
O8 C49 1.421(6) . ?
O8 C100 1.365(6) . ?
O10 C27 1.433(5) . ?
O10 C126 1.376(6) . ?
O13 C117 1.374(5) . ?
O13 C146 1.434(6) . ?
C1AA H1AA 0.9500 . ?
C1AA C35 1.412(7) . ?
C1AA C42 1.352(8) . ?
C17 H17 0.9500 . ?
C17 C43 1.422(7) . ?
C17 C45 1.373(8) . ?
C21 H21 0.9500 . ?
C21 C0AA 1.358(7) . ?
C21 C129 1.433(9) . ?
O24 C76 1.305(5) . ?
O25 C66 1.235(5) . ?
O28 C151 1.239(6) . ?
O32 C142 1.301(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 N48 1.454(8) . ?
C1 H1 0.9500 . ?
C1 C42 1.390(8) . ?
C1 C57 1.369(7) . ?
O3 C153 1.208(7) . ?
O0AA H0AB 0.8869 . ?
O0AA H0AC 0.8898 . ?
O7 C163 1.209(7) . ?
C9 C0AA 1.410(6) . ?
C9 C6 1.429(7) . ?
C9 C80 1.398(6) . ?
C11 H11 0.9500 . ?
C11 C73 1.394(7) . ?
C11 C117 1.360(6) . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
O16 C89 1.331(5) . ?
O18 Dy2 2.329(3) 2_656 ?
O18 C134 1.345(5) . ?
O19 C140 1.322(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(8) . ?
C22 C45 1.399(9) . ?
C23 H23 0.9500 . ?
C23 C19 1.393(7) . ?
C26 H26 0.9500 . ?
C26 C61 1.407(6) . ?
C26 C119 1.350(7) . ?
O27 Dy3 2.348(3) 2_567 ?
O27 C123 1.333(5) . ?
N29 C40 1.434(8) . ?
N29 C128 1.471(8) . ?
N29 C153 1.307(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 N55 1.455(8) . ?
O34 Ni9 2.118(3) 2_656 ?
O34 C155 1.349(5) . ?
C35 C8 1.396(7) . ?
C35 C33 1.421(7) . ?
N2 C163 1.324(9) . ?
N2 C12 1.476(10) . ?
N2 C13 1.410(13) . ?
O6 Ni12 2.115(3) 2_567 ?
O6 C131 1.363(5) . ?
N0AA C59 1.467(7) . ?
N0AA C66 1.308(6) . ?
N0AA C107 1.445(8) . ?
C8 H8 0.9500 . ?
C8 C137 1.372(6) . ?
C0AA H0AA 0.9500 . ?
C3 H3 0.9500 . ?
C3 C73 1.359(7) . ?
C3 C91 1.415(6) . ?
C4 H4 0.9500 . ?
C4 C85 1.371(7) . ?
C4 C110 1.404(7) . ?
C16 H16 0.9500 . ?
C16 N1 1.277(5) . ?
C16 C31 1.447(6) . ?
N18 C54 1.288(6) . ?
N18 C121 1.432(6) . ?
C19 C3AA 1.402(7) . ?
C19 C43 1.403(7) . ?
C3AA H3AA 0.9500 . ?
C3AA C131 1.372(6) . ?
C24 H24 0.9500 . ?
C24 C33 1.419(6) . ?
C24 C134 1.363(6) . ?
C6 C70 1.429(7) . ?
C6 C77 1.402(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N1 C137 1.412(5) . ?
C31 C89 1.394(6) . ?
C31 C104 1.412(6) . ?
C33 C57 1.418(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42 0.9500 . ?
C43 C135 1.413(7) . ?
C45 H45 0.9500 . ?
N48 C151 1.303(7) . ?
N48 C1E 1.473(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C71 1.400(8) . ?
C51 C126 1.361(6) . ?
C54 H54 0.9500 . ?
C54 C110 1.455(6) . ?
N55 C102 1.320(7) . ?
N55 C2 1.457(9) . ?
C57 H57 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 C83 1.422(6) . ?
C61 C87 1.417(7) . ?
N64 C81 1.277(6) . ?
N64 C97 1.426(5) . ?
C66 H66 0.9500 . ?
C68 C94 1.352(7) . ?
C68 C142 1.426(6) . ?
C70 H70 0.9500 . ?
C70 C129 1.338(8) . ?
C71 C104 1.353(7) . ?
C76 C100 1.430(7) . ?
C76 C147 1.410(7) . ?
C77 H77 0.9500 . ?
C77 C121 1.359(6) . ?
C80 H80 0.9500 . ?
C80 C155 1.375(6) . ?
C81 H81 0.9500 . ?
C81 C91 1.444(6) . ?
C83 H83 0.9500 . ?
C83 C97 1.354(6) . ?
C85 C94 1.387(8) . ?
C87 C95 1.412(6) . ?
C87 C112 1.408(6) . ?
C89 C126 1.422(6) . ?
C91 C140 1.402(6) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
C95 C123 1.364(6) . ?
C97 C123 1.446(6) . ?
C100 C115 1.360(7) . ?
C102 H102 0.9500 . ?
C104 H104 0.9500 . ?
N105 C150 1.423(6) . ?
N105 C161 1.282(6) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C110 C142 1.417(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.359(7) . ?
C113 H113 0.9500 . ?
C113 C119 1.416(8) . ?
C115 H115 0.9500 . ?
C115 C143 1.389(8) . ?
C117 C140 1.425(6) . ?
C119 H119 0.9500 . ?
C121 C155 1.430(6) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 H129 0.9500 . ?
C131 C150 1.427(6) . ?
C134 C137 1.445(6) . ?
C135 H135 0.9500 . ?
C135 C150 1.386(6) . ?
C143 C159 1.371(8) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C147 C159 1.402(7) . ?
C147 C161 1.441(7) . ?
C151 H151 0.9500 . ?
C153 H153 0.9500 . ?
C159 H159 0.9500 . ?
C161 H161 0.9500 . ?
C163 H163 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?

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
Ni9 Dy2 Ni9 53.610(15) 2_656 . ?
O4 Dy2 Ni9 110.93(9) . . ?
O4 Dy2 Ni9 159.44(9) . 2_656 ?
O4 Dy2 O10 68.14(11) . . ?
O4 Dy2 O34 138.73(11) . . ?
O4 Dy2 N18 126.82(12) . . ?
O10 Dy2 Ni9 97.39(7) . 2_656 ?
O10 Dy2 Ni9 93.72(7) . . ?
O28 Dy2 Ni9 82.21(8) . . ?
O28 Dy2 Ni9 114.81(8) . 2_656 ?
O28 Dy2 O4 71.51(12) . . ?
O28 Dy2 O10 134.80(11) . . ?
O28 Dy2 O34 78.71(10) . . ?
O28 Dy2 N18 72.36(12) . . ?
O32 Dy2 Ni9 114.55(8) . 2_656 ?
O32 Dy2 Ni9 168.03(8) . . ?
O32 Dy2 O4 80.02(12) . . ?
O32 Dy2 O10 85.82(11) . . ?
O32 Dy2 O28 106.56(12) . . ?
O32 Dy2 O16 148.67(11) . . ?
O32 Dy2 O18 85.12(11) . 2_656 ?
O32 Dy2 O34 136.89(10) . . ?
O32 Dy2 N18 74.45(12) . . ?
O16 Dy2 Ni9 33.86(7) . . ?
O16 Dy2 Ni9 74.55(7) . 2_656 ?
O16 Dy2 O4 85.60(12) . . ?
O16 Dy2 O10 62.96(10) . . ?
O16 Dy2 O28 94.83(11) . . ?
O16 Dy2 O18 89.79(10) . 2_656 ?
O16 Dy2 O34 68.88(9) . . ?
O16 Dy2 N18 135.10(11) . . ?
O18 Dy2 Ni9 34.89(7) 2_656 2_656 ?
O18 Dy2 Ni9 83.14(7) 2_656 . ?
O18 Dy2 O4 142.54(11) 2_656 . ?
O18 Dy2 O10 76.68(10) 2_656 . ?
O18 Dy2 O28 145.95(10) 2_656 . ?
O18 Dy2 O34 71.59(9) 2_656 . ?
O18 Dy2 N18 80.64(11) 2_656 . ?
O34 Dy2 Ni9 36.91(6) . 2_656 ?
O34 Dy2 Ni9 35.47(6) . . ?
O34 Dy2 O10 121.35(10) . . ?
O34 Dy2 N18 66.46(11) . . ?
N18 Dy2 Ni9 101.25(8) . . ?
N18 Dy2 Ni9 72.84(8) . 2_656 ?
N18 Dy2 O10 151.05(11) . . ?
Ni12 Dy3 Ni12 53.811(17) . 2_567 ?
O13 Dy3 Ni12 94.83(7) . . ?
O13 Dy3 Ni12 99.94(8) . 2_567 ?
O24 Dy3 Ni12 116.69(9) . 2_567 ?
O24 Dy3 Ni12 170.50(9) . . ?
O24 Dy3 O13 86.46(12) . . ?
O24 Dy3 O3 104.94(13) . . ?
O24 Dy3 O0AA 82.28(15) . . ?
O24 Dy3 O19 149.68(12) . . ?
O24 Dy3 O27 88.33(11) . 2_567 ?
O24 Dy3 O6 137.31(11) . . ?
O24 Dy3 N105 73.68(12) . . ?
O3 Dy3 Ni12 80.94(9) . . ?
O3 Dy3 Ni12 113.19(9) . 2_567 ?
O3 Dy3 O13 133.75(11) . . ?
O3 Dy3 O0AA 69.27(13) . . ?
O3 Dy3 O27 144.79(11) . 2_567 ?
O3 Dy3 O6 77.27(11) . . ?
O3 Dy3 N105 72.23(12) . . ?
O0AA Dy3 Ni12 157.75(12) . 2_567 ?
O0AA Dy3 Ni12 106.94(12) . . ?
O0AA Dy3 O13 68.16(13) . . ?
O0AA Dy3 O6 134.36(13) . . ?
O0AA Dy3 N105 126.79(14) . . ?
O19 Dy3 Ni12 33.75(7) . . ?
O19 Dy3 Ni12 74.29(7) . 2_567 ?
O19 Dy3 O13 63.37(10) . . ?
O19 Dy3 O3 94.76(12) . . ?
O19 Dy3 O0AA 83.50(14) . . ?
O19 Dy3 O27 88.55(10) . 2_567 ?
O19 Dy3 O6 69.03(10) . . ?
O19 Dy3 N105 135.32(11) . . ?
O27 Dy3 Ni12 34.72(7) 2_567 2_567 ?
O27 Dy3 Ni12 82.72(7) 2_567 . ?
O27 Dy3 O13 78.50(11) 2_567 . ?
O27 Dy3 O0AA 145.77(12) 2_567 . ?
O27 Dy3 O6 71.28(10) 2_567 . ?
O27 Dy3 N105 80.88(11) 2_567 . ?
O6 Dy3 Ni12 36.70(7) . 2_567 ?
O6 Dy3 Ni12 35.85(7) . . ?
O6 Dy3 O13 123.37(10) . . ?
O6 Dy3 N105 66.44(11) . . ?
N105 Dy3 Ni12 72.56(8) . 2_567 ?
N105 Dy3 Ni12 101.62(8) . . ?
N105 Dy3 O13 151.67(12) . . ?
Dy2 Ni9 Dy2 126.390(15) 2_656 . ?
O25 Ni9 Dy2 127.56(9) . 2_656 ?
O25 Ni9 Dy2 89.95(9) . . ?
O25 Ni9 O18 88.62(12) . . ?
O25 Ni9 O34 167.94(11) . 2_656 ?
O25 Ni9 O34 91.19(12) . . ?
O16 Ni9 Dy2 135.74(8) . 2_656 ?
O16 Ni9 Dy2 39.39(8) . . ?
O16 Ni9 O25 96.62(12) . . ?
O16 Ni9 O18 169.46(12) . . ?
O16 Ni9 O34 81.52(11) . . ?
O16 Ni9 O34 92.88(11) . 2_656 ?
O18 Ni9 Dy2 150.22(8) . . ?
O18 Ni9 Dy2 40.45(8) . 2_656 ?
O18 Ni9 O34 83.23(11) . 2_656 ?
O18 Ni9 O34 107.59(11) . . ?
O34 Ni9 Dy2 93.80(8) . 2_656 ?
O34 Ni9 Dy2 43.03(7) 2_656 2_656 ?
O34 Ni9 Dy2 42.70(8) . . ?
O34 Ni9 Dy2 92.71(7) 2_656 . ?
O34 Ni9 O34 82.86(11) . 2_656 ?
N1 Ni9 Dy2 95.37(10) . 2_656 ?
N1 Ni9 Dy2 127.76(10) . . ?
N1 Ni9 O25 86.04(13) . . ?
N1 Ni9 O16 89.42(13) . . ?
N1 Ni9 O18 81.81(13) . . ?
N1 Ni9 O34 101.51(13) . 2_656 ?
N1 Ni9 O34 170.16(13) . . ?
Dy3 Ni12 Dy3 126.190(17) . 2_567 ?
O7 Ni12 Dy3 88.76(9) . . ?
O7 Ni12 Dy3 129.36(10) . 2_567 ?
O7 Ni12 O6 169.23(12) . 2_567 ?
O7 Ni12 O6 91.45(12) . . ?
O19 Ni12 Dy3 39.27(8) . . ?
O19 Ni12 Dy3 135.07(9) . 2_567 ?
O19 Ni12 O7 95.49(13) . . ?
O19 Ni12 O27 170.51(12) . . ?
O19 Ni12 O6 92.58(12) . 2_567 ?
O19 Ni12 O6 81.19(11) . . ?
O27 Ni12 Dy3 40.84(8) . 2_567 ?
O27 Ni12 Dy3 149.14(8) . . ?
O27 Ni12 O7 89.76(13) . . ?
O27 Ni12 O6 83.27(12) . 2_567 ?
O27 Ni12 O6 106.62(11) . . ?
O6 Ni12 Dy3 42.63(8) 2_567 2_567 ?
O6 Ni12 Dy3 93.01(8) 2_567 . ?
O6 Ni12 Dy3 93.48(8) . 2_567 ?
O6 Ni12 Dy3 42.63(8) . . ?
O6 Ni12 O6 82.74(12) . 2_567 ?
N64 Ni12 Dy3 94.97(10) . 2_567 ?
N64 Ni12 Dy3 128.11(10) . . ?
N64 Ni12 O7 86.35(14) . . ?
N64 Ni12 O19 89.92(13) . . ?
N64 Ni12 O27 82.52(13) . . ?
N64 Ni12 O6 170.61(13) . . ?
N64 Ni12 O6 100.80(13) . 2_567 ?
O11 Cl2 O20 107.9(4) . . ?
O11 Cl2 O29 106.5(4) . . ?
O11 Cl2 O36 109.5(4) . . ?
O29 Cl2 O20 110.9(3) . . ?
O29 Cl2 O36 108.8(4) . . ?
O36 Cl2 O20 113.0(3) . . ?
O5 Cl4 O38 115.4(4) . . ?
O5 Cl4 O12 104.9(6) . . ?
O5 Cl4 O17 117.5(6) . . ?
O5 Cl4 O15 84.7(7) . . ?
O38 Cl4 O12 91.5(6) . . ?
O38 Cl4 O17 121.6(6) . . ?
O38 Cl4 O15 85.6(7) . . ?
O12 Cl4 O15 170.3(7) . . ?
O17 Cl4 O12 97.4(7) . . ?
O17 Cl4 O15 76.4(7) . . ?
C68 O1AA C4AA 117.0(4) . . ?
C102 O4 Dy2 125.0(3) . . ?
C100 O8 C49 117.3(4) . . ?
C27 O10 Dy2 125.2(3) . . ?
C126 O10 Dy2 117.4(2) . . ?
C126 O10 C27 116.7(4) . . ?
C117 O13 Dy3 117.4(3) . . ?
C117 O13 C146 116.6(4) . . ?
C146 O13 Dy3 123.5(3) . . ?
C35 C1AA H1AA 119.0 . . ?
C42 C1AA H1AA 119.0 . . ?
C42 C1AA C35 122.0(5) . . ?
C43 C17 H17 119.6 . . ?
C45 C17 H17 119.6 . . ?
C45 C17 C43 120.8(5) . . ?
C0AA C21 H21 120.4 . . ?
C0AA C21 C129 119.2(5) . . ?
C129 C21 H21 120.4 . . ?
C76 O24 Dy3 139.5(3) . . ?
C66 O25 Ni9 128.3(3) . . ?
C151 O28 Dy2 138.9(3) . . ?
C142 O32 Dy2 140.6(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N48 C34 H34A 109.5 . . ?
N48 C34 H34B 109.5 . . ?
N48 C34 H34C 109.5 . . ?
C42 C1 H1 119.9 . . ?
C57 C1 H1 119.9 . . ?
C57 C1 C42 120.2(5) . . ?
C153 O3 Dy3 141.8(4) . . ?
Dy3 O0AA H0AB 110.9 . . ?
Dy3 O0AA H0AC 111.6 . . ?
H0AB O0AA H0AC 107.4 . . ?
C163 O7 Ni12 127.2(4) . . ?
C0AA C9 C6 118.8(4) . . ?
C80 C9 C0AA 122.5(5) . . ?
C80 C9 C6 118.6(4) . . ?
C73 C11 H11 120.7 . . ?
C117 C11 H11 120.7 . . ?
C117 C11 C73 118.5(4) . . ?
O1AA C4AA H4AA 109.5 . . ?
O1AA C4AA H4AB 109.5 . . ?
O1AA C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
Ni9 O16 Dy2 106.75(12) . . ?
C89 O16 Dy2 128.5(2) . . ?
C89 O16 Ni9 122.3(3) . . ?
Ni9 O18 Dy2 104.66(11) . 2_656 ?
C134 O18 Dy2 126.1(2) . 2_656 ?
C134 O18 Ni9 107.0(2) . . ?
Ni12 O19 Dy3 106.98(12) . . ?
C140 O19 Dy3 127.9(3) . . ?
C140 O19 Ni12 123.7(3) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C45 119.6(6) . . ?
C45 C22 H22 120.2 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C19 121.1(6) . . ?
C19 C23 H23 119.4 . . ?
C61 C26 H26 119.6 . . ?
C119 C26 H26 119.6 . . ?
C119 C26 C61 120.9(5) . . ?
Ni12 O27 Dy3 104.44(12) . 2_567 ?
C123 O27 Dy3 124.1(3) . 2_567 ?
C123 O27 Ni12 107.0(3) . . ?
C40 N29 C128 118.1(6) . . ?
C153 N29 C40 120.6(5) . . ?
C153 N29 C128 121.3(6) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N55 C32 H32A 109.5 . . ?
N55 C32 H32B 109.5 . . ?
N55 C32 H32C 109.5 . . ?
Ni9 O34 Dy2 101.83(11) . . ?
Ni9 O34 Dy2 100.05(10) 2_656 . ?
Ni9 O34 Ni9 97.13(11) . 2_656 ?
C155 O34 Dy2 114.1(2) . . ?
C155 O34 Ni9 123.5(2) . . ?
C155 O34 Ni9 116.5(2) . 2_656 ?
C1AA C35 C33 117.5(5) . . ?
C8 C35 C1AA 123.5(5) . . ?
C8 C35 C33 119.0(4) . . ?
C163 N2 C12 120.7(9) . . ?
C163 N2 C13 122.2(8) . . ?
C13 N2 C12 117.1(9) . . ?
Ni12 O6 Dy3 100.67(11) 2_567 . ?
Ni12 O6 Dy3 101.51(11) . . ?
Ni12 O6 Ni12 97.26(12) . 2_567 ?
C131 O6 Dy3 114.9(2) . . ?
C131 O6 Ni12 114.8(2) . 2_567 ?
C131 O6 Ni12 123.9(3) . . ?
C66 N0AA C59 121.2(5) . . ?
C66 N0AA C107 120.7(4) . . ?
C107 N0AA C59 118.0(5) . . ?
C35 C8 H8 119.3 . . ?
C137 C8 C35 121.4(4) . . ?
C137 C8 H8 119.3 . . ?
C21 C0AA C9 121.8(5) . . ?
C21 C0AA H0AA 119.1 . . ?
C9 C0AA H0AA 119.1 . . ?
C73 C3 H3 119.9 . . ?
C73 C3 C91 120.1(4) . . ?
C91 C3 H3 119.9 . . ?
C85 C4 H4 120.6 . . ?
C85 C4 C110 118.8(5) . . ?
C110 C4 H4 120.6 . . ?
N1 C16 H16 118.0 . . ?
N1 C16 C31 124.0(4) . . ?
C31 C16 H16 118.0 . . ?
C54 N18 Dy2 129.5(3) . . ?
C54 N18 C121 118.5(4) . . ?
C121 N18 Dy2 111.9(3) . . ?
C23 C19 C3AA 120.7(5) . . ?
C23 C19 C43 119.9(5) . . ?
C3AA C19 C43 119.4(4) . . ?
C19 C3AA H3AA 119.4 . . ?
C131 C3AA C19 121.1(4) . . ?
C131 C3AA H3AA 119.4 . . ?
C33 C24 H24 119.0 . . ?
C134 C24 H24 119.0 . . ?
C134 C24 C33 122.0(4) . . ?
C9 C6 C70 117.8(5) . . ?
C77 C6 C9 118.7(5) . . ?
C77 C6 C70 123.5(5) . . ?
O10 C27 H27A 109.5 . . ?
O10 C27 H27B 109.5 . . ?
O10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C16 N1 Ni9 127.7(3) . . ?
C16 N1 C137 123.4(4) . . ?
C137 N1 Ni9 108.9(3) . . ?
C89 C31 C16 123.9(4) . . ?
C89 C31 C104 119.5(4) . . ?
C104 C31 C16 116.6(4) . . ?
C24 C33 C35 118.9(4) . . ?
C57 C33 C35 119.3(4) . . ?
C57 C33 C24 121.8(4) . . ?
N29 C40 H40A 109.5 . . ?
N29 C40 H40B 109.5 . . ?
N29 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1AA C42 C1 120.6(5) . . ?
C1AA C42 H42 119.7 . . ?
C1 C42 H42 119.7 . . ?
C19 C43 C17 118.4(5) . . ?
C19 C43 C135 119.6(4) . . ?
C135 C43 C17 121.9(5) . . ?
C17 C45 C22 120.2(5) . . ?
C17 C45 H45 119.9 . . ?
C22 C45 H45 119.9 . . ?
C34 N48 C1E 115.6(5) . . ?
C151 N48 C34 122.7(5) . . ?
C151 N48 C1E 121.7(6) . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C71 C51 H51 121.3 . . ?
C126 C51 H51 121.3 . . ?
C126 C51 C71 117.4(4) . . ?
N18 C54 H54 117.0 . . ?
N18 C54 C110 126.0(4) . . ?
C110 C54 H54 117.0 . . ?
C32 N55 C2 118.6(6) . . ?
C102 N55 C32 119.7(6) . . ?
C102 N55 C2 121.7(6) . . ?
C1 C57 C33 120.4(5) . . ?
C1 C57 H57 119.8 . . ?
C33 C57 H57 119.8 . . ?
N0AA C59 H59A 109.5 . . ?
N0AA C59 H59B 109.5 . . ?
N0AA C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C26 C61 C83 122.0(4) . . ?
C26 C61 C87 119.3(4) . . ?
C87 C61 C83 118.7(4) . . ?
C81 N64 Ni12 127.5(3) . . ?
C81 N64 C97 123.5(4) . . ?
C97 N64 Ni12 108.8(3) . . ?
O25 C66 N0AA 122.6(4) . . ?
O25 C66 H66 118.7 . . ?
N0AA C66 H66 118.7 . . ?
O1AA C68 C142 113.5(4) . . ?
C94 C68 O1AA 124.6(4) . . ?
C94 C68 C142 121.9(5) . . ?
C6 C70 H70 119.2 . . ?
C129 C70 C6 121.6(6) . . ?
C129 C70 H70 119.2 . . ?
C51 C71 Br4 117.8(4) . . ?
C104 C71 Br4 119.0(4) . . ?
C104 C71 C51 123.2(5) . . ?
C11 C73 Br8 118.2(4) . . ?
C3 C73 Br8 119.6(4) . . ?
C3 C73 C11 122.2(4) . . ?
O24 C76 C100 117.8(4) . . ?
O24 C76 C147 124.2(4) . . ?
C147 C76 C100 118.0(4) . . ?
C6 C77 H77 119.1 . . ?
C121 C77 C6 121.9(5) . . ?
C121 C77 H77 119.1 . . ?
C9 C80 H80 119.0 . . ?
C155 C80 C9 121.9(4) . . ?
C155 C80 H80 119.0 . . ?
N64 C81 H81 117.8 . . ?
N64 C81 C91 124.3(4) . . ?
C91 C81 H81 117.8 . . ?
C61 C83 H83 119.7 . . ?
C97 C83 C61 120.7(4) . . ?
C97 C83 H83 119.7 . . ?
C4 C85 Br1 119.9(5) . . ?
C4 C85 C94 122.1(5) . . ?
C94 C85 Br1 118.0(4) . . ?
C95 C87 C61 119.3(4) . . ?
C112 C87 C61 118.2(4) . . ?
C112 C87 C95 122.4(5) . . ?
O16 C89 C31 125.6(4) . . ?
O16 C89 C126 116.0(4) . . ?
C31 C89 C126 118.4(4) . . ?
C3 C91 C81 117.0(4) . . ?
C140 C91 C3 118.8(4) . . ?
C140 C91 C81 124.2(4) . . ?
C68 C94 C85 119.5(5) . . ?
C68 C94 H94 120.3 . . ?
C85 C94 H94 120.3 . . ?
C87 C95 H95 119.1 . . ?
C123 C95 C87 121.7(4) . . ?
C123 C95 H95 119.1 . . ?
N64 C97 C123 113.5(4) . . ?
C83 C97 N64 125.4(4) . . ?
C83 C97 C123 121.0(4) . . ?
O8 C100 C76 113.6(4) . . ?
C115 C100 O8 125.0(5) . . ?
C115 C100 C76 121.4(5) . . ?
O4 C102 N55 123.5(6) . . ?
O4 C102 H102 118.2 . . ?
N55 C102 H102 118.2 . . ?
C31 C104 H104 120.4 . . ?
C71 C104 C31 119.2(5) . . ?
C71 C104 H104 120.4 . . ?
C150 N105 Dy3 111.5(3) . . ?
C161 N105 Dy3 128.8(3) . . ?
C161 N105 C150 119.7(4) . . ?
N0AA C107 H10A 109.5 . . ?
N0AA C107 H10B 109.5 . . ?
N0AA C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C4 C110 C54 116.1(5) . . ?
C4 C110 C142 120.7(4) . . ?
C142 C110 C54 123.2(4) . . ?
C87 C112 H112 119.2 . . ?
C113 C112 C87 121.5(5) . . ?
C113 C112 H112 119.2 . . ?
C112 C113 H113 120.2 . . ?
C112 C113 C119 119.6(5) . . ?
C119 C113 H113 120.2 . . ?
C100 C115 H115 120.5 . . ?
C100 C115 C143 119.0(5) . . ?
C143 C115 H115 120.5 . . ?
O13 C117 C140 113.2(4) . . ?
C11 C117 O13 125.1(4) . . ?
C11 C117 C140 121.7(4) . . ?
C26 C119 C113 120.5(5) . . ?
C26 C119 H119 119.8 . . ?
C113 C119 H119 119.8 . . ?
C77 C121 N18 124.9(4) . . ?
C77 C121 C155 119.8(4) . . ?
C155 C121 N18 115.2(4) . . ?
O27 C123 C95 122.5(4) . . ?
O27 C123 C97 119.1(4) . . ?
C95 C123 C97 118.3(4) . . ?
O10 C126 C89 113.5(4) . . ?
C51 C126 O10 124.4(4) . . ?
C51 C126 C89 122.1(4) . . ?
N29 C128 H12A 109.5 . . ?
N29 C128 H12B 109.5 . . ?
N29 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C21 C129 H129 119.7 . . ?
C70 C129 C21 120.6(6) . . ?
C70 C129 H129 119.7 . . ?
O6 C131 C3AA 122.5(4) . . ?
O6 C131 C150 117.4(4) . . ?
C3AA C131 C150 120.1(4) . . ?
O18 C134 C24 123.4(4) . . ?
O18 C134 C137 118.4(4) . . ?
C24 C134 C137 118.2(4) . . ?
C43 C135 H135 119.7 . . ?
C150 C135 C43 120.6(5) . . ?
C150 C135 H135 119.7 . . ?
C8 C137 N1 125.7(4) . . ?
C8 C137 C134 120.4(4) . . ?
N1 C137 C134 113.7(4) . . ?
O19 C140 C91 124.9(4) . . ?
O19 C140 C117 116.4(4) . . ?
C91 C140 C117 118.6(4) . . ?
O32 C142 C68 119.2(4) . . ?
O32 C142 C110 123.8(4) . . ?
C110 C142 C68 117.0(4) . . ?
C115 C143 Br5 117.6(4) . . ?
C159 C143 Br5 119.9(4) . . ?
C159 C143 C115 122.4(5) . . ?
O13 C146 H14A 109.5 . . ?
O13 C146 H14B 109.5 . . ?
O13 C146 H14C 109.5 . . ?
H14A C146 H14B 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C76 C147 C161 122.9(4) . . ?
C159 C147 C76 120.0(5) . . ?
C159 C147 C161 117.1(5) . . ?
N105 C150 C131 116.2(4) . . ?
C135 C150 N105 124.5(4) . . ?
C135 C150 C131 119.1(4) . . ?
O28 C151 N48 122.5(5) . . ?
O28 C151 H151 118.8 . . ?
N48 C151 H151 118.8 . . ?
O3 C153 N29 126.7(6) . . ?
O3 C153 H153 116.7 . . ?
N29 C153 H153 116.7 . . ?
O34 C155 C80 123.1(4) . . ?
O34 C155 C121 117.9(4) . . ?
C80 C155 C121 119.0(4) . . ?
C143 C159 C147 119.3(5) . . ?
C143 C159 H159 120.4 . . ?
C147 C159 H159 120.4 . . ?
N105 C161 C147 126.3(4) . . ?
N105 C161 H161 116.9 . . ?
C147 C161 H161 116.9 . . ?
O7 C163 N2 124.2(7) . . ?
O7 C163 H163 117.9 . . ?
N2 C163 H163 117.9 . . ?
N55 C2 H2A 109.5 . . ?
N55 C2 H2B 109.5 . . ?
N55 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C12 H12D 109.5 . . ?
N2 C12 H12E 109.5 . . ?
N2 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N48 C1E H1EA 109.5 . . ?
N48 C1E H1EB 109.5 . . ?
N48 C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

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
Dy2 O4 C102 N55 -144.7(5) . . . . ?
Dy2 O10 C126 C51 -168.8(4) . . . . ?
Dy2 O10 C126 C89 12.8(5) . . . . ?
Dy2 O28 C151 N48 174.0(5) . . . . ?
Dy2 O32 C142 C68 -161.9(3) . . . . ?
Dy2 O32 C142 C110 18.7(7) . . . . ?
Dy2 O16 C89 C31 174.2(3) . . . . ?
Dy2 O16 C89 C126 -6.2(5) . . . . ?
Dy2 O18 C134 C24 -79.9(5) 2_656 . . . ?
Dy2 O18 C134 C137 99.4(4) 2_656 . . . ?
Dy2 O34 C155 C80 -146.1(3) . . . . ?
Dy2 O34 C155 C121 34.1(4) . . . . ?
Dy2 N18 C54 C110 -5.9(7) . . . . ?
Dy2 N18 C121 C77 153.9(4) . . . . ?
Dy2 N18 C121 C155 -22.7(5) . . . . ?
Dy3 O13 C117 C11 169.1(4) . . . . ?
Dy3 O13 C117 C140 -12.7(5) . . . . ?
Dy3 O24 C76 C100 153.7(4) . . . . ?
Dy3 O24 C76 C147 -24.9(8) . . . . ?
Dy3 O3 C153 N29 -170.8(4) . . . . ?
Dy3 O19 C140 C91 -170.8(3) . . . . ?
Dy3 O19 C140 C117 6.9(6) . . . . ?
Dy3 O27 C123 C95 83.9(5) 2_567 . . . ?
Dy3 O27 C123 C97 -96.3(4) 2_567 . . . ?
Dy3 O6 C131 C3AA 146.8(4) . . . . ?
Dy3 O6 C131 C150 -33.3(5) . . . . ?
Dy3 N105 C150 C131 22.0(5) . . . . ?
Dy3 N105 C150 C135 -153.5(4) . . . . ?
Dy3 N105 C161 C147 4.4(7) . . . . ?
Br1 C85 C94 C68 -179.6(4) . . . . ?
Br4 C71 C104 C31 178.3(4) . . . . ?
Br5 C143 C159 C147 -176.0(4) . . . . ?
Ni9 O25 C66 N0AA -153.7(4) . . . . ?
Ni9 O16 C89 C31 -25.9(6) . . . . ?
Ni9 O16 C89 C126 153.7(3) . . . . ?
Ni9 O18 C134 C24 156.7(4) . . . . ?
Ni9 O18 C134 C137 -24.0(4) . . . . ?
Ni9 O34 C155 C80 -21.7(5) . . . . ?
Ni9 O34 C155 C80 98.0(4) 2_656 . . . ?
Ni9 O34 C155 C121 -81.8(4) 2_656 . . . ?
Ni9 O34 C155 C121 158.5(3) . . . . ?
Ni9 N1 C137 C8 -154.1(4) . . . . ?
Ni9 N1 C137 C134 20.9(4) . . . . ?
Ni12 O7 C163 N2 157.6(5) . . . . ?
Ni12 O19 C140 C91 24.5(6) . . . . ?
Ni12 O19 C140 C117 -157.7(3) . . . . ?
Ni12 O27 C123 C95 -154.6(4) . . . . ?
Ni12 O27 C123 C97 25.1(4) . . . . ?
Ni12 O6 C131 C3AA -97.1(4) 2_567 . . . ?
Ni12 O6 C131 C3AA 21.5(6) . . . . ?
Ni12 O6 C131 C150 82.8(4) 2_567 . . . ?
Ni12 O6 C131 C150 -158.6(3) . . . . ?
Ni12 N64 C81 C91 0.0(6) . . . . ?
Ni12 N64 C97 C83 160.0(4) . . . . ?
Ni12 N64 C97 C123 -16.9(4) . . . . ?
O1AA C68 C94 C85 179.6(5) . . . . ?
O1AA C68 C142 O32 1.7(6) . . . . ?
O1AA C68 C142 C110 -178.9(4) . . . . ?
O8 C100 C115 C143 -176.3(5) . . . . ?
O13 C117 C140 O19 5.0(6) . . . . ?
O13 C117 C140 C91 -177.1(4) . . . . ?
C1AA C35 C8 C137 -177.8(5) . . . . ?
C1AA C35 C33 C24 176.3(5) . . . . ?
C1AA C35 C33 C57 -2.9(7) . . . . ?
C17 C43 C135 C150 -175.7(5) . . . . ?
O24 C76 C100 O8 -1.7(6) . . . . ?
O24 C76 C100 C115 -178.7(5) . . . . ?
O24 C76 C147 C159 178.6(5) . . . . ?
O24 C76 C147 C161 0.5(7) . . . . ?
C34 N48 C151 O28 -2.4(11) . . . . ?
C9 C6 C70 C129 3.8(10) . . . . ?
C9 C6 C77 C121 1.3(8) . . . . ?
C9 C80 C155 O34 -179.0(4) . . . . ?
C9 C80 C155 C121 0.8(6) . . . . ?
C11 C117 C140 O19 -176.8(4) . . . . ?
C11 C117 C140 C91 1.1(7) . . . . ?
C4AA O1AA C68 C94 -8.3(8) . . . . ?
C4AA O1AA C68 C142 172.6(5) . . . . ?
O16 C89 C126 O10 -5.5(5) . . . . ?
O16 C89 C126 C51 176.0(4) . . . . ?
O18 C134 C137 C8 178.0(4) . . . . ?
O18 C134 C137 N1 2.8(6) . . . . ?
C22 C23 C19 C3AA -177.7(6) . . . . ?
C22 C23 C19 C43 -0.1(9) . . . . ?
C23 C22 C45 C17 -1.1(11) . . . . ?
C23 C19 C3AA C131 176.1(5) . . . . ?
C23 C19 C43 C17 0.2(7) . . . . ?
C23 C19 C43 C135 -176.8(5) . . . . ?
C26 C61 C83 C97 -177.8(4) . . . . ?
C26 C61 C87 C95 177.4(4) . . . . ?
C26 C61 C87 C112 -1.1(7) . . . . ?
C32 N55 C102 O4 -2.4(10) . . . . ?
C35 C1AA C42 C1 -0.3(10) . . . . ?
C35 C8 C137 N1 176.5(4) . . . . ?
C35 C8 C137 C134 1.8(7) . . . . ?
C35 C33 C57 C1 1.1(7) . . . . ?
O6 C131 C150 N105 6.2(6) . . . . ?
O6 C131 C150 C135 -178.1(4) . . . . ?
C8 C35 C33 C24 -2.4(7) . . . . ?
C8 C35 C33 C57 178.4(5) . . . . ?
C0AA C21 C129 C70 -0.3(12) . . . . ?
C0AA C9 C6 C70 -3.2(8) . . . . ?
C0AA C9 C6 C77 176.7(5) . . . . ?
C0AA C9 C80 C155 -177.8(5) . . . . ?
C3 C91 C140 O19 176.0(4) . . . . ?
C3 C91 C140 C117 -1.7(6) . . . . ?
C4 C85 C94 C68 -0.7(9) . . . . ?
C4 C110 C142 O32 178.7(4) . . . . ?
C4 C110 C142 C68 -0.7(7) . . . . ?
C16 N1 C137 C8 24.2(7) . . . . ?
C16 N1 C137 C134 -160.9(4) . . . . ?
C16 C31 C89 O16 2.4(7) . . . . ?
C16 C31 C89 C126 -177.2(4) . . . . ?
C16 C31 C104 C71 179.3(5) . . . . ?
N18 C54 C110 C4 177.1(5) . . . . ?
N18 C54 C110 C142 -1.4(7) . . . . ?
N18 C121 C155 O34 -6.6(6) . . . . ?
N18 C121 C155 C80 173.5(4) . . . . ?
C19 C3AA C131 O6 -179.9(4) . . . . ?
C19 C3AA C131 C150 0.3(7) . . . . ?
C19 C43 C135 C150 1.1(7) . . . . ?
C3AA C19 C43 C17 177.9(5) . . . . ?
C3AA C19 C43 C135 0.9(7) . . . . ?
C3AA C131 C150 N105 -174.0(4) . . . . ?
C3AA C131 C150 C135 1.7(7) . . . . ?
C24 C33 C57 C1 -178.0(5) . . . . ?
C24 C134 C137 C8 -2.7(7) . . . . ?
C24 C134 C137 N1 -178.0(4) . . . . ?
C6 C9 C0AA C21 1.1(8) . . . . ?
C6 C9 C80 C155 2.6(7) . . . . ?
C6 C70 C129 C21 -2.0(12) . . . . ?
C6 C77 C121 N18 -174.3(5) . . . . ?
C6 C77 C121 C155 2.2(8) . . . . ?
C27 O10 C126 C51 1.8(6) . . . . ?
C27 O10 C126 C89 -176.6(4) . . . . ?
N1 C16 C31 C89 10.3(7) . . . . ?
N1 C16 C31 C104 -171.4(5) . . . . ?
C31 C16 N1 Ni9 3.6(7) . . . . ?
C31 C16 N1 C137 -174.3(4) . . . . ?
C31 C89 C126 O10 174.2(4) . . . . ?
C31 C89 C126 C51 -4.3(7) . . . . ?
C33 C35 C8 C137 0.7(7) . . . . ?
C33 C24 C134 O18 -179.8(4) . . . . ?
C33 C24 C134 C137 1.0(6) . . . . ?
C40 N29 C153 O3 0.9(10) . . . . ?
C42 C1AA C35 C8 -178.8(6) . . . . ?
C42 C1AA C35 C33 2.6(9) . . . . ?
C42 C1 C57 C33 1.2(9) . . . . ?
C43 C17 C45 C22 1.3(10) . . . . ?
C43 C19 C3AA C131 -1.6(7) . . . . ?
C43 C135 C150 N105 172.9(4) . . . . ?
C43 C135 C150 C131 -2.4(7) . . . . ?
C45 C17 C43 C19 -0.8(8) . . . . ?
C45 C17 C43 C135 176.1(5) . . . . ?
C45 C22 C23 C19 0.5(10) . . . . ?
C49 O8 C100 C76 -172.4(5) . . . . ?
C49 O8 C100 C115 4.5(8) . . . . ?
C51 C71 C104 C31 -0.4(8) . . . . ?
C54 N18 C121 C77 -27.4(7) . . . . ?
C54 N18 C121 C155 156.0(4) . . . . ?
C54 C110 C142 O32 -2.8(7) . . . . ?
C54 C110 C142 C68 177.8(4) . . . . ?
C57 C1 C42 C1AA -1.7(10) . . . . ?
C59 N0AA C66 O25 -175.3(6) . . . . ?
C61 C26 C119 C113 1.4(8) . . . . ?
C61 C83 C97 N64 -176.1(4) . . . . ?
C61 C83 C97 C123 0.6(6) . . . . ?
C61 C87 C95 C123 0.1(7) . . . . ?
C61 C87 C112 C113 0.3(7) . . . . ?
N64 C81 C91 C3 170.4(4) . . . . ?
N64 C81 C91 C140 -9.6(7) . . . . ?
N64 C97 C123 O27 -6.2(5) . . . . ?
N64 C97 C123 C95 173.6(4) . . . . ?
C70 C6 C77 C121 -178.8(6) . . . . ?
C71 C51 C126 O10 -176.6(4) . . . . ?
C71 C51 C126 C89 1.8(7) . . . . ?
C73 C11 C117 O13 178.5(4) . . . . ?
C73 C11 C117 C140 0.5(7) . . . . ?
C73 C3 C91 C81 -179.2(4) . . . . ?
C73 C3 C91 C140 0.7(7) . . . . ?
C76 C100 C115 C143 0.3(8) . . . . ?
C76 C147 C159 C143 -0.3(8) . . . . ?
C76 C147 C161 N105 7.0(8) . . . . ?
C77 C6 C70 C129 -176.2(7) . . . . ?
C77 C121 C155 O34 176.6(4) . . . . ?
C77 C121 C155 C80 -3.2(7) . . . . ?
C80 C9 C0AA C21 -178.6(5) . . . . ?
C80 C9 C6 C70 176.4(5) . . . . ?
C80 C9 C6 C77 -3.6(8) . . . . ?
C81 N64 C97 C83 -15.9(7) . . . . ?
C81 N64 C97 C123 167.2(4) . . . . ?
C81 C91 C140 O19 -4.1(7) . . . . ?
C81 C91 C140 C117 178.3(4) . . . . ?
C83 C61 C87 C95 -3.0(6) . . . . ?
C83 C61 C87 C112 178.5(4) . . . . ?
C83 C97 C123 O27 176.7(4) . . . . ?
C83 C97 C123 C95 -3.5(6) . . . . ?
C85 C4 C110 C54 -179.7(5) . . . . ?
C85 C4 C110 C142 -1.1(8) . . . . ?
C87 C61 C83 C97 2.7(6) . . . . ?
C87 C95 C123 O27 -177.1(4) . . . . ?
C87 C95 C123 C97 3.1(6) . . . . ?
C87 C112 C113 C119 1.3(8) . . . . ?
C89 C31 C104 C71 -2.3(7) . . . . ?
C91 C3 C73 Br8 -178.3(4) . . . . ?
C91 C3 C73 C11 1.0(8) . . . . ?
C94 C68 C142 O32 -177.4(5) . . . . ?
C94 C68 C142 C110 2.0(7) . . . . ?
C95 C87 C112 C113 -178.2(5) . . . . ?
C97 N64 C81 C91 175.1(4) . . . . ?
C100 C76 C147 C159 0.0(7) . . . . ?
C100 C76 C147 C161 -178.1(4) . . . . ?
C100 C115 C143 Br5 176.1(4) . . . . ?
C100 C115 C143 C159 -0.6(8) . . . . ?
C104 C31 C89 O16 -175.9(4) . . . . ?
C104 C31 C89 C126 4.5(6) . . . . ?
C107 N0AA C66 O25 4.5(10) . . . . ?
C110 C4 C85 Br1 -179.2(4) . . . . ?
C110 C4 C85 C94 1.9(9) . . . . ?
C112 C87 C95 C123 178.5(4) . . . . ?
C112 C113 C119 C26 -2.2(8) . . . . ?
C115 C143 C159 C147 0.6(8) . . . . ?
C117 C11 C73 Br8 177.7(4) . . . . ?
C117 C11 C73 C3 -1.6(8) . . . . ?
C119 C26 C61 C83 -179.3(5) . . . . ?
C119 C26 C61 C87 0.2(7) . . . . ?
C121 N18 C54 C110 175.7(4) . . . . ?
C126 C51 C71 Br4 -178.0(4) . . . . ?
C126 C51 C71 C104 0.6(8) . . . . ?
C128 N29 C153 O3 179.5(7) . . . . ?
C129 C21 C0AA C9 0.8(10) . . . . ?
C134 C24 C33 C35 1.5(7) . . . . ?
C134 C24 C33 C57 -179.3(4) . . . . ?
C142 C68 C94 C85 -1.4(8) . . . . ?
C146 O13 C117 C11 6.4(7) . . . . ?
C146 O13 C117 C140 -175.4(4) . . . . ?
C147 C76 C100 O8 177.0(4) . . . . ?
C147 C76 C100 C115 0.0(7) . . . . ?
C150 N105 C161 C147 -178.2(4) . . . . ?
C159 C147 C161 N105 -171.2(5) . . . . ?
C161 N105 C150 C131 -155.8(4) . . . . ?
C161 N105 C150 C135 28.7(7) . . . . ?
C161 C147 C159 C143 177.9(5) . . . . ?
C2 N55 C102 O4 179.0(7) . . . . ?
C12 N2 C163 O7 173.4(7) . . . . ?
C13 N2 C163 O7 -5.7(12) . . . . ?
C1E N48 C151 O28 178.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.828 0.000 0.000 797.0 24.5 ?
2 0.349 0.547 0.649 147.3 7.1 ?
3 0.651 0.453 0.351 147.3 4.7 ?

_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_14_CCDC_1406230
_database_code_depnum_ccdc_archive 'CCDC 1406230'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C76 H68 N4 Ni4 O16), 12(C H4 O)'
_chemical_formula_sum            'C164 H184 N8 Ni8 O44'
_chemical_formula_weight         3432.72
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.0377(13)
_cell_length_b                   18.3422(13)
_cell_length_c                   29.900(2)
_cell_angle_alpha                71.347(2)
_cell_angle_beta                 71.670(2)
_cell_angle_gamma                67.774(2)
_cell_volume                     8462.6(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            106354
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27858
_reflns_number_total             38045
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1922
_refine_ls_number_reflns         38045
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.054
_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)+(0.1110P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O25-H25A
 0.85 with sigma of 0.01
 O55-H55
 0.85 with sigma of 0.01
 O68-H68
 0.85 with sigma of 0.01
 O70-H70
 0.85 with sigma of 0.01
 O77-H77
 0.85 with sigma of 0.01
 O92-H92
 0.85 with sigma of 0.01
 O98-H98A
 0.85 with sigma of 0.01
 O101-H101
 0.85 with sigma of 0.01
 C22-O1
 1.43 with sigma of 0.02
 O6-C28
 1.43 with sigma of 0.02
 O3-C31
 1.43 with sigma of 0.02
 C10-O12
 1.43 with sigma of 0.02
 O2-C7
 1.43 with sigma of 0.02
 C141-H25A
 1.88654 with sigma of 0.02
 Ni2-H25A
 2.64075 with sigma of 0.02
 C1D-H55
 1.869418 with sigma of 0.02
 Ni12-H55
 2.654961 with sigma of 0.02
 C213-H68
 1.864016 with sigma of 0.02
 Ni15-H68
 2.638839 with sigma of 0.02
 C152-H70
 1.887571 with sigma of 0.02
 Ni13-H70
 2.628461 with sigma of 0.02
 C207-H77
 1.896255 with sigma of 0.02
 Ni4-H77
 2.670523 with sigma of 0.02
 C197-H92
 1.876459 with sigma of 0.02
 Ni10-H92
 2.64467 with sigma of 0.02
 C29-H98A
 1.900785 with sigma of 0.02
 Ni5-H98A
 2.656038 with sigma of 0.02
 C56-H101
 1.859479 with sigma of 0.02
 Ni8-H101
 2.659212 with sigma of 0.02
3. Rigid bond restraints
 C7, H7A, H7B, H7C, O2, H2A, C31, H31A, H31B, O3, H3A, C22, H22A, H22B, H22C,
 O1, H1, C28, H28A, H28B, H28C, O6, H6A, C10, H10D, H10E, H10F, O12, H12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C7 \\sim H7A \\sim H7B \\sim H7C \\sim O2 \\sim H2A \\sim C31 \\sim H31A \\sim
H31B \\sim H31C \\sim O3 \\sim H3A \\sim C22 \\sim H22B \\sim H22C \\sim O1
\\sim H1 \\sim C28 \\sim H28A \\sim H28B \\sim H28C \\sim O6 \\sim H6A \\sim
C10 \\sim H10D \\sim H10E \\sim H10F \\sim O12 \\sim H12: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C7, H7A, H7B, H7C, O2, H2A, C31, H31A, H31B, H31C, O3, H3A, C22, H22A, H22B,
 H22C, O1, H1, C28, H28A, H28B, H28C, O6, H6A, C10, H10D, H10E, H10F, O12, H12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C56(H56A,H56B,H56C), C79(H79A,H79B,
 H79C), C124(H12A,H12B,H12C), C152(H15A,H15B,H15C), C165(H16A,H16B,H16C),
 C213(H21A,H21B,H21C), C1(H1B,H1D,H1E), C1D(H1DA,H1DB,H1DC), C1G(H1GA,H1GB,
 H1GC), C118(H11D,H11E,H11F), C141(H14A,H14B,H14C), C197(H19A,H19B,H19C),
 C207(H20A,H20B,H20C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C28(H28A,H28B,
 H28C), C10(H10D,H10E,H10F)
6.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1C(H1C), C1F(H1F), C1H(H1H), C1K(H1K), C2(H2), C3(H3), C4AA(H4AA),
 C6(H6), C8(H8), C9(H9), C16(H16), C20(H20), C24(H24), C26(H26), C27(H27),
 C35(H35), C36(H36), C48(H48), C53(H53), C76(H76), C87(H87), C91(H91), C94(H94),
  C98(H98), C108(H108), C110(H110), C114(H114), C117(H117), C122(H122),
 C132(H132), C139(H139), C148(H148), C164(H164), C169(H169), C184(H184),
 C188(H188), C219(H219), C232(H232), C238(H238), C0AA(H0AA), C1B(H1BA),
 C1E(H1EA), C1I(H1I), C1J(H1J), C15(H15), C18(H18), C19(H19), C23(H23),
 C25(H25), C33(H33), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C47(H47),
  C49(H49), C52(H52), C59(H59), C63(H63), C69(H69), C73(H73), C81(H81),
 C82(H82), C99(H99), C107(H107), C115(H115), C119(H119), C121(H121), C134(H134),
  C137(H137), C145(H145), C167(H167), C171(H171), C181(H181), C185(H185),
 C196(H196), C240(H240), C241(H241)
6.c Idealised Me refined as rotating group:
 C104(H10A,H10B,H10C), C7(H7A,H7B,H7C)
6.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O3(H3A), O1(H1), O6(H6A), O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1A C 0.2941(2) 0.2595(2) 0.19404(13) 0.0403(8) Uani 1 1 d . . . . .
H1A H 0.2670 0.2201 0.2123 0.048 Uiso 1 1 calc R . . . .
C1C C -0.2260(2) 0.4844(3) 0.17447(16) 0.0524(10) Uani 1 1 d . . . . .
H1C H -0.2581 0.5385 0.1637 0.063 Uiso 1 1 calc R . . . .
C1F C 0.0382(3) 0.7124(3) -0.08177(13) 0.0499(10) Uani 1 1 d . . . . .
H1F H 0.0501 0.6877 -0.1077 0.060 Uiso 1 1 calc R . . . .
C1H C 0.3209(2) 0.7677(3) -0.12223(13) 0.0455(9) Uani 1 1 d . . . . .
H1H H 0.3495 0.7945 -0.1514 0.055 Uiso 1 1 calc R . . . .
C1K C -0.2134(3) 0.3432(3) 0.20472(16) 0.0600(12) Uani 1 1 d . . . . .
H1K H -0.2376 0.3011 0.2145 0.072 Uiso 1 1 calc R . . . .
C2 C 0.3003(2) 0.7010(3) -0.12184(13) 0.0445(9) Uani 1 1 d . . . . .
H2 H 0.3160 0.6823 -0.1507 0.053 Uiso 1 1 calc R . . . .
C3 C 0.1619(4) 0.9386(3) 0.18665(19) 0.0803(17) Uani 1 1 d . . . . .
H3 H 0.1652 0.9901 0.1848 0.096 Uiso 1 1 calc R . . . .
C3AA C -0.0873(2) 0.9634(2) 0.14262(13) 0.0389(8) Uani 1 1 d . . . . .
C4AA C -0.1285(2) 1.0474(2) 0.13828(14) 0.0429(8) Uani 1 1 d . . . . .
H4AA H -0.1434 1.0799 0.1087 0.052 Uiso 1 1 calc R . . . .
C5 C 0.1418(2) 0.8128(2) 0.23504(14) 0.0411(8) Uani 1 1 d . . . . .
C6 C 0.1939(2) 0.6477(2) 0.00739(11) 0.0352(7) Uani 1 1 d . . . . .
H6 H 0.1794 0.6028 0.0078 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3000(2) 0.7939(2) -0.08114(13) 0.0411(8) Uani 1 1 d . . . . .
H8 H 0.3143 0.8390 -0.0817 0.049 Uiso 1 1 calc R . . . .
C9 C 0.0328(3) 0.7936(3) -0.09145(14) 0.0583(12) Uani 1 1 d . . . . .
H9 H 0.0416 0.8238 -0.1240 0.070 Uiso 1 1 calc R . . . .
C11 C -0.3524(2) 0.7188(3) 0.23060(15) 0.0481(9) Uani 1 1 d . . . . .
H11A H -0.3666 0.6844 0.2175 0.072 Uiso 1 1 calc R . . . .
H11B H -0.3659 0.7743 0.2109 0.072 Uiso 1 1 calc R . . . .
H11C H -0.3837 0.7185 0.2640 0.072 Uiso 1 1 calc R . . . .
C12 C 0.0025(2) 0.7867(2) -0.00545(12) 0.0401(8) Uani 1 1 d . . . . .
C13 C 0.2094(2) 0.3980(2) 0.31420(11) 0.0335(7) Uani 1 1 d . . . . .
C16 C 0.1809(2) 0.8230(2) 0.10063(13) 0.0405(8) Uani 1 1 d . . . . .
H16 H 0.1915 0.8634 0.0725 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3747(2) 0.3733(2) 0.14248(12) 0.0373(8) Uani 1 1 d . . . . .
C20 C 0.0147(3) 0.8299(3) -0.05416(14) 0.0516(10) Uani 1 1 d . . . . .
H20 H 0.0103 0.8855 -0.0613 0.062 Uiso 1 1 calc R . . . .
C24 C -0.0680(2) 0.9254(2) 0.10455(13) 0.0371(7) Uani 1 1 d . . . . .
H24 H -0.0801 0.9571 0.0741 0.044 Uiso 1 1 calc R . . . .
C26 C -0.1691(3) 0.4572(3) 0.30747(18) 0.0647(13) Uani 1 1 d . . . . .
H26 H -0.1453 0.4034 0.3239 0.078 Uiso 1 1 calc R . . . .
C27 C -0.0090(2) 0.8291(2) 0.03031(12) 0.0368(8) Uani 1 1 d . . . . .
H27 H -0.0131 0.8848 0.0193 0.044 Uiso 1 1 calc R . . . .
C29 C 0.0116(3) 0.6393(3) 0.31268(13) 0.0552(11) Uani 1 1 d D . . . .
H29A H 0.0602 0.6000 0.3242 0.083 Uiso 1 1 calc R . . . .
H29B H -0.0335 0.6158 0.3245 0.083 Uiso 1 1 calc R . . . .
H29C H -0.0048 0.6882 0.3247 0.083 Uiso 1 1 calc R . . . .
C30 C 0.2478(2) 0.3371(2) 0.17204(12) 0.0354(7) Uani 1 1 d . . . . .
C35 C -0.1470(2) 1.0821(3) 0.17617(15) 0.0516(10) Uani 1 1 d . . . . .
H35 H -0.1759 1.1382 0.1730 0.062 Uiso 1 1 calc R . . . .
C36 C 0.3452(2) 0.4156(2) 0.28378(12) 0.0354(7) Uani 1 1 d . . . . .
H36 H 0.3837 0.4384 0.2590 0.043 Uiso 1 1 calc R . . . .
C48 C -0.0849(2) 0.9539(2) 0.22548(14) 0.0408(8) Uani 1 1 d . . . . .
H48 H -0.0699 0.9228 0.2553 0.049 Uiso 1 1 calc R . . . .
C53 C -0.1235(2) 1.0348(2) 0.22013(15) 0.0479(9) Uani 1 1 d . . . . .
H53 H -0.1346 1.0597 0.2459 0.058 Uiso 1 1 calc R . . . .
C56 C 0.3490(3) 0.6233(3) 0.1221(2) 0.0685(13) Uani 1 1 d D . . . .
H56A H 0.3756 0.6332 0.0877 0.103 Uiso 1 1 calc R . . . .
H56B H 0.3874 0.5793 0.1403 0.103 Uiso 1 1 calc R . . . .
H56C H 0.3332 0.6725 0.1338 0.103 Uiso 1 1 calc R . . . .
C62 C -0.0961(2) 0.3873(2) 0.19226(12) 0.0398(8) Uani 1 1 d . . . . .
C68 C -0.2388(2) 0.6129(2) 0.25746(12) 0.0391(8) Uani 1 1 d . . . . .
C72 C 0.10431(19) 0.4735(2) 0.26740(11) 0.0302(7) Uani 1 1 d . . . . .
C76 C 0.2348(2) 0.3472(2) 0.35665(12) 0.0408(8) Uani 1 1 d . . . . .
H76 H 0.1977 0.3230 0.3817 0.049 Uiso 1 1 calc R . . . .
C79 C 0.1089(2) 0.7842(3) 0.32073(14) 0.0491(10) Uani 1 1 d . . . . .
H79A H 0.0643 0.8356 0.3207 0.074 Uiso 1 1 calc R . . . .
H79B H 0.1589 0.7911 0.3228 0.074 Uiso 1 1 calc R . . . .
H79C H 0.0934 0.7428 0.3486 0.074 Uiso 1 1 calc R . . . .
C85 C -0.06655(19) 0.9150(2) 0.18775(13) 0.0352(7) Uani 1 1 d . . . . .
C86 C 0.0068(2) 0.7040(2) 0.00524(12) 0.0347(7) Uani 1 1 d . . . . .
C87 C 0.3676(2) 0.3664(2) 0.32575(13) 0.0403(8) Uani 1 1 d . . . . .
H87 H 0.4211 0.3557 0.3299 0.048 Uiso 1 1 calc R . . . .
C91 C -0.03176(19) 0.8306(2) 0.19362(12) 0.0336(7) Uani 1 1 d . . . . .
H91 H -0.0205 0.7982 0.2241 0.040 Uiso 1 1 calc R . . . .
C94 C 0.4169(2) 0.2969(2) 0.16445(14) 0.0452(9) Uani 1 1 d . . . . .
H94 H 0.4740 0.2832 0.1623 0.054 Uiso 1 1 calc R . . . .
C98 C 0.2365(2) 0.7803(2) 0.00646(12) 0.0364(7) Uani 1 1 d . . . . .
H98 H 0.2513 0.8247 0.0067 0.044 Uiso 1 1 calc R . . . .
C106 C -0.03150(19) 0.8423(2) 0.11080(12) 0.0330(7) Uani 1 1 d . . . . .
C108 C 0.3767(2) 0.2397(2) 0.18964(13) 0.0443(9) Uani 1 1 d . . . . .
H108 H 0.4066 0.1867 0.2039 0.053 Uiso 1 1 calc R . . . .
C110 C -0.0124(2) 0.3697(2) 0.19087(12) 0.0364(7) Uani 1 1 d . . . . .
H110 H 0.0197 0.3154 0.2010 0.044 Uiso 1 1 calc R . . . .
C114 C 0.3124(2) 0.3317(2) 0.36250(13) 0.0424(8) Uani 1 1 d . . . . .
H114 H 0.3283 0.2975 0.3915 0.051 Uiso 1 1 calc R . . . .
C117 C -0.1339(3) 0.3250(3) 0.20693(14) 0.0477(9) Uani 1 1 d . . . . .
H117 H -0.1034 0.2705 0.2183 0.057 Uiso 1 1 calc R . . . .
C122 C 0.1607(2) 0.3515(2) 0.18094(11) 0.0344(7) Uani 1 1 d . . . . .
H122 H 0.1408 0.3067 0.1979 0.041 Uiso 1 1 calc R . . . .
C124 C 0.4920(2) 0.4185(3) 0.11730(17) 0.0559(11) Uani 1 1 d . . . . .
H12A H 0.5089 0.4668 0.0994 0.084 Uiso 1 1 calc R . . . .
H12B H 0.5262 0.3735 0.1017 0.084 Uiso 1 1 calc R . . . .
H12C H 0.4986 0.4041 0.1506 0.084 Uiso 1 1 calc R . . . .
C126 C 0.2571(2) 0.7553(2) -0.03742(11) 0.0351(7) Uani 1 1 d . . . . .
C132 C -0.2521(3) 0.4848(3) 0.3082(2) 0.0758(16) Uani 1 1 d . . . . .
H132 H -0.2854 0.4508 0.3260 0.091 Uiso 1 1 calc R . . . .
C136 C 0.0266(2) 0.6681(2) -0.03508(12) 0.0396(8) Uani 1 1 d . . . . .
C139 C 0.2402(2) 0.4879(2) 0.23430(11) 0.0311(7) Uani 1 1 d . . . . .
H139 H 0.2783 0.5104 0.2090 0.037 Uiso 1 1 calc R . . . .
C148 C -0.2867(2) 0.5624(3) 0.28294(16) 0.0556(11) Uani 1 1 d . . . . .
H148 H -0.3436 0.5811 0.2831 0.067 Uiso 1 1 calc R . . . .
C150 C 0.1562(2) 0.7843(2) 0.19229(13) 0.0381(8) Uani 1 1 d . . . . .
C152 C 0.1502(3) 0.4406(3) 0.04563(17) 0.0632(13) Uani 1 1 d D . . . .
H15A H 0.2005 0.4488 0.0227 0.095 Uiso 1 1 calc R . . . .
H15B H 0.1133 0.4392 0.0281 0.095 Uiso 1 1 calc R . . . .
H15C H 0.1642 0.3893 0.0694 0.095 Uiso 1 1 calc R . . . .
C154 C 0.2891(2) 0.3955(2) 0.14410(12) 0.0337(7) Uani 1 1 d . . . . .
C156 C 0.2659(2) 0.4332(2) 0.27657(12) 0.0318(7) Uani 1 1 d . . . . .
C157 C 0.1620(2) 0.5083(2) 0.22947(11) 0.0292(7) Uani 1 1 d . . . . .
C159 C -0.1442(2) 0.4684(2) 0.17606(13) 0.0413(8) Uani 1 1 d . . . . .
C164 C 0.2575(2) 0.6621(2) -0.08006(12) 0.0401(8) Uani 1 1 d . . . . .
H164 H 0.2429 0.6178 -0.0806 0.048 Uiso 1 1 calc R . . . .
C165 C 0.0612(3) 0.5472(3) -0.06060(13) 0.0559(11) Uani 1 1 d . . . . .
H16A H 0.0232 0.5727 -0.0825 0.084 Uiso 1 1 calc R . . . .
H16B H 0.0639 0.4903 -0.0473 0.084 Uiso 1 1 calc R . . . .
H16C H 0.1159 0.5508 -0.0785 0.084 Uiso 1 1 calc R . . . .
C169 C 0.1465(3) 0.8868(3) 0.23146(16) 0.0589(12) Uani 1 1 d . . . . .
H169 H 0.1390 0.9032 0.2601 0.071 Uiso 1 1 calc R . . . .
C174 C 0.1744(2) 0.6729(2) 0.04941(11) 0.0313(7) Uani 1 1 d . . . . .
C176 C -0.1539(2) 0.5879(2) 0.25668(12) 0.0370(8) Uani 1 1 d . . . . .
C177 C 0.2353(2) 0.6877(2) -0.03651(11) 0.0354(7) Uani 1 1 d . . . . .
C179 C 0.1697(3) 0.8393(3) 0.14716(14) 0.0465(9) Uani 1 1 d . . . . .
C184 C -0.1064(2) 0.5300(2) 0.16141(12) 0.0376(8) Uani 1 1 d . . . . .
H184 H -0.1380 0.5846 0.1511 0.045 Uiso 1 1 calc R . . . .
C188 C 0.1283(2) 0.4199(2) 0.30769(12) 0.0342(7) Uani 1 1 d . . . . .
H188 H 0.0899 0.3966 0.3321 0.041 Uiso 1 1 calc R . . . .
C192 C 0.1957(2) 0.7411(2) 0.04854(11) 0.0320(7) Uani 1 1 d . . . . .
C213 C -0.1937(2) 0.7834(3) 0.12550(15) 0.0504(10) Uani 1 1 d D . . . .
H21A H -0.1792 0.8046 0.0905 0.076 Uiso 1 1 calc R . . . .
H21B H -0.2041 0.8254 0.1423 0.076 Uiso 1 1 calc R . . . .
H21C H -0.2433 0.7674 0.1336 0.076 Uiso 1 1 calc R . . . .
C217 C -0.1189(2) 0.5079(2) 0.28258(13) 0.0421(8) Uani 1 1 d . . . . .
C219 C -0.0338(2) 0.4724(2) 0.28513(13) 0.0403(8) Uani 1 1 d . . . . .
H219 H -0.0181 0.4206 0.3062 0.048 Uiso 1 1 calc R . . . .
C222 C -0.01397(19) 0.7948(2) 0.15651(12) 0.0308(7) Uani 1 1 d . . . . .
C232 C 0.1725(3) 0.9156(3) 0.14492(18) 0.0672(13) Uani 1 1 d . . . . .
H232 H 0.1817 0.9518 0.1144 0.081 Uiso 1 1 calc R . . . .
C236 C 0.0231(2) 0.4303(2) 0.17508(11) 0.0318(7) Uani 1 1 d . . . . .
C238 C -0.2603(3) 0.4234(3) 0.18824(18) 0.0633(12) Uani 1 1 d . . . . .
H238 H -0.3155 0.4351 0.1867 0.076 Uiso 1 1 calc R . . . .
C243 C -0.0254(2) 0.5131(2) 0.16164(11) 0.0319(7) Uani 1 1 d . . . . .
N19 N 0.02010(14) 0.71294(14) 0.16079(8) 0.0182(4) Uani 1 1 d . . . . .
N28 N 0.17740(17) 0.75801(17) 0.09461(10) 0.0324(6) Uani 1 1 d . . . . .
N51 N 0.02278(17) 0.50564(18) 0.26096(9) 0.0334(6) Uani 1 1 d . . . . .
N111 N 0.10810(17) 0.41921(17) 0.16800(9) 0.0314(6) Uani 1 1 d . . . . .
Ni5 Ni 0.00750(2) 0.61119(3) 0.21403(2) 0.02862(10) Uani 1 1 d D . . . .
Ni8 Ni 0.15420(2) 0.66715(2) 0.14715(2) 0.02810(10) Uani 1 1 d D . . . .
Ni13 Ni 0.13469(2) 0.52048(2) 0.12933(2) 0.02796(10) Uani 1 1 d D . . . .
Ni15 Ni -0.00216(3) 0.68295(3) 0.10683(2) 0.02988(10) Uani 1 1 d D . . . .
O1AA O 0.40783(15) 0.43486(16) 0.11761(9) 0.0438(6) Uani 1 1 d . . . . .
O2AA O 0.12354(15) 0.75967(16) 0.27707(9) 0.0420(6) Uani 1 1 d . . . . .
O13 O -0.26712(14) 0.68888(16) 0.22977(9) 0.0415(6) Uani 1 1 d . . . . .
O27 O 0.15442(14) 0.71137(14) 0.19868(8) 0.0341(5) Uani 1 1 d . . . . .
O57 O -0.11276(14) 0.63922(14) 0.23134(8) 0.0345(5) Uani 1 1 d . . . . .
O62 O 0.03250(17) 0.58841(16) -0.02169(8) 0.0442(6) Uani 1 1 d . . . . .
O68 O -0.12847(14) 0.71555(16) 0.14005(8) 0.0381(5) Uani 1 1 d D . . . .
H68 H -0.1402(12) 0.698(2) 0.1707(4) 0.057 Uiso 1 1 d DR . . . .
O70 O 0.11123(15) 0.50448(15) 0.06947(8) 0.0360(5) Uani 1 1 d D . . . .
H70 H 0.0735(18) 0.5404(15) 0.0561(11) 0.054 Uiso 1 1 d DR . . . .
O73 O 0.25440(14) 0.46822(13) 0.11906(8) 0.0325(5) Uani 1 1 d . . . . .
O83 O -0.00396(14) 0.65693(14) 0.04865(8) 0.0344(5) Uani 1 1 d . . . . .
O90 O 0.13305(13) 0.63747(13) 0.09231(7) 0.0291(5) Uani 1 1 d . . . . .
O98 O 0.03028(15) 0.65955(15) 0.26132(8) 0.0356(5) Uani 1 1 d D . . . .
H98A H 0.0706(17) 0.679(2) 0.2509(7) 0.053 Uiso 1 1 d DR . . . .
O100 O 0.01141(13) 0.57043(14) 0.15110(7) 0.0298(5) Uani 1 1 d . . . . .
O101 O 0.27859(14) 0.60158(15) 0.12881(9) 0.0359(5) Uani 1 1 d D . . . .
H101 H 0.2937(11) 0.5538(11) 0.1244(15) 0.054 Uiso 1 1 d DR . . . .
O115 O 0.13228(13) 0.56190(13) 0.19049(7) 0.0282(5) Uani 1 1 d . . . . .
O123 O -0.01443(16) 0.79816(17) 0.07608(10) 0.0491(7) Uani 1 1 d . . . . .
C0AA C 0.5551(2) 0.4453(2) 0.36216(16) 0.0495(10) Uani 1 1 d . . . . .
H0AA H 0.5605 0.4093 0.3436 0.059 Uiso 1 1 calc R . . . .
C1 C -0.0582(2) 1.0587(3) 0.44879(16) 0.0506(10) Uani 1 1 d . . . . .
H1B H -0.0760 1.0533 0.4226 0.076 Uiso 1 1 calc R . . . .
H1D H -0.0906 1.1112 0.4568 0.076 Uiso 1 1 calc R . . . .
H1E H -0.0662 1.0153 0.4774 0.076 Uiso 1 1 calc R . . . .
C1AA C 0.1440(2) 1.0535(2) 0.26769(14) 0.0419(9) Uani 1 1 d . . . . .
C1B C 0.2232(2) 0.7478(4) 0.63235(16) 0.0679(15) Uani 1 1 d . . . . .
H1BA H 0.2188 0.6946 0.6423 0.081 Uiso 1 1 calc R . . . .
C1D C 0.1004(3) 0.8598(3) 0.43579(18) 0.0591(11) Uani 1 1 d D . . . .
H1DA H 0.0558 0.8929 0.4189 0.089 Uiso 1 1 calc R . . . .
H1DB H 0.0805 0.8591 0.4704 0.089 Uiso 1 1 calc R . . . .
H1DC H 0.1193 0.8044 0.4314 0.089 Uiso 1 1 calc R . . . .
C1E C 0.2925(3) 0.5625(3) 0.4355(2) 0.0742(15) Uani 1 1 d . . . . .
H1EA H 0.2913 0.5332 0.4681 0.089 Uiso 1 1 calc R . . . .
C1G C 0.3832(2) 1.0506(2) 0.55527(12) 0.0399(8) Uani 1 1 d . . . . .
H1GA H 0.3609 1.1070 0.5387 0.060 Uiso 1 1 calc R . . . .
H1GB H 0.4309 1.0448 0.5667 0.060 Uiso 1 1 calc R . . . .
H1GC H 0.3410 1.0352 0.5830 0.060 Uiso 1 1 calc R . . . .
C1I C 0.2782(3) 1.0641(2) 0.22081(14) 0.0428(9) Uani 1 1 d . . . . .
H1I H 0.3118 1.0852 0.1917 0.051 Uiso 1 1 calc R . . . .
C1J C 0.4786(2) 0.6671(2) 0.35779(13) 0.0358(7) Uani 1 1 d . . . . .
H1J H 0.4636 0.6886 0.3273 0.043 Uiso 1 1 calc R . . . .
C1L C 0.3000(3) 0.6463(3) 0.33898(19) 0.0548(11) Uani 1 1 d . . . . .
C2AA C 0.4863(2) 0.7846(2) 0.52412(12) 0.0351(7) Uani 1 1 d . . . . .
C4 C 0.49720(19) 1.1659(2) 0.28636(11) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.6631(2) 1.1565(2) 0.26234(12) 0.0378(8) Uani 1 1 d . . . . .
H15 H 0.7192 1.1540 0.2543 0.045 Uiso 1 1 calc R . . . .
C18 C 0.1552(3) 1.1412(2) 0.18640(17) 0.0584(12) Uani 1 1 d . . . . .
H18 H 0.1870 1.1660 0.1579 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6039(2) 1.2305(2) 0.25031(11) 0.0346(7) Uani 1 1 d . . . . .
H19 H 0.6201 1.2777 0.2342 0.042 Uiso 1 1 calc R . . . .
C23 C 0.27260(19) 0.8989(2) 0.51871(11) 0.0350(7) Uani 1 1 d . . . . .
H23 H 0.2772 0.9519 0.5096 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4972(2) 0.7275(2) 0.49731(12) 0.0362(7) Uani 1 1 d . . . . .
H25 H 0.5187 0.6717 0.5116 0.043 Uiso 1 1 calc R . . . .
C33 C 0.2365(2) 0.9025(4) 0.60523(13) 0.0606(13) Uani 1 1 d . . . . .
H33 H 0.2415 0.9553 0.5966 0.073 Uiso 1 1 calc R . . . .
C37 C 0.5132(2) 0.5821(2) 0.37327(14) 0.0383(8) Uani 1 1 d . . . . .
C38 C 0.1043(2) 1.2255(2) 0.31899(12) 0.0357(7) Uani 1 1 d . . . . .
H38 H 0.1225 1.2661 0.2937 0.043 Uiso 1 1 calc R . . . .
C39 C 0.4832(2) 0.8003(3) 0.60250(13) 0.0451(9) Uani 1 1 d . . . . .
H39 H 0.4924 0.7771 0.6344 0.054 Uiso 1 1 calc R . . . .
C42 C 0.5289(2) 0.6044(2) 0.44533(13) 0.0382(8) Uani 1 1 d . . . . .
H42 H 0.5468 0.5837 0.4749 0.046 Uiso 1 1 calc R . . . .
C43 C 0.5227(2) 1.2359(2) 0.26146(11) 0.0324(7) Uani 1 1 d . . . . .
H43 H 0.4831 1.2865 0.2526 0.039 Uiso 1 1 calc R . . . .
C44 C 0.5821(2) 0.4150(2) 0.40619(16) 0.0499(10) Uani 1 1 d . . . . .
H44 H 0.6059 0.3584 0.4170 0.060 Uiso 1 1 calc R . . . .
C46 C 0.16191(19) 1.1614(2) 0.34407(11) 0.0303(7) Uani 1 1 d . . . . .
C47 C 0.24605(19) 1.1597(2) 0.32640(11) 0.0300(7) Uani 1 1 d . . . . .
H47 H 0.2573 1.2050 0.3023 0.036 Uiso 1 1 calc R . . . .
C49 C 0.5209(2) 0.5276(2) 0.34651(15) 0.0464(9) Uani 1 1 d . . . . .
H49 H 0.5022 0.5481 0.3172 0.056 Uiso 1 1 calc R . . . .
C50 C 0.2434(2) 0.7831(3) 0.58188(13) 0.0477(10) Uani 1 1 d . . . . .
C52 C 0.2160(3) 0.8662(4) 0.65265(15) 0.0768(17) Uani 1 1 d . . . . .
H52 H 0.2056 0.8942 0.6768 0.092 Uiso 1 1 calc R . . . .
C57 C 0.2506(2) 0.8626(3) 0.56843(12) 0.0432(9) Uani 1 1 d . . . . .
C59 C 0.6413(2) 1.0870(2) 0.28576(11) 0.0328(7) Uani 1 1 d . . . . .
H59 H 0.6825 1.0368 0.2930 0.039 Uiso 1 1 calc R . . . .
C63 C 0.0585(3) 1.0729(2) 0.27034(18) 0.0544(11) Uani 1 1 d . . . . .
H63 H 0.0245 1.0506 0.2987 0.065 Uiso 1 1 calc R . . . .
C65 C 0.0482(2) 1.1119(2) 0.39549(12) 0.0337(7) Uani 1 1 d . . . . .
C69 C 0.0257(3) 1.1239(3) 0.2316(2) 0.0655(14) Uani 1 1 d . . . . .
H69 H -0.0311 1.1361 0.2334 0.079 Uiso 1 1 calc R . . . .
C73 C -0.0054(2) 1.1733(2) 0.36895(13) 0.0400(8) Uani 1 1 d . . . . .
H73 H -0.0618 1.1768 0.3770 0.048 Uiso 1 1 calc R . . . .
C77 C 0.3134(2) 1.0118(2) 0.25838(12) 0.0351(7) Uani 1 1 d . . . . .
C80 C 0.5396(2) 0.5510(2) 0.41781(13) 0.0387(8) Uani 1 1 d . . . . .
C81 C 0.3024(3) 0.5659(3) 0.3531(2) 0.0713(15) Uani 1 1 d . . . . .
H81 H 0.3071 0.5385 0.3298 0.086 Uiso 1 1 calc R . . . .
C82 C 0.0731(3) 1.1577(3) 0.1904(2) 0.0670(14) Uani 1 1 d . . . . .
H82 H 0.0486 1.1931 0.1643 0.080 Uiso 1 1 calc R . . . .
C89 C 0.49323(19) 0.6863(2) 0.43052(11) 0.0328(7) Uani 1 1 d . . . . .
C99 C 0.0236(2) 1.2299(2) 0.33036(13) 0.0408(8) Uani 1 1 d . . . . .
H99 H -0.0130 1.2718 0.3120 0.049 Uiso 1 1 calc R . . . .
C104 C 0.3146(3) 0.6535(3) 0.2558(2) 0.0705(15) Uani 1 1 d . . . . .
H10A H 0.3196 0.6920 0.2244 0.106 Uiso 1 1 calc GR . . . .
H10B H 0.2658 0.6370 0.2623 0.106 Uiso 1 1 calc GR . . . .
H10C H 0.3635 0.6058 0.2553 0.106 Uiso 1 1 calc GR . . . .
C107 C 0.5745(2) 0.4651(2) 0.43278(15) 0.0463(9) Uani 1 1 d . . . . .
H107 H 0.5927 0.4431 0.4623 0.056 Uiso 1 1 calc R . . . .
C111 C 0.45944(18) 0.8702(2) 0.50674(11) 0.0310(7) Uani 1 1 d . . . . .
C115 C 0.2978(4) 0.5250(3) 0.4019(3) 0.0864(19) Uani 1 1 d . . . . .
H115 H 0.2986 0.4702 0.4114 0.104 Uiso 1 1 calc R . . . .
C118 C 0.7853(2) 0.8044(3) 0.27467(16) 0.0520(10) Uani 1 1 d . . . . .
H11D H 0.8116 0.7885 0.2437 0.078 Uiso 1 1 calc R . . . .
H11E H 0.8010 0.7579 0.3011 0.078 Uiso 1 1 calc R . . . .
H11F H 0.8033 0.8482 0.2752 0.078 Uiso 1 1 calc R . . . .
C119 C 0.2840(2) 0.6782(2) 0.46154(16) 0.0473(9) Uani 1 1 d . . . . .
H119 H 0.2798 0.6437 0.4930 0.057 Uiso 1 1 calc R . . . .
C120 C 0.13389(19) 1.10357(19) 0.38330(11) 0.0293(7) Uani 1 1 d . . . . .
C121 C 0.2102(3) 0.7875(4) 0.66628(15) 0.0798(19) Uani 1 1 d . . . . .
H121 H 0.1971 0.7622 0.6996 0.096 Uiso 1 1 calc R . . . .
C128 C 0.39030(18) 1.10184(19) 0.32410(10) 0.0272(6) Uani 1 1 d . . . . .
C129 C 0.6656(2) 0.8945(2) 0.24543(13) 0.0412(8) Uani 1 1 d . . . . .
C134 C 0.41307(19) 1.1703(2) 0.30030(11) 0.0303(7) Uani 1 1 d . . . . .
H134 H 0.3723 1.2208 0.2931 0.036 Uiso 1 1 calc R . . . .
C137 C 0.4531(2) 1.0090(2) 0.22154(12) 0.0396(8) Uani 1 1 d . . . . .
H137 H 0.4337 1.0512 0.1957 0.048 Uiso 1 1 calc R . . . .
C141 C 0.3203(2) 1.1216(2) 0.43896(14) 0.0403(8) Uani 1 1 d D . . . .
H14A H 0.2830 1.1602 0.4182 0.060 Uiso 1 1 calc R . . . .
H14B H 0.3742 1.1303 0.4267 0.060 Uiso 1 1 calc R . . . .
H14C H 0.2979 1.1297 0.4720 0.060 Uiso 1 1 calc R . . . .
C144 C 0.55729(19) 1.0904(2) 0.29902(10) 0.0283(6) Uani 1 1 d . . . . .
C145 C 0.53228(19) 1.0208(2) 0.32466(11) 0.0290(6) Uani 1 1 d . . . . .
H145 H 0.5723 0.9706 0.3335 0.035 Uiso 1 1 calc R . . . .
C167 C 0.4998(2) 0.7515(3) 0.57210(12) 0.0427(9) Uani 1 1 d . . . . .
H167 H 0.5206 0.6945 0.5831 0.051 Uiso 1 1 calc R . . . .
C171 C 0.2545(2) 0.7458(3) 0.54527(14) 0.0487(10) Uani 1 1 d . . . . .
H171 H 0.2469 0.6942 0.5539 0.058 Uiso 1 1 calc R . . . .
C181 C 0.4526(2) 0.8848(2) 0.58674(12) 0.0408(8) Uani 1 1 d . . . . .
H181 H 0.4405 0.9186 0.6081 0.049 Uiso 1 1 calc R . . . .
C185 C 0.1815(2) 0.9986(2) 0.30638(14) 0.0401(8) Uani 1 1 d . . . . .
H185 H 0.1491 0.9747 0.3349 0.048 Uiso 1 1 calc R . . . .
C189 C 0.1933(3) 1.0869(2) 0.22472(14) 0.0458(9) Uani 1 1 d . . . . .
C194 C 0.28711(18) 0.8596(2) 0.48406(11) 0.0318(7) Uani 1 1 d . . . . .
C196 C 0.5879(3) 1.0232(3) 0.17959(14) 0.0538(10) Uani 1 1 d . . . . .
H196 H 0.5619 1.0666 0.1564 0.065 Uiso 1 1 calc R . . . .
C197 C 0.6445(2) 0.7835(3) 0.39321(15) 0.0534(11) Uani 1 1 d D . . . .
H19A H 0.6892 0.8070 0.3761 0.080 Uiso 1 1 calc R . . . .
H19B H 0.6603 0.7292 0.3877 0.080 Uiso 1 1 calc R . . . .
H19C H 0.6337 0.7800 0.4279 0.080 Uiso 1 1 calc R . . . .
C200 C 0.5400(2) 0.9795(2) 0.21853(13) 0.0416(8) Uani 1 1 d . . . . .
C201 C 0.2884(2) 0.6461(2) 0.42263(18) 0.0538(11) Uani 1 1 d . . . . .
C204 C 0.5796(2) 0.9126(2) 0.25179(12) 0.0373(8) Uani 1 1 d . . . . .
C207 C 0.4010(3) 0.8266(3) 0.23070(15) 0.0626(12) Uani 1 1 d D . . . .
H20A H 0.4449 0.8496 0.2104 0.094 Uiso 1 1 calc R . . . .
H20B H 0.3483 0.8628 0.2229 0.094 Uiso 1 1 calc R . . . .
H20C H 0.4120 0.7736 0.2246 0.094 Uiso 1 1 calc R . . . .
C215 C 0.4399(2) 0.9189(2) 0.54019(12) 0.0351(7) Uani 1 1 d . . . . .
C223 C 0.2914(2) 0.6897(2) 0.37385(17) 0.0464(9) Uani 1 1 d . . . . .
C226 C 0.2759(2) 0.7812(2) 0.49726(13) 0.0379(8) Uani 1 1 d . . . . .
C227 C 0.46647(19) 0.7185(2) 0.38556(12) 0.0322(7) Uani 1 1 d . . . . .
C229 C 0.2634(2) 0.9805(2) 0.30269(12) 0.0336(7) Uani 1 1 d . . . . .
C240 C 0.7101(3) 0.9392(3) 0.20807(14) 0.0508(10) Uani 1 1 d . . . . .
H240 H 0.7675 0.9261 0.2048 0.061 Uiso 1 1 calc R . . . .
C241 C 0.6699(3) 1.0038(3) 0.17509(15) 0.0582(11) Uani 1 1 d . . . . .
H241 H 0.7003 1.0344 0.1492 0.070 Uiso 1 1 calc R . . . .
C246 C 0.45049(18) 1.02527(19) 0.33691(10) 0.0263(6) Uani 1 1 d . . . . .
N24 N 0.48019(16) 0.74561(18) 0.45509(10) 0.0331(6) Uani 1 1 d . . . . .
N46 N 0.39837(19) 0.98227(17) 0.25728(10) 0.0357(6) Uani 1 1 d . . . . .
N53 N 0.30822(15) 1.10123(16) 0.34069(9) 0.0274(5) Uani 1 1 d . . . . .
N109 N 0.28520(17) 0.74972(18) 0.45765(11) 0.0384(7) Uani 1 1 d . . . . .
Ni2 Ni 0.30033(2) 1.00126(2) 0.39024(2) 0.02561(9) Uani 1 1 d D . . . .
Ni4 Ni 0.42387(3) 0.89013(3) 0.31194(2) 0.02985(10) Uani 1 1 d D . . . .
Ni10 Ni 0.45086(2) 0.85608(2) 0.41402(2) 0.02711(10) Uani 1 1 d D . . . .
Ni12 Ni 0.29182(2) 0.83297(3) 0.39567(2) 0.03054(10) Uani 1 1 d D . . . .
O0AA O 0.02686(14) 1.05346(15) 0.43361(9) 0.0410(6) Uani 1 1 d . . . . .
O17 O 0.30709(18) 0.69080(18) 0.29280(13) 0.0573(8) Uani 1 1 d . . . . .
O25 O 0.32860(14) 1.04162(14) 0.43893(8) 0.0322(5) Uani 1 1 d D . . . .
H25A H 0.3711(15) 1.0095(11) 0.4503(11) 0.048 Uiso 1 1 d DR . . . .
O29 O 0.44937(13) 0.90771(14) 0.46253(7) 0.0315(5) Uani 1 1 d . . . . .
O31 O 0.69773(15) 0.83165(16) 0.28052(9) 0.0446(6) Uani 1 1 d . . . . .
O37 O 0.40741(14) 0.99938(15) 0.52252(8) 0.0359(5) Uani 1 1 d . . . . .
O39 O 0.54279(14) 0.86641(14) 0.28810(8) 0.0359(5) Uani 1 1 d . . . . .
O43 O 0.18046(13) 1.04102(14) 0.40951(8) 0.0321(5) Uani 1 1 d . . . . .
O47 O 0.42342(13) 0.95998(13) 0.35983(7) 0.0279(5) Uani 1 1 d . . . . .
O55 O 0.16675(14) 0.89296(15) 0.41644(10) 0.0432(6) Uani 1 1 d D . . . .
H55 H 0.1499(12) 0.9377(13) 0.4252(15) 0.065 Uiso 1 1 d DR . . . .
O77 O 0.39773(17) 0.81742(16) 0.27995(9) 0.0418(6) Uani 1 1 d D . . . .
H77 H 0.362(2) 0.793(2) 0.2974(6) 0.063 Uiso 1 1 d DR . . . .
O88 O 0.28720(15) 0.76566(15) 0.35770(10) 0.0416(6) Uani 1 1 d . . . . .
O92 O 0.57329(14) 0.83274(15) 0.37580(8) 0.0368(5) Uani 1 1 d D . . . .
H92 H 0.5826(12) 0.830(2) 0.3465(5) 0.055 Uiso 1 1 d DR . . . .
O95 O 0.30082(13) 0.93291(13) 0.34039(8) 0.0305(5) Uani 1 1 d . . . . .
O103 O 0.31554(13) 0.88904(13) 0.43603(7) 0.0281(5) Uani 1 1 d . . . . .
O105 O 0.42677(13) 0.79933(13) 0.37368(8) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.0773(9) 0.1906(12) 0.5187(7) 0.344(9) Uani 1 1 d D U . . .
H7A H 0.0645 0.2444 0.4971 0.516 Uiso 1 1 calc GR U . . .
H7B H 0.1152 0.1864 0.5375 0.516 Uiso 1 1 calc GR U . . .
H7C H 0.0266 0.1820 0.5408 0.516 Uiso 1 1 calc GR U . . .
O2 O 0.1145(4) 0.1308(6) 0.49089(18) 0.207(4) Uani 1 1 d D U . . .
H2A H 0.0951 0.1468 0.4661 0.310 Uiso 1 1 calc GR U . . .
C31 C 0.5366(8) 0.6510(8) 0.1471(6) 0.250(7) Uani 1 1 d D U . . .
H31A H 0.5143 0.6929 0.1205 0.376 Uiso 1 1 calc R U . . .
H31B H 0.5798 0.6641 0.1533 0.376 Uiso 1 1 calc R U . . .
H31C H 0.4926 0.6485 0.1763 0.376 Uiso 1 1 calc R U . . .
O3 O 0.5689(5) 0.5774(4) 0.1347(3) 0.173(3) Uani 1 1 d D U . . .
H3A H 0.5604 0.5409 0.1593 0.259 Uiso 1 1 calc GR U . . .
C22 C 0.3872(4) 0.5212(7) 0.0090(3) 0.178(4) Uani 1 1 d D U . . .
H22A H 0.3586 0.5686 0.0232 0.267 Uiso 1 1 calc R U . . .
H22B H 0.3999 0.5389 -0.0264 0.267 Uiso 1 1 calc R U . . .
H22C H 0.4384 0.4908 0.0202 0.267 Uiso 1 1 calc R U . . .
O1 O 0.3347(3) 0.4693(4) 0.02387(14) 0.137(2) Uani 1 1 d D U . . .
H1 H 0.3125 0.4656 0.0534 0.205 Uiso 1 1 calc GR U . . .
C28 C 0.4704(7) 0.6962(10) -0.0209(4) 0.233(6) Uani 1 1 d D U . . .
H28A H 0.4601 0.7460 -0.0463 0.349 Uiso 1 1 calc R U . . .
H28B H 0.4257 0.6730 -0.0128 0.349 Uiso 1 1 calc R U . . .
H28C H 0.5225 0.6572 -0.0326 0.349 Uiso 1 1 calc R U . . .
O6 O 0.4749(5) 0.7149(5) 0.0231(3) 0.180(3) Uani 1 1 d D U . . .
H6A H 0.5221 0.6906 0.0286 0.270 Uiso 1 1 calc GR U . . .
C10 C -0.2411(6) 0.5557(6) 0.4020(4) 0.161(4) Uani 1 1 d D U . . .
H10D H -0.2221 0.5725 0.3669 0.242 Uiso 1 1 calc R U . . .
H10E H -0.2899 0.5982 0.4134 0.242 Uiso 1 1 calc R U . . .
H10F H -0.2548 0.5056 0.4097 0.242 Uiso 1 1 calc R U . . .
O12 O -0.1786(7) 0.5426(5) 0.4251(5) 0.244(5) Uani 1 1 d D U . . .
H12 H -0.1578 0.5805 0.4127 0.365 Uiso 1 1 calc GR 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
C1A H1A 0.9500 . ?
C1A C30 1.416(5) . ?
C1A C108 1.367(5) . ?
C1C H1C 0.9500 . ?
C1C C159 1.405(5) . ?
C1C C238 1.368(6) . ?
C1F H1F 0.9500 . ?
C1F C9 1.394(6) . ?
C1F C136 1.368(5) . ?
C1H H1H 0.9500 . ?
C1H C2 1.402(6) . ?
C1H C8 1.354(5) . ?
C1K H1K 0.9500 . ?
C1K C117 1.362(6) . ?
C1K C238 1.405(7) . ?
C2 H2 0.9500 . ?
C2 C164 1.380(5) . ?
C3 H3 0.9500 . ?
C3 C169 1.389(7) . ?
C3 C232 1.377(6) . ?
C3AA C4AA 1.418(5) . ?
C3AA C24 1.406(5) . ?
C3AA C85 1.431(5) . ?
C4AA H4AA 0.9500 . ?
C4AA C35 1.364(5) . ?
C5 C150 1.446(5) . ?
C5 C169 1.358(5) . ?
C5 O2AA 1.355(5) . ?
C6 H6 0.9500 . ?
C6 C174 1.373(4) . ?
C6 C177 1.414(5) . ?
C8 H8 0.9500 . ?
C8 C126 1.412(5) . ?
C9 H9 0.9500 . ?
C9 C20 1.369(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 O13 1.420(4) . ?
C12 C20 1.411(5) . ?
C12 C27 1.435(5) . ?
C12 C86 1.423(5) . ?
C13 C76 1.406(5) . ?
C13 C156 1.426(5) . ?
C13 C188 1.422(5) . ?
C16 H16 0.9500 . ?
C16 C179 1.453(5) . ?
C16 N28 1.287(4) . ?
C17 C94 1.376(5) . ?
C17 C154 1.429(5) . ?
C17 O1AA 1.371(4) . ?
C20 H20 0.9500 . ?
C24 H24 0.9500 . ?
C24 C106 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C132 1.384(6) . ?
C26 C217 1.416(5) . ?
C27 H27 0.9500 . ?
C27 O123 1.290(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O98 1.419(4) . ?
C30 C122 1.441(5) . ?
C30 C154 1.428(5) . ?
C35 H35 0.9500 . ?
C35 C53 1.415(6) . ?
C36 H36 0.9500 . ?
C36 C87 1.368(5) . ?
C36 C156 1.413(4) . ?
C48 H48 0.9500 . ?
C48 C53 1.361(5) . ?
C48 C85 1.412(5) . ?
C53 H53 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 O101 1.409(5) . ?
C62 C110 1.409(5) . ?
C62 C117 1.430(5) . ?
C62 C159 1.423(6) . ?
C68 C148 1.388(6) . ?
C68 C176 1.417(5) . ?
C68 O13 1.370(5) . ?
C72 C157 1.441(4) . ?
C72 C188 1.361(5) . ?
C72 N51 1.413(4) . ?
C76 H76 0.9500 . ?
C76 C114 1.375(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 O2AA 1.431(4) . ?
C85 C91 1.406(5) . ?
C86 C136 1.440(5) . ?
C86 O83 1.311(4) . ?
C87 H87 0.9500 . ?
C87 C114 1.396(5) . ?
C91 H91 0.9500 . ?
C91 C222 1.360(4) . ?
C94 H94 0.9500 . ?
C94 C108 1.385(6) . ?
C98 H98 0.9500 . ?
C98 C126 1.421(5) . ?
C98 C192 1.372(5) . ?
C106 C222 1.425(5) . ?
C106 O123 1.406(4) . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C110 C236 1.370(5) . ?
C114 H114 0.9500 . ?
C117 H117 0.9500 . ?
C122 H122 0.9500 . ?
C122 N111 1.275(4) . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?
C124 O1AA 1.430(4) . ?
C126 C177 1.426(5) . ?
C132 H132 0.9500 . ?
C132 C148 1.386(7) . ?
C136 O62 1.358(5) . ?
C139 H139 0.9500 . ?
C139 C156 1.423(5) . ?
C139 C157 1.358(4) . ?
C148 H148 0.9500 . ?
C150 C179 1.417(5) . ?
C150 O27 1.300(4) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C152 O70 1.403(5) . ?
C154 O73 1.325(4) . ?
C157 O115 1.369(4) . ?
C159 C184 1.419(5) . ?
C164 H164 0.9500 . ?
C164 C177 1.413(5) . ?
C165 H16A 0.9800 . ?
C165 H16B 0.9800 . ?
C165 H16C 0.9800 . ?
C165 O62 1.442(4) . ?
C169 H169 0.9500 . ?
C174 C192 1.432(5) . ?
C174 O90 1.362(4) . ?
C176 C217 1.426(5) . ?
C176 O57 1.315(4) . ?
C179 C232 1.399(6) . ?
C184 H184 0.9500 . ?
C184 C243 1.375(5) . ?
C188 H188 0.9500 . ?
C192 N28 1.418(4) . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C213 O68 1.411(4) . ?
C217 C219 1.441(5) . ?
C219 H219 0.9500 . ?
C219 N51 1.288(4) . ?
C222 N19 1.370(4) . ?
C232 H232 0.9500 . ?
C236 C243 1.436(5) . ?
C236 N111 1.423(4) . ?
C238 H238 0.9500 . ?
C243 O100 1.353(4) . ?
N19 Ni5 2.065(2) . ?
N19 Ni8 2.187(2) . ?
N19 Ni15 2.052(2) . ?
N28 Ni8 1.965(3) . ?
N51 Ni5 1.973(3) . ?
N111 Ni13 1.992(3) . ?
Ni5 O57 1.964(2) . ?
Ni5 O98 2.097(2) . ?
Ni5 O100 2.209(2) . ?
Ni5 O115 2.062(2) . ?
Ni8 O27 1.959(2) . ?
Ni8 O90 2.062(2) . ?
Ni8 O101 2.095(2) . ?
Ni8 O115 2.054(2) . ?
Ni13 O70 2.092(2) . ?
Ni13 O73 1.970(2) . ?
Ni13 O90 2.070(2) . ?
Ni13 O100 2.034(2) . ?
Ni13 O115 2.176(2) . ?
Ni15 O68 2.112(2) . ?
Ni15 O83 1.958(2) . ?
Ni15 O90 2.204(2) . ?
Ni15 O100 2.036(2) . ?
Ni15 O123 1.973(3) . ?
O68 H68 0.854(9) . ?
O70 H70 0.849(9) . ?
O98 H98A 0.859(9) . ?
O101 H101 0.854(9) . ?
C0AA H0AA 0.9500 . ?
C0AA C44 1.418(6) . ?
C0AA C49 1.381(5) . ?
C1 H1B 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 O0AA 1.430(4) . ?
C1AA C63 1.427(5) . ?
C1AA C185 1.429(5) . ?
C1AA C189 1.417(6) . ?
C1B H1BA 0.9500 . ?
C1B C50 1.427(5) . ?
C1B C121 1.345(8) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D O55 1.424(4) . ?
C1E H1EA 0.9500 . ?
C1E C115 1.348(8) . ?
C1E C201 1.434(6) . ?
C1G H1GA 0.9800 . ?
C1G H1GB 0.9800 . ?
C1G H1GC 0.9800 . ?
C1G O37 1.429(4) . ?
C1I H1I 0.9500 . ?
C1I C77 1.373(5) . ?
C1I C189 1.403(6) . ?
C1J H1J 0.9500 . ?
C1J C37 1.421(5) . ?
C1J C227 1.362(5) . ?
C1L C81 1.385(6) . ?
C1L C223 1.442(5) . ?
C1L O17 1.355(6) . ?
C2AA C25 1.436(5) . ?
C2AA C111 1.425(5) . ?
C2AA C167 1.427(5) . ?
C4 C43 1.426(5) . ?
C4 C134 1.419(4) . ?
C4 C144 1.422(5) . ?
C15 H15 0.9500 . ?
C15 C19 1.394(5) . ?
C15 C59 1.380(5) . ?
C18 H18 0.9500 . ?
C18 C82 1.368(7) . ?
C18 C189 1.422(5) . ?
C19 H19 0.9500 . ?
C19 C43 1.367(4) . ?
C23 H23 0.9500 . ?
C23 C57 1.417(5) . ?
C23 C194 1.351(5) . ?
C25 H25 0.9500 . ?
C25 N24 1.303(4) . ?
C33 H33 0.9500 . ?
C33 C52 1.358(6) . ?
C33 C57 1.418(6) . ?
C37 C49 1.412(5) . ?
C37 C80 1.425(5) . ?
C38 H38 0.9500 . ?
C38 C46 1.423(5) . ?
C38 C99 1.363(5) . ?
C39 H39 0.9500 . ?
C39 C167 1.366(5) . ?
C39 C181 1.407(6) . ?
C42 H42 0.9500 . ?
C42 C80 1.396(5) . ?
C42 C89 1.374(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C107 1.341(6) . ?
C46 C47 1.433(4) . ?
C46 C120 1.412(5) . ?
C47 H47 0.9500 . ?
C47 N53 1.300(4) . ?
C49 H49 0.9500 . ?
C50 C57 1.429(6) . ?
C50 C171 1.393(6) . ?
C52 H52 0.9500 . ?
C52 C121 1.404(9) . ?
C59 H59 0.9500 . ?
C59 C144 1.422(4) . ?
C63 H63 0.9500 . ?
C63 C69 1.374(6) . ?
C65 C73 1.386(5) . ?
C65 C120 1.432(4) . ?
C65 O0AA 1.360(4) . ?
C69 H69 0.9500 . ?
C69 C82 1.373(7) . ?
C73 H73 0.9500 . ?
C73 C99 1.397(5) . ?
C77 C229 1.433(5) . ?
C77 N46 1.412(4) . ?
C80 C107 1.434(5) . ?
C81 H81 0.9500 . ?
C81 C115 1.403(8) . ?
C82 H82 0.9500 . ?
C89 C227 1.440(5) . ?
C89 N24 1.410(4) . ?
C99 H99 0.9500 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 O17 1.424(5) . ?
C107 H107 0.9500 . ?
C111 C215 1.426(5) . ?
C111 O29 1.315(4) . ?
C115 H115 0.9500 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 O31 1.436(4) . ?
C119 H119 0.9500 . ?
C119 C201 1.432(6) . ?
C119 N109 1.287(5) . ?
C120 O43 1.321(4) . ?
C121 H121 0.9500 . ?
C128 C134 1.373(5) . ?
C128 C246 1.436(4) . ?
C128 N53 1.409(4) . ?
C129 C204 1.422(5) . ?
C129 C240 1.382(5) . ?
C129 O31 1.367(5) . ?
C134 H134 0.9500 . ?
C137 H137 0.9500 . ?
C137 C200 1.434(5) . ?
C137 N46 1.314(5) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C141 O25 1.418(4) . ?
C144 C145 1.419(4) . ?
C145 H145 0.9500 . ?
C145 C246 1.380(4) . ?
C167 H167 0.9500 . ?
C171 H171 0.9500 . ?
C171 C226 1.369(5) . ?
C181 H181 0.9500 . ?
C181 C215 1.384(5) . ?
C185 H185 0.9500 . ?
C185 C229 1.361(5) . ?
C194 C226 1.440(5) . ?
C194 O103 1.366(4) . ?
C196 H196 0.9500 . ?
C196 C200 1.428(5) . ?
C196 C241 1.356(6) . ?
C197 H19A 0.9800 . ?
C197 H19B 0.9800 . ?
C197 H19C 0.9800 . ?
C197 O92 1.407(4) . ?
C200 C204 1.416(5) . ?
C201 C223 1.417(6) . ?
C204 O39 1.312(4) . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C207 O77 1.412(4) . ?
C215 O37 1.357(4) . ?
C223 O88 1.301(5) . ?
C226 N109 1.415(5) . ?
C227 O105 1.363(4) . ?
C229 O95 1.375(4) . ?
C240 H240 0.9500 . ?
C240 C241 1.398(6) . ?
C241 H241 0.9500 . ?
C246 O47 1.360(4) . ?
N24 Ni10 1.975(3) . ?
N46 Ni4 1.964(3) . ?
N53 Ni2 1.976(3) . ?
N109 Ni12 1.992(3) . ?
Ni2 O25 2.090(2) . ?
Ni2 O43 1.957(2) . ?
Ni2 O47 2.056(2) . ?
Ni2 O95 2.230(2) . ?
Ni2 O103 2.048(2) . ?
Ni4 O39 1.957(2) . ?
Ni4 O47 2.202(2) . ?
Ni4 O77 2.119(2) . ?
Ni4 O95 2.046(2) . ?
Ni4 O105 2.052(2) . ?
Ni10 O29 1.959(2) . ?
Ni10 O47 2.078(2) . ?
Ni10 O92 2.092(2) . ?
Ni10 O103 2.210(2) . ?
Ni10 O105 2.050(2) . ?
Ni12 O55 2.089(2) . ?
Ni12 O88 1.963(2) . ?
Ni12 O95 2.058(2) . ?
Ni12 O103 2.037(2) . ?
Ni12 O105 2.203(2) . ?
O25 H25A 0.864(9) . ?
O55 H55 0.855(9) . ?
O77 H77 0.863(9) . ?
O92 H92 0.856(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O2 1.421(13) . ?
O2 H2A 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 O3 1.375(10) . ?
O3 H3A 0.8400 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O1 1.465(10) . ?
O1 H1 0.8400 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 O6 1.495(10) . ?
O6 H6A 0.8400 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 O12 1.408(9) . ?
O12 H12 0.8400 . ?

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
C30 C1A H1A 119.2 . . ?
C108 C1A H1A 119.2 . . ?
C108 C1A C30 121.6(4) . . ?
C159 C1C H1C 119.4 . . ?
C238 C1C H1C 119.4 . . ?
C238 C1C C159 121.2(4) . . ?
C9 C1F H1F 119.8 . . ?
C136 C1F H1F 119.8 . . ?
C136 C1F C9 120.4(4) . . ?
C2 C1H H1H 120.0 . . ?
C8 C1H H1H 120.0 . . ?
C8 C1H C2 120.0(3) . . ?
C117 C1K H1K 119.5 . . ?
C117 C1K C238 121.0(4) . . ?
C238 C1K H1K 119.5 . . ?
C1H C2 H2 119.6 . . ?
C164 C2 C1H 120.8(3) . . ?
C164 C2 H2 119.6 . . ?
C169 C3 H3 120.0 . . ?
C232 C3 H3 120.0 . . ?
C232 C3 C169 120.1(4) . . ?
C4AA C3AA C85 119.0(3) . . ?
C24 C3AA C4AA 122.3(4) . . ?
C24 C3AA C85 118.7(3) . . ?
C3AA C4AA H4AA 119.6 . . ?
C35 C4AA C3AA 120.7(4) . . ?
C35 C4AA H4AA 119.6 . . ?
C169 C5 C150 121.1(4) . . ?
O2AA C5 C150 113.7(3) . . ?
O2AA C5 C169 125.2(3) . . ?
C174 C6 H6 119.5 . . ?
C174 C6 C177 121.0(3) . . ?
C177 C6 H6 119.5 . . ?
C1H C8 H8 119.5 . . ?
C1H C8 C126 121.1(4) . . ?
C126 C8 H8 119.5 . . ?
C1F C9 H9 119.9 . . ?
C20 C9 C1F 120.1(4) . . ?
C20 C9 H9 119.9 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O13 C11 H11A 109.5 . . ?
O13 C11 H11B 109.5 . . ?
O13 C11 H11C 109.5 . . ?
C20 C12 C27 116.6(3) . . ?
C20 C12 C86 119.2(3) . . ?
C86 C12 C27 124.1(3) . . ?
C76 C13 C156 118.9(3) . . ?
C76 C13 C188 123.3(3) . . ?
C188 C13 C156 117.8(3) . . ?
C179 C16 H16 117.5 . . ?
N28 C16 H16 117.5 . . ?
N28 C16 C179 125.1(3) . . ?
C94 C17 C154 121.3(4) . . ?
O1AA C17 C94 125.4(3) . . ?
O1AA C17 C154 113.3(3) . . ?
C9 C20 C12 121.5(4) . . ?
C9 C20 H20 119.2 . . ?
C12 C20 H20 119.2 . . ?
C3AA C24 H24 119.6 . . ?
C106 C24 C3AA 120.9(3) . . ?
C106 C24 H24 119.6 . . ?
C132 C26 H26 119.5 . . ?
C132 C26 C217 121.1(4) . . ?
C217 C26 H26 119.5 . . ?
C12 C27 H27 117.1 . . ?
O123 C27 C12 125.8(3) . . ?
O123 C27 H27 117.1 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O98 C29 H29A 109.5 . . ?
O98 C29 H29B 109.5 . . ?
O98 C29 H29C 109.5 . . ?
C1A C30 C122 116.2(3) . . ?
C1A C30 C154 118.9(3) . . ?
C154 C30 C122 124.9(3) . . ?
C4AA C35 H35 119.8 . . ?
C4AA C35 C53 120.3(4) . . ?
C53 C35 H35 119.8 . . ?
C87 C36 H36 119.4 . . ?
C87 C36 C156 121.2(3) . . ?
C156 C36 H36 119.4 . . ?
C53 C48 H48 119.2 . . ?
C53 C48 C85 121.5(4) . . ?
C85 C48 H48 119.2 . . ?
C35 C53 H53 119.9 . . ?
C48 C53 C35 120.1(4) . . ?
C48 C53 H53 119.9 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O101 C56 H56A 109.5 . . ?
O101 C56 H56B 109.5 . . ?
O101 C56 H56C 109.5 . . ?
C110 C62 C117 121.8(4) . . ?
C110 C62 C159 119.9(3) . . ?
C159 C62 C117 118.2(3) . . ?
C148 C68 C176 121.7(4) . . ?
O13 C68 C148 124.2(3) . . ?
O13 C68 C176 114.0(3) . . ?
C188 C72 C157 120.1(3) . . ?
C188 C72 N51 124.9(3) . . ?
N51 C72 C157 114.7(3) . . ?
C13 C76 H76 119.4 . . ?
C114 C76 C13 121.2(4) . . ?
C114 C76 H76 119.4 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O2AA C79 H79A 109.5 . . ?
O2AA C79 H79B 109.5 . . ?
O2AA C79 H79C 109.5 . . ?
C48 C85 C3AA 118.3(3) . . ?
C91 C85 C3AA 119.3(3) . . ?
C91 C85 C48 122.4(3) . . ?
C12 C86 C136 117.3(3) . . ?
O83 C86 C12 125.7(3) . . ?
O83 C86 C136 116.9(3) . . ?
C36 C87 H87 119.8 . . ?
C36 C87 C114 120.5(3) . . ?
C114 C87 H87 119.8 . . ?
C85 C91 H91 119.4 . . ?
C222 C91 C85 121.2(3) . . ?
C222 C91 H91 119.4 . . ?
C17 C94 H94 119.7 . . ?
C17 C94 C108 120.5(4) . . ?
C108 C94 H94 119.7 . . ?
C126 C98 H98 119.6 . . ?
C192 C98 H98 119.6 . . ?
C192 C98 C126 120.9(3) . . ?
C24 C106 C222 119.6(3) . . ?
C24 C106 O123 125.2(3) . . ?
O123 C106 C222 115.1(3) . . ?
C1A C108 C94 120.2(4) . . ?
C1A C108 H108 119.9 . . ?
C94 C108 H108 119.9 . . ?
C62 C110 H110 119.7 . . ?
C236 C110 C62 120.7(3) . . ?
C236 C110 H110 119.7 . . ?
C76 C114 C87 119.9(3) . . ?
C76 C114 H114 120.0 . . ?
C87 C114 H114 120.0 . . ?
C1K C117 C62 120.5(4) . . ?
C1K C117 H117 119.8 . . ?
C62 C117 H117 119.8 . . ?
C30 C122 H122 117.3 . . ?
N111 C122 C30 125.5(3) . . ?
N111 C122 H122 117.3 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
O1AA C124 H12A 109.5 . . ?
O1AA C124 H12B 109.5 . . ?
O1AA C124 H12C 109.5 . . ?
C8 C126 C98 122.1(3) . . ?
C8 C126 C177 119.5(3) . . ?
C98 C126 C177 118.4(3) . . ?
C26 C132 H132 120.1 . . ?
C148 C132 C26 119.8(4) . . ?
C148 C132 H132 120.1 . . ?
C1F C136 C86 121.4(4) . . ?
O62 C136 C1F 125.2(3) . . ?
O62 C136 C86 113.4(3) . . ?
C156 C139 H139 119.5 . . ?
C157 C139 H139 119.5 . . ?
C157 C139 C156 121.0(3) . . ?
C68 C148 H148 119.8 . . ?
C132 C148 C68 120.5(4) . . ?
C132 C148 H148 119.8 . . ?
C179 C150 C5 116.5(3) . . ?
O27 C150 C5 117.4(3) . . ?
O27 C150 C179 126.0(3) . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
O70 C152 H15A 109.5 . . ?
O70 C152 H15B 109.5 . . ?
O70 C152 H15C 109.5 . . ?
C30 C154 C17 117.4(3) . . ?
O73 C154 C17 117.5(3) . . ?
O73 C154 C30 125.1(3) . . ?
C36 C156 C13 118.3(3) . . ?
C36 C156 C139 121.8(3) . . ?
C139 C156 C13 119.7(3) . . ?
C139 C157 C72 119.6(3) . . ?
C139 C157 O115 124.4(3) . . ?
O115 C157 C72 116.0(3) . . ?
C1C C159 C62 119.4(4) . . ?
C1C C159 C184 122.6(4) . . ?
C184 C159 C62 118.0(3) . . ?
C2 C164 H164 119.7 . . ?
C2 C164 C177 120.5(4) . . ?
C177 C164 H164 119.7 . . ?
H16A C165 H16B 109.5 . . ?
H16A C165 H16C 109.5 . . ?
H16B C165 H16C 109.5 . . ?
O62 C165 H16A 109.5 . . ?
O62 C165 H16B 109.5 . . ?
O62 C165 H16C 109.5 . . ?
C3 C169 H169 119.5 . . ?
C5 C169 C3 121.0(4) . . ?
C5 C169 H169 119.5 . . ?
C6 C174 C192 119.4(3) . . ?
O90 C174 C6 123.1(3) . . ?
O90 C174 C192 117.5(3) . . ?
C68 C176 C217 117.3(3) . . ?
O57 C176 C68 117.9(3) . . ?
O57 C176 C217 124.8(3) . . ?
C6 C177 C126 119.8(3) . . ?
C164 C177 C6 122.1(3) . . ?
C164 C177 C126 118.0(3) . . ?
C150 C179 C16 124.4(3) . . ?
C232 C179 C16 115.0(4) . . ?
C232 C179 C150 120.7(4) . . ?
C159 C184 H184 119.0 . . ?
C243 C184 C159 121.9(4) . . ?
C243 C184 H184 119.0 . . ?
C13 C188 H188 119.1 . . ?
C72 C188 C13 121.7(3) . . ?
C72 C188 H188 119.1 . . ?
C98 C192 C174 120.6(3) . . ?
C98 C192 N28 125.0(3) . . ?
N28 C192 C174 114.2(3) . . ?
H21A C213 H21B 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
O68 C213 H21A 109.5 . . ?
O68 C213 H21B 109.5 . . ?
O68 C213 H21C 109.5 . . ?
C26 C217 C176 119.7(3) . . ?
C26 C217 C219 115.7(4) . . ?
C176 C217 C219 124.7(3) . . ?
C217 C219 H219 117.6 . . ?
N51 C219 C217 124.8(4) . . ?
N51 C219 H219 117.6 . . ?
C91 C222 C106 120.2(3) . . ?
C91 C222 N19 122.9(3) . . ?
N19 C222 C106 116.8(3) . . ?
C3 C232 C179 120.5(5) . . ?
C3 C232 H232 119.7 . . ?
C179 C232 H232 119.7 . . ?
C110 C236 C243 120.4(3) . . ?
C110 C236 N111 125.7(3) . . ?
N111 C236 C243 113.9(3) . . ?
C1C C238 C1K 119.8(4) . . ?
C1C C238 H238 120.1 . . ?
C1K C238 H238 120.1 . . ?
C184 C243 C236 118.8(3) . . ?
O100 C243 C184 123.8(3) . . ?
O100 C243 C236 117.3(3) . . ?
C222 N19 Ni5 135.55(19) . . ?
C222 N19 Ni8 115.85(19) . . ?
C222 N19 Ni15 108.61(18) . . ?
Ni5 N19 Ni8 92.68(9) . . ?
Ni15 N19 Ni5 97.08(10) . . ?
Ni15 N19 Ni8 101.54(9) . . ?
C16 N28 C192 123.5(3) . . ?
C16 N28 Ni8 124.9(2) . . ?
C192 N28 Ni8 111.5(2) . . ?
C72 N51 Ni5 110.2(2) . . ?
C219 N51 C72 123.8(3) . . ?
C219 N51 Ni5 125.9(3) . . ?
C122 N111 C236 124.0(3) . . ?
C122 N111 Ni13 125.0(2) . . ?
C236 N111 Ni13 110.7(2) . . ?
N19 Ni5 O98 87.98(9) . . ?
N19 Ni5 O100 81.31(8) . . ?
N51 Ni5 N19 167.05(10) . . ?
N51 Ni5 O98 90.03(10) . . ?
N51 Ni5 O100 97.99(10) . . ?
N51 Ni5 O115 81.49(10) . . ?
O57 Ni5 N19 99.57(9) . . ?
O57 Ni5 N51 93.36(11) . . ?
O57 Ni5 O98 102.19(9) . . ?
O57 Ni5 O100 90.29(9) . . ?
O57 Ni5 O115 167.34(9) . . ?
O98 Ni5 O100 164.78(9) . . ?
O115 Ni5 N19 85.70(9) . . ?
O115 Ni5 O98 89.42(9) . . ?
O115 Ni5 O100 79.07(8) . . ?
N28 Ni8 N19 98.04(10) . . ?
N28 Ni8 O90 82.14(10) . . ?
N28 Ni8 O101 87.89(10) . . ?
N28 Ni8 O115 168.02(10) . . ?
O27 Ni8 N19 91.24(9) . . ?
O27 Ni8 N28 94.79(11) . . ?
O27 Ni8 O90 169.20(9) . . ?
O27 Ni8 O101 100.86(9) . . ?
O27 Ni8 O115 97.14(9) . . ?
O90 Ni8 N19 79.00(8) . . ?
O90 Ni8 O101 89.41(9) . . ?
O101 Ni8 N19 166.07(9) . . ?
O115 Ni8 N19 82.78(9) . . ?
O115 Ni8 O90 86.31(8) . . ?
O115 Ni8 O101 88.83(9) . . ?
N111 Ni13 O70 88.63(10) . . ?
N111 Ni13 O90 166.71(10) . . ?
N111 Ni13 O100 82.07(10) . . ?
N111 Ni13 O115 96.36(9) . . ?
O70 Ni13 O115 166.14(9) . . ?
O73 Ni13 N111 94.29(10) . . ?
O73 Ni13 O70 100.72(9) . . ?
O73 Ni13 O90 99.00(9) . . ?
O73 Ni13 O100 170.99(9) . . ?
O73 Ni13 O115 91.83(9) . . ?
O90 Ni13 O70 89.16(9) . . ?
O90 Ni13 O115 83.01(8) . . ?
O100 Ni13 O70 87.48(9) . . ?
O100 Ni13 O90 84.73(9) . . ?
O100 Ni13 O115 80.44(8) . . ?
N19 Ni15 O68 88.87(9) . . ?
N19 Ni15 O90 78.83(8) . . ?
O68 Ni15 O90 164.73(8) . . ?
O83 Ni15 N19 169.52(10) . . ?
O83 Ni15 O68 100.92(10) . . ?
O83 Ni15 O90 92.05(9) . . ?
O83 Ni15 O100 97.86(9) . . ?
O83 Ni15 O123 94.34(10) . . ?
O100 Ni15 N19 85.96(9) . . ?
O100 Ni15 O68 88.90(9) . . ?
O100 Ni15 O90 81.31(8) . . ?
O123 Ni15 N19 81.98(10) . . ?
O123 Ni15 O68 89.06(11) . . ?
O123 Ni15 O90 98.03(10) . . ?
O123 Ni15 O100 167.80(10) . . ?
C17 O1AA C124 116.3(3) . . ?
C5 O2AA C79 116.5(3) . . ?
C68 O13 C11 116.8(3) . . ?
C150 O27 Ni8 124.1(2) . . ?
C176 O57 Ni5 124.9(2) . . ?
C136 O62 C165 115.7(3) . . ?
C213 O68 Ni15 129.9(2) . . ?
C213 O68 H68 109.8(14) . . ?
Ni15 O68 H68 115.6(14) . . ?
C152 O70 Ni13 129.5(2) . . ?
C152 O70 H70 110.9(13) . . ?
Ni13 O70 H70 119.6(13) . . ?
C154 O73 Ni13 123.3(2) . . ?
C86 O83 Ni15 123.5(2) . . ?
C174 O90 Ni8 108.02(18) . . ?
C174 O90 Ni13 136.1(2) . . ?
C174 O90 Ni15 117.07(19) . . ?
Ni8 O90 Ni13 95.78(8) . . ?
Ni8 O90 Ni15 100.63(9) . . ?
Ni13 O90 Ni15 93.02(9) . . ?
C29 O98 Ni5 128.4(2) . . ?
C29 O98 H98A 109.5(14) . . ?
Ni5 O98 H98A 117.5(14) . . ?
C243 O100 Ni5 114.99(18) . . ?
C243 O100 Ni13 108.9(2) . . ?
C243 O100 Ni15 134.8(2) . . ?
Ni13 O100 Ni5 100.12(9) . . ?
Ni13 O100 Ni15 99.31(10) . . ?
Ni15 O100 Ni5 93.11(9) . . ?
C56 O101 Ni8 129.8(3) . . ?
C56 O101 H101 108.7(13) . . ?
Ni8 O101 H101 121.5(13) . . ?
C157 O115 Ni5 107.44(18) . . ?
C157 O115 Ni8 132.45(19) . . ?
C157 O115 Ni13 120.96(18) . . ?
Ni5 O115 Ni13 100.35(9) . . ?
Ni8 O115 Ni5 96.79(9) . . ?
Ni8 O115 Ni13 92.84(8) . . ?
C27 O123 C106 124.6(3) . . ?
C27 O123 Ni15 124.5(2) . . ?
C106 O123 Ni15 110.9(2) . . ?
C44 C0AA H0AA 120.4 . . ?
C49 C0AA H0AA 120.4 . . ?
C49 C0AA C44 119.2(4) . . ?
H1B C1 H1D 109.5 . . ?
H1B C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
O0AA C1 H1B 109.5 . . ?
O0AA C1 H1D 109.5 . . ?
O0AA C1 H1E 109.5 . . ?
C63 C1AA C185 121.7(4) . . ?
C189 C1AA C63 118.9(4) . . ?
C189 C1AA C185 119.4(3) . . ?
C50 C1B H1BA 119.0 . . ?
C121 C1B H1BA 119.0 . . ?
C121 C1B C50 121.9(5) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
O55 C1D H1DA 109.5 . . ?
O55 C1D H1DB 109.5 . . ?
O55 C1D H1DC 109.5 . . ?
C115 C1E H1EA 119.5 . . ?
C115 C1E C201 121.0(6) . . ?
C201 C1E H1EA 119.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
O37 C1G H1GA 109.5 . . ?
O37 C1G H1GB 109.5 . . ?
O37 C1G H1GC 109.5 . . ?
C77 C1I H1I 119.5 . . ?
C77 C1I C189 120.9(4) . . ?
C189 C1I H1I 119.5 . . ?
C37 C1J H1J 119.2 . . ?
C227 C1J H1J 119.2 . . ?
C227 C1J C37 121.6(3) . . ?
C81 C1L C223 121.1(5) . . ?
O17 C1L C81 125.1(4) . . ?
O17 C1L C223 113.8(4) . . ?
C111 C2AA C25 124.3(3) . . ?
C167 C2AA C25 116.2(3) . . ?
C167 C2AA C111 119.4(3) . . ?
C134 C4 C43 121.6(3) . . ?
C134 C4 C144 119.2(3) . . ?
C144 C4 C43 119.2(3) . . ?
C19 C15 H15 119.5 . . ?
C59 C15 H15 119.5 . . ?
C59 C15 C19 120.9(3) . . ?
C82 C18 H18 119.9 . . ?
C82 C18 C189 120.3(5) . . ?
C189 C18 H18 119.9 . . ?
C15 C19 H19 119.7 . . ?
C43 C19 C15 120.7(3) . . ?
C43 C19 H19 119.7 . . ?
C57 C23 H23 119.4 . . ?
C194 C23 H23 119.4 . . ?
C194 C23 C57 121.2(4) . . ?
C2AA C25 H25 117.2 . . ?
N24 C25 C2AA 125.5(3) . . ?
N24 C25 H25 117.2 . . ?
C52 C33 H33 119.6 . . ?
C52 C33 C57 120.7(5) . . ?
C57 C33 H33 119.6 . . ?
C1J C37 C80 118.6(3) . . ?
C49 C37 C1J 122.2(4) . . ?
C49 C37 C80 119.2(3) . . ?
C46 C38 H38 119.2 . . ?
C99 C38 H38 119.2 . . ?
C99 C38 C46 121.5(3) . . ?
C167 C39 H39 119.9 . . ?
C167 C39 C181 120.1(3) . . ?
C181 C39 H39 119.9 . . ?
C80 C42 H42 119.3 . . ?
C89 C42 H42 119.3 . . ?
C89 C42 C80 121.4(3) . . ?
C4 C43 H43 119.8 . . ?
C19 C43 C4 120.3(3) . . ?
C19 C43 H43 119.8 . . ?
C0AA C44 H44 119.5 . . ?
C107 C44 C0AA 120.9(4) . . ?
C107 C44 H44 119.5 . . ?
C38 C46 C47 116.4(3) . . ?
C120 C46 C38 119.1(3) . . ?
C120 C46 C47 124.5(3) . . ?
C46 C47 H47 117.4 . . ?
N53 C47 C46 125.3(3) . . ?
N53 C47 H47 117.4 . . ?
C0AA C49 C37 121.2(4) . . ?
C0AA C49 H49 119.4 . . ?
C37 C49 H49 119.4 . . ?
C1B C50 C57 117.3(4) . . ?
C171 C50 C1B 124.3(5) . . ?
C171 C50 C57 118.4(3) . . ?
C33 C52 H52 119.7 . . ?
C33 C52 C121 120.6(5) . . ?
C121 C52 H52 119.7 . . ?
C23 C57 C33 121.9(4) . . ?
C23 C57 C50 119.0(4) . . ?
C33 C57 C50 119.1(4) . . ?
C15 C59 H59 120.0 . . ?
C15 C59 C144 120.1(3) . . ?
C144 C59 H59 120.0 . . ?
C1AA C63 H63 120.2 . . ?
C69 C63 C1AA 119.6(5) . . ?
C69 C63 H63 120.2 . . ?
C73 C65 C120 121.3(3) . . ?
O0AA C65 C73 125.0(3) . . ?
O0AA C65 C120 113.7(3) . . ?
C63 C69 H69 119.3 . . ?
C82 C69 C63 121.5(5) . . ?
C82 C69 H69 119.3 . . ?
C65 C73 H73 120.1 . . ?
C65 C73 C99 119.9(3) . . ?
C99 C73 H73 120.1 . . ?
C1I C77 C229 120.2(3) . . ?
C1I C77 N46 125.3(3) . . ?
N46 C77 C229 114.5(3) . . ?
C37 C80 C107 117.8(4) . . ?
C42 C80 C37 119.3(3) . . ?
C42 C80 C107 122.9(4) . . ?
C1L C81 H81 120.0 . . ?
C1L C81 C115 120.0(5) . . ?
C115 C81 H81 120.0 . . ?
C18 C82 H82 119.5 . . ?
C69 C82 C18 120.9(4) . . ?
C69 C82 H82 119.5 . . ?
C42 C89 C227 119.9(3) . . ?
C42 C89 N24 126.2(3) . . ?
N24 C89 C227 113.9(3) . . ?
C38 C99 C73 120.3(3) . . ?
C38 C99 H99 119.9 . . ?
C73 C99 H99 119.9 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
O17 C104 H10A 109.5 . . ?
O17 C104 H10B 109.5 . . ?
O17 C104 H10C 109.5 . . ?
C44 C107 C80 121.7(4) . . ?
C44 C107 H107 119.2 . . ?
C80 C107 H107 119.2 . . ?
C215 C111 C2AA 117.5(3) . . ?
O29 C111 C2AA 125.0(3) . . ?
O29 C111 C215 117.5(3) . . ?
C1E C115 C81 120.9(5) . . ?
C1E C115 H115 119.5 . . ?
C81 C115 H115 119.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
O31 C118 H11D 109.5 . . ?
O31 C118 H11E 109.5 . . ?
O31 C118 H11F 109.5 . . ?
C201 C119 H119 117.1 . . ?
N109 C119 H119 117.1 . . ?
N109 C119 C201 125.8(4) . . ?
C46 C120 C65 117.8(3) . . ?
O43 C120 C46 125.5(3) . . ?
O43 C120 C65 116.7(3) . . ?
C1B C121 C52 120.2(4) . . ?
C1B C121 H121 119.9 . . ?
C52 C121 H121 119.9 . . ?
C134 C128 C246 120.9(3) . . ?
C134 C128 N53 124.0(3) . . ?
N53 C128 C246 114.9(3) . . ?
C240 C129 C204 122.0(4) . . ?
O31 C129 C204 113.3(3) . . ?
O31 C129 C240 124.7(4) . . ?
C4 C134 H134 119.8 . . ?
C128 C134 C4 120.4(3) . . ?
C128 C134 H134 119.8 . . ?
C200 C137 H137 117.5 . . ?
N46 C137 H137 117.5 . . ?
N46 C137 C200 125.1(3) . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
O25 C141 H14A 109.5 . . ?
O25 C141 H14B 109.5 . . ?
O25 C141 H14C 109.5 . . ?
C4 C144 C59 118.7(3) . . ?
C4 C144 C145 119.6(3) . . ?
C145 C144 C59 121.7(3) . . ?
C144 C145 H145 119.6 . . ?
C246 C145 C144 120.8(3) . . ?
C246 C145 H145 119.6 . . ?
C2AA C167 H167 119.4 . . ?
C39 C167 C2AA 121.1(4) . . ?
C39 C167 H167 119.4 . . ?
C50 C171 H171 118.9 . . ?
C226 C171 C50 122.3(4) . . ?
C226 C171 H171 118.9 . . ?
C39 C181 H181 119.9 . . ?
C215 C181 C39 120.2(3) . . ?
C215 C181 H181 119.9 . . ?
C1AA C185 H185 119.8 . . ?
C229 C185 C1AA 120.5(4) . . ?
C229 C185 H185 119.8 . . ?
C1AA C189 C18 118.8(4) . . ?
C1I C189 C1AA 119.1(3) . . ?
C1I C189 C18 122.0(4) . . ?
C23 C194 C226 120.0(3) . . ?
C23 C194 O103 123.3(3) . . ?
O103 C194 C226 116.7(3) . . ?
C200 C196 H196 119.4 . . ?
C241 C196 H196 119.4 . . ?
C241 C196 C200 121.1(4) . . ?
H19A C197 H19B 109.5 . . ?
H19A C197 H19C 109.5 . . ?
H19B C197 H19C 109.5 . . ?
O92 C197 H19A 109.5 . . ?
O92 C197 H19B 109.5 . . ?
O92 C197 H19C 109.5 . . ?
C196 C200 C137 116.2(4) . . ?
C204 C200 C137 124.6(3) . . ?
C204 C200 C196 119.2(4) . . ?
C119 C201 C1E 115.4(4) . . ?
C223 C201 C1E 119.6(4) . . ?
C223 C201 C119 124.9(4) . . ?
C200 C204 C129 117.4(3) . . ?
O39 C204 C129 117.6(3) . . ?
O39 C204 C200 125.0(3) . . ?
H20A C207 H20B 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
O77 C207 H20A 109.5 . . ?
O77 C207 H20B 109.5 . . ?
O77 C207 H20C 109.5 . . ?
C181 C215 C111 121.4(3) . . ?
O37 C215 C111 114.3(3) . . ?
O37 C215 C181 124.3(3) . . ?
C201 C223 C1L 117.3(4) . . ?
O88 C223 C1L 117.1(4) . . ?
O88 C223 C201 125.6(4) . . ?
C171 C226 C194 119.0(4) . . ?
C171 C226 N109 126.3(4) . . ?
N109 C226 C194 114.6(3) . . ?
C1J C227 C89 119.2(3) . . ?
O105 C227 C1J 122.8(3) . . ?
O105 C227 C89 118.0(3) . . ?
C185 C229 C77 119.8(3) . . ?
C185 C229 O95 122.3(3) . . ?
O95 C229 C77 117.9(3) . . ?
C129 C240 H240 120.3 . . ?
C129 C240 C241 119.4(4) . . ?
C241 C240 H240 120.3 . . ?
C196 C241 C240 120.7(4) . . ?
C196 C241 H241 119.6 . . ?
C240 C241 H241 119.6 . . ?
C145 C246 C128 119.2(3) . . ?
O47 C246 C128 117.5(3) . . ?
O47 C246 C145 123.3(3) . . ?
C25 N24 C89 122.6(3) . . ?
C25 N24 Ni10 124.7(3) . . ?
C89 N24 Ni10 112.1(2) . . ?
C77 N46 Ni4 111.4(2) . . ?
C137 N46 C77 123.3(3) . . ?
C137 N46 Ni4 125.0(3) . . ?
C47 N53 C128 124.5(3) . . ?
C47 N53 Ni2 124.8(2) . . ?
C128 N53 Ni2 110.73(19) . . ?
C119 N109 C226 124.3(3) . . ?
C119 N109 Ni12 124.2(3) . . ?
C226 N109 Ni12 111.3(2) . . ?
N53 Ni2 O25 90.04(10) . . ?
N53 Ni2 O47 82.58(10) . . ?
N53 Ni2 O95 96.53(9) . . ?
N53 Ni2 O103 169.04(9) . . ?
O25 Ni2 O95 165.11(8) . . ?
O43 Ni2 N53 93.84(10) . . ?
O43 Ni2 O25 98.58(9) . . ?
O43 Ni2 O47 171.05(9) . . ?
O43 Ni2 O95 94.31(9) . . ?
O43 Ni2 O103 96.99(9) . . ?
O47 Ni2 O25 89.65(9) . . ?
O47 Ni2 O95 78.03(8) . . ?
O103 Ni2 O25 90.00(9) . . ?
O103 Ni2 O47 86.46(8) . . ?
O103 Ni2 O95 81.02(8) . . ?
N46 Ni4 O47 96.61(10) . . ?
N46 Ni4 O77 89.76(11) . . ?
N46 Ni4 O95 83.30(11) . . ?
N46 Ni4 O105 169.11(11) . . ?
O39 Ni4 N46 93.99(11) . . ?
O39 Ni4 O47 91.05(9) . . ?
O39 Ni4 O77 101.91(10) . . ?
O39 Ni4 O95 169.15(9) . . ?
O39 Ni4 O105 96.90(9) . . ?
O77 Ni4 O47 165.16(9) . . ?
O95 Ni4 O47 78.87(8) . . ?
O95 Ni4 O77 88.62(10) . . ?
O95 Ni4 O105 85.95(9) . . ?
O105 Ni4 O47 82.99(8) . . ?
O105 Ni4 O77 88.23(9) . . ?
N24 Ni10 O47 168.06(10) . . ?
N24 Ni10 O92 88.76(10) . . ?
N24 Ni10 O103 99.74(10) . . ?
N24 Ni10 O105 82.52(10) . . ?
O29 Ni10 N24 94.13(11) . . ?
O29 Ni10 O47 97.73(9) . . ?
O29 Ni10 O92 102.04(9) . . ?
O29 Ni10 O103 89.03(8) . . ?
O29 Ni10 O105 166.54(9) . . ?
O47 Ni10 O92 87.46(9) . . ?
O47 Ni10 O103 81.86(8) . . ?
O92 Ni10 O103 165.58(8) . . ?
O105 Ni10 O47 86.22(9) . . ?
O105 Ni10 O92 90.95(9) . . ?
O105 Ni10 O103 78.76(8) . . ?
N109 Ni12 O55 89.94(11) . . ?
N109 Ni12 O95 167.78(11) . . ?
N109 Ni12 O103 82.28(11) . . ?
N109 Ni12 O105 97.15(10) . . ?
O55 Ni12 O105 165.25(9) . . ?
O88 Ni12 N109 94.22(12) . . ?
O88 Ni12 O55 100.00(10) . . ?
O88 Ni12 O95 97.99(10) . . ?
O88 Ni12 O103 170.35(9) . . ?
O88 Ni12 O105 92.39(9) . . ?
O95 Ni12 O55 88.47(10) . . ?
O95 Ni12 O105 81.86(8) . . ?
O103 Ni12 O55 89.02(9) . . ?
O103 Ni12 O95 85.58(8) . . ?
O103 Ni12 O105 79.20(8) . . ?
C65 O0AA C1 117.1(3) . . ?
C1L O17 C104 117.9(4) . . ?
C141 O25 Ni2 129.1(2) . . ?
C141 O25 H25A 107.9(14) . . ?
Ni2 O25 H25A 115.0(13) . . ?
C111 O29 Ni10 125.3(2) . . ?
C129 O31 C118 117.1(3) . . ?
C215 O37 C1G 116.6(3) . . ?
C204 O39 Ni4 125.3(2) . . ?
C120 O43 Ni2 123.8(2) . . ?
C246 O47 Ni2 108.04(17) . . ?
C246 O47 Ni4 115.12(17) . . ?
C246 O47 Ni10 137.95(19) . . ?
Ni2 O47 Ni4 101.84(9) . . ?
Ni2 O47 Ni10 96.42(9) . . ?
Ni10 O47 Ni4 91.63(9) . . ?
C1D O55 Ni12 128.4(2) . . ?
C1D O55 H55 106.2(14) . . ?
Ni12 O55 H55 121.5(14) . . ?
C207 O77 Ni4 128.8(3) . . ?
C207 O77 H77 108.5(14) . . ?
Ni4 O77 H77 117.2(14) . . ?
C223 O88 Ni12 124.6(3) . . ?
C197 O92 Ni10 128.3(2) . . ?
C197 O92 H92 107.2(14) . . ?
Ni10 O92 H92 116.3(14) . . ?
C229 O95 Ni2 114.12(18) . . ?
C229 O95 Ni4 107.61(19) . . ?
C229 O95 Ni12 138.2(2) . . ?
Ni4 O95 Ni2 101.23(9) . . ?
Ni4 O95 Ni12 97.33(9) . . ?
Ni12 O95 Ni2 92.44(8) . . ?
C194 O103 Ni2 135.7(2) . . ?
C194 O103 Ni10 113.56(18) . . ?
C194 O103 Ni12 109.6(2) . . ?
Ni2 O103 Ni10 92.69(8) . . ?
Ni12 O103 Ni2 98.68(9) . . ?
Ni12 O103 Ni10 101.11(9) . . ?
C227 O105 Ni4 136.81(19) . . ?
C227 O105 Ni10 108.76(19) . . ?
C227 O105 Ni12 114.77(19) . . ?
Ni4 O105 Ni12 92.74(8) . . ?
Ni10 O105 Ni4 96.91(9) . . ?
Ni10 O105 Ni12 100.92(9) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
C7 O2 H2A 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
C31 O3 H3A 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
C22 O1 H1 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
C28 O6 H6A 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
O12 C10 H10D 109.5 . . ?
O12 C10 H10E 109.5 . . ?
O12 C10 H10F 109.5 . . ?
C10 O12 H12 109.5 . . ?

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
C1A C30 C122 N111 173.4(3) . . . . ?
C1A C30 C154 C17 -3.7(4) . . . . ?
C1A C30 C154 O73 175.3(3) . . . . ?
C1C C159 C184 C243 -177.8(3) . . . . ?
C1F C9 C20 C12 1.0(7) . . . . ?
C1F C136 O62 C165 6.3(5) . . . . ?
C1H C2 C164 C177 -1.5(6) . . . . ?
C1H C8 C126 C98 178.2(3) . . . . ?
C1H C8 C126 C177 -0.2(5) . . . . ?
C2 C1H C8 C126 -0.2(6) . . . . ?
C2 C164 C177 C6 -177.8(3) . . . . ?
C2 C164 C177 C126 1.1(5) . . . . ?
C3AA C4AA C35 C53 1.6(6) . . . . ?
C3AA C24 C106 C222 0.5(5) . . . . ?
C3AA C24 C106 O123 175.9(3) . . . . ?
C3AA C85 C91 C222 3.1(5) . . . . ?
C4AA C3AA C24 C106 -176.5(3) . . . . ?
C4AA C3AA C85 C48 -2.9(5) . . . . ?
C4AA C3AA C85 C91 174.8(3) . . . . ?
C4AA C35 C53 C48 -2.5(6) . . . . ?
C5 C150 C179 C16 -176.6(4) . . . . ?
C5 C150 C179 C232 2.9(6) . . . . ?
C5 C150 O27 Ni8 169.5(2) . . . . ?
C6 C174 C192 C98 -1.3(5) . . . . ?
C6 C174 C192 N28 -176.0(3) . . . . ?
C6 C174 O90 Ni8 160.3(3) . . . . ?
C6 C174 O90 Ni13 40.9(5) . . . . ?
C6 C174 O90 Ni15 -87.1(3) . . . . ?
C8 C1H C2 C164 1.1(6) . . . . ?
C8 C126 C177 C6 178.6(3) . . . . ?
C8 C126 C177 C164 -0.2(5) . . . . ?
C9 C1F C136 C86 1.3(6) . . . . ?
C9 C1F C136 O62 -178.3(4) . . . . ?
C12 C27 O123 C106 -175.3(3) . . . . ?
C12 C27 O123 Ni15 3.3(5) . . . . ?
C12 C86 C136 C1F -2.0(5) . . . . ?
C12 C86 C136 O62 177.6(3) . . . . ?
C12 C86 O83 Ni15 -15.3(5) . . . . ?
C13 C76 C114 C87 -0.5(6) . . . . ?
C16 C179 C232 C3 179.4(5) . . . . ?
C17 C94 C108 C1A -1.8(5) . . . . ?
C17 C154 O73 Ni13 -164.0(2) . . . . ?
C20 C12 C27 O123 -174.1(4) . . . . ?
C20 C12 C86 C136 2.1(5) . . . . ?
C20 C12 C86 O83 -179.3(3) . . . . ?
C24 C3AA C4AA C35 179.3(4) . . . . ?
C24 C3AA C85 C48 178.9(3) . . . . ?
C24 C3AA C85 C91 -3.4(5) . . . . ?
C24 C106 C222 C91 -1.0(5) . . . . ?
C24 C106 C222 N19 178.4(3) . . . . ?
C24 C106 O123 C27 19.9(5) . . . . ?
C24 C106 O123 Ni15 -158.8(3) . . . . ?
C26 C132 C148 C68 -0.9(8) . . . . ?
C26 C217 C219 N51 172.6(4) . . . . ?
C27 C12 C20 C9 174.8(4) . . . . ?
C27 C12 C86 C136 -174.1(3) . . . . ?
C27 C12 C86 O83 4.4(6) . . . . ?
C30 C1A C108 C94 2.0(5) . . . . ?
C30 C122 N111 C236 176.4(3) . . . . ?
C30 C122 N111 Ni13 3.3(4) . . . . ?
C30 C154 O73 Ni13 17.0(4) . . . . ?
C36 C87 C114 C76 -0.1(5) . . . . ?
C48 C85 C91 C222 -179.3(3) . . . . ?
C53 C48 C85 C3AA 2.0(5) . . . . ?
C53 C48 C85 C91 -175.6(3) . . . . ?
C62 C110 C236 C243 2.7(5) . . . . ?
C62 C110 C236 N111 -174.0(3) . . . . ?
C62 C159 C184 C243 1.3(5) . . . . ?
C68 C176 C217 C26 0.2(6) . . . . ?
C68 C176 C217 C219 179.2(3) . . . . ?
C68 C176 O57 Ni5 -166.8(2) . . . . ?
C72 C157 O115 Ni5 25.9(3) . . . . ?
C72 C157 O115 Ni8 142.9(2) . . . . ?
C72 C157 O115 Ni13 -88.2(3) . . . . ?
C76 C13 C156 C36 -0.3(5) . . . . ?
C76 C13 C156 C139 -177.0(3) . . . . ?
C76 C13 C188 C72 175.6(3) . . . . ?
C85 C3AA C4AA C35 1.1(5) . . . . ?
C85 C3AA C24 C106 1.7(5) . . . . ?
C85 C48 C53 C35 0.6(6) . . . . ?
C85 C91 C222 C106 -0.9(5) . . . . ?
C85 C91 C222 N19 179.8(3) . . . . ?
C86 C12 C20 C9 -1.8(6) . . . . ?
C86 C12 C27 O123 2.3(6) . . . . ?
C86 C136 O62 C165 -173.3(3) . . . . ?
C87 C36 C156 C13 -0.2(5) . . . . ?
C87 C36 C156 C139 176.4(3) . . . . ?
C91 C222 N19 Ni5 37.9(5) . . . . ?
C91 C222 N19 Ni8 -86.7(3) . . . . ?
C91 C222 N19 Ni15 159.8(3) . . . . ?
C94 C17 C154 C30 4.0(5) . . . . ?
C94 C17 C154 O73 -175.1(3) . . . . ?
C94 C17 O1AA C124 -3.8(5) . . . . ?
C98 C126 C177 C6 0.2(5) . . . . ?
C98 C126 C177 C164 -178.6(3) . . . . ?
C98 C192 N28 C16 15.9(5) . . . . ?
C98 C192 N28 Ni8 -160.2(3) . . . . ?
C106 C222 N19 Ni5 -141.4(2) . . . . ?
C106 C222 N19 Ni8 94.0(3) . . . . ?
C106 C222 N19 Ni15 -19.5(3) . . . . ?
C108 C1A C30 C122 -177.6(3) . . . . ?
C108 C1A C30 C154 0.9(5) . . . . ?
C110 C62 C117 C1K -175.4(4) . . . . ?
C110 C62 C159 C1C 175.6(3) . . . . ?
C110 C62 C159 C184 -3.5(5) . . . . ?
C110 C236 C243 C184 -4.9(5) . . . . ?
C110 C236 C243 O100 173.5(3) . . . . ?
C110 C236 N111 C122 -8.6(5) . . . . ?
C110 C236 N111 Ni13 165.5(3) . . . . ?
C117 C1K C238 C1C -0.5(7) . . . . ?
C117 C62 C110 C236 177.7(3) . . . . ?
C117 C62 C159 C1C -0.7(5) . . . . ?
C117 C62 C159 C184 -179.8(3) . . . . ?
C122 C30 C154 C17 174.6(3) . . . . ?
C122 C30 C154 O73 -6.4(5) . . . . ?
C126 C98 C192 C174 1.5(5) . . . . ?
C126 C98 C192 N28 175.5(3) . . . . ?
C132 C26 C217 C176 -1.8(7) . . . . ?
C132 C26 C217 C219 179.1(5) . . . . ?
C136 C1F C9 C20 -0.8(7) . . . . ?
C136 C86 O83 Ni15 163.2(2) . . . . ?
C139 C157 O115 Ni5 -153.3(3) . . . . ?
C139 C157 O115 Ni8 -36.2(4) . . . . ?
C139 C157 O115 Ni13 92.6(3) . . . . ?
C148 C68 C176 C217 1.0(5) . . . . ?
C148 C68 C176 O57 179.4(3) . . . . ?
C148 C68 O13 C11 4.9(5) . . . . ?
C150 C5 C169 C3 2.6(7) . . . . ?
C150 C5 O2AA C79 179.8(3) . . . . ?
C150 C179 C232 C3 -0.2(8) . . . . ?
C154 C17 C94 C108 -1.2(5) . . . . ?
C154 C17 O1AA C124 176.0(3) . . . . ?
C154 C30 C122 N111 -5.0(5) . . . . ?
C156 C13 C76 C114 0.7(5) . . . . ?
C156 C13 C188 C72 -0.9(5) . . . . ?
C156 C36 C87 C114 0.5(5) . . . . ?
C156 C139 C157 C72 -0.8(5) . . . . ?
C156 C139 C157 O115 178.3(3) . . . . ?
C157 C72 C188 C13 1.3(5) . . . . ?
C157 C72 N51 C219 165.6(3) . . . . ?
C157 C72 N51 Ni5 -18.7(3) . . . . ?
C157 C139 C156 C13 1.2(5) . . . . ?
C157 C139 C156 C36 -175.4(3) . . . . ?
C159 C1C C238 C1K 0.6(7) . . . . ?
C159 C62 C110 C236 1.5(5) . . . . ?
C159 C62 C117 C1K 0.8(6) . . . . ?
C159 C184 C243 C236 2.8(5) . . . . ?
C159 C184 C243 O100 -175.4(3) . . . . ?
C169 C3 C232 C179 -1.5(9) . . . . ?
C169 C5 C150 C179 -4.1(6) . . . . ?
C169 C5 C150 O27 176.9(4) . . . . ?
C169 C5 O2AA C79 -0.6(5) . . . . ?
C174 C6 C177 C126 -0.1(5) . . . . ?
C174 C6 C177 C164 178.7(3) . . . . ?
C174 C192 N28 C16 -169.7(3) . . . . ?
C174 C192 N28 Ni8 14.2(3) . . . . ?
C176 C68 C148 C132 -0.7(7) . . . . ?
C176 C68 O13 C11 -177.5(3) . . . . ?
C176 C217 C219 N51 -6.5(6) . . . . ?
C177 C6 C174 C192 0.7(5) . . . . ?
C177 C6 C174 O90 178.5(3) . . . . ?
C179 C16 N28 C192 -174.3(3) . . . . ?
C179 C16 N28 Ni8 1.2(6) . . . . ?
C179 C150 O27 Ni8 -9.3(5) . . . . ?
C184 C243 O100 Ni5 91.6(3) . . . . ?
C184 C243 O100 Ni13 -157.0(3) . . . . ?
C184 C243 O100 Ni15 -31.5(4) . . . . ?
C188 C13 C76 C114 -175.9(3) . . . . ?
C188 C13 C156 C36 176.4(3) . . . . ?
C188 C13 C156 C139 -0.3(5) . . . . ?
C188 C72 C157 C139 -0.4(5) . . . . ?
C188 C72 C157 O115 -179.6(3) . . . . ?
C188 C72 N51 C219 -20.9(5) . . . . ?
C188 C72 N51 Ni5 154.8(3) . . . . ?
C192 C98 C126 C8 -179.3(3) . . . . ?
C192 C98 C126 C177 -0.9(5) . . . . ?
C192 C174 O90 Ni8 -21.8(3) . . . . ?
C192 C174 O90 Ni13 -141.2(3) . . . . ?
C192 C174 O90 Ni15 90.7(3) . . . . ?
C217 C26 C132 C148 2.1(9) . . . . ?
C217 C176 O57 Ni5 11.5(5) . . . . ?
C217 C219 N51 C72 173.7(3) . . . . ?
C217 C219 N51 Ni5 -1.3(5) . . . . ?
C222 C106 O123 C27 -164.5(3) . . . . ?
C222 C106 O123 Ni15 16.8(3) . . . . ?
C232 C3 C169 C5 0.3(9) . . . . ?
C236 C243 O100 Ni5 -86.6(3) . . . . ?
C236 C243 O100 Ni13 24.8(3) . . . . ?
C236 C243 O100 Ni15 150.2(2) . . . . ?
C238 C1C C159 C62 0.0(6) . . . . ?
C238 C1C C159 C184 179.1(4) . . . . ?
C238 C1K C117 C62 -0.2(7) . . . . ?
C243 C236 N111 C122 174.5(3) . . . . ?
C243 C236 N111 Ni13 -11.5(3) . . . . ?
N28 C16 C179 C150 2.3(7) . . . . ?
N28 C16 C179 C232 -177.3(4) . . . . ?
N51 C72 C157 C139 173.4(3) . . . . ?
N51 C72 C157 O115 -5.8(4) . . . . ?
N51 C72 C188 C13 -171.8(3) . . . . ?
N111 C236 C243 C184 172.2(3) . . . . ?
N111 C236 C243 O100 -9.5(4) . . . . ?
O1AA C17 C94 C108 178.5(3) . . . . ?
O1AA C17 C154 C30 -175.8(3) . . . . ?
O1AA C17 C154 O73 5.1(4) . . . . ?
O2AA C5 C150 C179 175.5(3) . . . . ?
O2AA C5 C150 O27 -3.5(5) . . . . ?
O2AA C5 C169 C3 -177.0(5) . . . . ?
O13 C68 C148 C132 176.8(4) . . . . ?
O13 C68 C176 C217 -176.8(3) . . . . ?
O13 C68 C176 O57 1.7(4) . . . . ?
O27 C150 C179 C16 2.2(6) . . . . ?
O27 C150 C179 C232 -178.2(4) . . . . ?
O57 C176 C217 C26 -178.1(4) . . . . ?
O57 C176 C217 C219 0.9(6) . . . . ?
O83 C86 C136 C1F 179.4(3) . . . . ?
O83 C86 C136 O62 -1.0(4) . . . . ?
O90 C174 C192 C98 -179.3(3) . . . . ?
O90 C174 C192 N28 6.1(4) . . . . ?
O123 C106 C222 C91 -176.8(3) . . . . ?
O123 C106 C222 N19 2.5(4) . . . . ?
C0AA C44 C107 C80 -0.5(6) . . . . ?
C1AA C63 C69 C82 -0.8(7) . . . . ?
C1AA C185 C229 C77 -4.6(5) . . . . ?
C1AA C185 C229 O95 175.0(3) . . . . ?
C1B C50 C57 C23 178.4(3) . . . . ?
C1B C50 C57 C33 -0.8(5) . . . . ?
C1B C50 C171 C226 -178.3(4) . . . . ?
C1E C201 C223 C1L -1.1(6) . . . . ?
C1E C201 C223 O88 179.1(4) . . . . ?
C1I C77 C229 C185 4.1(5) . . . . ?
C1I C77 C229 O95 -175.5(3) . . . . ?
C1I C77 N46 C137 8.0(5) . . . . ?
C1I C77 N46 Ni4 -166.1(3) . . . . ?
C1J C37 C49 C0AA 179.7(3) . . . . ?
C1J C37 C80 C42 1.5(5) . . . . ?
C1J C37 C80 C107 -179.9(3) . . . . ?
C1J C227 O105 Ni4 -41.1(5) . . . . ?
C1J C227 O105 Ni10 -164.3(3) . . . . ?
C1J C227 O105 Ni12 83.5(3) . . . . ?
C1L C81 C115 C1E -1.1(8) . . . . ?
C1L C223 O88 Ni12 -170.5(3) . . . . ?
C2AA C25 N24 C89 179.4(3) . . . . ?
C2AA C25 N24 Ni10 9.5(5) . . . . ?
C2AA C111 C215 C181 5.0(5) . . . . ?
C2AA C111 C215 O37 -174.1(3) . . . . ?
C2AA C111 O29 Ni10 10.9(4) . . . . ?
C4 C144 C145 C246 0.9(4) . . . . ?
C15 C19 C43 C4 1.0(5) . . . . ?
C15 C59 C144 C4 1.9(4) . . . . ?
C15 C59 C144 C145 -177.7(3) . . . . ?
C19 C15 C59 C144 -1.5(5) . . . . ?
C23 C194 C226 C171 -3.2(5) . . . . ?
C23 C194 C226 N109 174.1(3) . . . . ?
C23 C194 O103 Ni2 -34.3(4) . . . . ?
C23 C194 O103 Ni10 87.0(3) . . . . ?
C23 C194 O103 Ni12 -160.8(3) . . . . ?
C25 C2AA C111 C215 170.8(3) . . . . ?
C25 C2AA C111 O29 -7.4(5) . . . . ?
C25 C2AA C167 C39 -173.4(3) . . . . ?
C33 C52 C121 C1B -1.4(7) . . . . ?
C37 C1J C227 C89 3.3(5) . . . . ?
C37 C1J C227 O105 -173.9(3) . . . . ?
C37 C80 C107 C44 -0.3(5) . . . . ?
C38 C46 C47 N53 -171.4(3) . . . . ?
C38 C46 C120 C65 0.9(4) . . . . ?
C38 C46 C120 O43 179.6(3) . . . . ?
C39 C181 C215 C111 -1.8(5) . . . . ?
C39 C181 C215 O37 177.2(3) . . . . ?
C42 C80 C107 C44 178.3(3) . . . . ?
C42 C89 C227 C1J -1.4(5) . . . . ?
C42 C89 C227 O105 176.0(3) . . . . ?
C42 C89 N24 C25 -4.1(5) . . . . ?
C42 C89 N24 Ni10 166.9(3) . . . . ?
C43 C4 C134 C128 179.8(3) . . . . ?
C43 C4 C144 C59 -0.9(4) . . . . ?
C43 C4 C144 C145 178.7(3) . . . . ?
C44 C0AA C49 C37 0.7(6) . . . . ?
C46 C38 C99 C73 3.3(5) . . . . ?
C46 C47 N53 C128 -177.7(3) . . . . ?
C46 C47 N53 Ni2 0.0(4) . . . . ?
C46 C120 O43 Ni2 -14.9(4) . . . . ?
C47 C46 C120 C65 -177.7(3) . . . . ?
C47 C46 C120 O43 1.1(5) . . . . ?
C49 C0AA C44 C107 0.3(6) . . . . ?
C49 C37 C80 C42 -177.4(3) . . . . ?
C49 C37 C80 C107 1.3(5) . . . . ?
C50 C1B C121 C52 0.2(7) . . . . ?
C50 C171 C226 C194 -0.2(5) . . . . ?
C50 C171 C226 N109 -177.2(3) . . . . ?
C52 C33 C57 C23 -179.5(4) . . . . ?
C52 C33 C57 C50 -0.3(6) . . . . ?
C57 C23 C194 C226 3.4(5) . . . . ?
C57 C23 C194 O103 -174.0(3) . . . . ?
C57 C33 C52 C121 1.5(7) . . . . ?
C57 C50 C171 C226 3.3(5) . . . . ?
C59 C15 C19 C43 0.0(5) . . . . ?
C59 C144 C145 C246 -179.6(3) . . . . ?
C63 C1AA C185 C229 179.2(3) . . . . ?
C63 C1AA C189 C1I -176.1(3) . . . . ?
C63 C1AA C189 C18 2.4(5) . . . . ?
C63 C69 C82 C18 0.4(7) . . . . ?
C65 C73 C99 C38 -0.6(6) . . . . ?
C65 C120 O43 Ni2 163.9(2) . . . . ?
C73 C65 C120 C46 1.7(5) . . . . ?
C73 C65 C120 O43 -177.1(3) . . . . ?
C73 C65 O0AA C1 -3.4(5) . . . . ?
C77 C1I C189 C1AA -1.8(5) . . . . ?
C77 C1I C189 C18 179.8(3) . . . . ?
C77 C229 O95 Ni2 91.3(3) . . . . ?
C77 C229 O95 Ni4 -20.2(3) . . . . ?
C77 C229 O95 Ni12 -144.0(3) . . . . ?
C80 C37 C49 C0AA -1.5(5) . . . . ?
C80 C42 C89 C227 -0.4(5) . . . . ?
C80 C42 C89 N24 -179.4(3) . . . . ?
C81 C1L C223 C201 2.1(6) . . . . ?
C81 C1L C223 O88 -178.0(4) . . . . ?
C81 C1L O17 C104 2.5(6) . . . . ?
C82 C18 C189 C1AA -2.8(6) . . . . ?
C82 C18 C189 C1I 175.7(4) . . . . ?
C89 C42 C80 C37 0.3(5) . . . . ?
C89 C42 C80 C107 -178.2(3) . . . . ?
C89 C227 O105 Ni4 141.7(2) . . . . ?
C89 C227 O105 Ni10 18.5(3) . . . . ?
C89 C227 O105 Ni12 -93.7(3) . . . . ?
C99 C38 C46 C47 175.3(3) . . . . ?
C99 C38 C46 C120 -3.4(5) . . . . ?
C111 C2AA C25 N24 -3.8(5) . . . . ?
C111 C2AA C167 C39 3.5(5) . . . . ?
C111 C215 O37 C1G 177.2(3) . . . . ?
C115 C1E C201 C119 -179.2(5) . . . . ?
C115 C1E C201 C223 -1.0(7) . . . . ?
C119 C201 C223 C1L 176.9(4) . . . . ?
C119 C201 C223 O88 -3.0(6) . . . . ?
C120 C46 C47 N53 7.2(5) . . . . ?
C120 C65 C73 C99 -1.9(5) . . . . ?
C120 C65 O0AA C1 178.5(3) . . . . ?
C121 C1B C50 C57 0.9(6) . . . . ?
C121 C1B C50 C171 -177.6(4) . . . . ?
C128 C246 O47 Ni2 -20.6(3) . . . . ?
C128 C246 O47 Ni4 92.4(3) . . . . ?
C128 C246 O47 Ni10 -143.1(2) . . . . ?
C129 C204 O39 Ni4 167.7(2) . . . . ?
C129 C240 C241 C196 0.4(6) . . . . ?
C134 C4 C43 C19 177.2(3) . . . . ?
C134 C4 C144 C59 -178.7(3) . . . . ?
C134 C4 C144 C145 0.9(4) . . . . ?
C134 C128 C246 C145 -0.5(4) . . . . ?
C134 C128 C246 O47 -179.1(3) . . . . ?
C134 C128 N53 C47 16.5(5) . . . . ?
C134 C128 N53 Ni2 -161.5(2) . . . . ?
C137 C200 C204 C129 -175.9(3) . . . . ?
C137 C200 C204 O39 3.8(5) . . . . ?
C144 C4 C43 C19 -0.6(4) . . . . ?
C144 C4 C134 C128 -2.4(4) . . . . ?
C144 C145 C246 C128 -1.1(4) . . . . ?
C144 C145 C246 O47 177.4(3) . . . . ?
C145 C246 O47 Ni2 160.9(2) . . . . ?
C145 C246 O47 Ni4 -86.1(3) . . . . ?
C145 C246 O47 Ni10 38.4(4) . . . . ?
C167 C2AA C25 N24 172.8(3) . . . . ?
C167 C2AA C111 C215 -5.7(5) . . . . ?
C167 C2AA C111 O29 176.1(3) . . . . ?
C167 C39 C181 C215 -0.7(6) . . . . ?
C171 C50 C57 C23 -3.1(5) . . . . ?
C171 C50 C57 C33 177.7(3) . . . . ?
C171 C226 N109 C119 -8.5(5) . . . . ?
C171 C226 N109 Ni12 167.1(3) . . . . ?
C181 C39 C167 C2AA -0.2(6) . . . . ?
C181 C215 O37 C1G -1.9(5) . . . . ?
C185 C1AA C63 C69 -178.0(4) . . . . ?
C185 C1AA C189 C1I 1.3(5) . . . . ?
C185 C1AA C189 C18 179.8(3) . . . . ?
C185 C229 O95 Ni2 -88.3(3) . . . . ?
C185 C229 O95 Ni4 160.2(3) . . . . ?
C185 C229 O95 Ni12 36.4(5) . . . . ?
C189 C1AA C63 C69 -0.6(6) . . . . ?
C189 C1AA C185 C229 1.9(5) . . . . ?
C189 C1I C77 C229 -0.9(5) . . . . ?
C189 C1I C77 N46 176.9(3) . . . . ?
C189 C18 C82 C69 1.4(7) . . . . ?
C194 C23 C57 C33 178.9(3) . . . . ?
C194 C23 C57 C50 -0.3(5) . . . . ?
C194 C226 N109 C119 174.4(3) . . . . ?
C194 C226 N109 Ni12 -10.0(3) . . . . ?
C196 C200 C204 C129 2.4(5) . . . . ?
C196 C200 C204 O39 -177.9(3) . . . . ?
C200 C137 N46 C77 -178.6(3) . . . . ?
C200 C137 N46 Ni4 -5.2(5) . . . . ?
C200 C196 C241 C240 1.2(7) . . . . ?
C200 C204 O39 Ni4 -11.9(5) . . . . ?
C201 C1E C115 C81 2.1(9) . . . . ?
C201 C119 N109 C226 176.2(3) . . . . ?
C201 C119 N109 Ni12 1.1(6) . . . . ?
C201 C223 O88 Ni12 9.3(5) . . . . ?
C204 C129 C240 C241 -0.6(6) . . . . ?
C204 C129 O31 C118 174.6(3) . . . . ?
C215 C111 O29 Ni10 -167.4(2) . . . . ?
C223 C1L C81 C115 -1.1(7) . . . . ?
C223 C1L O17 C104 -179.0(3) . . . . ?
C226 C194 O103 Ni2 148.2(2) . . . . ?
C226 C194 O103 Ni10 -90.5(3) . . . . ?
C226 C194 O103 Ni12 21.8(3) . . . . ?
C227 C1J C37 C49 175.5(3) . . . . ?
C227 C1J C37 C80 -3.4(5) . . . . ?
C227 C89 N24 C25 177.0(3) . . . . ?
C227 C89 N24 Ni10 -12.1(3) . . . . ?
C229 C77 N46 C137 -174.0(3) . . . . ?
C229 C77 N46 Ni4 11.8(3) . . . . ?
C240 C129 C204 C200 -0.9(5) . . . . ?
C240 C129 C204 O39 179.5(3) . . . . ?
C240 C129 O31 C118 -7.7(5) . . . . ?
C241 C196 C200 C137 175.8(4) . . . . ?
C241 C196 C200 C204 -2.7(6) . . . . ?
C246 C128 C134 C4 2.3(4) . . . . ?
C246 C128 N53 C47 -167.8(3) . . . . ?
C246 C128 N53 Ni2 14.2(3) . . . . ?
N24 C89 C227 C1J 177.7(3) . . . . ?
N24 C89 C227 O105 -5.0(4) . . . . ?
N46 C77 C229 C185 -173.9(3) . . . . ?
N46 C77 C229 O95 6.5(4) . . . . ?
N46 C137 C200 C196 -172.8(3) . . . . ?
N46 C137 C200 C204 5.6(6) . . . . ?
N53 C128 C134 C4 177.7(3) . . . . ?
N53 C128 C246 C145 -176.3(3) . . . . ?
N53 C128 C246 O47 5.1(4) . . . . ?
N109 C119 C201 C1E 175.3(4) . . . . ?
N109 C119 C201 C223 -2.8(7) . . . . ?
O0AA C65 C73 C99 -179.9(3) . . . . ?
O0AA C65 C120 C46 179.9(3) . . . . ?
O0AA C65 C120 O43 1.0(4) . . . . ?
O17 C1L C81 C115 177.3(4) . . . . ?
O17 C1L C223 C201 -176.4(3) . . . . ?
O17 C1L C223 O88 3.5(5) . . . . ?
O29 C111 C215 C181 -176.6(3) . . . . ?
O29 C111 C215 O37 4.3(4) . . . . ?
O31 C129 C204 C200 177.0(3) . . . . ?
O31 C129 C204 O39 -2.7(4) . . . . ?
O31 C129 C240 C241 -178.2(4) . . . . ?
O103 C194 C226 C171 174.3(3) . . . . ?
O103 C194 C226 N109 -8.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.280 0.000 0.000 1034.0 45.8 ?
2 0.000 -0.500 0.500 779.2 64.9 ?
3 0.454 0.533 0.753 48.4 12.7 ?
4 0.546 0.467 0.247 48.4 12.3 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_CHEMW03_shelx               
;
PROBLEM:The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight          3432.72
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01  157.00 1885.73
           H         1.01  156.00  157.25
           N        14.01    8.00  112.06
           Ni       58.69    8.00  469.52
           O        16.00   37.00  591.96
           Calculated formula weight             3216.51
RESPONSE: The sample diffracted very weakly at high angles and the
reflections were completely absent. Therefore PLATON / SQUEEZE
programm as used to remove those disordered solvent molecules and 
obtained the total electron count of 135.7 per unit cell and was 
assigned to seven MeOH molecules. The reported formula, molecular weight, 
include the contribution of disordered solvents (7 MeOH) which 
were removed by SQUEEZE.
;
####################################################################### 
# 
# 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_15_CCDC_1406231
_database_code_depnum_ccdc_archive 'CCDC 1406231'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C84 H88 Dy2 N4 Ni2 O18, 2(Cl O4), 4(C2 H6 O)'
_chemical_formula_sum            'C92 H112 Cl2 Dy2 N4 Ni2 O30'
_chemical_formula_weight         2267.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni4Dy2C80H80N10O30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.19560(19)
_cell_length_b                   19.3817(6)
_cell_length_c                   20.2019(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.464(2)
_cell_angle_gamma                90.00
_cell_volume                     4723.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11651
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.0330
_cell_measurement_theta_min      2.9540
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29019
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         2.66
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.8662
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0327873000
_diffrn_orient_matrix_UB_12      -0.0058534000
_diffrn_orient_matrix_UB_13      -0.0315424000
_diffrn_orient_matrix_UB_21      -0.0485542000
_diffrn_orient_matrix_UB_22      0.0079301000
_diffrn_orient_matrix_UB_23      0.0140527000
_diffrn_orient_matrix_UB_31      0.0054549000
_diffrn_orient_matrix_UB_32      0.0352559000
_diffrn_orient_matrix_UB_33      -0.0084239000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9123
_reflns_number_total             11050
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11050
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0254P)²+6.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 O17-H17A
 0.85 with sigma of 0.01
 C41-H8
 1.915567 with sigma of 0.02
 Ni1-H8
 2.879742 with sigma of 0.02
 C39-H7
 1.904837 with sigma of 0.02
 Dy1-H7
 2.933457 with sigma of 0.02
 C37-H17A
 1.888896 with sigma of 0.02
 Dy1-H17A
 2.917467 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C37(H37A,H37B), C41(H41A,H41B), C43(H43A,H43B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C17(H17), C15(H15), C30(H30), C21(H21), C33(H33), C22(H22),
 C26(H26), C13(H13), C12(H12), C5(H5), C23(H23), C35(H35), C14(H14), C4(H4),
 C8(H8A), C28(H28), C31(H31), C32(H32), C3(H3)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C1(H1A,H1B,
 H1C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.390526(11) 0.355584(7) 0.500739(7) 0.01669(5) Uani 1 1 d D . .
Ni1 Ni 0.38432(3) 0.535295(19) 0.504795(17) 0.01501(8) Uani 1 1 d D . .
Cl1 Cl -0.00618(8) 0.26255(5) 0.70075(5) 0.0415(2) Uani 1 1 d . . .
O3 O 0.48372(16) 0.45756(10) 0.55284(9) 0.0157(4) Uani 1 1 d . . .
O5 O 0.31367(16) 0.45486(10) 0.45142(10) 0.0182(4) Uani 1 1 d . . .
O8 O 0.26832(17) 0.52546(11) 0.57933(11) 0.0231(5) Uani 1 1 d D . .
H8 H 0.2755(16) 0.5465(15) 0.6175(8) 0.035 Uiso 1 1 d D . .
O4 O 0.31574(18) 0.34643(10) 0.37835(10) 0.0230(5) Uani 1 1 d . . .
O7 O 0.29567(19) 0.38621(11) 0.59137(11) 0.0260(5) Uani 1 1 d D . .
H7 H 0.289(3) 0.4283(5) 0.6024(13) 0.039 Uiso 1 1 d D . .
O6 O 0.44695(17) 0.62551(10) 0.54659(10) 0.0188(4) Uani 1 1 d . . .
C18 C 0.5136(2) 0.45142(15) 0.62071(14) 0.0175(6) Uani 1 1 d . . .
O2 O 0.41930(17) 0.24537(11) 0.49772(10) 0.0228(5) Uani 1 1 d . . .
O1 O 0.4114(2) 0.13012(12) 0.43098(13) 0.0373(6) Uani 1 1 d . . .
N1 N 0.5251(2) 0.32807(13) 0.60113(12) 0.0197(5) Uani 1 1 d . . .
N2 N 0.2754(2) 0.59943(12) 0.45264(12) 0.0175(5) Uani 1 1 d . . .
C25 C 0.2601(2) 0.46075(15) 0.38879(14) 0.0178(6) Uani 1 1 d . . .
C10 C 0.5696(3) 0.37606(17) 0.71565(16) 0.0251(7) Uani 1 1 d . . .
H10 H 0.5866 0.3313 0.7333 0.030 Uiso 1 1 calc R . .
C34 C 0.2787(3) 0.77839(16) 0.57107(15) 0.0227(7) Uani 1 1 d . . .
C17 C 0.5176(2) 0.50705(16) 0.66260(14) 0.0196(6) Uani 1 1 d . . .
H17 H 0.4994 0.5515 0.6444 0.023 Uiso 1 1 calc R . .
O17 O 0.21068(18) 0.29891(11) 0.48630(12) 0.0288(5) Uani 1 1 d D . .
H17A H 0.2100(15) 0.2553(5) 0.488(2) 0.043 Uiso 1 1 d D . .
C9 C 0.5403(2) 0.38424(16) 0.64753(15) 0.0198(6) Uani 1 1 d . . .
C2 C 0.4952(3) 0.13567(16) 0.48458(17) 0.0269(7) Uani 1 1 d . . .
C15 C 0.5509(3) 0.55655(17) 0.77677(16) 0.0276(7) Uani 1 1 d . . .
H15 H 0.5342 0.6014 0.7592 0.033 Uiso 1 1 calc R . .
C30 C 0.1073(3) 0.82139(18) 0.50639(18) 0.0316(8) Uani 1 1 d . . .
H30 H 0.0498 0.8172 0.4693 0.038 Uiso 1 1 calc R . .
C27 C 0.2727(2) 0.66336(15) 0.48701(14) 0.0183(6) Uani 1 1 d . . .
C21 C 0.1995(3) 0.40103(17) 0.28392(15) 0.0265(7) Uani 1 1 d . . .
H21 H 0.1975 0.3605 0.2573 0.032 Uiso 1 1 calc R . .
C24 C 0.2089(2) 0.52136(16) 0.36166(14) 0.0196(6) Uani 1 1 d . . .
C11 C 0.5750(3) 0.43284(17) 0.75962(15) 0.0240(7) Uani 1 1 d . . .
C16 C 0.5484(3) 0.49965(17) 0.73272(15) 0.0227(7) Uani 1 1 d . . .
C29 C 0.1908(3) 0.77053(16) 0.51668(15) 0.0226(7) Uani 1 1 d . . .
C33 C 0.2760(3) 0.83620(17) 0.61426(17) 0.0312(8) Uani 1 1 d . . .
H33 H 0.3331 0.8421 0.6512 0.037 Uiso 1 1 calc R . .
C39 C 0.2656(4) 0.3418(2) 0.6431(2) 0.0466(10) Uani 1 1 d D . .
H39A H 0.3145 0.3008 0.6472 0.056 Uiso 1 1 calc R . .
H39B H 0.1885 0.3257 0.6299 0.056 Uiso 1 1 calc R . .
C37 C 0.0989(3) 0.3230(2) 0.4799(2) 0.0375(9) Uani 1 1 d D . .
H37A H 0.0991 0.3736 0.4863 0.045 Uiso 1 1 calc R . .
H37B H 0.0621 0.3019 0.5154 0.045 Uiso 1 1 calc R . .
O13 O -0.1203(3) 0.2456(2) 0.69051(15) 0.0746(11) Uani 1 1 d . . .
C20 C 0.2563(2) 0.40134(16) 0.34790(15) 0.0204(6) Uani 1 1 d . . .
C22 C 0.1448(3) 0.46071(17) 0.25824(16) 0.0303(8) Uani 1 1 d . . .
H22 H 0.1041 0.4605 0.2144 0.036 Uiso 1 1 calc R . .
C26 C 0.2144(2) 0.58687(16) 0.39650(15) 0.0212(6) Uani 1 1 d . . .
H26 H 0.1695 0.6234 0.3763 0.025 Uiso 1 1 calc R . .
C19 C 0.3101(3) 0.28230(17) 0.34217(17) 0.0334(8) Uani 1 1 d . . .
H19A H 0.3522 0.2469 0.3698 0.050 Uiso 1 1 calc R . .
H19B H 0.3417 0.2885 0.3007 0.050 Uiso 1 1 calc R . .
H19C H 0.2326 0.2678 0.3314 0.050 Uiso 1 1 calc R . .
C6 C 0.5772(3) 0.20976(15) 0.57579(15) 0.0218(6) Uani 1 1 d . . .
C13 C 0.6020(3) 0.4817(2) 0.87131(16) 0.0354(9) Uani 1 1 d . . .
H13 H 0.6199 0.4761 0.9184 0.042 Uiso 1 1 calc R . .
O14 O 0.0485(3) 0.2335(2) 0.76022(16) 0.0756(11) Uani 1 1 d . . .
C12 C 0.6007(3) 0.42559(19) 0.83018(16) 0.0321(8) Uani 1 1 d . . .
H12 H 0.6173 0.3812 0.8490 0.039 Uiso 1 1 calc R . .
C5 C 0.6565(3) 0.15808(17) 0.59470(17) 0.0288(7) Uani 1 1 d . . .
H5 H 0.7116 0.1652 0.6325 0.035 Uiso 1 1 calc R . .
C23 C 0.1495(3) 0.51948(17) 0.29609(16) 0.0270(7) Uani 1 1 d . . .
H23 H 0.1122 0.5598 0.2780 0.032 Uiso 1 1 calc R . .
C35 C 0.3652(3) 0.72932(16) 0.58063(15) 0.0233(7) Uani 1 1 d . . .
H35 H 0.4250 0.7355 0.6160 0.028 Uiso 1 1 calc R . .
C14 C 0.5771(3) 0.54753(19) 0.84433(17) 0.0335(8) Uani 1 1 d . . .
H14 H 0.5784 0.5862 0.8733 0.040 Uiso 1 1 calc R . .
C36 C 0.3642(2) 0.67268(15) 0.53957(14) 0.0180(6) Uani 1 1 d . . .
C7 C 0.4945(3) 0.19953(15) 0.51945(15) 0.0217(6) Uani 1 1 d . . .
C4 C 0.6557(3) 0.09789(17) 0.55971(18) 0.0331(8) Uani 1 1 d . . .
H4 H 0.7103 0.0637 0.5731 0.040 Uiso 1 1 calc R . .
O9 O 0.2066(2) 0.15912(13) 0.48256(13) 0.0383(6) Uani 1 1 d . . .
H9 H 0.2653 0.1514 0.4666 0.057 Uiso 1 1 calc R . .
C8 C 0.5854(3) 0.27339(15) 0.61346(15) 0.0215(6) Uani 1 1 d . . .
H8A H 0.6414 0.2753 0.6515 0.026 Uiso 1 1 calc R . .
C28 C 0.1896(3) 0.71117(15) 0.47608(15) 0.0211(6) Uani 1 1 d . . .
H28 H 0.1301 0.7044 0.4406 0.025 Uiso 1 1 calc R . .
C42 C 0.0787(3) 0.5043(2) 0.6040(2) 0.0449(10) Uani 1 1 d . . .
H42A H 0.0005 0.5118 0.5861 0.067 Uiso 1 1 calc R . .
H42B H 0.0973 0.5298 0.6460 0.067 Uiso 1 1 calc R . .
H42C H 0.0918 0.4549 0.6122 0.067 Uiso 1 1 calc R . .
C31 C 0.1072(3) 0.87600(19) 0.5482(2) 0.0389(9) Uani 1 1 d . . .
H31 H 0.0499 0.9095 0.5405 0.047 Uiso 1 1 calc R . .
C41 C 0.1507(3) 0.5296(2) 0.55383(18) 0.0330(8) Uani 1 1 d D . .
H41A H 0.1350 0.5016 0.5125 0.040 Uiso 1 1 calc R . .
H41B H 0.1313 0.5781 0.5420 0.040 Uiso 1 1 calc R . .
C32 C 0.1922(3) 0.88310(19) 0.60307(19) 0.0383(9) Uani 1 1 d . . .
H32 H 0.1910 0.9211 0.6327 0.046 Uiso 1 1 calc R . .
C38 C 0.0340(3) 0.3059(2) 0.4128(2) 0.0431(10) Uani 1 1 d . . .
H38A H 0.0677 0.3289 0.3776 0.065 Uiso 1 1 calc R . .
H38B H -0.0426 0.3218 0.4112 0.065 Uiso 1 1 calc R . .
H38C H 0.0346 0.2559 0.4058 0.065 Uiso 1 1 calc R . .
O11 O 0.0099(3) 0.3316(2) 0.6953(3) 0.130(2) Uani 1 1 d . . .
C3 C 0.5746(3) 0.08629(18) 0.50409(19) 0.0344(8) Uani 1 1 d . . .
H3 H 0.5743 0.0443 0.4798 0.041 Uiso 1 1 calc R . .
O12 O 0.0437(3) 0.2308(3) 0.64734(18) 0.0939(14) Uani 1 1 d . . .
C43 C 0.2215(4) 0.1393(2) 0.5520(2) 0.0531(11) Uani 1 1 d . . .
H43A H 0.2861 0.1644 0.5759 0.064 Uiso 1 1 calc R . .
H43B H 0.1553 0.1536 0.5716 0.064 Uiso 1 1 calc R . .
C1 C 0.4223(4) 0.0794(2) 0.3820(2) 0.0439(10) Uani 1 1 d . . .
H1A H 0.3633 0.0855 0.3438 0.066 Uiso 1 1 calc R . .
H1B H 0.4165 0.0334 0.4013 0.066 Uiso 1 1 calc R . .
H1C H 0.4946 0.0843 0.3668 0.066 Uiso 1 1 calc R . .
C40 C 0.2745(4) 0.3767(3) 0.7094(2) 0.0547(12) Uani 1 1 d . . .
H40A H 0.2227 0.4156 0.7064 0.082 Uiso 1 1 calc R . .
H40B H 0.3504 0.3936 0.7224 0.082 Uiso 1 1 calc R . .
H40C H 0.2564 0.3438 0.7430 0.082 Uiso 1 1 calc R . .
C44 C 0.2384(7) 0.0664(3) 0.5626(3) 0.117(3) Uani 1 1 d . . .
H44A H 0.2977 0.0506 0.5383 0.175 Uiso 1 1 calc R . .
H44B H 0.1698 0.0417 0.5461 0.175 Uiso 1 1 calc R . .
H44C H 0.2594 0.0574 0.6105 0.175 Uiso 1 1 calc R . .
O10 O 0.2866(3) 0.61632(16) 0.68095(14) 0.0549(8) Uani 1 1 d . . .
H10A H 0.3251 0.6521 0.6793 0.082 Uiso 1 1 calc R . .
C45 C 0.2555(4) 0.6100(3) 0.7458(2) 0.0549(12) Uani 1 1 d . . .
H45A H 0.3209 0.6191 0.7799 0.066 Uiso 1 1 calc R . .
H45B H 0.2307 0.5622 0.7522 0.066 Uiso 1 1 calc R . .
C46 C 0.1650(5) 0.6588(4) 0.7560(3) 0.094(2) Uani 1 1 d . . .
H46A H 0.0988 0.6485 0.7238 0.141 Uiso 1 1 calc R . .
H46B H 0.1889 0.7062 0.7494 0.141 Uiso 1 1 calc R . .
H46C H 0.1476 0.6537 0.8017 0.141 Uiso 1 1 calc R . .


_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 Ni1 3.4851(4) . ?
Dy1 Ni1 3.4807(4) 3_666 ?
Dy1 O3 2.4400(19) . ?
Dy1 O5 2.3019(19) . ?
Dy1 O4 2.512(2) . ?
Dy1 O7 2.380(2) . ?
Dy1 O6 2.353(2) 3_666 ?
Dy1 O2 2.167(2) . ?
Dy1 N1 2.472(2) . ?
Dy1 O17 2.432(2) . ?
Ni1 Dy1 3.4807(4) 3_666 ?
Ni1 O3 2.0821(19) . ?
Ni1 O3 2.125(2) 3_666 ?
Ni1 O5 2.0155(19) . ?
Ni1 O8 2.221(2) . ?
Ni1 O6 2.041(2) . ?
Ni1 N2 2.002(2) . ?
Cl1 O13 1.415(3) . ?
Cl1 O14 1.403(3) . ?
Cl1 O11 1.359(4) . ?
Cl1 O12 1.451(4) . ?
O3 Ni1 2.125(2) 3_666 ?
O3 C18 1.371(3) . ?
O5 C25 1.340(3) . ?
O8 H8 0.866(9) . ?
O8 C41 1.453(4) . ?
O4 C20 1.381(4) . ?
O4 C19 1.438(4) . ?
O7 H7 0.852(9) . ?
O7 C39 1.442(4) . ?
O6 Dy1 2.353(2) 3_666 ?
O6 C36 1.353(3) . ?
C18 C17 1.367(4) . ?
C18 C9 1.429(4) . ?
O2 C7 1.306(4) . ?
O1 C2 1.380(4) . ?
O1 C1 1.415(4) . ?
N1 C9 1.431(4) . ?
N1 C8 1.293(4) . ?
N2 C27 1.423(4) . ?
N2 C26 1.285(4) . ?
C25 C24 1.404(4) . ?
C25 C20 1.414(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(4) . ?
C10 C11 1.410(4) . ?
C34 C29 1.426(4) . ?
C34 C33 1.424(4) . ?
C34 C35 1.412(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.418(4) . ?
O17 H17A 0.846(9) . ?
O17 C37 1.428(4) . ?
C2 C7 1.425(4) . ?
C2 C3 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.415(4) . ?
C15 C14 1.366(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.410(4) . ?
C30 C31 1.354(5) . ?
C27 C36 1.435(4) . ?
C27 C28 1.367(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(4) . ?
C21 C22 1.397(5) . ?
C24 C26 1.449(4) . ?
C24 C23 1.413(4) . ?
C11 C16 1.423(4) . ?
C11 C12 1.421(4) . ?
C29 C28 1.412(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.361(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.490(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.502(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(5) . ?
C26 H26 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 C5 1.406(4) . ?
C6 C7 1.419(4) . ?
C6 C8 1.445(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.367(5) . ?
C13 C14 1.404(5) . ?
C12 H12 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.363(5) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.375(4) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.402(5) . ?
O9 H9 0.8400 . ?
O9 C43 1.439(5) . ?
C8 H8A 0.9500 . ?
C28 H28 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.516(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C32 H32 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C3 H3 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.439(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O10 H10A 0.8400 . ?
O10 C45 1.422(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.491(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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 Dy1 Ni1 54.087(11) 3_666 . ?
O3 Dy1 Ni1 37.07(5) . 3_666 ?
O3 Dy1 Ni1 35.97(4) . . ?
O3 Dy1 O4 124.08(6) . . ?
O3 Dy1 N1 67.05(7) . . ?
O5 Dy1 Ni1 33.48(5) . . ?
O5 Dy1 Ni1 75.59(5) . 3_666 ?
O5 Dy1 O3 69.13(6) . . ?
O5 Dy1 O4 64.37(7) . . ?
O5 Dy1 O7 84.92(8) . . ?
O5 Dy1 O6 90.44(7) . 3_666 ?
O5 Dy1 N1 135.59(7) . . ?
O5 Dy1 O17 91.32(7) . . ?
O4 Dy1 Ni1 100.67(5) . 3_666 ?
O4 Dy1 Ni1 95.03(5) . . ?
O7 Dy1 Ni1 110.38(5) . 3_666 ?
O7 Dy1 Ni1 73.62(5) . . ?
O7 Dy1 O3 73.41(7) . . ?
O7 Dy1 O4 128.86(8) . . ?
O7 Dy1 N1 76.22(8) . . ?
O7 Dy1 O17 70.92(8) . . ?
O6 Dy1 Ni1 82.90(5) 3_666 . ?
O6 Dy1 Ni1 34.57(5) 3_666 3_666 ?
O6 Dy1 O3 71.48(7) 3_666 . ?
O6 Dy1 O4 79.43(7) 3_666 . ?
O6 Dy1 O7 143.87(7) 3_666 . ?
O6 Dy1 N1 82.52(8) 3_666 . ?
O6 Dy1 O17 145.14(8) 3_666 . ?
O2 Dy1 Ni1 117.79(6) . 3_666 ?
O2 Dy1 Ni1 171.88(6) . . ?
O2 Dy1 O3 138.03(7) . . ?
O2 Dy1 O5 150.35(7) . . ?
O2 Dy1 O4 86.53(7) . . ?
O2 Dy1 O7 111.50(8) . . ?
O2 Dy1 O6 89.57(8) . 3_666 ?
O2 Dy1 N1 73.73(8) . . ?
O2 Dy1 O17 72.44(8) . . ?
N1 Dy1 Ni1 74.09(6) . 3_666 ?
N1 Dy1 Ni1 102.15(6) . . ?
N1 Dy1 O4 153.27(8) . . ?
O17 Dy1 Ni1 166.51(6) . 3_666 ?
O17 Dy1 Ni1 115.59(5) . . ?
O17 Dy1 O3 140.56(7) . . ?
O17 Dy1 O4 70.10(8) . . ?
O17 Dy1 N1 118.62(8) . . ?
Dy1 Ni1 Dy1 125.914(11) 3_666 . ?
O3 Ni1 Dy1 91.80(5) 3_666 . ?
O3 Ni1 Dy1 92.68(6) . 3_666 ?
O3 Ni1 Dy1 43.80(5) 3_666 3_666 ?
O3 Ni1 Dy1 43.50(5) . . ?
O3 Ni1 O3 82.34(8) . 3_666 ?
O3 Ni1 O8 90.41(8) . . ?
O3 Ni1 O8 170.54(7) 3_666 . ?
O5 Ni1 Dy1 39.05(5) . . ?
O5 Ni1 Dy1 136.89(6) . 3_666 ?
O5 Ni1 O3 93.21(8) . 3_666 ?
O5 Ni1 O3 82.15(8) . . ?
O5 Ni1 O8 91.81(8) . . ?
O5 Ni1 O6 171.38(8) . . ?
O8 Ni1 Dy1 87.04(6) . . ?
O8 Ni1 Dy1 131.16(6) . 3_666 ?
O6 Ni1 Dy1 40.85(6) . 3_666 ?
O6 Ni1 Dy1 149.10(6) . . ?
O6 Ni1 O3 84.45(8) . 3_666 ?
O6 Ni1 O3 105.69(8) . . ?
O6 Ni1 O8 91.72(8) . . ?
N2 Ni1 Dy1 94.10(7) . 3_666 ?
N2 Ni1 Dy1 128.54(7) . . ?
N2 Ni1 O3 99.72(9) . 3_666 ?
N2 Ni1 O3 172.02(9) . . ?
N2 Ni1 O5 90.02(9) . . ?
N2 Ni1 O8 88.30(9) . . ?
N2 Ni1 O6 82.23(9) . . ?
O13 Cl1 O12 107.7(2) . . ?
O14 Cl1 O13 111.4(2) . . ?
O14 Cl1 O12 105.6(2) . . ?
O11 Cl1 O13 111.5(2) . . ?
O11 Cl1 O14 114.1(3) . . ?
O11 Cl1 O12 106.0(3) . . ?
Ni1 O3 Dy1 99.13(7) 3_666 . ?
Ni1 O3 Dy1 100.53(7) . . ?
Ni1 O3 Ni1 97.66(8) . 3_666 ?
C18 O3 Dy1 113.55(16) . . ?
C18 O3 Ni1 116.25(17) . 3_666 ?
C18 O3 Ni1 125.43(17) . . ?
Ni1 O5 Dy1 107.47(8) . . ?
C25 O5 Dy1 126.19(17) . . ?
C25 O5 Ni1 123.34(18) . . ?
Ni1 O8 H8 125.0(15) . . ?
C41 O8 Ni1 116.68(19) . . ?
C41 O8 H8 104.8(14) . . ?
C20 O4 Dy1 118.35(17) . . ?
C20 O4 C19 117.2(2) . . ?
C19 O4 Dy1 122.98(18) . . ?
Dy1 O7 H7 121.0(13) . . ?
C39 O7 Dy1 127.8(2) . . ?
C39 O7 H7 109.7(13) . . ?
Ni1 O6 Dy1 104.58(9) . 3_666 ?
C36 O6 Dy1 120.79(17) . 3_666 ?
C36 O6 Ni1 107.91(17) . . ?
O3 C18 C9 118.0(2) . . ?
C17 C18 O3 122.1(3) . . ?
C17 C18 C9 119.9(3) . . ?
C7 O2 Dy1 140.34(19) . . ?
C2 O1 C1 117.9(3) . . ?
C9 N1 Dy1 112.32(18) . . ?
C8 N1 Dy1 128.7(2) . . ?
C8 N1 C9 118.8(2) . . ?
C27 N2 Ni1 110.19(17) . . ?
C26 N2 Ni1 126.9(2) . . ?
C26 N2 C27 122.9(2) . . ?
O5 C25 C24 124.5(3) . . ?
O5 C25 C20 116.9(3) . . ?
C24 C25 C20 118.6(3) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C33 C34 C29 118.3(3) . . ?
C35 C34 C29 119.7(3) . . ?
C35 C34 C33 122.0(3) . . ?
C18 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
Dy1 O17 H17A 117.4(12) . . ?
C37 O17 Dy1 134.0(2) . . ?
C37 O17 H17A 108.4(13) . . ?
C18 C9 N1 116.4(2) . . ?
C10 C9 C18 119.6(3) . . ?
C10 C9 N1 123.8(3) . . ?
O1 C2 C7 113.5(3) . . ?
C3 C2 O1 125.4(3) . . ?
C3 C2 C7 121.2(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
N2 C27 C36 113.5(2) . . ?
C28 C27 N2 125.5(3) . . ?
C28 C27 C36 120.8(3) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C25 C24 C26 123.9(3) . . ?
C25 C24 C23 118.8(3) . . ?
C23 C24 C26 117.3(3) . . ?
C10 C11 C16 118.9(3) . . ?
C10 C11 C12 122.5(3) . . ?
C12 C11 C16 118.5(3) . . ?
C17 C16 C11 119.0(3) . . ?
C15 C16 C17 121.8(3) . . ?
C15 C16 C11 119.1(3) . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 C28 122.6(3) . . ?
C28 C29 C34 118.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
O7 C39 H39A 109.0 . . ?
O7 C39 H39B 109.0 . . ?
O7 C39 C40 112.8(3) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
O17 C37 H37A 109.2 . . ?
O17 C37 H37B 109.2 . . ?
O17 C37 C38 112.3(3) . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
O4 C20 C25 113.4(2) . . ?
C21 C20 O4 125.1(3) . . ?
C21 C20 C25 121.5(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
N2 C26 C24 125.1(3) . . ?
N2 C26 H26 117.5 . . ?
C24 C26 H26 117.5 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 C8 118.3(3) . . ?
C7 C6 C8 121.9(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
O6 C36 C27 118.7(3) . . ?
O6 C36 C35 122.4(3) . . ?
C35 C36 C27 118.9(3) . . ?
O2 C7 C2 118.7(3) . . ?
O2 C7 C6 123.8(3) . . ?
C6 C7 C2 117.6(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C43 O9 H9 109.5 . . ?
N1 C8 C6 127.2(3) . . ?
N1 C8 H8A 116.4 . . ?
C6 C8 H8A 116.4 . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
O8 C41 C42 112.6(3) . . ?
O8 C41 H41A 109.1 . . ?
O8 C41 H41B 109.1 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O9 C43 H43A 108.8 . . ?
O9 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 O9 113.7(4) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O10 H10A 109.5 . . ?
O10 C45 H45A 109.2 . . ?
O10 C45 H45B 109.2 . . ?
O10 C45 C46 112.1(4) . . ?
H45A C45 H45B 107.9 . . ?
C46 C45 H45A 109.2 . . ?
C46 C45 H45B 109.2 . . ?
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 . . ?

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
Dy1 Ni1 O3 Dy1 -143.49(6) 3_666 . . . ?
Dy1 Ni1 O3 Ni1 100.83(9) . . . 3_666 ?
Dy1 Ni1 O3 Ni1 -42.66(6) 3_666 . . 3_666 ?
Dy1 Ni1 O3 C18 -129.1(2) . . . . ?
Dy1 Ni1 O3 C18 87.4(2) 3_666 . . . ?
Dy1 Ni1 O5 Dy1 92.62(9) 3_666 . . . ?
Dy1 Ni1 O5 C25 -68.8(2) 3_666 . . . ?
Dy1 Ni1 O5 C25 -161.4(3) . . . . ?
Dy1 Ni1 O8 C41 -96.0(2) . . . . ?
Dy1 Ni1 O8 C41 126.7(2) 3_666 . . . ?
Dy1 Ni1 O6 Dy1 79.29(13) . . . 3_666 ?
Dy1 Ni1 O6 C36 -150.92(14) . . . . ?
Dy1 Ni1 O6 C36 129.8(2) 3_666 . . . ?
Dy1 Ni1 N2 C27 -60.35(19) 3_666 . . . ?
Dy1 Ni1 N2 C27 155.65(15) . . . . ?
Dy1 Ni1 N2 C26 -23.9(3) . . . . ?
Dy1 Ni1 N2 C26 120.1(3) 3_666 . . . ?
Dy1 O3 C18 C17 -149.0(2) . . . . ?
Dy1 O3 C18 C9 30.6(3) . . . . ?
Dy1 O5 C25 C24 176.2(2) . . . . ?
Dy1 O5 C25 C20 -4.0(4) . . . . ?
Dy1 O4 C20 C25 9.2(3) . . . . ?
Dy1 O4 C20 C21 -172.0(3) . . . . ?
Dy1 O7 C39 C40 143.8(3) . . . . ?
Dy1 O6 C36 C27 96.4(3) 3_666 . . . ?
Dy1 O6 C36 C35 -83.2(3) 3_666 . . . ?
Dy1 O2 C7 C2 -156.5(2) . . . . ?
Dy1 O2 C7 C6 22.8(5) . . . . ?
Dy1 N1 C9 C18 -23.0(3) . . . . ?
Dy1 N1 C9 C10 151.5(3) . . . . ?
Dy1 N1 C8 C6 -10.2(5) . . . . ?
Dy1 O17 C37 C38 115.9(3) . . . . ?
Ni1 Dy1 Ni1 Dy1 0.0 3_666 . . 3_666 ?
Ni1 Dy1 Ni1 O3 -47.20(8) 3_666 . . . ?
Ni1 Dy1 Ni1 O3 29.68(5) 3_666 . . 3_666 ?
Ni1 Dy1 Ni1 O5 122.54(10) 3_666 . . . ?
Ni1 Dy1 Ni1 O8 -140.92(6) 3_666 . . . ?
Ni1 Dy1 Ni1 O6 -52.52(12) 3_666 . . . ?
Ni1 Dy1 Ni1 N2 133.62(10) 3_666 . . . ?
Ni1 Dy1 O3 Ni1 -99.63(9) . . . 3_666 ?
Ni1 Dy1 O3 Ni1 99.63(9) 3_666 . . . ?
Ni1 Dy1 O3 C18 136.4(2) . . . . ?
Ni1 Dy1 O3 C18 -124.0(2) 3_666 . . . ?
Ni1 Dy1 O5 Ni1 -44.82(7) 3_666 . . . ?
Ni1 Dy1 O5 C25 160.8(3) . . . . ?
Ni1 Dy1 O5 C25 115.9(2) 3_666 . . . ?
Ni1 Dy1 O4 C20 -21.9(2) . . . . ?
Ni1 Dy1 O4 C20 -76.2(2) 3_666 . . . ?
Ni1 Dy1 O4 C19 118.0(2) 3_666 . . . ?
Ni1 Dy1 O4 C19 172.4(2) . . . . ?
Ni1 Dy1 O7 C39 -128.2(3) 3_666 . . . ?
Ni1 Dy1 O7 C39 -168.6(3) . . . . ?
Ni1 Dy1 O2 C7 35.5(6) . . . . ?
Ni1 Dy1 O2 C7 36.6(3) 3_666 . . . ?
Ni1 Dy1 N1 C9 19.1(2) . . . . ?
Ni1 Dy1 N1 C9 65.84(18) 3_666 . . . ?
Ni1 Dy1 N1 C8 -109.1(3) 3_666 . . . ?
Ni1 Dy1 N1 C8 -155.9(3) . . . . ?
Ni1 Dy1 O17 C37 -38.9(5) 3_666 . . . ?
Ni1 Dy1 O17 C37 -1.2(3) . . . . ?
Ni1 O3 C18 C17 97.0(3) 3_666 . . . ?
Ni1 O3 C18 C17 -25.3(4) . . . . ?
Ni1 O3 C18 C9 -83.5(3) 3_666 . . . ?
Ni1 O3 C18 C9 154.3(2) . . . . ?
Ni1 O5 C25 C24 -25.9(4) . . . . ?
Ni1 O5 C25 C20 153.9(2) . . . . ?
Ni1 O8 C41 C42 165.2(3) . . . . ?
Ni1 O6 C36 C27 -23.6(3) . . . . ?
Ni1 O6 C36 C35 156.8(2) . . . . ?
Ni1 N2 C27 C36 14.5(3) . . . . ?
Ni1 N2 C27 C28 -161.5(3) . . . . ?
Ni1 N2 C26 C24 3.6(5) . . . . ?
O3 Dy1 Ni1 Dy1 47.20(8) . . . 3_666 ?
O3 Dy1 Ni1 O3 76.88(10) . . . 3_666 ?
O3 Dy1 Ni1 O5 169.75(12) . . . . ?
O3 Dy1 Ni1 O8 -93.72(10) . . . . ?
O3 Dy1 Ni1 O6 -5.32(14) . . . . ?
O3 Dy1 Ni1 N2 -179.18(12) . . . . ?
O3 Dy1 O5 Ni1 -6.42(8) . . . . ?
O3 Dy1 O5 C25 154.3(2) . . . . ?
O3 Dy1 O4 C20 -44.8(2) . . . . ?
O3 Dy1 O4 C19 149.5(2) . . . . ?
O3 Dy1 O7 C39 -131.1(3) . . . . ?
O3 Dy1 O2 C7 -3.7(4) . . . . ?
O3 Dy1 N1 C9 27.13(18) . . . . ?
O3 Dy1 N1 C8 -147.8(3) . . . . ?
O3 Dy1 O17 C37 32.7(4) . . . . ?
O3 Ni1 O3 Dy1 -100.83(9) 3_666 . . . ?
O3 Ni1 O3 Ni1 0.0 3_666 . . 3_666 ?
O3 Ni1 O3 C18 130.0(2) 3_666 . . . ?
O3 Ni1 O5 Dy1 88.91(9) 3_666 . . . ?
O3 Ni1 O5 Dy1 7.10(9) . . . . ?
O3 Ni1 O5 C25 -72.5(2) 3_666 . . . ?
O3 Ni1 O5 C25 -154.3(2) . . . . ?
O3 Ni1 O8 C41 -139.4(2) . . . . ?
O3 Ni1 O8 C41 -179(27) 3_666 . . . ?
O3 Ni1 O6 Dy1 75.49(9) . . . 3_666 ?
O3 Ni1 O6 Dy1 -4.93(7) 3_666 . . 3_666 ?
O3 Ni1 O6 C36 -154.73(17) . . . . ?
O3 Ni1 O6 C36 124.85(18) 3_666 . . . ?
O3 Ni1 N2 C27 -104.14(19) 3_666 . . . ?
O3 Ni1 N2 C27 151.6(6) . . . . ?
O3 Ni1 N2 C26 76.3(3) 3_666 . . . ?
O3 Ni1 N2 C26 -27.9(8) . . . . ?
O3 C18 C17 C16 179.8(3) . . . . ?
O3 C18 C9 N1 -4.7(4) . . . . ?
O3 C18 C9 C10 -179.4(3) . . . . ?
O5 Dy1 Ni1 Dy1 -122.54(10) . . . 3_666 ?
O5 Dy1 Ni1 O3 -92.87(11) . . . 3_666 ?
O5 Dy1 Ni1 O3 -169.75(12) . . . . ?
O5 Dy1 Ni1 O8 96.53(11) . . . . ?
O5 Dy1 Ni1 O6 -175.07(16) . . . . ?
O5 Dy1 Ni1 N2 11.08(13) . . . . ?
O5 Dy1 O3 Ni1 6.03(7) . . . . ?
O5 Dy1 O3 Ni1 -93.59(8) . . . 3_666 ?
O5 Dy1 O3 C18 142.44(19) . . . . ?
O5 Dy1 O4 C20 -8.05(19) . . . . ?
O5 Dy1 O4 C19 -173.8(3) . . . . ?
O5 Dy1 O7 C39 159.2(3) . . . . ?
O5 Dy1 O2 C7 147.5(3) . . . . ?
O5 Dy1 N1 C9 17.2(2) . . . . ?
O5 Dy1 N1 C8 -157.8(2) . . . . ?
O5 Dy1 O17 C37 -25.1(3) . . . . ?
O5 Ni1 O3 Dy1 -6.50(8) . . . . ?
O5 Ni1 O3 Ni1 94.33(9) . . . 3_666 ?
O5 Ni1 O3 C18 -135.6(2) . . . . ?
O5 Ni1 O8 C41 -57.2(2) . . . . ?
O5 Ni1 O6 Dy1 -79.5(6) . . . 3_666 ?
O5 Ni1 O6 C36 50.3(6) . . . . ?
O5 Ni1 N2 C27 162.61(19) . . . . ?
O5 Ni1 N2 C26 -16.9(3) . . . . ?
O5 C25 C24 C26 4.7(5) . . . . ?
O5 C25 C24 C23 -176.3(3) . . . . ?
O5 C25 C20 O4 -3.9(4) . . . . ?
O5 C25 C20 C21 177.2(3) . . . . ?
O8 Ni1 O3 Dy1 85.27(8) . . . . ?
O8 Ni1 O3 Ni1 -173.90(8) . . . 3_666 ?
O8 Ni1 O3 C18 -43.9(2) . . . . ?
O8 Ni1 O5 Dy1 -83.06(9) . . . . ?
O8 Ni1 O5 C25 115.5(2) . . . . ?
O8 Ni1 O6 Dy1 166.40(8) . . . 3_666 ?
O8 Ni1 O6 C36 -63.82(18) . . . . ?
O8 Ni1 N2 C27 70.80(19) . . . . ?
O8 Ni1 N2 C26 -108.7(3) . . . . ?
O4 Dy1 Ni1 Dy1 -99.54(5) . . . 3_666 ?
O4 Dy1 Ni1 O3 -146.74(10) . . . . ?
O4 Dy1 Ni1 O3 -69.86(7) . . . 3_666 ?
O4 Dy1 Ni1 O5 23.00(11) . . . . ?
O4 Dy1 Ni1 O8 119.54(7) . . . . ?
O4 Dy1 Ni1 O6 -152.06(13) . . . . ?
O4 Dy1 Ni1 N2 34.08(11) . . . . ?
O4 Dy1 O3 Ni1 41.26(11) . . . . ?
O4 Dy1 O3 Ni1 -58.36(10) . . . 3_666 ?
O4 Dy1 O3 C18 177.67(17) . . . . ?
O4 Dy1 O5 Ni1 -154.42(12) . . . . ?
O4 Dy1 O5 C25 6.3(2) . . . . ?
O4 Dy1 O7 C39 108.2(3) . . . . ?
O4 Dy1 O2 C7 136.8(3) . . . . ?
O4 Dy1 N1 C9 147.91(19) . . . . ?
O4 Dy1 N1 C8 -27.0(4) . . . . ?
O4 Dy1 O17 C37 -87.2(3) . . . . ?
O7 Dy1 Ni1 Dy1 131.37(6) . . . 3_666 ?
O7 Dy1 Ni1 O3 84.17(10) . . . . ?
O7 Dy1 Ni1 O3 161.05(8) . . . 3_666 ?
O7 Dy1 Ni1 O5 -106.09(11) . . . . ?
O7 Dy1 Ni1 O8 -9.55(8) . . . . ?
O7 Dy1 Ni1 O6 78.85(13) . . . . ?
O7 Dy1 Ni1 N2 -95.01(11) . . . . ?
O7 Dy1 O3 Ni1 -84.81(9) . . . . ?
O7 Dy1 O3 Ni1 175.56(9) . . . 3_666 ?
O7 Dy1 O3 C18 51.60(18) . . . . ?
O7 Dy1 O5 Ni1 67.74(10) . . . . ?
O7 Dy1 O5 C25 -131.5(2) . . . . ?
O7 Dy1 O4 C20 51.1(2) . . . . ?
O7 Dy1 O4 C19 -114.7(2) . . . . ?
O7 Dy1 O2 C7 -92.5(3) . . . . ?
O7 Dy1 N1 C9 -50.44(19) . . . . ?
O7 Dy1 N1 C8 134.6(3) . . . . ?
O7 Dy1 O17 C37 59.0(3) . . . . ?
O6 Dy1 Ni1 Dy1 -20.87(5) 3_666 . . 3_666 ?
O6 Dy1 Ni1 O3 -68.08(9) 3_666 . . . ?
O6 Dy1 Ni1 O3 8.81(7) 3_666 . . 3_666 ?
O6 Dy1 Ni1 O5 101.67(11) 3_666 . . . ?
O6 Dy1 Ni1 O8 -161.79(7) 3_666 . . . ?
O6 Dy1 Ni1 O6 -73.39(14) 3_666 . . . ?
O6 Dy1 Ni1 N2 112.75(10) 3_666 . . . ?
O6 Dy1 O3 Ni1 4.24(6) 3_666 . . 3_666 ?
O6 Dy1 O3 Ni1 103.87(8) 3_666 . . . ?
O6 Dy1 O3 C18 -119.72(19) 3_666 . . . ?
O6 Dy1 O5 Ni1 -76.37(9) 3_666 . . . ?
O6 Dy1 O5 C25 84.4(2) 3_666 . . . ?
O6 Dy1 O4 C20 -103.7(2) 3_666 . . . ?
O6 Dy1 O4 C19 90.6(2) 3_666 . . . ?
O6 Dy1 O7 C39 -117.0(3) 3_666 . . . ?
O6 Dy1 O2 C7 57.4(3) 3_666 . . . ?
O6 Dy1 N1 C9 100.1(2) 3_666 . . . ?
O6 Dy1 N1 C8 -74.8(3) 3_666 . . . ?
O6 Dy1 O17 C37 -117.8(3) 3_666 . . . ?
O6 Ni1 O3 Dy1 177.17(8) . . . . ?
O6 Ni1 O3 Ni1 -82.01(9) . . . 3_666 ?
O6 Ni1 O3 C18 48.0(2) . . . . ?
O6 Ni1 O5 Dy1 162.9(5) . . . . ?
O6 Ni1 O5 C25 1.4(7) . . . . ?
O6 Ni1 O8 C41 114.9(2) . . . . ?
O6 Ni1 N2 C27 -21.17(19) . . . . ?
O6 Ni1 N2 C26 159.3(3) . . . . ?
C18 C17 C16 C15 -178.8(3) . . . . ?
C18 C17 C16 C11 -0.3(5) . . . . ?
O2 Dy1 Ni1 Dy1 1.2(4) . . . 3_666 ?
O2 Dy1 Ni1 O3 30.9(4) . . . 3_666 ?
O2 Dy1 Ni1 O3 -46.0(4) . . . . ?
O2 Dy1 Ni1 O5 123.8(4) . . . . ?
O2 Dy1 Ni1 O8 -139.7(4) . . . . ?
O2 Dy1 Ni1 O6 -51.3(4) . . . . ?
O2 Dy1 Ni1 N2 134.9(4) . . . . ?
O2 Dy1 O3 Ni1 171.26(9) . . . . ?
O2 Dy1 O3 Ni1 71.64(12) . . . 3_666 ?
O2 Dy1 O3 C18 -52.3(2) . . . . ?
O2 Dy1 O5 Ni1 -166.27(12) . . . . ?
O2 Dy1 O5 C25 -5.5(3) . . . . ?
O2 Dy1 O4 C20 166.1(2) . . . . ?
O2 Dy1 O4 C19 0.3(2) . . . . ?
O2 Dy1 O7 C39 4.7(3) . . . . ?
O2 Dy1 N1 C9 -168.1(2) . . . . ?
O2 Dy1 N1 C8 16.9(3) . . . . ?
O2 Dy1 O17 C37 -179.9(3) . . . . ?
O1 C2 C7 O2 -1.2(4) . . . . ?
O1 C2 C7 C6 179.4(3) . . . . ?
O1 C2 C3 C4 -179.9(3) . . . . ?
N1 Dy1 Ni1 Dy1 59.87(6) . . . 3_666 ?
N1 Dy1 Ni1 O3 12.66(10) . . . . ?
N1 Dy1 Ni1 O3 89.54(8) . . . 3_666 ?
N1 Dy1 Ni1 O5 -177.59(11) . . . . ?
N1 Dy1 Ni1 O8 -81.06(8) . . . . ?
N1 Dy1 Ni1 O6 7.34(14) . . . . ?
N1 Dy1 Ni1 N2 -166.51(11) . . . . ?
N1 Dy1 O3 Ni1 -166.54(11) . . . . ?
N1 Dy1 O3 Ni1 93.83(9) . . . 3_666 ?
N1 Dy1 O3 C18 -30.13(18) . . . . ?
N1 Dy1 O5 Ni1 3.37(16) . . . . ?
N1 Dy1 O5 C25 164.1(2) . . . . ?
N1 Dy1 O4 C20 -152.0(2) . . . . ?
N1 Dy1 O4 C19 42.2(3) . . . . ?
N1 Dy1 O7 C39 -61.3(3) . . . . ?
N1 Dy1 O2 C7 -24.9(3) . . . . ?
N1 Dy1 O17 C37 120.6(3) . . . . ?
N2 Ni1 O3 Dy1 4.6(7) . . . . ?
N2 Ni1 O3 Ni1 105.5(6) . . . 3_666 ?
N2 Ni1 O3 C18 -124.5(6) . . . . ?
N2 Ni1 O5 Dy1 -171.36(10) . . . . ?
N2 Ni1 O5 C25 27.2(2) . . . . ?
N2 Ni1 O8 C41 32.7(2) . . . . ?
N2 Ni1 O6 Dy1 -105.56(10) . . . 3_666 ?
N2 Ni1 O6 C36 24.23(18) . . . . ?
N2 C27 C36 O6 6.7(4) . . . . ?
N2 C27 C36 C35 -173.7(3) . . . . ?
N2 C27 C28 C29 174.8(3) . . . . ?
C25 C24 C26 N2 7.7(5) . . . . ?
C25 C24 C23 C22 -2.4(5) . . . . ?
C10 C11 C16 C17 -0.1(5) . . . . ?
C10 C11 C16 C15 178.4(3) . . . . ?
C10 C11 C12 C13 -178.1(3) . . . . ?
C34 C29 C28 C27 -2.3(5) . . . . ?
C34 C33 C32 C31 -0.8(6) . . . . ?
C34 C35 C36 O6 178.6(3) . . . . ?
C34 C35 C36 C27 -0.9(5) . . . . ?
C17 C18 C9 N1 174.9(3) . . . . ?
C17 C18 C9 C10 0.2(5) . . . . ?
O17 Dy1 Ni1 Dy1 -169.87(7) . . . 3_666 ?
O17 Dy1 Ni1 O3 -140.19(8) . . . 3_666 ?
O17 Dy1 Ni1 O3 142.93(10) . . . . ?
O17 Dy1 Ni1 O5 -47.32(12) . . . . ?
O17 Dy1 Ni1 O8 49.21(8) . . . . ?
O17 Dy1 Ni1 O6 137.61(14) . . . . ?
O17 Dy1 Ni1 N2 -36.25(12) . . . . ?
O17 Dy1 O3 Ni1 -158.47(9) . . . 3_666 ?
O17 Dy1 O3 Ni1 -58.84(14) . . . . ?
O17 Dy1 O3 C18 77.6(2) . . . . ?
O17 Dy1 O5 Ni1 138.45(10) . . . . ?
O17 Dy1 O5 C25 -60.8(2) . . . . ?
O17 Dy1 O4 C20 93.5(2) . . . . ?
O17 Dy1 O4 C19 -72.2(2) . . . . ?
O17 Dy1 O7 C39 66.1(3) . . . . ?
O17 Dy1 O2 C7 -152.9(3) . . . . ?
O17 Dy1 N1 C9 -109.28(19) . . . . ?
O17 Dy1 N1 C8 75.8(3) . . . . ?
C9 C18 C17 C16 0.3(5) . . . . ?
C9 N1 C8 C6 175.1(3) . . . . ?
C9 C10 C11 C16 0.5(5) . . . . ?
C9 C10 C11 C12 177.5(3) . . . . ?
C30 C29 C28 C27 179.2(3) . . . . ?
C30 C31 C32 C33 1.1(6) . . . . ?
C27 N2 C26 C24 -175.9(3) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C24 C25 C20 O4 175.8(3) . . . . ?
C24 C25 C20 C21 -3.1(5) . . . . ?
C11 C10 C9 C18 -0.6(5) . . . . ?
C11 C10 C9 N1 -174.9(3) . . . . ?
C16 C15 C14 C13 0.0(5) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C29 C34 C33 C32 -0.9(5) . . . . ?
C29 C34 C35 C36 -2.1(5) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C33 C34 C29 C30 2.3(5) . . . . ?
C33 C34 C29 C28 -176.3(3) . . . . ?
C33 C34 C35 C36 177.9(3) . . . . ?
C20 C25 C24 C26 -175.0(3) . . . . ?
C20 C25 C24 C23 4.0(4) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C22 C21 C20 O4 -178.3(3) . . . . ?
C22 C21 C20 C25 0.4(5) . . . . ?
C26 N2 C27 C36 -166.0(3) . . . . ?
C26 N2 C27 C28 18.1(5) . . . . ?
C26 C24 C23 C22 176.6(3) . . . . ?
C19 O4 C20 C25 175.8(3) . . . . ?
C19 O4 C20 C21 -5.4(5) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C12 C11 C16 C17 -177.1(3) . . . . ?
C12 C11 C16 C15 1.3(5) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C5 C6 C7 O2 -178.6(3) . . . . ?
C5 C6 C7 C2 0.8(5) . . . . ?
C5 C6 C8 N1 175.3(3) . . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
C23 C24 C26 N2 -171.3(3) . . . . ?
C35 C34 C29 C30 -177.6(3) . . . . ?
C35 C34 C29 C28 3.7(5) . . . . ?
C35 C34 C33 C32 179.0(3) . . . . ?
C14 C15 C16 C17 177.7(3) . . . . ?
C14 C15 C16 C11 -0.8(5) . . . . ?
C14 C13 C12 C11 0.4(6) . . . . ?
C36 C27 C28 C29 -0.8(5) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C7 C6 C5 C4 0.1(5) . . . . ?
C7 C6 C8 N1 -2.3(5) . . . . ?
C8 N1 C9 C18 152.5(3) . . . . ?
C8 N1 C9 C10 -33.0(4) . . . . ?
C8 C6 C5 C4 -177.6(3) . . . . ?
C8 C6 C7 O2 -1.0(5) . . . . ?
C8 C6 C7 C2 178.3(3) . . . . ?
C28 C27 C36 O6 -177.1(3) . . . . ?
C28 C27 C36 C35 2.4(4) . . . . ?
C31 C30 C29 C34 -2.1(5) . . . . ?
C31 C30 C29 C28 176.5(3) . . . . ?
C3 C2 C7 O2 178.1(3) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C1 O1 C2 C7 162.0(3) . . . . ?
C1 O1 C2 C3 -17.3(5) . . . . ?

####################################################################### 
# 
# 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_16_CCDC_1406232
_database_code_depnum_ccdc_archive 'CCDC 1406232'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C98 H102 Dy2 N10 Ni2 O18, 2(Cl O4), 2(C4 H10 O)'
_chemical_formula_sum            'C106 H122 Cl2 Dy2 N10 Ni2 O28'
_chemical_formula_weight         2497.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ni2Dy2C80H80N4O20
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.0768(5)
_cell_length_b                   20.6499(5)
_cell_length_c                   17.8256(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.010(4)
_cell_angle_gamma                90.00
_cell_volume                     5407.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10968
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.0640
_cell_measurement_theta_min      3.1400
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27684
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.54
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.8522
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455945000
_diffrn_orient_matrix_UB_12      -0.0110937000
_diffrn_orient_matrix_UB_13      0.0111095000
_diffrn_orient_matrix_UB_21      -0.0156231000
_diffrn_orient_matrix_UB_22      -0.0301332000
_diffrn_orient_matrix_UB_23      0.0111508000
_diffrn_orient_matrix_UB_31      -0.0029144000
_diffrn_orient_matrix_UB_32      -0.0122094000
_diffrn_orient_matrix_UB_33      -0.0376710000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10455
_reflns_number_total             12547
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²+8.9628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0908
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C28(H28),
  C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C47(H47)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.436304(10) 0.369272(7) 1.057997(8) 0.01704(5) Uani 1 1 d . . .
Ni1 Ni 0.58270(3) 0.464507(19) 0.97787(2) 0.01573(9) Uani 1 1 d . . .
Cl1 Cl 0.70702(11) 0.35454(7) 0.64534(8) 0.0637(4) Uani 1 1 d . . .
O1 O 0.34321(16) 0.32874(11) 0.92789(13) 0.0245(5) Uani 1 1 d . . .
O2 O 0.49737(15) 0.38828(10) 0.95324(12) 0.0185(5) Uani 1 1 d . . .
O3 O 0.33521(15) 0.45543(10) 1.01722(12) 0.0178(4) Uani 1 1 d . . .
O4 O 0.82513(18) 0.73693(13) 0.90643(15) 0.0339(6) Uani 1 1 d . . .
O5 O 0.32971(16) 0.32588(11) 1.10671(12) 0.0224(5) Uani 1 1 d . . .
O6 O 0.47758(15) 0.53066(10) 0.92854(11) 0.0163(4) Uani 1 1 d . . .
O7 O 0.57723(18) 0.34007(12) 1.13768(14) 0.0289(6) Uani 1 1 d . . .
O8 O 0.4663(2) 0.25988(12) 1.03052(16) 0.0379(7) Uani 1 1 d . . .
O9 O 0.69228(17) 0.41369(11) 1.04072(13) 0.0245(5) Uani 1 1 d . . .
O10 O 0.9480(3) 0.2024(2) 0.8972(2) 0.0724(11) Uani 1 1 d . . .
O11 O 0.7581(7) 0.3642(2) 0.5924(6) 0.239(6) Uani 1 1 d . . .
O12 O 0.6448(4) 0.3052(3) 0.6223(3) 0.139(3) Uani 1 1 d . . .
O13 O 0.6678(3) 0.4156(2) 0.6588(2) 0.0852(13) Uani 1 1 d . . .
O14 O 0.7606(5) 0.3325(3) 0.7169(4) 0.176(4) Uani 1 1 d . . .
N1 N 0.63374(19) 0.44430(12) 0.88597(14) 0.0182(5) Uani 1 1 d . . .
N2 N 0.55095(19) 0.57788(13) 0.81475(14) 0.0191(6) Uani 1 1 d . . .
N3 N 0.6786(2) 0.31826(17) 1.24886(18) 0.0370(8) Uani 1 1 d . . .
N4 N 0.4791(3) 0.15837(15) 0.9885(2) 0.0383(8) Uani 1 1 d . . .
N5 N 0.7911(2) 0.33332(16) 1.0346(2) 0.0385(8) Uani 1 1 d . . .
C1 C 0.2632(3) 0.2897(2) 0.9208(2) 0.0366(9) Uani 1 1 d . . .
H1A H 0.2779 0.2445 0.9121 0.055 Uiso 1 1 calc R . .
H1B H 0.2161 0.3051 0.8772 0.055 Uiso 1 1 calc R . .
H1C H 0.2408 0.2928 0.9682 0.055 Uiso 1 1 calc R . .
C2 C 0.3893(2) 0.32513(15) 0.86937(18) 0.0213(7) Uani 1 1 d . . .
C3 C 0.3595(3) 0.29208(17) 0.80140(19) 0.0267(8) Uani 1 1 d . . .
H3 H 0.3051 0.2673 0.7930 0.032 Uiso 1 1 calc R . .
C4 C 0.4100(3) 0.29528(18) 0.7449(2) 0.0311(8) Uani 1 1 d . . .
H4 H 0.3908 0.2717 0.6982 0.037 Uiso 1 1 calc R . .
C5 C 0.4867(3) 0.33203(17) 0.7563(2) 0.0274(8) Uani 1 1 d . . .
H5 H 0.5190 0.3350 0.7165 0.033 Uiso 1 1 calc R . .
C6 C 0.5198(2) 0.36606(15) 0.82592(18) 0.0216(7) Uani 1 1 d . . .
C7 C 0.4714(2) 0.36104(15) 0.88454(18) 0.0195(7) Uani 1 1 d . . .
C8 C 0.6016(2) 0.40409(16) 0.83134(18) 0.0226(7) Uani 1 1 d . . .
H8 H 0.6340 0.3991 0.7917 0.027 Uiso 1 1 calc R . .
C9 C 0.7171(2) 0.47804(15) 0.89209(18) 0.0183(6) Uani 1 1 d . . .
C10 C 0.7832(2) 0.46268(17) 0.85150(19) 0.0237(7) Uani 1 1 d . . .
H10 H 0.7724 0.4287 0.8147 0.028 Uiso 1 1 calc R . .
C11 C 0.8650(2) 0.49668(18) 0.8643(2) 0.0266(7) Uani 1 1 d . . .
C12 C 0.8796(2) 0.54478(17) 0.9213(2) 0.0254(7) Uani 1 1 d . . .
H12 H 0.9360 0.5673 0.9325 0.030 Uiso 1 1 calc R . .
C13 C 0.8147(2) 0.56018(16) 0.96151(19) 0.0218(7) Uani 1 1 d . . .
H13 H 0.8270 0.5931 0.9997 0.026 Uiso 1 1 calc R . .
C14 C 0.7310(2) 0.52824(15) 0.94698(17) 0.0185(6) Uani 1 1 d . . .
C15 C 0.9330(3) 0.4840(2) 0.8178(2) 0.0337(9) Uani 1 1 d . . .
C16 C 0.9051(3) 0.4706(3) 0.7391(2) 0.0471(11) Uani 1 1 d . . .
H16 H 0.8420 0.4682 0.7157 0.057 Uiso 1 1 calc R . .
C17 C 0.9682(4) 0.4608(3) 0.6950(3) 0.0658(16) Uani 1 1 d . . .
H17 H 0.9483 0.4520 0.6415 0.079 Uiso 1 1 calc R . .
C18 C 1.0600(4) 0.4638(3) 0.7281(3) 0.0736(19) Uani 1 1 d . . .
H18 H 1.1034 0.4578 0.6974 0.088 Uiso 1 1 calc R . .
C19 C 1.0886(3) 0.4757(3) 0.8061(3) 0.0627(15) Uani 1 1 d . . .
H19 H 1.1517 0.4769 0.8295 0.075 Uiso 1 1 calc R . .
C20 C 1.0249(3) 0.4858(2) 0.8499(2) 0.0419(10) Uani 1 1 d . . .
H20 H 1.0451 0.4942 0.9034 0.050 Uiso 1 1 calc R . .
C21 C 0.9125(3) 0.7652(3) 0.9170(3) 0.0623(15) Uani 1 1 d . . .
H21A H 0.9128 0.7962 0.8754 0.093 Uiso 1 1 calc R . .
H21B H 0.9577 0.7313 0.9162 0.093 Uiso 1 1 calc R . .
H21C H 0.9274 0.7877 0.9666 0.093 Uiso 1 1 calc R . .
C22 C 0.7994(2) 0.69708(16) 0.84379(19) 0.0238(7) Uani 1 1 d . . .
C23 C 0.8489(3) 0.68789(19) 0.7889(2) 0.0317(8) Uani 1 1 d . . .
H23 H 0.9039 0.7113 0.7920 0.038 Uiso 1 1 calc R . .
C24 C 0.8194(3) 0.6447(2) 0.7287(2) 0.0386(10) Uani 1 1 d . . .
H24 H 0.8539 0.6388 0.6907 0.046 Uiso 1 1 calc R . .
C25 C 0.7407(3) 0.6108(2) 0.7243(2) 0.0329(9) Uani 1 1 d . . .
H25 H 0.7211 0.5810 0.6833 0.039 Uiso 1 1 calc R . .
C26 C 0.6882(2) 0.61916(16) 0.77918(19) 0.0229(7) Uani 1 1 d . . .
C27 C 0.7160(2) 0.66354(16) 0.84095(18) 0.0208(7) Uani 1 1 d . . .
C28 C 0.6073(2) 0.57958(16) 0.77028(18) 0.0223(7) Uani 1 1 d . . .
H28 H 0.5944 0.5517 0.7268 0.027 Uiso 1 1 calc R . .
C29 C 0.4712(2) 0.53804(15) 0.79403(18) 0.0194(6) Uani 1 1 d . . .
C30 C 0.4280(2) 0.52280(16) 0.71888(18) 0.0223(7) Uani 1 1 d . . .
H30 H 0.4523 0.5389 0.6777 0.027 Uiso 1 1 calc R . .
C31 C 0.3501(2) 0.48462(16) 0.70234(18) 0.0220(7) Uani 1 1 d . . .
C32 C 0.3141(2) 0.46356(16) 0.76346(18) 0.0229(7) Uani 1 1 d . . .
H32 H 0.2608 0.4376 0.7534 0.027 Uiso 1 1 calc R . .
C33 C 0.3547(2) 0.47983(16) 0.83871(18) 0.0203(7) Uani 1 1 d . . .
H33 H 0.3283 0.4659 0.8795 0.024 Uiso 1 1 calc R . .
C34 C 0.4337(2) 0.51636(15) 0.85466(17) 0.0177(6) Uani 1 1 d . . .
C35 C 0.3047(2) 0.46755(18) 0.62195(19) 0.0260(7) Uani 1 1 d . . .
C36 C 0.2706(3) 0.4054(2) 0.6040(2) 0.0362(9) Uani 1 1 d . . .
H36 H 0.2756 0.3740 0.6437 0.043 Uiso 1 1 calc R . .
C37 C 0.2291(3) 0.3890(2) 0.5286(2) 0.0492(12) Uani 1 1 d . . .
H37 H 0.2066 0.3463 0.5170 0.059 Uiso 1 1 calc R . .
C38 C 0.2207(3) 0.4340(3) 0.4712(2) 0.0517(13) Uani 1 1 d . . .
H38 H 0.1917 0.4227 0.4198 0.062 Uiso 1 1 calc R . .
C39 C 0.2541(3) 0.4954(2) 0.4876(2) 0.0464(11) Uani 1 1 d . . .
H39 H 0.2481 0.5266 0.4476 0.056 Uiso 1 1 calc R . .
C40 C 0.2964(3) 0.5123(2) 0.5623(2) 0.0335(9) Uani 1 1 d . . .
H40 H 0.3200 0.5548 0.5730 0.040 Uiso 1 1 calc R . .
C41 C 0.5991(3) 0.31305(18) 1.2003(2) 0.0341(9) Uani 1 1 d . . .
H41 H 0.5550 0.2860 1.2151 0.041 Uiso 1 1 calc R . .
C42 C 0.7496(3) 0.3579(3) 1.2309(3) 0.0632(15) Uani 1 1 d . . .
H42A H 0.7967 0.3301 1.2179 0.095 Uiso 1 1 calc R . .
H42B H 0.7766 0.3847 1.2756 0.095 Uiso 1 1 calc R . .
H42C H 0.7240 0.3859 1.1870 0.095 Uiso 1 1 calc R . .
C43 C 0.6998(4) 0.2821(3) 1.3206(3) 0.0625(15) Uani 1 1 d . . .
H43A H 0.6460 0.2576 1.3263 0.094 Uiso 1 1 calc R . .
H43B H 0.7177 0.3122 1.3639 0.094 Uiso 1 1 calc R . .
H43C H 0.7500 0.2521 1.3201 0.094 Uiso 1 1 calc R . .
C44 C 0.4546(3) 0.20156(18) 1.0344(2) 0.0341(9) Uani 1 1 d . . .
H44 H 0.4259 0.1862 1.0733 0.041 Uiso 1 1 calc R . .
C45 C 0.5267(4) 0.1776(2) 0.9308(3) 0.0647(16) Uani 1 1 d . . .
H45A H 0.5265 0.2250 0.9268 0.097 Uiso 1 1 calc R . .
H45B H 0.4964 0.1590 0.8810 0.097 Uiso 1 1 calc R . .
H45C H 0.5897 0.1621 0.9451 0.097 Uiso 1 1 calc R . .
C46 C 0.4726(4) 0.0895(2) 1.0014(3) 0.0602(14) Uani 1 1 d . . .
H46A H 0.5338 0.0710 1.0168 0.090 Uiso 1 1 calc R . .
H46B H 0.4396 0.0686 0.9539 0.090 Uiso 1 1 calc R . .
H46C H 0.4398 0.0822 1.0423 0.090 Uiso 1 1 calc R . .
C47 C 0.7081(3) 0.35657(18) 1.0275(2) 0.0276(8) Uani 1 1 d . . .
H47 H 0.6580 0.3280 1.0115 0.033 Uiso 1 1 calc R . .
C48 C 0.8694(3) 0.3757(2) 1.0563(4) 0.0687(17) Uani 1 1 d . . .
H48A H 0.8492 0.4209 1.0519 0.103 Uiso 1 1 calc R . .
H48B H 0.9110 0.3681 1.0222 0.103 Uiso 1 1 calc R . .
H48C H 0.9010 0.3667 1.1097 0.103 Uiso 1 1 calc R . .
C49 C 0.8083(4) 0.2647(2) 1.0227(3) 0.0588(14) Uani 1 1 d . . .
H49A H 0.8452 0.2464 1.0704 0.088 Uiso 1 1 calc R . .
H49B H 0.8410 0.2604 0.9813 0.088 Uiso 1 1 calc R . .
H49C H 0.7502 0.2415 1.0086 0.088 Uiso 1 1 calc R . .
C50 C 0.9238(6) 0.1016(4) 0.9518(5) 0.121(3) Uani 1 1 d . . .
H50A H 0.8587 0.1120 0.9393 0.182 Uiso 1 1 calc R . .
H50B H 0.9510 0.1156 1.0044 0.182 Uiso 1 1 calc R . .
H50C H 0.9318 0.0547 0.9475 0.182 Uiso 1 1 calc R . .
C51 C 0.9692(5) 0.1356(3) 0.8972(4) 0.0786(19) Uani 1 1 d . . .
H51A H 1.0359 0.1294 0.9131 0.094 Uiso 1 1 calc R . .
H51B H 0.9478 0.1175 0.8448 0.094 Uiso 1 1 calc R . .
C52 C 0.9896(5) 0.2394(4) 0.8479(4) 0.090(2) Uani 1 1 d . . .
H52A H 0.9646 0.2267 0.7937 0.108 Uiso 1 1 calc R . .
H52B H 1.0560 0.2313 0.8601 0.108 Uiso 1 1 calc R . .
C53 C 0.9715(6) 0.3103(4) 0.8584(6) 0.125(3) Uani 1 1 d . . .
H53A H 0.9971 0.3359 0.8221 0.187 Uiso 1 1 calc R . .
H53B H 1.0000 0.3233 0.9112 0.187 Uiso 1 1 calc R . .
H53C H 0.9057 0.3177 0.8487 0.187 Uiso 1 1 calc R . .


_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 Ni1 3.4914(4) 3_667 ?
Dy1 Ni1 3.4927(4) . ?
Dy1 O1 2.566(2) . ?
Dy1 O2 2.294(2) . ?
Dy1 O3 2.349(2) . ?
Dy1 O5 2.184(2) . ?
Dy1 O6 2.423(2) 3_667 ?
Dy1 O7 2.353(2) . ?
Dy1 O8 2.376(3) . ?
Dy1 N2 2.485(3) 3_667 ?
Ni1 Dy1 3.4915(4) 3_667 ?
Ni1 O2 2.018(2) . ?
Ni1 O3 2.055(2) 3_667 ?
Ni1 O6 2.074(2) 3_667 ?
Ni1 O6 2.127(2) . ?
Ni1 O9 2.062(2) . ?
Ni1 N1 2.004(3) . ?
Cl1 O11 1.361(5) . ?
Cl1 O12 1.384(5) . ?
Cl1 O13 1.435(5) . ?
Cl1 O14 1.423(6) . ?
O1 C1 1.433(4) . ?
O1 C2 1.379(4) . ?
O2 C7 1.324(4) . ?
O3 Ni1 2.055(2) 3_667 ?
O3 C14 1.343(4) 3_667 ?
O4 C21 1.414(5) . ?
O4 C22 1.371(4) . ?
O5 C27 1.297(4) 3_667 ?
O6 Dy1 2.423(2) 3_667 ?
O6 Ni1 2.074(2) 3_667 ?
O6 C34 1.366(4) . ?
O7 C41 1.225(4) . ?
O8 C44 1.221(5) . ?
O9 C47 1.236(4) . ?
O10 C51 1.415(7) . ?
O10 C52 1.413(7) . ?
N1 C8 1.288(4) . ?
N1 C9 1.420(4) . ?
N2 Dy1 2.485(3) 3_667 ?
N2 C28 1.286(4) . ?
N2 C29 1.435(4) . ?
N3 C41 1.315(5) . ?
N3 C42 1.440(6) . ?
N3 C43 1.453(5) . ?
N4 C44 1.318(5) . ?
N4 C45 1.437(6) . ?
N4 C46 1.448(5) . ?
N5 C47 1.320(5) . ?
N5 C48 1.451(6) . ?
N5 C49 1.463(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.375(4) . ?
C2 C7 1.417(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(4) . ?
C6 C7 1.406(5) . ?
C6 C8 1.447(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 C14 1.408(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(5) . ?
C11 C12 1.402(5) . ?
C11 C15 1.480(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(5) . ?
C14 O3 1.343(4) 3_667 ?
C15 C16 1.399(6) . ?
C15 C20 1.376(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.372(5) . ?
C22 C27 1.426(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.366(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(5) . ?
C26 C27 1.421(5) . ?
C26 C28 1.447(5) . ?
C27 O5 1.297(4) 3_667 ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 C34 1.401(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 C32 1.391(5) . ?
C31 C35 1.485(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C35 C36 1.392(5) . ?
C35 C40 1.392(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.368(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.372(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.484(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.508(10) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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 Dy1 Ni1 53.484(12) 3_667 . ?
O1 Dy1 Ni1 94.67(5) . . ?
O1 Dy1 Ni1 98.60(5) . 3_667 ?
O2 Dy1 Ni1 33.32(5) . . ?
O2 Dy1 Ni1 73.39(6) . 3_667 ?
O2 Dy1 O1 63.78(7) . . ?
O2 Dy1 O3 88.28(8) . . ?
O2 Dy1 O6 68.31(7) . 3_667 ?
O2 Dy1 O7 93.55(9) . . ?
O2 Dy1 O8 82.25(9) . . ?
O2 Dy1 N2 134.84(8) . 3_667 ?
O3 Dy1 Ni1 34.71(5) . 3_667 ?
O3 Dy1 Ni1 82.69(5) . . ?
O3 Dy1 O1 77.44(8) . . ?
O3 Dy1 O6 71.38(7) . 3_667 ?
O3 Dy1 O7 144.66(8) . . ?
O3 Dy1 O8 142.79(9) . . ?
O3 Dy1 N2 82.03(8) . 3_667 ?
O5 Dy1 Ni1 169.46(6) . . ?
O5 Dy1 Ni1 116.03(6) . 3_667 ?
O5 Dy1 O1 85.63(8) . . ?
O5 Dy1 O2 149.32(8) . . ?
O5 Dy1 O3 87.10(8) . . ?
O5 Dy1 O6 137.43(8) . 3_667 ?
O5 Dy1 O7 107.47(9) . . ?
O5 Dy1 O8 83.28(9) . . ?
O5 Dy1 N2 74.33(9) . 3_667 ?
O6 Dy1 Ni1 35.57(5) 3_667 . ?
O6 Dy1 Ni1 36.86(5) 3_667 3_667 ?
O6 Dy1 O1 122.65(7) 3_667 . ?
O6 Dy1 N2 66.77(8) 3_667 3_667 ?
O7 Dy1 Ni1 79.82(6) . . ?
O7 Dy1 Ni1 112.84(6) . 3_667 ?
O7 Dy1 O1 134.26(8) . . ?
O7 Dy1 O6 76.58(8) . 3_667 ?
O7 Dy1 O8 72.13(9) . . ?
O7 Dy1 N2 71.81(9) . 3_667 ?
O8 Dy1 Ni1 155.29(7) . 3_667 ?
O8 Dy1 Ni1 106.50(7) . . ?
O8 Dy1 O1 66.06(9) . . ?
O8 Dy1 O6 135.11(9) . 3_667 ?
O8 Dy1 N2 128.78(9) . 3_667 ?
N2 Dy1 Ni1 73.84(6) 3_667 3_667 ?
N2 Dy1 Ni1 101.53(6) 3_667 . ?
N2 Dy1 O1 151.93(8) 3_667 . ?
Dy1 Ni1 Dy1 126.517(12) 3_667 . ?
O2 Ni1 Dy1 38.65(6) . . ?
O2 Ni1 Dy1 134.84(7) . 3_667 ?
O2 Ni1 O3 170.12(8) . 3_667 ?
O2 Ni1 O6 80.74(8) . 3_667 ?
O2 Ni1 O6 91.83(9) . . ?
O2 Ni1 O9 96.59(9) . . ?
O3 Ni1 Dy1 40.61(6) 3_667 3_667 ?
O3 Ni1 Dy1 149.94(6) 3_667 . ?
O3 Ni1 O6 107.21(8) 3_667 3_667 ?
O3 Ni1 O6 83.48(9) 3_667 . ?
O3 Ni1 O9 89.15(9) 3_667 . ?
O6 Ni1 Dy1 42.81(6) 3_667 . ?
O6 Ni1 Dy1 92.87(6) . . ?
O6 Ni1 Dy1 93.86(6) 3_667 3_667 ?
O6 Ni1 Dy1 43.12(6) . 3_667 ?
O6 Ni1 O6 83.16(8) 3_667 . ?
O9 Ni1 Dy1 128.50(7) . 3_667 ?
O9 Ni1 Dy1 89.66(7) . . ?
O9 Ni1 O6 169.34(9) . . ?
O9 Ni1 O6 91.72(9) . 3_667 ?
N1 Ni1 Dy1 127.68(8) . . ?
N1 Ni1 Dy1 94.92(8) . 3_667 ?
N1 Ni1 O2 90.18(10) . . ?
N1 Ni1 O3 82.18(10) . 3_667 ?
N1 Ni1 O6 100.56(9) . . ?
N1 Ni1 O6 170.33(10) . 3_667 ?
N1 Ni1 O9 85.99(10) . . ?
O11 Cl1 O12 110.7(5) . . ?
O11 Cl1 O13 107.8(3) . . ?
O11 Cl1 O14 111.9(6) . . ?
O12 Cl1 O13 114.8(4) . . ?
O12 Cl1 O14 103.9(4) . . ?
O14 Cl1 O13 107.7(3) . . ?
C1 O1 Dy1 122.8(2) . . ?
C2 O1 Dy1 115.80(19) . . ?
C2 O1 C1 117.4(3) . . ?
Ni1 O2 Dy1 108.03(9) . . ?
C7 O2 Dy1 126.2(2) . . ?
C7 O2 Ni1 125.0(2) . . ?
Ni1 O3 Dy1 104.69(9) 3_667 . ?
C14 O3 Dy1 122.89(18) 3_667 . ?
C14 O3 Ni1 106.41(18) 3_667 3_667 ?
C22 O4 C21 116.1(3) . . ?
C27 O5 Dy1 140.8(2) 3_667 . ?
Ni1 O6 Dy1 100.02(8) . 3_667 ?
Ni1 O6 Dy1 101.62(8) 3_667 3_667 ?
Ni1 O6 Ni1 96.84(8) 3_667 . ?
C34 O6 Dy1 114.33(18) . 3_667 ?
C34 O6 Ni1 114.42(18) . . ?
C34 O6 Ni1 125.53(19) . 3_667 ?
C41 O7 Dy1 133.5(3) . . ?
C44 O8 Dy1 152.8(3) . . ?
C47 O9 Ni1 123.2(2) . . ?
C51 O10 C52 113.4(5) . . ?
C8 N1 Ni1 127.1(2) . . ?
C8 N1 C9 123.4(3) . . ?
C9 N1 Ni1 109.34(19) . . ?
C28 N2 Dy1 128.6(2) . 3_667 ?
C28 N2 C29 119.2(3) . . ?
C29 N2 Dy1 112.02(19) . 3_667 ?
C41 N3 C42 120.9(4) . . ?
C41 N3 C43 121.6(4) . . ?
C42 N3 C43 117.4(4) . . ?
C44 N4 C45 120.8(4) . . ?
C44 N4 C46 121.8(4) . . ?
C45 N4 C46 116.7(4) . . ?
C47 N5 C48 120.2(4) . . ?
C47 N5 C49 122.2(4) . . ?
C48 N5 C49 117.6(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.0(3) . . ?
O1 C2 C7 113.3(3) . . ?
C3 C2 C7 121.7(3) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C8 117.1(3) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C8 124.6(3) . . ?
O2 C7 C2 117.5(3) . . ?
O2 C7 C6 124.2(3) . . ?
C6 C7 C2 118.3(3) . . ?
N1 C8 C6 124.8(3) . . ?
N1 C8 H8 117.6 . . ?
C6 C8 H8 117.6 . . ?
C10 C9 N1 124.9(3) . . ?
C10 C9 C14 121.1(3) . . ?
C14 C9 N1 113.9(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C15 121.2(3) . . ?
C12 C11 C15 121.1(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
O3 C14 C9 120.3(3) 3_667 . ?
O3 C14 C13 122.1(3) 3_667 . ?
C13 C14 C9 117.6(3) . . ?
C16 C15 C11 120.6(4) . . ?
C20 C15 C11 121.5(4) . . ?
C20 C15 C16 118.0(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 121.6(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C27 113.9(3) . . ?
C23 C22 O4 124.4(3) . . ?
C23 C22 C27 121.6(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 C28 116.7(3) . . ?
C27 C26 C28 122.9(3) . . ?
O5 C27 C22 120.0(3) 3_667 . ?
O5 C27 C26 123.6(3) 3_667 . ?
C26 C27 C22 116.4(3) . . ?
N2 C28 C26 127.3(3) . . ?
N2 C28 H28 116.4 . . ?
C26 C28 H28 116.4 . . ?
C30 C29 N2 124.2(3) . . ?
C30 C29 C34 119.3(3) . . ?
C34 C29 N2 116.4(3) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C35 121.5(3) . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C35 120.4(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
O6 C34 C29 118.9(3) . . ?
O6 C34 C33 121.5(3) . . ?
C33 C34 C29 119.6(3) . . ?
C36 C35 C31 120.4(3) . . ?
C36 C35 C40 118.1(3) . . ?
C40 C35 C31 121.5(3) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(4) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.7 . . ?
O7 C41 N3 125.5(4) . . ?
O7 C41 H41 117.2 . . ?
N3 C41 H41 117.2 . . ?
N3 C42 H42A 109.5 . . ?
N3 C42 H42B 109.5 . . ?
N3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 N4 124.6(4) . . ?
O8 C44 H44 117.7 . . ?
N4 C44 H44 117.7 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 N5 123.2(4) . . ?
O9 C47 H47 118.4 . . ?
N5 C47 H47 118.4 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
O10 C51 C50 108.9(6) . . ?
O10 C51 H51A 109.9 . . ?
O10 C51 H51B 109.9 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O10 C52 H52A 109.8 . . ?
O10 C52 H52B 109.8 . . ?
O10 C52 C53 109.3(6) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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
Dy1 Ni1 O2 Dy1 -95.75(9) 3_667 . . . ?
Dy1 Ni1 O2 C7 170.7(3) . . . . ?
Dy1 Ni1 O2 C7 74.9(3) 3_667 . . . ?
Dy1 Ni1 O6 Dy1 144.90(6) . . . 3_667 ?
Dy1 Ni1 O6 Ni1 -103.13(9) 3_667 . . 3_667 ?
Dy1 Ni1 O6 Ni1 41.78(7) . . . 3_667 ?
Dy1 Ni1 O6 C34 122.7(2) 3_667 . . . ?
Dy1 Ni1 O6 C34 -92.43(19) . . . . ?
Dy1 Ni1 O9 C47 69.8(3) . . . . ?
Dy1 Ni1 O9 C47 -151.1(2) 3_667 . . . ?
Dy1 Ni1 N1 C8 21.4(3) . . . . ?
Dy1 Ni1 N1 C8 -123.8(3) 3_667 . . . ?
Dy1 Ni1 N1 C9 60.6(2) 3_667 . . . ?
Dy1 Ni1 N1 C9 -154.24(16) . . . . ?
Dy1 O1 C2 C3 165.0(3) . . . . ?
Dy1 O1 C2 C7 -16.8(3) . . . . ?
Dy1 O2 C7 C2 11.3(4) . . . . ?
Dy1 O2 C7 C6 -169.3(2) . . . . ?
Dy1 O6 C34 C29 29.4(3) 3_667 . . . ?
Dy1 O6 C34 C33 -152.1(2) 3_667 . . . ?
Dy1 O7 C41 N3 -156.5(3) . . . . ?
Dy1 O8 C44 N4 162.4(4) . . . . ?
Dy1 N2 C28 C26 -7.8(5) 3_667 . . . ?
Dy1 N2 C29 C30 154.7(3) 3_667 . . . ?
Dy1 N2 C29 C34 -22.2(3) 3_667 . . . ?
Ni1 Dy1 Ni1 Dy1 0.0 3_667 . . 3_667 ?
Ni1 Dy1 Ni1 O2 -118.61(11) 3_667 . . . ?
Ni1 Dy1 Ni1 O3 52.66(12) 3_667 . . 3_667 ?
Ni1 Dy1 Ni1 O6 47.47(9) 3_667 . . 3_667 ?
Ni1 Dy1 Ni1 O6 -29.27(5) 3_667 . . . ?
Ni1 Dy1 Ni1 O9 140.37(7) 3_667 . . . ?
Ni1 Dy1 Ni1 N1 -134.97(10) 3_667 . . . ?
Ni1 Dy1 O1 C1 -174.4(3) . . . . ?
Ni1 Dy1 O1 C1 -120.6(3) 3_667 . . . ?
Ni1 Dy1 O1 C2 82.5(2) 3_667 . . . ?
Ni1 Dy1 O1 C2 28.8(2) . . . . ?
Ni1 Dy1 O2 Ni1 47.41(8) 3_667 . . . ?
Ni1 Dy1 O2 C7 -170.5(3) . . . . ?
Ni1 Dy1 O2 C7 -123.1(2) 3_667 . . . ?
Ni1 Dy1 O3 Ni1 -29.73(7) . . . 3_667 ?
Ni1 Dy1 O3 C14 -121.2(3) 3_667 . . 3_667 ?
Ni1 Dy1 O3 C14 -150.9(2) . . . 3_667 ?
Ni1 Dy1 O5 C27 -44.0(3) 3_667 . . 3_667 ?
Ni1 Dy1 O5 C27 -49.4(6) . . . 3_667 ?
Ni1 Dy1 O7 C41 163.7(3) . . . . ?
Ni1 Dy1 O7 C41 120.7(3) 3_667 . . . ?
Ni1 Dy1 O8 C44 177.5(6) . . . . ?
Ni1 Dy1 O8 C44 -149.7(5) 3_667 . . . ?
Ni1 O2 C7 C2 -157.7(2) . . . . ?
Ni1 O2 C7 C6 21.7(4) . . . . ?
Ni1 O6 C34 C29 -85.1(3) . . . . ?
Ni1 O6 C34 C29 155.9(2) 3_667 . . . ?
Ni1 O6 C34 C33 93.3(3) . . . . ?
Ni1 O6 C34 C33 -25.7(4) 3_667 . . . ?
Ni1 O9 C47 N5 143.6(3) . . . . ?
Ni1 N1 C8 C6 1.0(5) . . . . ?
Ni1 N1 C9 C10 161.4(3) . . . . ?
Ni1 N1 C9 C14 -15.6(3) . . . . ?
O1 Dy1 Ni1 Dy1 97.25(6) . . . 3_667 ?
O1 Dy1 Ni1 O2 -21.36(12) . . . . ?
O1 Dy1 Ni1 O3 149.91(14) . . . 3_667 ?
O1 Dy1 Ni1 O6 144.71(10) . . . 3_667 ?
O1 Dy1 Ni1 O6 67.98(8) . . . . ?
O1 Dy1 Ni1 O9 -122.39(9) . . . . ?
O1 Dy1 Ni1 N1 -37.72(11) . . . . ?
O1 Dy1 O2 Ni1 156.13(13) . . . . ?
O1 Dy1 O2 C7 -14.4(2) . . . . ?
O1 Dy1 O3 Ni1 -126.20(10) . . . 3_667 ?
O1 Dy1 O3 C14 112.7(2) . . . 3_667 ?
O1 Dy1 O5 C27 -141.4(3) . . . 3_667 ?
O1 Dy1 O7 C41 -109.7(3) . . . . ?
O1 Dy1 O8 C44 -94.7(6) . . . . ?
O1 C2 C3 C4 176.3(3) . . . . ?
O1 C2 C7 O2 5.5(4) . . . . ?
O1 C2 C7 C6 -174.0(3) . . . . ?
O2 Dy1 Ni1 Dy1 118.61(11) . . . 3_667 ?
O2 Dy1 Ni1 O3 171.27(16) . . . 3_667 ?
O2 Dy1 Ni1 O6 166.08(14) . . . 3_667 ?
O2 Dy1 Ni1 O6 89.34(12) . . . . ?
O2 Dy1 Ni1 O9 -101.02(12) . . . . ?
O2 Dy1 Ni1 N1 -16.36(14) . . . . ?
O2 Dy1 O1 C1 172.8(3) . . . . ?
O2 Dy1 O1 C2 15.9(2) . . . . ?
O2 Dy1 O3 Ni1 -62.70(9) . . . 3_667 ?
O2 Dy1 O3 C14 176.2(2) . . . 3_667 ?
O2 Dy1 O5 C27 -145.5(3) . . . 3_667 ?
O2 Dy1 O7 C41 -165.8(3) . . . . ?
O2 Dy1 O8 C44 -159.4(6) . . . . ?
O2 Ni1 O6 Dy1 -176.43(8) . . . 3_667 ?
O2 Ni1 O6 Ni1 80.45(9) . . . 3_667 ?
O2 Ni1 O6 C34 -53.8(2) . . . . ?
O2 Ni1 O9 C47 31.7(3) . . . . ?
O2 Ni1 N1 C8 11.3(3) . . . . ?
O2 Ni1 N1 C9 -164.4(2) . . . . ?
O3 Dy1 Ni1 Dy1 20.57(5) . . . 3_667 ?
O3 Dy1 Ni1 O2 -98.04(12) . . . . ?
O3 Dy1 Ni1 O3 73.23(15) . . . 3_667 ?
O3 Dy1 Ni1 O6 -8.70(7) . . . . ?
O3 Dy1 Ni1 O6 68.03(10) . . . 3_667 ?
O3 Dy1 Ni1 O9 160.93(8) . . . . ?
O3 Dy1 Ni1 N1 -114.40(11) . . . . ?
O3 Dy1 O1 C1 -92.9(3) . . . . ?
O3 Dy1 O1 C2 110.2(2) . . . . ?
O3 Dy1 O2 Ni1 79.29(10) . . . . ?
O3 Dy1 O2 C7 -91.2(2) . . . . ?
O3 Dy1 O5 C27 -63.8(3) . . . 3_667 ?
O3 Dy1 O7 C41 102.2(3) . . . . ?
O3 Dy1 O8 C44 -82.6(6) . . . . ?
O3 Ni1 O2 Dy1 -153.7(5) 3_667 . . . ?
O3 Ni1 O2 C7 17.0(7) 3_667 . . . ?
O3 Ni1 O6 Dy1 -5.15(8) 3_667 . . 3_667 ?
O3 Ni1 O6 Ni1 -108.28(9) 3_667 . . 3_667 ?
O3 Ni1 O6 C34 117.5(2) 3_667 . . . ?
O3 Ni1 O9 C47 -140.3(3) 3_667 . . . ?
O3 Ni1 N1 C8 -162.4(3) 3_667 . . . ?
O3 Ni1 N1 C9 21.9(2) 3_667 . . . ?
O4 C22 C23 C24 177.6(4) . . . . ?
O4 C22 C27 O5 2.6(5) . . . 3_667 ?
O4 C22 C27 C26 -177.1(3) . . . . ?
O5 Dy1 Ni1 Dy1 6.0(3) . . . 3_667 ?
O5 Dy1 Ni1 O2 -112.6(3) . . . . ?
O5 Dy1 Ni1 O3 58.7(3) . . . 3_667 ?
O5 Dy1 Ni1 O6 -23.2(3) . . . . ?
O5 Dy1 Ni1 O6 53.5(3) . . . 3_667 ?
O5 Dy1 Ni1 O9 146.4(3) . . . . ?
O5 Dy1 Ni1 N1 -128.9(3) . . . . ?
O5 Dy1 O1 C1 -4.9(3) . . . . ?
O5 Dy1 O1 C2 -161.8(2) . . . . ?
O5 Dy1 O2 Ni1 160.66(12) . . . . ?
O5 Dy1 O2 C7 -9.8(3) . . . . ?
O5 Dy1 O3 Ni1 147.64(10) . . . 3_667 ?
O5 Dy1 O3 C14 26.5(2) . . . 3_667 ?
O5 Dy1 O7 C41 -8.4(3) . . . . ?
O5 Dy1 O8 C44 -6.5(6) . . . . ?
O6 Dy1 Ni1 Dy1 -47.47(9) 3_667 . . 3_667 ?
O6 Dy1 Ni1 O2 -166.08(14) 3_667 . . . ?
O6 Dy1 Ni1 O3 5.20(15) 3_667 . . 3_667 ?
O6 Dy1 Ni1 O6 -76.74(11) 3_667 . . . ?
O6 Dy1 Ni1 O9 92.90(11) 3_667 . . . ?
O6 Dy1 Ni1 N1 177.56(13) 3_667 . . . ?
O6 Dy1 O1 C1 -150.8(3) 3_667 . . . ?
O6 Dy1 O1 C2 52.3(2) 3_667 . . . ?
O6 Dy1 O2 Ni1 8.66(8) 3_667 . . . ?
O6 Dy1 O2 C7 -161.8(3) 3_667 . . . ?
O6 Dy1 O3 Ni1 4.97(7) 3_667 . . 3_667 ?
O6 Dy1 O3 C14 -116.2(2) 3_667 . . 3_667 ?
O6 Dy1 O5 C27 -5.7(4) 3_667 . . 3_667 ?
O6 Dy1 O7 C41 127.5(3) 3_667 . . . ?
O6 Dy1 O8 C44 152.3(6) 3_667 . . . ?
O6 Ni1 O2 Dy1 -92.31(10) . . . . ?
O6 Ni1 O2 Dy1 -9.54(9) 3_667 . . . ?
O6 Ni1 O2 C7 161.1(3) 3_667 . . . ?
O6 Ni1 O2 C7 78.3(2) . . . . ?
O6 Ni1 O6 Dy1 103.13(9) 3_667 . . 3_667 ?
O6 Ni1 O6 Ni1 0.000(1) 3_667 . . 3_667 ?
O6 Ni1 O6 C34 -134.2(2) 3_667 . . . ?
O6 Ni1 O9 C47 112.5(3) 3_667 . . . ?
O6 Ni1 O9 C47 173.6(4) . . . . ?
O6 Ni1 N1 C8 -80.6(3) . . . . ?
O6 Ni1 N1 C8 31.3(8) 3_667 . . . ?
O6 Ni1 N1 C9 103.7(2) . . . . ?
O6 Ni1 N1 C9 -144.3(5) 3_667 . . . ?
O7 Dy1 Ni1 Dy1 -128.59(6) . . . 3_667 ?
O7 Dy1 Ni1 O2 112.80(12) . . . . ?
O7 Dy1 Ni1 O3 -75.93(14) . . . 3_667 ?
O7 Dy1 Ni1 O6 -81.12(11) . . . 3_667 ?
O7 Dy1 Ni1 O6 -157.86(8) . . . . ?
O7 Dy1 Ni1 O9 11.78(9) . . . . ?
O7 Dy1 Ni1 N1 96.44(11) . . . . ?
O7 Dy1 O1 C1 105.3(3) . . . . ?
O7 Dy1 O1 C2 -51.5(2) . . . . ?
O7 Dy1 O2 Ni1 -65.38(11) . . . . ?
O7 Dy1 O2 C7 124.1(2) . . . . ?
O7 Dy1 O3 Ni1 31.01(18) . . . 3_667 ?
O7 Dy1 O3 C14 -90.1(3) . . . 3_667 ?
O7 Dy1 O5 C27 83.4(3) . . . 3_667 ?
O7 Dy1 O8 C44 104.3(6) . . . . ?
O8 Dy1 Ni1 Dy1 163.65(7) . . . 3_667 ?
O8 Dy1 Ni1 O2 45.04(13) . . . . ?
O8 Dy1 Ni1 O3 -143.69(14) . . . 3_667 ?
O8 Dy1 Ni1 O6 134.37(9) . . . . ?
O8 Dy1 Ni1 O6 -148.89(11) . . . 3_667 ?
O8 Dy1 Ni1 O9 -55.99(10) . . . . ?
O8 Dy1 Ni1 N1 28.68(12) . . . . ?
O8 Dy1 O1 C1 79.7(3) . . . . ?
O8 Dy1 O1 C2 -77.2(2) . . . . ?
O8 Dy1 O2 Ni1 -136.79(12) . . . . ?
O8 Dy1 O2 C7 52.7(2) . . . . ?
O8 Dy1 O3 Ni1 -137.46(13) . . . 3_667 ?
O8 Dy1 O3 C14 101.4(3) . . . 3_667 ?
O8 Dy1 O5 C27 152.2(3) . . . 3_667 ?
O8 Dy1 O7 C41 -85.1(3) . . . . ?
O9 Ni1 O2 Dy1 81.14(10) . . . . ?
O9 Ni1 O2 C7 -108.2(2) . . . . ?
O9 Ni1 O6 Dy1 41.4(5) . . . 3_667 ?
O9 Ni1 O6 Ni1 -61.7(5) . . . 3_667 ?
O9 Ni1 O6 C34 164.1(4) . . . . ?
O9 Ni1 N1 C8 107.9(3) . . . . ?
O9 Ni1 N1 C9 -67.8(2) . . . . ?
N1 Ni1 O2 Dy1 167.12(11) . . . . ?
N1 Ni1 O2 C7 -22.2(3) . . . . ?
N1 Ni1 O6 Dy1 -85.90(10) . . . 3_667 ?
N1 Ni1 O6 Ni1 170.97(10) . . . 3_667 ?
N1 Ni1 O6 C34 36.8(2) . . . . ?
N1 Ni1 O9 C47 -58.0(3) . . . . ?
N1 C9 C10 C11 -176.7(3) . . . . ?
N1 C9 C14 O3 -6.2(4) . . . 3_667 ?
N1 C9 C14 C13 174.5(3) . . . . ?
N2 Dy1 Ni1 Dy1 -59.71(6) 3_667 . . 3_667 ?
N2 Dy1 Ni1 O2 -178.32(12) 3_667 . . . ?
N2 Dy1 Ni1 O3 -7.05(14) 3_667 . . 3_667 ?
N2 Dy1 Ni1 O6 -12.24(11) 3_667 . . 3_667 ?
N2 Dy1 Ni1 O6 -88.98(8) 3_667 . . . ?
N2 Dy1 Ni1 O9 80.66(9) 3_667 . . . ?
N2 Dy1 Ni1 N1 165.32(12) 3_667 . . . ?
N2 Dy1 O1 C1 -48.9(3) 3_667 . . . ?
N2 Dy1 O1 C2 154.2(2) 3_667 . . . ?
N2 Dy1 O2 Ni1 2.32(17) 3_667 . . . ?
N2 Dy1 O2 C7 -168.2(2) 3_667 . . . ?
N2 Dy1 O3 Ni1 73.07(10) 3_667 . . 3_667 ?
N2 Dy1 O3 C14 -48.1(2) 3_667 . . 3_667 ?
N2 Dy1 O5 C27 18.7(3) 3_667 . . 3_667 ?
N2 Dy1 O7 C41 57.9(3) 3_667 . . . ?
N2 Dy1 O8 C44 57.2(6) 3_667 . . . ?
N2 C29 C30 C31 -179.1(3) . . . . ?
N2 C29 C34 O6 -4.0(4) . . . . ?
N2 C29 C34 C33 177.5(3) . . . . ?
C1 O1 C2 C3 6.9(5) . . . . ?
C1 O1 C2 C7 -174.9(3) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C2 C7 O2 -176.2(3) . . . . ?
C3 C2 C7 C6 4.3(5) . . . . ?
C3 C4 C5 C6 2.3(6) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
C4 C5 C6 C8 -179.5(4) . . . . ?
C5 C6 C7 O2 177.1(3) . . . . ?
C5 C6 C7 C2 -3.5(5) . . . . ?
C5 C6 C8 N1 170.5(3) . . . . ?
C7 C2 C3 C4 -1.8(5) . . . . ?
C7 C6 C8 N1 -9.3(6) . . . . ?
C8 N1 C9 C10 -14.5(5) . . . . ?
C8 N1 C9 C14 168.6(3) . . . . ?
C8 C6 C7 O2 -3.2(5) . . . . ?
C8 C6 C7 C2 176.2(3) . . . . ?
C9 N1 C8 C6 176.1(3) . . . . ?
C9 C10 C11 C12 2.5(5) . . . . ?
C9 C10 C11 C15 -175.6(3) . . . . ?
C10 C9 C14 O3 176.7(3) . . . 3_667 ?
C10 C9 C14 C13 -2.6(5) . . . . ?
C10 C11 C12 C13 -2.5(5) . . . . ?
C10 C11 C15 C16 37.7(6) . . . . ?
C10 C11 C15 C20 -143.1(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C15 C16 C17 177.9(5) . . . . ?
C11 C15 C20 C19 -178.3(5) . . . . ?
C12 C11 C15 C16 -140.3(4) . . . . ?
C12 C11 C15 C20 38.9(6) . . . . ?
C12 C13 C14 O3 -176.7(3) . . . 3_667 ?
C12 C13 C14 C9 2.6(5) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C15 C11 C12 C13 175.5(3) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C15 C20 C19 1.0(7) . . . . ?
C16 C17 C18 C19 1.0(10) . . . . ?
C17 C18 C19 C20 -1.4(10) . . . . ?
C18 C19 C20 C15 0.4(9) . . . . ?
C20 C15 C16 C17 -1.3(7) . . . . ?
C21 O4 C22 C23 -5.7(6) . . . . ?
C21 O4 C22 C27 172.6(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C22 C27 O5 -179.0(3) . . . 3_667 ?
C23 C22 C27 C26 1.3(5) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C24 C25 C26 C28 -178.4(4) . . . . ?
C25 C26 C27 O5 179.3(3) . . . 3_667 ?
C25 C26 C27 C22 -1.0(5) . . . . ?
C25 C26 C28 N2 177.9(4) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
C27 C26 C28 N2 -0.5(6) . . . . ?
C28 N2 C29 C30 -28.8(5) . . . . ?
C28 N2 C29 C34 154.2(3) . . . . ?
C28 C26 C27 O5 -2.3(5) . . . 3_667 ?
C28 C26 C27 C22 177.4(3) . . . . ?
C29 N2 C28 C26 176.4(3) . . . . ?
C29 C30 C31 C32 2.2(5) . . . . ?
C29 C30 C31 C35 -179.1(3) . . . . ?
C30 C29 C34 O6 178.9(3) . . . . ?
C30 C29 C34 C33 0.4(5) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C30 C31 C35 C36 139.4(4) . . . . ?
C30 C31 C35 C40 -39.5(5) . . . . ?
C31 C32 C33 C34 -1.6(5) . . . . ?
C31 C35 C36 C37 -179.1(4) . . . . ?
C31 C35 C40 C39 179.8(4) . . . . ?
C32 C31 C35 C36 -41.9(5) . . . . ?
C32 C31 C35 C40 139.2(4) . . . . ?
C32 C33 C34 O6 -177.0(3) . . . . ?
C32 C33 C34 C29 1.5(5) . . . . ?
C34 C29 C30 C31 -2.3(5) . . . . ?
C35 C31 C32 C33 -179.0(3) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C35 C40 C39 0.9(6) . . . . ?
C36 C37 C38 C39 0.7(8) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
C38 C39 C40 C35 -0.8(7) . . . . ?
C40 C35 C36 C37 -0.2(6) . . . . ?
C42 N3 C41 O7 -0.3(7) . . . . ?
C43 N3 C41 O7 -177.3(4) . . . . ?
C45 N4 C44 O8 3.0(7) . . . . ?
C46 N4 C44 O8 173.0(4) . . . . ?
C48 N5 C47 O9 -2.1(6) . . . . ?
C49 N5 C47 O9 176.6(4) . . . . ?
C51 O10 C52 C53 -173.8(6) . . . . ?
C52 O10 C51 C50 178.9(6) . . . . ?
####################################################################### 
# 
# 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_17_CCDC_1406233
_database_code_depnum_ccdc_archive 'CCDC 1406233'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H58 Dy2 N4 Ni2 O18'
_chemical_formula_sum            'C62 H58 Dy2 N4 Ni2 O18'
_chemical_formula_weight         1589.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ni2 Dy2 C80 H80 O20 N10'
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'
Dy Dy -9.8046 9.8477 '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'
Ni Ni -3.0029 0.5091 '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'

_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                   10.4776(4)
_cell_length_b                   21.3408(8)
_cell_length_c                   14.3681(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.977(4)
_cell_angle_gamma                90
_cell_volume                     3072.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2917
_cell_measurement_temperature    173
_cell_measurement_theta_max      70.2570
_cell_measurement_theta_min      4.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.441
_diffrn_reflns_theta_min         4.875
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -105.00   -8.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.2297  -77.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -36.00   69.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       36.2297  -19.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   66.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -30.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   65.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -45.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   68.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -30.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   69.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   48.00  123.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -61.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   82.00  177.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000   30.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00  115.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -61.0000   90.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00  147.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      106.0000  -15.0000  -90.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1236690000
_diffrn_orient_matrix_UB_12      0.0392048000
_diffrn_orient_matrix_UB_13      -0.0520880000
_diffrn_orient_matrix_UB_21      -0.0135810000
_diffrn_orient_matrix_UB_22      0.0210525000
_diffrn_orient_matrix_UB_23      0.0992092000
_diffrn_orient_matrix_UB_31      0.0901923000
_diffrn_orient_matrix_UB_32      0.0569080000
_diffrn_orient_matrix_UB_33      -0.0008444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4122
_reflns_number_total             5641
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         3.244
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0666
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O9-H9
 0.87 with sigma of 0.01
 C31-H9
 1.905692 with sigma of 0.02
 Dy1-H9
 3.001359 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(O9) = Uanis(C15) = Uanis(O4)
4.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C11(H11), C24(H24), C18(H18), C12(H12), C17(H17), C13(H13), C3(H3),
 C25(H25), C22(H22), C4(H4), C27(H27), C19(H19), C5(H5), C10(H10), C8(H8)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C31(H31A,H31B,H31C), C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_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
Dy1 Dy 0.47503(4) -0.03894(2) -0.29949(3) 0.02116(18) Uani 1 1 d D . . . .
Ni1 Ni 0.36712(12) 0.04091(6) -0.51380(8) 0.0184(3) Uani 1 1 d . . . . .
O6 O 0.4450(5) -0.0263(2) -0.5901(4) 0.0186(10) Uani 1 1 d . . . . .
O4 O 0.4376(7) 0.1939(3) -0.9452(5) 0.0394(9) Uani 1 1 d . . . . .
N1 N 0.3027(7) -0.0043(3) -0.7768(4) 0.0237(14) Uani 1 1 d . . . . .
O8 O 0.3420(5) 0.1123(2) -0.4263(4) 0.0233(11) Uani 1 1 d . . . . .
C15 C 0.4358(10) 0.2442(4) -1.0098(7) 0.0394(9) Uani 1 1 d . . . . .
H15A H 0.3913 0.2308 -1.0767 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.5276 0.2569 -1.0044 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.3874 0.2797 -0.9930 0.059 Uiso 1 1 calc GR . . . .
O5 O 0.4436(6) 0.0958(3) -0.8337(4) 0.0270(12) Uani 1 1 d . . . . .
O9_a O 0.3005(7) -0.0363(3) -0.2123(5) 0.0394(9) Uani 1 1 d D . . A 1
H9_a H 0.290(7) -0.0719(9) -0.185(5) 0.059 Uiso 1 1 d DR . . B 1
C26 C 0.2614(8) -0.1739(4) -0.6425(6) 0.0275(18) Uani 1 1 d . . . . .
H26 H 0.2569 -0.2131 -0.6122 0.033 Uiso 1 1 calc R . . . .
O3 O 0.4009(5) 0.1013(2) -0.6188(4) 0.0213(11) Uani 1 1 d . . . . .
C11 C 0.0335(9) 0.1788(4) -0.7684(7) 0.035(2) Uani 1 1 d . . . . .
H11 H -0.0503 0.1966 -0.8025 0.042 Uiso 1 1 calc R . . . .
C24 C 0.1893(9) -0.1067(4) -0.7811(6) 0.031(2) Uani 1 1 d . . . . .
H24 H 0.1337 -0.0990 -0.8453 0.037 Uiso 1 1 calc R . . . .
O2 O 0.3099(5) -0.0290(2) -0.4394(4) 0.0227(11) Uani 1 1 d . . . . .
O7 O 0.4164(6) 0.0632(3) -0.2825(4) 0.0284(13) Uani 1 1 d . . . . .
C18 C 0.0829(11) 0.1511(5) -1.0192(8) 0.051(3) Uani 1 1 d . . . . .
H18 H -0.0003 0.1650 -1.0608 0.061 Uiso 1 1 calc R . . . .
C12 C 0.1516(9) 0.2076(4) -0.7715(6) 0.0311(19) Uani 1 1 d . . . . .
H12 H 0.1485 0.2445 -0.8091 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3169(9) 0.1637(4) -0.9546(6) 0.0307(19) Uani 1 1 d . . . . .
O1 O 0.3196(6) -0.1329(3) -0.3478(4) 0.0291(13) Uani 1 1 d . . . . .
C20 C 0.2090(9) 0.0762(4) -0.9014(6) 0.0308(19) Uani 1 1 d . . . . .
C31 C 0.2525(10) 0.0118(4) -0.1618(7) 0.0394(9) Uani 1 1 d D . . . .
H31A_a H 0.3284 0.0348 -0.1195 0.059 Uiso 1 1 calc GR . . A .
H31B_a H 0.2008 -0.0072 -0.1222 0.059 Uiso 1 1 calc GR . . A .
H31C_a H 0.1956 0.0407 -0.2090 0.059 Uiso 1 1 calc GR . . A .
C1 C 0.3337(9) -0.1924(4) -0.3005(6) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.4233 -0.1958 -0.2545 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.3208 -0.2258 -0.3492 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.2669 -0.1965 -0.2654 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.1988(11) 0.1843(4) -1.0146(7) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.1954 0.2208 -1.0530 0.052 Uiso 1 1 calc R . . . .
C30 C 0.3919(11) 0.1738(4) -0.2837(7) 0.043(2) Uani 1 1 d . . . . .
H30A H 0.4851 0.1817 -0.2468 0.064 Uiso 1 1 calc GR . . . .
H30B H 0.3368 0.1729 -0.2391 0.064 Uiso 1 1 calc GR . . . .
H30C H 0.3604 0.2071 -0.3319 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.2738(9) 0.1824(4) -0.7196(6) 0.0270(17) Uani 1 1 d . . . . .
H13 H 0.3537 0.2029 -0.7208 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3277(8) 0.1098(4) -0.8939(5) 0.0254(17) Uani 1 1 d . . . . .
C3 C 0.0966(8) -0.1644(4) -0.4512(6) 0.0267(17) Uani 1 1 d . . . . .
H3 H 0.1002 -0.2037 -0.4194 0.032 Uiso 1 1 calc R . . . .
C25 C 0.1783(10) -0.1626(4) -0.7362(6) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.1150 -0.1932 -0.7687 0.044 Uiso 1 1 calc R . . . .
C9 C 0.1620(8) 0.0995(4) -0.6623(5) 0.0245(17) Uani 1 1 d . . . . .
C22 C 0.2043(9) 0.0216(4) -0.8435(6) 0.0276(18) Uani 1 1 d . . . . .
H22 H 0.1195 0.0021 -0.8553 0.033 Uiso 1 1 calc R . . . .
N2 N 0.1771(6) 0.0449(3) -0.6040(5) 0.0225(14) Uani 1 1 d . . . . .
C4 C -0.0161(9) -0.1474(4) -0.5282(7) 0.036(2) Uani 1 1 d . . . . .
H4 H -0.0908 -0.1747 -0.5476 0.044 Uiso 1 1 calc R . . . .
C27 C 0.3494(8) -0.1291(4) -0.5933(5) 0.0250(17) Uani 1 1 d . . . . .
H27 H 0.4038 -0.1371 -0.5288 0.030 Uiso 1 1 calc R . . . .
C7 C 0.2032(8) -0.0649(4) -0.4704(5) 0.0212(16) Uani 1 1 d . . . . .
C28 C 0.3595(8) -0.0723(3) -0.6369(5) 0.0198(15) Uani 1 1 d . . . . .
C19 C 0.0884(10) 0.0976(5) -0.9631(7) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.0086 0.0752 -0.9669 0.052 Uiso 1 1 calc R . . . .
C6 C 0.0918(8) -0.0496(4) -0.5491(6) 0.0263(17) Uani 1 1 d . . . . .
C5 C -0.0176(9) -0.0921(4) -0.5742(7) 0.0320(19) Uani 1 1 d . . . . .
H5 H -0.0948 -0.0811 -0.6253 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0391(8) 0.1241(4) -0.7153(6) 0.0276(18) Uani 1 1 d . . . . .
H10 H -0.0410 0.1034 -0.7151 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2811(8) -0.0610(4) -0.7335(5) 0.0247(17) Uani 1 1 d . . . . .
C8 C 0.0835(8) 0.0061(4) -0.6080(6) 0.0283(18) Uani 1 1 d . . . . .
H8 H -0.0001 0.0145 -0.6544 0.034 Uiso 1 1 calc R . . . .
C2 C 0.2032(8) -0.1222(4) -0.4229(6) 0.0262(17) Uani 1 1 d . . . . .
C14 C 0.2814(8) 0.1268(4) -0.6650(5) 0.0229(16) Uani 1 1 d . . . . .
C29 C 0.3819(7) 0.1114(4) -0.3351(6) 0.0228(16) 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 Ni1 3.4103(12) . ?
Dy1 O6 2.435(5) 3_654 ?
Dy1 N1 2.447(6) 3_654 ?
Dy1 O5 2.215(5) 3_654 ?
Dy1 O9_a 2.501(7) . ?
Dy1 O3 2.395(5) 3_654 ?
Dy1 O2 2.247(5) . ?
Dy1 O7 2.296(6) . ?
Dy1 O1 2.548(6) . ?
Ni1 O6 2.118(5) 3_654 ?
Ni1 O6 2.109(5) . ?
Ni1 O8 2.041(5) . ?
Ni1 O3 2.091(5) . ?
Ni1 O2 2.025(5) . ?
Ni1 N2 2.036(6) . ?
O6 Dy1 2.435(5) 3_654 ?
O6 Ni1 2.118(5) 3_654 ?
O6 C28 1.365(9) . ?
O4 C15 1.415(11) . ?
O4 C16 1.391(11) . ?
N1 Dy1 2.447(6) 3_654 ?
N1 C22 1.309(11) . ?
N1 C23 1.408(10) . ?
O8 C29 1.254(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O5 Dy1 2.215(5) 3_654 ?
O5 C21 1.304(10) . ?
O9_a H9_a 0.879(10) . ?
O9_a C31 1.430(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.395(11) . ?
C26 C27 1.373(11) . ?
O3 Dy1 2.395(5) 3_654 ?
O3 C14 1.348(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(13) . ?
C11 C10 1.386(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(12) . ?
C24 C23 1.400(11) . ?
O2 C7 1.321(9) . ?
O7 C29 1.266(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(15) . ?
C18 C19 1.389(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(12) . ?
C16 C17 1.358(13) . ?
C16 C21 1.427(11) . ?
O1 C1 1.428(10) . ?
O1 C2 1.391(9) . ?
C20 C21 1.412(12) . ?
C20 C22 1.442(12) . ?
C20 C19 1.391(12) . ?
C31 H31A_a 0.9800 . ?
C31 H31B_a 0.9800 . ?
C31 H31C_a 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C17 H17 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.510(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(12) . ?
C3 C2 1.400(11) . ?
C25 H25 0.9500 . ?
C9 N2 1.415(10) . ?
C9 C10 1.394(11) . ?
C9 C14 1.391(12) . ?
C22 H22 0.9500 . ?
N2 C8 1.272(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.350(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(11) . ?
C7 C6 1.406(11) . ?
C7 C2 1.400(11) . ?
C28 C23 1.412(10) . ?
C19 H19 0.9500 . ?
C6 C5 1.424(12) . ?
C6 C8 1.446(12) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?

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
O6 Dy1 Ni1 38.07(12) 3_654 . ?
O6 Dy1 N1 67.20(19) 3_654 3_654 ?
O6 Dy1 O9_a 138.96(19) 3_654 . ?
O6 Dy1 O1 125.90(17) 3_654 . ?
N1 Dy1 Ni1 103.71(15) 3_654 . ?
N1 Dy1 O9_a 120.4(2) 3_654 . ?
N1 Dy1 O1 150.2(2) 3_654 . ?
O5 Dy1 Ni1 174.91(16) 3_654 . ?
O5 Dy1 O6 139.19(19) 3_654 3_654 ?
O5 Dy1 N1 75.2(2) 3_654 3_654 ?
O5 Dy1 O9_a 74.5(2) 3_654 . ?
O5 Dy1 O3 89.5(2) 3_654 3_654 ?
O5 Dy1 O2 145.69(19) 3_654 . ?
O5 Dy1 O7 118.4(2) 3_654 . ?
O5 Dy1 O1 81.87(19) 3_654 . ?
O9_a Dy1 Ni1 110.07(15) . . ?
O9_a Dy1 O1 69.6(2) . . ?
O3 Dy1 Ni1 85.37(12) 3_654 . ?
O3 Dy1 O6 70.08(18) 3_654 3_654 ?
O3 Dy1 N1 81.2(2) 3_654 3_654 ?
O3 Dy1 O9_a 147.1(2) 3_654 . ?
O3 Dy1 O1 79.88(19) 3_654 . ?
O2 Dy1 Ni1 34.85(14) . . ?
O2 Dy1 O6 71.63(18) . 3_654 ?
O2 Dy1 N1 138.5(2) . 3_654 ?
O2 Dy1 O9_a 87.8(2) . . ?
O2 Dy1 O3 90.02(19) . 3_654 ?
O2 Dy1 O7 81.1(2) . . ?
O2 Dy1 O1 64.31(18) . . ?
O7 Dy1 Ni1 65.99(14) . . ?
O7 Dy1 O6 71.33(19) . 3_654 ?
O7 Dy1 N1 81.0(2) . 3_654 ?
O7 Dy1 O9_a 70.6(2) . . ?
O7 Dy1 O3 141.26(19) . 3_654 ?
O7 Dy1 O1 127.3(2) . . ?
O1 Dy1 Ni1 97.47(13) . . ?
O6 Ni1 Dy1 45.17(14) 3_654 . ?
O6 Ni1 Dy1 93.04(14) . . ?
O6 Ni1 O6 81.1(2) . 3_654 ?
O8 Ni1 Dy1 83.41(15) . . ?
O8 Ni1 O6 86.3(2) . 3_654 ?
O8 Ni1 O6 165.3(2) . . ?
O8 Ni1 O3 93.6(2) . . ?
O3 Ni1 Dy1 151.39(15) . . ?
O3 Ni1 O6 106.3(2) . 3_654 ?
O3 Ni1 O6 82.6(2) . . ?
O2 Ni1 Dy1 39.34(14) . . ?
O2 Ni1 O6 82.9(2) . 3_654 ?
O2 Ni1 O6 89.6(2) . . ?
O2 Ni1 O8 96.5(2) . . ?
O2 Ni1 O3 166.7(2) . . ?
O2 Ni1 N2 89.0(2) . . ?
N2 Ni1 Dy1 126.9(2) . . ?
N2 Ni1 O6 98.8(2) . . ?
N2 Ni1 O6 171.9(2) . 3_654 ?
N2 Ni1 O8 94.7(2) . . ?
N2 Ni1 O3 81.6(2) . . ?
Ni1 O6 Dy1 96.8(2) 3_654 3_654 ?
Ni1 O6 Dy1 102.0(2) . 3_654 ?
Ni1 O6 Ni1 98.9(2) . 3_654 ?
C28 O6 Dy1 113.0(4) . 3_654 ?
C28 O6 Ni1 125.6(4) . 3_654 ?
C28 O6 Ni1 116.5(5) . . ?
C16 O4 C15 116.8(7) . . ?
C22 N1 Dy1 127.8(6) . 3_654 ?
C22 N1 C23 119.5(7) . . ?
C23 N1 Dy1 112.4(5) . 3_654 ?
C29 O8 Ni1 124.7(5) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 O5 Dy1 138.4(5) . 3_654 ?
Dy1 O9_a H9_a 114.5(17) . . ?
C31 O9_a Dy1 133.4(6) . . ?
C31 O9_a H9_a 106.4(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(8) . . ?
Ni1 O3 Dy1 104.0(2) . 3_654 ?
C14 O3 Dy1 122.7(4) . 3_654 ?
C14 O3 Ni1 106.0(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(8) . . ?
C25 C24 H24 119.5 . . ?
C25 C24 C23 120.9(7) . . ?
C23 C24 H24 119.5 . . ?
Ni1 O2 Dy1 105.8(2) . . ?
C7 O2 Dy1 127.0(5) . . ?
C7 O2 Ni1 126.9(5) . . ?
C29 O7 Dy1 138.4(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.3(9) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
O4 C16 C21 114.0(7) . . ?
C17 C16 O4 123.0(8) . . ?
C17 C16 C21 122.9(9) . . ?
C1 O1 Dy1 126.9(5) . . ?
C2 O1 Dy1 115.3(5) . . ?
C2 O1 C1 117.4(6) . . ?
C21 C20 C22 123.0(8) . . ?
C19 C20 C21 119.9(8) . . ?
C19 C20 C22 117.0(9) . . ?
O9_a C31 H31A_a 109.5 . . ?
O9_a C31 H31B_a 109.5 . . ?
O9_a C31 H31C_a 109.5 . . ?
H31A_a C31 H31B_a 109.5 . . ?
H31A_a C31 H31C_a 109.5 . . ?
H31B_a C31 H31C_a 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.1(9) . . ?
C16 C17 H17 120.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(8) . . ?
C14 C13 H13 119.4 . . ?
O5 C21 C16 118.9(7) . . ?
O5 C21 C20 124.3(7) . . ?
C20 C21 C16 116.8(7) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(8) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(8) . . ?
C24 C25 H25 120.4 . . ?
C10 C9 N2 124.0(8) . . ?
C14 C9 N2 114.6(7) . . ?
C14 C9 C10 121.4(8) . . ?
N1 C22 C20 127.8(8) . . ?
N1 C22 H22 116.1 . . ?
C20 C22 H22 116.1 . . ?
C9 N2 Ni1 109.3(5) . . ?
C8 N2 Ni1 126.8(6) . . ?
C8 N2 C9 123.9(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 H4 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
O2 C7 C6 123.9(7) . . ?
O2 C7 C2 117.5(7) . . ?
C2 C7 C6 118.5(7) . . ?
O6 C28 C27 122.2(6) . . ?
O6 C28 C23 118.1(7) . . ?
C27 C28 C23 119.7(7) . . ?
C18 C19 C20 120.9(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C7 C6 C5 118.2(8) . . ?
C7 C6 C8 123.8(7) . . ?
C5 C6 C8 118.0(7) . . ?
C4 C5 C6 122.7(8) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N1 C23 C28 117.2(7) . . ?
C24 C23 N1 124.0(7) . . ?
C24 C23 C28 118.8(7) . . ?
N2 C8 C6 126.5(7) . . ?
N2 C8 H8 116.8 . . ?
C6 C8 H8 116.8 . . ?
O1 C2 C3 124.3(7) . . ?
O1 C2 C7 113.4(7) . . ?
C3 C2 C7 122.3(7) . . ?
O3 C14 C13 120.5(7) . . ?
O3 C14 C9 122.0(7) . . ?
C9 C14 C13 117.5(7) . . ?
O8 C29 O7 125.8(7) . . ?
O8 C29 C30 116.9(7) . . ?
O7 C29 C30 117.3(7) . . ?

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
Dy1 O6 C28 C27 150.0(7) 3_654 . . . ?
Dy1 O6 C28 C23 -29.0(9) 3_654 . . . ?
Dy1 N1 C22 C20 12.5(13) 3_654 . . . ?
Dy1 N1 C23 C24 -155.4(8) 3_654 . . . ?
Dy1 N1 C23 C28 23.3(9) 3_654 . . . ?
Dy1 O5 C21 C16 161.0(6) 3_654 . . . ?
Dy1 O5 C21 C20 -16.8(13) 3_654 . . . ?
Dy1 O3 C14 C13 -79.8(8) 3_654 . . . ?
Dy1 O3 C14 C9 99.3(8) 3_654 . . . ?
Dy1 O2 C7 C6 167.6(6) . . . . ?
Dy1 O2 C7 C2 -14.0(10) . . . . ?
Dy1 O7 C29 O8 16.4(13) . . . . ?
Dy1 O7 C29 C30 -162.4(7) . . . . ?
Dy1 O1 C2 C3 -170.7(7) . . . . ?
Dy1 O1 C2 C7 10.8(9) . . . . ?
Ni1 O6 C28 C27 32.4(10) 3_654 . . . ?
Ni1 O6 C28 C27 -92.3(8) . . . . ?
Ni1 O6 C28 C23 -146.5(6) 3_654 . . . ?
Ni1 O6 C28 C23 88.7(8) . . . . ?
Ni1 O8 C29 O7 -16.6(11) . . . . ?
Ni1 O8 C29 C30 162.2(6) . . . . ?
Ni1 O3 C14 C13 161.3(6) . . . . ?
Ni1 O3 C14 C9 -19.6(8) . . . . ?
Ni1 O2 C7 C6 -18.8(11) . . . . ?
Ni1 O2 C7 C2 159.7(6) . . . . ?
Ni1 N2 C8 C6 0.1(13) . . . . ?
O6 C28 C23 N1 3.7(12) . . . . ?
O6 C28 C23 C24 -177.6(8) . . . . ?
O4 C16 C17 C18 -179.9(10) . . . . ?
O4 C16 C21 O5 3.3(12) . . . . ?
O4 C16 C21 C20 -178.8(7) . . . . ?
C15 O4 C16 C17 -7.0(13) . . . . ?
C15 O4 C16 C21 174.3(8) . . . . ?
C26 C27 C28 O6 179.4(8) . . . . ?
C26 C27 C28 C23 -1.6(13) . . . . ?
C11 C12 C13 C14 1.6(13) . . . . ?
O2 C7 C6 C5 -179.1(8) . . . . ?
O2 C7 C6 C8 2.7(14) . . . . ?
O2 C7 C2 O1 0.0(11) . . . . ?
O2 C7 C2 C3 -178.5(8) . . . . ?
C12 C11 C10 C9 2.5(13) . . . . ?
C12 C13 C14 O3 176.9(7) . . . . ?
C12 C13 C14 C9 -2.3(12) . . . . ?
C1 O1 C2 C3 3.7(12) . . . . ?
C1 O1 C2 C7 -174.8(7) . . . . ?
C17 C18 C19 C20 0.1(18) . . . . ?
C17 C16 C21 O5 -175.4(9) . . . . ?
C17 C16 C21 C20 2.5(13) . . . . ?
C21 C16 C17 C18 -1.2(16) . . . . ?
C21 C20 C22 N1 1.2(15) . . . . ?
C21 C20 C19 C18 1.2(16) . . . . ?
C3 C4 C5 C6 0.8(15) . . . . ?
C25 C26 C27 C28 -1.5(14) . . . . ?
C25 C24 C23 N1 176.4(9) . . . . ?
C25 C24 C23 C28 -2.2(14) . . . . ?
C9 N2 C8 C6 -178.6(8) . . . . ?
C22 N1 C23 C24 30.6(13) . . . . ?
C22 N1 C23 C28 -150.7(8) . . . . ?
C22 C20 C21 O5 -1.1(14) . . . . ?
C22 C20 C21 C16 -178.9(8) . . . . ?
C22 C20 C19 C18 177.9(10) . . . . ?
N2 C9 C10 C11 178.2(8) . . . . ?
N2 C9 C14 O3 2.6(11) . . . . ?
N2 C9 C14 C13 -178.2(7) . . . . ?
C4 C3 C2 O1 179.5(8) . . . . ?
C4 C3 C2 C7 -2.2(14) . . . . ?
C27 C26 C25 C24 2.7(15) . . . . ?
C27 C28 C23 N1 -175.3(8) . . . . ?
C27 C28 C23 C24 3.4(13) . . . . ?
C7 C6 C5 C4 -2.9(14) . . . . ?
C7 C6 C8 N2 7.4(15) . . . . ?
C19 C18 C17 C16 -0.1(17) . . . . ?
C19 C20 C21 O5 175.4(9) . . . . ?
C19 C20 C21 C16 -2.4(13) . . . . ?
C19 C20 C22 N1 -175.4(9) . . . . ?
C6 C7 C2 O1 178.5(7) . . . . ?
C6 C7 C2 C3 0.0(13) . . . . ?
C5 C6 C8 N2 -170.8(9) . . . . ?
C10 C11 C12 C13 -1.7(14) . . . . ?
C10 C9 N2 Ni1 -164.7(6) . . . . ?
C10 C9 N2 C8 14.1(12) . . . . ?
C10 C9 C14 O3 -176.0(7) . . . . ?
C10 C9 C14 C13 3.2(12) . . . . ?
C23 N1 C22 C20 -174.6(8) . . . . ?
C23 C24 C25 C26 -0.8(16) . . . . ?
C8 C6 C5 C4 175.4(9) . . . . ?
C2 C3 C4 C5 1.8(14) . . . . ?
C2 C7 C6 C5 2.4(12) . . . . ?
C2 C7 C6 C8 -175.7(8) . . . . ?
C14 C9 N2 Ni1 16.7(8) . . . . ?
C14 C9 N2 C8 -164.5(8) . . . . ?
C14 C9 C10 C11 -3.3(12) . . . . ?

_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_18_CCDC_1406234
_database_code_depnum_ccdc_archive 'CCDC 1406234'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H76 Co2 Dy2 N14 O34'
_chemical_formula_sum            'C88 H76 Co2 Dy2 N14 O34'
_chemical_formula_weight         2316.48
_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'
Co Co 0.3494 0.9721 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1490(9)
_cell_length_b                   13.6200(10)
_cell_length_c                   15.4701(11)
_cell_angle_alpha                68.869(5)
_cell_angle_beta                 65.650(4)
_cell_angle_gamma                63.614(4)
_cell_volume                     2207.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49522
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8620
_reflns_number_total             10202
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.512
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10202
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.082
_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)+(0.1432P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.1971
_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
 C17-C7
 1.3 with sigma of 0.02
 N3-C10
 1.53 with sigma of 0.02
 N3-C8
 1.53 with sigma of 0.02
3. Restrained planarity
 O8, N3, C6, C8, C10
 with sigma of 0.1
4. Rigid bond restraints
 C7, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C7 \\sim C17: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C17) = Uanis(C7)
Uanis(C2) = Uanis(C17) = Uanis(C7)
6. Rigid body (RIGU) restrains
 C7, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Riding coordinates:
 C8(H8A,H8B,H8C)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B)
7.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
7.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C15(H15), C17(H17), C20(H20), C23(H23), C24(H24), C25(H25),
 C39(H39), C44(H44), C45(H45), C47(H47), C52(H52), C65(H65), C69(H69), C71(H71),
  C75(H75), C78(H78)
7.e X=CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B)
7.f Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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_a Dy 0.54905(2) -0.04031(2) 0.30055(2) 0.02911(12) Uani 1 1 d . . . A 1
Co1 Co 0.36881(7) 0.08454(6) 0.49249(5) 0.02766(18) Uani 1 1 d . . . . .
O1 O 0.2414(4) 0.0565(4) 0.4718(3) 0.0336(9) Uani 1 1 d . . . . .
O2 O -0.1293(5) -0.1574(5) 0.7610(5) 0.0633(16) Uani 1 1 d . . . . .
O3 O 0.2943(3) 0.0699(3) 0.6405(3) 0.0297(8) Uani 1 1 d . . . . .
O4 O 0.2242(7) -0.3597(6) 0.4024(7) 0.085(2) Uani 1 1 d . . . . .
O5 O -0.0932(4) 0.1394(4) 0.9002(4) 0.0489(12) Uani 1 1 d . . . . .
O6 O 0.2139(5) -0.3647(4) 0.7782(4) 0.0533(13) Uani 1 1 d . . . . .
O7 O 0.0942(7) -0.4038(5) 0.5336(5) 0.0678(17) Uani 1 1 d . . . . .
O8 O 0.4692(4) 0.0262(5) 0.1730(4) 0.0458(11) Uani 1 1 d . . . . .
O9 O 0.6959(4) -0.1331(4) 0.1947(3) 0.0349(9) Uani 1 1 d . . . . .
O10 O 0.6122(4) 0.1282(3) 0.1874(3) 0.0337(9) Uani 1 1 d . . . . .
O14 O 0.8763(4) -0.1442(4) 0.0366(3) 0.0411(10) Uani 1 1 d . . . . .
O15 O 0.4851(3) -0.0819(3) 0.4766(3) 0.0283(8) Uani 1 1 d . . . . .
O19 O -0.0951(5) -0.0047(5) 0.7270(4) 0.0554(13) Uani 1 1 d . . . . .
O20 O 0.4506(4) 0.1251(3) 0.3503(3) 0.0298(8) Uani 1 1 d . . . . .
O24 O -0.1928(5) 0.3136(5) 0.8582(5) 0.070(2) Uani 1 1 d . . . . .
O27 O 0.1850(4) -0.1958(4) 0.7737(4) 0.0445(11) Uani 1 1 d . . . . .
O29 O 0.3514(4) -0.0523(4) 0.3624(3) 0.0342(9) Uani 1 1 d . . . . .
N1 N -0.1046(5) 0.2290(5) 0.8435(5) 0.0413(13) Uani 1 1 d . . . . .
N3 N 0.3631(7) 0.0974(13) 0.0697(7) 0.093(4) Uani 1 1 d D . . . .
N4 N 0.1485(6) -0.3421(5) 0.4794(5) 0.0510(15) Uani 1 1 d . . . . .
N6 N 0.5870(4) -0.2440(4) 0.3757(4) 0.0316(10) Uani 1 1 d . . . . .
N11 N 0.2378(5) -0.2790(4) 0.7396(4) 0.0361(11) Uani 1 1 d . . . . .
N14 N 0.2660(4) 0.2491(4) 0.4926(4) 0.0300(10) Uani 1 1 d . . . . .
N16 N -0.0768(5) -0.0917(6) 0.7101(5) 0.0472(14) Uani 1 1 d . . . . .
C1 C 0.3328(5) -0.2748(5) 0.6473(4) 0.0324(12) Uani 1 1 d . . . . .
C2 C 1.0417(8) -0.5605(9) 0.1373(10) 0.0776(17) Uani 1 1 d . . . . .
H2A H 1.0102 -0.6211 0.1811 0.093 Uiso 1 1 calc R . . . .
H2B H 1.0628 -0.5657 0.0695 0.093 Uiso 1 1 calc R . . . .
C3 C 0.1722(5) 0.2545(5) 0.5809(4) 0.0294(11) Uani 1 1 d . . . . .
C4 C 0.1984(6) -0.1775(5) 0.4521(5) 0.0352(12) Uani 1 1 d . . . . .
H4 H 0.2585 -0.1958 0.3937 0.042 Uiso 1 1 calc R . . . .
C5 C 0.9460(6) -0.4462(6) 0.1532(5) 0.0397(14) Uani 1 1 d . . . . .
C6 C 0.4234(10) 0.0984(14) 0.1227(9) 0.095(4) Uani 1 1 d . . . . .
H6 H 0.4270 0.1690 0.1160 0.114 Uiso 1 1 calc R . . . .
C7 C 1.2509(8) -0.5872(9) 0.1099(9) 0.0776(17) Uani 1 1 d D U . . .
H7A H 1.2766 -0.5885 0.0430 0.093 Uiso 1 1 calc R . . . .
H7B H 1.3058 -0.5953 0.1391 0.093 Uiso 1 1 calc R . . . .
C8 C 0.3443(9) 0.0013(10) 0.0717(7) 0.125(8) Uani 1 1 d D . . . .
H8A H 0.3881 -0.0561 0.1144 0.188 Uiso 1 1 d R . . . .
H8B H 0.3769 -0.0174 0.0092 0.188 Uiso 1 1 d R . . . .
H8C H 0.2623 0.0070 0.0985 0.188 Uiso 1 1 d R . . . .
C9 C 0.1902(5) 0.1555(5) 0.6540(4) 0.0315(12) Uani 1 1 d . . . . .
C10 C 0.3130(14) 0.2003(15) 0.0112(9) 0.120(6) Uani 1 1 d D . . . .
H10A H 0.2260 0.2261 0.0385 0.180 Uiso 1 1 calc R . . . .
H10B H 0.3356 0.1906 -0.0548 0.180 Uiso 1 1 calc R . . . .
H10C H 0.3423 0.2561 0.0091 0.180 Uiso 1 1 calc R . . . .
C12 C 0.4940(7) 0.5450(6) 0.1216(5) 0.0459(16) Uani 1 1 d . . . . .
H12A H 0.4172 0.5983 0.1105 0.055 Uiso 1 1 calc R . . . .
H12B H 0.5536 0.5337 0.0577 0.055 Uiso 1 1 calc R . . . .
C15 C 0.0356(6) -0.2158(6) 0.5931(5) 0.0432(15) Uani 1 1 d . . . . .
H15 H -0.0127 -0.2609 0.6306 0.052 Uiso 1 1 calc R . . . .
C17 C 1.1494(8) -0.5753(9) 0.1571(9) 0.0776(17) Uani 1 1 d D U . . .
H17 H 1.1342 -0.5753 0.2227 0.093 Uiso 1 1 calc R . . . .
C18 C -0.0067(5) 0.2398(5) 0.7524(5) 0.0353(13) Uani 1 1 d . . . . .
C20 C -0.0231(5) 0.3400(5) 0.6839(5) 0.0370(13) Uani 1 1 d . . . . .
H20 H -0.0941 0.4029 0.6962 0.044 Uiso 1 1 calc R . . . .
C21 C 0.1251(6) -0.2407(6) 0.5084(6) 0.0413(15) Uani 1 1 d . . . . .
C22 C 0.9757(7) -0.1503(7) -0.0510(5) 0.0489(17) Uani 1 1 d . . . . .
H22A H 0.9744 -0.1944 -0.0882 0.073 Uiso 1 1 calc GR . . . .
H22B H 1.0502 -0.1863 -0.0340 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.9701 -0.0744 -0.0902 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.0960(5) 0.1476(5) 0.7407(4) 0.0320(12) Uani 1 1 d . . . . .
H23 H 0.1034 0.0804 0.7897 0.038 Uiso 1 1 calc R . . . .
C24 C 0.3647(5) -0.1800(5) 0.6073(4) 0.0295(11) Uani 1 1 d . . . . .
H24 H 0.3270 -0.1205 0.6406 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5339(9) 0.5948(7) 0.1715(6) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.6127 0.5583 0.1760 0.072 Uiso 1 1 calc R . . . .
C26 C 0.4673(12) 0.6834(10) 0.2079(9) 0.084(3) Uani 1 1 d . . . . .
H26A H 0.3880 0.7220 0.2046 0.101 Uiso 1 1 calc R . . . .
H26B H 0.4978 0.7096 0.2378 0.101 Uiso 1 1 calc R . . . .
C29 C 0.7059(6) 0.1253(6) 0.0978(5) 0.0429(15) Uani 1 1 d . . . . .
H29A H 0.7454 0.0484 0.0876 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.7638 0.1507 0.0998 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.6730 0.1749 0.0444 0.064 Uiso 1 1 calc GR . . . .
C32 C 0.4802(6) 0.4338(5) 0.1834(5) 0.0389(14) Uani 1 1 d . . . . .
C33 C 0.8729(6) -0.2432(5) 0.0982(5) 0.0375(13) Uani 1 1 d . . . . .
C36 C 0.0188(6) -0.1237(6) 0.6212(5) 0.0395(14) Uani 1 1 d . . . . .
C37 C 0.4530(5) 0.2275(5) 0.2996(5) 0.0338(12) Uani 1 1 d . . . . .
C39 C 0.0900(5) -0.0590(5) 0.5690(5) 0.0343(12) Uani 1 1 d . . . . .
H39 H 0.0773 0.0038 0.5905 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7655(5) -0.3313(5) 0.2541(4) 0.0324(12) Uani 1 1 d . . . . .
C44 C 0.8521(6) -0.4370(5) 0.2377(5) 0.0390(14) Uani 1 1 d . . . . .
H44 H 0.8454 -0.5029 0.2858 0.047 Uiso 1 1 calc R . . . .
C45 C 0.9564(6) -0.3474(5) 0.0846(5) 0.0390(14) Uani 1 1 d . . . . .
H45 H 1.0227 -0.3523 0.0274 0.047 Uiso 1 1 calc R . . . .
C47 C 0.5550(6) 0.3334(5) 0.1522(5) 0.0362(13) Uani 1 1 d . . . . .
H47 H 0.6153 0.3345 0.0912 0.043 Uiso 1 1 calc R . . . .
C52 C 0.3924(6) 0.4292(5) 0.2722(5) 0.0393(14) Uani 1 1 d . . . . .
H52 H 0.3411 0.4972 0.2935 0.047 Uiso 1 1 calc R . . . .
C55 C 0.5416(5) 0.2324(5) 0.2096(4) 0.0339(12) Uani 1 1 d . . . . .
C57 C 0.1805(5) -0.0863(5) 0.4848(5) 0.0339(12) Uani 1 1 d . . . . .
C59 C 0.4503(5) -0.1724(4) 0.5200(4) 0.0278(11) Uani 1 1 d . . . . .
C61 C 0.7737(5) -0.2326(5) 0.1850(4) 0.0318(12) Uani 1 1 d . . . . .
C64 C 0.3757(5) 0.3282(5) 0.3323(4) 0.0323(12) Uani 1 1 d . . . . .
C65 C 0.0659(6) 0.3458(5) 0.5981(5) 0.0373(13) Uani 1 1 d . . . . .
H65 H 0.0554 0.4130 0.5492 0.045 Uiso 1 1 calc R . . . .
C68 C 0.5047(5) -0.2618(5) 0.4694(4) 0.0311(12) Uani 1 1 d . . . . .
C69 C 0.2817(6) 0.3349(5) 0.4259(5) 0.0349(13) Uani 1 1 d . . . . .
H69 H 0.2293 0.4072 0.4379 0.042 Uiso 1 1 calc R . . . .
C71 C 0.3846(6) -0.3638(5) 0.6016(5) 0.0384(14) Uani 1 1 d . . . . .
H71 H 0.3631 -0.4290 0.6314 0.046 Uiso 1 1 calc R . . . .
C75 C 0.6728(5) -0.3301(5) 0.3459(5) 0.0336(12) Uani 1 1 d . . . . .
H75 H 0.6754 -0.4008 0.3891 0.040 Uiso 1 1 calc R . . . .
C78 C 0.4687(6) -0.3545(5) 0.5111(5) 0.0391(14) Uani 1 1 d . . . . .
H78 H 0.5025 -0.4128 0.4769 0.047 Uiso 1 1 calc R . . . .
C80 C 0.2647(5) -0.0209(5) 0.4328(4) 0.0299(11) 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_a Co1 3.4032(8) . ?
Dy1_a O3 2.405(4) 2_656 ?
Dy1_a O8 2.322(5) . ?
Dy1_a O9 2.173(4) . ?
Dy1_a O10 2.573(4) . ?
Dy1_a O15 2.423(4) . ?
Dy1_a O20 2.276(4) . ?
Dy1_a O29 2.431(4) . ?
Dy1_a N6 2.494(5) . ?
Co1 O1 2.038(4) . ?
Co1 O3 2.059(4) . ?
Co1 O15 2.132(4) . ?
Co1 O15 2.145(4) 2_656 ?
Co1 O20 2.001(4) . ?
Co1 N14 2.039(5) . ?
O1 C80 1.261(7) . ?
O2 N16 1.221(8) . ?
O3 Dy1_a 2.405(4) 2_656 ?
O3 C9 1.341(7) . ?
O4 N4 1.218(10) . ?
O5 N1 1.206(8) . ?
O6 N11 1.219(7) . ?
O7 N4 1.204(9) . ?
O8 C6 1.115(15) . ?
O9 C61 1.301(7) . ?
O10 C29 1.424(7) . ?
O10 C55 1.383(7) . ?
O14 C22 1.440(8) . ?
O14 C33 1.350(8) . ?
O15 Co1 2.145(4) 2_656 ?
O15 C59 1.353(7) . ?
O19 N16 1.204(9) . ?
O20 C37 1.339(7) . ?
O24 N1 1.228(8) . ?
O27 N11 1.214(7) . ?
O29 C80 1.244(7) . ?
N1 C18 1.479(8) . ?
N3 C6 1.363(16) . ?
N3 C8 1.423(14) . ?
N3 C10 1.405(15) . ?
N4 C21 1.470(9) . ?
N6 C68 1.420(7) . ?
N6 C75 1.283(8) . ?
N11 C1 1.462(8) . ?
N14 C3 1.413(8) . ?
N14 C69 1.281(8) . ?
N16 C36 1.476(9) . ?
C1 C24 1.384(8) . ?
C1 C71 1.385(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.532(11) . ?
C2 C17 1.483(14) . ?
C3 C9 1.410(8) . ?
C3 C65 1.400(8) . ?
C4 H4 0.9500 . ?
C4 C21 1.390(10) . ?
C4 C57 1.395(9) . ?
C5 C44 1.378(9) . ?
C5 C45 1.403(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C7 C17 1.196(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9602 . ?
C8 H8C 0.9600 . ?
C9 C23 1.411(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C25 1.534(12) . ?
C12 C32 1.515(9) . ?
C15 H15 0.9500 . ?
C15 C21 1.383(11) . ?
C15 C36 1.371(10) . ?
C17 H17 0.9500 . ?
C18 C20 1.385(9) . ?
C18 C23 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C65 1.364(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C59 1.360(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.298(15) . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C47 1.400(9) . ?
C32 C52 1.385(9) . ?
C33 C45 1.380(9) . ?
C33 C61 1.432(9) . ?
C36 C39 1.379(9) . ?
C37 C55 1.401(8) . ?
C37 C64 1.417(8) . ?
C39 H39 0.9500 . ?
C39 C57 1.389(9) . ?
C41 C44 1.415(8) . ?
C41 C61 1.400(9) . ?
C41 C75 1.440(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C47 C55 1.384(9) . ?
C52 H52 0.9500 . ?
C52 C64 1.407(9) . ?
C57 C80 1.514(8) . ?
C59 C68 1.434(8) . ?
C64 C69 1.468(9) . ?
C65 H65 0.9500 . ?
C68 C78 1.388(8) . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
C71 C78 1.385(9) . ?
C75 H75 0.9500 . ?
C78 H78 0.9500 . ?

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
O3 Dy1_a Co1 83.83(10) 2_656 . ?
O3 Dy1_a O10 80.91(13) 2_656 . ?
O3 Dy1_a O15 69.65(14) 2_656 . ?
O3 Dy1_a O29 139.68(14) 2_656 . ?
O3 Dy1_a N6 83.57(15) 2_656 . ?
O8 Dy1_a Co1 113.69(13) . . ?
O8 Dy1_a O3 149.20(15) . 2_656 ?
O8 Dy1_a O10 72.45(16) . . ?
O8 Dy1_a O15 139.56(15) . . ?
O8 Dy1_a O29 70.84(16) . . ?
O8 Dy1_a N6 114.42(18) . . ?
O9 Dy1_a Co1 166.46(12) . . ?
O9 Dy1_a O3 82.88(15) . 2_656 ?
O9 Dy1_a O8 79.41(17) . . ?
O9 Dy1_a O10 84.25(14) . . ?
O9 Dy1_a O15 132.43(15) . . ?
O9 Dy1_a O20 146.85(15) . . ?
O9 Dy1_a O29 123.05(16) . . ?
O9 Dy1_a N6 72.81(16) . . ?
O10 Dy1_a Co1 96.18(9) . . ?
O15 Dy1_a Co1 38.51(9) . . ?
O15 Dy1_a O10 126.21(13) . . ?
O15 Dy1_a O29 70.22(14) . . ?
O15 Dy1_a N6 66.32(15) . . ?
O20 Dy1_a Co1 34.55(10) . . ?
O20 Dy1_a O3 87.71(14) . 2_656 ?
O20 Dy1_a O8 93.50(17) . . ?
O20 Dy1_a O10 62.85(14) . . ?
O20 Dy1_a O15 71.74(14) . . ?
O20 Dy1_a O29 83.56(15) . . ?
O20 Dy1_a N6 137.61(15) . . ?
O29 Dy1_a Co1 67.05(10) . . ?
O29 Dy1_a O10 127.65(14) . . ?
O29 Dy1_a N6 77.03(15) . . ?
N6 Dy1_a Co1 103.14(11) . . ?
N6 Dy1_a O10 153.69(15) . . ?
O1 Co1 Dy1_a 83.08(13) . . ?
O1 Co1 O3 96.07(17) . . ?
O1 Co1 O15 169.67(16) . 2_656 ?
O1 Co1 O15 89.02(16) . . ?
O1 Co1 N14 91.57(19) . . ?
O3 Co1 Dy1_a 149.00(11) . . ?
O3 Co1 O15 104.07(15) . . ?
O3 Co1 O15 81.93(16) . 2_656 ?
O15 Co1 Dy1_a 45.02(11) . . ?
O15 Co1 Dy1_a 93.41(11) 2_656 . ?
O15 Co1 O15 81.69(16) . 2_656 ?
O20 Co1 Dy1_a 40.17(11) . . ?
O20 Co1 O1 94.04(18) . . ?
O20 Co1 O3 167.41(17) . . ?
O20 Co1 O15 83.56(15) . . ?
O20 Co1 O15 89.42(17) . 2_656 ?
O20 Co1 N14 90.43(18) . . ?
N14 Co1 Dy1_a 129.14(14) . . ?
N14 Co1 O3 81.82(18) . . ?
N14 Co1 O15 173.99(18) . . ?
N14 Co1 O15 98.15(18) . 2_656 ?
C80 O1 Co1 122.9(4) . . ?
Co1 O3 Dy1_a 105.46(16) . 2_656 ?
C9 O3 Dy1_a 123.3(4) . 2_656 ?
C9 O3 Co1 106.2(3) . . ?
C6 O8 Dy1_a 149.5(9) . . ?
C61 O9 Dy1_a 142.9(4) . . ?
C29 O10 Dy1_a 125.3(4) . . ?
C55 O10 Dy1_a 117.4(3) . . ?
C55 O10 C29 116.9(5) . . ?
C33 O14 C22 116.0(5) . . ?
Co1 O15 Dy1_a 96.47(14) . . ?
Co1 O15 Dy1_a 102.16(15) 2_656 . ?
Co1 O15 Co1 98.31(16) . 2_656 ?
C59 O15 Dy1_a 115.1(3) . . ?
C59 O15 Co1 123.3(3) . . ?
C59 O15 Co1 117.5(3) . 2_656 ?
Co1 O20 Dy1_a 105.28(16) . . ?
C37 O20 Dy1_a 128.7(4) . . ?
C37 O20 Co1 125.8(4) . . ?
C80 O29 Dy1_a 131.2(4) . . ?
O5 N1 O24 123.4(6) . . ?
O5 N1 C18 119.0(5) . . ?
O24 N1 C18 117.5(6) . . ?
C6 N3 C8 125.0(15) . . ?
C6 N3 C10 116.8(14) . . ?
C10 N3 C8 118.2(9) . . ?
O4 N4 C21 117.4(6) . . ?
O7 N4 O4 124.1(7) . . ?
O7 N4 C21 118.5(7) . . ?
C68 N6 Dy1_a 112.0(3) . . ?
C75 N6 Dy1_a 129.7(4) . . ?
C75 N6 C68 118.0(5) . . ?
O6 N11 C1 119.0(5) . . ?
O27 N11 O6 122.8(6) . . ?
O27 N11 C1 118.2(5) . . ?
C3 N14 Co1 108.2(3) . . ?
C69 N14 Co1 127.3(4) . . ?
C69 N14 C3 124.4(5) . . ?
O2 N16 C36 116.6(7) . . ?
O19 N16 O2 125.6(7) . . ?
O19 N16 C36 117.7(6) . . ?
C24 C1 N11 118.5(5) . . ?
C24 C1 C71 122.5(6) . . ?
C71 C1 N11 119.0(5) . . ?
H2A C2 H2B 108.1 . . ?
C5 C2 H2A 109.6 . . ?
C5 C2 H2B 109.6 . . ?
C17 C2 H2A 109.6 . . ?
C17 C2 H2B 109.6 . . ?
C17 C2 C5 110.3(8) . . ?
C9 C3 N14 114.5(5) . . ?
C65 C3 N14 125.5(5) . . ?
C65 C3 C9 120.0(5) . . ?
C21 C4 H4 121.2 . . ?
C21 C4 C57 117.5(6) . . ?
C57 C4 H4 121.2 . . ?
C44 C5 C2 121.0(8) . . ?
C44 C5 C45 118.3(6) . . ?
C45 C5 C2 120.6(7) . . ?
O8 C6 N3 127.7(16) . . ?
O8 C6 H6 116.1 . . ?
N3 C6 H6 116.1 . . ?
H7A C7 H7B 120.0 . . ?
C17 C7 H7A 120.0 . . ?
C17 C7 H7B 120.0 . . ?
N3 C8 H8A 101.5 . . ?
N3 C8 H8B 113.0 . . ?
N3 C8 H8C 113.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C3 120.6(5) . . ?
O3 C9 C23 120.7(5) . . ?
C3 C9 C23 118.7(5) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C25 C12 H12A 109.4 . . ?
C25 C12 H12B 109.4 . . ?
C32 C12 H12A 109.4 . . ?
C32 C12 H12B 109.4 . . ?
C32 C12 C25 110.9(6) . . ?
C21 C15 H15 121.2 . . ?
C36 C15 H15 121.2 . . ?
C36 C15 C21 117.7(7) . . ?
C2 C17 H17 112.5 . . ?
C7 C17 C2 135.1(12) . . ?
C7 C17 H17 112.5 . . ?
C20 C18 N1 119.1(5) . . ?
C23 C18 N1 117.1(6) . . ?
C23 C18 C20 123.7(6) . . ?
C18 C20 H20 121.0 . . ?
C65 C20 C18 118.1(6) . . ?
C65 C20 H20 121.0 . . ?
C4 C21 N4 118.4(7) . . ?
C15 C21 N4 118.6(6) . . ?
C15 C21 C4 122.9(7) . . ?
O14 C22 H22A 109.5 . . ?
O14 C22 H22B 109.5 . . ?
O14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23 120.9 . . ?
C18 C23 C9 118.2(6) . . ?
C18 C23 H23 120.9 . . ?
C1 C24 H24 120.1 . . ?
C59 C24 C1 119.8(6) . . ?
C59 C24 H24 120.1 . . ?
C12 C25 H25 117.8 . . ?
C26 C25 C12 124.5(10) . . ?
C26 C25 H25 117.8 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
O10 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C32 C12 121.1(6) . . ?
C52 C32 C12 120.7(6) . . ?
C52 C32 C47 118.2(6) . . ?
O14 C33 C45 125.6(6) . . ?
O14 C33 C61 113.9(5) . . ?
C45 C33 C61 120.5(6) . . ?
C15 C36 N16 120.1(6) . . ?
C15 C36 C39 121.8(7) . . ?
C39 C36 N16 118.0(6) . . ?
O20 C37 C55 116.3(5) . . ?
O20 C37 C64 124.5(5) . . ?
C55 C37 C64 119.2(6) . . ?
C36 C39 H39 120.2 . . ?
C36 C39 C57 119.5(6) . . ?
C57 C39 H39 120.2 . . ?
C44 C41 C75 117.1(6) . . ?
C61 C41 C44 120.7(6) . . ?
C61 C41 C75 122.1(5) . . ?
C5 C44 C41 121.2(6) . . ?
C5 C44 H44 119.4 . . ?
C41 C44 H44 119.4 . . ?
C5 C45 H45 119.1 . . ?
C33 C45 C5 121.7(6) . . ?
C33 C45 H45 119.1 . . ?
C32 C47 H47 119.8 . . ?
C55 C47 C32 120.5(6) . . ?
C55 C47 H47 119.8 . . ?
C32 C52 H52 118.5 . . ?
C32 C52 C64 123.0(6) . . ?
C64 C52 H52 118.5 . . ?
O10 C55 C37 113.3(5) . . ?
O10 C55 C47 125.4(6) . . ?
C47 C55 C37 121.4(6) . . ?
C4 C57 C80 120.3(6) . . ?
C39 C57 C4 120.5(6) . . ?
C39 C57 C80 119.1(6) . . ?
O15 C59 C24 122.7(5) . . ?
O15 C59 C68 117.8(5) . . ?
C24 C59 C68 119.5(5) . . ?
O9 C61 C33 118.8(5) . . ?
O9 C61 C41 123.8(6) . . ?
C41 C61 C33 117.5(5) . . ?
C37 C64 C69 124.8(5) . . ?
C52 C64 C37 117.8(6) . . ?
C52 C64 C69 117.3(5) . . ?
C3 C65 H65 119.5 . . ?
C20 C65 C3 121.1(6) . . ?
C20 C65 H65 119.5 . . ?
N6 C68 C59 116.0(5) . . ?
C78 C68 N6 124.8(5) . . ?
C78 C68 C59 119.0(5) . . ?
N14 C69 C64 124.0(5) . . ?
N14 C69 H69 118.0 . . ?
C64 C69 H69 118.0 . . ?
C1 C71 H71 121.1 . . ?
C78 C71 C1 117.9(6) . . ?
C78 C71 H71 121.1 . . ?
N6 C75 C41 127.2(6) . . ?
N6 C75 H75 116.4 . . ?
C41 C75 H75 116.4 . . ?
C68 C78 H78 119.4 . . ?
C71 C78 C68 121.3(6) . . ?
C71 C78 H78 119.4 . . ?
O1 C80 C57 114.0(5) . . ?
O29 C80 O1 127.3(5) . . ?
O29 C80 C57 118.5(5) . . ?

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
Dy1_a O3 C9 C3 96.6(6) 2_656 . . . ?
Dy1_a O3 C9 C23 -84.6(6) 2_656 . . . ?
Dy1_a O8 C6 N3 -160.8(8) . . . . ?
Dy1_a O9 C61 C33 -165.5(5) . . . . ?
Dy1_a O9 C61 C41 15.4(11) . . . . ?
Dy1_a O10 C55 C37 7.9(7) . . . . ?
Dy1_a O10 C55 C47 -173.3(5) . . . . ?
Dy1_a O15 C59 C24 -148.5(5) . . . . ?
Dy1_a O15 C59 C68 29.9(6) . . . . ?
Dy1_a O20 C37 C55 -11.8(8) . . . . ?
Dy1_a O20 C37 C64 170.4(4) . . . . ?
Dy1_a O29 C80 O1 25.4(9) . . . . ?
Dy1_a O29 C80 C57 -149.2(4) . . . . ?
Dy1_a N6 C68 C59 -24.3(6) . . . . ?
Dy1_a N6 C68 C78 151.3(5) . . . . ?
Dy1_a N6 C75 C41 -6.6(10) . . . . ?
Co1 O1 C80 O29 -39.3(8) . . . . ?
Co1 O1 C80 C57 135.5(4) . . . . ?
Co1 O3 C9 C3 -25.0(6) . . . . ?
Co1 O3 C9 C23 153.9(5) . . . . ?
Co1 O15 C59 C24 -31.3(7) . . . . ?
Co1 O15 C59 C24 91.1(6) 2_656 . . . ?
Co1 O15 C59 C68 -90.5(5) 2_656 . . . ?
Co1 O15 C59 C68 147.0(4) . . . . ?
Co1 O20 C37 C55 162.0(4) . . . . ?
Co1 O20 C37 C64 -15.8(8) . . . . ?
Co1 N14 C3 C9 16.5(6) . . . . ?
Co1 N14 C3 C65 -161.0(5) . . . . ?
Co1 N14 C69 C64 4.1(9) . . . . ?
O2 N16 C36 C15 7.8(10) . . . . ?
O2 N16 C36 C39 -171.6(6) . . . . ?
O3 C9 C23 C18 177.1(6) . . . . ?
O4 N4 C21 C4 -6.6(11) . . . . ?
O4 N4 C21 C15 176.9(8) . . . . ?
O5 N1 C18 C20 175.2(7) . . . . ?
O5 N1 C18 C23 -4.3(9) . . . . ?
O6 N11 C1 C24 -175.8(6) . . . . ?
O6 N11 C1 C71 6.4(9) . . . . ?
O7 N4 C21 C4 171.7(7) . . . . ?
O7 N4 C21 C15 -4.9(10) . . . . ?
O14 C33 C45 C5 179.6(6) . . . . ?
O14 C33 C61 O9 2.7(9) . . . . ?
O14 C33 C61 C41 -178.2(6) . . . . ?
O15 C59 C68 N6 -2.7(8) . . . . ?
O15 C59 C68 C78 -178.5(6) . . . . ?
O19 N16 C36 C15 -173.3(7) . . . . ?
O19 N16 C36 C39 7.2(9) . . . . ?
O20 C37 C55 O10 0.8(8) . . . . ?
O20 C37 C55 C47 -178.0(6) . . . . ?
O20 C37 C64 C52 177.5(6) . . . . ?
O20 C37 C64 C69 -0.3(10) . . . . ?
O24 N1 C18 C20 -6.4(10) . . . . ?
O24 N1 C18 C23 174.1(7) . . . . ?
O27 N11 C1 C24 5.3(9) . . . . ?
O27 N11 C1 C71 -172.5(6) . . . . ?
N1 C18 C20 C65 -176.4(6) . . . . ?
N1 C18 C23 C9 179.5(6) . . . . ?
N6 C68 C78 C71 -177.6(6) . . . . ?
N11 C1 C24 C59 -178.0(5) . . . . ?
N11 C1 C71 C78 175.8(6) . . . . ?
N14 C3 C9 O3 6.2(8) . . . . ?
N14 C3 C9 C23 -172.6(5) . . . . ?
N14 C3 C65 C20 175.4(6) . . . . ?
N16 C36 C39 C57 -179.7(5) . . . . ?
C1 C24 C59 O15 179.6(5) . . . . ?
C1 C24 C59 C68 1.3(8) . . . . ?
C1 C71 C78 C68 3.2(10) . . . . ?
C2 C5 C44 C41 178.0(7) . . . . ?
C2 C5 C45 C33 -178.5(7) . . . . ?
C3 N14 C69 C64 -176.6(6) . . . . ?
C3 C9 C23 C18 -4.0(9) . . . . ?
C4 C57 C80 O1 -177.3(5) . . . . ?
C4 C57 C80 O29 -1.9(8) . . . . ?
C5 C2 C17 C7 -117.3(14) . . . . ?
C8 N3 C6 O8 2.0(17) . . . . ?
C9 C3 C65 C20 -1.9(10) . . . . ?
C10 N3 C6 O8 -180.0(11) . . . . ?
C12 C32 C47 C55 179.7(7) . . . . ?
C12 C32 C52 C64 179.9(7) . . . . ?
C15 C36 C39 C57 0.9(10) . . . . ?
C17 C2 C5 C44 -100.3(11) . . . . ?
C17 C2 C5 C45 75.3(12) . . . . ?
C18 C20 C65 C3 -2.1(10) . . . . ?
C20 C18 C23 C9 0.0(10) . . . . ?
C21 C4 C57 C39 -1.8(9) . . . . ?
C21 C4 C57 C80 173.9(5) . . . . ?
C21 C15 C36 N16 178.9(6) . . . . ?
C21 C15 C36 C39 -1.7(10) . . . . ?
C22 O14 C33 C45 0.9(10) . . . . ?
C22 O14 C33 C61 178.9(6) . . . . ?
C23 C18 C20 C65 3.1(10) . . . . ?
C24 C1 C71 C78 -2.0(10) . . . . ?
C24 C59 C68 N6 175.7(5) . . . . ?
C24 C59 C68 C78 -0.1(9) . . . . ?
C25 C12 C32 C47 -114.0(8) . . . . ?
C25 C12 C32 C52 66.4(9) . . . . ?
C29 O10 C55 C37 -179.0(6) . . . . ?
C29 O10 C55 C47 -0.2(9) . . . . ?
C32 C12 C25 C26 -110.0(10) . . . . ?
C32 C47 C55 O10 -178.2(6) . . . . ?
C32 C47 C55 C37 0.6(10) . . . . ?
C32 C52 C64 C37 0.1(10) . . . . ?
C32 C52 C64 C69 178.1(6) . . . . ?
C36 C15 C21 N4 177.1(6) . . . . ?
C36 C15 C21 C4 0.7(11) . . . . ?
C36 C39 C57 C4 0.9(9) . . . . ?
C36 C39 C57 C80 -174.9(5) . . . . ?
C37 C64 C69 N14 6.6(10) . . . . ?
C39 C57 C80 O1 -1.5(8) . . . . ?
C39 C57 C80 O29 173.8(5) . . . . ?
C44 C5 C45 C33 -2.8(10) . . . . ?
C44 C41 C61 O9 178.6(6) . . . . ?
C44 C41 C61 C33 -0.5(9) . . . . ?
C44 C41 C75 N6 179.1(6) . . . . ?
C45 C5 C44 C41 2.3(10) . . . . ?
C45 C33 C61 O9 -179.2(6) . . . . ?
C45 C33 C61 C41 0.0(9) . . . . ?
C47 C32 C52 C64 0.4(10) . . . . ?
C52 C32 C47 C55 -0.7(10) . . . . ?
C52 C64 C69 N14 -171.2(6) . . . . ?
C55 C37 C64 C52 -0.3(9) . . . . ?
C55 C37 C64 C69 -178.1(6) . . . . ?
C57 C4 C21 N4 -175.4(6) . . . . ?
C57 C4 C21 C15 1.0(10) . . . . ?
C59 C68 C78 C71 -2.2(10) . . . . ?
C61 C33 C45 C5 1.7(10) . . . . ?
C61 C41 C44 C5 -0.7(10) . . . . ?
C61 C41 C75 N6 1.7(10) . . . . ?
C64 C37 C55 O10 178.8(5) . . . . ?
C64 C37 C55 C47 0.0(9) . . . . ?
C65 C3 C9 O3 -176.1(6) . . . . ?
C65 C3 C9 C23 5.0(9) . . . . ?
C68 N6 C75 C41 180.0(6) . . . . ?
C69 N14 C3 C9 -162.9(6) . . . . ?
C69 N14 C3 C65 19.6(10) . . . . ?
C71 C1 C24 C59 -0.2(9) . . . . ?
C75 N6 C68 C59 150.3(6) . . . . ?
C75 N6 C68 C78 -34.2(9) . . . . ?
C75 C41 C44 C5 -178.2(6) . . . . ?
C75 C41 C61 O9 -4.0(10) . . . . ?
C75 C41 C61 C33 176.9(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.208 0.250 0.321 7.2 0.0 ?
2 0.222 0.611 -0.037 7.2 0.0 ?
3 0.778 0.389 0.037 7.2 0.0 ?
4 0.792 0.750 0.679 7.2 0.0 ?

_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_19_CCDC_1406235
_database_code_depnum_ccdc_archive 'CCDC 1406235'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C88 H76 Co2 Dy2 N12 O30, 2(C3 H7 N O)'
_chemical_formula_sum            'C94 H90 Co2 Dy2 N14 O32'
_chemical_formula_weight         2370.65
_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'
Co Co 0.3494 0.9721 '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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7821(9)
_cell_length_b                   13.5743(10)
_cell_length_c                   14.1583(10)
_cell_angle_alpha                106.940(3)
_cell_angle_beta                 91.065(2)
_cell_angle_gamma                97.754(2)
_cell_volume                     2324.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1194
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37052
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9688
_reflns_number_total             10595
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.803
_refine_diff_density_min         -1.526
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10595
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+3.9981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 O1, N2, C3, C6, C7
 with sigma of 0.1
3. Rigid bond restraints
 C6, O1, C7, N2, H7, C3, H3A, H3B, H3C, H6A, H6B, H6C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C7 \\sim N2 \\sim H7 \\sim C3 \\sim H3A \\sim H3B \\sim H3C \\sim H6A
\\sim H6B \\sim H6C \\sim C6: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O1, C7, N2, H7, C3, H3A, H3B, H3C, H6A, H6B, H6C, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C32(0.5) H32(0.5) C9(0.5) H9A(0.5) H9B(0.5) C32A(0.5) H32A(0.5)
 C9A(0.5) H9AA(0.5) H9AB(0.5) H2AA(0.5) H2AB(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
7.b Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C45(H45A,H45B,H45C), C68(H68A,H68B,
 H68C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
7.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C0AA(H0AA), C16(H16), C8(H8), C15(H15), C18(H18), C1(H1), C25(H25),
 C32(H32), C2(H2), C4(H4), C40(H40), C41(H41), C54(H54), C62(H62), C69(H69),
 C73(H73), C75(H75), C77(H77), C32A(H32A), C7(H7)
7.d X=CH2 refined with riding coordinates:
 C79(H79A,H79B), C9(H9A,H9B), C9A(H9AA,H9AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.07354(2) 0.33430(2) 0.58642(2) 0.01767(7) Uani 1 1 d . . . . .
Co1 Co -0.11395(4) 0.42562(4) 0.47148(3) 0.01673(11) Uani 1 1 d . . . . .
O2 O -0.4539(2) 0.4857(3) 0.1174(2) 0.0347(7) Uani 1 1 d . . . . .
O4 O 0.2064(2) 0.2996(2) 0.66274(19) 0.0242(6) Uani 1 1 d . . . . .
O5 O 0.1085(3) 0.3041(3) 0.0250(2) 0.0348(7) Uani 1 1 d . . . . .
C2AA C -0.3111(4) 0.4163(4) 0.9438(3) 0.0330(9) Uani 1 1 d . . . . .
O10 O -0.0285(2) 0.3638(2) 0.0962(2) 0.0312(6) Uani 1 1 d . . . . .
O12 O -0.0251(2) 0.2044(2) 0.45242(19) 0.0224(5) Uani 1 1 d . . . . .
O13 O -0.1089(6) 0.1272(3) 0.0113(3) 0.102(2) Uani 1 1 d . . . . .
O15 O -0.0173(2) 0.2037(2) 0.6507(2) 0.0289(6) Uani 1 1 d . . . . .
O18 O -0.1391(6) -0.0344(3) -0.0508(3) 0.0871(19) Uani 1 1 d . . . . .
N19 N -0.1255(4) 0.0410(3) 0.0199(3) 0.0388(9) Uani 1 1 d . . . . .
C22 C -0.2523(3) 0.4170(3) 0.8512(3) 0.0258(8) Uani 1 1 d . . . . .
O23 O -0.0804(2) 0.4011(2) 0.60200(18) 0.0201(5) Uani 1 1 d . . . . .
O26 O 0.0505(2) 0.41112(19) 0.45528(17) 0.0177(5) Uani 1 1 d . . . . .
O28 O -0.1440(2) 0.2730(2) 0.38062(19) 0.0215(5) Uani 1 1 d . . . . .
O29 O 0.3067(2) 0.2870(2) 0.8200(2) 0.0303(6) Uani 1 1 d . . . . .
O31 O 0.0195(2) 0.4066(2) 0.76249(18) 0.0218(5) Uani 1 1 d . . . . .
C34 C -0.1221(3) 0.0291(3) 0.1200(3) 0.0278(8) Uani 1 1 d . . . . .
O35 O -0.1682(2) 0.4924(2) 0.36941(18) 0.0198(5) Uani 1 1 d . . . . .
C37 C -0.1428(3) 0.4124(3) 0.8528(3) 0.0227(7) Uani 1 1 d . . . . .
H37 H -0.1064 0.4121 0.9118 0.027 Uiso 1 1 calc R . . . .
O0AA O -0.5773(2) 0.3711(3) 0.1416(2) 0.0411(8) Uani 1 1 d . . . . .
C0AA C -0.1123(3) 0.1177(3) 0.2008(3) 0.0240(8) Uani 1 1 d . . . . .
H0AA H -0.1111 0.1845 0.1918 0.029 Uiso 1 1 calc R . . . .
N6 N -0.1299(3) 0.0658(3) 0.6654(3) 0.0289(7) Uani 1 1 d . . . . .
N8 N 0.0560(3) 0.3301(3) 0.0985(2) 0.0263(7) Uani 1 1 d . . . . .
C10 C -0.1436(4) 0.1095(4) 0.7705(4) 0.0441(12) Uani 1 1 d . . . . .
H10A H -0.2191 0.1079 0.7815 0.066 Uiso 1 1 calc R . . . .
H10B H -0.1080 0.1817 0.7932 0.066 Uiso 1 1 calc R . . . .
H10C H -0.1128 0.0685 0.8074 0.066 Uiso 1 1 calc R . . . .
C14 C -0.1789(4) -0.0416(4) 0.6174(4) 0.0444(12) Uani 1 1 d . . . . .
H14A H -0.1471 -0.0885 0.6467 0.067 Uiso 1 1 calc R . . . .
H14B H -0.1675 -0.0601 0.5465 0.067 Uiso 1 1 calc R . . . .
H14C H -0.2550 -0.0481 0.6269 0.067 Uiso 1 1 calc R . . . .
C16 C -0.3287(3) 0.4679(3) 0.2701(3) 0.0226(7) Uani 1 1 d . . . . .
H16 H -0.2928 0.4917 0.2209 0.027 Uiso 1 1 calc R . . . .
N3 N -0.4929(3) 0.4304(3) 0.1659(2) 0.0290(8) Uani 1 1 d . . . . .
C1AA C 0.5014(3) 0.2019(3) 0.6311(3) 0.0291(9) Uani 1 1 d . . . . .
C8 C -0.1096(3) 0.0073(3) 0.3056(3) 0.0263(8) Uani 1 1 d . . . . .
H8 H -0.1025 -0.0001 0.3700 0.032 Uiso 1 1 calc R . . . .
N11 N 0.2107(2) 0.2997(2) 0.4638(2) 0.0201(6) Uani 1 1 d . . . . .
C13 C 0.0918(3) 0.3637(3) 0.3692(3) 0.0183(7) Uani 1 1 d . . . . .
C15 C -0.3030(3) 0.4197(3) 0.7653(3) 0.0248(8) Uani 1 1 d . . . . .
H15 H -0.3766 0.4237 0.7643 0.030 Uiso 1 1 calc R . . . .
C18 C 0.4545(3) 0.2261(3) 0.7237(3) 0.0308(9) Uani 1 1 d . . . . .
H18 H 0.4902 0.2172 0.7795 0.037 Uiso 1 1 calc R . . . .
N1 N -0.2693(2) 0.4287(2) 0.5105(2) 0.0192(6) Uani 1 1 d . . . . .
C1 C 0.2207(3) 0.2603(3) 0.2810(3) 0.0233(7) Uani 1 1 d . . . . .
H1 H 0.2768 0.2212 0.2818 0.028 Uiso 1 1 calc R . . . .
C24 C 0.6033(3) 0.1536(4) 0.6221(4) 0.0350(10) Uani 1 1 d . . . . .
H24A H 0.6545 0.1965 0.6767 0.042 Uiso 1 1 calc R . . . .
H24B H 0.5875 0.0835 0.6308 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4499(3) 0.2181(3) 0.5520(3) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.4815 0.2042 0.4902 0.032 Uiso 1 1 calc R . . . .
C28 C 0.0976(3) 0.3220(3) 0.1924(3) 0.0206(7) Uani 1 1 d . . . . .
C29 C -0.1045(3) 0.1069(3) 0.2948(3) 0.0207(7) Uani 1 1 d . . . . .
C32_a C -0.3315(11) 0.3116(9) 0.9575(9) 0.044(3) Uiso 0.5 1 d . . P A 1
H32_a H -0.2840 0.2763 0.9136 0.053 Uiso 0.5 1 calc R . P A 1
C2 C 0.0494(3) 0.3680(3) 0.2790(3) 0.0185(7) Uani 1 1 d . . . . .
H2 H -0.0107 0.4015 0.2765 0.022 Uiso 1 1 calc R . . . .
C35 C 0.1774(3) 0.3077(3) 0.3699(3) 0.0196(7) Uani 1 1 d . . . . .
C4 C -0.1295(4) -0.0704(3) 0.1294(3) 0.0313(9) Uani 1 1 d . . . . .
H4 H -0.1375 -0.1297 0.0727 0.038 Uiso 1 1 calc R . . . .
C40 C -0.3086(3) 0.4238(3) 0.5929(3) 0.0211(7) Uani 1 1 d . . . . .
H40 H -0.3825 0.4250 0.5980 0.025 Uiso 1 1 calc R . . . .
C41 C 0.1836(3) 0.2690(3) 0.1915(3) 0.0226(7) Uani 1 1 d . . . . .
H41 H 0.2157 0.2399 0.1317 0.027 Uiso 1 1 calc R . . . .
C43 C -0.4371(3) 0.4342(3) 0.2586(3) 0.0241(8) Uani 1 1 d . . . . .
C45 C 0.3606(4) 0.2858(4) 0.9088(3) 0.0385(11) Uani 1 1 d . . . . .
H45A H 0.3722 0.2146 0.9036 0.058 Uiso 1 1 calc R . . . .
H45B H 0.3177 0.3110 0.9651 0.058 Uiso 1 1 calc R . . . .
H45C H 0.4290 0.3311 0.9187 0.058 Uiso 1 1 calc R . . . .
C47 C 0.3004(3) 0.2732(3) 0.6516(3) 0.0238(8) Uani 1 1 d . . . . .
C49 C -0.2485(3) 0.4166(3) 0.6784(3) 0.0218(7) Uani 1 1 d . . . . .
C51 C 0.3500(3) 0.2553(3) 0.5607(3) 0.0237(8) Uani 1 1 d . . . . .
C54 C -0.4414(3) 0.4036(3) 0.4157(3) 0.0274(8) Uani 1 1 d . . . . .
H54 H -0.4795 0.3843 0.4661 0.033 Uiso 1 1 calc R . . . .
C56 C -0.2733(3) 0.4658(3) 0.3559(3) 0.0198(7) Uani 1 1 d . . . . .
C58 C 0.3591(3) 0.2619(3) 0.7344(3) 0.0248(8) Uani 1 1 d . . . . .
C59 C -0.1405(3) 0.4083(3) 0.6795(3) 0.0197(7) Uani 1 1 d . . . . .
C62 C 0.3033(3) 0.2723(3) 0.4738(3) 0.0216(7) Uani 1 1 d . . . . .
H62 H 0.3447 0.2623 0.4177 0.026 Uiso 1 1 calc R . . . .
C64 C -0.3320(3) 0.4330(3) 0.4294(3) 0.0201(7) Uani 1 1 d . . . . .
C65 C -0.0906(3) 0.2026(3) 0.3833(3) 0.0197(7) Uani 1 1 d . . . . .
C68 C 0.0748(3) 0.3937(3) 0.8470(3) 0.0262(8) Uani 1 1 d . . . . .
H68A H 0.0398 0.3320 0.8625 0.039 Uiso 1 1 calc R . . . .
H68B H 0.0741 0.4554 0.9040 0.039 Uiso 1 1 calc R . . . .
H68C H 0.1481 0.3851 0.8318 0.039 Uiso 1 1 calc R . . . .
C69 C 0.6556(4) 0.1436(5) 0.5246(5) 0.0485(13) Uani 1 1 d . . . . .
H69 H 0.6858 0.2063 0.5125 0.058 Uiso 1 1 calc R . . . .
C71 C -0.0886(3) 0.4084(3) 0.7691(3) 0.0199(7) Uani 1 1 d . . . . .
C73 C -0.4950(3) 0.4023(4) 0.3289(3) 0.0288(9) Uani 1 1 d . . . . .
H73 H -0.5692 0.3802 0.3181 0.035 Uiso 1 1 calc R . . . .
C75 C -0.0700(3) 0.1173(3) 0.6152(3) 0.0291(8) Uani 1 1 d . . . . .
H75 H -0.0674 0.0851 0.5463 0.035 Uiso 1 1 calc R . . . .
C77 C -0.1251(4) -0.0812(3) 0.2241(3) 0.0306(9) Uani 1 1 d . . . . .
H77 H -0.1325 -0.1485 0.2330 0.037 Uiso 1 1 calc R . . . .
C79 C 0.6627(5) 0.0593(5) 0.4580(5) 0.0501(13) Uani 1 1 d . . . . .
H79A H 0.6337 -0.0055 0.4668 0.060 Uiso 1 1 calc R . . . .
H79B H 0.6970 0.0609 0.3994 0.060 Uiso 1 1 calc R . . . .
C9_a C -0.3682(10) 0.2478(11) 0.9875(10) 0.057(3) Uiso 0.5 1 d . . P A 1
H9A_a H -0.4204 0.2609 1.0347 0.068 Uiso 0.5 1 calc R . P A 1
H9B_a H -0.3470 0.1808 0.9657 0.068 Uiso 0.5 1 calc R . P A 1
C32A_b C -0.2950(9) 0.3200(9) 0.9749(9) 0.037(2) Uiso 0.5 1 d . . P A 2
H32A_b H -0.3089 0.2644 0.9152 0.044 Uiso 0.5 1 calc R . P A 2
C9A_b C -0.2771(11) 0.2841(12) 1.0264(12) 0.065(3) Uiso 0.5 1 d . . P A 2
H9AA_b H -0.2600 0.3240 1.0934 0.078 Uiso 0.5 1 calc R . P A 2
H9AB_b H -0.2777 0.2108 1.0071 0.078 Uiso 0.5 1 calc R . P A 2
H2AA_a H -0.274(12) 0.477(12) 1.001(12) 0.078 Uiso 0.5 1 d R . P B 1
H2AB_b H -0.381(12) 0.427(12) 0.937(11) 0.078 Uiso 0.5 1 d R . P C 2
O1 O 0.4037(5) 0.1003(6) 0.2875(5) 0.106(2) Uani 1 1 d . U . . .
N2 N 0.5250(6) 0.1067(7) 0.1885(6) 0.120(3) Uani 1 1 d . U . . .
C3 C 0.6192(8) 0.1593(8) 0.2191(10) 0.122(4) Uani 1 1 d . U . . .
H3A H 0.6721 0.1258 0.1769 0.182 Uiso 1 1 calc R U . . .
H3B H 0.6350 0.1609 0.2876 0.182 Uiso 1 1 calc R U . . .
H3C H 0.6210 0.2306 0.2158 0.182 Uiso 1 1 calc R U . . .
C6 C 0.4527(12) 0.1079(14) 0.1127(12) 0.170(6) Uani 1 1 d . U . . .
H6A H 0.4515 0.1799 0.1126 0.256 Uiso 1 1 calc R U . . .
H6B H 0.3820 0.0773 0.1241 0.256 Uiso 1 1 calc R U . . .
H6C H 0.4744 0.0674 0.0487 0.256 Uiso 1 1 calc R U . . .
C7 C 0.4618(11) 0.0723(13) 0.2338(11) 0.155(4) Uani 1 1 d . U . . .
H7 H 0.4606 -0.0006 0.2201 0.187 Uiso 1 1 calc R 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
Dy1 Co1 3.4293(5) . ?
Dy1 O4 2.172(3) . ?
Dy1 O12 2.379(3) . ?
Dy1 O15 2.397(3) . ?
Dy1 O23 2.264(3) . ?
Dy1 O26 2.411(2) . ?
Dy1 O31 2.545(3) . ?
Dy1 O35 2.395(3) 2_566 ?
Dy1 N11 2.483(3) . ?
Co1 O23 2.019(2) . ?
Co1 O26 2.147(3) . ?
Co1 O26 2.188(2) 2_566 ?
Co1 O28 2.075(3) . ?
Co1 O35 2.071(2) . ?
Co1 N1 2.074(3) . ?
O2 N3 1.223(5) . ?
O4 C47 1.299(5) . ?
O5 N8 1.239(4) . ?
C2AA C22 1.525(5) . ?
C2AA C32_a 1.479(13) . ?
C2AA C32A_b 1.532(12) . ?
C2AA H2AA_a 1.03(16) . ?
C2AA H2AB_b 0.94(15) . ?
O10 N8 1.231(5) . ?
O12 C65 1.268(4) . ?
O13 N19 1.203(6) . ?
O15 C75 1.229(5) . ?
O18 N19 1.195(5) . ?
N19 C34 1.474(5) . ?
C22 C37 1.409(6) . ?
C22 C15 1.380(5) . ?
O23 C59 1.339(5) . ?
O26 Co1 2.188(2) 2_566 ?
O26 C13 1.355(4) . ?
O28 C65 1.256(5) . ?
O29 C45 1.428(5) . ?
O29 C58 1.373(5) . ?
O31 C68 1.444(4) . ?
O31 C71 1.390(5) . ?
C34 C0AA 1.386(6) . ?
C34 C4 1.387(6) . ?
O35 Dy1 2.395(2) 2_566 ?
O35 C56 1.338(4) . ?
C37 H37 0.9500 . ?
C37 C71 1.375(5) . ?
O0AA N3 1.234(5) . ?
C0AA H0AA 0.9500 . ?
C0AA C29 1.384(5) . ?
N6 C10 1.456(6) . ?
N6 C14 1.463(6) . ?
N6 C75 1.321(6) . ?
N8 C28 1.462(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C43 1.390(5) . ?
C16 C56 1.404(5) . ?
N3 C43 1.466(5) . ?
C1AA C18 1.421(6) . ?
C1AA C24 1.526(6) . ?
C1AA C25 1.374(6) . ?
C8 H8 0.9500 . ?
C8 C29 1.397(5) . ?
C8 C77 1.390(6) . ?
N11 C35 1.426(5) . ?
N11 C62 1.304(5) . ?
C13 C2 1.399(5) . ?
C13 C35 1.416(5) . ?
C15 H15 0.9500 . ?
C15 C49 1.418(5) . ?
C18 H18 0.9500 . ?
C18 C58 1.367(6) . ?
N1 C40 1.295(5) . ?
N1 C64 1.407(4) . ?
C1 H1 0.9500 . ?
C1 C35 1.398(5) . ?
C1 C41 1.388(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C69 1.523(8) . ?
C25 H25 0.9500 . ?
C25 C51 1.430(6) . ?
C28 C2 1.399(5) . ?
C28 C41 1.390(6) . ?
C29 C65 1.507(5) . ?
C32_a H32_a 0.9500 . ?
C32_a C9_a 1.124(17) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C4 C77 1.391(6) . ?
C40 H40 0.9500 . ?
C40 C49 1.455(5) . ?
C41 H41 0.9500 . ?
C43 C73 1.385(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C51 1.417(6) . ?
C47 C58 1.436(5) . ?
C49 C59 1.400(5) . ?
C51 C62 1.449(5) . ?
C54 H54 0.9500 . ?
C54 C64 1.395(5) . ?
C54 C73 1.391(5) . ?
C56 C64 1.433(5) . ?
C59 C71 1.420(5) . ?
C62 H62 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C79 1.268(8) . ?
C73 H73 0.9500 . ?
C75 H75 0.9500 . ?
C77 H77 0.9500 . ?
C79 H79A 0.9500 . ?
C79 H79B 0.9500 . ?
C9_a H9A_a 0.9500 . ?
C9_a H9B_a 0.9500 . ?
C32A_b H32A_b 0.9500 . ?
C32A_b C9A_b 1.026(17) . ?
C9A_b H9AA_b 0.9500 . ?
C9A_b H9AB_b 0.9500 . ?
O1 C7 1.097(12) . ?
N2 C3 1.310(11) . ?
N2 C6 1.408(15) . ?
N2 C7 1.172(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?

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
O4 Dy1 Co1 171.28(7) . . ?
O4 Dy1 O12 120.96(10) . . ?
O4 Dy1 O15 80.54(10) . . ?
O4 Dy1 O23 146.20(10) . . ?
O4 Dy1 O26 136.13(9) . . ?
O4 Dy1 O31 82.12(9) . . ?
O4 Dy1 O35 84.89(9) . 2_566 ?
O4 Dy1 N11 74.18(10) . . ?
O12 Dy1 Co1 66.20(7) . . ?
O12 Dy1 O15 72.08(9) . . ?
O12 Dy1 O26 72.43(8) . . ?
O12 Dy1 O31 128.01(9) . . ?
O12 Dy1 O35 142.06(9) . 2_566 ?
O12 Dy1 N11 79.12(10) . . ?
O15 Dy1 Co1 107.25(7) . . ?
O15 Dy1 O26 139.19(9) . . ?
O15 Dy1 O31 66.70(10) . . ?
O15 Dy1 N11 123.41(10) . . ?
O23 Dy1 Co1 34.42(6) . . ?
O23 Dy1 O12 82.52(9) . . ?
O23 Dy1 O15 85.11(10) . . ?
O23 Dy1 O26 70.89(9) . . ?
O23 Dy1 O31 64.09(8) . . ?
O23 Dy1 O35 89.30(9) . 2_566 ?
O23 Dy1 N11 138.03(9) . . ?
O26 Dy1 Co1 38.38(6) . . ?
O26 Dy1 O31 124.79(8) . . ?
O26 Dy1 N11 67.67(9) . . ?
O31 Dy1 Co1 97.22(6) . . ?
O35 Dy1 Co1 86.45(6) 2_566 . ?
O35 Dy1 O15 144.22(9) 2_566 . ?
O35 Dy1 O26 69.89(8) 2_566 . ?
O35 Dy1 O31 79.07(9) 2_566 . ?
O35 Dy1 N11 82.78(9) 2_566 . ?
N11 Dy1 Co1 103.75(7) . . ?
N11 Dy1 O31 151.25(9) . . ?
O23 Co1 Dy1 39.33(8) . . ?
O23 Co1 O26 81.22(10) . . ?
O23 Co1 O26 86.03(10) . 2_566 ?
O23 Co1 O28 100.11(10) . . ?
O23 Co1 O35 160.71(11) . . ?
O23 Co1 N1 87.83(11) . . ?
O26 Co1 Dy1 44.20(7) . . ?
O26 Co1 Dy1 93.38(7) 2_566 . ?
O26 Co1 O26 82.72(10) . 2_566 ?
O28 Co1 Dy1 83.98(7) . . ?
O28 Co1 O26 86.02(10) . . ?
O28 Co1 O26 166.22(10) . 2_566 ?
O35 Co1 Dy1 154.60(7) . . ?
O35 Co1 O26 110.40(10) . . ?
O35 Co1 O26 80.48(10) . 2_566 ?
O35 Co1 O28 96.12(10) . . ?
O35 Co1 N1 80.74(11) . . ?
N1 Co1 Dy1 124.65(8) . . ?
N1 Co1 O26 98.82(11) . 2_566 ?
N1 Co1 O26 168.83(11) . . ?
N1 Co1 O28 93.77(11) . . ?
C47 O4 Dy1 143.5(2) . . ?
C22 C2AA C32A_b 110.2(5) . . ?
C22 C2AA H2AA_a 108(9) . . ?
C22 C2AA H2AB_b 111(9) . . ?
C32_a C2AA C22 112.8(6) . . ?
C32_a C2AA H2AA_a 118(9) . . ?
C32A_b C2AA H2AB_b 116(10) . . ?
C65 O12 Dy1 136.3(2) . . ?
C75 O15 Dy1 135.8(3) . . ?
O13 N19 C34 118.6(4) . . ?
O18 N19 O13 121.3(4) . . ?
O18 N19 C34 119.9(4) . . ?
C37 C22 C2AA 118.8(4) . . ?
C15 C22 C2AA 122.3(4) . . ?
C15 C22 C37 118.9(4) . . ?
Co1 O23 Dy1 106.25(11) . . ?
C59 O23 Dy1 124.3(2) . . ?
C59 O23 Co1 128.9(2) . . ?
Co1 O26 Dy1 97.42(9) . . ?
Co1 O26 Dy1 101.34(9) 2_566 . ?
Co1 O26 Co1 97.28(10) . 2_566 ?
C13 O26 Dy1 114.7(2) . . ?
C13 O26 Co1 117.3(2) . 2_566 ?
C13 O26 Co1 124.6(2) . . ?
C65 O28 Co1 124.9(2) . . ?
C58 O29 C45 117.5(3) . . ?
C68 O31 Dy1 122.6(2) . . ?
C71 O31 Dy1 113.6(2) . . ?
C71 O31 C68 116.0(3) . . ?
C0AA C34 N19 118.7(4) . . ?
C0AA C34 C4 122.8(4) . . ?
C4 C34 N19 118.5(4) . . ?
Co1 O35 Dy1 105.51(10) . 2_566 ?
C56 O35 Dy1 126.2(2) . 2_566 ?
C56 O35 Co1 108.3(2) . . ?
C22 C37 H37 120.0 . . ?
C71 C37 C22 120.1(3) . . ?
C71 C37 H37 120.0 . . ?
C34 C0AA H0AA 120.6 . . ?
C29 C0AA C34 118.7(4) . . ?
C29 C0AA H0AA 120.6 . . ?
C10 N6 C14 117.6(4) . . ?
C75 N6 C10 122.1(4) . . ?
C75 N6 C14 120.1(4) . . ?
O5 N8 C28 118.1(3) . . ?
O10 N8 O5 122.9(3) . . ?
O10 N8 C28 118.9(3) . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C43 C16 H16 120.7 . . ?
C43 C16 C56 118.6(4) . . ?
C56 C16 H16 120.7 . . ?
O2 N3 O0AA 123.8(3) . . ?
O2 N3 C43 118.8(3) . . ?
O0AA N3 C43 117.5(3) . . ?
C18 C1AA C24 118.8(4) . . ?
C25 C1AA C18 118.4(4) . . ?
C25 C1AA C24 122.8(4) . . ?
C29 C8 H8 119.3 . . ?
C77 C8 H8 119.3 . . ?
C77 C8 C29 121.4(4) . . ?
C35 N11 Dy1 112.6(2) . . ?
C62 N11 Dy1 128.8(3) . . ?
C62 N11 C35 118.5(3) . . ?
O26 C13 C2 120.5(3) . . ?
O26 C13 C35 120.1(3) . . ?
C2 C13 C35 119.4(3) . . ?
C22 C15 H15 119.0 . . ?
C22 C15 C49 122.0(4) . . ?
C49 C15 H15 119.0 . . ?
C1AA C18 H18 119.3 . . ?
C58 C18 C1AA 121.4(4) . . ?
C58 C18 H18 119.3 . . ?
C40 N1 Co1 128.4(3) . . ?
C40 N1 C64 122.6(3) . . ?
C64 N1 Co1 109.0(2) . . ?
C35 C1 H1 119.2 . . ?
C41 C1 H1 119.2 . . ?
C41 C1 C35 121.6(4) . . ?
C1AA C24 H24A 108.5 . . ?
C1AA C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C69 C24 C1AA 115.1(4) . . ?
C69 C24 H24A 108.5 . . ?
C69 C24 H24B 108.5 . . ?
C1AA C25 H25 119.2 . . ?
C1AA C25 C51 121.6(4) . . ?
C51 C25 H25 119.2 . . ?
C2 C28 N8 118.5(3) . . ?
C41 C28 N8 118.4(3) . . ?
C41 C28 C2 123.1(3) . . ?
C0AA C29 C8 119.2(3) . . ?
C0AA C29 C65 119.4(3) . . ?
C8 C29 C65 121.4(3) . . ?
C2AA C32_a H32_a 100.9 . . ?
C9_a C32_a C2AA 158.2(13) . . ?
C9_a C32_a H32_a 100.9 . . ?
C13 C2 H2 120.7 . . ?
C28 C2 C13 118.5(3) . . ?
C28 C2 H2 120.7 . . ?
C13 C35 N11 116.1(3) . . ?
C1 C35 N11 124.1(3) . . ?
C1 C35 C13 119.7(3) . . ?
C34 C4 H4 120.8 . . ?
C34 C4 C77 118.3(4) . . ?
C77 C4 H4 120.8 . . ?
N1 C40 H40 117.4 . . ?
N1 C40 C49 125.2(3) . . ?
C49 C40 H40 117.4 . . ?
C1 C41 C28 117.5(3) . . ?
C1 C41 H41 121.2 . . ?
C28 C41 H41 121.2 . . ?
C16 C43 N3 118.1(3) . . ?
C73 C43 C16 123.8(3) . . ?
C73 C43 N3 118.1(3) . . ?
O29 C45 H45A 109.5 . . ?
O29 C45 H45B 109.5 . . ?
O29 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C47 C51 123.2(3) . . ?
O4 C47 C58 119.7(4) . . ?
C51 C47 C58 117.1(4) . . ?
C15 C49 C40 117.6(3) . . ?
C59 C49 C15 118.8(3) . . ?
C59 C49 C40 123.6(3) . . ?
C25 C51 C62 117.4(4) . . ?
C47 C51 C25 119.9(4) . . ?
C47 C51 C62 122.7(4) . . ?
C64 C54 H54 119.7 . . ?
C73 C54 H54 119.7 . . ?
C73 C54 C64 120.6(4) . . ?
O35 C56 C16 121.6(3) . . ?
O35 C56 C64 120.0(3) . . ?
C16 C56 C64 118.4(3) . . ?
O29 C58 C47 112.4(3) . . ?
C18 C58 O29 126.2(3) . . ?
C18 C58 C47 121.4(4) . . ?
O23 C59 C49 125.0(3) . . ?
O23 C59 C71 116.3(3) . . ?
C49 C59 C71 118.7(3) . . ?
N11 C62 C51 127.4(4) . . ?
N11 C62 H62 116.3 . . ?
C51 C62 H62 116.3 . . ?
N1 C64 C56 114.3(3) . . ?
C54 C64 N1 124.9(3) . . ?
C54 C64 C56 120.7(3) . . ?
O12 C65 C29 116.7(3) . . ?
O28 C65 O12 126.6(3) . . ?
O28 C65 C29 116.8(3) . . ?
O31 C68 H68A 109.5 . . ?
O31 C68 H68B 109.5 . . ?
O31 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C24 C69 H69 116.9 . . ?
C79 C69 C24 126.1(6) . . ?
C79 C69 H69 116.9 . . ?
O31 C71 C59 113.2(3) . . ?
C37 C71 O31 125.3(3) . . ?
C37 C71 C59 121.5(4) . . ?
C43 C73 C54 118.0(4) . . ?
C43 C73 H73 121.0 . . ?
C54 C73 H73 121.0 . . ?
O15 C75 N6 125.2(4) . . ?
O15 C75 H75 117.4 . . ?
N6 C75 H75 117.4 . . ?
C8 C77 C4 119.4(4) . . ?
C8 C77 H77 120.3 . . ?
C4 C77 H77 120.3 . . ?
C69 C79 H79A 120.0 . . ?
C69 C79 H79B 120.0 . . ?
H79A C79 H79B 120.0 . . ?
C32_a C9_a H9A_a 120.0 . . ?
C32_a C9_a H9B_a 120.0 . . ?
H9A_a C9_a H9B_a 120.0 . . ?
C2AA C32A_b H32A_b 103.7 . . ?
C9A_b C32A_b C2AA 152.5(14) . . ?
C9A_b C32A_b H32A_b 103.7 . . ?
C32A_b C9A_b H9AA_b 120.0 . . ?
C32A_b C9A_b H9AB_b 120.0 . . ?
H9AA_b C9A_b H9AB_b 120.0 . . ?
C3 N2 C6 131.7(11) . . ?
C7 N2 C3 128.5(13) . . ?
C7 N2 C6 95.6(11) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 N2 138.2(17) . . ?
O1 C7 H7 110.9 . . ?
N2 C7 H7 110.9 . . ?

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
Dy1 O4 C47 C51 -0.9(7) . . . . ?
Dy1 O4 C47 C58 178.6(3) . . . . ?
Dy1 O12 C65 O28 -19.9(6) . . . . ?
Dy1 O12 C65 C29 159.2(2) . . . . ?
Dy1 O15 C75 N6 -166.6(3) . . . . ?
Dy1 O23 C59 C49 -158.2(3) . . . . ?
Dy1 O23 C59 C71 22.4(4) . . . . ?
Dy1 O26 C13 C2 153.0(3) . . . . ?
Dy1 O26 C13 C35 -26.0(4) . . . . ?
Dy1 O31 C71 C37 159.0(3) . . . . ?
Dy1 O31 C71 C59 -22.6(4) . . . . ?
Dy1 O35 C56 C16 75.6(4) 2_566 . . . ?
Dy1 O35 C56 C64 -105.1(3) 2_566 . . . ?
Dy1 N11 C35 C13 19.2(4) . . . . ?
Dy1 N11 C35 C1 -157.8(3) . . . . ?
Dy1 N11 C62 C51 -0.3(6) . . . . ?
Co1 O23 C59 C49 12.3(5) . . . . ?
Co1 O23 C59 C71 -167.0(2) . . . . ?
Co1 O26 C13 C2 33.6(4) . . . . ?
Co1 O26 C13 C2 -88.3(3) 2_566 . . . ?
Co1 O26 C13 C35 -145.3(3) . . . . ?
Co1 O26 C13 C35 92.8(3) 2_566 . . . ?
Co1 O28 C65 O12 15.9(5) . . . . ?
Co1 O28 C65 C29 -163.2(2) . . . . ?
Co1 O35 C56 C16 -158.1(3) . . . . ?
Co1 O35 C56 C64 21.1(4) . . . . ?
Co1 N1 C40 C49 1.2(6) . . . . ?
Co1 N1 C64 C54 158.7(3) . . . . ?
Co1 N1 C64 C56 -18.2(4) . . . . ?
O2 N3 C43 C16 -23.3(6) . . . . ?
O2 N3 C43 C73 157.8(4) . . . . ?
O4 C47 C51 C25 -174.8(4) . . . . ?
O4 C47 C51 C62 4.6(6) . . . . ?
O4 C47 C58 O29 -3.2(5) . . . . ?
O4 C47 C58 C18 174.6(4) . . . . ?
O5 N8 C28 C2 168.7(4) . . . . ?
O5 N8 C28 C41 -11.1(5) . . . . ?
C2AA C22 C37 C71 177.1(4) . . . . ?
C2AA C22 C15 C49 -177.7(4) . . . . ?
O10 N8 C28 C2 -10.1(5) . . . . ?
O10 N8 C28 C41 170.0(4) . . . . ?
O13 N19 C34 C0AA 7.5(8) . . . . ?
O13 N19 C34 C4 -172.9(6) . . . . ?
O18 N19 C34 C0AA -176.4(5) . . . . ?
O18 N19 C34 C4 3.2(8) . . . . ?
N19 C34 C0AA C29 -177.2(4) . . . . ?
N19 C34 C4 C77 179.3(4) . . . . ?
C22 C2AA C32_a C9_a -164(3) . . . . ?
C22 C2AA C32A_b C9A_b 132(3) . . . . ?
C22 C37 C71 O31 178.1(4) . . . . ?
C22 C37 C71 C59 -0.2(6) . . . . ?
C22 C15 C49 C40 -177.7(4) . . . . ?
C22 C15 C49 C59 1.4(6) . . . . ?
O23 C59 C71 O31 3.4(5) . . . . ?
O23 C59 C71 C37 -178.1(3) . . . . ?
O26 C13 C2 C28 177.1(3) . . . . ?
O26 C13 C35 N11 3.8(5) . . . . ?
O26 C13 C35 C1 -179.0(3) . . . . ?
C34 C0AA C29 C8 -1.9(6) . . . . ?
C34 C0AA C29 C65 178.2(4) . . . . ?
C34 C4 C77 C8 -2.3(7) . . . . ?
O35 C56 C64 N1 -2.1(5) . . . . ?
O35 C56 C64 C54 -179.1(4) . . . . ?
C37 C22 C15 C49 0.8(6) . . . . ?
O0AA N3 C43 C16 156.8(4) . . . . ?
O0AA N3 C43 C73 -22.1(6) . . . . ?
C0AA C34 C4 C77 -1.2(7) . . . . ?
C0AA C29 C65 O12 -138.5(4) . . . . ?
C0AA C29 C65 O28 40.7(5) . . . . ?
N8 C28 C2 C13 -177.6(3) . . . . ?
N8 C28 C41 C1 -178.7(3) . . . . ?
C10 N6 C75 O15 2.8(7) . . . . ?
C14 N6 C75 O15 -172.7(4) . . . . ?
C16 C43 C73 C54 -0.4(7) . . . . ?
C16 C56 C64 N1 177.1(3) . . . . ?
C16 C56 C64 C54 0.2(6) . . . . ?
N3 C43 C73 C54 178.5(4) . . . . ?
C1AA C18 C58 O29 179.7(4) . . . . ?
C1AA C18 C58 C47 2.2(6) . . . . ?
C1AA C24 C69 C79 -111.3(6) . . . . ?
C1AA C25 C51 C47 -2.0(6) . . . . ?
C1AA C25 C51 C62 178.5(4) . . . . ?
C8 C29 C65 O12 41.6(5) . . . . ?
C8 C29 C65 O28 -139.2(4) . . . . ?
C15 C22 C37 C71 -1.4(6) . . . . ?
C15 C49 C59 O23 177.6(3) . . . . ?
C15 C49 C59 C71 -3.0(5) . . . . ?
C18 C1AA C24 C69 -172.3(4) . . . . ?
C18 C1AA C25 C51 -1.8(6) . . . . ?
N1 C40 C49 C15 175.4(4) . . . . ?
N1 C40 C49 C59 -3.7(6) . . . . ?
C24 C1AA C18 C58 -174.9(4) . . . . ?
C24 C1AA C25 C51 174.7(4) . . . . ?
C25 C1AA C18 C58 1.7(6) . . . . ?
C25 C1AA C24 C69 11.2(6) . . . . ?
C25 C51 C62 N11 175.6(4) . . . . ?
C29 C8 C77 C4 3.6(7) . . . . ?
C32_a C2AA C22 C37 -76.6(7) . . . . ?
C32_a C2AA C22 C15 101.9(7) . . . . ?
C32_a C2AA C32A_b C9A_b -126(4) . . . . ?
C2 C13 C35 N11 -175.1(3) . . . . ?
C2 C13 C35 C1 2.0(5) . . . . ?
C2 C28 C41 C1 1.5(6) . . . . ?
C35 N11 C62 C51 -177.1(4) . . . . ?
C35 C13 C2 C28 -3.9(5) . . . . ?
C35 C1 C41 C28 -3.4(6) . . . . ?
C4 C34 C0AA C29 3.3(6) . . . . ?
C40 N1 C64 C54 -19.0(6) . . . . ?
C40 N1 C64 C56 164.1(4) . . . . ?
C40 C49 C59 O23 -3.3(6) . . . . ?
C40 C49 C59 C71 176.1(3) . . . . ?
C41 C1 C35 N11 178.7(3) . . . . ?
C41 C1 C35 C13 1.8(6) . . . . ?
C41 C28 C2 C13 2.2(5) . . . . ?
C43 C16 C56 O35 176.8(3) . . . . ?
C43 C16 C56 C64 -2.5(5) . . . . ?
C45 O29 C58 C18 6.6(6) . . . . ?
C45 O29 C58 C47 -175.7(4) . . . . ?
C47 C51 C62 N11 -3.9(6) . . . . ?
C49 C59 C71 O31 -176.0(3) . . . . ?
C49 C59 C71 C37 2.4(5) . . . . ?
C51 C47 C58 O29 176.3(3) . . . . ?
C51 C47 C58 C18 -5.9(6) . . . . ?
C56 C16 C43 N3 -176.2(4) . . . . ?
C56 C16 C43 C73 2.7(6) . . . . ?
C58 C47 C51 C25 5.7(5) . . . . ?
C58 C47 C51 C62 -174.8(4) . . . . ?
C62 N11 C35 C13 -163.5(3) . . . . ?
C62 N11 C35 C1 19.5(5) . . . . ?
C64 N1 C40 C49 178.4(3) . . . . ?
C64 C54 C73 C43 -2.1(7) . . . . ?
C68 O31 C71 C37 8.9(5) . . . . ?
C68 O31 C71 C59 -172.7(3) . . . . ?
C73 C54 C64 N1 -174.5(4) . . . . ?
C73 C54 C64 C56 2.2(6) . . . . ?
C77 C8 C29 C0AA -1.5(6) . . . . ?
C77 C8 C29 C65 178.4(4) . . . . ?
C32A_b C2AA C22 C37 -56.1(7) . . . . ?
C32A_b C2AA C22 C15 122.4(6) . . . . ?
C32A_b C2AA C32_a C9_a 110(5) . . . . ?
C3 N2 C7 O1 77(3) . . . . ?
C6 N2 C7 O1 -81(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_20_CCDC_1406236
_database_code_depnum_ccdc_archive 'CCDC 1406236'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2015-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.06 svn.r3119 for OlexSys, GUI svn.r4979)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C81 H69 Dy3 N24 O60'
_chemical_formula_sum            'C81 H69 Dy3 N24 O60'
_chemical_formula_weight         2826.10
_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'
Dy Dy -0.1892 4.4098 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5657(12)
_cell_length_b                   17.6842(12)
_cell_length_c                   18.4698(13)
_cell_angle_alpha                81.572(2)
_cell_angle_beta                 80.148(2)
_cell_angle_gamma                83.020(2)
_cell_volume                     5247.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2802
_exptl_crystal_size_max          0.13
_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  0.0367
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76415
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21515
_reflns_number_total             23648
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.105
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         23648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+11.8159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C6)
Uanis(O10) = Uanis(C4) = Uanis(N0AA) = Uanis(C9) = Uanis(C6)
Uanis(O5) = Uanis(O3) = Uanis(N3)
3.a Aromatic/amide H refined with riding coordinates:
 C124(H124), C12(H12), C34(H34), C40(H40), C22(H22), C29(H29), C35(H35),
 C42(H42), C45(H45), C50(H50), C53(H53), C56(H56), C63(H63), C85(H85), C89(H89),
  C91(H91), C94(H94), C96(H96), C105(H105), C108(H108), C110(H110), C112(H112),
 C113(H113), C116(H116), C123(H123), C126(H126), C131(H131), C142(H142),
 C143(H143), C145(H145), C156(H156), C158(H158), C4(H4)
3.b Idealised Me refined as rotating group:
 C114(H11A,H11B,H11C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C2(H2A,H2B,H2C), C44(H44A,H44B,H44C), C79(H79A,H79B,H79C), C87(H87A,
 H87B,H87C), C138(H13A,H13B,H13C), C140(H14A,H14B,H14C), C6(H6A,H6B,H6C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.04821(2) 1.10611(2) -0.44692(2) 0.01657(4) Uani 1 1 d . . . . .
Dy3 Dy -0.43768(2) 1.41645(2) -0.07622(2) 0.01562(4) Uani 1 1 d . . . . .
Dy5 Dy -0.23354(2) 1.28154(2) -0.24946(2) 0.01654(4) Uani 1 1 d . . . . .
O1 O -0.34407(14) 1.30923(12) -0.07408(12) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.12060(13) 0.93304(12) -0.46770(12) 0.0207(4) Uani 1 1 d . . . . .
O5 O -0.18767(18) 0.89646(16) 0.01955(17) 0.0433(4) Uani 1 1 d . . . . .
O8 O -0.40572(18) 0.93326(16) -0.47519(18) 0.0426(7) Uani 1 1 d . . . . .
O9 O 0.29668(18) 1.23322(18) -0.87220(16) 0.0429(7) Uani 1 1 d . . . . .
O12 O -0.50104(13) 1.65667(12) -0.03638(12) 0.0213(4) Uani 1 1 d . . . . .
O13 O -0.15701(14) 1.36090(14) -0.34321(13) 0.0264(5) Uani 1 1 d . . . . .
O16 O 0.23501(16) 1.13352(16) -0.25679(16) 0.0372(6) Uani 1 1 d . . . . .
O18 O -0.10081(17) 1.03931(16) 0.04708(15) 0.0388(6) Uani 1 1 d . . . . .
O19 O -0.70389(19) 1.5228(2) -0.27902(19) 0.0596(10) Uani 1 1 d . . . . .
O22 O -0.23941(15) 1.22948(14) -0.12139(13) 0.0283(5) Uani 1 1 d . . . . .
O23 O -0.17927(13) 1.16590(13) -0.41833(13) 0.0234(5) Uani 1 1 d . . . . .
O26 O -0.45477(13) 1.54780(12) -0.08389(12) 0.0212(4) Uani 1 1 d . . . . .
O28 O -0.50918(18) 1.89876(15) -0.20885(16) 0.0413(7) Uani 1 1 d . . . . .
O30 O -0.50083(15) 1.31285(14) -0.11413(14) 0.0304(5) Uani 1 1 d . . . . .
O31 O -0.14602(17) 1.02811(15) 0.16515(15) 0.0364(6) Uani 1 1 d . . . . .
O34 O 0.0798(2) 1.5837(2) -0.2929(3) 0.0796(14) Uani 1 1 d . . . . .
O35 O -0.1027(2) 1.6025(2) 0.1961(2) 0.0672(11) Uani 1 1 d . . . . .
O38 O -0.7330(2) 1.4854(3) -0.3780(2) 0.0712(12) Uani 1 1 d . . . . .
O40 O 0.3401(2) 1.06116(19) -0.22192(19) 0.0537(9) Uani 1 1 d . . . . .
O42 O -0.06325(14) 1.21780(13) -0.53670(14) 0.0265(5) Uani 1 1 d . . . . .
O44 O -0.21413(13) 1.38222(13) -0.18901(13) 0.0236(5) Uani 1 1 d . . . . .
O46 O -0.5136(2) 1.3876(2) -0.55652(18) 0.0567(9) Uani 1 1 d . . . . .
O48 O -0.43749(14) 1.43779(13) -0.20298(12) 0.0246(5) Uani 1 1 d . . . . .
O49 O -0.18520(17) 1.66417(16) -0.03180(16) 0.0389(6) Uani 1 1 d . . . . .
O51 O -0.3916(2) 1.3645(3) -0.53074(19) 0.0695(12) Uani 1 1 d . . . . .
O54 O 0.03131(17) 1.49275(19) -0.33326(17) 0.0450(7) Uani 1 1 d . . . . .
O55 O -0.41972(13) 1.54695(13) 0.07639(13) 0.0227(5) Uani 1 1 d . . . . .
O57 O 0.05724(13) 1.02278(13) -0.39665(12) 0.0210(4) Uani 1 1 d . . . . .
O59 O -0.09029(13) 1.25986(13) -0.22528(13) 0.0246(5) Uani 1 1 d . . . . .
O61 O -0.18790(14) 1.15265(12) -0.25246(13) 0.0234(5) Uani 1 1 d . . . . .
O64 O -0.33011(17) 1.66871(16) -0.41611(14) 0.0372(6) Uani 1 1 d . . . . .
O65 O -0.55983(16) 1.24771(17) -0.38076(19) 0.0453(7) Uani 1 1 d . . . . .
O67 O 0.0916(2) 1.34996(18) -0.5953(2) 0.0625(11) Uani 1 1 d . . . . .
O70 O -0.33956(13) 1.37499(13) -0.27797(13) 0.0243(5) Uani 1 1 d . . . . .
N72 N -0.1735(2) 1.6025(2) 0.1844(2) 0.0498(10) Uani 1 1 d . . . . .
N73 N 0.02709(19) 1.5401(2) -0.2910(2) 0.0406(8) Uani 1 1 d . . . . .
O76 O -0.2331(2) 1.6423(2) 0.2123(2) 0.0683(12) Uani 1 1 d . . . . .
N78 N 0.28396(19) 1.07600(18) -0.25839(19) 0.0337(7) Uani 1 1 d . . . . .
N79 N -0.14615(18) 1.06070(17) 0.10177(17) 0.0290(6) Uani 1 1 d . . . . .
O81 O -0.10336(18) 1.73115(16) -0.1150(2) 0.0484(8) Uani 1 1 d . . . . .
O84 O 0.00119(17) 1.4119(2) 0.0318(2) 0.0575(9) Uani 1 1 d . . . . .
O85 O -0.35479(15) 1.55906(14) -0.35061(14) 0.0305(5) Uani 1 1 d . . . . .
O88 O 0.46440(15) 0.86084(17) -0.37152(18) 0.0424(7) Uani 1 1 d . . . . .
N90 N -0.35084(18) 0.95962(17) -0.45297(17) 0.0282(6) Uani 1 1 d . . . . .
O91 O -0.28169(16) 0.92696(14) -0.45018(16) 0.0350(6) Uani 1 1 d . . . . .
O94 O 0.05435(16) 0.81253(15) -0.14337(16) 0.0366(6) Uani 1 1 d . . . . .
O96 O -0.60471(16) 1.13825(18) -0.3828(2) 0.0477(8) Uani 1 1 d . . . . .
O98 O -0.34415(19) 1.23102(17) 0.26401(14) 0.0408(7) Uani 1 1 d . . . . .
O99 O 0.19417(17) 1.38845(15) -0.67470(16) 0.0376(6) Uani 1 1 d . . . . .
O102 O 0.38796(15) 0.81023(15) -0.43173(14) 0.0314(5) Uani 1 1 d . . . . .
O104 O 0.05190(13) 1.07756(13) -0.54570(12) 0.0211(4) Uani 1 1 d . . . . .
O105 O -0.26734(13) 1.25223(13) -0.36047(13) 0.0235(5) Uani 1 1 d . . . . .
N108 N 0.12874(19) 1.25825(17) -0.39111(17) 0.0294(6) Uani 1 1 d . . . . .
O109 O 0.04977(14) 1.18887(14) -0.43948(13) 0.0270(5) Uani 1 1 d . . . . .
O111 O -0.36601(18) 1.33564(16) 0.19040(15) 0.0388(6) Uani 1 1 d . . . . .
C114 C -0.0533(2) 1.4136(3) -0.4668(2) 0.0432(10) Uani 1 1 d . . . . .
H11A H -0.0360 1.4294 -0.5197 0.065 Uiso 1 1 calc GR . . . .
H11B H -0.0539 1.3576 -0.4577 0.065 Uiso 1 1 calc GR . . . .
H11C H -0.0146 1.4291 -0.4384 0.065 Uiso 1 1 calc GR . . . .
O116 O -0.40574(17) 1.90423(15) -0.29889(15) 0.0371(6) Uani 1 1 d . . . . .
O117 O -0.30671(13) 1.46376(13) -0.12777(13) 0.0249(5) Uani 1 1 d . . . . .
O120 O -0.0767(2) 1.3920(3) -0.0440(2) 0.0726(13) Uani 1 1 d . . . . .
O122 O -0.06525(13) 1.12367(12) -0.32023(12) 0.0214(4) Uani 1 1 d . . . . .
C124 C -0.16161(19) 1.02975(19) -0.14441(19) 0.0242(6) Uani 1 1 d . . . . .
H124 H -0.2069 1.0667 -0.1330 0.029 Uiso 1 1 calc R . . . .
N126 N -0.6851(2) 1.4918(3) -0.3354(2) 0.0493(10) Uani 1 1 d . . . . .
O127 O 0.0726(2) 0.86506(17) -0.25821(16) 0.0478(8) Uani 1 1 d . . . . .
N1 N 0.14924(19) 1.33934(17) -0.6439(2) 0.0347(7) Uani 1 1 d . . . . .
O3 O -0.26352(18) 1.00070(16) -0.01328(17) 0.0433(4) Uani 1 1 d . . . . .
N5 N -0.4640(2) 1.3837(2) -0.51464(18) 0.0379(7) Uani 1 1 d . . . . .
N7 N -0.45270(18) 1.86889(16) -0.25126(17) 0.0288(6) Uani 1 1 d . . . . .
O2 O -0.37370(13) 1.44091(13) 0.02088(12) 0.0215(4) Uani 1 1 d . . . . .
C12 C -0.40477(19) 1.74902(19) -0.30467(18) 0.0235(6) Uani 1 1 d . . . . .
H12 H -0.3890 1.7778 -0.3516 0.028 Uiso 1 1 calc R . . . .
N13 N -0.13600(18) 1.45026(17) -0.44354(16) 0.0286(6) Uani 1 1 d . . . . .
N15 N 0.39898(17) 0.85719(17) -0.39296(16) 0.0265(6) Uani 1 1 d . . . . .
N17 N -0.0659(2) 1.4174(3) 0.0110(2) 0.0483(10) Uani 1 1 d . . . . .
C19 C -0.2850(2) 1.25809(19) -0.06862(18) 0.0238(6) Uani 1 1 d . . . . .
N21 N 0.03635(18) 0.86135(17) -0.19401(18) 0.0301(6) Uani 1 1 d . . . . .
N24 N -0.35733(17) 1.62964(17) -0.35828(16) 0.0263(6) Uani 1 1 d . . . . .
O6 O 0.28593(19) 1.11101(18) -0.85283(16) 0.0461(7) Uani 1 1 d . . . . .
N27 N -0.6078(2) 1.2476(2) -0.1228(2) 0.0380(8) Uani 1 1 d . . . . .
N29 N -0.54933(17) 1.17903(19) -0.38655(18) 0.0320(7) Uani 1 1 d . . . . .
O32 O 0.12073(13) 0.99766(12) -0.62309(12) 0.0203(4) Uani 1 1 d . . . . .
C34 C -0.3094(2) 1.26235(19) 0.06893(18) 0.0237(6) Uani 1 1 d . . . . .
H34 H -0.3457 1.3078 0.0621 0.028 Uiso 1 1 calc R . . . .
N35 N -0.13990(19) 1.67373(18) -0.0916(2) 0.0340(7) Uani 1 1 d . . . . .
C38 C -0.0323(2) 0.92066(18) -0.17687(19) 0.0241(6) Uani 1 1 d . . . . .
C40 C -0.4504(2) 1.0689(2) -0.41884(19) 0.0256(7) Uani 1 1 d . . . . .
H40 H -0.4943 1.0421 -0.4257 0.031 Uiso 1 1 calc R . . . .
C41 C -0.44002(19) 1.78412(18) -0.24287(18) 0.0221(6) Uani 1 1 d . . . . .
N43 N 0.27275(18) 1.1751(2) -0.83339(17) 0.0326(7) Uani 1 1 d . . . . .
N2 N -0.0062(2) 1.2159(2) -0.13986(19) 0.0370(7) Uani 1 1 d . . . . .
N3 N -0.2040(2) 0.9529(2) -0.0245(2) 0.0433(4) Uani 1 1 d . . . . .
C5 C -0.3692(2) 1.03718(18) -0.42884(18) 0.0233(6) Uani 1 1 d . . . . .
C7 C -0.2079(3) 1.2892(2) -0.6613(3) 0.0427(10) Uani 1 1 d . . . . .
H7A H -0.2655 1.2792 -0.6449 0.064 Uiso 1 1 calc GR . . . .
H7B H -0.1813 1.2531 -0.6957 0.064 Uiso 1 1 calc GR . . . .
H7C H -0.2056 1.3419 -0.6864 0.064 Uiso 1 1 calc GR . . . .
C10 C -0.46507(19) 1.42199(19) -0.32027(19) 0.0240(6) Uani 1 1 d . . . . .
N14 N -0.33825(17) 1.26843(18) 0.20283(16) 0.0270(6) Uani 1 1 d . . . . .
C18 C -0.6812(3) 1.2113(3) -0.0856(3) 0.0550(13) Uani 1 1 d . . . . .
H18A H -0.6714 1.1557 -0.0870 0.082 Uiso 1 1 calc GR . . . .
H18B H -0.7280 1.2321 -0.1110 0.082 Uiso 1 1 calc GR . . . .
H18C H -0.6934 1.2217 -0.0340 0.082 Uiso 1 1 calc GR . . . .
C1 C 0.2750(2) 1.02046(19) -0.30866(18) 0.0236(6) Uani 1 1 d . . . . .
C22 C 0.18989(18) 1.12058(19) -0.71774(18) 0.0225(6) Uani 1 1 d . . . . .
H22 H 0.1998 1.0717 -0.7349 0.027 Uiso 1 1 calc R . . . .
C23 C -0.2686(2) 1.22657(19) 0.00845(18) 0.0234(6) Uani 1 1 d . . . . .
N26 N -0.16504(19) 1.27952(17) -0.59718(18) 0.0309(6) Uani 1 1 d . . . . .
C28 C 0.1335(3) 1.3088(3) -0.3368(3) 0.0467(11) Uani 1 1 d . . . . .
H28A H 0.1724 1.2844 -0.3039 0.070 Uiso 1 1 calc GR . . . .
H28B H 0.0789 1.3184 -0.3075 0.070 Uiso 1 1 calc GR . . . .
H28C H 0.1523 1.3576 -0.3624 0.070 Uiso 1 1 calc GR . . . .
C29 C 0.3402(2) 0.96561(19) -0.32451(19) 0.0257(7) Uani 1 1 d . . . . .
H29 H 0.3894 0.9630 -0.3041 0.031 Uiso 1 1 calc R . . . .
C2 C -0.1652(2) 1.5208(2) -0.4872(2) 0.0356(8) Uani 1 1 d . . . . .
H2A H -0.1301 1.5612 -0.4860 0.053 Uiso 1 1 calc GR . . . .
H2B H -0.2221 1.5370 -0.4663 0.053 Uiso 1 1 calc GR . . . .
H2C H -0.1630 1.5115 -0.5385 0.053 Uiso 1 1 calc GR . . . .
C33 C -0.46952(17) 1.61942(17) -0.08922(17) 0.0181(6) Uani 1 1 d . . . . .
C35 C 0.2133(2) 1.2558(2) -0.7368(2) 0.0280(7) Uani 1 1 d . . . . .
H35 H 0.2385 1.2980 -0.7659 0.034 Uiso 1 1 calc R . . . .
C37 C -0.40868(19) 1.41101(18) -0.26230(17) 0.0202(6) Uani 1 1 d . . . . .
C39 C -0.2036(2) 1.13038(19) 0.09079(19) 0.0248(7) Uani 1 1 d . . . . .
C42 C -0.0421(2) 0.98516(18) -0.22819(18) 0.0233(6) Uani 1 1 d . . . . .
H42 H -0.0052 0.9917 -0.2736 0.028 Uiso 1 1 calc R . . . .
C44 C 0.0121(4) 1.2163(4) -0.0651(3) 0.0730(18) Uani 1 1 d . . . . .
H44A H 0.0160 1.1636 -0.0397 0.110 Uiso 1 1 calc GR . . . .
H44B H -0.0320 1.2476 -0.0373 0.110 Uiso 1 1 calc GR . . . .
H44C H 0.0645 1.2379 -0.0683 0.110 Uiso 1 1 calc GR . . . .
C45 C -0.18646(19) 1.56045(18) -0.12905(18) 0.0229(6) Uani 1 1 d . . . . .
H45 H -0.2351 1.5666 -0.0939 0.027 Uiso 1 1 calc R . . . .
C48 C -0.10779(19) 1.04043(18) -0.21123(18) 0.0212(6) Uani 1 1 d . . . . .
C50 C -0.0836(2) 0.90802(19) -0.10984(19) 0.0249(7) Uani 1 1 d . . . . .
H50 H -0.0754 0.8632 -0.0756 0.030 Uiso 1 1 calc R . . . .
C51 C 0.11703(18) 0.97670(18) -0.41893(17) 0.0186(6) Uani 1 1 d . . . . .
C53 C -0.2673(2) 1.5483(2) 0.1202(2) 0.0296(7) Uani 1 1 d . . . . .
H53 H -0.3118 1.5802 0.1432 0.036 Uiso 1 1 calc R . . . .
C56 C 0.20204(19) 1.02595(18) -0.33749(18) 0.0212(6) Uani 1 1 d . . . . .
H56 H 0.1589 1.0649 -0.3259 0.025 Uiso 1 1 calc R . . . .
C58 C 0.1642(2) 1.26272(19) -0.6692(2) 0.0268(7) Uani 1 1 d . . . . .
C59 C 0.33004(18) 0.91493(18) -0.37141(18) 0.0215(6) Uani 1 1 d . . . . .
C62 C -0.1363(2) 1.4603(3) 0.0520(2) 0.0369(9) Uani 1 1 d . . . . .
C63 C -0.5660(2) 1.2850(2) -0.0867(2) 0.0313(7) Uani 1 1 d . . . . .
H63 H -0.5874 1.2907 -0.0365 0.038 Uiso 1 1 calc R . . . .
C66 C -0.1879(2) 1.5504(2) 0.1334(2) 0.0364(9) Uani 1 1 d . . . . .
C68 C 0.19366(18) 0.97272(17) -0.38405(16) 0.0181(6) Uani 1 1 d . . . . .
C70 C -0.1479(2) 0.9646(2) -0.09538(19) 0.0261(7) Uani 1 1 d . . . . .
C72 C -0.17357(18) 1.50025(18) -0.17174(17) 0.0211(6) Uani 1 1 d . . . . .
C75 C -0.1270(2) 1.61134(19) -0.1388(2) 0.0271(7) Uani 1 1 d . . . . .
C77 C -0.39395(19) 1.66946(19) -0.29395(18) 0.0225(6) Uani 1 1 d . . . . .
C79 C -0.1959(3) 1.3297(3) -0.5410(3) 0.0571(13) Uani 1 1 d . . . . .
H79A H -0.1920 1.3833 -0.5629 0.086 Uiso 1 1 calc GR . . . .
H79B H -0.1631 1.3176 -0.5007 0.086 Uiso 1 1 calc GR . . . .
H79C H -0.2536 1.3220 -0.5215 0.086 Uiso 1 1 calc GR . . . .
C82 C -0.46376(19) 1.1427(2) -0.39815(19) 0.0257(7) Uani 1 1 d . . . . .
C83 C -0.0462(2) 1.5456(2) -0.2324(2) 0.0286(7) Uani 1 1 d . . . . .
C85 C -0.4375(2) 1.39855(19) -0.38985(19) 0.0260(7) Uani 1 1 d . . . . .
H85 H -0.3823 1.3774 -0.4028 0.031 Uiso 1 1 calc R . . . .
C87 C 0.2039(2) 1.2380(3) -0.4406(2) 0.0405(9) Uani 1 1 d . . . . .
H87A H 0.2183 1.2829 -0.4763 0.061 Uiso 1 1 calc GR . . . .
H87B H 0.1955 1.1963 -0.4672 0.061 Uiso 1 1 calc GR . . . .
H87C H 0.2487 1.2211 -0.4117 0.061 Uiso 1 1 calc GR . . . .
C89 C -0.1208(2) 1.5070(3) 0.1002(2) 0.0391(9) Uani 1 1 d . . . . .
H89 H -0.0668 1.5093 0.1102 0.047 Uiso 1 1 calc R . . . .
C91 C 0.0584(2) 1.23173(19) -0.39422(19) 0.0253(7) Uani 1 1 d . . . . .
H91 H 0.0116 1.2463 -0.3598 0.030 Uiso 1 1 calc R . . . .
C94 C -0.46259(18) 1.74414(18) -0.17350(18) 0.0208(6) Uani 1 1 d . . . . .
H94 H -0.4877 1.7706 -0.1329 0.025 Uiso 1 1 calc R . . . .
C96 C -0.5464(2) 1.4542(2) -0.3025(2) 0.0305(7) Uani 1 1 d . . . . .
H96 H -0.5654 1.4720 -0.2559 0.037 Uiso 1 1 calc R . . . .
C98 C -0.23745(19) 1.44391(18) -0.16248(17) 0.0204(6) Uani 1 1 d . . . . .
C99 C -0.28080(19) 1.4986(2) 0.07258(18) 0.0245(7) Uani 1 1 d . . . . .
C102 C 0.14065(18) 1.13013(18) -0.64957(18) 0.0202(6) Uani 1 1 d . . . . .
C104 C -0.32023(18) 1.14923(18) -0.40016(17) 0.0199(6) Uani 1 1 d . . . . .
C105 C -0.2136(2) 1.16122(19) 0.01901(18) 0.0246(7) Uani 1 1 d . . . . .
H105 H -0.1835 1.1383 -0.0221 0.029 Uiso 1 1 calc R . . . .
C108 C -0.2146(2) 1.4537(2) 0.03808(19) 0.0286(7) Uani 1 1 d . . . . .
H108 H -0.2229 1.4192 0.0057 0.034 Uiso 1 1 calc R . . . .
C110 C -0.10221(19) 1.49169(19) -0.22352(19) 0.0250(7) Uani 1 1 d . . . . .
H110 H -0.0923 1.4499 -0.2520 0.030 Uiso 1 1 calc R . . . .
C112 C -0.2444(2) 1.1628(2) 0.15265(18) 0.0257(7) Uani 1 1 d . . . . .
H112 H -0.2377 1.1404 0.2015 0.031 Uiso 1 1 calc R . . . .
C113 C 0.12643(19) 1.20239(19) -0.62557(19) 0.0241(6) Uani 1 1 d . . . . .
H113 H 0.0916 1.2101 -0.5802 0.029 Uiso 1 1 calc R . . . .
C116 C -0.0564(2) 1.6066(2) -0.1910(2) 0.0318(8) Uani 1 1 d . . . . .
H116 H -0.0171 1.6430 -0.1981 0.038 Uiso 1 1 calc R . . . .
C117 C 0.22385(19) 1.1836(2) -0.75969(18) 0.0254(7) Uani 1 1 d . . . . .
C120 C -0.2955(2) 1.22993(19) 0.13896(18) 0.0239(6) Uani 1 1 d . . . . .
C121 C -0.36590(18) 1.49492(18) 0.05526(17) 0.0205(6) Uani 1 1 d . . . . .
C123 C -0.30400(19) 1.07526(18) -0.42002(17) 0.0215(6) Uani 1 1 d . . . . .
H123 H -0.2492 1.0514 -0.4274 0.026 Uiso 1 1 calc R . . . .
C126 C 0.25821(18) 0.91609(17) -0.40042(17) 0.0187(6) Uani 1 1 d . . . . .
H126 H 0.2528 0.8789 -0.4311 0.022 Uiso 1 1 calc R . . . .
C127 C -0.5985(2) 1.4594(2) -0.3549(2) 0.0344(8) Uani 1 1 d . . . . .
C130 C -0.24971(18) 1.19253(18) -0.39178(17) 0.0204(6) Uani 1 1 d . . . . .
C131 C -0.40127(19) 1.18349(19) -0.38794(18) 0.0225(6) Uani 1 1 d . . . . .
H131 H -0.4131 1.2334 -0.3731 0.027 Uiso 1 1 calc R . . . .
C133 C -0.12112(19) 1.11135(18) -0.26621(18) 0.0210(6) Uani 1 1 d . . . . .
C136 C -0.4929(2) 1.4069(2) -0.4400(2) 0.0298(7) Uani 1 1 d . . . . .
C138 C -0.5819(3) 1.2400(3) -0.2015(2) 0.0417(10) Uani 1 1 d . . . . .
H13A H -0.5664 1.1857 -0.2073 0.063 Uiso 1 1 calc GR . . . .
H13B H -0.5346 1.2693 -0.2209 0.063 Uiso 1 1 calc GR . . . .
H13C H -0.6275 1.2598 -0.2288 0.063 Uiso 1 1 calc GR . . . .
C140 C 0.0445(3) 1.1616(3) -0.1828(3) 0.0502(12) Uani 1 1 d . . . . .
H14A H 0.1008 1.1765 -0.1951 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.0224 1.1608 -0.2286 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.0449 1.1103 -0.1542 0.075 Uiso 1 1 calc GR . . . .
C142 C -0.1811(2) 1.42026(19) -0.38280(18) 0.0243(6) Uani 1 1 d . . . . .
H142 H -0.2346 1.4448 -0.3683 0.029 Uiso 1 1 calc R . . . .
C143 C -0.5741(2) 1.4354(2) -0.4235(2) 0.0350(8) Uani 1 1 d . . . . .
H143 H -0.6114 1.4384 -0.4578 0.042 Uiso 1 1 calc R . . . .
C145 C -0.41375(18) 1.62622(18) -0.22540(17) 0.0209(6) Uani 1 1 d . . . . .
H145 H -0.4044 1.5718 -0.2201 0.025 Uiso 1 1 calc R . . . .
C148 C 0.10119(17) 1.06312(18) -0.60222(17) 0.0191(6) Uani 1 1 d . . . . .
C149 C -0.44770(18) 1.66418(17) -0.16437(17) 0.0190(6) Uani 1 1 d . . . . .
C156 C -0.0689(2) 1.2598(2) -0.1648(2) 0.0354(9) Uani 1 1 d . . . . .
H156 H -0.0999 1.2943 -0.1331 0.043 Uiso 1 1 calc R . . . .
C158 C -0.1021(2) 1.2284(2) -0.5892(2) 0.0306(7) Uani 1 1 d . . . . .
H158 H -0.0847 1.1966 -0.6273 0.037 Uiso 1 1 calc R . . . .
O10 O -0.3570(2) 1.2167(2) -0.2145(2) 0.0714(6) Uani 1 1 d . . . . .
N0AA N -0.4106(3) 1.1013(3) -0.1519(3) 0.0714(6) Uani 1 1 d . . . . .
C4 C -0.3901(4) 1.1752(3) -0.1635(4) 0.0714(6) Uani 1 1 d . . . . .
H4 H -0.4060 1.2000 -0.1203 0.086 Uiso 1 1 calc R . . . .
C6 C -0.3847(4) 1.0573(3) -0.2178(4) 0.0714(6) Uani 1 1 d . . . . .
H6A H -0.4331 1.0528 -0.2404 0.107 Uiso 1 1 calc GR . . . .
H6B H -0.3597 1.0059 -0.2015 0.107 Uiso 1 1 calc GR . . . .
H6C H -0.3446 1.0848 -0.2543 0.107 Uiso 1 1 calc GR . . . .
C9 C -0.4545(4) 1.0691(3) -0.0840(4) 0.0714(6) Uani 1 1 d . . . . .
H9A H -0.4551 1.1025 -0.0460 0.107 Uiso 1 1 calc GR . . . .
H9B H -0.4276 1.0182 -0.0688 0.107 Uiso 1 1 calc GR . . . .
H9C H -0.5111 1.0644 -0.0904 0.107 Uiso 1 1 calc GR . . . .


_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 O4 2.361(2) 2_574 ?
Dy1 O23 2.307(2) . ?
Dy1 O42 2.403(2) . ?
Dy1 O57 2.369(2) . ?
Dy1 O104 2.316(2) . ?
Dy1 O109 2.347(2) . ?
Dy1 O122 2.370(2) . ?
Dy1 O32 2.407(2) 2_574 ?
Dy3 O1 2.299(2) . ?
Dy3 O12 2.416(2) 2_485 ?
Dy3 O26 2.292(2) . ?
Dy3 O30 2.456(2) . ?
Dy3 O48 2.316(2) . ?
Dy3 O55 2.373(2) 2_485 ?
Dy3 O117 2.411(2) . ?
Dy3 O2 2.348(2) . ?
Dy5 O13 2.355(2) . ?
Dy5 O22 2.399(2) . ?
Dy5 O44 2.316(2) . ?
Dy5 O59 2.464(2) . ?
Dy5 O61 2.318(2) . ?
Dy5 O70 2.334(2) . ?
Dy5 O105 2.358(2) . ?
Dy5 O10 2.411(4) . ?
O1 C19 1.257(4) . ?
O4 Dy1 2.361(2) 2_574 ?
O4 C51 1.259(4) . ?
O5 N3 1.226(4) . ?
O8 N90 1.224(4) . ?
O9 N43 1.229(4) . ?
O12 Dy3 2.416(2) 2_485 ?
O12 C33 1.261(4) . ?
O13 C142 1.253(4) . ?
O16 N78 1.222(4) . ?
O18 N79 1.229(4) . ?
O19 N126 1.224(5) . ?
O22 C19 1.255(4) . ?
O23 C130 1.250(4) . ?
O26 C33 1.253(4) . ?
O28 N7 1.232(4) . ?
O30 C63 1.238(4) . ?
O31 N79 1.227(4) . ?
O34 N73 1.226(5) . ?
O35 N72 1.230(4) . ?
O38 N126 1.234(5) . ?
O40 N78 1.221(4) . ?
O42 C158 1.233(4) . ?
O44 C98 1.253(4) . ?
O46 N5 1.210(4) . ?
O48 C37 1.253(4) . ?
O49 N35 1.226(4) . ?
O51 N5 1.204(5) . ?
O54 N73 1.215(5) . ?
O55 Dy3 2.373(2) 2_485 ?
O55 C121 1.257(4) . ?
O57 C51 1.256(4) . ?
O59 C156 1.229(4) . ?
O61 C133 1.258(4) . ?
O64 N24 1.231(4) . ?
O65 N29 1.224(4) . ?
O67 N1 1.210(4) . ?
O70 C37 1.251(4) . ?
N72 O76 1.225(5) . ?
N72 C66 1.475(5) . ?
N73 C83 1.485(4) . ?
N78 C1 1.483(4) . ?
N79 C39 1.475(4) . ?
O81 N35 1.231(4) . ?
O84 N17 1.225(4) . ?
O85 N24 1.232(4) . ?
O88 N15 1.227(4) . ?
N90 O91 1.224(4) . ?
N90 C5 1.485(4) . ?
O94 N21 1.227(4) . ?
O96 N29 1.221(4) . ?
O98 N14 1.218(4) . ?
O99 N1 1.224(4) . ?
O102 N15 1.221(4) . ?
O104 C148 1.248(4) . ?
O105 C130 1.257(4) . ?
N108 C28 1.455(5) . ?
N108 C87 1.454(5) . ?
N108 C91 1.321(4) . ?
O109 C91 1.243(4) . ?
O111 N14 1.225(4) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C114 N13 1.465(5) . ?
O116 N7 1.222(4) . ?
O117 C98 1.252(4) . ?
O120 N17 1.217(5) . ?
O122 C133 1.253(4) . ?
C124 H124 0.9500 . ?
C124 C48 1.396(5) . ?
C124 C70 1.378(5) . ?
N126 C127 1.482(5) . ?
O127 N21 1.230(4) . ?
N1 C58 1.477(4) . ?
O3 N3 1.228(4) . ?
N5 C136 1.481(5) . ?
N7 C41 1.477(4) . ?
O2 C121 1.252(4) . ?
C12 H12 0.9500 . ?
C12 C41 1.386(5) . ?
C12 C77 1.386(5) . ?
N13 C2 1.460(5) . ?
N13 C142 1.317(4) . ?
N15 C59 1.478(4) . ?
N17 C62 1.470(5) . ?
C19 C23 1.508(4) . ?
N21 C38 1.476(4) . ?
N24 C77 1.473(4) . ?
O6 N43 1.223(4) . ?
N27 C18 1.462(5) . ?
N27 C63 1.326(5) . ?
N27 C138 1.464(5) . ?
N29 C82 1.478(4) . ?
O32 Dy1 2.407(2) 2_574 ?
O32 C148 1.261(4) . ?
C34 H34 0.9500 . ?
C34 C23 1.396(4) . ?
C34 C120 1.381(5) . ?
N35 C75 1.478(4) . ?
C38 C42 1.384(5) . ?
C38 C50 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C5 1.386(5) . ?
C40 C82 1.393(5) . ?
C41 C94 1.384(4) . ?
N43 C117 1.478(4) . ?
N2 C44 1.464(6) . ?
N2 C140 1.435(5) . ?
N2 C156 1.325(5) . ?
N3 C70 1.474(5) . ?
C5 C123 1.384(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 N26 1.461(5) . ?
C10 C37 1.515(4) . ?
C10 C85 1.393(5) . ?
C10 C96 1.401(5) . ?
N14 C120 1.479(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C1 C29 1.383(5) . ?
C1 C56 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C102 1.399(4) . ?
C22 C117 1.381(5) . ?
C23 C105 1.394(4) . ?
N26 C79 1.450(5) . ?
N26 C158 1.308(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C59 1.377(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 C149 1.503(4) . ?
C35 H35 0.9500 . ?
C35 C58 1.382(5) . ?
C35 C117 1.385(5) . ?
C39 C105 1.387(5) . ?
C39 C112 1.386(5) . ?
C42 H42 0.9500 . ?
C42 C48 1.397(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C72 1.391(4) . ?
C45 C75 1.386(5) . ?
C48 C133 1.513(4) . ?
C50 H50 0.9500 . ?
C50 C70 1.389(5) . ?
C51 C68 1.509(4) . ?
C53 H53 0.9500 . ?
C53 C66 1.383(5) . ?
C53 C99 1.392(5) . ?
C56 H56 0.9500 . ?
C56 C68 1.398(4) . ?
C58 C113 1.384(5) . ?
C59 C126 1.383(4) . ?
C62 C89 1.374(5) . ?
C62 C108 1.386(5) . ?
C63 H63 0.9500 . ?
C66 C89 1.377(5) . ?
C68 C126 1.398(4) . ?
C72 C98 1.512(4) . ?
C72 C110 1.395(4) . ?
C75 C116 1.385(5) . ?
C77 C145 1.389(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C82 C131 1.384(5) . ?
C83 C110 1.384(5) . ?
C83 C116 1.388(5) . ?
C85 H85 0.9500 . ?
C85 C136 1.392(5) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89 0.9500 . ?
C91 H91 0.9500 . ?
C94 H94 0.9500 . ?
C94 C149 1.396(4) . ?
C96 H96 0.9500 . ?
C96 C127 1.389(5) . ?
C99 C108 1.392(5) . ?
C99 C121 1.509(4) . ?
C102 C113 1.394(4) . ?
C102 C148 1.512(4) . ?
C104 C123 1.393(4) . ?
C104 C130 1.513(4) . ?
C104 C131 1.400(4) . ?
C105 H105 0.9500 . ?
C108 H108 0.9500 . ?
C110 H110 0.9500 . ?
C112 H112 0.9500 . ?
C112 C120 1.391(5) . ?
C113 H113 0.9500 . ?
C116 H116 0.9500 . ?
C123 H123 0.9500 . ?
C126 H126 0.9500 . ?
C127 C143 1.374(6) . ?
C131 H131 0.9500 . ?
C136 C143 1.378(5) . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?
C145 H145 0.9500 . ?
C145 C149 1.396(4) . ?
C156 H156 0.9500 . ?
C158 H158 0.9500 . ?
O10 C4 1.202(7) . ?
N0AA C4 1.369(7) . ?
N0AA C6 1.512(8) . ?
N0AA C9 1.415(7) . ?
C4 H4 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
O4 Dy1 O42 75.73(8) 2_574 . ?
O4 Dy1 O57 121.07(7) 2_574 . ?
O4 Dy1 O122 140.24(8) 2_574 . ?
O4 Dy1 O32 75.82(8) 2_574 2_574 ?
O23 Dy1 O4 76.77(7) . 2_574 ?
O23 Dy1 O42 72.25(8) . . ?
O23 Dy1 O57 143.67(8) . . ?
O23 Dy1 O104 142.60(8) . . ?
O23 Dy1 O109 109.99(8) . . ?
O23 Dy1 O122 73.53(8) . . ?
O23 Dy1 O32 78.05(8) . 2_574 ?
O42 Dy1 O32 142.63(8) . 2_574 ?
O57 Dy1 O42 139.51(8) . . ?
O57 Dy1 O122 74.19(7) . . ?
O57 Dy1 O32 76.83(7) . 2_574 ?
O104 Dy1 O4 75.16(7) . 2_574 ?
O104 Dy1 O42 77.23(8) . . ?
O104 Dy1 O57 73.20(8) . . ?
O104 Dy1 O109 79.10(8) . . ?
O104 Dy1 O122 141.87(7) . . ?
O104 Dy1 O32 117.62(7) . 2_574 ?
O109 Dy1 O4 141.65(8) . 2_574 ?
O109 Dy1 O42 71.16(8) . . ?
O109 Dy1 O57 76.54(8) . . ?
O109 Dy1 O122 74.56(8) . . ?
O109 Dy1 O32 142.19(8) . 2_574 ?
O122 Dy1 O42 118.20(8) . . ?
O122 Dy1 O32 72.67(7) . 2_574 ?
O1 Dy3 O12 80.58(8) . 2_485 ?
O1 Dy3 O30 72.37(8) . . ?
O1 Dy3 O48 97.57(8) . . ?
O1 Dy3 O55 140.95(8) . 2_485 ?
O1 Dy3 O117 75.06(8) . . ?
O1 Dy3 O2 82.35(8) . . ?
O12 Dy3 O30 73.46(8) 2_485 . ?
O26 Dy3 O1 145.31(8) . . ?
O26 Dy3 O12 117.94(7) . 2_485 ?
O26 Dy3 O30 138.76(8) . . ?
O26 Dy3 O48 84.55(8) . . ?
O26 Dy3 O55 73.70(8) . 2_485 ?
O26 Dy3 O117 72.09(8) . . ?
O26 Dy3 O2 76.86(8) . . ?
O48 Dy3 O12 142.54(8) . 2_485 ?
O48 Dy3 O30 70.44(9) . . ?
O48 Dy3 O55 80.99(8) . 2_485 ?
O48 Dy3 O117 75.03(8) . . ?
O48 Dy3 O2 145.02(8) . . ?
O55 Dy3 O12 77.88(8) 2_485 2_485 ?
O55 Dy3 O30 70.46(8) 2_485 . ?
O55 Dy3 O117 139.60(8) 2_485 . ?
O117 Dy3 O12 138.10(8) . 2_485 ?
O117 Dy3 O30 127.98(8) . . ?
O2 Dy3 O12 72.23(8) . 2_485 ?
O2 Dy3 O30 140.04(8) . . ?
O2 Dy3 O55 120.47(7) . 2_485 ?
O2 Dy3 O117 71.17(8) . . ?
O13 Dy5 O22 141.28(9) . . ?
O13 Dy5 O59 73.72(8) . . ?
O13 Dy5 O105 75.73(8) . . ?
O13 Dy5 O10 145.43(12) . . ?
O22 Dy5 O59 73.52(8) . . ?
O22 Dy5 O10 72.91(12) . . ?
O44 Dy5 O13 76.99(8) . . ?
O44 Dy5 O22 74.43(8) . . ?
O44 Dy5 O59 73.62(8) . . ?
O44 Dy5 O61 138.95(8) . . ?
O44 Dy5 O70 76.71(8) . . ?
O44 Dy5 O105 143.19(8) . . ?
O44 Dy5 O10 120.56(12) . . ?
O61 Dy5 O13 111.90(8) . . ?
O61 Dy5 O22 75.85(8) . . ?
O61 Dy5 O59 71.21(8) . . ?
O61 Dy5 O70 142.90(8) . . ?
O61 Dy5 O105 75.07(8) . . ?
O61 Dy5 O10 75.62(12) . . ?
O70 Dy5 O13 81.23(8) . . ?
O70 Dy5 O22 116.25(8) . . ?
O70 Dy5 O59 144.61(8) . . ?
O70 Dy5 O105 75.11(8) . . ?
O70 Dy5 O10 75.31(12) . . ?
O105 Dy5 O22 140.17(8) . . ?
O105 Dy5 O59 120.67(7) . . ?
O105 Dy5 O10 73.93(12) . . ?
O10 Dy5 O59 137.31(11) . . ?
C19 O1 Dy3 169.6(2) . . ?
C51 O4 Dy1 144.84(19) . 2_574 ?
C33 O12 Dy3 116.72(19) . 2_485 ?
C142 O13 Dy5 129.3(2) . . ?
C19 O22 Dy5 124.7(2) . . ?
C130 O23 Dy1 170.1(2) . . ?
C33 O26 Dy3 175.6(2) . . ?
C63 O30 Dy3 129.5(2) . . ?
C158 O42 Dy1 129.3(2) . . ?
C98 O44 Dy5 153.0(2) . . ?
C37 O48 Dy3 143.1(2) . . ?
C121 O55 Dy3 138.8(2) . 2_485 ?
C51 O57 Dy1 138.0(2) . . ?
C156 O59 Dy5 125.2(2) . . ?
C133 O61 Dy5 138.6(2) . . ?
C37 O70 Dy5 152.2(2) . . ?
O35 N72 C66 117.7(4) . . ?
O76 N72 O35 124.6(4) . . ?
O76 N72 C66 117.7(3) . . ?
O34 N73 C83 117.3(4) . . ?
O54 N73 O34 124.3(3) . . ?
O54 N73 C83 118.3(3) . . ?
O16 N78 C1 117.7(3) . . ?
O40 N78 O16 124.7(3) . . ?
O40 N78 C1 117.6(3) . . ?
O18 N79 C39 118.1(3) . . ?
O31 N79 O18 124.1(3) . . ?
O31 N79 C39 117.8(3) . . ?
O8 N90 O91 124.6(3) . . ?
O8 N90 C5 117.6(3) . . ?
O91 N90 C5 117.8(3) . . ?
C148 O104 Dy1 175.2(2) . . ?
C130 O105 Dy5 130.8(2) . . ?
C87 N108 C28 117.5(3) . . ?
C91 N108 C28 120.5(3) . . ?
C91 N108 C87 121.9(3) . . ?
C91 O109 Dy1 134.9(2) . . ?
H11A C114 H11B 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
N13 C114 H11A 109.5 . . ?
N13 C114 H11B 109.5 . . ?
N13 C114 H11C 109.5 . . ?
C98 O117 Dy3 141.9(2) . . ?
C133 O122 Dy1 133.7(2) . . ?
C48 C124 H124 120.6 . . ?
C70 C124 H124 120.6 . . ?
C70 C124 C48 118.8(3) . . ?
O19 N126 O38 124.8(4) . . ?
O19 N126 C127 118.3(4) . . ?
O38 N126 C127 116.9(4) . . ?
O67 N1 O99 124.3(3) . . ?
O67 N1 C58 117.5(3) . . ?
O99 N1 C58 118.1(3) . . ?
O46 N5 C136 118.5(3) . . ?
O51 N5 O46 124.0(4) . . ?
O51 N5 C136 117.4(3) . . ?
O28 N7 C41 117.5(3) . . ?
O116 N7 O28 124.8(3) . . ?
O116 N7 C41 117.7(3) . . ?
C121 O2 Dy3 140.4(2) . . ?
C41 C12 H12 122.0 . . ?
C77 C12 H12 122.0 . . ?
C77 C12 C41 116.0(3) . . ?
C2 N13 C114 119.0(3) . . ?
C142 N13 C114 119.4(3) . . ?
C142 N13 C2 121.6(3) . . ?
O88 N15 C59 117.2(3) . . ?
O102 N15 O88 124.4(3) . . ?
O102 N15 C59 118.4(3) . . ?
O84 N17 C62 118.7(3) . . ?
O120 N17 O84 123.3(3) . . ?
O120 N17 C62 117.9(3) . . ?
O1 C19 C23 117.1(3) . . ?
O22 C19 O1 126.0(3) . . ?
O22 C19 C23 116.9(3) . . ?
O94 N21 O127 124.4(3) . . ?
O94 N21 C38 118.1(3) . . ?
O127 N21 C38 117.5(3) . . ?
O64 N24 O85 123.9(3) . . ?
O64 N24 C77 118.2(3) . . ?
O85 N24 C77 117.9(3) . . ?
C18 N27 C138 116.9(3) . . ?
C63 N27 C18 121.6(4) . . ?
C63 N27 C138 121.5(3) . . ?
O65 N29 C82 117.8(3) . . ?
O96 N29 O65 124.5(3) . . ?
O96 N29 C82 117.6(3) . . ?
C148 O32 Dy1 116.81(19) . 2_574 ?
C23 C34 H34 120.9 . . ?
C120 C34 H34 120.9 . . ?
C120 C34 C23 118.2(3) . . ?
O49 N35 O81 124.9(3) . . ?
O49 N35 C75 117.8(3) . . ?
O81 N35 C75 117.3(3) . . ?
C42 C38 N21 118.8(3) . . ?
C50 C38 N21 117.4(3) . . ?
C50 C38 C42 123.7(3) . . ?
C5 C40 H40 122.1 . . ?
C5 C40 C82 115.9(3) . . ?
C82 C40 H40 122.1 . . ?
C12 C41 N7 118.1(3) . . ?
C94 C41 N7 118.3(3) . . ?
C94 C41 C12 123.6(3) . . ?
O9 N43 C117 118.1(3) . . ?
O6 N43 O9 123.7(3) . . ?
O6 N43 C117 118.1(3) . . ?
C140 N2 C44 116.0(4) . . ?
C156 N2 C44 122.1(4) . . ?
C156 N2 C140 121.8(3) . . ?
O5 N3 O3 124.5(3) . . ?
O5 N3 C70 117.7(3) . . ?
O3 N3 C70 117.8(3) . . ?
C40 C5 N90 118.4(3) . . ?
C123 C5 N90 118.3(3) . . ?
C123 C5 C40 123.3(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N26 C7 H7A 109.5 . . ?
N26 C7 H7B 109.5 . . ?
N26 C7 H7C 109.5 . . ?
C85 C10 C37 120.7(3) . . ?
C85 C10 C96 120.1(3) . . ?
C96 C10 C37 119.2(3) . . ?
O98 N14 O111 124.5(3) . . ?
O98 N14 C120 117.9(3) . . ?
O111 N14 C120 117.7(3) . . ?
N27 C18 H18A 109.5 . . ?
N27 C18 H18B 109.5 . . ?
N27 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C1 N78 118.0(3) . . ?
C29 C1 C56 123.3(3) . . ?
C56 C1 N78 118.8(3) . . ?
C102 C22 H22 120.6 . . ?
C117 C22 H22 120.6 . . ?
C117 C22 C102 118.8(3) . . ?
C34 C23 C19 119.9(3) . . ?
C105 C23 C19 119.8(3) . . ?
C105 C23 C34 120.4(3) . . ?
C79 N26 C7 116.7(3) . . ?
C158 N26 C7 122.9(3) . . ?
C158 N26 C79 120.4(3) . . ?
N108 C28 H28A 109.5 . . ?
N108 C28 H28B 109.5 . . ?
N108 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C29 H29 121.7 . . ?
C59 C29 C1 116.6(3) . . ?
C59 C29 H29 121.7 . . ?
N13 C2 H2A 109.5 . . ?
N13 C2 H2B 109.5 . . ?
N13 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O12 C33 C149 117.7(3) . . ?
O26 C33 O12 125.0(3) . . ?
O26 C33 C149 117.4(3) . . ?
C58 C35 H35 121.9 . . ?
C58 C35 C117 116.1(3) . . ?
C117 C35 H35 121.9 . . ?
O48 C37 C10 116.0(3) . . ?
O70 C37 O48 127.1(3) . . ?
O70 C37 C10 116.9(3) . . ?
C105 C39 N79 118.5(3) . . ?
C112 C39 N79 118.5(3) . . ?
C112 C39 C105 123.0(3) . . ?
C38 C42 H42 121.0 . . ?
C38 C42 C48 118.0(3) . . ?
C48 C42 H42 121.0 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C72 C45 H45 120.7 . . ?
C75 C45 H45 120.7 . . ?
C75 C45 C72 118.7(3) . . ?
C124 C48 C42 120.2(3) . . ?
C124 C48 C133 120.1(3) . . ?
C42 C48 C133 119.6(3) . . ?
C38 C50 H50 121.9 . . ?
C38 C50 C70 116.2(3) . . ?
C70 C50 H50 121.9 . . ?
O4 C51 C68 115.7(3) . . ?
O57 C51 O4 127.2(3) . . ?
O57 C51 C68 117.1(3) . . ?
C66 C53 H53 120.7 . . ?
C66 C53 C99 118.7(3) . . ?
C99 C53 H53 120.7 . . ?
C1 C56 H56 120.8 . . ?
C1 C56 C68 118.4(3) . . ?
C68 C56 H56 120.8 . . ?
C35 C58 N1 117.8(3) . . ?
C35 C58 C113 123.4(3) . . ?
C113 C58 N1 118.7(3) . . ?
C29 C59 N15 119.1(3) . . ?
C29 C59 C126 122.9(3) . . ?
C126 C59 N15 118.0(3) . . ?
C89 C62 N17 118.2(3) . . ?
C89 C62 C108 123.4(3) . . ?
C108 C62 N17 118.4(3) . . ?
O30 C63 N27 124.4(4) . . ?
O30 C63 H63 117.8 . . ?
N27 C63 H63 117.8 . . ?
C53 C66 N72 118.9(3) . . ?
C89 C66 N72 117.9(3) . . ?
C89 C66 C53 123.3(3) . . ?
C56 C68 C51 121.1(3) . . ?
C56 C68 C126 119.6(3) . . ?
C126 C68 C51 119.2(3) . . ?
C124 C70 N3 119.3(3) . . ?
C124 C70 C50 123.0(3) . . ?
C50 C70 N3 117.6(3) . . ?
C45 C72 C98 119.9(3) . . ?
C45 C72 C110 120.4(3) . . ?
C110 C72 C98 119.7(3) . . ?
C45 C75 N35 118.3(3) . . ?
C116 C75 N35 118.7(3) . . ?
C116 C75 C45 123.0(3) . . ?
C12 C77 N24 117.9(3) . . ?
C12 C77 C145 123.1(3) . . ?
C145 C77 N24 119.0(3) . . ?
N26 C79 H79A 109.5 . . ?
N26 C79 H79B 109.5 . . ?
N26 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C40 C82 N29 118.0(3) . . ?
C131 C82 N29 118.4(3) . . ?
C131 C82 C40 123.6(3) . . ?
C110 C83 N73 118.6(3) . . ?
C110 C83 C116 123.3(3) . . ?
C116 C83 N73 118.0(3) . . ?
C10 C85 H85 120.8 . . ?
C136 C85 C10 118.4(3) . . ?
C136 C85 H85 120.8 . . ?
N108 C87 H87A 109.5 . . ?
N108 C87 H87B 109.5 . . ?
N108 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C62 C89 C66 116.3(3) . . ?
C62 C89 H89 121.9 . . ?
C66 C89 H89 121.9 . . ?
N108 C91 H91 118.0 . . ?
O109 C91 N108 123.9(3) . . ?
O109 C91 H91 118.0 . . ?
C41 C94 H94 120.7 . . ?
C41 C94 C149 118.7(3) . . ?
C149 C94 H94 120.7 . . ?
C10 C96 H96 120.8 . . ?
C127 C96 C10 118.3(3) . . ?
C127 C96 H96 120.8 . . ?
O44 C98 C72 116.1(3) . . ?
O117 C98 O44 127.8(3) . . ?
O117 C98 C72 116.1(3) . . ?
C53 C99 C108 119.8(3) . . ?
C53 C99 C121 120.9(3) . . ?
C108 C99 C121 119.2(3) . . ?
C22 C102 C148 120.7(3) . . ?
C113 C102 C22 119.8(3) . . ?
C113 C102 C148 119.5(3) . . ?
C123 C104 C130 119.6(3) . . ?
C123 C104 C131 120.3(3) . . ?
C131 C104 C130 120.0(3) . . ?
C23 C105 H105 120.7 . . ?
C39 C105 C23 118.7(3) . . ?
C39 C105 H105 120.7 . . ?
C62 C108 C99 118.5(3) . . ?
C62 C108 H108 120.8 . . ?
C99 C108 H108 120.8 . . ?
C72 C110 H110 120.9 . . ?
C83 C110 C72 118.3(3) . . ?
C83 C110 H110 120.9 . . ?
C39 C112 H112 122.0 . . ?
C39 C112 C120 116.1(3) . . ?
C120 C112 H112 122.0 . . ?
C58 C113 C102 118.6(3) . . ?
C58 C113 H113 120.7 . . ?
C102 C113 H113 120.7 . . ?
C75 C116 C83 116.3(3) . . ?
C75 C116 H116 121.9 . . ?
C83 C116 H116 121.9 . . ?
C22 C117 N43 119.3(3) . . ?
C22 C117 C35 123.2(3) . . ?
C35 C117 N43 117.4(3) . . ?
C34 C120 N14 118.1(3) . . ?
C34 C120 C112 123.5(3) . . ?
C112 C120 N14 118.4(3) . . ?
O55 C121 C99 115.9(3) . . ?
O2 C121 O55 128.2(3) . . ?
O2 C121 C99 115.8(3) . . ?
C5 C123 C104 118.8(3) . . ?
C5 C123 H123 120.6 . . ?
C104 C123 H123 120.6 . . ?
C59 C126 C68 119.2(3) . . ?
C59 C126 H126 120.4 . . ?
C68 C126 H126 120.4 . . ?
C96 C127 N126 118.3(4) . . ?
C143 C127 N126 118.4(3) . . ?
C143 C127 C96 123.3(3) . . ?
O23 C130 O105 126.3(3) . . ?
O23 C130 C104 116.2(3) . . ?
O105 C130 C104 117.4(3) . . ?
C82 C131 C104 118.1(3) . . ?
C82 C131 H131 120.9 . . ?
C104 C131 H131 120.9 . . ?
O61 C133 C48 116.0(3) . . ?
O122 C133 O61 126.4(3) . . ?
O122 C133 C48 117.6(3) . . ?
C85 C136 N5 119.0(3) . . ?
C143 C136 N5 117.8(3) . . ?
C143 C136 C85 123.2(3) . . ?
N27 C138 H13A 109.5 . . ?
N27 C138 H13B 109.5 . . ?
N27 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
N2 C140 H14A 109.5 . . ?
N2 C140 H14B 109.5 . . ?
N2 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
O13 C142 N13 123.1(3) . . ?
O13 C142 H142 118.4 . . ?
N13 C142 H142 118.4 . . ?
C127 C143 C136 116.7(3) . . ?
C127 C143 H143 121.7 . . ?
C136 C143 H143 121.7 . . ?
C77 C145 H145 120.6 . . ?
C77 C145 C149 118.9(3) . . ?
C149 C145 H145 120.6 . . ?
O104 C148 O32 125.6(3) . . ?
O104 C148 C102 116.9(3) . . ?
O32 C148 C102 117.4(3) . . ?
C94 C149 C33 119.8(3) . . ?
C94 C149 C145 119.7(3) . . ?
C145 C149 C33 120.4(3) . . ?
O59 C156 N2 125.7(3) . . ?
O59 C156 H156 117.2 . . ?
N2 C156 H156 117.2 . . ?
O42 C158 N26 125.9(3) . . ?
O42 C158 H158 117.0 . . ?
N26 C158 H158 117.0 . . ?
C4 O10 Dy5 139.7(4) . . ?
C4 N0AA C6 114.8(5) . . ?
C4 N0AA C9 122.5(6) . . ?
C9 N0AA C6 122.7(5) . . ?
O10 C4 N0AA 136.3(7) . . ?
O10 C4 H4 111.9 . . ?
N0AA C4 H4 111.9 . . ?
N0AA C6 H6A 109.5 . . ?
N0AA C6 H6B 109.5 . . ?
N0AA C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N0AA C9 H9A 109.5 . . ?
N0AA C9 H9B 109.5 . . ?
N0AA C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Dy1 O4 C51 O57 0.9(6) 2_574 . . . ?
Dy1 O4 C51 C68 -178.9(2) 2_574 . . . ?
Dy1 O42 C158 N26 116.7(4) . . . . ?
Dy1 O57 C51 O4 -36.2(5) . . . . ?
Dy1 O57 C51 C68 143.6(2) . . . . ?
Dy1 O109 C91 N108 161.6(3) . . . . ?
Dy1 O122 C133 O61 -78.4(4) . . . . ?
Dy1 O122 C133 C48 102.1(3) . . . . ?
Dy1 O32 C148 O104 5.3(4) 2_574 . . . ?
Dy1 O32 C148 C102 -174.68(19) 2_574 . . . ?
Dy3 O1 C19 O22 -113.6(12) . . . . ?
Dy3 O1 C19 C23 68.2(13) . . . . ?
Dy3 O12 C33 O26 -13.2(4) 2_485 . . . ?
Dy3 O12 C33 C149 167.02(19) 2_485 . . . ?
Dy3 O30 C63 N27 157.7(3) . . . . ?
Dy3 O48 C37 O70 -33.2(6) . . . . ?
Dy3 O48 C37 C10 145.1(3) . . . . ?
Dy3 O55 C121 O2 2.8(6) 2_485 . . . ?
Dy3 O55 C121 C99 -178.1(2) 2_485 . . . ?
Dy3 O117 C98 O44 5.5(6) . . . . ?
Dy3 O117 C98 C72 -172.7(2) . . . . ?
Dy3 O2 C121 O55 40.8(5) . . . . ?
Dy3 O2 C121 C99 -138.2(3) . . . . ?
Dy5 O13 C142 N13 -165.0(2) . . . . ?
Dy5 O22 C19 O1 13.3(5) . . . . ?
Dy5 O22 C19 C23 -168.5(2) . . . . ?
Dy5 O44 C98 O117 39.5(7) . . . . ?
Dy5 O44 C98 C72 -142.3(4) . . . . ?
Dy5 O59 C156 N2 145.6(4) . . . . ?
Dy5 O61 C133 O122 -45.8(5) . . . . ?
Dy5 O61 C133 C48 133.7(3) . . . . ?
Dy5 O70 C37 O48 44.6(7) . . . . ?
Dy5 O70 C37 C10 -133.6(4) . . . . ?
Dy5 O105 C130 O23 -64.6(5) . . . . ?
Dy5 O105 C130 C104 117.0(3) . . . . ?
Dy5 O10 C4 N0AA -114.6(8) . . . . ?
O1 C19 C23 C34 -10.1(5) . . . . ?
O1 C19 C23 C105 169.1(3) . . . . ?
O4 C51 C68 C56 170.4(3) . . . . ?
O4 C51 C68 C126 -7.7(4) . . . . ?
O5 N3 C70 C124 -176.3(3) . . . . ?
O5 N3 C70 C50 4.5(5) . . . . ?
O8 N90 C5 C40 12.4(5) . . . . ?
O8 N90 C5 C123 -165.3(3) . . . . ?
O9 N43 C117 C22 174.2(3) . . . . ?
O9 N43 C117 C35 -4.7(5) . . . . ?
O12 C33 C149 C94 0.0(4) . . . . ?
O12 C33 C149 C145 -179.0(3) . . . . ?
O16 N78 C1 C29 164.8(3) . . . . ?
O16 N78 C1 C56 -15.2(5) . . . . ?
O18 N79 C39 C105 10.3(5) . . . . ?
O18 N79 C39 C112 -168.7(3) . . . . ?
O19 N126 C127 C96 10.6(6) . . . . ?
O19 N126 C127 C143 -169.9(4) . . . . ?
O22 C19 C23 C34 171.6(3) . . . . ?
O22 C19 C23 C105 -9.3(5) . . . . ?
O26 C33 C149 C94 -179.8(3) . . . . ?
O26 C33 C149 C145 1.1(4) . . . . ?
O28 N7 C41 C12 152.7(3) . . . . ?
O28 N7 C41 C94 -28.4(4) . . . . ?
O31 N79 C39 C105 -170.4(3) . . . . ?
O31 N79 C39 C112 10.6(5) . . . . ?
O34 N73 C83 C110 -172.9(4) . . . . ?
O34 N73 C83 C116 9.4(6) . . . . ?
O35 N72 C66 C53 178.9(4) . . . . ?
O35 N72 C66 C89 -2.2(7) . . . . ?
O38 N126 C127 C96 -169.6(4) . . . . ?
O38 N126 C127 C143 9.8(6) . . . . ?
O40 N78 C1 C29 -14.8(5) . . . . ?
O40 N78 C1 C56 165.3(4) . . . . ?
O46 N5 C136 C85 176.4(4) . . . . ?
O46 N5 C136 C143 -3.1(6) . . . . ?
O49 N35 C75 C45 23.8(5) . . . . ?
O49 N35 C75 C116 -156.5(3) . . . . ?
O51 N5 C136 C85 -6.3(6) . . . . ?
O51 N5 C136 C143 174.3(4) . . . . ?
O54 N73 C83 C110 6.6(5) . . . . ?
O54 N73 C83 C116 -171.1(4) . . . . ?
O57 C51 C68 C56 -9.4(4) . . . . ?
O57 C51 C68 C126 172.5(3) . . . . ?
O64 N24 C77 C12 7.7(4) . . . . ?
O64 N24 C77 C145 -170.5(3) . . . . ?
O65 N29 C82 C40 -167.9(4) . . . . ?
O65 N29 C82 C131 12.0(5) . . . . ?
O67 N1 C58 C35 162.3(4) . . . . ?
O67 N1 C58 C113 -15.7(5) . . . . ?
N72 C66 C89 C62 -178.8(4) . . . . ?
N73 C83 C110 C72 -175.8(3) . . . . ?
N73 C83 C116 C75 177.7(3) . . . . ?
O76 N72 C66 C53 -0.7(7) . . . . ?
O76 N72 C66 C89 178.3(5) . . . . ?
N78 C1 C29 C59 -179.9(3) . . . . ?
N78 C1 C56 C68 -179.2(3) . . . . ?
N79 C39 C105 C23 179.3(3) . . . . ?
N79 C39 C112 C120 177.7(3) . . . . ?
O81 N35 C75 C45 -157.1(3) . . . . ?
O81 N35 C75 C116 22.5(5) . . . . ?
O84 N17 C62 C89 15.0(7) . . . . ?
O84 N17 C62 C108 -167.3(4) . . . . ?
O85 N24 C77 C12 -173.3(3) . . . . ?
O85 N24 C77 C145 8.5(4) . . . . ?
O88 N15 C59 C29 -4.8(5) . . . . ?
O88 N15 C59 C126 174.3(3) . . . . ?
N90 C5 C123 C104 177.6(3) . . . . ?
O91 N90 C5 C40 -168.5(3) . . . . ?
O91 N90 C5 C123 13.8(5) . . . . ?
O94 N21 C38 C42 166.0(3) . . . . ?
O94 N21 C38 C50 -14.2(5) . . . . ?
O96 N29 C82 C40 12.6(5) . . . . ?
O96 N29 C82 C131 -167.4(3) . . . . ?
O98 N14 C120 C34 160.9(3) . . . . ?
O98 N14 C120 C112 -18.5(5) . . . . ?
O99 N1 C58 C35 -15.7(5) . . . . ?
O99 N1 C58 C113 166.3(3) . . . . ?
O102 N15 C59 C29 176.6(3) . . . . ?
O102 N15 C59 C126 -4.3(4) . . . . ?
O111 N14 C120 C34 -18.4(5) . . . . ?
O111 N14 C120 C112 162.2(3) . . . . ?
C114 N13 C142 O13 -0.3(5) . . . . ?
O116 N7 C41 C12 -28.4(4) . . . . ?
O116 N7 C41 C94 150.5(3) . . . . ?
O120 N17 C62 C89 -161.9(5) . . . . ?
O120 N17 C62 C108 15.9(7) . . . . ?
C124 C48 C133 O61 -9.3(4) . . . . ?
C124 C48 C133 O122 170.2(3) . . . . ?
N126 C127 C143 C136 178.9(4) . . . . ?
O127 N21 C38 C42 -12.9(5) . . . . ?
O127 N21 C38 C50 166.9(3) . . . . ?
N1 C58 C113 C102 -180.0(3) . . . . ?
O3 N3 C70 C124 3.2(6) . . . . ?
O3 N3 C70 C50 -176.0(4) . . . . ?
N5 C136 C143 C127 -177.6(3) . . . . ?
N7 C41 C94 C149 -177.4(3) . . . . ?
C12 C41 C94 C149 1.4(5) . . . . ?
C12 C77 C145 C149 1.3(5) . . . . ?
N15 C59 C126 C68 -176.6(3) . . . . ?
N17 C62 C89 C66 175.4(4) . . . . ?
N17 C62 C108 C99 -175.2(4) . . . . ?
C19 C23 C105 C39 -175.8(3) . . . . ?
N21 C38 C42 C48 179.5(3) . . . . ?
N21 C38 C50 C70 -179.7(3) . . . . ?
N24 C77 C145 C149 179.4(3) . . . . ?
O6 N43 C117 C22 -4.6(5) . . . . ?
O6 N43 C117 C35 176.5(3) . . . . ?
N29 C82 C131 C104 -179.0(3) . . . . ?
C34 C23 C105 C39 3.4(5) . . . . ?
N35 C75 C116 C83 178.2(3) . . . . ?
C38 C42 C48 C124 -0.3(5) . . . . ?
C38 C42 C48 C133 -179.4(3) . . . . ?
C38 C50 C70 C124 0.7(5) . . . . ?
C38 C50 C70 N3 179.9(3) . . . . ?
C40 C5 C123 C104 0.0(5) . . . . ?
C40 C82 C131 C104 1.0(5) . . . . ?
C41 C12 C77 N24 179.5(3) . . . . ?
C41 C12 C77 C145 -2.4(5) . . . . ?
C41 C94 C149 C33 178.4(3) . . . . ?
C41 C94 C149 C145 -2.6(4) . . . . ?
C5 C40 C82 N29 -179.8(3) . . . . ?
C5 C40 C82 C131 0.2(5) . . . . ?
C7 N26 C158 O42 179.6(4) . . . . ?
C10 C85 C136 N5 178.8(3) . . . . ?
C10 C85 C136 C143 -1.8(5) . . . . ?
C10 C96 C127 N126 178.6(3) . . . . ?
C10 C96 C127 C143 -0.8(6) . . . . ?
C18 N27 C63 O30 175.5(4) . . . . ?
C1 C29 C59 N15 177.4(3) . . . . ?
C1 C29 C59 C126 -1.7(5) . . . . ?
C1 C56 C68 C51 -178.3(3) . . . . ?
C1 C56 C68 C126 -0.2(5) . . . . ?
C22 C102 C113 C58 -2.2(5) . . . . ?
C22 C102 C148 O104 -173.3(3) . . . . ?
C22 C102 C148 O32 6.6(4) . . . . ?
C23 C34 C120 N14 179.4(3) . . . . ?
C23 C34 C120 C112 -1.3(5) . . . . ?
C28 N108 C91 O109 179.4(4) . . . . ?
C29 C1 C56 C68 0.9(5) . . . . ?
C29 C59 C126 C68 2.5(5) . . . . ?
C2 N13 C142 O13 -178.2(3) . . . . ?
C35 C58 C113 C102 2.2(5) . . . . ?
C37 C10 C85 C136 177.3(3) . . . . ?
C37 C10 C96 C127 -176.1(3) . . . . ?
C39 C112 C120 C34 2.8(5) . . . . ?
C39 C112 C120 N14 -177.9(3) . . . . ?
C42 C38 C50 C70 0.1(5) . . . . ?
C42 C48 C133 O61 169.7(3) . . . . ?
C42 C48 C133 O122 -10.7(4) . . . . ?
C44 N2 C156 O59 -176.2(5) . . . . ?
C45 C72 C98 O44 -163.9(3) . . . . ?
C45 C72 C98 O117 14.6(4) . . . . ?
C45 C72 C110 C83 -1.7(5) . . . . ?
C45 C75 C116 C83 -2.2(6) . . . . ?
C48 C124 C70 N3 179.6(3) . . . . ?
C48 C124 C70 C50 -1.2(5) . . . . ?
C50 C38 C42 C48 -0.2(5) . . . . ?
C51 C68 C126 C59 176.8(3) . . . . ?
C53 C66 C89 C62 0.1(7) . . . . ?
C53 C99 C108 C62 -0.5(6) . . . . ?
C53 C99 C121 O55 10.9(5) . . . . ?
C53 C99 C121 O2 -169.9(3) . . . . ?
C56 C1 C29 C59 0.0(5) . . . . ?
C56 C68 C126 C59 -1.4(4) . . . . ?
C58 C35 C117 N43 177.1(3) . . . . ?
C58 C35 C117 C22 -1.8(5) . . . . ?
C66 C53 C99 C108 -1.5(6) . . . . ?
C66 C53 C99 C121 -179.0(3) . . . . ?
C70 C124 C48 C42 1.0(5) . . . . ?
C70 C124 C48 C133 -180.0(3) . . . . ?
C72 C45 C75 N35 -178.1(3) . . . . ?
C72 C45 C75 C116 2.2(5) . . . . ?
C75 C45 C72 C98 -179.8(3) . . . . ?
C75 C45 C72 C110 -0.2(5) . . . . ?
C77 C12 C41 N7 179.8(3) . . . . ?
C77 C12 C41 C94 1.0(5) . . . . ?
C77 C145 C149 C33 -179.7(3) . . . . ?
C77 C145 C149 C94 1.3(4) . . . . ?
C79 N26 C158 O42 -0.8(6) . . . . ?
C82 C40 C5 N90 -178.3(3) . . . . ?
C82 C40 C5 C123 -0.7(5) . . . . ?
C85 C10 C37 O48 176.1(3) . . . . ?
C85 C10 C37 O70 -5.4(5) . . . . ?
C85 C10 C96 C127 2.2(5) . . . . ?
C85 C136 C143 C127 3.0(6) . . . . ?
C87 N108 C91 O109 -1.1(6) . . . . ?
C89 C62 C108 C99 2.4(7) . . . . ?
C96 C10 C37 O48 -5.6(5) . . . . ?
C96 C10 C37 O70 172.9(3) . . . . ?
C96 C10 C85 C136 -0.9(5) . . . . ?
C96 C127 C143 C136 -1.7(6) . . . . ?
C98 C72 C110 C83 177.9(3) . . . . ?
C99 C53 C66 N72 -179.4(4) . . . . ?
C99 C53 C66 C89 1.7(6) . . . . ?
C102 C22 C117 N43 -177.1(3) . . . . ?
C102 C22 C117 C35 1.7(5) . . . . ?
C105 C39 C112 C120 -1.2(5) . . . . ?
C108 C62 C89 C66 -2.2(7) . . . . ?
C108 C99 C121 O55 -166.6(3) . . . . ?
C108 C99 C121 O2 12.5(5) . . . . ?
C110 C72 C98 O44 16.5(4) . . . . ?
C110 C72 C98 O117 -165.0(3) . . . . ?
C110 C83 C116 C75 0.1(6) . . . . ?
C112 C39 C105 C23 -1.8(5) . . . . ?
C113 C102 C148 O104 5.4(4) . . . . ?
C113 C102 C148 O32 -174.6(3) . . . . ?
C116 C83 C110 C72 1.7(6) . . . . ?
C117 C22 C102 C113 0.4(5) . . . . ?
C117 C22 C102 C148 179.1(3) . . . . ?
C117 C35 C58 N1 -178.1(3) . . . . ?
C117 C35 C58 C113 -0.2(5) . . . . ?
C120 C34 C23 C19 177.2(3) . . . . ?
C120 C34 C23 C105 -1.9(5) . . . . ?
C121 C99 C108 C62 177.1(3) . . . . ?
C123 C104 C130 O23 14.7(4) . . . . ?
C123 C104 C130 O105 -166.7(3) . . . . ?
C123 C104 C131 C82 -1.7(5) . . . . ?
C130 C104 C123 C5 -178.7(3) . . . . ?
C130 C104 C131 C82 178.3(3) . . . . ?
C131 C104 C123 C5 1.3(5) . . . . ?
C131 C104 C130 O23 -165.3(3) . . . . ?
C131 C104 C130 O105 13.2(4) . . . . ?
C138 N27 C63 O30 -3.6(6) . . . . ?
C140 N2 C156 O59 -0.4(7) . . . . ?
C148 C102 C113 C58 179.0(3) . . . . ?
C6 N0AA C4 O10 1.8(11) . . . . ?
C9 N0AA C4 O10 -176.8(7) . . . . ?

_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_21_CCDC_1406237
_database_code_depnum_ccdc_archive 'CCDC 1406237'
_audit_update_record             
;
2015-11-15 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;
_audit_creation_date             2014-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C84 H70 Dy2 N12 Ni2 O31), 3(C3 H7 N O), C4 H10 O'
_chemical_formula_sum            'C181 H171 Dy4 N27 Ni4 O66'
_chemical_formula_weight         4665.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         C80H60N8O20Ni2Dy2
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'
Dy Dy -0.1892 4.4098 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1586(6)
_cell_length_b                   17.2590(7)
_cell_length_c                   22.3936(8)
_cell_angle_alpha                98.527(3)
_cell_angle_beta                 98.268(3)
_cell_angle_gamma                111.403(4)
_cell_volume                     4920.7(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10941
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.1600
_cell_measurement_theta_min      3.7600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33792
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.414
_diffrn_reflns_theta_min         3.357
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -82.00   11.00   1.0000   15.1400
omega____ theta____ kappa____ phi______ frames
    -      -16.1295  -77.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   51.00   1.0000   15.1400
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   48.00   1.0000   15.1400
omega____ theta____ kappa____ phi______ frames
    -      -16.1295   77.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega   -3.00   47.00   1.0000   15.1400
omega____ theta____ kappa____ phi______ frames
    -       16.7545  -99.0000 -150.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0028415000
_diffrn_orient_matrix_UB_12      -0.0061424000
_diffrn_orient_matrix_UB_13      0.0307271000
_diffrn_orient_matrix_UB_21      0.0092465000
_diffrn_orient_matrix_UB_22      -0.0373109000
_diffrn_orient_matrix_UB_23      -0.0090075000
_diffrn_orient_matrix_UB_31      0.0542397000
_diffrn_orient_matrix_UB_32      0.0248144000
_diffrn_orient_matrix_UB_33      0.0070862000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17058
_reflns_number_total             21989
_reflns_odcompleteness_completeness 98.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         21989
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+2.4718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1096
_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
 C98-C97
 1.53 with sigma of 0.02
 C96-C95
 1.53 with sigma of 0.02
 C96-O24
 1.43 with sigma of 0.02
 O24-C97
 1.43 with sigma of 0.02
 C91-N14
 1.46 with sigma of 0.02
 N6-C94
 1.46 with sigma of 0.02
 N6-C64
 1.46 with sigma of 0.02
 N8-C93
 1.46 with sigma of 0.02
 N8-C70
 1.46 with sigma of 0.02
3. Restrained planarity
 O34, C90, N14, C91, C92
 with sigma of 0.1
 O26, C68, N8, C70, C69
 with sigma of 0.1
 O26, C68, N8, C69, C93
 with sigma of 0.1
 O17, C62, N6, C63, C64
 with sigma of 0.1
 C62, O17, N6, C94, C63
 with sigma of 0.1
4. Others
 Fixed Sof: C94(0.5) H94A(0.5) H94B(0.5) H94C(0.5) C70(0.5) H70A(0.5)
 H70B(0.5) H70C(0.5) C92(0.5) H92A(0.5) H92B(0.5) H92C(0.5) N14(0.5) C90(0.5)
 H90(0.5) O34(0.5) C91(0.5) H91A(0.5) H91B(0.5) H91C(0.5) O24(0.5) C97(0.5)
 H97A(0.5) H97B(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) C98(0.5) H24(0.5) H98A(0.5) H98B(0.5) C64(0.5) H64A(0.5) H64B(0.5)
 H64C(0.5) C93(0.5) H93A(0.5) H93B(0.5) H93C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C96(H96A,H96B)
5.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C53(H53), C35(H35), C46(H46), C10(H10), C17(H17), C8(H8), C12(H12),
 C26(H26), C3(H3), C28(H28), C13(H13), C75(H75), C61(H61), C33(H33), C32(H32),
 C87(H87), C48(H48), C5(H5), C57(H57), C14(H14), C4(H4), C15(H15), C49(H49),
 C50(H50), C21(H21), C31(H31), C79(H79), C39(H39), C51(H51), C59(H59), C77(H77),
  C41(H41), C30(H30), C22(H22), C86(H86), C62(H62), C65(H65), C82(H82),
 C23(H23), C40(H40), C84(H84), C68(H68), C90(H90)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C69(H69A,H69B,H69C), C63(H63A,H63B,H63C), C94(H94A,
 H94B,H94C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C92(H92A,H92B,H92C),
 C67(H67A,H67B,H67C), C91(H91A,H91B,H91C), C95(H95A,H95B,H95C), C98(H24,H98A,
 H98B), C64(H64A,H64B,H64C), C93(H93A,H93B,H93C)
;
_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
Dy1 Dy 0.71355(2) 0.37251(2) 0.72616(2) 0.02169(6) Uani 1 1 d . . . . .
Dy2 Dy 0.28241(2) 0.14472(2) 0.75201(2) 0.02278(6) Uani 1 1 d . . . . .
Ni2 Ni 0.51747(4) 0.32435(3) 0.80214(2) 0.02043(11) Uani 1 1 d . . . . .
Ni1 Ni 0.48752(4) 0.19215(3) 0.68406(2) 0.01975(11) Uani 1 1 d . . . . .
O7 O 0.4708(2) 0.19208(16) 0.77614(12) 0.0216(6) Uani 1 1 d . . . . .
O1 O 0.5337(2) 0.31963(18) 0.71292(13) 0.0213(6) Uani 1 1 d . . . . .
O10 O 0.64465(19) 0.22424(16) 0.68677(12) 0.0214(6) Uani 1 1 d . . . . .
O9 O 0.3379(2) 0.17641(17) 0.66611(12) 0.0243(6) Uani 1 1 d . . . . .
O28 O 0.4561(2) 0.06536(17) 0.67630(12) 0.0247(6) Uani 1 1 d . . . . .
O18 O 0.8287(2) 0.36377(19) 0.66740(13) 0.0305(7) Uani 1 1 d . . . . .
O3 O 0.6703(2) 0.34679(17) 0.81773(12) 0.0233(6) Uani 1 1 d . . . . .
O27 O 0.3249(2) 0.02551(17) 0.72617(13) 0.0271(7) Uani 1 1 d . . . . .
O12 O 0.6747(2) 0.49257(18) 0.76591(14) 0.0302(7) Uani 1 1 d . . . . .
O11 O 0.5405(2) 0.44918(17) 0.81345(13) 0.0268(6) Uani 1 1 d . . . . .
O4 O 0.3596(2) 0.29006(17) 0.79977(12) 0.0229(6) Uani 1 1 d . . . . .
O8 O 0.1838(2) 0.21307(19) 0.68436(13) 0.0296(7) Uani 1 1 d . . . . .
O6 O 0.1599(2) 0.12998(19) 0.80477(13) 0.0324(7) Uani 1 1 d . . . . .
O2 O 0.8303(2) 0.31982(19) 0.79961(13) 0.0285(7) Uani 1 1 d . . . . .
O25 O 0.6771(3) 0.4326(2) 0.64353(14) 0.0383(8) Uani 1 1 d . . . . .
O33 O 0.1338(2) 0.0380(2) 0.68055(15) 0.0386(8) Uani 1 1 d . . . . .
N3 N 0.4849(3) 0.1816(2) 0.59334(15) 0.0242(7) Uani 1 1 d . . . . .
N1 N 0.5226(2) 0.3352(2) 0.89294(15) 0.0225(7) Uani 1 1 d . . . . .
O17 O 0.8672(3) 0.4902(2) 0.77901(16) 0.0443(9) Uani 1 1 d . . . . .
N2 N 0.3524(3) 0.1309(2) 0.85541(16) 0.0250(8) Uani 1 1 d . . . . .
O19 O 0.9742(2) 0.3503(2) 0.64879(15) 0.0452(9) Uani 1 1 d . . . . .
O5 O -0.0224(3) 0.1415(2) 0.82655(16) 0.0432(8) Uani 1 1 d . . . . .
C36 C 0.5062(3) 0.1492(2) 0.81462(18) 0.0214(8) Uani 1 1 d . . . . .
C54 C 0.6501(3) 0.1806(2) 0.63305(18) 0.0216(8) Uani 1 1 d . . . . .
C27 C 0.4457(3) 0.1174(3) 0.85794(19) 0.0250(9) Uani 1 1 d . . . . .
O16 O 0.4152(3) 0.6497(3) 0.90798(18) 0.0564(11) Uani 1 1 d . . . . .
C45 C 0.5677(3) 0.1595(2) 0.58020(18) 0.0221(9) Uani 1 1 d . . . . .
C43 C 0.2957(3) 0.2017(3) 0.62018(19) 0.0255(9) Uani 1 1 d . . . . .
C18 C 0.3510(3) 0.3262(2) 0.85539(18) 0.0236(9) Uani 1 1 d . . . . .
C7 C 0.7189(3) 0.3283(2) 0.86451(18) 0.0216(8) Uani 1 1 d . . . . .
O22 O 0.8411(3) 0.1843(3) 0.36585(17) 0.0577(11) Uani 1 1 d . . . . .
N13 N -0.0144(3) -0.0796(3) 0.6550(2) 0.0421(10) Uani 1 1 d . . . . .
C80 C 0.3991(3) 0.0172(3) 0.70531(19) 0.0258(9) Uani 1 1 d . . . . .
C44 C 0.4204(3) 0.1919(3) 0.55278(19) 0.0268(9) Uani 1 1 d . . . . .
H44 H 0.4311 0.1876 0.5117 0.032 Uiso 1 1 calc R . . . .
C53 C 0.7294(3) 0.1545(3) 0.62657(19) 0.0270(9) Uani 1 1 d . . . . .
H53 H 0.7831 0.1661 0.6615 0.032 Uiso 1 1 calc R . . . .
C35 C 0.5939(3) 0.1343(2) 0.81218(18) 0.0231(9) Uani 1 1 d . . . . .
H35 H 0.6337 0.1553 0.7830 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3417(3) 0.4043(3) 0.97346(19) 0.0257(9) Uani 1 1 d . . . . .
O23 O 0.9637(3) 0.2053(3) 0.44249(19) 0.0640(12) Uani 1 1 d . . . . .
C46 C 0.5683(3) 0.1151(3) 0.52432(19) 0.0256(9) Uani 1 1 d . . . . .
H46 H 0.5120 0.1004 0.4902 0.031 Uiso 1 1 calc R . . . .
C72 C 0.8848(3) 0.3462(3) 0.6320(2) 0.0301(10) Uani 1 1 d . . . . .
N5 N 0.4884(4) 0.7102(3) 0.9019(2) 0.0528(12) Uani 1 1 d . . . . .
C9 C 0.4357(3) 0.3497(2) 0.90757(18) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.8094(3) 0.3142(3) 0.85782(18) 0.0247(9) Uani 1 1 d . . . . .
C6 C 0.6864(3) 0.3210(3) 0.92134(18) 0.0247(9) Uani 1 1 d . . . . .
C16 C 0.2572(3) 0.3787(3) 0.92277(19) 0.0267(9) Uani 1 1 d . . . . .
C47 C 0.6516(3) 0.0909(3) 0.51707(19) 0.0249(9) Uani 1 1 d . . . . .
C42 C 0.3309(3) 0.2098(3) 0.56490(19) 0.0283(9) Uani 1 1 d . . . . .
C10 C 0.4312(3) 0.3884(3) 0.96436(19) 0.0265(9) Uani 1 1 d . . . . .
H10 H 0.4885 0.4050 0.9982 0.032 Uiso 1 1 calc R . . . .
C55 C 0.6109(3) 0.5038(3) 0.79612(19) 0.0270(9) Uani 1 1 d . . . . .
O26 O 0.4216(3) 0.4119(3) 0.66506(19) 0.0604(11) Uani 1 1 d . . . . .
O20 O 0.5720(3) 0.3451(3) 0.48794(18) 0.0706(13) Uani 1 1 d . . . . .
C17 C 0.2649(3) 0.3408(3) 0.8642(2) 0.0275(9) Uani 1 1 d . . . . .
H17 H 0.2086 0.3251 0.8299 0.033 Uiso 1 1 calc R . . . .
C38 C 0.2086(3) 0.2211(3) 0.6273(2) 0.0296(10) Uani 1 1 d . . . . .
N9 N 0.6105(3) 0.3116(3) 0.4528(2) 0.0479(11) Uani 1 1 d . . . . .
C8 C 0.5930(3) 0.3304(3) 0.93343(19) 0.0263(9) Uani 1 1 d . . . . .
H8 H 0.5830 0.3332 0.9746 0.032 Uiso 1 1 calc R . . . .
C73 C 0.8367(3) 0.3172(3) 0.56328(19) 0.0267(9) Uani 1 1 d . . . . .
C12 C 0.3358(3) 0.4455(3) 1.0317(2) 0.0306(10) Uani 1 1 d . . . . .
H12 H 0.3933 0.4639 1.0656 0.037 Uiso 1 1 calc R . . . .
C52 C 0.7326(3) 0.1106(3) 0.56862(19) 0.0259(9) Uani 1 1 d . . . . .
O30 O 0.3498(4) -0.3092(3) 0.7874(3) 0.0928(17) Uani 1 1 d . . . . .
O15 O 0.5058(4) 0.7840(3) 0.9243(3) 0.0933(18) Uani 1 1 d . . . . .
C26 C 0.3238(3) 0.1467(3) 0.9067(2) 0.0303(10) Uani 1 1 d . . . . .
H26 H 0.3706 0.1532 0.9439 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8658(3) 0.2939(3) 0.9036(2) 0.0331(10) Uani 1 1 d . . . . .
H3 H 0.9260 0.2843 0.8974 0.040 Uiso 1 1 calc R . . . .
N10 N 0.8842(3) 0.2113(3) 0.4198(2) 0.0441(11) Uani 1 1 d . . . . .
C24 C 0.2280(4) 0.1553(3) 0.9131(2) 0.0326(10) Uani 1 1 d . . . . .
C34 C 0.6267(3) 0.0888(3) 0.85172(19) 0.0269(9) Uani 1 1 d . . . . .
O21 O 0.5733(4) 0.2866(4) 0.3983(2) 0.0996(19) Uani 1 1 d . . . . .
C28 C 0.4736(4) 0.0704(3) 0.8952(2) 0.0336(11) Uani 1 1 d . . . . .
H28 H 0.4313 0.0478 0.9229 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2493(4) 0.4592(3) 1.0398(2) 0.0358(11) Uani 1 1 d . . . . .
H13 H 0.2462 0.4864 1.0791 0.043 Uiso 1 1 calc R . . . .
C75 C 0.7462(3) 0.3266(3) 0.5403(2) 0.0295(10) Uani 1 1 d . . . . .
H75 H 0.7133 0.3509 0.5671 0.035 Uiso 1 1 calc R . . . .
C61 C 0.7084(4) 0.6616(3) 0.8107(2) 0.0366(11) Uani 1 1 d . . . . .
H61 H 0.7596 0.6509 0.7917 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5640(3) 0.0546(3) 0.8935(2) 0.0312(10) Uani 1 1 d . . . . .
C33 C 0.7181(4) 0.0738(3) 0.8512(2) 0.0340(10) Uani 1 1 d . . . . .
H33 H 0.7603 0.0960 0.8233 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7476(4) 0.0285(3) 0.8893(2) 0.0420(12) Uani 1 1 d . . . . .
H32 H 0.8111 0.0215 0.8891 0.050 Uiso 1 1 calc R . . . .
O31 O 0.6589(4) -0.1920(4) 0.7086(3) 0.105(2) Uani 1 1 d . . . . .
C81 C 0.4265(3) -0.0562(3) 0.71687(19) 0.0280(9) Uani 1 1 d . . . . .
C76 C 0.7052(3) 0.2999(3) 0.4778(2) 0.0318(10) Uani 1 1 d . . . . .
C56 C 0.6213(3) 0.5946(3) 0.81650(19) 0.0290(10) Uani 1 1 d . . . . .
C58 C 0.5629(4) 0.6938(3) 0.8679(2) 0.0366(11) Uani 1 1 d . . . . .
C87 C 0.0799(4) -0.0337(3) 0.6867(2) 0.0379(11) Uani 1 1 d . . . . .
H87 H 0.1091 -0.0570 0.7166 0.045 Uiso 1 1 calc R . . . .
C48 C 0.6555(3) 0.0460(3) 0.4596(2) 0.0306(10) Uani 1 1 d . . . . .
H48 H 0.6002 0.0313 0.4249 0.037 Uiso 1 1 calc R . . . .
N6 N 1.0257(4) 0.5494(3) 0.8429(2) 0.0638(15) Uani 1 1 d D . . . .
C5 C 0.7460(3) 0.3009(3) 0.96778(19) 0.0324(10) Uani 1 1 d . . . . .
H5 H 0.7253 0.2964 1.0061 0.039 Uiso 1 1 calc R . . . .
C25 C 0.1497(3) 0.1443(3) 0.8618(2) 0.0307(10) Uani 1 1 d . . . . .
C57 C 0.5483(4) 0.6111(3) 0.8453(2) 0.0337(10) Uani 1 1 d . . . . .
H57 H 0.4885 0.5654 0.8493 0.040 Uiso 1 1 calc R . . . .
C14 C 0.1645(4) 0.4325(3) 0.9895(2) 0.0413(12) Uani 1 1 d . . . . .
H14 H 0.1036 0.4413 0.9949 0.050 Uiso 1 1 calc R . . . .
C4 C 0.8335(4) 0.2876(3) 0.9590(2) 0.0373(11) Uani 1 1 d . . . . .
H4 H 0.8722 0.2740 0.9911 0.045 Uiso 1 1 calc R . . . .
C15 C 0.1693(4) 0.3941(3) 0.9327(2) 0.0362(11) Uani 1 1 d . . . . .
H15 H 0.1117 0.3773 0.8991 0.043 Uiso 1 1 calc R . . . .
C49 C 0.7365(4) 0.0236(3) 0.4532(2) 0.0391(12) Uani 1 1 d . . . . .
H49 H 0.7381 -0.0059 0.4142 0.047 Uiso 1 1 calc R . . . .
C50 C 0.8174(4) 0.0440(3) 0.5040(2) 0.0430(12) Uani 1 1 d . . . . .
H50 H 0.8742 0.0284 0.4993 0.052 Uiso 1 1 calc R . . . .
C21 C 0.0460(4) 0.1714(3) 0.9344(2) 0.0428(12) Uani 1 1 d . . . . .
H21 H -0.0164 0.1761 0.9417 0.051 Uiso 1 1 calc R . . . .
O13 O 0.8678(4) 0.7977(3) 0.7966(3) 0.0831(16) Uani 1 1 d . . . . .
C20 C 0.0562(4) 0.1494(3) 0.8740(2) 0.0348(11) Uani 1 1 d . . . . .
C31 C 0.6843(4) -0.0080(3) 0.9290(2) 0.0479(13) Uani 1 1 d . . . . .
H31 H 0.7036 -0.0414 0.9545 0.057 Uiso 1 1 calc R . . . .
C79 C 0.8828(3) 0.2811(3) 0.5237(2) 0.0326(10) Uani 1 1 d . . . . .
H79 H 0.9456 0.2755 0.5390 0.039 Uiso 1 1 calc R . . . .
C39 C 0.1594(4) 0.2469(3) 0.5830(2) 0.0423(12) Uani 1 1 d . . . . .
H39 H 0.1016 0.2601 0.5892 0.051 Uiso 1 1 calc R . . . .
C37 C 0.0899(3) 0.2206(3) 0.6941(2) 0.0397(12) Uani 1 1 d . . . . .
H37A H 0.0323 0.1820 0.6602 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.0968 0.2794 0.6954 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.0761 0.2054 0.7334 0.060 Uiso 1 1 calc GR . . . .
C1 C 0.9117(4) 0.2952(3) 0.7845(2) 0.0387(11) Uani 1 1 d . . . . .
H1A H 0.9165 0.2985 0.7417 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.8966 0.2365 0.7892 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.9778 0.3336 0.8123 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.8164(4) 0.0864(3) 0.5609(2) 0.0384(11) Uani 1 1 d . . . . .
H51 H 0.8720 0.0994 0.5951 0.046 Uiso 1 1 calc R . . . .
C59 C 0.6482(4) 0.7625(3) 0.8621(2) 0.0460(13) Uani 1 1 d . . . . .
H59 H 0.6573 0.8196 0.8775 0.055 Uiso 1 1 calc R . . . .
C77 C 0.7473(4) 0.2616(3) 0.4364(2) 0.0338(11) Uani 1 1 d . . . . .
H77 H 0.7165 0.2424 0.3935 0.041 Uiso 1 1 calc R . . . .
N4 N 0.8128(4) 0.8136(3) 0.8276(3) 0.0664(15) Uani 1 1 d . . . . .
C19 C -0.0650(4) 0.0611(3) 0.7827(3) 0.0493(14) Uani 1 1 d . . . . .
H19A H -0.0150 0.0585 0.7572 0.074 Uiso 1 1 calc GR . . . .
H19B H -0.1295 0.0555 0.7561 0.074 Uiso 1 1 calc GR . . . .
H19C H -0.0797 0.0145 0.8048 0.074 Uiso 1 1 calc GR . . . .
N11 N 0.6327(5) -0.1375(4) 0.6932(3) 0.0833(19) Uani 1 1 d . . . . .
C41 C 0.2777(4) 0.2357(3) 0.5191(2) 0.0433(12) Uani 1 1 d . . . . .
H41 H 0.3004 0.2406 0.4814 0.052 Uiso 1 1 calc R . . . .
C60 C 0.7194(4) 0.7437(3) 0.8329(2) 0.0432(13) Uani 1 1 d . . . . .
C30 C 0.5943(4) 0.0048(3) 0.9310(2) 0.0431(12) Uani 1 1 d . . . . .
H30 H 0.5519 -0.0201 0.9580 0.052 Uiso 1 1 calc R . . . .
C22 C 0.1255(4) 0.1864(3) 0.9835(2) 0.0453(13) Uani 1 1 d . . . . .
H22 H 0.1185 0.2025 1.0246 0.054 Uiso 1 1 calc R . . . .
C78 C 0.8363(4) 0.2531(3) 0.4614(2) 0.0357(11) Uani 1 1 d . . . . .
C86 C 0.5131(4) -0.0635(3) 0.6986(2) 0.0369(11) Uani 1 1 d . . . . .
H86 H 0.5531 -0.0240 0.6775 0.044 Uiso 1 1 calc R . . . .
O14 O 0.8290(4) 0.8848(3) 0.8553(3) 0.119(2) Uani 1 1 d . . . . .
C62 C 0.9596(4) 0.5052(3) 0.7916(2) 0.0465(13) Uani 1 1 d . . . . .
H62 H 0.9865 0.4818 0.7603 0.056 Uiso 1 1 calc R . . . .
C65 C 0.6177(5) 0.4629(4) 0.6214(3) 0.0546(15) Uani 1 1 d . . . . .
H65 H 0.5475 0.4248 0.6050 0.065 Uiso 1 1 calc R . . . .
C82 C 0.3683(4) -0.1150(3) 0.7468(2) 0.0381(11) Uani 1 1 d . . . . .
H82 H 0.3092 -0.1106 0.7598 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2154(4) 0.1781(3) 0.9733(2) 0.0397(12) Uani 1 1 d . . . . .
H23 H 0.2696 0.1879 1.0075 0.048 Uiso 1 1 calc R . . . .
O32 O 0.6754(5) -0.0897(4) 0.6611(4) 0.160(3) Uani 1 1 d . . . . .
C85 C 0.5400(4) -0.1297(3) 0.7119(3) 0.0472(13) Uani 1 1 d . . . . .
C40 C 0.1944(4) 0.2540(4) 0.5279(2) 0.0498(14) Uani 1 1 d . . . . .
H40 H 0.1597 0.2716 0.4964 0.060 Uiso 1 1 calc R . . . .
C83 C 0.3980(4) -0.1800(3) 0.7572(3) 0.0488(14) Uani 1 1 d . . . . .
N12 N 0.3343(5) -0.2441(4) 0.7881(4) 0.092(2) Uani 1 1 d . . . . .
C84 C 0.4835(4) -0.1898(4) 0.7407(3) 0.0521(14) Uani 1 1 d . . . . .
H84 H 0.5022 -0.2354 0.7488 0.063 Uiso 1 1 calc R . . . .
N7 N 0.6418(5) 0.5422(4) 0.6183(3) 0.0784(17) Uani 1 1 d . . . . .
C68 C 0.3640(4) 0.4189(3) 0.6999(3) 0.0498(14) Uani 1 1 d . . . . .
H68 H 0.3661 0.3937 0.7347 0.060 Uiso 1 1 calc R . . . .
N8 N 0.2999(5) 0.4578(4) 0.6936(3) 0.0771(17) Uani 1 1 d D . . . .
C88 C -0.0750(5) -0.1627(4) 0.6659(3) 0.076(2) Uani 1 1 d . . . . .
H88A H -0.0875 -0.2070 0.6293 0.114 Uiso 1 1 calc GR . . . .
H88B H -0.1416 -0.1638 0.6740 0.114 Uiso 1 1 calc GR . . . .
H88C H -0.0367 -0.1733 0.7017 0.114 Uiso 1 1 calc GR . . . .
C89 C -0.0619(5) -0.0504(4) 0.6071(4) 0.080(2) Uani 1 1 d . . . . .
H89A H -0.0196 0.0097 0.6094 0.119 Uiso 1 1 calc GR . . . .
H89B H -0.1316 -0.0567 0.6125 0.119 Uiso 1 1 calc GR . . . .
H89C H -0.0669 -0.0843 0.5667 0.119 Uiso 1 1 calc GR . . . .
C69 C 0.2399(5) 0.4680(4) 0.7393(3) 0.078(2) Uani 1 1 d . . . . .
H69A H 0.2470 0.4346 0.7701 0.117 Uiso 1 1 calc GR . . . .
H69B H 0.1666 0.4480 0.7189 0.117 Uiso 1 1 calc GR . . . .
H69C H 0.2656 0.5283 0.7597 0.117 Uiso 1 1 calc GR . . . .
O29 O 0.2749(6) -0.2256(5) 0.8160(4) 0.182(4) Uani 1 1 d . . . . .
C63 C 1.1351(4) 0.5706(5) 0.8545(3) 0.079(2) Uani 1 1 d . . . . .
H63A H 1.1525 0.5426 0.8189 0.118 Uiso 1 1 calc GR . . . .
H63B H 1.1556 0.5512 0.8913 0.118 Uiso 1 1 calc GR . . . .
H63C H 1.1722 0.6325 0.8614 0.118 Uiso 1 1 calc GR . . . .
C94_a C 0.9875(10) 0.5551(8) 0.9011(5) 0.058(3) Uiso 0.5 1 d D . P A 1
H94A_a H 0.9794 0.6093 0.9110 0.087 Uiso 0.5 1 calc GR . P A 1
H94B_a H 1.0375 0.5520 0.9349 0.087 Uiso 0.5 1 calc GR . P A 1
H94C_a H 0.9202 0.5077 0.8960 0.087 Uiso 0.5 1 calc GR . P A 1
C66 C 0.7406(9) 0.6048(5) 0.6495(4) 0.121(4) Uani 1 1 d . . . . .
H66A H 0.7718 0.5828 0.6813 0.181 Uiso 1 1 calc GR . . . .
H66B H 0.7328 0.6562 0.6690 0.181 Uiso 1 1 calc GR . . . .
H66C H 0.7854 0.6188 0.6198 0.181 Uiso 1 1 calc GR . . . .
C70_a C 0.2576(13) 0.4704(10) 0.6332(6) 0.079(4) Uiso 0.5 1 d D . P B 1
H70A_a H 0.2889 0.5309 0.6320 0.119 Uiso 0.5 1 calc GR . P B 1
H70B_a H 0.1821 0.4519 0.6273 0.119 Uiso 0.5 1 calc GR . P B 1
H70C_a H 0.2739 0.4367 0.6000 0.119 Uiso 0.5 1 calc GR . P B 1
C92 C 0.0738(7) -0.0508(6) 0.9391(4) 0.038(2) Uiso 0.5 1 d . . P . .
H92A H 0.1331 -0.0064 0.9692 0.056 Uiso 0.5 1 calc GR . P . .
H92B H 0.0301 -0.0905 0.9606 0.056 Uiso 0.5 1 calc GR . P . .
H92C H 0.0331 -0.0244 0.9171 0.056 Uiso 0.5 1 calc GR . P . .
N14 N 0.1100(7) -0.0951(6) 0.8967(4) 0.054(2) Uiso 0.5 1 d D . P . .
C90 C 0.1232(7) -0.0764(7) 0.8430(5) 0.043(2) Uiso 0.5 1 d . . P . .
H90 H 0.1082 -0.0295 0.8340 0.051 Uiso 0.5 1 calc R . P . .
O34 O 0.1497(7) -0.1090(6) 0.8073(5) 0.081(3) Uiso 0.5 1 d . . P . .
C67 C 0.5683(9) 0.5748(7) 0.5901(5) 0.146(4) Uani 1 1 d . . . . .
H67A H 0.5931 0.6000 0.5560 0.220 Uiso 1 1 calc GR . . . .
H67B H 0.5626 0.6183 0.6212 0.220 Uiso 1 1 calc GR . . . .
H67C H 0.5001 0.5279 0.5743 0.220 Uiso 1 1 calc GR . . . .
C91 C 0.1291(16) -0.1593(11) 0.9114(10) 0.137(7) Uiso 0.5 1 d D . P . .
H91A H 0.1369 -0.1548 0.9562 0.206 Uiso 0.5 1 calc GR . P . .
H91B H 0.1933 -0.1583 0.8994 0.206 Uiso 0.5 1 calc GR . P . .
H91C H 0.0713 -0.2128 0.8897 0.206 Uiso 0.5 1 calc GR . P . .
O24 O 0.9866(6) 0.6198(5) 0.6120(3) 0.0521(19) Uiso 0.5 1 d D . P . .
C97 C 1.0764(12) 0.6043(11) 0.6616(7) 0.094(5) Uiso 0.5 1 d D . P . .
H97A H 1.0629 0.5452 0.6659 0.113 Uiso 0.5 1 calc R . P . .
H97B H 1.1504 0.6408 0.6650 0.113 Uiso 0.5 1 calc R . P . .
C95 C 0.8708(10) 0.5451(9) 0.5102(6) 0.072(4) Uiso 0.5 1 d D . P . .
H95A H 0.8585 0.4936 0.4797 0.107 Uiso 0.5 1 calc GR . P . .
H95B H 0.9027 0.5955 0.4934 0.107 Uiso 0.5 1 calc GR . P . .
H95C H 0.8046 0.5433 0.5196 0.107 Uiso 0.5 1 calc GR . P . .
C96 C 0.9429(14) 0.5498(10) 0.5688(7) 0.115(6) Uiso 0.5 1 d D . P . .
H96A H 0.9034 0.5039 0.5882 0.138 Uiso 0.5 1 calc R . P . .
H96B H 0.9996 0.5352 0.5561 0.138 Uiso 0.5 1 calc R . P . .
C98 C 1.0191(12) 0.6399(10) 0.6835(8) 0.093(5) Uiso 0.5 1 d D . P . .
H24 H 0.9856 0.6590 0.6507 0.139 Uiso 0.5 1 calc GR . P . .
H98A H 1.0623 0.6890 0.7171 0.139 Uiso 0.5 1 calc GR . P . .
H98B H 0.9658 0.5986 0.6993 0.139 Uiso 0.5 1 calc GR . P . .
C64_b C 0.9940(16) 0.6113(12) 0.8789(9) 0.129(7) Uiso 0.5 1 d D . P A 2
H64A_b H 1.0073 0.6612 0.8603 0.193 Uiso 0.5 1 calc GR . P A 2
H64B_b H 1.0339 0.6291 0.9216 0.193 Uiso 0.5 1 calc GR . P A 2
H64C_b H 0.9197 0.5845 0.8785 0.193 Uiso 0.5 1 calc GR . P A 2
C93_b C 0.3103(15) 0.5116(11) 0.6471(8) 0.102(6) Uiso 0.5 1 d D . P B 2
H93A_b H 0.3594 0.5700 0.6666 0.154 Uiso 0.5 1 calc GR . P B 2
H93B_b H 0.2424 0.5118 0.6308 0.154 Uiso 0.5 1 calc GR . P B 2
H93C_b H 0.3360 0.4885 0.6133 0.154 Uiso 0.5 1 calc GR . P B 2
H1 H 0.508(3) 0.345(3) 0.698(2) 0.023(13) Uiso 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 Ni2 3.3746(5) . ?
Dy1 Ni1 3.4369(6) . ?
Dy1 O1 2.326(3) . ?
Dy1 O10 2.354(3) . ?
Dy1 O18 2.269(3) . ?
Dy1 O3 2.283(3) . ?
Dy1 O12 2.411(3) . ?
Dy1 O2 2.650(3) . ?
Dy1 O25 2.335(3) . ?
Dy1 O17 2.362(3) . ?
Dy2 Ni1 3.3652(5) . ?
Dy2 O7 2.437(3) . ?
Dy2 O9 2.247(3) . ?
Dy2 O27 2.362(3) . ?
Dy2 O4 2.345(3) . ?
Dy2 O8 2.600(3) . ?
Dy2 O6 2.197(3) . ?
Dy2 O33 2.390(3) . ?
Dy2 N2 2.465(3) . ?
Ni2 O7 2.093(3) . ?
Ni2 O1 2.037(3) . ?
Ni2 O3 2.021(3) . ?
Ni2 O11 2.028(3) . ?
Ni2 O4 2.084(3) . ?
Ni2 N1 2.002(3) . ?
Ni1 O7 2.109(3) . ?
Ni1 O1 2.023(3) . ?
Ni1 O10 2.076(3) . ?
Ni1 O9 2.006(3) . ?
Ni1 O28 2.042(3) . ?
Ni1 N3 2.006(3) . ?
O7 C36 1.370(5) . ?
O1 H1 0.75(5) . ?
O10 C54 1.349(4) . ?
O9 C43 1.323(5) . ?
O28 C80 1.259(5) . ?
O18 C72 1.280(5) . ?
O3 C7 1.313(5) . ?
O27 C80 1.255(5) . ?
O12 C55 1.256(5) . ?
O11 C55 1.252(5) . ?
O4 C18 1.350(4) . ?
O8 C38 1.385(5) . ?
O8 C37 1.426(5) . ?
O6 C25 1.303(5) . ?
O2 C2 1.387(5) . ?
O2 C1 1.432(5) . ?
O25 C65 1.227(6) . ?
O33 C87 1.235(5) . ?
N3 C45 1.414(5) . ?
N3 C44 1.272(5) . ?
N1 C9 1.414(5) . ?
N1 C8 1.283(5) . ?
O17 C62 1.219(6) . ?
N2 C27 1.417(5) . ?
N2 C26 1.297(5) . ?
O19 C72 1.240(5) . ?
O5 C20 1.376(6) . ?
O5 C19 1.438(6) . ?
C36 C27 1.425(5) . ?
C36 C35 1.363(6) . ?
C54 C45 1.435(5) . ?
C54 C53 1.372(6) . ?
C27 C28 1.361(6) . ?
O16 N5 1.215(6) . ?
C45 C46 1.370(5) . ?
C43 C42 1.407(6) . ?
C43 C38 1.416(6) . ?
C18 C9 1.439(6) . ?
C18 C17 1.366(6) . ?
C7 C2 1.414(6) . ?
C7 C6 1.422(5) . ?
O22 N10 1.209(5) . ?
N13 C87 1.305(6) . ?
N13 C88 1.455(6) . ?
N13 C89 1.434(8) . ?
C80 C81 1.499(6) . ?
C44 H44 0.9500 . ?
C44 C42 1.460(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.418(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.405(6) . ?
C11 C16 1.410(6) . ?
C11 C10 1.427(6) . ?
C11 C12 1.418(6) . ?
O23 N10 1.214(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.409(6) . ?
C72 C73 1.518(6) . ?
N5 O15 1.217(6) . ?
N5 C58 1.469(6) . ?
C9 C10 1.368(5) . ?
C2 C3 1.373(6) . ?
C6 C8 1.447(6) . ?
C6 C5 1.408(6) . ?
C16 C17 1.414(6) . ?
C16 C15 1.404(6) . ?
C47 C52 1.408(6) . ?
C47 C48 1.420(5) . ?
C42 C41 1.407(6) . ?
C10 H10 0.9500 . ?
C55 C56 1.511(6) . ?
O26 C68 1.230(6) . ?
O20 N9 1.212(5) . ?
C17 H17 0.9500 . ?
C38 C39 1.351(6) . ?
N9 O21 1.203(5) . ?
N9 C76 1.472(6) . ?
C8 H8 0.9500 . ?
C73 C75 1.385(6) . ?
C73 C79 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(6) . ?
C52 C51 1.418(6) . ?
O30 N12 1.220(7) . ?
C26 H26 0.9500 . ?
C26 C24 1.441(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
N10 C78 1.479(6) . ?
C24 C25 1.414(6) . ?
C24 C23 1.403(6) . ?
C34 C29 1.425(6) . ?
C34 C33 1.410(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(6) . ?
C61 H61 0.9500 . ?
C61 C56 1.387(6) . ?
C61 C60 1.374(6) . ?
C29 C30 1.418(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.359(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.406(7) . ?
O31 N11 1.207(6) . ?
C81 C86 1.388(6) . ?
C81 C82 1.382(6) . ?
C76 C77 1.385(6) . ?
C56 C57 1.385(6) . ?
C58 C57 1.370(6) . ?
C58 C59 1.387(7) . ?
C87 H87 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.356(6) . ?
N6 C62 1.298(7) . ?
N6 C63 1.430(7) . ?
N6 C94_a 1.486(10) . ?
N6 C64_b 1.481(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(6) . ?
C25 C20 1.420(6) . ?
C57 H57 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.367(6) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.395(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(6) . ?
C21 C22 1.376(7) . ?
O13 N4 1.191(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.375(7) . ?
C79 H79 0.9500 . ?
C79 C78 1.386(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.399(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C51 H51 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.383(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.370(7) . ?
N4 C60 1.463(7) . ?
N4 O14 1.216(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N11 O32 1.225(7) . ?
N11 C85 1.478(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.360(7) . ?
C30 H30 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.379(6) . ?
C86 H86 0.9500 . ?
C86 C85 1.387(7) . ?
C62 H62 0.9500 . ?
C65 H65 0.9500 . ?
C65 N7 1.299(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.372(7) . ?
C23 H23 0.9500 . ?
C85 C84 1.369(7) . ?
C40 H40 0.9500 . ?
C83 N12 1.482(7) . ?
C83 C84 1.375(7) . ?
N12 O29 1.220(8) . ?
C84 H84 0.9500 . ?
N7 C66 1.416(11) . ?
N7 C67 1.463(9) . ?
C68 H68 0.9500 . ?
C68 N8 1.316(7) . ?
N8 C69 1.450(8) . ?
N8 C70_a 1.479(13) . ?
N8 C93_b 1.482(14) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C94_a H94A_a 0.9800 . ?
C94_a H94B_a 0.9800 . ?
C94_a H94C_a 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C70_a H70A_a 0.9800 . ?
C70_a H70B_a 0.9800 . ?
C70_a H70C_a 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 N14 1.399(12) . ?
N14 C90 1.314(13) . ?
N14 C91 1.307(15) . ?
C90 H90 0.9500 . ?
C90 O34 1.096(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O24 C97 1.689(14) . ?
O24 C96 1.311(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.290(14) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.513(15) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C98 H24 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C64_b H64A_b 0.9800 . ?
C64_b H64B_b 0.9800 . ?
C64_b H64C_b 0.9800 . ?
C93_b H93A_b 0.9800 . ?
C93_b H93B_b 0.9800 . ?
C93_b H93C_b 0.9800 . ?

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
Ni2 Dy1 Ni1 53.984(12) . . ?
O1 Dy1 Ni2 36.32(7) . . ?
O1 Dy1 Ni1 34.80(7) . . ?
O1 Dy1 O10 71.01(10) . . ?
O1 Dy1 O12 74.48(10) . . ?
O1 Dy1 O2 122.43(9) . . ?
O1 Dy1 O25 81.49(11) . . ?
O1 Dy1 O17 142.45(11) . . ?
O10 Dy1 Ni2 83.71(6) . . ?
O10 Dy1 Ni1 36.29(6) . . ?
O10 Dy1 O12 145.26(9) . . ?
O10 Dy1 O2 76.75(9) . . ?
O10 Dy1 O17 143.20(11) . . ?
O18 Dy1 Ni2 163.60(8) . . ?
O18 Dy1 Ni1 111.39(8) . . ?
O18 Dy1 O1 136.32(10) . . ?
O18 Dy1 O10 79.99(10) . . ?
O18 Dy1 O3 141.20(10) . . ?
O18 Dy1 O12 130.20(10) . . ?
O18 Dy1 O2 79.60(10) . . ?
O18 Dy1 O25 75.92(11) . . ?
O18 Dy1 O17 77.60(11) . . ?
O3 Dy1 Ni2 35.68(7) . . ?
O3 Dy1 Ni1 75.68(7) . . ?
O3 Dy1 O1 71.06(10) . . ?
O3 Dy1 O10 88.67(9) . . ?
O3 Dy1 O12 76.49(10) . . ?
O3 Dy1 O2 61.66(9) . . ?
O3 Dy1 O25 142.69(10) . . ?
O3 Dy1 O17 90.82(11) . . ?
O12 Dy1 Ni2 65.86(6) . . ?
O12 Dy1 Ni1 109.01(7) . . ?
O12 Dy1 O2 120.34(10) . . ?
O2 Dy1 Ni2 94.94(6) . . ?
O2 Dy1 Ni1 99.99(6) . . ?
O25 Dy1 Ni2 110.71(8) . . ?
O25 Dy1 Ni1 96.00(9) . . ?
O25 Dy1 O10 106.09(11) . . ?
O25 Dy1 O12 72.04(10) . . ?
O25 Dy1 O2 154.34(10) . . ?
O25 Dy1 O17 96.30(13) . . ?
O17 Dy1 Ni2 115.43(8) . . ?
O17 Dy1 Ni1 166.28(9) . . ?
O17 Dy1 O12 69.31(11) . . ?
O17 Dy1 O2 70.78(11) . . ?
O7 Dy2 Ni1 38.62(6) . . ?
O7 Dy2 O8 123.87(9) . . ?
O7 Dy2 N2 66.35(10) . . ?
O9 Dy2 Ni1 35.26(7) . . ?
O9 Dy2 O7 72.98(9) . . ?
O9 Dy2 O27 83.26(10) . . ?
O9 Dy2 O4 89.50(9) . . ?
O9 Dy2 O8 63.05(9) . . ?
O9 Dy2 O33 83.92(10) . . ?
O9 Dy2 N2 138.96(10) . . ?
O27 Dy2 Ni1 68.42(6) . . ?
O27 Dy2 O7 71.32(9) . . ?
O27 Dy2 O8 131.17(10) . . ?
O27 Dy2 O33 73.65(11) . . ?
O27 Dy2 N2 79.00(11) . . ?
O4 Dy2 Ni1 83.87(6) . . ?
O4 Dy2 O7 70.06(9) . . ?
O4 Dy2 O27 141.14(9) . . ?
O4 Dy2 O8 76.23(10) . . ?
O4 Dy2 O33 143.54(11) . . ?
O4 Dy2 N2 81.95(10) . . ?
O8 Dy2 Ni1 95.50(6) . . ?
O6 Dy2 Ni1 172.50(8) . . ?
O6 Dy2 O7 136.34(10) . . ?
O6 Dy2 O9 146.94(11) . . ?
O6 Dy2 O27 117.04(10) . . ?
O6 Dy2 O4 88.87(10) . . ?
O6 Dy2 O8 84.54(10) . . ?
O6 Dy2 O33 78.04(11) . . ?
O6 Dy2 N2 73.30(11) . . ?
O33 Dy2 Ni1 109.00(8) . . ?
O33 Dy2 O7 139.76(10) . . ?
O33 Dy2 O8 68.82(11) . . ?
O33 Dy2 N2 124.84(11) . . ?
N2 Dy2 Ni1 103.73(8) . . ?
N2 Dy2 O8 149.09(10) . . ?
O7 Ni2 Dy1 95.38(7) . . ?
O1 Ni2 Dy1 42.56(8) . . ?
O1 Ni2 O7 83.06(11) . . ?
O1 Ni2 O4 106.32(11) . . ?
O3 Ni2 Dy1 41.20(7) . . ?
O3 Ni2 O7 93.46(11) . . ?
O3 Ni2 O1 82.61(11) . . ?
O3 Ni2 O11 94.74(11) . . ?
O3 Ni2 O4 169.39(11) . . ?
O11 Ni2 Dy1 86.01(8) . . ?
O11 Ni2 O7 168.97(12) . . ?
O11 Ni2 O1 90.70(11) . . ?
O11 Ni2 O4 90.91(11) . . ?
O4 Ni2 Dy1 148.55(7) . . ?
O4 Ni2 O7 82.18(11) . . ?
N1 Ni2 Dy1 129.63(10) . . ?
N1 Ni2 O7 98.94(12) . . ?
N1 Ni2 O1 172.20(13) . . ?
N1 Ni2 O3 89.73(12) . . ?
N1 Ni2 O11 88.46(12) . . ?
N1 Ni2 O4 81.45(12) . . ?
Dy2 Ni1 Dy1 127.539(15) . . ?
O7 Ni1 Dy1 93.29(7) . . ?
O7 Ni1 Dy2 46.14(7) . . ?
O1 Ni1 Dy1 41.01(8) . . ?
O1 Ni1 Dy2 94.05(8) . . ?
O1 Ni1 O7 82.98(11) . . ?
O1 Ni1 O10 83.04(11) . . ?
O1 Ni1 O28 166.31(12) . . ?
O10 Ni1 Dy1 42.13(7) . . ?
O10 Ni1 Dy2 151.64(7) . . ?
O10 Ni1 O7 105.64(10) . . ?
O9 Ni1 Dy1 131.67(8) . . ?
O9 Ni1 Dy2 40.29(8) . . ?
O9 Ni1 O7 85.30(11) . . ?
O9 Ni1 O1 91.20(12) . . ?
O9 Ni1 O10 166.82(11) . . ?
O9 Ni1 O28 94.81(11) . . ?
O28 Ni1 Dy1 133.30(8) . . ?
O28 Ni1 Dy2 82.76(8) . . ?
O28 Ni1 O7 85.27(10) . . ?
O28 Ni1 O10 93.43(11) . . ?
N3 Ni1 Dy1 93.69(9) . . ?
N3 Ni1 Dy2 127.21(10) . . ?
N3 Ni1 O7 172.81(12) . . ?
N3 Ni1 O1 101.21(13) . . ?
N3 Ni1 O10 80.80(12) . . ?
N3 Ni1 O9 88.75(13) . . ?
N3 Ni1 O28 91.22(12) . . ?
Ni2 O7 Dy2 101.27(11) . . ?
Ni2 O7 Ni1 94.74(10) . . ?
Ni1 O7 Dy2 95.24(10) . . ?
C36 O7 Dy2 113.9(2) . . ?
C36 O7 Ni2 120.3(2) . . ?
C36 O7 Ni1 126.1(2) . . ?
Dy1 O1 H1 115(3) . . ?
Ni2 O1 Dy1 101.12(12) . . ?
Ni2 O1 H1 111(3) . . ?
Ni1 O1 Dy1 104.19(13) . . ?
Ni1 O1 Ni2 99.20(12) . . ?
Ni1 O1 H1 123(4) . . ?
Ni1 O10 Dy1 101.57(11) . . ?
C54 O10 Dy1 129.1(2) . . ?
C54 O10 Ni1 105.9(2) . . ?
Ni1 O9 Dy2 104.45(12) . . ?
C43 O9 Dy2 129.8(3) . . ?
C43 O9 Ni1 123.7(2) . . ?
C80 O28 Ni1 125.7(3) . . ?
C72 O18 Dy1 170.9(3) . . ?
Ni2 O3 Dy1 103.11(12) . . ?
C7 O3 Dy1 130.9(2) . . ?
C7 O3 Ni2 123.9(2) . . ?
C80 O27 Dy2 132.2(3) . . ?
C55 O12 Dy1 135.5(3) . . ?
C55 O11 Ni2 124.4(3) . . ?
Ni2 O4 Dy2 104.64(11) . . ?
C18 O4 Dy2 126.6(2) . . ?
C18 O4 Ni2 107.2(2) . . ?
C38 O8 Dy2 116.5(2) . . ?
C38 O8 C37 117.5(4) . . ?
C37 O8 Dy2 123.8(3) . . ?
C25 O6 Dy2 139.8(3) . . ?
C2 O2 Dy1 116.9(2) . . ?
C2 O2 C1 116.9(3) . . ?
C1 O2 Dy1 126.2(2) . . ?
C65 O25 Dy1 142.4(3) . . ?
C87 O33 Dy2 127.8(3) . . ?
C45 N3 Ni1 108.8(3) . . ?
C44 N3 Ni1 127.3(3) . . ?
C44 N3 C45 123.9(4) . . ?
C9 N1 Ni2 110.1(3) . . ?
C8 N1 Ni2 126.7(3) . . ?
C8 N1 C9 123.2(3) . . ?
C62 O17 Dy1 136.6(3) . . ?
C27 N2 Dy2 112.4(2) . . ?
C26 N2 Dy2 128.3(3) . . ?
C26 N2 C27 118.5(4) . . ?
C20 O5 C19 114.6(4) . . ?
O7 C36 C27 117.3(4) . . ?
C35 C36 O7 123.3(4) . . ?
C35 C36 C27 119.4(4) . . ?
O10 C54 C45 118.1(4) . . ?
O10 C54 C53 123.5(4) . . ?
C53 C54 C45 118.4(4) . . ?
N2 C27 C36 116.3(4) . . ?
C28 C27 N2 123.2(4) . . ?
C28 C27 C36 120.2(4) . . ?
N3 C45 C54 113.8(3) . . ?
C46 C45 N3 124.8(4) . . ?
C46 C45 C54 121.1(4) . . ?
O9 C43 C42 124.6(4) . . ?
O9 C43 C38 117.3(4) . . ?
C42 C43 C38 118.1(4) . . ?
O4 C18 C9 118.6(4) . . ?
O4 C18 C17 122.7(4) . . ?
C17 C18 C9 118.7(4) . . ?
O3 C7 C2 117.8(3) . . ?
O3 C7 C6 124.5(4) . . ?
C2 C7 C6 117.7(4) . . ?
C87 N13 C88 121.7(5) . . ?
C87 N13 C89 121.0(5) . . ?
C89 N13 C88 117.3(5) . . ?
O28 C80 C81 115.2(4) . . ?
O27 C80 O28 126.9(4) . . ?
O27 C80 C81 117.9(4) . . ?
N3 C44 H44 117.7 . . ?
N3 C44 C42 124.6(4) . . ?
C42 C44 H44 117.7 . . ?
C54 C53 H53 119.4 . . ?
C54 C53 C52 121.2(4) . . ?
C52 C53 H53 119.4 . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C34 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C16 C11 C10 118.7(4) . . ?
C16 C11 C12 119.4(4) . . ?
C12 C11 C10 121.9(4) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(4) . . ?
C47 C46 H46 119.7 . . ?
O18 C72 C73 116.6(4) . . ?
O19 C72 O18 126.0(4) . . ?
O19 C72 C73 117.4(4) . . ?
O16 N5 O15 123.7(5) . . ?
O16 N5 C58 118.5(4) . . ?
O15 N5 C58 117.7(5) . . ?
N1 C9 C18 114.1(3) . . ?
C10 C9 N1 125.2(4) . . ?
C10 C9 C18 120.4(4) . . ?
O2 C2 C7 112.0(4) . . ?
C3 C2 O2 125.3(4) . . ?
C3 C2 C7 122.7(4) . . ?
C7 C6 C8 123.4(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C8 117.9(4) . . ?
C11 C16 C17 119.3(4) . . ?
C15 C16 C11 117.9(4) . . ?
C15 C16 C17 122.8(4) . . ?
C46 C47 C48 122.0(4) . . ?
C52 C47 C46 119.1(4) . . ?
C52 C47 C48 118.9(4) . . ?
C43 C42 C44 122.7(4) . . ?
C43 C42 C41 118.9(4) . . ?
C41 C42 C44 118.4(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
O12 C55 C56 117.0(4) . . ?
O11 C55 O12 128.1(4) . . ?
O11 C55 C56 114.9(4) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
O8 C38 C43 112.3(4) . . ?
C39 C38 O8 125.7(4) . . ?
C39 C38 C43 122.0(4) . . ?
O20 N9 C76 118.9(4) . . ?
O21 N9 O20 122.3(5) . . ?
O21 N9 C76 118.8(4) . . ?
N1 C8 C6 125.2(4) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
C75 C73 C72 120.1(4) . . ?
C79 C73 C72 119.9(4) . . ?
C79 C73 C75 120.0(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 H12 119.4 . . ?
C47 C52 C53 119.7(4) . . ?
C47 C52 C51 118.7(4) . . ?
C51 C52 C53 121.6(4) . . ?
N2 C26 H26 116.8 . . ?
N2 C26 C24 126.5(4) . . ?
C24 C26 H26 116.8 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
O22 N10 O23 124.3(4) . . ?
O22 N10 C78 118.2(4) . . ?
O23 N10 C78 117.5(4) . . ?
C25 C24 C26 122.9(4) . . ?
C23 C24 C26 117.2(4) . . ?
C23 C24 C25 119.9(4) . . ?
C35 C34 C29 118.7(4) . . ?
C35 C34 C33 123.0(4) . . ?
C33 C34 C29 118.4(4) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C73 C75 H75 120.8 . . ?
C76 C75 C73 118.4(4) . . ?
C76 C75 H75 120.8 . . ?
C56 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C56 118.9(4) . . ?
C28 C29 C34 118.9(4) . . ?
C28 C29 C30 122.5(4) . . ?
C30 C29 C34 118.6(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 121.9(4) . . ?
C32 C33 H33 119.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C86 C81 C80 119.3(4) . . ?
C82 C81 C80 120.8(4) . . ?
C82 C81 C86 119.9(4) . . ?
C75 C76 N9 118.7(4) . . ?
C75 C76 C77 123.8(4) . . ?
C77 C76 N9 117.5(4) . . ?
C61 C56 C55 119.8(4) . . ?
C57 C56 C55 120.1(4) . . ?
C57 C56 C61 119.9(4) . . ?
C57 C58 N5 118.8(4) . . ?
C57 C58 C59 122.2(4) . . ?
C59 C58 N5 118.9(4) . . ?
O33 C87 N13 124.5(5) . . ?
O33 C87 H87 117.8 . . ?
N13 C87 H87 117.8 . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(4) . . ?
C49 C48 H48 119.3 . . ?
C62 N6 C63 125.9(5) . . ?
C62 N6 C94_a 118.9(6) . . ?
C62 N6 C64_b 113.7(10) . . ?
C63 N6 C94_a 111.8(7) . . ?
C63 N6 C64_b 114.7(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.2 . . ?
O6 C25 C24 123.1(4) . . ?
O6 C25 C20 119.4(4) . . ?
C24 C25 C20 117.5(4) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.5(4) . . ?
C58 C57 H57 120.2 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C16 C15 H15 119.1 . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H15 119.1 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(5) . . ?
C51 C50 H50 119.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.5(5) . . ?
O5 C20 C25 120.8(4) . . ?
O5 C20 C21 118.0(4) . . ?
C21 C20 C25 120.8(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(5) . . ?
C30 C31 H31 120.0 . . ?
C73 C79 H79 120.5 . . ?
C73 C79 C78 119.0(4) . . ?
C78 C79 H79 120.5 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(5) . . ?
C40 C39 H39 120.2 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C58 C59 H59 121.6 . . ?
C60 C59 C58 116.8(4) . . ?
C60 C59 H59 121.6 . . ?
C76 C77 H77 122.2 . . ?
C78 C77 C76 115.6(4) . . ?
C78 C77 H77 122.2 . . ?
O13 N4 C60 118.7(5) . . ?
O13 N4 O14 124.0(5) . . ?
O14 N4 C60 117.2(5) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O31 N11 O32 124.6(6) . . ?
O31 N11 C85 118.2(5) . . ?
O32 N11 C85 117.2(5) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C61 C60 C59 122.7(4) . . ?
C61 C60 N4 118.1(5) . . ?
C59 C60 N4 119.2(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C79 C78 N10 118.6(4) . . ?
C77 C78 N10 118.3(4) . . ?
C77 C78 C79 123.1(4) . . ?
C81 C86 H86 120.6 . . ?
C85 C86 C81 118.8(4) . . ?
C85 C86 H86 120.6 . . ?
O17 C62 N6 127.5(5) . . ?
O17 C62 H62 116.3 . . ?
N6 C62 H62 116.3 . . ?
O25 C65 H65 116.9 . . ?
O25 C65 N7 126.1(6) . . ?
N7 C65 H65 116.9 . . ?
C81 C82 H82 120.8 . . ?
C83 C82 C81 118.3(5) . . ?
C83 C82 H82 120.8 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C86 C85 N11 119.1(5) . . ?
C84 C85 N11 117.8(5) . . ?
C84 C85 C86 123.1(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C82 C83 N12 118.3(5) . . ?
C82 C83 C84 124.3(5) . . ?
C84 C83 N12 117.4(5) . . ?
O30 N12 C83 117.8(6) . . ?
O29 N12 O30 124.3(6) . . ?
O29 N12 C83 117.7(5) . . ?
C85 C84 C83 115.7(5) . . ?
C85 C84 H84 122.1 . . ?
C83 C84 H84 122.1 . . ?
C65 N7 C66 120.2(7) . . ?
C65 N7 C67 124.0(8) . . ?
C66 N7 C67 115.5(7) . . ?
O26 C68 H68 116.8 . . ?
O26 C68 N8 126.4(6) . . ?
N8 C68 H68 116.8 . . ?
C68 N8 C69 122.7(6) . . ?
C68 N8 C70_a 122.6(8) . . ?
C68 N8 C93_b 117.4(9) . . ?
C69 N8 C70_a 112.1(8) . . ?
C69 N8 C93_b 118.0(9) . . ?
N13 C88 H88A 109.5 . . ?
N13 C88 H88B 109.5 . . ?
N13 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N13 C89 H89A 109.5 . . ?
N13 C89 H89B 109.5 . . ?
N13 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C94_a H94A_a 109.5 . . ?
N6 C94_a H94B_a 109.5 . . ?
N6 C94_a H94C_a 109.5 . . ?
H94A_a C94_a H94B_a 109.5 . . ?
H94A_a C94_a H94C_a 109.5 . . ?
H94B_a C94_a H94C_a 109.5 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C70_a H70A_a 109.5 . . ?
N8 C70_a H70B_a 109.5 . . ?
N8 C70_a H70C_a 109.5 . . ?
H70A_a C70_a H70B_a 109.5 . . ?
H70A_a C70_a H70C_a 109.5 . . ?
H70B_a C70_a H70C_a 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N14 C92 H92A 109.5 . . ?
N14 C92 H92B 109.5 . . ?
N14 C92 H92C 109.5 . . ?
C90 N14 C92 123.2(10) . . ?
C91 N14 C92 117.7(12) . . ?
C91 N14 C90 119.1(13) . . ?
N14 C90 H90 116.5 . . ?
O34 C90 N14 127.1(12) . . ?
O34 C90 H90 116.5 . . ?
N7 C67 H67A 109.5 . . ?
N7 C67 H67B 109.5 . . ?
N7 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N14 C91 H91A 109.5 . . ?
N14 C91 H91B 109.5 . . ?
N14 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C96 O24 C97 105.8(11) . . ?
O24 C97 H97A 117.7 . . ?
O24 C97 H97B 117.7 . . ?
H97A C97 H97B 114.8 . . ?
C98 C97 O24 61.0(10) . . ?
C98 C97 H97A 117.7 . . ?
C98 C97 H97B 117.7 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
O24 C96 C95 121.1(14) . . ?
O24 C96 H96A 107.1 . . ?
O24 C96 H96B 107.1 . . ?
C95 C96 H96A 107.1 . . ?
C95 C96 H96B 107.1 . . ?
H96A C96 H96B 106.8 . . ?
C97 C98 H24 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H24 C98 H98A 109.5 . . ?
H24 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N6 C64_b H64A_b 109.5 . . ?
N6 C64_b H64B_b 109.5 . . ?
N6 C64_b H64C_b 109.5 . . ?
H64A_b C64_b H64B_b 109.5 . . ?
H64A_b C64_b H64C_b 109.5 . . ?
H64B_b C64_b H64C_b 109.5 . . ?
N8 C93_b H93A_b 109.5 . . ?
N8 C93_b H93B_b 109.5 . . ?
N8 C93_b H93C_b 109.5 . . ?
H93A_b C93_b H93B_b 109.5 . . ?
H93A_b C93_b H93C_b 109.5 . . ?
H93B_b C93_b H93C_b 109.5 . . ?

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
Dy1 O10 C54 C45 -92.0(4) . . . . ?
Dy1 O10 C54 C53 88.9(4) . . . . ?
Dy1 O3 C7 C2 -6.1(5) . . . . ?
Dy1 O3 C7 C6 174.3(3) . . . . ?
Dy1 O12 C55 O11 -3.2(7) . . . . ?
Dy1 O12 C55 C56 174.4(3) . . . . ?
Dy1 O2 C2 C7 7.3(4) . . . . ?
Dy1 O2 C2 C3 -175.3(3) . . . . ?
Dy1 O25 C65 N7 111.8(7) . . . . ?
Dy1 O17 C62 N6 -140.5(5) . . . . ?
Dy2 O7 C36 C27 -29.9(4) . . . . ?
Dy2 O7 C36 C35 148.5(3) . . . . ?
Dy2 O9 C43 C42 -171.9(3) . . . . ?
Dy2 O9 C43 C38 7.6(5) . . . . ?
Dy2 O27 C80 O28 -21.8(6) . . . . ?
Dy2 O27 C80 C81 156.5(3) . . . . ?
Dy2 O4 C18 C9 101.8(4) . . . . ?
Dy2 O4 C18 C17 -77.8(5) . . . . ?
Dy2 O8 C38 C43 -8.9(4) . . . . ?
Dy2 O8 C38 C39 173.0(4) . . . . ?
Dy2 O6 C25 C24 -19.8(7) . . . . ?
Dy2 O6 C25 C20 160.0(3) . . . . ?
Dy2 O33 C87 N13 160.5(3) . . . . ?
Dy2 N2 C27 C36 26.1(4) . . . . ?
Dy2 N2 C27 C28 -148.1(4) . . . . ?
Dy2 N2 C26 C24 16.9(6) . . . . ?
Ni2 O7 C36 C27 90.5(4) . . . . ?
Ni2 O7 C36 C35 -91.1(4) . . . . ?
Ni2 O3 C7 C2 154.9(3) . . . . ?
Ni2 O3 C7 C6 -24.7(5) . . . . ?
Ni2 O11 C55 O12 5.0(6) . . . . ?
Ni2 O11 C55 C56 -172.7(3) . . . . ?
Ni2 O4 C18 C9 -22.2(4) . . . . ?
Ni2 O4 C18 C17 158.2(3) . . . . ?
Ni2 N1 C9 C18 19.0(4) . . . . ?
Ni2 N1 C9 C10 -156.0(3) . . . . ?
Ni2 N1 C8 C6 3.9(6) . . . . ?
Ni1 O7 C36 C27 -146.5(3) . . . . ?
Ni1 O7 C36 C35 31.9(5) . . . . ?
Ni1 O10 C54 C45 28.0(4) . . . . ?
Ni1 O10 C54 C53 -151.1(3) . . . . ?
Ni1 O9 C43 C42 27.2(5) . . . . ?
Ni1 O9 C43 C38 -153.3(3) . . . . ?
Ni1 O28 C80 O27 27.0(6) . . . . ?
Ni1 O28 C80 C81 -151.4(3) . . . . ?
Ni1 N3 C45 C54 -21.6(4) . . . . ?
Ni1 N3 C45 C46 152.6(3) . . . . ?
Ni1 N3 C44 C42 -3.2(6) . . . . ?
O7 C36 C27 N2 2.1(5) . . . . ?
O7 C36 C27 C28 176.5(4) . . . . ?
O7 C36 C35 C34 -178.8(4) . . . . ?
O10 C54 C45 N3 -5.4(5) . . . . ?
O10 C54 C45 C46 -179.8(3) . . . . ?
O10 C54 C53 C52 -178.5(4) . . . . ?
O9 C43 C42 C44 -0.9(6) . . . . ?
O9 C43 C42 C41 178.8(4) . . . . ?
O9 C43 C38 O8 2.3(5) . . . . ?
O9 C43 C38 C39 -179.5(4) . . . . ?
O28 C80 C81 C86 3.4(6) . . . . ?
O28 C80 C81 C82 -178.3(4) . . . . ?
O18 C72 C73 C75 12.6(6) . . . . ?
O18 C72 C73 C79 -167.0(4) . . . . ?
O3 C7 C2 O2 -2.1(5) . . . . ?
O3 C7 C2 C3 -179.5(4) . . . . ?
O3 C7 C6 C8 2.2(6) . . . . ?
O3 C7 C6 C5 -179.9(4) . . . . ?
O27 C80 C81 C86 -175.1(4) . . . . ?
O27 C80 C81 C82 3.2(6) . . . . ?
O12 C55 C56 C61 -10.6(6) . . . . ?
O12 C55 C56 C57 174.4(4) . . . . ?
O11 C55 C56 C61 167.3(4) . . . . ?
O11 C55 C56 C57 -7.6(6) . . . . ?
O4 C18 C9 N1 3.0(5) . . . . ?
O4 C18 C9 C10 178.3(4) . . . . ?
O4 C18 C17 C16 180.0(4) . . . . ?
O8 C38 C39 C40 178.6(4) . . . . ?
O6 C25 C20 O5 -1.5(7) . . . . ?
O6 C25 C20 C21 -174.7(4) . . . . ?
O2 C2 C3 C4 -177.7(4) . . . . ?
O25 C65 N7 C66 -9.1(10) . . . . ?
O25 C65 N7 C67 178.6(7) . . . . ?
N3 C45 C46 C47 -175.5(4) . . . . ?
N3 C44 C42 C43 -12.4(7) . . . . ?
N3 C44 C42 C41 168.0(4) . . . . ?
N1 C9 C10 C11 176.4(4) . . . . ?
N2 C27 C28 C29 176.2(4) . . . . ?
N2 C26 C24 C25 2.3(7) . . . . ?
N2 C26 C24 C23 -175.9(4) . . . . ?
O19 C72 C73 C75 -167.8(4) . . . . ?
O19 C72 C73 C79 12.6(6) . . . . ?
C36 C27 C28 C29 2.2(7) . . . . ?
C36 C35 C34 C29 2.6(6) . . . . ?
C36 C35 C34 C33 -178.7(4) . . . . ?
C54 C45 C46 C47 -1.7(6) . . . . ?
C54 C53 C52 C47 -1.9(6) . . . . ?
C54 C53 C52 C51 177.4(4) . . . . ?
C27 N2 C26 C24 -174.7(4) . . . . ?
C27 C36 C35 C34 -0.5(6) . . . . ?
C27 C28 C29 C34 -0.1(7) . . . . ?
C27 C28 C29 C30 -179.1(5) . . . . ?
O16 N5 C58 C57 -1.2(7) . . . . ?
O16 N5 C58 C59 -178.3(5) . . . . ?
C45 N3 C44 C42 176.2(4) . . . . ?
C45 C54 C53 C52 2.4(6) . . . . ?
C45 C46 C47 C52 2.2(6) . . . . ?
C45 C46 C47 C48 -179.0(4) . . . . ?
C43 C42 C41 C40 0.9(7) . . . . ?
C43 C38 C39 C40 0.6(8) . . . . ?
C18 C9 C10 C11 1.7(6) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
C7 C6 C8 N1 9.5(7) . . . . ?
C7 C6 C5 C4 -0.6(7) . . . . ?
O22 N10 C78 C79 177.4(4) . . . . ?
O22 N10 C78 C77 -2.1(7) . . . . ?
C80 C81 C86 C85 177.4(5) . . . . ?
C80 C81 C82 C83 -178.8(5) . . . . ?
C44 N3 C45 C54 158.9(4) . . . . ?
C44 N3 C45 C46 -26.9(6) . . . . ?
C44 C42 C41 C40 -179.5(5) . . . . ?
C53 C54 C45 N3 173.9(3) . . . . ?
C53 C54 C45 C46 -0.6(6) . . . . ?
C53 C52 C51 C50 -179.8(4) . . . . ?
C35 C36 C27 N2 -176.4(4) . . . . ?
C35 C36 C27 C28 -2.0(6) . . . . ?
C35 C34 C29 C28 -2.3(6) . . . . ?
C35 C34 C29 C30 176.7(4) . . . . ?
C35 C34 C33 C32 -179.1(4) . . . . ?
C11 C16 C17 C18 1.7(6) . . . . ?
C11 C16 C15 C14 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
O23 N10 C78 C79 -1.5(7) . . . . ?
O23 N10 C78 C77 179.0(4) . . . . ?
C46 C47 C52 C53 -0.4(6) . . . . ?
C46 C47 C52 C51 -179.8(4) . . . . ?
C46 C47 C48 C49 179.6(4) . . . . ?
C72 C73 C75 C76 179.7(4) . . . . ?
C72 C73 C79 C78 178.4(4) . . . . ?
N5 C58 C57 C56 -175.9(4) . . . . ?
N5 C58 C59 C60 176.2(5) . . . . ?
C9 N1 C8 C6 -176.0(4) . . . . ?
C9 C18 C17 C16 0.4(6) . . . . ?
C2 C7 C6 C8 -177.4(4) . . . . ?
C2 C7 C6 C5 0.5(6) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C6 C7 C2 O2 177.6(3) . . . . ?
C6 C7 C2 C3 0.1(6) . . . . ?
C6 C5 C4 C3 0.1(7) . . . . ?
C16 C11 C10 C9 0.5(6) . . . . ?
C16 C11 C12 C13 1.4(6) . . . . ?
C47 C52 C51 C50 -0.4(7) . . . . ?
C47 C48 C49 C50 0.8(7) . . . . ?
C42 C43 C38 O8 -178.2(4) . . . . ?
C42 C43 C38 C39 0.0(7) . . . . ?
C42 C41 C40 C39 -0.3(8) . . . . ?
C10 C11 C16 C17 -2.2(6) . . . . ?
C10 C11 C16 C15 179.4(4) . . . . ?
C10 C11 C12 C13 -179.1(4) . . . . ?
C55 C56 C57 C58 174.9(4) . . . . ?
O26 C68 N8 C69 -175.7(6) . . . . ?
O26 C68 N8 C70_a 24.2(12) . . . . ?
O26 C68 N8 C93_b -11.7(12) . . . . ?
O20 N9 C76 C75 0.7(7) . . . . ?
O20 N9 C76 C77 -179.9(5) . . . . ?
C17 C18 C9 N1 -177.4(4) . . . . ?
C17 C18 C9 C10 -2.1(6) . . . . ?
C17 C16 C15 C14 -178.5(5) . . . . ?
C38 C43 C42 C44 179.6(4) . . . . ?
C38 C43 C42 C41 -0.8(6) . . . . ?
C38 C39 C40 C41 -0.5(8) . . . . ?
N9 C76 C77 C78 179.0(4) . . . . ?
C8 N1 C9 C18 -161.1(4) . . . . ?
C8 N1 C9 C10 23.9(6) . . . . ?
C8 C6 C5 C4 177.4(4) . . . . ?
C73 C75 C76 N9 -178.5(4) . . . . ?
C73 C75 C76 C77 2.1(7) . . . . ?
C73 C79 C78 N10 -177.6(4) . . . . ?
C73 C79 C78 C77 1.8(7) . . . . ?
C12 C11 C16 C17 177.4(4) . . . . ?
C12 C11 C16 C15 -1.0(6) . . . . ?
C12 C11 C10 C9 -179.1(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C52 C47 C48 C49 -1.6(6) . . . . ?
O15 N5 C58 C57 176.3(5) . . . . ?
O15 N5 C58 C59 -0.8(8) . . . . ?
C26 N2 C27 C36 -144.1(4) . . . . ?
C26 N2 C27 C28 41.7(6) . . . . ?
C26 C24 C25 O6 -3.9(7) . . . . ?
C26 C24 C25 C20 176.3(4) . . . . ?
C26 C24 C23 C22 -179.0(5) . . . . ?
C24 C25 C20 O5 178.3(4) . . . . ?
C24 C25 C20 C21 5.1(7) . . . . ?
C34 C29 C30 C31 2.3(8) . . . . ?
C34 C33 C32 C31 2.6(8) . . . . ?
O21 N9 C76 C75 -178.4(5) . . . . ?
O21 N9 C76 C77 1.0(7) . . . . ?
C28 C29 C30 C31 -178.7(5) . . . . ?
C13 C14 C15 C16 1.0(8) . . . . ?
C75 C73 C79 C78 -1.3(6) . . . . ?
C75 C76 C77 C78 -1.6(7) . . . . ?
C61 C56 C57 C58 -0.1(7) . . . . ?
C29 C34 C33 C32 -0.4(7) . . . . ?
C33 C34 C29 C28 178.9(4) . . . . ?
C33 C34 C29 C30 -2.1(7) . . . . ?
C33 C32 C31 C30 -2.4(8) . . . . ?
C32 C31 C30 C29 -0.1(8) . . . . ?
O31 N11 C85 C86 175.3(7) . . . . ?
O31 N11 C85 C84 -5.9(10) . . . . ?
C81 C86 C85 N11 -179.4(5) . . . . ?
C81 C86 C85 C84 1.8(9) . . . . ?
C81 C82 C83 N12 -178.7(5) . . . . ?
C81 C82 C83 C84 1.2(9) . . . . ?
C76 C77 C78 N10 179.0(4) . . . . ?
C76 C77 C78 C79 -0.4(7) . . . . ?
C56 C61 C60 C59 1.5(8) . . . . ?
C56 C61 C60 N4 178.7(5) . . . . ?
C58 C59 C60 C61 -0.6(8) . . . . ?
C58 C59 C60 N4 -177.7(5) . . . . ?
C48 C47 C52 C53 -179.3(4) . . . . ?
C48 C47 C52 C51 1.4(6) . . . . ?
C48 C49 C50 C51 0.2(8) . . . . ?
C5 C6 C8 N1 -168.4(4) . . . . ?
C25 C24 C23 C22 2.8(7) . . . . ?
C57 C58 C59 C60 -0.7(8) . . . . ?
C15 C16 C17 C18 -179.9(4) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
O13 N4 C60 C61 11.0(9) . . . . ?
O13 N4 C60 C59 -171.7(6) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C79 C73 C75 C76 -0.6(6) . . . . ?
C37 O8 C38 C43 -172.3(4) . . . . ?
C37 O8 C38 C39 9.6(7) . . . . ?
C1 O2 C2 C7 -171.6(4) . . . . ?
C1 O2 C2 C3 5.8(6) . . . . ?
C59 C58 C57 C56 1.0(7) . . . . ?
C19 O5 C20 C25 61.0(5) . . . . ?
C19 O5 C20 C21 -125.6(5) . . . . ?
N11 C85 C84 C83 -180.0(6) . . . . ?
C60 C61 C56 C55 -176.1(4) . . . . ?
C60 C61 C56 C57 -1.1(7) . . . . ?
C22 C21 C20 O5 -175.1(5) . . . . ?
C22 C21 C20 C25 -1.7(7) . . . . ?
C86 C81 C82 C83 -0.5(7) . . . . ?
C86 C85 C84 C83 -1.2(9) . . . . ?
O14 N4 C60 C61 -169.4(6) . . . . ?
O14 N4 C60 C59 7.9(9) . . . . ?
C82 C81 C86 C85 -0.9(7) . . . . ?
C82 C83 N12 O30 167.3(6) . . . . ?
C82 C83 N12 O29 -17.6(11) . . . . ?
C82 C83 C84 C85 -0.4(9) . . . . ?
C23 C24 C25 O6 174.3(4) . . . . ?
C23 C24 C25 C20 -5.6(7) . . . . ?
O32 N11 C85 C86 -7.3(10) . . . . ?
O32 N11 C85 C84 171.6(7) . . . . ?
N12 C83 C84 C85 179.5(6) . . . . ?
C84 C83 N12 O30 -12.5(10) . . . . ?
C84 C83 N12 O29 162.5(8) . . . . ?
C88 N13 C87 O33 -178.1(5) . . . . ?
C89 N13 C87 O33 2.9(8) . . . . ?
C63 N6 C62 O17 -175.4(6) . . . . ?
C94_a N6 C62 O17 26.9(10) . . . . ?
C92 N14 C90 O34 -178.8(11) . . . . ?
C91 N14 C90 O34 -0.3(19) . . . . ?
C97 O24 C96 C95 -169.6(14) . . . . ?
C96 O24 C97 C98 -137.6(14) . . . . ?
C64_b N6 C62 O17 -23.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
